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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DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR
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DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR

Chain assignments

Content subtype: combined_18768_2lzp.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 31, Sequence coverage: 100.0%

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     DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR
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     DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR
     

   • Total number of assignments
     • ¹H chemical shifts: 176
     • ¹³C chemical shifts: 102
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	185	176	95.1
         13C chemical shifts	151	102	67.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	62	61	98.4
         13C chemical shifts	62	31	50.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	123	115	93.5
         13C chemical shifts	89	71	79.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	27	27	100.0
         13C chemical shifts	27	27	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	10	58.8
         13C chemical shifts	17	0	0.0

   • Peptide bond of PRO
     • A:11:PRO, CB: 31.419 ppm, CG: 27.742 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:12:PRO, CB: 31.651 ppm, CG: 27.734 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:30:PRO, CB: 31.84 ppm, CG: 27.571 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:4:ILE, CD1: 12.565 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.6%, gauche- 40.6%
       • Rotameric_state (coordinates): trans
     • A:5:ILE, CD1: 12.557 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.4%, gauche- 40.8%
       • Rotameric_state (coordinates): trans
     • A:8:LEU, CD1: 23.401 ppm, CD2: 24.607 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.1%, trans 37.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:10:ILE, CD1: 12.448 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.7%, trans 54.5%, gauche- 42.8%
       • Rotameric_state (coordinates): trans
     • A:13:VAL, CG1: 20.465 ppm, CG2: 22.37 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.8%, trans 40.8%, gauche- 11.4%
       • Rotameric_state (coordinates): trans
     • A:14:VAL, CG1: 21.029 ppm, CG2: 21.317 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.3%, trans 34.1%, gauche- 23.6%
       • Rotameric_state (coordinates): trans
     • A:16:LEU, CD1: 23.326 ppm, CD2: 24.256 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.3%, trans 40.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:17:VAL, CG1: 20.806 ppm, CG2: 22.322 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.7%, trans 43.1%, gauche- 13.2%
       • Rotameric_state (coordinates): trans
     • A:18:VAL, CG1: 20.768 ppm, CG2: 22.475 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.6%, trans 44.4%, gauche- 12.0%
       • Rotameric_state (coordinates): trans
     • A:28:LEU, CD1: 22.885 ppm, CD2: 24.821 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.4%, trans 30.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:29:LEU, CD1: 22.819 ppm, CD2: 24.97 ppm
       • Rotameric_state (pred. by CS): gauche+ 71.5%, trans 28.5%, 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

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: 31, Sequence coverage: 100.0%

     --------10--------20--------30-
     DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR
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     DTEIIGGLTIPPVVALVVMSRFGFFAHLLPR
     

   • Total number of restraints: 162
     • Sequential restraints, | i - j | = 1 : 101
       • Backbone-backbone: 47
       • Backbone-side chain: 45
       • Side chain-side chain: 9
     • Medium range restraints, 1 < | i - j | < 5 : 61
       • Backbone-backbone: 35
       • Backbone-side chain: 21
       • Side chain-side chain: 5
   • Weight of restraints: 1.0 (162)
     • Sequential restraints, | i - j | = 1 : 1.0 (101)
       • Backbone-backbone: 1.0 (47)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (9)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (61)
       • Backbone-backbone: 1.0 (35)
       • Backbone-side chain: 1.0 (21)
       • Side chain-side chain: 1.0 (5)
   • Potential type of restraints: square-well-parabolic (162)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (101)
       • Backbone-backbone: square-well-parabolic (47)
       • Backbone-side chain: square-well-parabolic (45)
       • Side chain-side chain: square-well-parabolic (9)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (61)
       • Backbone-backbone: square-well-parabolic (35)
       • Backbone-side chain: square-well-parabolic (21)
       • Side chain-side chain: square-well-parabolic (5)
   • Range of distance target values: 2.45, 5.35 (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