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_19675_2mie.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: 61
     • ¹³C chemical shifts: 29
     • ¹⁵N chemical shifts: 10
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         1	HIS	HD1	7.39

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	68	59	86.8
         13C chemical shifts	49	29	59.2
         15N chemical shifts	11	10	90.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	24	9	37.5
         15N chemical shifts	9	8	88.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	46	38	82.6
         13C chemical shifts	25	20	80.0
         15N chemical shifts	2	2	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	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:4:PRO, CB: None ppm, CG: 27.196 ppm
       • Peptide_bond (pred. by CS): cis 4.5%, trans 95.5%
       • Peptide_bond (coordinates): trans
     • A:7:PRO, CB: None ppm, CG: 24.785 ppm
       • Peptide_bond (pred. by CS): cis 93.8%, trans 6.2%
       • Peptide_bond (coordinates): trans
     • A:9:PRO, CB: 32.123 ppm, CG: 27.507 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 20.207 ppm, CG2: 20.995 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.2%, trans 26.3%, gauche- 20.5%
       • Rotameric_state (coordinates): gauche+
     • A:10:ILE, CD1: 12.864 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.8%, gauche- 35.2%
       • 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: 109
     • Intra-residue restraints, i = j : 60
     • Sequential restraints, | i - j | = 1 : 19
       • Backbone-backbone: 13
       • Backbone-side chain: 4
       • Side chain-side chain: 2
     • Medium range restraints, 1 < | i - j | < 5 : 21
       • Backbone-backbone: 4
       • Backbone-side chain: 13
       • Side chain-side chain: 4
     • Long range restraints, | i - j | >= 5 : 9
   • Weight of restraints: 1.0 (109)
     • Intra-residue restraints, i = j : 1.0 (60)
     • Sequential restraints, | i - j | = 1 : 1.0 (19)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (4)
       • Side chain-side chain: 1.0 (2)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (21)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (13)
       • Side chain-side chain: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (9)
   • Potential type of restraints: square-well-parabolic (109)
     • Intra-residue restraints, i = j : square-well-parabolic (60)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (19)
       • Backbone-backbone: square-well-parabolic (13)
       • Backbone-side chain: square-well-parabolic (4)
       • Side chain-side chain: square-well-parabolic (2)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (21)
       • Backbone-backbone: square-well-parabolic (4)
       • Backbone-side chain: square-well-parabolic (13)
       • Side chain-side chain: square-well-parabolic (4)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (9)
   • Range of distance target values: 1.69, 4.75 (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