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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HRFLRHX
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HRFLRHX

Chain assignments

Content subtype: combined_30447_6cxp.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 7, Sequence coverage: 85.7%

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     HRFLRHX
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     HRFLRH 
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   • Total number of assignments
     • ¹H chemical shifts: 45
     • ¹³C chemical shifts: 28
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	45	93.8
         13C chemical shifts	34	28	82.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	11	91.7
         13C chemical shifts	12	6	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	34	94.4
         13C chemical shifts	22	22	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0
         13C chemical shifts	9	9	100.0

   • Tautomeric state of HIS
     • A:1:HIS, CG: None ppm, CD2: 115.636 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 0.1%, tau-tautomer 99.9%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): biprotonated
     • A:6:HIS, CG: None ppm, CD2: 114.267 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:4:LEU, CD1: 31.832 ppm, CD2: 32.515 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.8%, trans 43.2%, 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

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 7, Sequence coverage: 85.7%

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     HRFLRHX
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     HRFLRH 
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   • Total number of restraints: 173
     • Intra-residue restraints, i = j : 153
     • Sequential restraints, | i - j | = 1 : 20
       • Backbone-backbone: 9
       • Backbone-side chain: 10
       • Side chain-side chain: 1
   • Weight of restraints: 1.0 (173)
     • Intra-residue restraints, i = j : 1.0 (153)
     • Sequential restraints, | i - j | = 1 : 1.0 (20)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (10)
       • Side chain-side chain: 1.0 (1)
   • Potential type of restraints: square-well-parabolic (173)
     • Intra-residue restraints, i = j : square-well-parabolic (153)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (20)
       • Backbone-backbone: square-well-parabolic (9)
       • Backbone-side chain: square-well-parabolic (10)
       • Side chain-side chain: square-well-parabolic (1)
   • Range of distance target values: 2.3, 3.4 (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