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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LLGDFFRKSKEKIGKEFKRIVQR
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LLGDFFRKSKEKIGKEFKRIVQR

Chain assignments

Content subtype: combined_18114_2lmf.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 100.0%

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     LLGDFFRKSKEKIGKEFKRIVQR
     

   • Total number of assignments
     • ¹H chemical shifts: 156
     • ¹³C chemical shifts: 59
     • ¹⁵N chemical shifts: 22
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	171	156	91.2
         13C chemical shifts	120	59	49.2
         15N chemical shifts	27	22	81.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	47	97.9
         13C chemical shifts	46	20	43.5
         15N chemical shifts	23	21	91.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	123	109	88.6
         13C chemical shifts	74	39	52.7
         15N chemical shifts	4	1	25.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	9	90.0

       • Aromatic group atoms

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

   • Rotameric state of ILE , LEU, and VAL
     • A:1:LEU, CD1: 24.2936 ppm, CD2: 24.735 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.4%, trans 45.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:2:LEU, CD1: 24.2899 ppm, CD2: 25.2261 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.4%, trans 40.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:13:ILE, CD1: 13.6885 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.0%, gauche- 20.2%
       • Rotameric_state (coordinates): gauche+
     • A:20:ILE, CD1: 13.7438 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 77.0%, gauche- 19.2%
       • Rotameric_state (coordinates): trans
     • A:21:VAL, CG1: 21.0827 ppm, CG2: 21.0827 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.4%, trans 31.8%, gauche- 26.8%
       • 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: 23, Sequence coverage: 100.0%

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   • Total number of restraints: 324
     • Intra-residue restraints, i = j : 99
     • Sequential restraints, | i - j | = 1 : 109
       • Backbone-backbone: 41
       • Backbone-side chain: 59
       • Side chain-side chain: 9
     • Medium range restraints, 1 < | i - j | < 5 : 113
       • Backbone-backbone: 33
       • Backbone-side chain: 50
       • Side chain-side chain: 30
     • Long range restraints, | i - j | >= 5 : 3
   • Weight of restraints: 1.0 (324)
     • Intra-residue restraints, i = j : 1.0 (99)
     • Sequential restraints, | i - j | = 1 : 1.0 (109)
       • Backbone-backbone: 1.0 (41)
       • Backbone-side chain: 1.0 (59)
       • Side chain-side chain: 1.0 (9)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (113)
       • Backbone-backbone: 1.0 (33)
       • Backbone-side chain: 1.0 (50)
       • Side chain-side chain: 1.0 (30)
     • Long range restraints, | i - j | >= 5 : 1.0 (3)
   • Potential type of restraints: square-well-parabolic (324)
     • Intra-residue restraints, i = j : square-well-parabolic (99)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (109)
       • Backbone-backbone: square-well-parabolic (41)
       • Backbone-side chain: square-well-parabolic (59)
       • Side chain-side chain: square-well-parabolic (9)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (113)
       • Backbone-backbone: square-well-parabolic (33)
       • Backbone-side chain: square-well-parabolic (50)
       • Side chain-side chain: square-well-parabolic (30)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (3)
   • Range of distance target values: 2.35, 5.15 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 87.0%

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       LLGDFFRKSKEKIGKEFKRIVQR
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       .LGDFFRKSKEKIGKEFKRIV  
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     • Total number of restraints: 32
       • Total hydrogen bond restraints: 32
         • O...h-N: 16
         • O...H-x: 16
     • Weight of restraints: 1.0 (32)
       • Total hydrogen bond restraints: 1.0 (32)
         • O...h-N: 1.0 (16)
         • O...H-x: 1.0 (16)
     • Potential type of restraints: square-well-parabolic (32)
       • Total hydrogen bond restraints: square-well-parabolic (32)
         • O...h-N: square-well-parabolic (16)
         • O...H-x: square-well-parabolic (16)
     • Range of distance target values: 1.75, 2.85 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
       • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 23, Sequence coverage: 87.0%

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     LLGDFFRKSKEKIGKEFKRI   
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   • Total number of restraints: 36
     • Phi angle constraints: 18
     • Psi angle constraints: 18
   • Total number of restraints per polymer type: 36
     • Protein: 36
   • Weight of restraints: 1.0 (36)
     • Phi angle constraints: 1.0 (18)
     • Psi angle constraints: 1.0 (18)
   • Potential type of restraints: square-well-parabolic (36)
     • Phi angle constraints: square-well-parabolic (18)
     • Psi angle constraints: square-well-parabolic (18)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A