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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XXNIIXPLLXPX
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XXNIIXPLLXPX

Chain assignments

Content subtype: combined_34060_5m9y.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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     XXNIIXPLLXPX
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     XXNIIXPLLXPX
     

   • Total number of assignments
     • ¹H chemical shifts: 67
     • ¹³C chemical shifts: 41
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         12	DCL

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	65	59	90.8
         13C chemical shifts	51	34	66.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	16	100.0
         13C chemical shifts	20	5	25.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	43	87.8
         13C chemical shifts	31	29	93.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	15	100.0
         13C chemical shifts	15	14	93.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Peptide bond of PRO
     • A:7:PRO, CB: 31.352 ppm, CG: 28.712 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:11:PRO, CB: 31.98 ppm, CG: 28.31 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:4:ILE, CD1: 13.295 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.2%, gauche- 27.4%
       • Rotameric_state (coordinates): trans
     • A:5:ILE, CD1: 12.279 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.5%, trans 51.6%, gauche- 45.8%
       • Rotameric_state (coordinates): trans
     • A:8:LEU, CD1: 23.32 ppm, CD2: 26.144 ppm
       • Rotameric_state (pred. by CS): gauche+ 78.2%, trans 21.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:9:LEU, CD1: 23.348 ppm, CD2: 25.953 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.1%, trans 23.9%, gauche- 0.0%
       • 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: 12, Sequence coverage: 66.7%

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     XXNIIXPLLXPX
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     ..NII.PLL.PX
     

   • Total number of restraints: 80
     • Intra-residue restraints, i = j : 50
     • Sequential restraints, | i - j | = 1 : 20
       • Backbone-backbone: 3
       • Backbone-side chain: 15
       • Side chain-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 10
       • Backbone-backbone: 2
       • Backbone-side chain: 8
   • Weight of restraints: 1.0 (80)
     • Intra-residue restraints, i = j : 1.0 (50)
     • Sequential restraints, | i - j | = 1 : 1.0 (20)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (15)
       • Side chain-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (10)
       • Backbone-backbone: 1.0 (2)
       • Backbone-side chain: 1.0 (8)
   • Potential type of restraints: upper-bound-parabolic (80)
     • Intra-residue restraints, i = j : upper-bound-parabolic (50)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (20)
       • Backbone-backbone: upper-bound-parabolic (3)
       • Backbone-side chain: upper-bound-parabolic (15)
       • Side chain-side chain: upper-bound-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (10)
       • Backbone-backbone: upper-bound-parabolic (2)
       • Backbone-side chain: upper-bound-parabolic (8)
   • Range of distance target values: 2.42, 5.77 (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