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--------50--------60--------70--------80--------90---------
GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS
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GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS

Chain assignments

Content subtype: combined_19234_2mgr.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---------
     GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS
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     GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS
     

   • Total number of assignments
     • ¹H chemical shifts: 538
     • ¹³C chemical shifts: 287
     • ¹⁵N chemical shifts: 104
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	555	537	96.8
         13C chemical shifts	403	287	71.2
         15N chemical shifts	108	104	96.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	201	199	99.0
         13C chemical shifts	198	97	49.0
         15N chemical shifts	93	93	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	354	338	95.5
         13C chemical shifts	205	190	92.7
         15N chemical shifts	15	11	73.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	34	34	100.0
         13C chemical shifts	34	34	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	30	29	96.7
         13C chemical shifts	29	18	62.1
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:8:CYS, CA: 54.583 ppm, CB: 41.45 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:20:CYS, CA: 55.474 ppm, CB: 40.617 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:32:CYS, CA: 54.462 ppm, CB: 36.284 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:44:CYS, CA: 54.86 ppm, CB: 42.33 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:52:CYS, CA: 55.72 ppm, CB: 36.863 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:59:CYS, CA: 52.839 ppm, CB: 36.927 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:65:CYS, CA: 55.83 ppm, CB: 38.015 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:79:CYS, CA: 52.05 ppm, CB: 39.123 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:81:CYS, CA: 55.048 ppm, CB: 37.529 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:95:CYS, CA: 52.689 ppm, CB: 41.343 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:4:PRO, CB: 33.067 ppm, CG: 26.247 ppm
       • Peptide_bond (pred. by CS): cis 24.3%, trans 75.7%
       • Peptide_bond (coordinates): trans
     • A:15:PRO, CB: 31.977 ppm, CG: 26.187 ppm
       • Peptide_bond (pred. by CS): cis 0.1%, trans 99.9%
       • Peptide_bond (coordinates): trans
     • A:50:PRO, CB: 31.959 ppm, CG: 28.008 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:61:PRO, CB: 32.706 ppm, CG: 27.512 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:84:PRO, CB: 33.096 ppm, CG: 24.706 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): trans
     • A:86:PRO, CB: 32.212 ppm, CG: 27.187 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:6:HIS, CG: None ppm, CD2: 121.127 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 86.3%, tau-tautomer 7.7%, pi-tautomer 6.0%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:2:VAL, CG1: 21.19 ppm, CG2: 20.158 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.4%, trans 22.7%, gauche- 39.9%
       • Rotameric_state (coordinates): trans
     • A:7:VAL, CG1: 21.985 ppm, CG2: 20.818 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.6%, trans 32.0%, gauche- 38.5%
       • Rotameric_state (coordinates): gauche-
     • A:9:VAL, CG1: 20.997 ppm, CG2: 21.054 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.5%, trans 31.1%, gauche- 26.4%
       • Rotameric_state (coordinates): trans
     • A:14:ILE, CD1: 10.793 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 25.9%, gauche- 72.9%
       • Rotameric_state (coordinates): gauche+
     • A:33:LEU, CD1: 22.321 ppm, CD2: 25.577 ppm
       • Rotameric_state (pred. by CS): gauche+ 82.6%, trans 17.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:34:LEU, CD1: 26.07 ppm, CD2: 22.018 ppm
       • Rotameric_state (pred. by CS): gauche+ 9.5%, trans 90.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:45:VAL, CG1: 21.609 ppm, CG2: 18.506 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.3%, trans 9.9%, gauche- 67.8%
       • Rotameric_state (coordinates): gauche-
     • A:54:ILE, CD1: 12.39 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 53.5%, gauche- 43.8%
       • Rotameric_state (coordinates): trans
     • A:77:ILE, CD1: 10.463 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.0%, trans 20.2%, gauche- 78.9%
       • Rotameric_state (coordinates): gauche-
     • A:78:ILE, CD1: 13.18 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 67.2%, gauche- 29.5%
       • Rotameric_state (coordinates): gauche+
     • A:93:VAL, CG1: 22.678 ppm, CG2: 24.43 ppm
       • Rotameric_state (pred. by CS): gauche+ 16.9%, trans 76.9%, gauche- 6.2%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_4
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---------
     GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     GVDPKHVCVDTRDIPKNAGCFRDDDGTKEWRCLLGYKKGEGNTCVENNNPTCDINNGGCDPTASCQNAESTENSKKIICTCKEPTPNAYYEGVFCSSSS
     

   • Total number of restraints: 2164
     • Intra-residue restraints, i = j : 840
     • Sequential restraints, | i - j | = 1 : 443
       • Backbone-backbone: 143
       • Backbone-side chain: 239
       • Side chain-side chain: 61
     • Medium range restraints, 1 < | i - j | < 5 : 242
       • Backbone-backbone: 33
       • Backbone-side chain: 106
       • Side chain-side chain: 103
     • Long range restraints, | i - j | >= 5 : 639
   • Weight of restraints: 1.0 (2164)
     • Intra-residue restraints, i = j : 1.0 (840)
     • Sequential restraints, | i - j | = 1 : 1.0 (443)
       • Backbone-backbone: 1.0 (143)
       • Backbone-side chain: 1.0 (239)
       • Side chain-side chain: 1.0 (61)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (242)
       • Backbone-backbone: 1.0 (33)
       • Backbone-side chain: 1.0 (106)
       • Side chain-side chain: 1.0 (103)
     • Long range restraints, | i - j | >= 5 : 1.0 (639)
   • Potential type of restraints: square-well-parabolic (2164)
     • Intra-residue restraints, i = j : square-well-parabolic (840)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (443)
       • Backbone-backbone: square-well-parabolic (143)
       • Backbone-side chain: square-well-parabolic (239)
       • Side chain-side chain: square-well-parabolic (61)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (242)
       • Backbone-backbone: square-well-parabolic (33)
       • Backbone-side chain: square-well-parabolic (106)
       • Side chain-side chain: square-well-parabolic (103)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (639)
   • Range of distance target values: 1.53, 3.97 (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