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--------60--------70--------
MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
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MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA

Chain assignments

Content subtype: combined_17203_2n57.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------
     MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
     

   • Total number of assignments
     • ¹³C chemical shifts: 299
     • ¹H chemical shifts: 344
     • ¹⁵N chemical shifts: 74
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	338	299	88.5
         1H chemical shifts	421	344	81.7
         15N chemical shifts	78	74	94.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	156	151	96.8
         1H chemical shifts	160	150	93.8
         15N chemical shifts	77	74	96.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	182	148	81.3
         1H chemical shifts	261	194	74.3
         15N chemical shifts	1	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	57	53	93.0
         1H chemical shifts	57	52	91.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         13C chemical shifts	22	0	0.0
         1H chemical shifts	22	11	50.0

   • Peptide bond of PRO
     • A:56:PRO, CB: 32.385 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 24.2%, trans 75.8%
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:8:VAL, CG1: 21.59 ppm, CG2: 24.45 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.4%, trans 69.9%, gauche- 4.7%
       • Rotameric_state (coordinates): trans
     • A:11:ILE, CD1: 14.28 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.3%, trans 86.3%, gauche- 9.5%
       • Rotameric_state (coordinates): trans
     • A:12:VAL, CG1: 22.62 ppm, CG2: 23.45 ppm
       • Rotameric_state (pred. by CS): gauche+ 20.6%, trans 67.7%, gauche- 11.7%
       • Rotameric_state (coordinates): trans
     • A:13:VAL, CG1: 21.2 ppm, CG2: 22.3 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.9%, trans 45.9%, gauche- 15.3%
       • Rotameric_state (coordinates): trans
     • A:16:LEU, CD1: 22.24 ppm, CD2: 25.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.6%, trans 20.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:18:VAL, CG1: 19.82 ppm, CG2: 21.98 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.2%, trans 32.0%, gauche- 10.8%
       • Rotameric_state (coordinates): gauche-
     • A:23:VAL, CG1: 22.94 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 17.5%, trans 37.7%, gauche- 44.9%
       • Rotameric_state (coordinates): trans
     • A:30:ILE, CD1: 12.82 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.0%, gauche- 36.0%
       • Rotameric_state (coordinates): gauche-
     • A:33:LEU, CD1: 21.83 ppm, CD2: 22.26 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.3%, trans 45.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:41:VAL, CG1: 24.48 ppm, CG2: 25.37 ppm
       • Rotameric_state (pred. by CS): gauche+ 6.3%, trans 89.0%, gauche- 4.7%
       • Rotameric_state (coordinates): trans
     • A:43:LEU, CD1: 23.81 ppm, CD2: 24.2 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.9%, trans 46.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:44:VAL, CG1: 21.88 ppm, CG2: 23.54 ppm
       • Rotameric_state (pred. by CS): gauche+ 26.9%, trans 64.0%, gauche- 9.1%
       • Rotameric_state (coordinates): trans
     • A:53:VAL, CG1: 18.74 ppm, CG2: 21.51 ppm
       • Rotameric_state (pred. by CS): gauche+ 70.9%, trans 20.6%, gauche- 8.4%
       • Rotameric_state (coordinates): gauche-
     • A:55:ILE, CD1: 12.96 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 63.4%, gauche- 33.5%
       • Rotameric_state (coordinates): trans
     • A:63:ILE, CD1: 12.66 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.9%, trans 58.2%, gauche- 38.9%
       • Rotameric_state (coordinates): trans
     • A:64:LEU, CD1: 22.56 ppm, CD2: 25.16 ppm
       • Rotameric_state (pred. by CS): gauche+ 76.0%, trans 24.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:66:VAL, CG1: 19.2 ppm, CG2: 20.6 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.9%, trans 18.0%, gauche- 16.1%
       • Rotameric_state (coordinates): trans
     • A:70:VAL, CG1: 20.93 ppm, CG2: 22.54 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.4%, trans 46.4%, gauche- 12.2%
       • Rotameric_state (coordinates): trans
     • A:73:ILE, CD1: 13.27 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.8%, gauche- 27.8%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------
     MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
     

