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--
GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF
||||||||||||||||||||||||||||||||||||||||||
GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF

Chain assignments

Content subtype: combined_18463_2lt8.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: 97.6%

     --------10--------20--------30--------40--
     GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF
     |||||||||||||||||| |||||||||||||||||||||||
     GFGCPGDAYQCSEHCRAL.GGRTGGYCAGPWYLGHPTCTCSF
     

   • Total number of assignments
     • ¹H chemical shifts: 192
     • ¹³C chemical shifts: 91
     • ¹⁵N chemical shifts: 6
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	218	192	88.1
         13C chemical shifts	168	91	54.2
         15N chemical shifts	43	6	14.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	91	86	94.5
         13C chemical shifts	84	28	33.3
         15N chemical shifts	39	2	5.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	127	106	83.5
         13C chemical shifts	84	63	75.0
         15N chemical shifts	4	4	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	10	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	32	17	53.1
         13C chemical shifts	31	14	45.2
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:4:CYS, CA: None ppm, CB: 37.787 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:11:CYS, CA: 58.558 ppm, CB: 35.874 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:15:CYS, CA: 59.908 ppm, CB: 39.359 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:27:CYS, CA: 52.852 ppm, CB: 37.3 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:38:CYS, CA: 57.05 ppm, CB: 34.921 ppm
       • Redox_state (pred. by CS): oxidized 95.8%, reduced 4.2%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:40:CYS, CA: 52.065 ppm, CB: 35.086 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:5:PRO, CB: 35.383 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 99.8%, trans 0.2%
       • Peptide_bond (coordinates): cis
     • A:30:PRO, CB: 31.84 ppm, CG: 27.659 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:14:HIS, CG: None ppm, CD2: 118.805 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 48.2%, tau-tautomer 51.3%, pi-tautomer 0.4%
       • Tautomeric_state (coordinates): pi-tautomer
     • A:35:HIS, CG: None ppm, CD2: 120.248 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 83.0%, tau-tautomer 15.0%, pi-tautomer 2.1%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:18:LEU, CD1: 21.989 ppm, CD2: 24.983 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.9%, trans 20.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:33:LEU, CD1: 21.934 ppm, CD2: 25.266 ppm
       • Rotameric_state (pred. by CS): gauche+ 83.3%, trans 16.7%, 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: 100.0%

     --------10--------20--------30--------40--
     GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF
     ||||||||||||||||||||||||||||||||||||||||||
     GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF
     

   • Total number of restraints: 508
     • Intra-residue restraints, i = j : 184
     • Sequential restraints, | i - j | = 1 : 131
       • Backbone-backbone: 45
       • Backbone-side chain: 76
       • Side chain-side chain: 10
     • Medium range restraints, 1 < | i - j | < 5 : 67
       • Backbone-backbone: 14
       • Backbone-side chain: 17
       • Side chain-side chain: 36
     • Long range restraints, | i - j | >= 5 : 126
   • Weight of restraints: 1.0 (508)
     • Intra-residue restraints, i = j : 1.0 (184)
     • Sequential restraints, | i - j | = 1 : 1.0 (131)
       • Backbone-backbone: 1.0 (45)
       • Backbone-side chain: 1.0 (76)
       • Side chain-side chain: 1.0 (10)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (67)
       • Backbone-backbone: 1.0 (14)
       • Backbone-side chain: 1.0 (17)
       • Side chain-side chain: 1.0 (36)
     • Long range restraints, | i - j | >= 5 : 1.0 (126)
   • Potential type of restraints: square-well-parabolic (508)
     • Intra-residue restraints, i = j : square-well-parabolic (184)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (131)
       • Backbone-backbone: square-well-parabolic (45)
       • Backbone-side chain: square-well-parabolic (76)
       • Side chain-side chain: square-well-parabolic (10)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (67)
       • Backbone-backbone: square-well-parabolic (14)
       • Backbone-side chain: square-well-parabolic (17)
       • Side chain-side chain: square-well-parabolic (36)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (126)
   • Range of distance target values: 1.55, 4.83 (Å)
   • Histogram of 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: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 66.7%

     --------10--------20--------30--------40--
     GFGCPGDAYQCSEHCRALGGGRTGGYCAGPWYLGHPTCTCSF
         |||||||||||||||      ||| |||   |||||||
     ....PGDAYQCSEHCRALG......YCA.PWY...PTCTCSF
     

   • Total number of restraints: 34
     • Psi angle constraints: 18
     • Phi angle constraints: 16
   • Total number of restraints per polymer type: 34
     • Protein: 34
   • Weight of restraints: 1.0 (34)
     • Psi angle constraints: 1.0 (18)
     • Phi angle constraints: 1.0 (16)
   • Potential type of restraints: square-well-parabolic (34)
     • Psi angle constraints: square-well-parabolic (18)
     • Phi angle constraints: square-well-parabolic (16)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A