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

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NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC
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NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC

Chain assignments

Content subtype: combined_16062_2kc6.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 100.0%

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     NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC
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     NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC
     

   • Total number of assignments
     • ¹H chemical shifts: 266
     • ¹³C chemical shifts: 139
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	269	266	98.9
         13C chemical shifts	208	139	66.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	104	103	99.0
         13C chemical shifts	104	45	43.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	165	163	98.8
         13C chemical shifts	104	94	90.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	17	94.4
         13C chemical shifts	18	17	94.4

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	30	29	96.7
         13C chemical shifts	28	20	71.4

   • Redox state of CYS
     • A:11:CYS, CA: None ppm, CB: 40.355 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:23:CYS, CA: 57.046 ppm, CB: 40.331 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 59.787 ppm, CB: 41.483 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:33:CYS, CA: None ppm, CB: 37.503 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:34:CYS, CA: None ppm, CB: 33.988 ppm
       • Redox_state (pred. by CS): oxidized 77.5%, reduced 22.5%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:37:CYS, CA: 59.01 ppm, CB: 48.093 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:46:CYS, CA: 58.321 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 41.5%, reduced 58.5%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:52:CYS, CA: 52.808 ppm, CB: 38.736 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 30.824 ppm, CG: 26.324 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:8:PRO, CB: 31.169 ppm, CG: 25.673 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:26:PRO, CB: 32.055 ppm, CG: 27.425 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:40:VAL, CG1: 20.05 ppm, CG2: 20.509 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.5%, trans 21.6%, gauche- 23.9%
       • Rotameric_state (coordinates): gauche+
     • A:41:VAL, CG1: 20.678 ppm, CG2: 21.746 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.6%, trans 36.3%, gauche- 17.0%
       • 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: 52, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--
     NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC
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     NPEDWFTPDTCAYGDSNTAWTTCTTPGQTCYTCCSSCFDVVGEQACQMSAQC
     

   • Total number of restraints: 953
     • Intra-residue restraints, i = j : 161
     • Sequential restraints, | i - j | = 1 : 300
       • Backbone-backbone: 72
       • Backbone-side chain: 176
       • Side chain-side chain: 52
     • Medium range restraints, 1 < | i - j | < 5 : 256
       • Backbone-backbone: 88
       • Backbone-side chain: 118
       • Side chain-side chain: 50
     • Long range restraints, | i - j | >= 5 : 236
   • Weight of restraints: 1.0 (953)
     • Intra-residue restraints, i = j : 1.0 (161)
     • Sequential restraints, | i - j | = 1 : 1.0 (300)
       • Backbone-backbone: 1.0 (72)
       • Backbone-side chain: 1.0 (176)
       • Side chain-side chain: 1.0 (52)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (256)
       • Backbone-backbone: 1.0 (88)
       • Backbone-side chain: 1.0 (118)
       • Side chain-side chain: 1.0 (50)
     • Long range restraints, | i - j | >= 5 : 1.0 (236)
   • Potential type of restraints: upper-bound-parabolic (953)
     • Intra-residue restraints, i = j : upper-bound-parabolic (161)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (300)
       • Backbone-backbone: upper-bound-parabolic (72)
       • Backbone-side chain: upper-bound-parabolic (176)
       • Side chain-side chain: upper-bound-parabolic (52)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (256)
       • Backbone-backbone: upper-bound-parabolic (88)
       • Backbone-side chain: upper-bound-parabolic (118)
       • Side chain-side chain: upper-bound-parabolic (50)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (236)
   • Range of distance target values: 2.65, 5.5 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A