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

-0--------10--------20--------30--------40
GSMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
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GSMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
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Chain assignments

Content subtype: combined_25913_2n9o.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 100.0%

     -0--------10--------20--------30--------40
     GSMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
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     GSMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
     

   • Total number of assignments
     • ¹H chemical shifts: 227
     • ¹³C chemical shifts: 183
     • ¹⁵N chemical shifts: 38
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	245	227	92.7
         13C chemical shifts	187	183	97.9
         15N chemical shifts	40	38	95.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	82	79	96.3
         13C chemical shifts	84	82	97.6
         15N chemical shifts	37	35	94.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	163	148	90.8
         13C chemical shifts	103	101	98.1
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	17	100.0
         13C chemical shifts	17	17	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	20	90.9
         13C chemical shifts	22	20	90.9

   • Redox state of CYS
     • A:13:CYS, CA: 58.328 ppm, CB: 31.22 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:15:CYS, CA: 61.704 ppm, CB: 28.341 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:16:CYS, CA: None ppm, CB: 30.961 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:29:CYS, CA: 56.402 ppm, CB: 32.214 ppm
       • Redox_state (pred. by CS): oxidized 29.6%, reduced 70.4%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:32:CYS, CA: 58.71 ppm, CB: 33.23 ppm
       • Redox_state (pred. by CS): oxidized 37.1%, reduced 62.9%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:6:PRO, CB: 32.187 ppm, CG: 26.988 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:8:PRO, CB: 32.377 ppm, CG: 27.34 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:22:PRO, CB: 32.014 ppm, CG: 26.619 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:25:PRO, CB: 34.676 ppm, CG: 24.257 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): trans
     • A:30:PRO, CB: 32.344 ppm, CG: 26.814 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:7:HIS, CG: None ppm, CD2: 120.387 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 84.3%, tau-tautomer 13.3%, pi-tautomer 2.4%
       • Tautomeric_state (coordinates): biprotonated
     • A:14:HIS, CG: None ppm, CD2: 118.927 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 52.7%, tau-tautomer 46.8%, pi-tautomer 0.5%
       • Tautomeric_state (coordinates): biprotonated
   • Rotameric state of ILE , LEU, and VAL
     • A:18:VAL, CG1: 19.358 ppm, CG2: 21.607 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.7%, trans 25.6%, gauche- 10.7%
       • Rotameric_state (coordinates): gauche-
     • A:20:ILE, CD1: 15.356 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:21:VAL, CG1: 20.942 ppm, CG2: 20.969 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.2%, trans 30.0%, gauche- 26.9%
       • Rotameric_state (coordinates): gauche+
     • A:24:LEU, CD1: 22.518 ppm, CD2: 24.75 ppm
       • Rotameric_state (pred. by CS): gauche+ 72.3%, trans 27.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:28:ILE, CD1: 12.595 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 57.1%, gauche- 40.1%
       • Rotameric_state (coordinates): trans
     • A:37:ILE, CD1: 14.266 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.2%, trans 86.0%, gauche- 9.7%
       • Rotameric_state (coordinates): trans
     • A:40:LEU, CD1: 23.041 ppm, CD2: 25.732 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.9%, trans 23.1%, 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: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 97.6%

     -0--------10--------20--------30--------40
     GSMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
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     .SMAEASPHPGRYFCHCCSVEIVPRLPDYICPRCESGFIEEL
     

   • Total number of restraints: 851
     • Intra-residue restraints, i = j : 345
     • Sequential restraints, | i - j | = 1 : 131
       • Backbone-backbone: 46
       • Backbone-side chain: 76
       • Side chain-side chain: 9
     • Medium range restraints, 1 < | i - j | < 5 : 74
       • Backbone-backbone: 10
       • Backbone-side chain: 34
       • Side chain-side chain: 30
     • Long range restraints, | i - j | >= 5 : 301
   • Weight of restraints: 1.0 (851)
     • Intra-residue restraints, i = j : 1.0 (345)
     • Sequential restraints, | i - j | = 1 : 1.0 (131)
       • Backbone-backbone: 1.0 (46)
       • Backbone-side chain: 1.0 (76)
       • Side chain-side chain: 1.0 (9)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (74)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (34)
       • Side chain-side chain: 1.0 (30)
     • Long range restraints, | i - j | >= 5 : 1.0 (301)
   • Potential type of restraints: square-well-parabolic (851)
     • Intra-residue restraints, i = j : square-well-parabolic (345)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (131)
       • Backbone-backbone: square-well-parabolic (46)
       • Backbone-side chain: square-well-parabolic (76)
       • Side chain-side chain: square-well-parabolic (9)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (74)
       • Backbone-backbone: square-well-parabolic (10)
       • Backbone-side chain: square-well-parabolic (34)
       • Side chain-side chain: square-well-parabolic (30)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (301)
   • Range of distance target values: 1.42, 4.65 (Å)
   • Histogram of 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