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-----
GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGX
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GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGX

Chain assignments

Content subtype: combined_30180_5tce.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 97.1%

     --------10--------20--------30-----
     GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGX
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     GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLG 
     --------10--------20--------30---- 
     

   • Total number of assignments
     • ¹H chemical shifts: 198
     • ¹³C chemical shifts: 51
     • ¹⁵N chemical shifts: 32
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	203	197	97.0
         13C chemical shifts	155	51	32.9
         15N chemical shifts	37	32	86.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	69	68	98.6
         13C chemical shifts	68	30	44.1
         15N chemical shifts	33	32	97.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	134	129	96.3
         13C chemical shifts	87	21	24.1
         15N chemical shifts	4	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	19	95.0
         13C chemical shifts	20	3	15.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	16	88.9
         13C chemical shifts	18	0	0.0

   • Peptide bond of PRO
     • A:12:PRO, CB: 31.217 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 3.6%, trans 96.4%
       • Peptide_bond (coordinates): trans
     • A:20:PRO, CB: 32.515 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 29.4%, trans 70.6%
       • Peptide_bond (coordinates): trans
   • 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: 35, Sequence coverage: 97.1%

     --------10--------20--------30-----
     GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGX
     |||||||||||||||||||||||||||||||||| 
     GDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLG 
     --------10--------20--------30---- 
     

   • Total number of restraints: 599
     • Intra-residue restraints, i = j : 204
     • Sequential restraints, | i - j | = 1 : 189
       • Backbone-backbone: 76
       • Backbone-side chain: 68
       • Side chain-side chain: 45
     • Medium range restraints, 1 < | i - j | < 5 : 199
       • Backbone-backbone: 116
       • Backbone-side chain: 64
       • Side chain-side chain: 19
     • Long range restraints, | i - j | >= 5 : 7
   • Weight of restraints: 1.0 (599)
     • Intra-residue restraints, i = j : 1.0 (204)
     • Sequential restraints, | i - j | = 1 : 1.0 (189)
       • Backbone-backbone: 1.0 (76)
       • Backbone-side chain: 1.0 (68)
       • Side chain-side chain: 1.0 (45)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (199)
       • Backbone-backbone: 1.0 (116)
       • Backbone-side chain: 1.0 (64)
       • Side chain-side chain: 1.0 (19)
     • Long range restraints, | i - j | >= 5 : 1.0 (7)
   • Potential type of restraints: upper-bound-parabolic (599)
     • Intra-residue restraints, i = j : upper-bound-parabolic (204)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (189)
       • Backbone-backbone: upper-bound-parabolic (76)
       • Backbone-side chain: upper-bound-parabolic (68)
       • Side chain-side chain: upper-bound-parabolic (45)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (199)
       • Backbone-backbone: upper-bound-parabolic (116)
       • Backbone-side chain: upper-bound-parabolic (64)
       • Side chain-side chain: upper-bound-parabolic (19)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (7)
   • Range of distance target values: 2.62, 5.98 (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