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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MKTILRFVAGYDIASHKKKTGGYPWERGKA
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MKTILRFVAGYDIASHKKKTGGYPWERGKA

Chain assignments

Content subtype: combined_19832_2mlu.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

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     MKTILRFVAGYDIASHKKKTGGYPWERGKA
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     MKTILRFVAGYDIASHKKKTGGYPWERGKA
     

   • Total number of assignments
     • ¹H chemical shifts: 202
     • ¹³C chemical shifts: 98
     • ¹⁵N chemical shifts: 28
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	LYS	HZ1	7.782
         2	LYS	HZ2	7.782
         2	LYS	HZ3	7.782
         17	LYS	HZ1	7.616
         17	LYS	HZ2	7.616
         17	LYS	HZ3	7.616
         18	LYS	HZ1	7.682
         18	LYS	HZ2	7.682
         18	LYS	HZ3	7.682
         19	LYS	HZ1	7.604
         19	LYS	HZ2	7.604
         19	LYS	HZ3	7.604

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	192	190	99.0
         13C chemical shifts	143	98	68.5
         15N chemical shifts	32	28	87.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	63	62	98.4
         13C chemical shifts	60	22	36.7
         15N chemical shifts	29	26	89.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	129	128	99.2
         13C chemical shifts	83	76	91.6
         15N chemical shifts	3	2	66.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	14	14	100.0
         13C chemical shifts	14	14	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	20	95.2
         13C chemical shifts	20	19	95.0
         15N chemical shifts	1	0	0.0

   • Peptide bond of PRO
     • A:24:PRO, CB: 31.516 ppm, CG: 27.448 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:16:HIS, CG: None ppm, CD2: 120.155 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 82.0%, tau-tautomer 16.2%, pi-tautomer 1.9%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:4:ILE, CD1: 13.517 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 73.1%, gauche- 23.3%
       • Rotameric_state (coordinates): gauche+
     • A:5:LEU, CD1: 23.19 ppm, CD2: 25.237 ppm
       • Rotameric_state (pred. by CS): gauche+ 70.5%, trans 29.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:8:VAL, CG1: 21.972 ppm, CG2: 21.768 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.6%, trans 44.1%, gauche- 25.3%
       • Rotameric_state (coordinates): gauche+
     • A:13:ILE, CD1: 13.353 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.2%, gauche- 26.3%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     MKTILRFVAGYDIASHKKKTGGYPWERGKA
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     MKTILRFVAGYDIASHKKKTGGYPWERGKA
     

   • Total number of restraints: 556
     • Intra-residue restraints, i = j : 224
     • Sequential restraints, | i - j | = 1 : 207
       • Backbone-backbone: 42
       • Backbone-side chain: 134
       • Side chain-side chain: 31
     • Medium range restraints, 1 < | i - j | < 5 : 125
       • Backbone-backbone: 22
       • Backbone-side chain: 62
       • Side chain-side chain: 41
   • Weight of restraints: 1.0 (556)
     • Intra-residue restraints, i = j : 1.0 (224)
     • Sequential restraints, | i - j | = 1 : 1.0 (207)
       • Backbone-backbone: 1.0 (42)
       • Backbone-side chain: 1.0 (134)
       • Side chain-side chain: 1.0 (31)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (125)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (62)
       • Side chain-side chain: 1.0 (41)
   • Potential type of restraints: upper-bound-parabolic (556)
     • Intra-residue restraints, i = j : upper-bound-parabolic (224)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (207)
       • Backbone-backbone: upper-bound-parabolic (42)
       • Backbone-side chain: upper-bound-parabolic (134)
       • Side chain-side chain: upper-bound-parabolic (31)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (125)
       • Backbone-backbone: upper-bound-parabolic (22)
       • Backbone-side chain: upper-bound-parabolic (62)
       • Side chain-side chain: upper-bound-parabolic (41)
   • Range of distance target values: 1.56, 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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 70.0%

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     MKTILRFVAGYDIASHKKKTGGYPWERGKA
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     .KTILRFVAGYDIASHK....GYPWE    
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   • Total number of restraints: 32
     • Phi angle constraints: 16
     • Psi angle constraints: 16
   • Total number of restraints per polymer type: 32
     • Protein: 32
   • Weight of restraints: 1.0 (32)
     • Phi angle constraints: 1.0 (16)
     • Psi angle constraints: 1.0 (16)
   • Potential type of restraints: square-well-parabolic (32)
     • Phi angle constraints: square-well-parabolic (16)
     • Psi angle constraints: square-well-parabolic (16)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A