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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PMARNKKLLKKLRLKIAFK
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PMARNKKLLKKLRLKIAFK

Chain assignments

Content subtype: combined_30408_6cfa.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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     PMARNKKLLKKLRLKIAFK
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     PMARNKKLLKKLRLKIAFK
     

   • Total number of assignments
     • ¹H chemical shifts: 130
     • ¹³C chemical shifts: 76
     • ¹⁵N chemical shifts: 19
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	148	124	83.8
         13C chemical shifts	103	76	73.8
         15N chemical shifts	21	19	90.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	37	37	100.0
         13C chemical shifts	38	19	50.0
         15N chemical shifts	18	18	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	111	87	78.4
         13C chemical shifts	65	57	87.7
         15N chemical shifts	3	1	33.3

       • Methyl group atoms

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

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • A:1:PRO, CB: 32.456 ppm, CG: 26.43 ppm
       • Peptide_bond (pred. by CS): cis 0.4%, trans 99.6%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:8:LEU, CD1: 24.8 ppm, CD2: 24.82 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.2%, trans 49.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:9:LEU, CD1: 24.7 ppm, CD2: 24.447 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.5%, trans 52.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:12:LEU, CD1: 24.63 ppm, CD2: 24.34 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.1%, trans 52.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:14:LEU, CD1: 25.16 ppm, CD2: 24.21 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.5%, trans 59.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:16:ILE, CD1: 13.799 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 78.0%, gauche- 18.2%
       • Rotameric_state (coordinates): gauche-
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 19, Sequence coverage: 100.0%

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     PMARNKKLLKKLRLKIAFK
     

   • Total number of restraints: 398
     • Intra-residue restraints, i = j : 259
     • Sequential restraints, | i - j | = 1 : 117
       • Backbone-backbone: 42
       • Backbone-side chain: 54
       • Side chain-side chain: 21
     • Medium range restraints, 1 < | i - j | < 5 : 22
       • Backbone-backbone: 19
       • Backbone-side chain: 3
   • Weight of restraints: 1.0 (398)
     • Intra-residue restraints, i = j : 1.0 (259)
     • Sequential restraints, | i - j | = 1 : 1.0 (117)
       • Backbone-backbone: 1.0 (42)
       • Backbone-side chain: 1.0 (54)
       • Side chain-side chain: 1.0 (21)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (22)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (3)
   • Potential type of restraints: square-well-parabolic (398)
     • Intra-residue restraints, i = j : square-well-parabolic (259)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (117)
       • Backbone-backbone: square-well-parabolic (42)
       • Backbone-side chain: square-well-parabolic (54)
       • Side chain-side chain: square-well-parabolic (21)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (22)
       • Backbone-backbone: square-well-parabolic (19)
       • Backbone-side chain: square-well-parabolic (3)
   • Range of distance target values: 2.3, 13.5 (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