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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CCRLACGLGCHXCCX
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CCRLACGLGCHXCCX

Chain assignments

Content subtype: combined_19102_2m61.nef

Assigned chemical shifts

1. Saveframe: ar1446_assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%

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     CCRLACGLGCHXCCX
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     CCRLACGLGCHXCCX
     

   • Total number of assignments
     • ¹H chemical shifts: 67
     • ¹³C chemical shifts: 36
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	70	67	95.7
         13C chemical shifts	52	36	69.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	29	27	93.1
         13C chemical shifts	28	14	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	41	40	97.6
         13C chemical shifts	24	22	91.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	5	100.0

       • 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

   • Redox state of CYS
     • A:1:CYS, CA: 52.48 ppm, CB: 40.25 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:2:CYS, CA: 56.43 ppm, CB: 45.09 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:6:CYS, CA: 54.2 ppm, CB: 40.85 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:10:CYS, CA: 57.67 ppm, CB: 36.24 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 54.25 ppm, CB: 39.49 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 53.06 ppm, CB: 40.26 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:4:LEU, CD1: 23.1 ppm, CD2: 21.47 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.7%, trans 66.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:8:LEU, CD1: 21.76 ppm, CD2: 22.705 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.4%, trans 40.6%, gauche- 0.0%
       • Rotameric_state (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: 15, Sequence coverage: 93.3%

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     CCRLACGLGCHXCCX
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     CCRLACGLGCHXCC 
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   • Total number of restraints: 149
     • Intra-residue restraints, i = j : 87
     • Sequential restraints, | i - j | = 1 : 33
       • Backbone-backbone: 17
       • Backbone-side chain: 16
     • Medium range restraints, 1 < | i - j | < 5 : 6
       • Backbone-backbone: 3
       • Backbone-side chain: 2
       • Side chain-side chain: 1
     • Long range restraints, | i - j | >= 5 : 23
   • Weight of restraints: 1.0 (149)
     • Intra-residue restraints, i = j : 1.0 (87)
     • Sequential restraints, | i - j | = 1 : 1.0 (33)
       • Backbone-backbone: 1.0 (17)
       • Backbone-side chain: 1.0 (16)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (6)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (2)
       • Side chain-side chain: 1.0 (1)
     • Long range restraints, | i - j | >= 5 : 1.0 (23)
   • Potential type of restraints: upper-bound-parabolic (149)
     • Intra-residue restraints, i = j : upper-bound-parabolic (87)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (33)
       • Backbone-backbone: upper-bound-parabolic (17)
       • Backbone-side chain: upper-bound-parabolic (16)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (6)
       • Backbone-backbone: upper-bound-parabolic (3)
       • Backbone-side chain: upper-bound-parabolic (2)
       • Side chain-side chain: upper-bound-parabolic (1)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (23)
   • Range of distance target values: 0.0, 6.5 (Å)
   • Histogram of 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: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 40.0%
     • Total number of restraints: 18
       • Long range restraints, | i - j | >= 5 : 12
       • Total disulfide bond restraints: 6
     • Weight of restraints: 1.0 (18)
       • Long range restraints, | i - j | >= 5 : 1.0 (12)
       • Total disulfide bond restraints: 1.0 (6)
     • Potential type of restraints: upper-bound-parabolic (18)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (12)
       • Total disulfide bond restraints: upper-bound-parabolic (6)
     • Range of distance target values: 2.05, 3.05 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_5
       • Status: OK
       • Experiment type: noe
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 93.3%

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         CCRLACGLGCHXCCX
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         CCRLACGLGCHXCC 
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       • Total number of restraints: 150
         • Intra-residue restraints, i = j : 87
         • Sequential restraints, | i - j | = 1 : 32
           • Backbone-backbone: 17
           • Backbone-side chain: 15
         • Medium range restraints, 1 < | i - j | < 5 : 8
           • Backbone-backbone: 3
           • Backbone-side chain: 4
           • Side chain-side chain: 1
         • Long range restraints, | i - j | >= 5 : 23
       • Weight of restraints: 1.0 (150)
         • Intra-residue restraints, i = j : 1.0 (87)
         • Sequential restraints, | i - j | = 1 : 1.0 (32)
           • Backbone-backbone: 1.0 (17)
           • Backbone-side chain: 1.0 (15)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (8)
           • Backbone-backbone: 1.0 (3)
           • Backbone-side chain: 1.0 (4)
           • Side chain-side chain: 1.0 (1)
         • Long range restraints, | i - j | >= 5 : 1.0 (23)
       • Potential type of restraints: upper-bound-parabolic (150)
         • Intra-residue restraints, i = j : upper-bound-parabolic (87)
         • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (32)
           • Backbone-backbone: upper-bound-parabolic (17)
           • Backbone-side chain: upper-bound-parabolic (15)
         • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (8)
           • Backbone-backbone: upper-bound-parabolic (3)
           • Backbone-side chain: upper-bound-parabolic (4)
           • Side chain-side chain: upper-bound-parabolic (1)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (23)
       • Range of distance target values: 2.0, 2.0 (Å)
       • 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: 15, Sequence coverage: 93.3%

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     CCRLACGLGCHXCCX
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     CCRLACGLGCHXCC 
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   • Total number of restraints: 32
     • Psi angle constraints: 12
     • Chi1 angle constraints: 9
     • Phi angle constraints: 11
   • Total number of restraints per polymer type: 32
     • Protein: 32
   • Weight of restraints: 1.0 (32)
     • Psi angle constraints: 1.0 (12)
     • Chi1 angle constraints: 1.0 (9)
     • Phi angle constraints: 1.0 (11)
   • Potential type of restraints: square-well-parabolic (32)
     • Psi angle constraints: square-well-parabolic (12)
     • Chi1 angle constraints: square-well-parabolic (9)
     • Phi angle constraints: square-well-parabolic (11)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A