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--------20--------30--------40--------50--------60----
NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
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NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC

Chain assignments

Content subtype: combined_19840_2mm0.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60----
     NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
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     NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
     

   • Total number of assignments
     • ¹H chemical shifts: 322
     • ¹³C chemical shifts: 186
     • ¹⁵N chemical shifts: 62
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	343	320	93.3
         13C chemical shifts	262	186	71.0
         15N chemical shifts	73	62	84.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	135	132	97.8
         13C chemical shifts	128	62	48.4
         15N chemical shifts	63	60	95.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	208	188	90.4
         13C chemical shifts	134	124	92.5
         15N chemical shifts	10	2	20.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	42	42	100.0
         13C chemical shifts	42	42	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	14	87.5
         13C chemical shifts	16	8	50.0

   • Redox state of CYS
     • A:2:CYS, CA: 53.264 ppm, CB: 39.218 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:18:CYS, CA: 53.999 ppm, CB: 39.899 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:43:CYS, CA: 54.093 ppm, CB: 32.03 ppm
       • Redox_state (pred. by CS): oxidized 42.6%, reduced 57.4%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:64:CYS, CA: 56.187 ppm, CB: 48.78 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:20:PRO, CB: 31.931 ppm, CG: 27.989 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 21.009 ppm, CG2: 23.054 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.4%, trans 52.3%, gauche- 9.4%
       • Rotameric_state (coordinates): trans
     • A:6:ILE, CD1: 9.227 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): gauche-
     • A:7:LEU, CD1: 24.1 ppm, CD2: 25.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.0%, trans 36.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:9:ILE, CD1: 14.108 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.1%, trans 83.3%, gauche- 12.6%
       • Rotameric_state (coordinates): trans
     • A:13:VAL, CG1: 21.513 ppm, CG2: 21.5 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.1%, trans 38.6%, gauche- 25.2%
       • Rotameric_state (coordinates): trans
     • A:14:ILE, CD1: 14.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:19:VAL, CG1: 21.325 ppm, CG2: 21.776 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.3%, trans 40.8%, gauche- 20.8%
       • Rotameric_state (coordinates): trans
     • A:25:LEU, CD1: 22.929 ppm, CD2: 27.178 ppm
       • Rotameric_state (pred. by CS): gauche+ 92.5%, trans 7.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:27:ILE, CD1: 13.718 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.5%, gauche- 19.7%
       • Rotameric_state (coordinates): trans
     • A:29:VAL, CG1: 20.588 ppm, CG2: 22.401 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.2%, trans 42.2%, gauche- 11.7%
       • Rotameric_state (coordinates): trans
     • A:36:LEU, CD1: 23.145 ppm, CD2: 25.384 ppm
       • Rotameric_state (pred. by CS): gauche+ 72.4%, trans 27.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:37:ILE, CD1: 10.532 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 21.3%, gauche- 77.6%
       • Rotameric_state (coordinates): gauche-
     • A:45:LEU, CD1: 22.9 ppm, CD2: 26.215 ppm
       • Rotameric_state (pred. by CS): gauche+ 83.2%, trans 16.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:47:LEU, CD1: 24.202 ppm, CD2: 24.717 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.1%, trans 44.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:51:VAL, CG1: 18.338 ppm, CG2: 21.293 ppm
       • Rotameric_state (pred. by CS): gauche+ 75.4%, trans 17.0%, gauche- 7.7%
       • Rotameric_state (coordinates): gauche-
     • A:53:ILE, CD1: 13.027 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.2%, trans 64.6%, gauche- 32.2%
       • Rotameric_state (coordinates): trans
     • A:58:VAL, CG1: 19.366 ppm, CG2: 23.264 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.2%, trans 38.4%, gauche- 4.4%
       • Rotameric_state (coordinates): gauche-
   • 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: 64, Sequence coverage: 96.9%

     --------10--------20--------30--------40--------50--------60----
     NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
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     NCVANILNINEAVIATGCVPAGGELRIFVG.SHSYLIKAT.SCGLSLTNQVFINGESVQSGGRC
     

