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

-20-------30--------40--------50--------60--------70--------80--------90-------100-
VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
--------10--------20--------30--------40--------50--------60--------70--------80---

Chain assignments

Content subtype: combined_19146_2m6m.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 100.0%

     -20-------30--------40--------50--------60--------70--------80--------90-------100-
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
     

   • Total number of assignments
     • ¹H chemical shifts: 466
     • ¹³C chemical shifts: 349
     • ¹⁵N chemical shifts: 83
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         66	HIS	HE2	10.981
         66	HIS	NE2	166.295

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	479	465	97.1
         13C chemical shifts	361	349	96.7
         15N chemical shifts	87	82	94.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	165	163	98.8
         13C chemical shifts	166	163	98.2
         15N chemical shifts	78	76	97.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	314	302	96.2
         13C chemical shifts	195	186	95.4
         15N chemical shifts	9	6	66.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	38	38	100.0
         13C chemical shifts	38	38	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	26	74.3
         13C chemical shifts	34	25	73.5
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:39:CYS, CA: 57.7 ppm, CB: 31.651 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:42:CYS, CA: 58.852 ppm, CB: 31.66 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:56:CYS, CA: 57.675 ppm, CB: 31.064 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:58:CYS, CA: 64.683 ppm, CB: 30.719 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:69:CYS, CA: 63.019 ppm, CB: 29.086 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:90:CYS, CA: 60.039 ppm, CB: 31.778 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:93:CYS, CA: 58.994 ppm, CB: 30.841 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:34:PRO, CB: 32.131 ppm, CG: 27.046 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:51:PRO, CB: 32.93 ppm, CG: 27.14 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:55:PRO, CB: 33.489 ppm, CG: 26.641 ppm
       • Peptide_bond (pred. by CS): cis 26.6%, trans 73.4%
       • Peptide_bond (coordinates): trans
     • A:84:PRO, CB: 31.851 ppm, CG: 27.551 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:96:PRO, CB: 31.939 ppm, CG: 27.944 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:66:HIS, CG: None ppm, CD2: 120.405 ppm, ND1: None ppm, ND2: 166.295 ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:19:VAL, CG1: 20.598 ppm, CG2: 20.598 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.1%, trans 24.8%, gauche- 28.1%
       • Rotameric_state (coordinates): gauche-
     • A:41:ILE, CD1: 11.975 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.3%, trans 46.3%, gauche- 51.4%
       • Rotameric_state (coordinates): trans
     • A:52:LEU, CD1: 22.056 ppm, CD2: 25.741 ppm
       • Rotameric_state (pred. by CS): gauche+ 86.8%, trans 13.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:62:ILE, CD1: 15.207 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:70:LEU, CD1: 23.949 ppm, CD2: 25.961 ppm
       • Rotameric_state (pred. by CS): gauche+ 70.1%, trans 29.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:71:LEU, CD1: 22.376 ppm, CD2: 25.376 ppm
       • Rotameric_state (pred. by CS): gauche+ 80.0%, trans 20.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:74:VAL, CG1: 22.49 ppm, CG2: 23.281 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.3%, trans 65.2%, gauche- 12.5%
       • Rotameric_state (coordinates): gauche-
     • A:79:ILE, CD1: 13.367 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.5%, gauche- 26.1%
       • Rotameric_state (coordinates): trans
     • A:81:ILE, CD1: 14.218 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.2%, gauche- 10.6%
       • Rotameric_state (coordinates): trans
     • A:88:VAL, CG1: 21.587 ppm, CG2: 21.692 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.2%, trans 41.3%, gauche- 23.5%
       • Rotameric_state (coordinates): trans
     • A:92:ILE, CD1: 12.015 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.3%, trans 47.0%, gauche- 50.6%
       • Rotameric_state (coordinates): trans
     • A:97:ILE, CD1: 12.594 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 57.1%, gauche- 40.1%
       • 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: 83, Sequence coverage: 100.0%

     -20-------30--------40--------50--------60--------70--------80--------90-------100-
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
     

