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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DDPTXXQX
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DDPTXXQX

Chain assignments

Content subtype: combined_30355_6be7.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 100.0%

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     DDPTXXQX
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     DDPTXXQX
     

   • Total number of assignments
     • ¹H chemical shifts: 46
     • ¹³C chemical shifts: 25
     • ¹⁵N chemical shifts: 9
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         5	DPR
         6	DAR
         8	DGN

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	27	26	96.3
         13C chemical shifts	19	14	73.7
         15N chemical shifts	5	5	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	8	88.9
         13C chemical shifts	10	5	50.0
         15N chemical shifts	4	4	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	18	100.0
         13C chemical shifts	9	9	100.0
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

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

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • A:3:PRO, CB: 32.303 ppm, CG: 27.219 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 75.0%

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     DDPTXXQX
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     DDPTX.Q 
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   • Total number of restraints: 91
     • Intra-residue restraints, i = j : 47
     • Sequential restraints, | i - j | = 1 : 26
       • Backbone-backbone: 5
       • Backbone-side chain: 15
       • Side chain-side chain: 6
     • Medium range restraints, 1 < | i - j | < 5 : 10
       • Backbone-backbone: 2
       • Backbone-side chain: 4
       • Side chain-side chain: 4
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (91)
     • Intra-residue restraints, i = j : 1.0 (47)
     • Sequential restraints, | i - j | = 1 : 1.0 (26)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (15)
       • Side chain-side chain: 1.0 (6)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (10)
       • Backbone-backbone: 1.0 (2)
       • Backbone-side chain: 1.0 (4)
       • Side chain-side chain: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (91)
     • Intra-residue restraints, i = j : square-well-parabolic (47)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (26)
       • Backbone-backbone: square-well-parabolic (5)
       • Backbone-side chain: square-well-parabolic (15)
       • Side chain-side chain: square-well-parabolic (6)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (10)
       • Backbone-backbone: square-well-parabolic (2)
       • Backbone-side chain: square-well-parabolic (4)
       • Side chain-side chain: square-well-parabolic (4)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 2.5, 4.5 (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