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---------
GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
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GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD

Chain assignments

Content subtype: combined_19201_2m7q.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60---------
     GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
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     GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
     

   • Total number of assignments
     • ¹H chemical shifts: 424
     • ¹³C chemical shifts: 295
     • ¹⁵N chemical shifts: 72
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         59	THR	HG1	1.26989

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	447	423	94.6
         13C chemical shifts	329	295	89.7
         15N chemical shifts	73	72	98.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	132	131	99.2
         13C chemical shifts	138	130	94.2
         15N chemical shifts	62	61	98.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	315	292	92.7
         13C chemical shifts	191	165	86.4
         15N chemical shifts	11	11	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	22	22	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	36	64.3
         13C chemical shifts	55	30	54.5
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:10:CYS, CA: 57.95957 ppm, CB: 30.73087 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:13:CYS, CA: 58.54145 ppm, CB: 30.88905 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:37:CYS, CA: 57.45979 ppm, CB: 30.63815 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:40:CYS, CA: 58.57031 ppm, CB: 31.70077 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 32.29896 ppm, CG: 27.14257 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:11:PRO, CB: 32.321 ppm, CG: 27.24263 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:18:PRO, CB: 31.06528 ppm, CG: 27.53533 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:19:PRO, CB: 31.83011 ppm, CG: 27.66427 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:38:PRO, CB: 32.31528 ppm, CG: 27.22038 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:45:PRO, CB: 30.88881 ppm, CG: 27.43347 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:46:PRO, CB: 31.89022 ppm, CG: 27.54116 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:3:HIS, CG: None ppm, CD2: 120.12844 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 81.6%, tau-tautomer 16.6%, pi-tautomer 1.8%
       • Tautomeric_state (coordinates): pi-tautomer
     • A:7:HIS, CG: None ppm, CD2: 120.27575 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 83.3%, tau-tautomer 14.6%, pi-tautomer 2.1%
       • Tautomeric_state (coordinates): pi-tautomer
     • A:29:HIS, CG: None ppm, CD2: 128.34473 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): pi-tautomer
       • Tautomeric_state (coordinates): pi-tautomer
     • A:56:HIS, CG: None ppm, CD2: 127.75251 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:6:VAL, CG1: 19.93253 ppm, CG2: 21.16445 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.9%, trans 26.1%, gauche- 17.0%
       • Rotameric_state (coordinates): unspecified gauche+ 50.0%, trans 50.0%, gauche- 0.0%
     • A:12:LEU, CD1: 23.04902 ppm, CD2: 26.04453 ppm
       • Rotameric_state (pred. by CS): gauche+ 80.0%, trans 20.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:15:LEU, CD1: 23.69598 ppm, CD2: 24.47389 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.8%, trans 42.2%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:30:VAL, CG1: 21.74307 ppm, CG2: 22.42421 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.2%, trans 51.0%, gauche- 16.9%
       • Rotameric_state (coordinates): trans
     • A:36:VAL, CG1: 21.01248 ppm, CG2: 21.01248 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.3%, trans 30.7%, gauche- 27.0%
       • Rotameric_state (coordinates): gauche+
     • A:52:VAL, CG1: 22.49934 ppm, CG2: 22.54993 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.1%, trans 56.6%, gauche- 19.3%
       • Rotameric_state (coordinates): trans
     • A:57:VAL, CG1: 21.81885 ppm, CG2: 22.24847 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.7%, trans 49.3%, gauche- 18.9%
       • Rotameric_state (coordinates): trans
     • A:65:VAL, CG1: 20.43507 ppm, CG2: 21.14591 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.2%, trans 29.0%, gauche- 20.8%
       • Rotameric_state (coordinates): gauche-
     • A:66:LEU, CD1: 23.41313 ppm, CD2: 25.05238 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.4%, trans 33.6%, 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: CNS/XPLOR_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60---------
     GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
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     GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
     

   • Total number of restraints: 1350
     • Intra-residue restraints, i = j : 385
     • Sequential restraints, | i - j | = 1 : 433
       • Backbone-backbone: 99
       • Backbone-side chain: 290
       • Side chain-side chain: 44
     • Medium range restraints, 1 < | i - j | < 5 : 320
       • Backbone-backbone: 89
       • Backbone-side chain: 130
       • Side chain-side chain: 101
     • Long range restraints, | i - j | >= 5 : 212
   • Weight of restraints: 1.0 (1350)
     • Intra-residue restraints, i = j : 1.0 (385)
     • Sequential restraints, | i - j | = 1 : 1.0 (433)
       • Backbone-backbone: 1.0 (99)
       • Backbone-side chain: 1.0 (290)
       • Side chain-side chain: 1.0 (44)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (320)
       • Backbone-backbone: 1.0 (89)
       • Backbone-side chain: 1.0 (130)
       • Side chain-side chain: 1.0 (101)
     • Long range restraints, | i - j | >= 5 : 1.0 (212)
   • Potential type of restraints: square-well-parabolic (1350)
     • Intra-residue restraints, i = j : square-well-parabolic (385)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (433)
       • Backbone-backbone: square-well-parabolic (99)
       • Backbone-side chain: square-well-parabolic (290)
       • Side chain-side chain: square-well-parabolic (44)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (320)
       • Backbone-backbone: square-well-parabolic (89)
       • Backbone-side chain: square-well-parabolic (130)
       • Side chain-side chain: square-well-parabolic (101)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (212)
   • Range of distance target values: 2.23, 3.74 (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: 69, Sequence coverage: 79.7%

     --------10--------20--------30--------40--------50--------60---------
     GPHMDVHKKCPLCELMFPPNYDQSKFEEHVESHWKVCPMCSEQFPPDYDQQVFERHVQTHFDQNVLNFD
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     ......HKKCPLC.LMFPPNYDQSKFEEHVESHWKVCPMC.EQFPPDYDQQVFERHVQTHFDQ      
     --------10--------20--------30--------40--------50--------60---      
     

   • Total number of restraints: 80
     • Phi angle constraints: 40
     • Psi angle constraints: 40
   • Total number of restraints per polymer type: 80
     • Protein: 80
   • Weight of restraints: 1.0 (80)
     • Phi angle constraints: 1.0 (40)
     • Psi angle constraints: 1.0 (40)
   • Potential type of restraints: square-well-parabolic (80)
     • Phi angle constraints: square-well-parabolic (40)
     • Psi angle constraints: square-well-parabolic (40)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A