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

--300-----310-------320---
TNRRKXGKYKKVEIKELGELRKEPSL
||||||||||||||||||||||||||
TNRRKXGKYKKVEIKELGELRKEPSL
--------10--------20------

Chain assignments

Content subtype: combined_19342_2mae.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%
   • Total number of assignments
     • ¹H chemical shifts: 175
     • ¹³C chemical shifts: 79
     • ¹⁵N chemical shifts: 25
   • Completeness of assignments
   • Peptide bond of PRO
     • A:321:PRO, CB: 37.046 ppm, CG: 27.309 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
   • Rotameric state of ILE , LEU, and VAL
     • A:309:VAL, CG1: 23.615 ppm, CG2: 24.788 ppm
       • Rotameric_state (pred. by CS): gauche+ 10.5%, trans 83.5%, gauche- 6.0%
       • Rotameric_state (coordinates): trans
     • A:311:ILE, CD1: 15.241 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:314:LEU, CD1: 25.717 ppm, CD2: 25.51 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.9%, trans 52.1%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:317:LEU, CD1: 27.45 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 31.8%, trans 68.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:323:LEU, CD1: 27.17 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 33.6%, trans 66.4%, 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

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 26, Sequence coverage: 96.2%

     --300-----310-------320---
     TNRRKXGKYKKVEIKELGELRKEPSL
     ||||| ||||||||||||||||||||
     TNRRK.GKYKKVEIKELGELRKEPSL
     

   • Total number of restraints: 332
     • Intra-residue restraints, i = j : 190
     • Sequential restraints, | i - j | = 1 : 96
       • Backbone-backbone: 15
       • Backbone-side chain: 62
       • Side chain-side chain: 19
     • Medium range restraints, 1 < | i - j | < 5 : 33
       • Backbone-backbone: 9
       • Backbone-side chain: 13
       • Side chain-side chain: 11
     • Long range restraints, | i - j | >= 5 : 13
   • Weight of restraints: 1.0 (332)
     • Intra-residue restraints, i = j : 1.0 (190)
     • Sequential restraints, | i - j | = 1 : 1.0 (96)
       • Backbone-backbone: 1.0 (15)
       • Backbone-side chain: 1.0 (62)
       • Side chain-side chain: 1.0 (19)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (33)
       • Backbone-backbone: 1.0 (9)
       • Backbone-side chain: 1.0 (13)
       • Side chain-side chain: 1.0 (11)
     • Long range restraints, | i - j | >= 5 : 1.0 (13)
   • Potential type of restraints: square-well-parabolic (332)
     • Intra-residue restraints, i = j : square-well-parabolic (190)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (96)
       • Backbone-backbone: square-well-parabolic (15)
       • Backbone-side chain: square-well-parabolic (62)
       • Side chain-side chain: square-well-parabolic (19)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (33)
       • Backbone-backbone: square-well-parabolic (9)
       • Backbone-side chain: square-well-parabolic (13)
       • Side chain-side chain: square-well-parabolic (11)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (13)
   • Range of distance target values: 1.36, 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: 26, Sequence coverage: 96.2%

     --300-----310-------320---
     TNRRKXGKYKKVEIKELGELRKEPSL
     ||||| ||||||||||||||||||||
     TNRRK.GKYKKVEIKELGELRKEPSL
     

   • Total number of restraints: 40
     • Phi angle constraints: 20
     • Psi angle constraints: 20
   • Total number of restraints per polymer type: 40
     • Protein: 40
   • Weight of restraints: 1.0 (40)
     • Phi angle constraints: 1.0 (20)
     • Psi angle constraints: 1.0 (20)
   • Potential type of restraints: square-well-parabolic (40)
     • Phi angle constraints: square-well-parabolic (20)
     • Psi angle constraints: square-well-parabolic (20)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A