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

-------60--------70-------
XMTRSAFANLPLWKQQNLKKEKGLFX
||||||||||||||||||||||||||
XMTRSAFANLPLWKQQNLKKEKGLFX
--------10--------20------

Chain assignments

Content subtype: combined_19911_4cz3.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 26, Sequence coverage: 92.3%

     -------60--------70-------
     XMTRSAFANLPLWKQQNLKKEKGLFX
     |||||||||||||||||| |||||| 
     XMTRSAFANLPLWKQQNL.KEKGLF 
     -------60--------70------ 
     

   • Total number of assignments
     • ¹H chemical shifts: 125
     • ¹³C chemical shifts: 73
     • ¹⁵N chemical shifts: 18
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	174	126	72.4
         13C chemical shifts	122	72	59.0
         15N chemical shifts	30	18	60.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	42	85.7
         13C chemical shifts	48	23	47.9
         15N chemical shifts	24	17	70.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	125	84	67.2
         13C chemical shifts	74	49	66.2
         15N chemical shifts	6	1	16.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	13	12	92.3

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	1	6.2
         13C chemical shifts	15	0	0.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • A:62:PRO, CB: 32.007 ppm, CG: 27.695 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:61:LEU, CD1: 23.397 ppm, CD2: 25.561 ppm
       • Rotameric_state (pred. by CS): gauche+ 71.6%, trans 28.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:63:LEU, CD1: 24.013 ppm, CD2: 24.517 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.0%, trans 45.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:69:LEU, CD1: 23.373 ppm, CD2: 25.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.3%, trans 30.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:75:LEU, CD1: 23.534 ppm, CD2: 24.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.7%, trans 36.3%, 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

Covalent bonds

1. Saveframe: assembly
   • Status: OK

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: 26, Sequence coverage: 88.5%

     -------60--------70-------
     XMTRSAFANLPLWKQQNLKKEKGLFX
      ||||||||||||||||| |||||| 
     .MTRSAFANLPLWKQQNL.KEKGLF 
     -------60--------70------ 
     

   • Total number of restraints: 329
     • Intra-residue restraints, i = j : 117
     • Sequential restraints, | i - j | = 1 : 102
       • Backbone-backbone: 20
       • Backbone-side chain: 50
       • Side chain-side chain: 32
     • Medium range restraints, 1 < | i - j | < 5 : 84
       • Backbone-backbone: 8
       • Backbone-side chain: 29
       • Side chain-side chain: 47
     • Long range restraints, | i - j | >= 5 : 26
   • Weight of restraints: 1.0 (329)
     • Intra-residue restraints, i = j : 1.0 (117)
     • Sequential restraints, | i - j | = 1 : 1.0 (102)
       • Backbone-backbone: 1.0 (20)
       • Backbone-side chain: 1.0 (50)
       • Side chain-side chain: 1.0 (32)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (84)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (29)
       • Side chain-side chain: 1.0 (47)
     • Long range restraints, | i - j | >= 5 : 1.0 (26)
   • Potential type of restraints: square-well-parabolic (329)
     • Intra-residue restraints, i = j : square-well-parabolic (117)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (102)
       • Backbone-backbone: square-well-parabolic (20)
       • Backbone-side chain: square-well-parabolic (50)
       • Side chain-side chain: square-well-parabolic (32)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (84)
       • Backbone-backbone: square-well-parabolic (8)
       • Backbone-side chain: square-well-parabolic (29)
       • Side chain-side chain: square-well-parabolic (47)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (26)
   • Range of distance target values: 0.78, 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