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--
MAKQDVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK
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MAKQDVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK

Chain assignments

Content subtype: combined_25856_2n8n.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 94.4%

     --------10--------20--------30--------40--------50--------60--------70--
     MAKQDVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK
         ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ....DVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK
     

   • Total number of assignments
     • ¹H chemical shifts: 308
     • ¹³C chemical shifts: 269
     • ¹⁵N chemical shifts: 65
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	448	308	68.8
         13C chemical shifts	338	269	79.6
         15N chemical shifts	78	65	83.3

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	146	138	94.5
         13C chemical shifts	144	136	94.4
         15N chemical shifts	69	65	94.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	302	170	56.3
         13C chemical shifts	194	133	68.6
         15N chemical shifts	9	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	35	70.0
         13C chemical shifts	50	38	76.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	0	0.0
         13C chemical shifts	25	0	0.0

   • Peptide bond of PRO
     • A:18:PRO, CB: 32.228 ppm, CG: 27.827 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:49:PRO, CB: 31.256 ppm, CG: 29.027 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:59:PRO, CB: 31.766 ppm, CG: 27.075 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:6:VAL, CG1: 19.804 ppm, CG2: 21.8 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.8%, trans 30.4%, gauche- 11.8%
       • Rotameric_state (coordinates): trans
     • A:7:ILE, CD1: 13.572 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.0%, gauche- 22.3%
       • Rotameric_state (coordinates): unspecified gauche+ 10.0%, trans 45.0%, gauche- 45.0%
     • A:9:LEU, CD1: 24.14 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 54.8%, trans 45.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:13:VAL, CG1: 22.144 ppm, CG2: 22.39 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.9%, trans 52.9%, gauche- 19.2%
       • Rotameric_state (coordinates): gauche+
     • A:17:LEU, CD1: 23.629 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 58.4%, trans 41.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:24:VAL, CG1: None ppm, CG2: 21.294 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.7%, trans 34.3%, gauche- 28.0%
       • Rotameric_state (coordinates): trans
     • A:32:ILE, CD1: 15.813 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:33:LEU, CD1: 24.203 ppm, CD2: 24.993 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.9%, trans 42.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:36:VAL, CG1: 21.654 ppm, CG2: 22.161 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.8%, trans 47.3%, gauche- 18.9%
       • Rotameric_state (coordinates): gauche-
     • A:40:ILE, CD1: 12.353 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 52.9%, gauche- 44.5%
       • Rotameric_state (coordinates): trans
     • A:45:ILE, CD1: 12.912 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 62.6%, gauche- 34.3%
       • Rotameric_state (coordinates): trans
     • A:47:ILE, CD1: 12.778 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 60.3%, gauche- 36.8%
       • Rotameric_state (coordinates): gauche-
     • A:48:LEU, CD1: 22.886 ppm, CD2: 23.044 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.6%, trans 48.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:53:VAL, CG1: 17.74 ppm, CG2: 22.312 ppm
       • Rotameric_state (pred. by CS): gauche+ 78.4%, trans 18.2%, gauche- 3.4%
       • Rotameric_state (coordinates): gauche-
     • A:55:VAL, CG1: 21.49 ppm, CG2: 22.315 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.4%, trans 48.1%, gauche- 16.6%
       • Rotameric_state (coordinates): gauche+
     • A:62:LEU, CD1: 23.226 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 61.2%, trans 38.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:67:ILE, CD1: 14.048 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.1%, trans 82.3%, gauche- 13.7%
       • Rotameric_state (coordinates): gauche+
   • 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 91.7%

     --------10--------20--------30--------40--------50--------60--------70--
     MAKQDVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK
         |||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||| 
     ....DVIELEGTVLDTLPNAMFKVELENGHEILAHVSG.IRMNYIRILPGDKVTVEMSPYDLTRGRITYRY 
     --------10--------20--------30--------40--------50--------60--------70- 
     

   • Total number of restraints: 1188
     • Intra-residue restraints, i = j : 210
     • Sequential restraints, | i - j | = 1 : 368
       • Backbone-backbone: 88
       • Backbone-side chain: 200
       • Side chain-side chain: 80
     • Medium range restraints, 1 < | i - j | < 5 : 140
       • Backbone-backbone: 11
       • Backbone-side chain: 47
       • Side chain-side chain: 82
     • Long range restraints, | i - j | >= 5 : 470
   • Weight of restraints: 1.0 (1188)
     • Intra-residue restraints, i = j : 1.0 (210)
     • Sequential restraints, | i - j | = 1 : 1.0 (368)
       • Backbone-backbone: 1.0 (88)
       • Backbone-side chain: 1.0 (200)
       • Side chain-side chain: 1.0 (80)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (140)
       • Backbone-backbone: 1.0 (11)
       • Backbone-side chain: 1.0 (47)
       • Side chain-side chain: 1.0 (82)
     • Long range restraints, | i - j | >= 5 : 1.0 (470)
   • Potential type of restraints: square-well-parabolic (1188)
     • Intra-residue restraints, i = j : square-well-parabolic (210)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (368)
       • Backbone-backbone: square-well-parabolic (88)
       • Backbone-side chain: square-well-parabolic (200)
       • Side chain-side chain: square-well-parabolic (80)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (140)
       • Backbone-backbone: square-well-parabolic (11)
       • Backbone-side chain: square-well-parabolic (47)
       • Side chain-side chain: square-well-parabolic (82)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (470)
   • Range of distance target values: 2.08, 3.65 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 93.1%

     --------10--------20--------30--------40--------50--------60--------70--
     MAKQDVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMNYIRILPGDKVTVEMSPYDLTRGRITYRYK
         ||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||
     ....DVIELEGTVLDTLPNAMFKVELENGHEILAHVSGKIRMN.IRILPGDKVTVEMSPYDLTRGRITYRYK
     

   • Total number of restraints: 114
     • Phi angle constraints: 56
     • Psi angle constraints: 58
   • Total number of restraints per polymer type: 114
     • Protein: 114
   • Weight of restraints: 1.0 (114)
     • Phi angle constraints: 1.0 (56)
     • Psi angle constraints: 1.0 (58)
   • Potential type of restraints: square-well-parabolic (114)
     • Phi angle constraints: square-well-parabolic (56)
     • Psi angle constraints: square-well-parabolic (58)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A