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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CRXTPVCX
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CRXTPVCX

Chain assignments

Content subtype: combined_30152_5l34.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 100.0%

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     CRXTPVCX
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     CRXTPVCX
     

   • Total number of assignments
     • ¹H chemical shifts: 42
     • ¹³C chemical shifts: 26
     • ¹⁵N chemical shifts: 7
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         3	DTR	CA	57.078
         3	DTR	CB	29.23
         3	DTR	CD1	127.386
         3	DTR	CE3	120.892
         3	DTR	CH2	124.669
         3	DTR	CZ2	114.524
         3	DTR	CZ3	121.858
         3	DTR	N	123.691
         3	DTR	NE1	129.402

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	45	42	93.3
         13C chemical shifts	25	19	76.0
         15N chemical shifts	7	5	71.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	12	92.3
         13C chemical shifts	12	6	50.0
         15N chemical shifts	6	5	83.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	32	30	93.8
         13C chemical shifts	13	13	100.0
         15N chemical shifts	1	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	3	3	100.0
         13C chemical shifts	3	3	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0

   • Redox state of CYS
     • A:1:CYS, CA: 54.766 ppm, CB: 40.867 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:7:CYS, CA: 55.549 ppm, CB: 40.036 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:5:PRO, CB: 32.033 ppm, CG: 27.425 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:6:VAL, CG1: 20.189 ppm, CG2: 21.252 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.5%, trans 28.4%, gauche- 18.0%
       • Rotameric_state (coordinates): gauche+
   • 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: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 87.5%

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     CRXTPVCX
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     CRXTPVC 
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   • Total number of restraints: 94
     • Intra-residue restraints, i = j : 35
     • Sequential restraints, | i - j | = 1 : 44
       • Backbone-backbone: 4
       • Backbone-side chain: 24
       • Side chain-side chain: 16
     • Medium range restraints, 1 < | i - j | < 5 : 15
       • Backbone-side chain: 5
       • Side chain-side chain: 10
   • Weight of restraints: 1.0 (94)
     • Intra-residue restraints, i = j : 1.0 (35)
     • Sequential restraints, | i - j | = 1 : 1.0 (44)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (24)
       • Side chain-side chain: 1.0 (16)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (15)
       • Backbone-side chain: 1.0 (5)
       • Side chain-side chain: 1.0 (10)
   • Potential type of restraints: upper-bound-parabolic (94)
     • Intra-residue restraints, i = j : upper-bound-parabolic (35)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (44)
       • Backbone-backbone: upper-bound-parabolic (4)
       • Backbone-side chain: upper-bound-parabolic (24)
       • Side chain-side chain: upper-bound-parabolic (16)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (15)
       • Backbone-side chain: upper-bound-parabolic (5)
       • Side chain-side chain: upper-bound-parabolic (10)
   • Range of distance target values: 2.72, 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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 8, Sequence coverage: 50.0%

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     CRXTPVCX
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     CR..PV  
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   • Total number of restraints: 2
     • Phi angle constraints: 2
   • Total number of restraints per polymer type: 2
     • Protein: 2
   • Weight of restraints: 1.0 (2)
     • Phi angle constraints: 1.0 (2)
   • Potential type of restraints: square-well-parabolic (2)
     • Phi angle constraints: square-well-parabolic (2)
   • Dihedral angle restraints per residue
     • Chain_ID: A