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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GCFEDWSRCSPSTASATGVLWRSCDSYCKVCFKADRGECYDSPSLNCPHRLPNNKQCRCINARTAKDNRNPTCWA
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GCFEDWSRCSPSTASATGVLWRSCDSYCKVCFKADRGECYDSPSLNCPHRLPNNKQCRCINARTAKDNRNPTCWA

Chain assignments

Content subtype: combined_18153_2ln8.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 88.0%

     --------10--------20--------30--------40--------50--------60--------70-----
     GCFEDWSRCSPSTASATGVLWRSCDSYCKVCFKADRGECYDSPSLNCPHRLPNNKQCRCINARTAKDNRNPTCWA
       ||||||||     ||||||||||||||||||||||||||||||  ||||||||||||||||||||||||||||
     ..FEDWSRCS.....ATGVLWRSCDSYCKVCFKADRGECYDSPSL..PHRLPNNKQCRCINARTAKDNRNPTCWA
     

   • Total number of assignments
     • ¹H chemical shifts: 282
     • ¹³C chemical shifts: 125
     • ¹⁵N chemical shifts: 67
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	437	282	64.5
         13C chemical shifts	316	125	39.6
         15N chemical shifts	87	67	77.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	148	120	81.1
         13C chemical shifts	150	64	42.7
         15N chemical shifts	70	59	84.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	289	162	56.1
         13C chemical shifts	166	61	36.7
         15N chemical shifts	17	8	47.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	12	54.5
         13C chemical shifts	22	5	22.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	38	19	50.0
         13C chemical shifts	35	0	0.0
         15N chemical shifts	3	3	100.0

   • Redox state of CYS
     • A:9:CYS, CA: 55.95 ppm, CB: 47.699 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:24:CYS, CA: 58.181 ppm, CB: 36.585 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 58.628 ppm, CB: 35.176 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:31:CYS, CA: 57.309 ppm, CB: 39.718 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:39:CYS, CA: 56.206 ppm, CB: 44.411 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:57:CYS, CA: 55.269 ppm, CB: 37.89 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:59:CYS, CA: 51.544 ppm, CB: 34.227 ppm
       • Redox_state (pred. by CS): oxidized 97.2%, reduced 2.8%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:73:CYS, CA: 54.973 ppm, CB: 40.486 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:48:PRO, CB: 31.253 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 3.8%, trans 96.2%
       • Peptide_bond (coordinates): trans
     • A:52:PRO, CB: 32.242 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 19.4%, trans 80.6%
       • 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: 75, Sequence coverage: 77.3%

     --------10--------20--------30--------40--------50--------60--------70-----
     GCFEDWSRCSPSTASATGVLWRSCDSYCKVCFKADRGECYDSPSLNCPHRLPNNKQCRCINARTAKDNRNPTCWA
       ||||||||        |||| |||||||||||||||||||     || |||||||||||||||||||||||||
     ..FEDWSRCS........VLWR.CDSYCKVCFKADRGECYDS.....PH.LPNNKQCRCINARTAKDNRNPTCWA
     

   • Total number of restraints: 394
     • Intra-residue restraints, i = j : 75
     • Sequential restraints, | i - j | = 1 : 150
       • Backbone-backbone: 56
       • Backbone-side chain: 89
       • Side chain-side chain: 5
     • Medium range restraints, 1 < | i - j | < 5 : 58
       • Backbone-backbone: 34
       • Backbone-side chain: 20
       • Side chain-side chain: 4
     • Long range restraints, | i - j | >= 5 : 111
   • Weight of restraints: 1.0 (394)
     • Intra-residue restraints, i = j : 1.0 (75)
     • Sequential restraints, | i - j | = 1 : 1.0 (150)
       • Backbone-backbone: 1.0 (56)
       • Backbone-side chain: 1.0 (89)
       • Side chain-side chain: 1.0 (5)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (58)
       • Backbone-backbone: 1.0 (34)
       • Backbone-side chain: 1.0 (20)
       • Side chain-side chain: 1.0 (4)
     • Long range restraints, | i - j | >= 5 : 1.0 (111)
   • Potential type of restraints: upper-bound-parabolic (394)
     • Intra-residue restraints, i = j : upper-bound-parabolic (75)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (150)
       • Backbone-backbone: upper-bound-parabolic (56)
       • Backbone-side chain: upper-bound-parabolic (89)
       • Side chain-side chain: upper-bound-parabolic (5)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (58)
       • Backbone-backbone: upper-bound-parabolic (34)
       • Backbone-side chain: upper-bound-parabolic (20)
       • Side chain-side chain: upper-bound-parabolic (4)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (111)
   • Range of distance target values: 2.59, 5.5 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 13.3%
     • Total number of restraints: 15
       • Long range restraints, | i - j | >= 5 : 10
       • Total disulfide bond restraints: 5
     • Weight of restraints: 1.0 (15)
       • Long range restraints, | i - j | >= 5 : 1.0 (10)
       • Total disulfide bond restraints: 1.0 (5)
     • Potential type of restraints: upper-bound-parabolic (15)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (10)
       • Total disulfide bond restraints: upper-bound-parabolic (5)
     • Range of distance target values: 2.1, 3.1 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_4
       • Status: Warning
       • Experiment type: noe
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 72.0%

         --------10--------20--------30--------40--------50--------60--------70-----
         GCFEDWSRCSPSTASATGVLWRSCDSYCKVCFKADRGECYDSPSLNCPHRLPNNKQCRCINARTAKDNRNPTCWA
           ||||||||        |||||| |||||| |||||| |||  | | | |||||||||||||| ||||||| | 
         ..FEDWSRCS........VLWRSC.SYCKVC.KADRGE.YDS..L.C.H.LPNNKQCRCINART.KDNRNPT.W 
         --------10--------20--------30--------40--------50--------60--------70---- 
         

       • Total number of restraints: 230
         • Intra-residue restraints, i = j : 72
         • Sequential restraints, | i - j | = 1 : 74
           • Backbone-side chain: 64
           • Side chain-side chain: 10
         • Medium range restraints, 1 < | i - j | < 5 : 36
           • Backbone-side chain: 20
           • Side chain-side chain: 16
         • Long range restraints, | i - j | >= 5 : 48
       • Weight of restraints: 1.0 (230)
         • Intra-residue restraints, i = j : 1.0 (72)
         • Sequential restraints, | i - j | = 1 : 1.0 (74)
           • Backbone-side chain: 1.0 (64)
           • Side chain-side chain: 1.0 (10)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (36)
           • Backbone-side chain: 1.0 (20)
           • Side chain-side chain: 1.0 (16)
         • Long range restraints, | i - j | >= 5 : 1.0 (48)
       • Potential type of restraints: upper-bound-parabolic (230)
         • Intra-residue restraints, i = j : upper-bound-parabolic (72)
         • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (74)
           • Backbone-side chain: upper-bound-parabolic (64)
           • Side chain-side chain: upper-bound-parabolic (10)
         • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (36)
           • Backbone-side chain: upper-bound-parabolic (20)
           • Side chain-side chain: upper-bound-parabolic (16)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (48)
       • Range of distance target values: 2.81, 5.44 (Å)
       • Histogram of distance target values
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map
         • Chain_ID_1: A - Chain_ID_2: A