Properties

Disulfide bonds

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

Non-standard residues

Sequence alignments

• Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--
GSQDVTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC
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GSQDVTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC

Chain assignments

Content subtype: combined_19200_2m7p.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 90.5%

     --------10--------20--------30--------40--
     GSQDVTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC
         ||||||||||||||||||||||||||||||||||||||
     ....VTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC
     

   • Total number of assignments
     • ¹H chemical shifts: 211
     • ¹³C chemical shifts: 111
     • ¹⁵N chemical shifts: 42
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	232	211	90.9
         13C chemical shifts	168	111	66.1
         15N chemical shifts	48	42	87.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	88	78	88.6
         13C chemical shifts	84	38	45.2
         15N chemical shifts	40	35	87.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	144	133	92.4
         13C chemical shifts	84	73	86.9
         15N chemical shifts	8	7	87.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	12	100.0
         13C chemical shifts	12	12	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	19	95.0
         13C chemical shifts	19	12	63.2
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:7:CYS, CA: 53.218 ppm, CB: 41.125 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 55.375 ppm, CB: 42.581 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 55.367 ppm, CB: 44.418 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:27:CYS, CA: 56.09 ppm, CB: 36.38 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:33:CYS, CA: 54.411 ppm, CB: 43.13 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:42:CYS, CA: 57.093 ppm, CB: 41.045 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:13:PRO, CB: 32.637 ppm, CG: 27.5 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:22:PRO, CB: 32.303 ppm, CG: 27.77 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:5:VAL, CG1: 21.388 ppm, CG2: 21.806 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 41.6%, gauche- 20.9%
       • Rotameric_state (coordinates): trans
     • A:9:LEU, CD1: 24.99 ppm, CD2: 24.991 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:17:ILE, CD1: 13.556 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 73.7%, gauche- 22.6%
       • Rotameric_state (coordinates): trans
     • A:21:ILE, CD1: 16.564 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:31:VAL, CG1: 22.328 ppm, CG2: 24.011 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.0%, trans 71.4%, gauche- 7.6%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 90.5%

     --------10--------20--------30--------40--
     GSQDVTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC
         ||||||||||||||||||||||||||||||||||||||
     ....VTCSLGYFPCGNITKCIPQFWRCDGQVDCDNGSDEQGC
     

   • Total number of restraints: 725
     • Intra-residue restraints, i = j : 152
     • Sequential restraints, | i - j | = 1 : 199
       • Backbone-backbone: 55
       • Backbone-side chain: 120
       • Side chain-side chain: 24
     • Medium range restraints, 1 < | i - j | < 5 : 153
       • Backbone-backbone: 33
       • Backbone-side chain: 68
       • Side chain-side chain: 52
     • Long range restraints, | i - j | >= 5 : 221
   • Weight of restraints: 1.0 (725)
     • Intra-residue restraints, i = j : 1.0 (152)
     • Sequential restraints, | i - j | = 1 : 1.0 (199)
       • Backbone-backbone: 1.0 (55)
       • Backbone-side chain: 1.0 (120)
       • Side chain-side chain: 1.0 (24)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (153)
       • Backbone-backbone: 1.0 (33)
       • Backbone-side chain: 1.0 (68)
       • Side chain-side chain: 1.0 (52)
     • Long range restraints, | i - j | >= 5 : 1.0 (221)
   • Potential type of restraints: upper-bound-parabolic (725)
     • Intra-residue restraints, i = j : upper-bound-parabolic (152)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (199)
       • Backbone-backbone: upper-bound-parabolic (55)
       • Backbone-side chain: upper-bound-parabolic (120)
       • Side chain-side chain: upper-bound-parabolic (24)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (153)
       • Backbone-backbone: upper-bound-parabolic (33)
       • Backbone-side chain: upper-bound-parabolic (68)
       • Side chain-side chain: upper-bound-parabolic (52)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (221)
   • Range of distance target values: 2.43, 5.5 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A