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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SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
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SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY

Chain assignments

Content subtype: combined_18946_2m36.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 100.0%

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     SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
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     SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
     

   • Total number of assignments
     • ¹H chemical shifts: 191
     • ¹³C chemical shifts: 136
     • ¹⁵N chemical shifts: 40
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	THR	HG1	5.538
         35	THR	HG1	5.458

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	192	189	98.4
         13C chemical shifts	140	136	97.1
         15N chemical shifts	42	40	95.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	80	97.6
         13C chemical shifts	76	72	94.7
         15N chemical shifts	37	35	94.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	110	109	99.1
         13C chemical shifts	64	64	100.0
         15N chemical shifts	5	5	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0
         13C chemical shifts	9	9	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	14	14	100.0
         13C chemical shifts	13	13	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:2:CYS, CA: 54.527 ppm, CB: 42.266 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 53.72 ppm, CB: 48.546 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 53.135 ppm, CB: 38.011 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 56.768 ppm, CB: 38.457 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 55.45 ppm, CB: 41.038 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:27:CYS, CA: 56.965 ppm, CB: 40.911 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:32:CYS, CA: 55.45 ppm, CB: 42.316 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:36:CYS, CA: 53.59 ppm, CB: 36.183 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:8:PRO, CB: 32.544 ppm, CG: 28.169 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:24:VAL, CG1: 20.008 ppm, CG2: 21.143 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.9%, trans 26.4%, gauche- 17.7%
       • Rotameric_state (coordinates): trans
     • A:28:ILE, CD1: 13.011 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.2%, trans 64.3%, gauche- 32.5%
       • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 38, Sequence coverage: 97.4%

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     SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
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     .CNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
     

   • Total number of restraints: 649
     • Intra-residue restraints, i = j : 135
     • Sequential restraints, | i - j | = 1 : 188
       • Backbone-backbone: 68
       • Backbone-side chain: 101
       • Side chain-side chain: 19
     • Medium range restraints, 1 < | i - j | < 5 : 107
       • Backbone-backbone: 26
       • Backbone-side chain: 51
       • Side chain-side chain: 30
     • Long range restraints, | i - j | >= 5 : 219
   • Weight of restraints: 1.0 (649)
     • Intra-residue restraints, i = j : 1.0 (135)
     • Sequential restraints, | i - j | = 1 : 1.0 (188)
       • Backbone-backbone: 1.0 (68)
       • Backbone-side chain: 1.0 (101)
       • Side chain-side chain: 1.0 (19)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (107)
       • Backbone-backbone: 1.0 (26)
       • Backbone-side chain: 1.0 (51)
       • Side chain-side chain: 1.0 (30)
     • Long range restraints, | i - j | >= 5 : 1.0 (219)
   • Potential type of restraints: upper-bound-parabolic (649)
     • Intra-residue restraints, i = j : upper-bound-parabolic (135)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (188)
       • Backbone-backbone: upper-bound-parabolic (68)
       • Backbone-side chain: upper-bound-parabolic (101)
       • Side chain-side chain: upper-bound-parabolic (19)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (107)
       • Backbone-backbone: upper-bound-parabolic (26)
       • Backbone-side chain: upper-bound-parabolic (51)
       • Side chain-side chain: upper-bound-parabolic (30)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (219)
   • Range of distance target values: 2.4, 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: 38, Sequence coverage: 97.4%

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     SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCGY
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     SCNSKGTPCTNADECCGGKCAYNVWNCIGGGCSKTCG 
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   • Total number of restraints: 59
     • Phi angle constraints: 29
     • Psi angle constraints: 30
   • Total number of restraints per polymer type: 59
     • Protein: 59
   • Weight of restraints: 1.0 (59)
     • Phi angle constraints: 1.0 (29)
     • Psi angle constraints: 1.0 (30)
   • Potential type of restraints: square-well-parabolic (59)
     • Phi angle constraints: square-well-parabolic (29)
     • Psi angle constraints: square-well-parabolic (30)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A