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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WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC
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WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC

Chain assignments

Content subtype: combined_17533_2laq.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%

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     WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC
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     WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC
     

   • Total number of assignments
     • ¹H chemical shifts: 235
     • ¹³C chemical shifts: 77
     • ¹⁵N chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	246	230	93.5
         13C chemical shifts	177	77	43.5
         15N chemical shifts	41	36	87.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	68	67	98.5
         13C chemical shifts	72	36	50.0
         15N chemical shifts	29	28	96.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	178	163	91.6
         13C chemical shifts	105	41	39.0
         15N chemical shifts	12	8	66.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	4	50.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	31	88.6
         13C chemical shifts	30	0	0.0
         15N chemical shifts	5	5	100.0

   • Redox state of CYS
     • A:24:CYS, CA: 57.3 ppm, CB: 40.74 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:36:CYS, CA: 58.71 ppm, CB: 43.09 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:4:PRO, CB: 31.78 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 9.1%, trans 90.9%
       • Peptide_bond (coordinates): trans
     • A:30:PRO, CB: 32.14 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 16.5%, trans 83.5%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:14:ILE, CD1: 13.1 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 65.8%, gauche- 30.9%
       • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%

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     WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC
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     WEWPWNRKXTKFXIXSXNXRDKWCRLNLGPAWGGRC
     

   • Total number of restraints: 363
     • Intra-residue restraints, i = j : 123
     • Sequential restraints, | i - j | = 1 : 194
       • Backbone-backbone: 37
       • Backbone-side chain: 102
       • Side chain-side chain: 55
     • Medium range restraints, 1 < | i - j | < 5 : 38
       • Backbone-backbone: 5
       • Backbone-side chain: 12
       • Side chain-side chain: 21
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (363)
     • Intra-residue restraints, i = j : 1.0 (123)
     • Sequential restraints, | i - j | = 1 : 1.0 (194)
       • Backbone-backbone: 1.0 (37)
       • Backbone-side chain: 1.0 (102)
       • Side chain-side chain: 1.0 (55)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (38)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (12)
       • Side chain-side chain: 1.0 (21)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: upper-bound-parabolic (363)
     • Intra-residue restraints, i = j : upper-bound-parabolic (123)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (194)
       • Backbone-backbone: upper-bound-parabolic (37)
       • Backbone-side chain: upper-bound-parabolic (102)
       • Side chain-side chain: upper-bound-parabolic (55)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (38)
       • Backbone-backbone: upper-bound-parabolic (5)
       • Backbone-side chain: upper-bound-parabolic (12)
       • Side chain-side chain: upper-bound-parabolic (21)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (8)
   • Range of distance target values: 2.49, 8.65 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A