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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TNRRKSGKYKKVEIKELGELRKEPSL
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TNRRKSGKYKKVEIKELGELRKEPSL
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Chain assignments

Content subtype: combined_25274_2mvl.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 26, Sequence coverage: 96.2%

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     TNRRKSGKYKKVEIKELGELRKEPSL
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     TNRRKSGKYKKVEIKE.GELRKEPSL
     

   • Total number of assignments
     • ¹H chemical shifts: 168
     • ¹³C chemical shifts: 74
     • ¹⁵N chemical shifts: 21
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	183	168	91.8
         13C chemical shifts	125	74	59.2
         15N chemical shifts	29	21	72.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	53	47	88.7
         13C chemical shifts	52	16	30.8
         15N chemical shifts	25	20	80.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	130	121	93.1
         13C chemical shifts	73	58	79.5
         15N chemical shifts	4	1	25.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	9	81.8
         13C chemical shifts	11	9	81.8

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	4	100.0

   • Peptide bond of PRO
     • A:321:PRO, CB: 31.076 ppm, CG: 26.404 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:309:VAL, CG1: 20.065 ppm, CG2: 20.766 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.8%, trans 23.7%, gauche- 21.5%
       • Rotameric_state (coordinates): trans
     • A:311:ILE, CD1: 11.646 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.6%, gauche- 57.3%
       • Rotameric_state (coordinates): gauche-
     • A:317:LEU, CD1: 22.226 ppm, CD2: 23.786 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.6%, trans 34.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:323:LEU, CD1: 22.202 ppm, CD2: 23.762 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.6%, trans 34.4%, 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 26, Sequence coverage: 88.5%

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     TNRRKSGKYKKVEIKELGELRKEPSL
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     .NRRKSGKYKKVEIKE..ELRKEPSL
     

   • Total number of restraints: 230
     • Intra-residue restraints, i = j : 156
     • Sequential restraints, | i - j | = 1 : 56
       • Backbone-backbone: 10
       • Backbone-side chain: 36
       • Side chain-side chain: 10
     • Medium range restraints, 1 < | i - j | < 5 : 18
       • Backbone-backbone: 5
       • Backbone-side chain: 10
       • Side chain-side chain: 3
   • Weight of restraints: 1.0 (230)
     • Intra-residue restraints, i = j : 1.0 (156)
     • Sequential restraints, | i - j | = 1 : 1.0 (56)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (36)
       • Side chain-side chain: 1.0 (10)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (18)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (10)
       • Side chain-side chain: 1.0 (3)
   • Potential type of restraints: upper-bound-parabolic (230)
     • Intra-residue restraints, i = j : upper-bound-parabolic (156)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (56)
       • Backbone-backbone: upper-bound-parabolic (10)
       • Backbone-side chain: upper-bound-parabolic (36)
       • Side chain-side chain: upper-bound-parabolic (10)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (18)
       • Backbone-backbone: upper-bound-parabolic (5)
       • Backbone-side chain: upper-bound-parabolic (10)
       • Side chain-side chain: upper-bound-parabolic (3)
   • Range of distance target values: 1.56, 5.5 (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