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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Chain assignments

Content subtype: combined_19677_2mif.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 53
     • ¹³C chemical shifts: 23
     • ¹⁵N chemical shifts: 11
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	65	52	80.0
         13C chemical shifts	46	23	50.0
         15N chemical shifts	11	11	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	24	10	41.7
         15N chemical shifts	9	9	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	43	31	72.1
         13C chemical shifts	22	13	59.1
         15N chemical shifts	2	2	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	2	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	0	0.0
         13C chemical shifts	2	0	0.0

   • Peptide bond of PRO
     • A:9:PRO, CB: 32.2 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 18.1%, trans 81.9%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 20.153 ppm, CG2: 21.002 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.9%, trans 26.1%, gauche- 20.0%
       • Rotameric_state (coordinates): trans
   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%

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   • Total number of restraints: 69
     • Intra-residue restraints, i = j : 39
     • Sequential restraints, | i - j | = 1 : 9
       • Backbone-backbone: 7
       • Backbone-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 14
       • Backbone-backbone: 4
       • Backbone-side chain: 7
       • Side chain-side chain: 1
     • Long range restraints, | i - j | >= 5 : 7
   • Weight of restraints: 1.0 (69)
     • Intra-residue restraints, i = j : 1.0 (39)
     • Sequential restraints, | i - j | = 1 : 1.0 (9)
       • Backbone-backbone: 1.0 (7)
       • Backbone-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (14)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (7)
       • Side chain-side chain: 1.0 (1)
     • Long range restraints, | i - j | >= 5 : 1.0 (7)
   • Potential type of restraints: square-well-parabolic (69)
     • Intra-residue restraints, i = j : square-well-parabolic (39)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (9)
       • Backbone-backbone: square-well-parabolic (7)
       • Backbone-side chain: square-well-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (14)
       • Backbone-backbone: square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (7)
       • Side chain-side chain: square-well-parabolic (1)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (7)
   • Range of distance target values: 1.8, 4.08 (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