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

--310-----320-------
KFPRAMPIWARPDYNPPLLE
||||||||||||||||||||
KFPRAMPIWARPDYNPPLLE
--------10--------20

Chain assignments

Content subtype: combined_19059_2m5l.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 20, Sequence coverage: 100.0%

     --310-----320-------
     KFPRAMPIWARPDYNPPLLE
     ||||||||||||||||||||
     KFPRAMPIWARPDYNPPLLE
     

   • Total number of assignments
     • ¹H chemical shifts: 131
     • ¹³C chemical shifts: 81
     • ¹⁵N chemical shifts: 14
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	140	131	93.6
         13C chemical shifts	103	81	78.6
         15N chemical shifts	19	14	73.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	35	34	97.1
         13C chemical shifts	40	34	85.0
         15N chemical shifts	15	14	93.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	105	97	92.4
         13C chemical shifts	63	47	74.6
         15N chemical shifts	4	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	9	9	100.0
         13C chemical shifts	9	9	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	10	66.7
         13C chemical shifts	14	0	0.0
         15N chemical shifts	1	0	0.0

   • Peptide bond of PRO
     • A:310:PRO, CB: 32.13 ppm, CG: 27.43 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:314:PRO, CB: 31.71 ppm, CG: 27.41 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:319:PRO, CB: 31.88 ppm, CG: 27.28 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:323:PRO, CB: 30.93 ppm, CG: 27.2 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:324:PRO, CB: 31.99 ppm, CG: 27.38 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:315:ILE, CD1: 13.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 67.6%, gauche- 29.1%
       • Rotameric_state (coordinates): gauche-
     • A:325:LEU, CD1: 23.71 ppm, CD2: 24.88 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.7%, trans 38.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:326:LEU, CD1: 23.43 ppm, CD2: 24.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.7%, trans 35.3%, 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: 20, Sequence coverage: 95.0%

     --310-----320-------
     KFPRAMPIWARPDYNPPLLE
      |||||||||||||||||||
     .FPRAMPIWARPDYNPPLLE
     

   • Total number of restraints: 140
     • Sequential restraints, | i - j | = 1 : 97
       • Backbone-backbone: 18
       • Backbone-side chain: 65
       • Side chain-side chain: 14
     • Medium range restraints, 1 < | i - j | < 5 : 37
       • Backbone-backbone: 3
       • Backbone-side chain: 7
       • Side chain-side chain: 27
     • Long range restraints, | i - j | >= 5 : 6
   • Weight of restraints: 1.0 (140)
     • Sequential restraints, | i - j | = 1 : 1.0 (97)
       • Backbone-backbone: 1.0 (18)
       • Backbone-side chain: 1.0 (65)
       • Side chain-side chain: 1.0 (14)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (37)
       • Backbone-backbone: 1.0 (3)
       • Backbone-side chain: 1.0 (7)
       • Side chain-side chain: 1.0 (27)
     • Long range restraints, | i - j | >= 5 : 1.0 (6)
   • Potential type of restraints: square-well-parabolic (140)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (97)
       • Backbone-backbone: square-well-parabolic (18)
       • Backbone-side chain: square-well-parabolic (65)
       • Side chain-side chain: square-well-parabolic (14)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (37)
       • Backbone-backbone: square-well-parabolic (3)
       • Backbone-side chain: square-well-parabolic (7)
       • Side chain-side chain: square-well-parabolic (27)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (6)
   • Range of distance target values: 2.45, 5.15 (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: 20, Sequence coverage: 65.0%

     --310-----320-------
     KFPRAMPIWARPDYNPPLLE
          |||||||||||||  
     .....MPIWARPDYNPPL  
     --310-----320-----  
     

   • Total number of restraints: 20
     • Phi angle constraints: 10
     • Psi angle constraints: 10
   • Total number of restraints per polymer type: 20
     • Protein: 20
   • Weight of restraints: 1.0 (20)
     • Phi angle constraints: 1.0 (10)
     • Psi angle constraints: 1.0 (10)
   • Potential type of restraints: square-well-parabolic (20)
     • Phi angle constraints: square-well-parabolic (10)
     • Psi angle constraints: square-well-parabolic (10)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A