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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WYHRLSHLHSRLQDX
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WYHRLSHLHSRLQDX

Chain assignments

Content subtype: combined_34091_5mxs.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 91
     • ¹³C chemical shifts: 55
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	97	91	93.8
         13C chemical shifts	71	55	77.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	27	96.4
         13C chemical shifts	28	14	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	69	64	92.8
         13C chemical shifts	43	41	95.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	6	6	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	15	93.8
         13C chemical shifts	15	13	86.7

   • Tautomeric state of HIS
     • A:3:HIS, CG: None ppm, CD2: 136.015 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
     • A:7:HIS, CG: None ppm, CD2: 136.12 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
     • A:9:HIS, CG: None ppm, CD2: 136.129 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:5:LEU, CD1: 24.517 ppm, CD2: 23.227 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.1%, trans 62.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:8:LEU, CD1: 24.275 ppm, CD2: 22.912 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.4%, trans 63.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:12:LEU, CD1: 24.488 ppm, CD2: 23.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.3%, trans 62.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
   • 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: 15, Sequence coverage: 93.3%

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   • Total number of restraints: 188
     • Intra-residue restraints, i = j : 78
     • Sequential restraints, | i - j | = 1 : 57
       • Backbone-backbone: 6
       • Backbone-side chain: 38
       • Side chain-side chain: 13
     • Medium range restraints, 1 < | i - j | < 5 : 53
       • Backbone-backbone: 3
       • Backbone-side chain: 29
       • Side chain-side chain: 21
   • Weight of restraints: 1.0 (188)
     • Intra-residue restraints, i = j : 1.0 (78)
     • Sequential restraints, | i - j | = 1 : 1.0 (57)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (38)
       • Side chain-side chain: 1.0 (13)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (53)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (29)
       • Side chain-side chain: 1.0 (21)
   • Potential type of restraints: upper-bound-parabolic (188)
     • Intra-residue restraints, i = j : upper-bound-parabolic (78)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (57)
       • Backbone-backbone: upper-bound-parabolic (6)
       • Backbone-side chain: upper-bound-parabolic (38)
       • Side chain-side chain: upper-bound-parabolic (13)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (53)
       • Backbone-backbone: upper-bound-parabolic (3)
       • Backbone-side chain: upper-bound-parabolic (29)
       • Side chain-side chain: upper-bound-parabolic (21)
   • Range of distance target values: 2.59, 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