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

--------10--------20--------30---
DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR
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DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR

Chain assignments

Content subtype: combined_18019_2ll1.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR
     |||||||||||||||||||||||||||||||||
     DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR
     

   • Total number of assignments
     • ¹H chemical shifts: 188
     • ¹³C chemical shifts: 56
     • ¹⁵N chemical shifts: 26
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	192	188	97.9
         13C chemical shifts	138	56	40.6
         15N chemical shifts	36	26	72.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	67	66	98.5
         13C chemical shifts	66	29	43.9
         15N chemical shifts	30	26	86.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	125	122	97.6
         13C chemical shifts	72	27	37.5
         15N chemical shifts	6	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	10	90.9
         13C chemical shifts	11	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	10	10	100.0
         13C chemical shifts	10	0	0.0

   • Redox state of CYS
     • A:2:CYS, CA: 53.969 ppm, CB: None ppm
       • Redox_state (pred. by CS): oxidized 81.0%, reduced 19.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:9:CYS, CA: 54.55 ppm, CB: 43.049 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:19:CYS, CA: 55.494 ppm, CB: 38.212 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 54.301 ppm, CB: 39.679 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:25:CYS, CA: None ppm, CB: 40.398 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 54.492 ppm, CB: 39.109 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:8:PRO, CB: 33.046 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 56.1%, trans 43.9%
       • Peptide_bond (coordinates): trans
     • A:10:PRO, CB: 31.881 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 10.8%, trans 89.2%
       • Peptide_bond (coordinates): trans
     • A:14:PRO, CB: 31.028 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 2.7%, trans 97.3%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%

     --------10--------20--------30---
     DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR
     |||||||||||||||||||||||||||||||||
     DCGHLHDPCPNDRPGHRTCCIGLQCRYGKCLVR
     

   • Total number of restraints: 731
     • Intra-residue restraints, i = j : 172
     • Sequential restraints, | i - j | = 1 : 230
       • Backbone-backbone: 56
       • Backbone-side chain: 135
       • Side chain-side chain: 39
     • Medium range restraints, 1 < | i - j | < 5 : 133
       • Backbone-backbone: 22
       • Backbone-side chain: 59
       • Side chain-side chain: 52
     • Long range restraints, | i - j | >= 5 : 196
   • Weight of restraints: 1.0 (731)
     • Intra-residue restraints, i = j : 1.0 (172)
     • Sequential restraints, | i - j | = 1 : 1.0 (230)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (135)
       • Side chain-side chain: 1.0 (39)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (133)
       • Backbone-backbone: 1.0 (22)
       • Backbone-side chain: 1.0 (59)
       • Side chain-side chain: 1.0 (52)
     • Long range restraints, | i - j | >= 5 : 1.0 (196)
   • Potential type of restraints: upper-bound-parabolic (731)
     • Intra-residue restraints, i = j : upper-bound-parabolic (172)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (230)
       • Backbone-backbone: upper-bound-parabolic (56)
       • Backbone-side chain: upper-bound-parabolic (135)
       • Side chain-side chain: upper-bound-parabolic (39)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (133)
       • Backbone-backbone: upper-bound-parabolic (22)
       • Backbone-side chain: upper-bound-parabolic (59)
       • Side chain-side chain: upper-bound-parabolic (52)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (196)
   • Range of distance target values: 2.51, 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