   • Total number of restraints: 865
     • Intra-residue restraints, i = j : 151
     • Sequential restraints, | i - j | = 1 : 274
       • Backbone-backbone: 113
       • Backbone-side chain: 157
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 90
       • Backbone-backbone: 31
       • Backbone-side chain: 34
       • Side chain-side chain: 25
     • Long range restraints, | i - j | >= 5 : 350
   • Weight of restraints: 1.0 (865)
     • Intra-residue restraints, i = j : 1.0 (151)
     • Sequential restraints, | i - j | = 1 : 1.0 (274)
       • Backbone-backbone: 1.0 (113)
       • Backbone-side chain: 1.0 (157)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (90)
       • Backbone-backbone: 1.0 (31)
       • Backbone-side chain: 1.0 (34)
       • Side chain-side chain: 1.0 (25)
     • Long range restraints, | i - j | >= 5 : 1.0 (350)
   • Potential type of restraints: upper-bound-parabolic (865)
     • Intra-residue restraints, i = j : upper-bound-parabolic (151)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (274)
       • Backbone-backbone: upper-bound-parabolic (113)
       • Backbone-side chain: upper-bound-parabolic (157)
       • Side chain-side chain: upper-bound-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (90)
       • Backbone-backbone: upper-bound-parabolic (31)
       • Backbone-side chain: upper-bound-parabolic (34)
       • Side chain-side chain: upper-bound-parabolic (25)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (350)
   • Range of distance target values: 2.75, 5.5 (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: 64, 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: Warning
       • Experiment type: noe
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 98.4%

         --------10--------20--------30--------40--------50--------60----
         NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
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         NCVANILNINEAVIATGCVPAGGELRIFVG.SHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
         

       • Total number of restraints: 1079
         • Intra-residue restraints, i = j : 110
         • Sequential restraints, | i - j | = 1 : 239
           • Backbone-backbone: 12
           • Backbone-side chain: 195
           • Side chain-side chain: 32
         • Medium range restraints, 1 < | i - j | < 5 : 164
           • Backbone-backbone: 2
           • Backbone-side chain: 86
           • Side chain-side chain: 76
         • Long range restraints, | i - j | >= 5 : 566
       • Weight of restraints: 1.0 (1079)
         • Intra-residue restraints, i = j : 1.0 (110)
         • Sequential restraints, | i - j | = 1 : 1.0 (239)
           • Backbone-backbone: 1.0 (12)
           • Backbone-side chain: 1.0 (195)
           • Side chain-side chain: 1.0 (32)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (164)
           • Backbone-backbone: 1.0 (2)
           • Backbone-side chain: 1.0 (86)
           • Side chain-side chain: 1.0 (76)
         • Long range restraints, | i - j | >= 5 : 1.0 (566)
       • Potential type of restraints: upper-bound-parabolic (1079)
         • Intra-residue restraints, i = j : upper-bound-parabolic (110)
         • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (239)
           • Backbone-backbone: upper-bound-parabolic (12)
           • Backbone-side chain: upper-bound-parabolic (195)
           • Side chain-side chain: upper-bound-parabolic (32)
         • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (164)
           • Backbone-backbone: upper-bound-parabolic (2)
           • Backbone-side chain: upper-bound-parabolic (86)
           • Side chain-side chain: upper-bound-parabolic (76)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (566)
       • Range of distance target values: 2.82, 5.44 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 89.1%

     --------10--------20--------30--------40--------50--------60----
     NCVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGESVQSGGRC
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     .CVANILNINEAVIATGCVPAGGELRIFV...HSYLIKATSSCGLSLTNQVFINGESVQSG   
     --------10--------20--------30--------40--------50--------60-   
     

   • Total number of restraints: 80
     • Phi angle constraints: 40
     • Psi angle constraints: 40
   • Total number of restraints per polymer type: 80
     • Protein: 80
   • Weight of restraints: 1.0 (80)
     • Phi angle constraints: 1.0 (40)
     • Psi angle constraints: 1.0 (40)
   • Potential type of restraints: square-well-parabolic (80)
     • Phi angle constraints: square-well-parabolic (40)
     • Psi angle constraints: square-well-parabolic (40)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A