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----
HQVPSGPNPLHNKK
||||||||||||||
HQVPSGPNPLHNKK

Chain assignments

Content subtype: combined_19679_2mih.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 92.9%

     --------10----
     HQVPSGPNPLHNKK
     ||||||||||| ||
     HQVPSGPNPLH.KK
     

   • Total number of assignments
     • ¹H chemical shifts: 68
     • ¹³C chemical shifts: 39
     • ¹⁵N chemical shifts: 9
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	92	67	72.8
         13C chemical shifts	63	39	61.9
         15N chemical shifts	14	9	64.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	26	23	88.5
         13C chemical shifts	28	12	42.9
         15N chemical shifts	11	9	81.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	44	66.7
         13C chemical shifts	35	27	77.1
         15N chemical shifts	3	0	0.0

       • Methyl group atoms

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

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • A:7:PRO, CB: 32.142 ppm, CG: 27.2 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:9:PRO, CB: 32.045 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 14.1%, trans 85.9%
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:1:HIS, CG: None ppm, CD2: 121.3 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 85.6%, tau-tautomer 6.8%, pi-tautomer 7.5%
       • Tautomeric_state (coordinates): biprotonated
     • A:11:HIS, CG: None ppm, CD2: 119.986 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 79.7%, tau-tautomer 18.7%, pi-tautomer 1.5%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 20.116 ppm, CG2: 21.049 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.5%, trans 26.3%, gauche- 19.3%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 23.281 ppm, CD2: 24.84 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.6%, trans 34.4%, 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: 14, Sequence coverage: 92.9%

     --------10----
     HQVPSGPNPLHNKK
     ||||||||||| ||
     HQVPSGPNPLH.KK
     

   • Total number of restraints: 88
     • Intra-residue restraints, i = j : 65
     • Sequential restraints, | i - j | = 1 : 9
       • Backbone-backbone: 5
       • Backbone-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 4
       • Backbone-backbone: 4
     • Long range restraints, | i - j | >= 5 : 10
   • Weight of restraints: 1.0 (88)
     • Intra-residue restraints, i = j : 1.0 (65)
     • Sequential restraints, | i - j | = 1 : 1.0 (9)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (4)
       • Backbone-backbone: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (10)
   • Potential type of restraints: square-well-parabolic (88)
     • Intra-residue restraints, i = j : square-well-parabolic (65)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (9)
       • Backbone-backbone: square-well-parabolic (5)
       • Backbone-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (4)
       • Backbone-backbone: square-well-parabolic (4)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (10)
   • Range of distance target values: 1.71, 4.13 (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