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--------40---
GHMPKINEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLPLG
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GHMPKINEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLPLG

Chain assignments

Content subtype: combined_25433_2mxv.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 83.7%

     --------10--------20--------30--------40---
     GHMPKINEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLPLG
           ||||||||||||||||||||||||||||||||||| |
     ......NEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLP.G
     

   • Total number of assignments
     • ¹H chemical shifts: 210
     • ¹³C chemical shifts: 140
     • ¹⁵N chemical shifts: 39
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	285	210	73.7
         13C chemical shifts	197	140	71.1
         15N chemical shifts	48	39	81.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	87	71	81.6
         13C chemical shifts	86	61	70.9
         15N chemical shifts	40	34	85.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	198	139	70.2
         13C chemical shifts	111	79	71.2
         15N chemical shifts	8	5	62.5

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	14	9	64.3
         13C chemical shifts	14	8	57.1

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	18	13	72.2
         13C chemical shifts	17	12	70.6
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:12:CYS, CA: 59.506 ppm, CB: 31.33 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:15:CYS, CA: None ppm, CB: 32.353 ppm
       • Redox_state (pred. by CS): oxidized 22.1%, reduced 77.9%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:26:CYS, CA: 59.174 ppm, CB: 30.942 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:29:CYS, CA: 58.921 ppm, CB: 32.088 ppm
       • Redox_state (pred. by CS): oxidized 9.0%, reduced 91.0%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:32:PRO, CB: 32.65 ppm, CG: 27.996 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:41:PRO, CB: 32.34 ppm, CG: 27.338 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:11:LEU, CD1: 24.178 ppm, CD2: 24.729 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.5%, trans 44.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:17:VAL, CG1: 22.05 ppm, CG2: 22.057 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.5%, trans 48.2%, gauche- 22.3%
       • Rotameric_state (coordinates): gauche-
     • A:31:VAL, CG1: 21.464 ppm, CG2: 23.635 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.6%, trans 61.8%, gauche- 7.6%
       • Rotameric_state (coordinates): gauche+
     • A:40:LEU, CD1: 23.271 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 60.9%, trans 39.1%, gauche- 0.0%
       • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 81.4%

     --------10--------20--------30--------40---
     GHMPKINEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLPLG
           |||||||||||||||||||||||||||||||||||  
     ......NEDWLCNKCGVQNFKRREKCFKCGVPKSEAEQKLP  
     --------10--------20--------30--------40-  
     

   • Total number of restraints: 460
     • Intra-residue restraints, i = j : 165
     • Sequential restraints, | i - j | = 1 : 114
       • Backbone-backbone: 38
       • Backbone-side chain: 62
       • Side chain-side chain: 14
     • Medium range restraints, 1 < | i - j | < 5 : 56
       • Backbone-backbone: 12
       • Backbone-side chain: 21
       • Side chain-side chain: 23
     • Long range restraints, | i - j | >= 5 : 125
   • Weight of restraints: 1.0 (460)
     • Intra-residue restraints, i = j : 1.0 (165)
     • Sequential restraints, | i - j | = 1 : 1.0 (114)
       • Backbone-backbone: 1.0 (38)
       • Backbone-side chain: 1.0 (62)
       • Side chain-side chain: 1.0 (14)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (56)
       • Backbone-backbone: 1.0 (12)
       • Backbone-side chain: 1.0 (21)
       • Side chain-side chain: 1.0 (23)
     • Long range restraints, | i - j | >= 5 : 1.0 (125)
   • Potential type of restraints: upper-bound-parabolic (460)
     • Intra-residue restraints, i = j : upper-bound-parabolic (165)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (114)
       • Backbone-backbone: upper-bound-parabolic (38)
       • Backbone-side chain: upper-bound-parabolic (62)
       • Side chain-side chain: upper-bound-parabolic (14)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (56)
       • Backbone-backbone: upper-bound-parabolic (12)
       • Backbone-side chain: upper-bound-parabolic (21)
       • Side chain-side chain: upper-bound-parabolic (23)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (125)
   • Range of distance target values: 2.6, 5.5 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_4
     • Status: Warning
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 9.3%
     • Total number of restraints: 14
       • Medium range restraints, 1 < | i - j | < 5 : 7
         • Backbone-backbone: 1
         • Backbone-side chain: 4
         • Side chain-side chain: 2
       • Long range restraints, | i - j | >= 5 : 7
     • Weight of restraints: 1.0 (14)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (7)
         • Backbone-backbone: 1.0 (1)
         • Backbone-side chain: 1.0 (4)
         • Side chain-side chain: 1.0 (2)
       • Long range restraints, | i - j | >= 5 : 1.0 (7)
     • Potential type of restraints: upper-bound-parabolic (14)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (7)
         • Backbone-backbone: upper-bound-parabolic (1)
         • Backbone-side chain: upper-bound-parabolic (4)
         • Side chain-side chain: upper-bound-parabolic (2)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (7)
     • Range of distance target values: 3.03, 4.99 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
         None
     • Distance restraints on contact map