   • Total number of restraints: 1762
     • Intra-residue restraints, i = j : 486
     • Sequential restraints, | i - j | = 1 : 614
       • Backbone-backbone: 133
       • Backbone-side chain: 365
       • Side chain-side chain: 116
     • Medium range restraints, 1 < | i - j | < 5 : 280
       • Backbone-backbone: 59
       • Backbone-side chain: 147
       • Side chain-side chain: 74
     • Long range restraints, | i - j | >= 5 : 382
   • Weight of restraints: 1.0 (1762)
     • Intra-residue restraints, i = j : 1.0 (486)
     • Sequential restraints, | i - j | = 1 : 1.0 (614)
       • Backbone-backbone: 1.0 (133)
       • Backbone-side chain: 1.0 (365)
       • Side chain-side chain: 1.0 (116)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (280)
       • Backbone-backbone: 1.0 (59)
       • Backbone-side chain: 1.0 (147)
       • Side chain-side chain: 1.0 (74)
     • Long range restraints, | i - j | >= 5 : 1.0 (382)
   • Potential type of restraints: upper-bound-parabolic (1762)
     • Intra-residue restraints, i = j : upper-bound-parabolic (486)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (614)
       • Backbone-backbone: upper-bound-parabolic (133)
       • Backbone-side chain: upper-bound-parabolic (365)
       • Side chain-side chain: upper-bound-parabolic (116)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (280)
       • Backbone-backbone: upper-bound-parabolic (59)
       • Backbone-side chain: upper-bound-parabolic (147)
       • Side chain-side chain: upper-bound-parabolic (74)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (382)
   • Range of distance target values: 2.31, 5.5 (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: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 75.9%

     -20-------30--------40--------50--------60--------70--------80--------90-------100-
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
                  ||||||||||| |||||||||||||| |||||||||||||||||||||||||    ||||| ||||||||
     .............DAPSGATCRIC.GEATEDNPLFHPCK.RGSIKYMHESCLLEWVASKNIDISK....VKCDI.HYPIQFKT
     

   • Total number of restraints: 79
     • Phi angle constraints: 41
     • Psi angle constraints: 38
   • Total number of restraints per polymer type: 79
     • Protein: 79
   • Weight of restraints: 1.0 (79)
     • Phi angle constraints: 1.0 (41)
     • Psi angle constraints: 1.0 (38)
   • Potential type of restraints: square-well-parabolic (79)
     • Phi angle constraints: square-well-parabolic (41)
     • Psi angle constraints: square-well-parabolic (38)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A

RDC restraints

1. Saveframe: DYANA/DIANA_dipolar_coupling_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 90.4%

     -20-------30--------40--------50--------60--------70--------80--------90-------100-
     VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
      |||||||||||||| |||||||||||||||| ||| ||||| |||| ||||||||||||||||| ||||||||||| |||||
     .ANEETDTATFNDDA.SGATCRICRGEATEDN.LFH.CKCRG.IKYM.ESCLLEWVASKNIDISK.GADVKCDICHY.IQFKT
     

   • Total number of restraints: 75
     • H-N bond vectors: 75
   • Potential type of restraints: undefined (75)
     • H-N bond vectors: undefined (75)
   • Range of observed RDC values: 100.0, -100.0 (Hz)
   • RDC restraints per residue
     • Chain_ID: A
       None
   • Saveframe: DYANA/DIANA_dipolar_coupling_5
     • Status: OK
     • Experiment type: .
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 89.2%

       -20-------30--------40--------50--------60--------70--------80--------90-------100-
       VANEETDTATFNDDAPSGATCRICRGEATEDNPLFHPCKCRGSIKYMHESCLLEWVASKNIDISKPGADVKCDICHYPIQFKT
        |||||||||||||| |||||||||||||||| ||| ||||| |||| ||||| ||||||||||| ||||||||||| |||||
       .ANEETDTATFNDDA.SGATCRICRGEATEDN.LFH.CKCRG.IKYM.ESCLL.WVASKNIDISK.GADVKCDICHY.IQFKT
       

     • Total number of restraints: 74
       • H-N bond vectors: 74
     • Potential type of restraints: undefined (74)
       • H-N bond vectors: undefined (74)
     • Range of observed RDC values: 100.0, -100.0 (Hz)
     • RDC restraints per residue
       • Chain_ID: A
         None