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--------40--------50---------
GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE
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GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE

Chain assignments

Content subtype: combined_25836_2n86.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 59, Sequence coverage: 96.6%

     --------10--------20--------30--------40--------50---------
     GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE
      |||||||||||||||||||||||||||||||||||||||||||||||||||||| |||
     .TPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKC.PAE
     

   • Total number of assignments
     • ¹H chemical shifts: 254
     • ¹⁵N chemical shifts: 55
     • ¹³C chemical shifts: 130
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	326	254	77.9
         15N chemical shifts	60	55	91.7
         13C chemical shifts	243	130	53.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	117	110	94.0
         15N chemical shifts	53	51	96.2
         13C chemical shifts	118	52	44.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	209	144	68.9
         15N chemical shifts	7	4	57.1
         13C chemical shifts	125	78	62.4

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	20	18	90.0
         13C chemical shifts	20	17	85.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	23	0	0.0
         15N chemical shifts	2	0	0.0
         13C chemical shifts	21	0	0.0

   • Redox state of CYS
     • A:9:CYS, CA: 51.847 ppm, CB: 32.263 ppm
       • Redox_state (pred. by CS): oxidized 62.3%, reduced 37.7%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:16:CYS, CA: 50.274 ppm, CB: 45.557 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:20:CYS, CA: 52.798 ppm, CB: 36.331 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:22:CYS, CA: 48.641 ppm, CB: 36.172 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 52.733 ppm, CB: 34.784 ppm
       • Redox_state (pred. by CS): oxidized 98.7%, reduced 1.3%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 48.824 ppm, CB: 41.47 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:42:CYS, CA: 53.979 ppm, CB: 45.543 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:44:CYS, CA: 52.398 ppm, CB: 36.766 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:55:CYS, CA: 52.235 ppm, CB: 40.134 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:3:PRO, CB: 29.323 ppm, CG: 25.392 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:24:PRO, CB: 37.298 ppm, CG: 28.19 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:31:PRO, CB: 29.441 ppm, CG: 24.717 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:57:PRO, CB: 29.744 ppm, CG: 24.74 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:4:VAL, CG1: 22.102 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 25.2%, trans 36.7%, gauche- 38.0%
       • Rotameric_state (coordinates): gauche-
     • A:12:ILE, CD1: 9.297 ppm
       • Rotameric_state (pred. by CS): gauche-
       • Rotameric_state (coordinates): trans
     • A:36:LEU, CD1: 22.806 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 64.1%, trans 35.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:39:LEU, CD1: 21.131 ppm, CD2: 22.244 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.1%, trans 38.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:46:VAL, CG1: 18.53 ppm, CG2: 18.672 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.5%, trans 7.3%, gauche- 26.2%
       • Rotameric_state (coordinates): gauche+
     • A:52:VAL, CG1: 16.933 ppm, CG2: 18.575 ppm
       • Rotameric_state (pred. by CS): gauche+ 83.4%, trans 4.2%, gauche- 12.4%
       • Rotameric_state (coordinates): gauche-
   • 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: 59, Sequence coverage: 93.2%

     --------10--------20--------30--------40--------50---------
     GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE
       |||||||||||||||||||| |||||||||||||||||||||||||||||||| |||
     ..PVGNNKCWAIGTTCSDDCDC.PEHHCHCPAGKWLPGLFRCTCQVTESDKVNKC.PAE
     

   • Total number of restraints: 397
     • Intra-residue restraints, i = j : 191
     • Sequential restraints, | i - j | = 1 : 150
       • Backbone-backbone: 61
       • Backbone-side chain: 89
     • Medium range restraints, 1 < | i - j | < 5 : 13
       • Backbone-backbone: 4
       • Backbone-side chain: 6
       • Side chain-side chain: 3
     • Long range restraints, | i - j | >= 5 : 43
   • Weight of restraints: 1.0 (397)
     • Intra-residue restraints, i = j : 1.0 (191)
     • Sequential restraints, | i - j | = 1 : 1.0 (150)
       • Backbone-backbone: 1.0 (61)
       • Backbone-side chain: 1.0 (89)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (13)
       • Backbone-backbone: 1.0 (4)
       • Backbone-side chain: 1.0 (6)
       • Side chain-side chain: 1.0 (3)
     • Long range restraints, | i - j | >= 5 : 1.0 (43)
   • Potential type of restraints: upper-bound-parabolic (397)
     • Intra-residue restraints, i = j : upper-bound-parabolic (191)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (150)
       • Backbone-backbone: upper-bound-parabolic (61)
       • Backbone-side chain: upper-bound-parabolic (89)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (13)
       • Backbone-backbone: upper-bound-parabolic (4)
       • Backbone-side chain: upper-bound-parabolic (6)
       • Side chain-side chain: upper-bound-parabolic (3)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (43)
   • Range of distance target values: 2.4, 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