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

--------10--------20--------30-----
GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN
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GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN

Chain assignments

Content subtype: combined_34130_5nvp.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%

     --------10--------20--------30-----
     GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN
     |||||||||||||||||||||||||||||||||||
     GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN
     

   • Total number of assignments
     • ¹H chemical shifts: 218
     • ¹³C chemical shifts: 45
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         18	ACA

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	211	207	98.1
         13C chemical shifts	157	40	25.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	73	72	98.6
         13C chemical shifts	68	14	20.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	138	135	97.8
         13C chemical shifts	89	26	29.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	20	100.0
         13C chemical shifts	20	8	40.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	20	0	0.0

   • Rotameric state of ILE , LEU, and VAL
     • A:2:ILE, CD1: 13.979 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.1%, gauche- 14.9%
       • Rotameric_state (coordinates): trans
     • A:10:LEU, CD1: 25.856 ppm, CD2: 23.724 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.7%, trans 71.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 97.1%

     --------10--------20--------30-----
     GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN
     ||||||||||||||||| |||||||||||||||||
     GIGALFLGFLGAAGSKK.KNEQELLELDKWASLWN
     

   • Total number of restraints: 547
     • Intra-residue restraints, i = j : 252
     • Sequential restraints, | i - j | = 1 : 144
       • Backbone-backbone: 30
       • Backbone-side chain: 88
       • Side chain-side chain: 26
     • Medium range restraints, 1 < | i - j | < 5 : 151
       • Backbone-backbone: 19
       • Backbone-side chain: 57
       • Side chain-side chain: 75
   • Weight of restraints: 1.0 (547)
     • Intra-residue restraints, i = j : 1.0 (252)
     • Sequential restraints, | i - j | = 1 : 1.0 (144)
       • Backbone-backbone: 1.0 (30)
       • Backbone-side chain: 1.0 (88)
       • Side chain-side chain: 1.0 (26)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (151)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (57)
       • Side chain-side chain: 1.0 (75)
   • Potential type of restraints: upper-bound-parabolic (547)
     • Intra-residue restraints, i = j : upper-bound-parabolic (252)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (144)
       • Backbone-backbone: upper-bound-parabolic (30)
       • Backbone-side chain: upper-bound-parabolic (88)
       • Side chain-side chain: upper-bound-parabolic (26)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (151)
       • Backbone-backbone: upper-bound-parabolic (19)
       • Backbone-side chain: upper-bound-parabolic (57)
       • Side chain-side chain: upper-bound-parabolic (75)
   • Range of distance target values: 2.36, 5.5 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 97.1%

     --------10--------20--------30-----
     GIGALFLGFLGAAGSKKXKNEQELLELDKWASLWN
     ||||||||||||||||| |||||||||||||||||
     GIGALFLGFLGAAGSKK.KNEQELLELDKWASLWN
     

   • Total number of restraints: 59
     • Phi angle constraints: 30
     • Psi angle constraints: 29
   • Total number of restraints per polymer type: 59
     • Protein: 59
   • Weight of restraints: 1.0 (59)
     • Phi angle constraints: 1.0 (30)
     • Psi angle constraints: 1.0 (29)
   • Potential type of restraints: square-well-parabolic (59)
     • Phi angle constraints: square-well-parabolic (30)
     • Psi angle constraints: square-well-parabolic (29)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A