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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SRFELIVHQRX

Chain assignments

Content subtype: combined_30451_6d2h.nef

Assigned chemical shifts

1. Saveframe: assigned_chemical_shifts_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 100.0%

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   • Total number of assignments
     • ¹H chemical shifts: 43
     • ¹³C chemical shifts: 29
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	ARG	HH21	7.656
         8	HIS	HD1	7.349

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	72	40	55.6
         13C chemical shifts	51	29	56.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	18	90.0
         13C chemical shifts	20	10	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	52	22	42.3
         13C chemical shifts	31	19	61.3

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	5	83.3
         13C chemical shifts	6	4	66.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	3	42.9
         13C chemical shifts	7	0	0.0

   • Rotameric state of ILE , LEU, and VAL
     • A:5:LEU, CD1: 23.91 ppm, CD2: 24.69 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.8%, trans 42.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:7:VAL, CG1: 21.297 ppm, CG2: 22.008 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.3%, trans 43.3%, gauche- 18.4%
       • 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 11, Sequence coverage: 90.9%

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     SRFELIVHQR 
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   • Total number of restraints: 213
     • Intra-residue restraints, i = j : 135
     • Sequential restraints, | i - j | = 1 : 63
       • Backbone-backbone: 22
       • Backbone-side chain: 35
       • Side chain-side chain: 4
     • Medium range restraints, 1 < | i - j | < 5 : 15
       • Backbone-backbone: 6
       • Backbone-side chain: 9
   • Weight of restraints: 1.0 (213)
     • Intra-residue restraints, i = j : 1.0 (135)
     • Sequential restraints, | i - j | = 1 : 1.0 (63)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (35)
       • Side chain-side chain: 1.0 (4)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (15)
       • Backbone-backbone: 1.0 (6)
       • Backbone-side chain: 1.0 (9)
   • Potential type of restraints: square-well-parabolic (213)
     • Intra-residue restraints, i = j : square-well-parabolic (135)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (63)
       • Backbone-backbone: square-well-parabolic (22)
       • Backbone-side chain: square-well-parabolic (35)
       • Side chain-side chain: square-well-parabolic (4)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (15)
       • Backbone-backbone: square-well-parabolic (6)
       • Backbone-side chain: square-well-parabolic (9)
   • Range of distance target values: 2.3, 3.4 (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: 11, Sequence coverage: 90.9%

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   • Total number of restraints: 16
     • Phi angle constraints: 8
     • Psi angle constraints: 8
   • Total number of restraints per polymer type: 16
     • Protein: 16
   • Weight of restraints: 1.0 (16)
     • Phi angle constraints: 1.0 (8)
     • Psi angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (16)
     • Phi angle constraints: square-well-parabolic (8)
     • Psi angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A