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

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GTACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
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GTACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD

Chain assignments

Content subtype: combined_25205_2mub.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: 97.6%

     --------10--------20--------30--------40--
     GTACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
      |||||||||||||||||||||||||||||||||||||||||
     .TACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
     

   • Total number of assignments
     • ¹H chemical shifts: 228
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         29	SER	HG	5.549
         36	THR	HG1	5.592
         39	THR	HG1	5.547

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	230	225	97.8

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	87	84	96.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	143	141	98.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	32	30	93.8

   • 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: 42, Sequence coverage: 97.6%

     --------10--------20--------30--------40--
     GTACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
      |||||||||||||||||||||||||||||||||||||||||
     .TACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
     

   • Total number of restraints: 653
     • Intra-residue restraints, i = j : 200
     • Sequential restraints, | i - j | = 1 : 171
       • Backbone-backbone: 57
       • Backbone-side chain: 96
       • Side chain-side chain: 18
     • Medium range restraints, 1 < | i - j | < 5 : 82
       • Backbone-backbone: 10
       • Backbone-side chain: 31
       • Side chain-side chain: 41
     • Long range restraints, | i - j | >= 5 : 200
   • Weight of restraints: 1.0 (653)
     • Intra-residue restraints, i = j : 1.0 (200)
     • Sequential restraints, | i - j | = 1 : 1.0 (171)
       • Backbone-backbone: 1.0 (57)
       • Backbone-side chain: 1.0 (96)
       • Side chain-side chain: 1.0 (18)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (82)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (31)
       • Side chain-side chain: 1.0 (41)
     • Long range restraints, | i - j | >= 5 : 1.0 (200)
   • Potential type of restraints: upper-bound-parabolic (653)
     • Intra-residue restraints, i = j : upper-bound-parabolic (200)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (171)
       • Backbone-backbone: upper-bound-parabolic (57)
       • Backbone-side chain: upper-bound-parabolic (96)
       • Side chain-side chain: upper-bound-parabolic (18)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (82)
       • Backbone-backbone: upper-bound-parabolic (10)
       • Backbone-side chain: upper-bound-parabolic (31)
       • Side chain-side chain: upper-bound-parabolic (41)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (200)
   • Range of distance target values: 2.2, 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_4
     • Status: OK
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 38.1%
     • Total number of restraints: 26
       • Total hydrogen bond restraints: 26
         • O...H-x: 1
         • O...h-N: 1
         • Long range: 24
           • O...H-x: 12
           • O...h-N: 10
           • O...h-O: 2
     • Weight of restraints: 1.0 (26)
       • Total hydrogen bond restraints: 1.0 (26)
         • O...H-x: 1.0 (1)
         • O...h-N: 1.0 (1)
         • Long range: 1.0 (24)
           • O...H-x: 1.0 (12)
           • O...h-N: 1.0 (10)
           • O...h-O: 1.0 (2)
     • Potential type of restraints: upper-bound-parabolic (26)
       • Total hydrogen bond restraints: upper-bound-parabolic (26)
         • O...H-x: upper-bound-parabolic (1)
         • O...h-N: upper-bound-parabolic (1)
         • Long range: upper-bound-parabolic (24)
           • O...H-x: upper-bound-parabolic (12)
           • O...h-N: upper-bound-parabolic (10)
           • O...h-O: upper-bound-parabolic (2)
     • Range of distance target values: 2.0, 3.3 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 90.5%

     --------10--------20--------30--------40--
     GTACSCGNSKGIYWFYRPSCPTDRGYTGSCRYFLGTCCTPAD
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     GTACSCGNSK..YWFYRPSCPTDRGYTGSCRYFL.TCCTPA 
     --------10--------20--------30--------40- 
     

   • Total number of restraints: 64
     • Phi angle constraints: 38
     • Chi1 angle constraints: 12
     • Psi angle constraints: 14
   • Total number of restraints per polymer type: 64
     • Protein: 64
   • Weight of restraints: 1.0 (64)
     • Phi angle constraints: 1.0 (38)
     • Chi1 angle constraints: 1.0 (12)
     • Psi angle constraints: 1.0 (14)
   • Potential type of restraints: square-well-parabolic (64)
     • Phi angle constraints: square-well-parabolic (38)
     • Chi1 angle constraints: square-well-parabolic (12)
     • Psi angle constraints: square-well-parabolic (14)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A