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--------50--------60-
AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC

• Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-------70--------80--------90-------100-------110-------120--
AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
--------10--------20--------30--------40--------50--------60-

Chain assignments

Content subtype: combined_18358_2lre.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 78.7%

     --------10--------20--------30--------40--------50--------60-
     AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
            |||||||||||||||||||||| |||||||    ||||||||||| ||||||||
     .......LKKVACAAAIAGAVAACGGIDL.CVLAALK....CASCFCEDHCH.VCKDLHLC
     

   • Total number of assignments
     • ¹H chemical shifts: 195
     • ¹⁵N chemical shifts: 43
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         50	HIS	HD1	12.833

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	304	175	57.6
         15N chemical shifts	60	43	71.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	127	91	71.7
         15N chemical shifts	60	43	71.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	177	84	47.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	41	22	53.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	3	27.3

   • 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: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 82.0%

     --------10--------20--------30--------40--------50--------60-
     AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
           |||||||||||||||||||||||||||||||    ||||||||||| ||||||||
     ......VLKKVACAAAIAGAVAACGGIDLPCVLAALK....CASCFCEDHCH.VCKDLHLC
     

     • Entity_assembly_ID: B, Chain length: 61, Sequence coverage: 82.0%

     -------70--------80--------90-------100-------110-------120--
     AMGKCSVLKKVACAAAIAGAVAACGGIDLPCVLAALKAAEGCASCFCEDHCHGVCKDLHLC
           |||||||||||||||||||||||||||||||    ||||||||||| ||||||||
     ......VLKKVACAAAIAGAVAACGGIDLPCVLAALK....CASCFCEDHCH.VCKDLHLC
     

   • Total number of restraints: 729
     • Intra-residue restraints, i = j : 280
     • Sequential restraints, | i - j | = 1 : 243
       • Backbone-backbone: 156
       • Backbone-side chain: 87
     • Medium range restraints, 1 < | i - j | < 5 : 109
       • Backbone-backbone: 52
       • Backbone-side chain: 39
       • Side chain-side chain: 18
     • Long range restraints, | i - j | >= 5 : 80
     • Inter-chain restraints: 17
   • Weight of restraints: 1.0 (729)
     • Intra-residue restraints, i = j : 1.0 (280)
     • Sequential restraints, | i - j | = 1 : 1.0 (243)
       • Backbone-backbone: 1.0 (156)
       • Backbone-side chain: 1.0 (87)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (109)
       • Backbone-backbone: 1.0 (52)
       • Backbone-side chain: 1.0 (39)
       • Side chain-side chain: 1.0 (18)
     • Long range restraints, | i - j | >= 5 : 1.0 (80)
     • Inter-chain restraints: 1.0 (17)
   • Potential type of restraints: square-well-parabolic (729)
     • Intra-residue restraints, i = j : square-well-parabolic (280)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (243)
       • Backbone-backbone: square-well-parabolic (156)
       • Backbone-side chain: square-well-parabolic (87)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (109)
       • Backbone-backbone: square-well-parabolic (52)
       • Backbone-side chain: square-well-parabolic (39)
       • Side chain-side chain: square-well-parabolic (18)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (80)
     • Inter-chain restraints: square-well-parabolic (17)
   • Range of distance target values: 1.4, 3.0 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
     • Chain_ID_1: B - Chain_ID_2: B
     • Chain_ID_1: A - Chain_ID_2: B