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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NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
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NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC

Chain assignments

Content subtype: combined_19841_2mm2.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60-----
     NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
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     NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
     

   • Total number of assignments
     • ¹H chemical shifts: 338
     • ¹³C chemical shifts: 192
     • ¹⁵N chemical shifts: 69
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	345	338	98.0
         13C chemical shifts	263	192	73.0
         15N chemical shifts	74	69	93.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	136	135	99.3
         13C chemical shifts	130	65	50.0
         15N chemical shifts	63	62	98.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	209	203	97.1
         13C chemical shifts	133	127	95.5
         15N chemical shifts	11	7	63.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	44	100.0
         13C chemical shifts	44	43	97.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	6	54.5

   • Redox state of CYS
     • A:2:CYS, CA: 53.145 ppm, CB: 39.052 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 53.478 ppm, CB: 38.95 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:43:CYS, CA: 53.508 ppm, CB: 31.318 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:65:CYS, CA: 56.274 ppm, CB: 47.818 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:20:PRO, CB: 31.967 ppm, CG: 27.741 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:49:PRO, CB: 31.733 ppm, CG: 27.031 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:33:HIS, CG: None ppm, CD2: 119.423 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 68.2%, tau-tautomer 30.9%, pi-tautomer 0.8%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:6:ILE, CD1: 9.14 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:7:LEU, CD1: 24.391 ppm, CD2: 25.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.3%, trans 41.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:9:ILE, CD1: 13.874 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 79.3%, gauche- 16.8%
       • Rotameric_state (coordinates): trans
     • A:12:VAL, CG1: 20.658 ppm, CG2: 21.301 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.2%, trans 31.8%, gauche- 21.0%
       • Rotameric_state (coordinates): trans
     • A:13:VAL, CG1: 20.907 ppm, CG2: 21.382 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.9%, trans 34.1%, gauche- 22.0%
       • Rotameric_state (coordinates): trans
     • A:14:ILE, CD1: 14.829 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:19:VAL, CG1: 21.486 ppm, CG2: 21.849 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.3%, trans 42.6%, gauche- 21.1%
       • Rotameric_state (coordinates): trans
     • A:25:LEU, CD1: 22.81 ppm, CD2: 26.276 ppm
       • Rotameric_state (pred. by CS): gauche+ 84.7%, trans 15.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:26:ILE, CD1: 12.818 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.0%, gauche- 36.0%
       • Rotameric_state (coordinates): trans
     • A:27:ILE, CD1: 13.19 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 67.4%, gauche- 29.3%
       • Rotameric_state (coordinates): gauche+
     • A:29:VAL, CG1: 21.012 ppm, CG2: 22.272 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.2%, trans 44.2%, gauche- 14.6%
       • Rotameric_state (coordinates): trans
     • A:36:LEU, CD1: 24.158 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 54.7%, trans 45.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:37:ILE, CD1: 10.629 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 23.0%, gauche- 75.8%
       • Rotameric_state (coordinates): gauche-
     • A:41:VAL, CG1: 21.046 ppm, CG2: 19.648 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.7%, trans 17.8%, gauche- 45.5%
       • Rotameric_state (coordinates): trans
     • A:45:LEU, CD1: 22.889 ppm, CD2: 26.204 ppm
       • Rotameric_state (pred. by CS): gauche+ 83.2%, trans 16.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:47:LEU, CD1: 23.475 ppm, CD2: 24.023 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.5%, trans 44.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:54:ILE, CD1: 12.484 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 55.2%, gauche- 42.1%
       • Rotameric_state (coordinates): trans
     • A:59:LEU, CD1: 23.445 ppm, CD2: 25.789 ppm
       • Rotameric_state (pred. by CS): gauche+ 73.4%, trans 26.6%, 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60-----
     NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
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     NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
     

