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--------70--------80--------90---------
GEDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK
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GEDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK

Chain assignments

Content subtype: combined_19012_2m4l.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---------
     GEDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK
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     GEDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK
     

   • Total number of assignments
     • ¹H chemical shifts: 579
     • ¹³C chemical shifts: 329
     • ¹⁵N chemical shifts: 103
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	596	579	97.1
         13C chemical shifts	455	329	72.3
         15N chemical shifts	105	103	98.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	206	203	98.5
         13C chemical shifts	198	97	49.0
         15N chemical shifts	96	95	99.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	390	376	96.4
         13C chemical shifts	257	232	90.3
         15N chemical shifts	9	8	88.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	45	100.0
         13C chemical shifts	45	45	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	60	85.7
         13C chemical shifts	68	45	66.2
         15N chemical shifts	2	2	100.0

   • Redox state of CYS
     • A:77:CYS, CA: 53.205 ppm, CB: 30.347 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:45:PRO, CB: 28.488 ppm, CG: 24.793 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:67:PRO, CB: 32.039 ppm, CG: 22.072 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:72:PRO, CB: 31.44 ppm, CG: 25.976 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:24:HIS, CG: None ppm, CD2: 118.381 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 32.5%, tau-tautomer 67.3%, pi-tautomer 0.2%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:7:LEU, CD1: 22.423 ppm, CD2: 23.335 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.1%, trans 40.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:12:ILE, CD1: 11.938 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.3%, trans 45.7%, gauche- 52.0%
       • Rotameric_state (coordinates): gauche+
     • A:13:ILE, CD1: 9.697 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.3%, trans 6.9%, gauche- 92.8%
       • Rotameric_state (coordinates): gauche-
     • A:20:ILE, CD1: 11.155 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.1%, gauche- 66.3%
       • Rotameric_state (coordinates): trans
     • A:26:LEU, CD1: 21.728 ppm, CD2: 22.958 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.3%, trans 37.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:27:LEU, CD1: 21.58 ppm, CD2: 22.303 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.2%, trans 42.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:39:ILE, CD1: 10.491 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.0%, trans 20.6%, gauche- 78.3%
       • Rotameric_state (coordinates): trans
     • A:46:ILE, CD1: 9.172 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:55:ILE, CD1: 9.038 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:60:ILE, CD1: 11.603 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 39.9%, gauche- 58.1%
       • Rotameric_state (coordinates): trans
     • A:62:ILE, CD1: 7.276 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:65:VAL, CG1: 20.629 ppm, CG2: 20.813 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.2%, trans 26.9%, gauche- 25.9%
       • Rotameric_state (coordinates): trans
     • A:75:LEU, CD1: 20.359 ppm, CD2: 22.275 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.2%, trans 30.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:79:ILE, CD1: 12.673 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.4%, gauche- 38.7%
       • Rotameric_state (coordinates): trans
     • A:84:LEU, CD1: 20.221 ppm, CD2: 22.44 ppm
       • Rotameric_state (pred. by CS): gauche+ 72.2%, trans 27.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:86:VAL, CG1: 18.557 ppm, CG2: 20.304 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.0%, trans 13.4%, gauche- 13.6%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

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: 99, Sequence coverage: 99.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---------
     GEDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .EDWTELNSNNIIGYWSTGIEGTHKLLSFDEDGTGSFGIYSNATPISFQMFDYKIEEGRIYIYDVYPDEKTPYYLDCKISGTTLKVETGSEAGTYKKQK
     

   • Total number of restraints: 2166
     • Intra-residue restraints, i = j : 540
     • Sequential restraints, | i - j | = 1 : 546
       • Backbone-backbone: 162
       • Backbone-side chain: 338
       • Side chain-side chain: 46
     • Medium range restraints, 1 < | i - j | < 5 : 219
       • Backbone-backbone: 44
       • Backbone-side chain: 82
       • Side chain-side chain: 93
     • Long range restraints, | i - j | >= 5 : 861
   • Weight of restraints: 1.0 (2166)
     • Intra-residue restraints, i = j : 1.0 (540)
     • Sequential restraints, | i - j | = 1 : 1.0 (546)
       • Backbone-backbone: 1.0 (162)
       • Backbone-side chain: 1.0 (338)
       • Side chain-side chain: 1.0 (46)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (219)
       • Backbone-backbone: 1.0 (44)
       • Backbone-side chain: 1.0 (82)
       • Side chain-side chain: 1.0 (93)
     • Long range restraints, | i - j | >= 5 : 1.0 (861)
   • Potential type of restraints: upper-bound-parabolic (2166)
     • Intra-residue restraints, i = j : upper-bound-parabolic (540)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (546)
       • Backbone-backbone: upper-bound-parabolic (162)
       • Backbone-side chain: upper-bound-parabolic (338)
       • Side chain-side chain: upper-bound-parabolic (46)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (219)
       • Backbone-backbone: upper-bound-parabolic (44)
       • Backbone-side chain: upper-bound-parabolic (82)
       • Side chain-side chain: upper-bound-parabolic (93)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (861)
   • Range of distance target values: 2.51, 5.5 (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