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--------40--
DDTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG
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DDTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG

Chain assignments

Content subtype: combined_15318_2jr3.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 100.0%

     --------10--------20--------30--------40--
     DDTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG
     ||||||||||||||||||||||||||||||||||||||||||
     DDTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG
     

   • Total number of assignments
     • ¹H chemical shifts: 206
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         7	ARG	HH11	7.09
         7	ARG	HH21	7.089
         27	HIS	HD1	7.216
         40	ARG	HH11	6.78

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	213	202	94.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	90	89	98.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	123	113	91.9

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	22	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	9	69.2

   • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 97.6%

     --------10--------20--------30--------40--
     DDTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG
      |||||||||||||||||||||||||||||||||||||||||
     .DTPSSRCGSGGWGPCLPIVDLLCIVHVTVGCSGGFGCCRIG
     

   • Total number of restraints: 1812
     • Intra-residue restraints, i = j : 364
     • Sequential restraints, | i - j | = 1 : 576
       • Backbone-backbone: 190
       • Backbone-side chain: 316
       • Side chain-side chain: 70
     • Medium range restraints, 1 < | i - j | < 5 : 244
       • Backbone-backbone: 38
       • Backbone-side chain: 102
       • Side chain-side chain: 104
     • Long range restraints, | i - j | >= 5 : 628
   • Weight of restraints: 1.0 (1812)
     • Intra-residue restraints, i = j : 1.0 (364)
     • Sequential restraints, | i - j | = 1 : 1.0 (576)
       • Backbone-backbone: 1.0 (190)
       • Backbone-side chain: 1.0 (316)
       • Side chain-side chain: 1.0 (70)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (244)
       • Backbone-backbone: 1.0 (38)
       • Backbone-side chain: 1.0 (102)
       • Side chain-side chain: 1.0 (104)
     • Long range restraints, | i - j | >= 5 : 1.0 (628)
   • Potential type of restraints: upper-bound-parabolic (1812)
     • Intra-residue restraints, i = j : upper-bound-parabolic (364)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (576)
       • Backbone-backbone: upper-bound-parabolic (190)
       • Backbone-side chain: upper-bound-parabolic (316)
       • Side chain-side chain: upper-bound-parabolic (70)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (244)
       • Backbone-backbone: upper-bound-parabolic (38)
       • Backbone-side chain: upper-bound-parabolic (102)
       • Side chain-side chain: upper-bound-parabolic (104)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (628)
   • Range of distance target values: 2.39, 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