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--------
MGHHHHHHSHMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
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MGHHHHHHSHMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV

Chain assignments

Content subtype: combined_19288_2m9a.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 90.8%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90--------
     MGHHHHHHSHMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
              |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .........HMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
     

   • Total number of assignments
     • ¹H chemical shifts: 529
     • ¹³C chemical shifts: 369
     • ¹⁵N chemical shifts: 90
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	609	529	86.9
         13C chemical shifts	452	369	81.6
         15N chemical shifts	107	90	84.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	198	174	87.9
         13C chemical shifts	196	170	86.7
         15N chemical shifts	96	83	86.5

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	411	355	86.4
         13C chemical shifts	256	199	77.7
         15N chemical shifts	11	7	63.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	31	88.6
         13C chemical shifts	35	31	88.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	71	43	60.6
         13C chemical shifts	70	27	38.6
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:16:CYS, CA: 61.303 ppm, CB: 30.233 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:19:CYS, CA: 58.721 ppm, CB: 32.573 ppm
       • Redox_state (pred. by CS): oxidized 18.0%, reduced 82.0%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:44:CYS, CA: 59.437 ppm, CB: 30.721 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:47:CYS, CA: 58.455 ppm, CB: 33.59 ppm
       • Redox_state (pred. by CS): oxidized 54.4%, reduced 45.6%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:51:CYS, CA: 56.305 ppm, CB: 30.578 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:74:CYS, CA: 59.743 ppm, CB: 30.581 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:77:CYS, CA: 58.394 ppm, CB: 32.743 ppm
       • Redox_state (pred. by CS): oxidized 25.3%, reduced 74.7%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:41:PRO, CB: 32.306 ppm, CG: 27.267 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:96:PRO, CB: 31.996 ppm, CG: 27.417 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:10:HIS, CG: None ppm, CD2: 119.362 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 66.6%, tau-tautomer 32.6%, pi-tautomer 0.8%
       • Tautomeric_state (coordinates): biprotonated
     • A:32:HIS, CG: None ppm, CD2: 127.179 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:36:HIS, CG: None ppm, CD2: 128.465 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:60:HIS, CG: None ppm, CD2: 126.438 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:64:HIS, CG: None ppm, CD2: 127.313 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:90:HIS, CG: None ppm, CD2: 127.304 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:95:HIS, CG: None ppm, CD2: 127.666 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:15:ILE, CD1: 12.503 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 55.5%, gauche- 41.8%
       • Rotameric_state (coordinates): gauche-
     • A:29:LEU, CD1: 27.073 ppm, CD2: 22.593 ppm
       • Rotameric_state (pred. by CS): gauche+ 5.2%, trans 94.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:31:VAL, CG1: 22.146 ppm, CG2: 21.277 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.5%, trans 38.3%, gauche- 33.1%
       • Rotameric_state (coordinates): trans
     • A:35:ILE, CD1: 14.672 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.6%, trans 93.1%, gauche- 2.3%
       • Rotameric_state (coordinates): gauche+
     • A:42:LEU, CD1: 25.771 ppm, CD2: 23.217 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.5%, trans 75.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:46:ILE, CD1: 12.345 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 52.8%, gauche- 44.6%
       • Rotameric_state (coordinates): gauche-
     • A:57:LEU, CD1: 26.52 ppm, CD2: 22.703 ppm
       • Rotameric_state (pred. by CS): gauche+ 11.8%, trans 88.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:76:ILE, CD1: 12.363 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 53.1%, gauche- 44.3%
       • Rotameric_state (coordinates): trans
     • A:87:VAL, CG1: 22.772 ppm, CG2: 21.601 ppm
       • Rotameric_state (pred. by CS): gauche+ 22.3%, trans 44.5%, gauche- 33.2%
       • Rotameric_state (coordinates): trans
     • A:88:VAL, CG1: 22.261 ppm, CG2: 20.802 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.4%, trans 32.4%, gauche- 41.2%
       • Rotameric_state (coordinates): trans
     • A:98:VAL, CG1: 21.762 ppm, CG2: 20.447 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.1%, trans 27.1%, gauche- 41.8%
       • 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 90.8%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90--------
     MGHHHHHHSHMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
              |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .........HMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
     

   • Total number of restraints: 1334
     • Intra-residue restraints, i = j : 600
     • Sequential restraints, | i - j | = 1 : 345
       • Backbone-backbone: 106
       • Backbone-side chain: 207
       • Side chain-side chain: 32
     • Medium range restraints, 1 < | i - j | < 5 : 195
       • Backbone-backbone: 62
       • Backbone-side chain: 76
       • Side chain-side chain: 57
     • Long range restraints, | i - j | >= 5 : 194
   • Weight of restraints: 1.0 (1334)
     • Intra-residue restraints, i = j : 1.0 (600)
     • Sequential restraints, | i - j | = 1 : 1.0 (345)
       • Backbone-backbone: 1.0 (106)
       • Backbone-side chain: 1.0 (207)
       • Side chain-side chain: 1.0 (32)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (195)
       • Backbone-backbone: 1.0 (62)
       • Backbone-side chain: 1.0 (76)
       • Side chain-side chain: 1.0 (57)
     • Long range restraints, | i - j | >= 5 : 1.0 (194)
   • Potential type of restraints: square-well-parabolic (1334)
     • Intra-residue restraints, i = j : square-well-parabolic (600)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (345)
       • Backbone-backbone: square-well-parabolic (106)
       • Backbone-side chain: square-well-parabolic (207)
       • Side chain-side chain: square-well-parabolic (32)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (195)
       • Backbone-backbone: square-well-parabolic (62)
       • Backbone-side chain: square-well-parabolic (76)
       • Side chain-side chain: square-well-parabolic (57)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (194)
   • Range of distance target values: 2.25, 3.9 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 85.7%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90--------
     MGHHHHHHSHMRDYICEYCARAFKSSHNLAVHRMIHTGEKPLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
                  |||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .............YICEYCARAFKSSHNLAVHRMIHTGE.PLQCEICGFTCRQKASLNWHMKKHDADSFYQFSCNICGKKFEKKDSVVAHKAKSHPEV
     

   • Total number of restraints: 126
     • Phi angle constraints: 65
     • Psi angle constraints: 61
   • Total number of restraints per polymer type: 126
     • Protein: 126
   • Weight of restraints: 1.0 (126)
     • Phi angle constraints: 1.0 (65)
     • Psi angle constraints: 1.0 (61)
   • Potential type of restraints: square-well-parabolic (126)
     • Phi angle constraints: square-well-parabolic (65)
     • Psi angle constraints: square-well-parabolic (61)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A