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

-20-------30--------40--------50--------60--------70-----
GDKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GDKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
--------10--------20--------30--------40--------50-------

Chain assignments

Content subtype: combined_17779_2lfl.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 100.0%

     -20-------30--------40--------50--------60--------70-----
     GDKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     GDKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
     

   • Total number of assignments
     • ¹H chemical shifts: 323
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         21	LYS	HZ1	7.445
         21	LYS	HZ2	7.445
         21	LYS	HZ3	7.445
         39	LYS	HZ1	7.427
         39	LYS	HZ2	7.427
         39	LYS	HZ3	7.427
         53	LYS	HZ1	7.444
         53	LYS	HZ2	7.444
         53	LYS	HZ3	7.444

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	330	314	95.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	120	116	96.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	210	198	94.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	16	94.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	31	31	100.0

   • 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: 57, Sequence coverage: 98.2%

     -20-------30--------40--------50--------60--------70-----
     GDKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .DKEECTVPIGWSEPVKGLCKARFTRYYCMGNCCKVYEGCYTGGYSRMGECARNCPG
     

   • Total number of restraints: 866
     • Intra-residue restraints, i = j : 310
     • Sequential restraints, | i - j | = 1 : 268
       • Backbone-backbone: 59
       • Backbone-side chain: 171
       • Side chain-side chain: 38
     • Medium range restraints, 1 < | i - j | < 5 : 123
       • Backbone-backbone: 19
       • Backbone-side chain: 45
       • Side chain-side chain: 59
     • Long range restraints, | i - j | >= 5 : 165
   • Weight of restraints: 1.0 (866)
     • Intra-residue restraints, i = j : 1.0 (310)
     • Sequential restraints, | i - j | = 1 : 1.0 (268)
       • Backbone-backbone: 1.0 (59)
       • Backbone-side chain: 1.0 (171)
       • Side chain-side chain: 1.0 (38)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (123)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (59)
     • Long range restraints, | i - j | >= 5 : 1.0 (165)
   • Potential type of restraints: upper-bound-parabolic (866)
     • Intra-residue restraints, i = j : upper-bound-parabolic (310)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (268)
       • Backbone-backbone: upper-bound-parabolic (59)
       • Backbone-side chain: upper-bound-parabolic (171)
       • Side chain-side chain: upper-bound-parabolic (38)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (123)
       • Backbone-backbone: upper-bound-parabolic (19)
       • Backbone-side chain: upper-bound-parabolic (45)
       • Side chain-side chain: upper-bound-parabolic (59)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (165)
   • Range of distance target values: 2.34, 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
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: disulfide_bond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 10.5%
     • Total number of restraints: 9
       • Long range restraints, | i - j | >= 5 : 6
       • Total disulfide bond restraints: 3
     • Weight of restraints: 1.0 (9)
       • Long range restraints, | i - j | >= 5 : 1.0 (6)
       • Total disulfide bond restraints: 1.0 (3)
     • Potential type of restraints: upper-bound-parabolic (9)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (6)
       • Total disulfide bond restraints: upper-bound-parabolic (3)
     • Range of distance target values: 2.1, 3.1 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map