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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MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
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MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS

Chain assignments

Content subtype: combined_19694_2miu.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 100.0%

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     MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
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     MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
     

   • Total number of assignments
     • ¹H chemical shifts: 535
     • ¹³C chemical shifts: 303
     • ¹⁵N chemical shifts: 101
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	591	535	90.5
         13C chemical shifts	442	303	68.6
         15N chemical shifts	106	101	95.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	196	195	99.5
         13C chemical shifts	196	98	50.0
         15N chemical shifts	95	93	97.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	395	340	86.1
         13C chemical shifts	246	205	83.3
         15N chemical shifts	11	8	72.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	33	33	100.0
         13C chemical shifts	33	33	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	61	92.4
         13C chemical shifts	65	30	46.2
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:7:CYS, CA: 59.82 ppm, CB: 30.95 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:10:CYS, CA: 59.6 ppm, CB: 32.33 ppm
       • Redox_state (pred. by CS): oxidized 8.4%, reduced 91.6%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:28:CYS, CA: 58.11 ppm, CB: 30.53 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:31:CYS, CA: 65.85 ppm, CB: 29.51 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:40:CYS, CA: 58.35 ppm, CB: 31.6 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:43:CYS, CA: 58.81 ppm, CB: 31.58 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:49:CYS, CA: 60.88 ppm, CB: 27.65 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:51:CYS, CA: 58.03 ppm, CB: 30.09 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:65:CYS, CA: 59.85 ppm, CB: 32.84 ppm
       • Redox_state (pred. by CS): oxidized 14.1%, reduced 85.9%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:68:CYS, CA: 59.79 ppm, CB: 31.2 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:71:CYS, CA: 59.77 ppm, CB: 31.91 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:89:CYS, CA: 57.64 ppm, CB: 30.94 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:92:CYS, CA: 64.1 ppm, CB: 30.09 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:26:PRO, CB: 32.66 ppm, CG: 25.97 ppm
       • Peptide_bond (pred. by CS): cis 14.3%, trans 85.7%
       • Peptide_bond (coordinates): trans
     • A:46:PRO, CB: 32.49 ppm, CG: 27.6 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:79:PRO, CB: 32.16 ppm, CG: 27.6 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:14:LEU, CD1: 22.96 ppm, CD2: 25.76 ppm
       • Rotameric_state (pred. by CS): gauche+ 78.0%, trans 22.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:20:ILE, CD1: 13.6 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.5%, gauche- 21.8%
       • Rotameric_state (coordinates): trans
     • A:21:LEU, CD1: 23.52 ppm, CD2: 25.1 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.8%, trans 34.2%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:29:VAL, CG1: 21.4 ppm, CG2: 21.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 36.9%, gauche- 25.6%
       • Rotameric_state (coordinates): trans
     • A:30:VAL, CG1: 21.27 ppm, CG2: 22.71 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.7%, trans 50.8%, gauche- 12.4%
       • Rotameric_state (coordinates): trans
     • A:35:LEU, CD1: 21.68 ppm, CD2: 24.7 ppm
       • Rotameric_state (pred. by CS): gauche+ 80.2%, trans 19.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:47:ILE, CD1: 15.34 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:54:LEU, CD1: 23.7 ppm, CD2: 25.4 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.0%, trans 33.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:75:LEU, CD1: 22.5 ppm, CD2: 25.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 78.0%, trans 22.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:76:VAL, CG1: 21.34 ppm, CG2: 23.46 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.8%, trans 59.1%, gauche- 8.2%
       • Rotameric_state (coordinates): trans
     • A:87:LEU, CD1: 22.91 ppm, CD2: 25.08 ppm
       • Rotameric_state (pred. by CS): gauche+ 71.7%, trans 28.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:88:LEU, CD1: 25.25 ppm, CD2: 26.87 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.2%, trans 33.8%, 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 99.0%

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     MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
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     .TERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
     

   • Total number of restraints: 2080
     • Intra-residue restraints, i = j : 641
     • Sequential restraints, | i - j | = 1 : 523
       • Backbone-backbone: 140
       • Backbone-side chain: 329
       • Side chain-side chain: 54
     • Medium range restraints, 1 < | i - j | < 5 : 286
       • Backbone-backbone: 56
       • Backbone-side chain: 123
       • Side chain-side chain: 107
     • Long range restraints, | i - j | >= 5 : 630
   • Weight of restraints: 1.0 (2080)
     • Intra-residue restraints, i = j : 1.0 (641)
     • Sequential restraints, | i - j | = 1 : 1.0 (523)
       • Backbone-backbone: 1.0 (140)
       • Backbone-side chain: 1.0 (329)
       • Side chain-side chain: 1.0 (54)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (286)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (123)
       • Side chain-side chain: 1.0 (107)
     • Long range restraints, | i - j | >= 5 : 1.0 (630)
   • Potential type of restraints: square-well-parabolic (2080)
     • Intra-residue restraints, i = j : square-well-parabolic (641)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (523)
       • Backbone-backbone: square-well-parabolic (140)
       • Backbone-side chain: square-well-parabolic (329)
       • Side chain-side chain: square-well-parabolic (54)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (286)
       • Backbone-backbone: square-well-parabolic (56)
       • Backbone-side chain: square-well-parabolic (123)
       • Side chain-side chain: square-well-parabolic (107)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (630)
   • Range of distance target values: 2.15, 4.15 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 99.0%

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     MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEYS
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     MTERFDCHHCNESLFGKKYILREESPYCVVCFETLFANTCEECGKPIGCDCKDLSYKDRHWHEACFHCSQCRNSLVDKPFAAKEDQLLCTDCYSNEY 
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   • Total number of restraints: 190
     • Phi angle constraints: 95
     • Psi angle constraints: 95
   • Total number of restraints per polymer type: 190
     • Protein: 190
   • Weight of restraints: 1.0 (190)
     • Phi angle constraints: 1.0 (95)
     • Psi angle constraints: 1.0 (95)
   • Potential type of restraints: square-well-parabolic (190)
     • Phi angle constraints: square-well-parabolic (95)
     • Psi angle constraints: square-well-parabolic (95)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A