   • Total number of restraints: 751
     • Intra-residue restraints, i = j : 227
     • Sequential restraints, | i - j | = 1 : 213
       • Backbone-backbone: 84
       • Backbone-side chain: 121
       • Side chain-side chain: 8
     • Medium range restraints, 1 < | i - j | < 5 : 57
       • Backbone-backbone: 8
       • Backbone-side chain: 27
       • Side chain-side chain: 22
     • Long range restraints, | i - j | >= 5 : 254
   • Weight of restraints: 1.0 (751)
     • Intra-residue restraints, i = j : 1.0 (227)
     • Sequential restraints, | i - j | = 1 : 1.0 (213)
       • Backbone-backbone: 1.0 (84)
       • Backbone-side chain: 1.0 (121)
       • Side chain-side chain: 1.0 (8)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (57)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (27)
       • Side chain-side chain: 1.0 (22)
     • Long range restraints, | i - j | >= 5 : 1.0 (254)
   • Potential type of restraints: upper-bound-parabolic (751)
     • Intra-residue restraints, i = j : upper-bound-parabolic (227)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (213)
       • Backbone-backbone: upper-bound-parabolic (84)
       • Backbone-side chain: upper-bound-parabolic (121)
       • Side chain-side chain: upper-bound-parabolic (8)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (57)
       • Backbone-backbone: upper-bound-parabolic (8)
       • Backbone-side chain: upper-bound-parabolic (27)
       • Side chain-side chain: upper-bound-parabolic (22)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (254)
   • Range of distance target values: 2.53, 6.02 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 6.2%
     • Total number of restraints: 6
       • Long range restraints, | i - j | >= 5 : 4
       • Total disulfide bond restraints: 2
     • Weight of restraints: 1.0 (6)
       • Long range restraints, | i - j | >= 5 : 1.0 (4)
       • Total disulfide bond restraints: 1.0 (2)
     • Potential type of restraints: upper-bound-parabolic (6)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (4)
       • Total disulfide bond restraints: upper-bound-parabolic (2)
     • Range of distance target values: 2.1, 3.1 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_4
       • Status: OK
       • Experiment type: noe
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 100.0%

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         NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
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         NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
         

       • Total number of restraints: 698
         • Intra-residue restraints, i = j : 166
         • Sequential restraints, | i - j | = 1 : 122
           • Backbone-backbone: 6
           • Backbone-side chain: 104
           • Side chain-side chain: 12
         • Medium range restraints, 1 < | i - j | < 5 : 114
           • Backbone-backbone: 4
           • Backbone-side chain: 60
           • Side chain-side chain: 50
         • Long range restraints, | i - j | >= 5 : 296
       • Weight of restraints: 1.0 (698)
         • Intra-residue restraints, i = j : 1.0 (166)
         • Sequential restraints, | i - j | = 1 : 1.0 (122)
           • Backbone-backbone: 1.0 (6)
           • Backbone-side chain: 1.0 (104)
           • Side chain-side chain: 1.0 (12)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (114)
           • Backbone-backbone: 1.0 (4)
           • Backbone-side chain: 1.0 (60)
           • Side chain-side chain: 1.0 (50)
         • Long range restraints, | i - j | >= 5 : 1.0 (296)
       • Potential type of restraints: upper-bound-parabolic (698)
         • Intra-residue restraints, i = j : upper-bound-parabolic (166)
         • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (122)
           • Backbone-backbone: upper-bound-parabolic (6)
           • Backbone-side chain: upper-bound-parabolic (104)
           • Side chain-side chain: upper-bound-parabolic (12)
         • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (114)
           • Backbone-backbone: upper-bound-parabolic (4)
           • Backbone-side chain: upper-bound-parabolic (60)
           • Side chain-side chain: upper-bound-parabolic (50)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (296)
       • Range of distance target values: 2.53, 6.02 (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_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 65, Sequence coverage: 86.2%

     --------10--------20--------30--------40--------50--------60-----
     NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
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     .CTANILNINEVVIATGCVPAGGNLIIRV...HSYLIRATVS..LSLNPSQSFINGESLASG   
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   • Total number of restraints: 88
     • Phi angle constraints: 44
     • Psi angle constraints: 44
   • Total number of restraints per polymer type: 88
     • Protein: 88
   • Weight of restraints: 1.0 (88)
     • Phi angle constraints: 1.0 (44)
     • Psi angle constraints: 1.0 (44)
   • Potential type of restraints: square-well-parabolic (88)
     • Phi angle constraints: square-well-parabolic (44)
     • Psi angle constraints: square-well-parabolic (44)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A