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---
IPSSPVHLKRLKLLLLLLLLILLLILGALLLGL
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IPSSPVHLKRLKLLLLLLLLILLLILGALLLGL

Chain assignments

Content subtype: combined_34114_5nda.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     IPSSPVHLKRLKLLLLLLLLILLLILGALLLGL
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     IPSSPVHLKRLKLLLLLLLLILLLILGALLLGL
     

   • Total number of assignments
     • ¹H chemical shifts: 207
     • ¹³C chemical shifts: 41
     • ¹⁵N chemical shifts: 31
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         9	LYS	HZ1	7.992
         9	LYS	HZ2	7.992
         9	LYS	HZ3	7.992
         12	LYS	HZ1	8.017
         12	LYS	HZ2	8.017
         12	LYS	HZ3	8.017

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	218	201	92.2
         13C chemical shifts	176	41	23.3
         15N chemical shifts	32	31	96.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	66	65	98.5
         13C chemical shifts	66	31	47.0
         15N chemical shifts	31	30	96.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	152	136	89.5
         13C chemical shifts	110	10	9.1
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	44	97.8
         13C chemical shifts	45	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	2	100.0
         13C chemical shifts	2	0	0.0

   • Peptide bond of PRO
     • A:2:PRO, CB: 30.114 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 0.7%, trans 99.3%
       • Peptide_bond (coordinates): trans
     • A:5:PRO, CB: 30.456 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 1.1%, trans 98.9%
       • Peptide_bond (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_3
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 97.0%

     --------10--------20--------30---
     IPSSPVHLKRLKLLLLLLLLILLLILGALLLGL
     || ||||||||||||||||||||||||||||||
     IP.SPVHLKRLKLLLLLLLLILLLILGALLLGL
     

   • Total number of restraints: 359
     • Intra-residue restraints, i = j : 231
     • Sequential restraints, | i - j | = 1 : 67
       • Backbone-backbone: 19
       • Backbone-side chain: 48
     • Medium range restraints, 1 < | i - j | < 5 : 61
       • Backbone-backbone: 23
       • Backbone-side chain: 34
       • Side chain-side chain: 4
   • Weight of restraints: 1.0 (359)
     • Intra-residue restraints, i = j : 1.0 (231)
     • Sequential restraints, | i - j | = 1 : 1.0 (67)
       • Backbone-backbone: 1.0 (19)
       • Backbone-side chain: 1.0 (48)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (61)
       • Backbone-backbone: 1.0 (23)
       • Backbone-side chain: 1.0 (34)
       • Side chain-side chain: 1.0 (4)
   • Potential type of restraints: upper-bound-parabolic (359)
     • Intra-residue restraints, i = j : upper-bound-parabolic (231)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (67)
       • Backbone-backbone: upper-bound-parabolic (19)
       • Backbone-side chain: upper-bound-parabolic (48)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (61)
       • Backbone-backbone: upper-bound-parabolic (23)
       • Backbone-side chain: upper-bound-parabolic (34)
       • Side chain-side chain: upper-bound-parabolic (4)
   • Range of distance target values: 2.4, 7.6 (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