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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ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
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ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS

Chain assignments

Content subtype: combined_19300_2m9l.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%

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     ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
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     ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
     

   • Total number of assignments
     • ¹H chemical shifts: 190
     • ¹³C chemical shifts: 81
     • 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	200	190	95.0
         13C chemical shifts	151	81	53.6
         15N chemical shifts	42	32	76.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	75	73	97.3
         13C chemical shifts	70	34	48.6
         15N chemical shifts	35	32	91.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	125	117	93.6
         13C chemical shifts	81	47	58.0
         15N chemical shifts	7	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	11	100.0
         13C chemical shifts	11	8	72.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	31	28	90.3
         13C chemical shifts	28	0	0.0
         15N chemical shifts	3	0	0.0

   • Redox state of CYS
     • A:9:CYS, CA: 55.18 ppm, CB: 44.919 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 54.875 ppm, CB: 41.213 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 53.81 ppm, CB: 39.668 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:21:CYS, CA: 55.401 ppm, CB: 39.36 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 56.147 ppm, CB: 41.586 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Rotameric state of ILE , LEU, and VAL
     • A:6:LEU, CD1: 20.844 ppm, CD2: 23.869 ppm
       • Rotameric_state (pred. by CS): gauche+ 80.2%, trans 19.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:19:LEU, CD1: 27.336 ppm, CD2: 27.336 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:29:VAL, CG1: 22.968 ppm, CG2: 18.687 ppm
       • Rotameric_state (pred. by CS): gauche+ 11.7%, trans 10.5%, gauche- 77.8%
       • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%

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     ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
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     ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
     

   • Total number of restraints: 955
     • Intra-residue restraints, i = j : 205
     • Sequential restraints, | i - j | = 1 : 286
       • Backbone-backbone: 75
       • Backbone-side chain: 141
       • Side chain-side chain: 70
     • Medium range restraints, 1 < | i - j | < 5 : 133
       • Backbone-backbone: 15
       • Backbone-side chain: 71
       • Side chain-side chain: 47
     • Long range restraints, | i - j | >= 5 : 331
   • Weight of restraints: 1.0 (955)
     • Intra-residue restraints, i = j : 1.0 (205)
     • Sequential restraints, | i - j | = 1 : 1.0 (286)
       • Backbone-backbone: 1.0 (75)
       • Backbone-side chain: 1.0 (141)
       • Side chain-side chain: 1.0 (70)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (133)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (71)
       • Side chain-side chain: 1.0 (47)
     • Long range restraints, | i - j | >= 5 : 1.0 (331)
   • Potential type of restraints: upper-bound-parabolic (955)
     • Intra-residue restraints, i = j : upper-bound-parabolic (205)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (286)
       • Backbone-backbone: upper-bound-parabolic (75)
       • Backbone-side chain: upper-bound-parabolic (141)
       • Side chain-side chain: upper-bound-parabolic (70)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (133)
       • Backbone-backbone: upper-bound-parabolic (15)
       • Backbone-side chain: upper-bound-parabolic (71)
       • Side chain-side chain: upper-bound-parabolic (47)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (331)
   • Range of distance target values: 2.27, 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: 35, Sequence coverage: 97.1%

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     ECRYWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
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     EC.YWLGGCSAGQTCCKHLVCSRRHGWCVWDGTFS
     

   • Total number of restraints: 43
     • Phi angle constraints: 24
     • Psi angle constraints: 19
   • Total number of restraints per polymer type: 43
     • Protein: 43
   • Weight of restraints: 1.0 (43)
     • Phi angle constraints: 1.0 (24)
     • Psi angle constraints: 1.0 (19)
   • Potential type of restraints: square-well-parabolic (43)
     • Phi angle constraints: square-well-parabolic (24)
     • Psi angle constraints: square-well-parabolic (19)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A