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

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MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
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MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK

Chain assignments

Content subtype: combined_34011_5lbj.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%

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     MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
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     MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
     

   • Total number of assignments
     • ¹H chemical shifts: 179
     • ¹³C chemical shifts: 118
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         12	HIS	HD1	6.9
         33	LYS	HZ1	6.086
         33	LYS	HZ2	6.086
         33	LYS	HZ3	6.086

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	214	175	81.8
         13C chemical shifts	168	118	70.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	71	70	98.6
         13C chemical shifts	70	33	47.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	143	105	73.4
         13C chemical shifts	98	85	86.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	0	0.0
         13C chemical shifts	28	25	89.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	24	15	62.5
         13C chemical shifts	22	14	63.6

   • Peptide bond of PRO
     • A:17:PRO, CB: 30.498 ppm, CG: 27.625 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:12:HIS, CG: None ppm, CD2: 119.577 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 72.0%, tau-tautomer 27.0%, pi-tautomer 1.0%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:6:LEU, CD1: 22.823 ppm, CD2: 23.252 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.3%, trans 45.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:14:LEU, CD1: 22.042 ppm, CD2: 22.042 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:18:VAL, CG1: 19.821 ppm, CG2: 20.833 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.2%, trans 22.9%, gauche- 18.9%
       • Rotameric_state (coordinates): trans
     • A:19:ILE, CD1: 11.118 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 31.5%, gauche- 66.9%
       • Rotameric_state (coordinates): trans
     • A:23:LEU, CD1: 23.62 ppm, CD2: 23.651 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.3%, trans 49.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:28:VAL, CG1: 20.183 ppm, CG2: 21.607 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.3%, trans 31.5%, gauche- 15.2%
       • Rotameric_state (coordinates): trans
     • A:31:LEU, CD1: 24.414 ppm, CD2: 24.414 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.0%, trans 50.0%, 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

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: 35, Sequence coverage: 100.0%

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     MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
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     MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
     

   • Total number of restraints: 1081
     • Intra-residue restraints, i = j : 268
     • Sequential restraints, | i - j | = 1 : 298
       • Backbone-backbone: 57
       • Backbone-side chain: 174
       • Side chain-side chain: 67
     • Medium range restraints, 1 < | i - j | < 5 : 500
       • Backbone-backbone: 102
       • Backbone-side chain: 229
       • Side chain-side chain: 169
     • Long range restraints, | i - j | >= 5 : 15
   • Weight of restraints: 1.0 (1081)
     • Intra-residue restraints, i = j : 1.0 (268)
     • Sequential restraints, | i - j | = 1 : 1.0 (298)
       • Backbone-backbone: 1.0 (57)
       • Backbone-side chain: 1.0 (174)
       • Side chain-side chain: 1.0 (67)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (500)
       • Backbone-backbone: 1.0 (102)
       • Backbone-side chain: 1.0 (229)
       • Side chain-side chain: 1.0 (169)
     • Long range restraints, | i - j | >= 5 : 1.0 (15)
   • Potential type of restraints: square-well-parabolic (1081)
     • Intra-residue restraints, i = j : square-well-parabolic (268)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (298)
       • Backbone-backbone: square-well-parabolic (57)
       • Backbone-side chain: square-well-parabolic (174)
       • Side chain-side chain: square-well-parabolic (67)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (500)
       • Backbone-backbone: square-well-parabolic (102)
       • Backbone-side chain: square-well-parabolic (229)
       • Side chain-side chain: square-well-parabolic (169)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (15)
   • Range of distance target values: 1.2, 2.75 (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_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 91.4%

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     MTFAELGMAFWHDLAAPVIAGILASMIVNWLNKRK
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     .TFAELGMAFWHDLAAPVIAGILASMIVNWLNK  
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   • Total number of restraints: 55
     • Phi angle constraints: 28
     • Psi angle constraints: 27
   • Total number of restraints per polymer type: 55
     • Protein: 55
   • Weight of restraints: 1.0 (55)
     • Phi angle constraints: 1.0 (28)
     • Psi angle constraints: 1.0 (27)
   • Potential type of restraints: square-well-parabolic (55)
     • Phi angle constraints: square-well-parabolic (28)
     • Psi angle constraints: square-well-parabolic (27)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A