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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GGLRSLGRKILRAWKKYG
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GGLRSLGRKILRAWKKYG

Chain assignments

Content subtype: combined_26055_2ndc.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 94.4%

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     GGLRSLGRKILRAWKKYG
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     .GLRSLGRKILRAWKKYG
     

   • Total number of assignments
     • ¹H chemical shifts: 107
     • ¹³C chemical shifts: 34
     • ¹⁵N chemical shifts: 7
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	122	107	87.7
         13C chemical shifts	86	34	39.5
         15N chemical shifts	22	7	31.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	40	35	87.5
         13C chemical shifts	36	17	47.2
         15N chemical shifts	18	7	38.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	72	87.8
         13C chemical shifts	50	17	34.0
         15N chemical shifts	4	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	5	55.6
         13C chemical shifts	9	2	22.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	9	90.0
         13C chemical shifts	9	0	0.0
         15N chemical shifts	1	0	0.0

   • Rotameric state of ILE , LEU, and VAL
     • A:3:LEU, CD1: 24.744 ppm, CD2: 24.983 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.4%, trans 47.6%, gauche- 0.0%
       • 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: 18, Sequence coverage: 94.4%

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     GGLRSLGRKILRAWKKYG
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     .GLRSLGRKILRAWKKYG
     

   • Total number of restraints: 206
     • Intra-residue restraints, i = j : 94
     • Sequential restraints, | i - j | = 1 : 54
       • Backbone-backbone: 8
       • Backbone-side chain: 24
       • Side chain-side chain: 22
     • Medium range restraints, 1 < | i - j | < 5 : 54
       • Backbone-backbone: 20
       • Backbone-side chain: 20
       • Side chain-side chain: 14
     • Long range restraints, | i - j | >= 5 : 4
   • Weight of restraints: 1.0 (206)
     • Intra-residue restraints, i = j : 1.0 (94)
     • Sequential restraints, | i - j | = 1 : 1.0 (54)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (24)
       • Side chain-side chain: 1.0 (22)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (54)
       • Backbone-backbone: 1.0 (20)
       • Backbone-side chain: 1.0 (20)
       • Side chain-side chain: 1.0 (14)
     • Long range restraints, | i - j | >= 5 : 1.0 (4)
   • Potential type of restraints: square-well-parabolic (206)
     • Intra-residue restraints, i = j : square-well-parabolic (94)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (54)
       • Backbone-backbone: square-well-parabolic (8)
       • Backbone-side chain: square-well-parabolic (24)
       • Side chain-side chain: square-well-parabolic (22)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (54)
       • Backbone-backbone: square-well-parabolic (20)
       • Backbone-side chain: square-well-parabolic (20)
       • Side chain-side chain: square-well-parabolic (14)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (4)
   • Range of distance target values: 2.75, 3.25 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 18, Sequence coverage: 83.3%

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     GGLRSLGRKILRAWKKYG
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     .GLRSLGRKILRAWKK  
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   • Total number of restraints: 24
     • Phi angle constraints: 12
     • Psi angle constraints: 12
   • Total number of restraints per polymer type: 24
     • Protein: 24
   • Weight of restraints: 1.0 (24)
     • Phi angle constraints: 1.0 (12)
     • Psi angle constraints: 1.0 (12)
   • Potential type of restraints: square-well-parabolic (24)
     • Phi angle constraints: square-well-parabolic (12)
     • Psi angle constraints: square-well-parabolic (12)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A