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

0--------10--------20-
XLGLLSYGAGVASLPLLNVIAX
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XLGLLSYGAGVASLPLLNVIAX
--------10--------20--

Chain assignments

Content subtype: combined_19902_2mns.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: OK
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 90.9%

     0--------10--------20-
     XLGLLSYGAGVASLPLLNVIAX
      |||||||||||||||||||| 
     .LGLLSYGAGVASLPLLNVIA 
     0--------10--------20 
     

   • Total number of assignments
     • ¹H chemical shifts: 104
     • ¹³C chemical shifts: 39
     • ¹⁵N chemical shifts: 20
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	110	104	94.5
         13C chemical shifts	90	39	43.3
         15N chemical shifts	21	20	95.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	43	42	97.7
         13C chemical shifts	40	20	50.0
         15N chemical shifts	20	19	95.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	67	62	92.5
         13C chemical shifts	50	19	38.0
         15N chemical shifts	1	1	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	21	95.5
         13C chemical shifts	22	3	13.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	4	4	100.0
         13C chemical shifts	4	0	0.0

   • Peptide bond of PRO
     • A:14:PRO, CB: 28.5 ppm, CG: 25.2 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (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: 22, Sequence coverage: 90.9%

     0--------10--------20-
     XLGLLSYGAGVASLPLLNVIAX
      |||||||||||||||||||| 
     .LGLLSYGAGVASLPLLNVIA 
     0--------10--------20 
     

   • Total number of restraints: 1359
     • Intra-residue restraints, i = j : 589
     • Sequential restraints, | i - j | = 1 : 456
       • Backbone-backbone: 89
       • Backbone-side chain: 219
       • Side chain-side chain: 148
     • Medium range restraints, 1 < | i - j | < 5 : 306
       • Backbone-backbone: 41
       • Backbone-side chain: 132
       • Side chain-side chain: 133
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (1359)
     • Intra-residue restraints, i = j : 1.0 (589)
     • Sequential restraints, | i - j | = 1 : 1.0 (456)
       • Backbone-backbone: 1.0 (89)
       • Backbone-side chain: 1.0 (219)
       • Side chain-side chain: 1.0 (148)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (306)
       • Backbone-backbone: 1.0 (41)
       • Backbone-side chain: 1.0 (132)
       • Side chain-side chain: 1.0 (133)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: square-well-parabolic (1359)
     • Intra-residue restraints, i = j : square-well-parabolic (589)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (456)
       • Backbone-backbone: square-well-parabolic (89)
       • Backbone-side chain: square-well-parabolic (219)
       • Side chain-side chain: square-well-parabolic (148)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (306)
       • Backbone-backbone: square-well-parabolic (41)
       • Backbone-side chain: square-well-parabolic (132)
       • Side chain-side chain: square-well-parabolic (133)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
   • Range of distance target values: 2.3, 3.9 (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
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 68.2%

       0--------10--------20-
       XLGLLSYGAGVASLPLLNVIAX
         ||||||| |||||||   | 
       ..GLLSYGA.VASLPLL...A 
       0--------10--------20 
       

     • Total number of restraints: 220
       • Sequential restraints, | i - j | = 1 : 26
         • Backbone-backbone: 12
         • Backbone-side chain: 6
         • Side chain-side chain: 8
       • Medium range restraints, 1 < | i - j | < 5 : 181
         • Backbone-backbone: 16
         • Backbone-side chain: 74
         • Side chain-side chain: 91
       • Long range restraints, | i - j | >= 5 : 13
     • Weight of restraints: 1.0 (220)
       • Sequential restraints, | i - j | = 1 : 1.0 (26)
         • Backbone-backbone: 1.0 (12)
         • Backbone-side chain: 1.0 (6)
         • Side chain-side chain: 1.0 (8)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (181)
         • Backbone-backbone: 1.0 (16)
         • Backbone-side chain: 1.0 (74)
         • Side chain-side chain: 1.0 (91)
       • Long range restraints, | i - j | >= 5 : 1.0 (13)
     • Potential type of restraints: square-well-parabolic (220)
       • Sequential restraints, | i - j | = 1 : square-well-parabolic (26)
         • Backbone-backbone: square-well-parabolic (12)
         • Backbone-side chain: square-well-parabolic (6)
         • Side chain-side chain: square-well-parabolic (8)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (181)
         • Backbone-backbone: square-well-parabolic (16)
         • Backbone-side chain: square-well-parabolic (74)
         • Side chain-side chain: square-well-parabolic (91)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (13)
     • Range of distance target values: 2.9, 3.9 (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