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
MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
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MRKHLGGCWLAIVCVLLFSQLSSVKARGIK

Chain assignments

Content subtype: combined_18865_2m1j.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
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     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
     

   • Total number of assignments
     • ¹H chemical shifts: 188
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         4	HIS	HE2	8.756
         14	CYS	HG	3.238
         25	LYS	HZ1	7.608
         25	LYS	HZ2	7.608
         25	LYS	HZ3	7.608
         30	LYS	HZ1	7.611
         30	LYS	HZ2	7.611
         30	LYS	HZ3	7.611

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	187	180	96.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	63	62	98.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	124	118	95.2

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	23	19	82.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	12	92.3

   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

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: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
     ||||||||||||||||||||||||||||||
     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
     

   • Total number of restraints: 444
     • Intra-residue restraints, i = j : 148
     • Sequential restraints, | i - j | = 1 : 132
       • Backbone-backbone: 23
       • Backbone-side chain: 83
       • Side chain-side chain: 26
     • Medium range restraints, 1 < | i - j | < 5 : 144
       • Backbone-backbone: 17
       • Backbone-side chain: 66
       • Side chain-side chain: 61
     • Long range restraints, | i - j | >= 5 : 20
   • Weight of restraints: 1.0 (444)
     • Intra-residue restraints, i = j : 1.0 (148)
     • Sequential restraints, | i - j | = 1 : 1.0 (132)
       • Backbone-backbone: 1.0 (23)
       • Backbone-side chain: 1.0 (83)
       • Side chain-side chain: 1.0 (26)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (144)
       • Backbone-backbone: 1.0 (17)
       • Backbone-side chain: 1.0 (66)
       • Side chain-side chain: 1.0 (61)
     • Long range restraints, | i - j | >= 5 : 1.0 (20)
   • Potential type of restraints: upper-bound-parabolic (444)
     • Intra-residue restraints, i = j : upper-bound-parabolic (148)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (132)
       • Backbone-backbone: upper-bound-parabolic (23)
       • Backbone-side chain: upper-bound-parabolic (83)
       • Side chain-side chain: upper-bound-parabolic (26)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (144)
       • Backbone-backbone: upper-bound-parabolic (17)
       • Backbone-side chain: upper-bound-parabolic (66)
       • Side chain-side chain: upper-bound-parabolic (61)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (20)
   • Range of distance target values: 2.4, 5.5 (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: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 100.0%

     --------10--------20--------30
     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
     ||||||||||||||||||||||||||||||
     MRKHLGGCWLAIVCVLLFSQLSSVKARGIK
     

   • Total number of restraints: 125
     • Chi1 angle constraints: 41
     • Psi angle constraints: 32
     • Phi angle constraints: 52
   • Total number of restraints per polymer type: 125
     • Protein: 125
   • Weight of restraints: 1.0 (125)
     • Chi1 angle constraints: 1.0 (41)
     • Psi angle constraints: 1.0 (32)
     • Phi angle constraints: 1.0 (52)
   • Potential type of restraints: square-well-parabolic (125)
     • Chi1 angle constraints: square-well-parabolic (41)
     • Psi angle constraints: square-well-parabolic (32)
     • Phi angle constraints: square-well-parabolic (52)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A