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--------50--------60
EMCDVCEVWTAESLFPCRVCTRVFHDGCLRRMGYIQGDSAAEVTEMAHTETGWSCHYCDN
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EMCDVCEVWTAESLFPCRVCTRVFHDGCLRRMGYIQGDSAAEVTEMAHTETGWSCHYCDN

Chain assignments

Content subtype: combined_36075_5xht.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 60, Sequence coverage: 96.7%

     --------10--------20--------30--------40--------50--------60
     EMCDVCEVWTAESLFPCRVCTRVFHDGCLRRMGYIQGDSAAEVTEMAHTETGWSCHYCDN
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
     .MCDVCEVWTAESLFPCRVCTRVFHDGCLRRMGYIQGDSAAEVTEMAHTETGWSCHYCD 
     --------10--------20--------30--------40--------50--------- 
     

   • Total number of assignments
     • ¹H chemical shifts: 315
     • ¹³C chemical shifts: 246
     • ¹⁵N chemical shifts: 55
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	332	315	94.9
         13C chemical shifts	257	246	95.7
         15N chemical shifts	67	55	82.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	123	118	95.9
         13C chemical shifts	120	112	93.3
         15N chemical shifts	59	52	88.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	209	197	94.3
         13C chemical shifts	137	134	97.8
         15N chemical shifts	8	3	37.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	28	100.0
         13C chemical shifts	28	28	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	36	100.0
         13C chemical shifts	34	34	100.0
         15N chemical shifts	2	2	100.0

   • Redox state of CYS
     • A:3:CYS, CA: 58.32 ppm, CB: 31.12 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:6:CYS, CA: 58.11 ppm, CB: 30.12 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:17:CYS, CA: 61.25 ppm, CB: 28.65 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:20:CYS, CA: None ppm, CB: 31.98 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:28:CYS, CA: 61.44 ppm, CB: 28.44 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:55:CYS, CA: 58.32 ppm, CB: 28.14 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:58:CYS, CA: 58.21 ppm, CB: 29.74 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:16:PRO, CB: 34.68 ppm, CG: 24.41 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
   • Tautomeric state of HIS
     • A:25:HIS, CG: None ppm, CD2: 118.5 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 36.8%, tau-tautomer 62.9%, pi-tautomer 0.3%
       • Tautomeric_state (coordinates): tau-tautomer
     • A:48:HIS, CG: None ppm, CD2: 123.25 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 27.1%, tau-tautomer 1.4%, pi-tautomer 71.5%
       • Tautomeric_state (coordinates): pi-tautomer
     • A:56:HIS, CG: None ppm, CD2: 123.25 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 27.1%, tau-tautomer 1.4%, pi-tautomer 71.5%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:5:VAL, CG1: 22.19 ppm, CG2: 23.12 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.5%, trans 61.7%, gauche- 12.8%
       • Rotameric_state (coordinates): trans
     • A:8:VAL, CG1: 21.33 ppm, CG2: 23.21 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.0%, trans 56.5%, gauche- 9.5%
       • Rotameric_state (coordinates): gauche-
     • A:14:LEU, CD1: 21.54 ppm, CD2: 26.14 ppm
       • Rotameric_state (pred. by CS): gauche+ 96.0%, trans 4.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:19:VAL, CG1: 22.68 ppm, CG2: 23.14 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.1%, trans 64.6%, gauche- 14.3%
       • Rotameric_state (coordinates): trans
     • A:23:VAL, CG1: 17.54 ppm, CG2: 19.78 ppm
       • Rotameric_state (pred. by CS): gauche+ 81.9%, trans 8.0%, gauche- 10.2%
       • Rotameric_state (coordinates): gauche-
     • A:29:LEU, CD1: 22.14 ppm, CD2: 24.59 ppm
       • Rotameric_state (pred. by CS): gauche+ 74.5%, trans 25.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:35:ILE, CD1: 14.52 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.5%, trans 90.4%, gauche- 5.1%
       • Rotameric_state (coordinates): gauche+
     • A:43:VAL, CG1: 21.36 ppm, CG2: 22.25 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.1%, trans 46.5%, gauche- 16.5%
       • 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: 60, Sequence coverage: 43.3%
   • Total number of restraints: 27
     • Intra-residue restraints, i = j : 12
     • Sequential restraints, | i - j | = 1 : 7
       • Backbone-backbone: 6
       • Backbone-side chain: 1
     • Medium range restraints, 1 < | i - j | < 5 : 2
       • Backbone-backbone: 1
       • Backbone-side chain: 1
     • Long range restraints, | i - j | >= 5 : 6
   • Weight of restraints: 1.0 (27)
     • Intra-residue restraints, i = j : 1.0 (12)
     • Sequential restraints, | i - j | = 1 : 1.0 (7)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (1)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (2)
       • Backbone-backbone: 1.0 (1)
       • Backbone-side chain: 1.0 (1)
     • Long range restraints, | i - j | >= 5 : 1.0 (6)
   • Potential type of restraints: upper-bound-parabolic (27)
     • Intra-residue restraints, i = j : upper-bound-parabolic (12)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (7)
       • Backbone-backbone: upper-bound-parabolic (6)
       • Backbone-side chain: upper-bound-parabolic (1)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (2)
       • Backbone-backbone: upper-bound-parabolic (1)
       • Backbone-side chain: upper-bound-parabolic (1)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (6)
   • Range of distance target values: 2.82, 5.38 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map