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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SRSELIVHQRLFX
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SRSELIVHQRLFX

Chain assignments

Content subtype: combined_19973_2mp9.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 13, Sequence coverage: 92.3%

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   • Total number of assignments
     • ¹H chemical shifts: 77
     • ¹³C chemical shifts: 46
     • ¹⁵N chemical shifts: 11
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	ARG	HH21	7.538
         2	ARG	HH22	7.538
         10	ARG	HH21	7.522
         10	ARG	HH22	7.522

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	83	73	88.0
         13C chemical shifts	60	46	76.7
         15N chemical shifts	16	11	68.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	24	23	95.8
         13C chemical shifts	24	12	50.0
         15N chemical shifts	13	11	84.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	59	50	84.7
         13C chemical shifts	36	34	94.4
         15N chemical shifts	3	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	8	100.0
         13C chemical shifts	8	8	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	4	57.1
         13C chemical shifts	7	5	71.4

   • Tautomeric state of HIS
     • A:8:HIS, CG: None ppm, CD2: 119.954 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 79.2%, tau-tautomer 19.3%, pi-tautomer 1.5%
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:5:LEU, CD1: 23.664 ppm, CD2: 24.613 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.5%, trans 40.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:6:ILE, CD1: 12.395 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 53.6%, gauche- 43.7%
       • Rotameric_state (coordinates): trans
     • A:7:VAL, CG1: 20.634 ppm, CG2: 21.055 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.4%, trans 29.3%, gauche- 23.3%
       • Rotameric_state (coordinates): trans
     • A:11:LEU, CD1: 23.31 ppm, CD2: 24.833 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.2%, trans 34.8%, gauche- 0.0%
       • 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 13, Sequence coverage: 92.3%

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   • Total number of restraints: 173
     • Intra-residue restraints, i = j : 88
     • Sequential restraints, | i - j | = 1 : 54
       • Backbone-backbone: 14
       • Backbone-side chain: 40
     • Medium range restraints, 1 < | i - j | < 5 : 31
       • Backbone-backbone: 7
       • Backbone-side chain: 24
   • Weight of restraints: 1.0 (173)
     • Intra-residue restraints, i = j : 1.0 (88)
     • Sequential restraints, | i - j | = 1 : 1.0 (54)
       • Backbone-backbone: 1.0 (14)
       • Backbone-side chain: 1.0 (40)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (31)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (24)
   • Potential type of restraints: square-well-parabolic (173)
     • Intra-residue restraints, i = j : square-well-parabolic (88)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (54)
       • Backbone-backbone: square-well-parabolic (14)
       • Backbone-side chain: square-well-parabolic (40)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (31)
       • Backbone-backbone: square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (24)
   • Range of distance target values: 1.22, 3.56 (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