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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TWLKKRRWKKAKXP
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TWLKKRRWKKAKXP

Chain assignments

Content subtype: combined_19192_2m7j.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 14, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 111
     • ¹³C chemical shifts: 28
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Comp_ID in statistics

         Comp_index_ID	Comp_ID
         13	DPR

       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         4	LYS	HZ1	7.503
         4	LYS	HZ2	7.503
         4	LYS	HZ3	7.503
         5	LYS	HZ1	7.506
         5	LYS	HZ2	7.506
         5	LYS	HZ3	7.506
         9	LYS	HZ1	7.406
         9	LYS	HZ2	7.406
         9	LYS	HZ3	7.406
         10	LYS	HZ1	7.538
         10	LYS	HZ2	7.538
         10	LYS	HZ3	7.538

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	109	91	83.5
         13C chemical shifts	74	26	35.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	23	92.0
         13C chemical shifts	26	13	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	84	68	81.0
         13C chemical shifts	48	13	27.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	1	25.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	12	100.0
         13C chemical shifts	10	0	0.0

   • Peptide bond of PRO
     • A:14:PRO, CB: 32.11 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 15.7%, trans 84.3%
       • 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: 14, Sequence coverage: 92.9%

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     TWLK.RRWKKAKXP
     

   • Total number of restraints: 203
     • Intra-residue restraints, i = j : 79
     • Sequential restraints, | i - j | = 1 : 65
       • Backbone-backbone: 10
       • Backbone-side chain: 48
       • Side chain-side chain: 7
     • Medium range restraints, 1 < | i - j | < 5 : 8
       • Backbone-side chain: 8
     • Long range restraints, | i - j | >= 5 : 51
   • Weight of restraints: 1.0 (203)
     • Intra-residue restraints, i = j : 1.0 (79)
     • Sequential restraints, | i - j | = 1 : 1.0 (65)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (48)
       • Side chain-side chain: 1.0 (7)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (8)
       • Backbone-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (51)
   • Potential type of restraints: upper-bound-parabolic (203)
     • Intra-residue restraints, i = j : upper-bound-parabolic (79)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (65)
       • Backbone-backbone: upper-bound-parabolic (10)
       • Backbone-side chain: upper-bound-parabolic (48)
       • Side chain-side chain: upper-bound-parabolic (7)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (8)
       • Backbone-side chain: upper-bound-parabolic (8)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (51)
   • Range of distance target values: 2.4, 6.53 (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