   • Total number of restraints: 1214
     • Intra-residue restraints, i = j : 303
     • Sequential restraints, | i - j | = 1 : 344
       • Backbone-backbone: 80
       • Backbone-side chain: 251
       • Side chain-side chain: 13
     • Medium range restraints, 1 < | i - j | < 5 : 364
       • Backbone-backbone: 103
       • Backbone-side chain: 211
       • Side chain-side chain: 50
     • Long range restraints, | i - j | >= 5 : 203
   • Weight of restraints: 1.0 (1214)
     • Intra-residue restraints, i = j : 1.0 (303)
     • Sequential restraints, | i - j | = 1 : 1.0 (344)
       • Backbone-backbone: 1.0 (80)
       • Backbone-side chain: 1.0 (251)
       • Side chain-side chain: 1.0 (13)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (364)
       • Backbone-backbone: 1.0 (103)
       • Backbone-side chain: 1.0 (211)
       • Side chain-side chain: 1.0 (50)
     • Long range restraints, | i - j | >= 5 : 1.0 (203)
   • Potential type of restraints: upper-bound-parabolic (1214)
     • Intra-residue restraints, i = j : upper-bound-parabolic (303)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (344)
       • Backbone-backbone: upper-bound-parabolic (80)
       • Backbone-side chain: upper-bound-parabolic (251)
       • Side chain-side chain: upper-bound-parabolic (13)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (364)
       • Backbone-backbone: upper-bound-parabolic (103)
       • Backbone-side chain: upper-bound-parabolic (211)
       • Side chain-side chain: upper-bound-parabolic (50)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (203)
   • Range of distance target values: 2.37, 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
   • Saveframe: DYANA/DIANA_distance_constraints_4
     • Status: Warning
     • Experiment type: hbond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 48.7%
     • Total number of restraints: 104
       • Total hydrogen bond restraints: 104
         • O...H-x (too close!): 26
         • O...h-N (too close!): 26
         • O...H-x: 26
         • O...h-N: 26
     • Weight of restraints: 1.0 (104)
       • Total hydrogen bond restraints: 1.0 (104)
         • O...H-x (too close!): 1.0 (26)
         • O...h-N (too close!): 1.0 (26)
         • O...H-x: 1.0 (26)
         • O...h-N: 1.0 (26)
     • Potential type of restraints: upper-bound-parabolic (104)
       • Total hydrogen bond restraints: upper-bound-parabolic (104)
         • O...H-x (too close!): upper-bound-parabolic (26)
         • O...h-N (too close!): upper-bound-parabolic (26)
         • O...H-x: upper-bound-parabolic (26)
         • O...h-N: upper-bound-parabolic (26)
     • Range of distance target values: 1.8, 3.0 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 98.7%

     --------10--------20--------30--------40--------50--------60--------70--------
     MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .SDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
     

   • Total number of restraints: 140
     • Phi angle constraints: 70
     • Psi angle constraints: 70
   • Total number of restraints per polymer type: 140
     • Protein: 140
   • Weight of restraints: 1.0 (140)
     • Phi angle constraints: 1.0 (70)
     • Psi angle constraints: 1.0 (70)
   • Potential type of restraints: square-well-parabolic (140)
     • Phi angle constraints: square-well-parabolic (70)
     • Psi angle constraints: square-well-parabolic (70)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A
   • Saveframe: DYANA/DIANA_dihedral_6
     • Status: OK
     • Experiment type: .
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 100.0%

       --------10--------20--------30--------40--------50--------60--------70--------
       MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
       ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
       MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
       

     • Total number of restraints: 720
       • Psi angle constraints: 210
       • Phi angle constraints: 210
       • Chi1 angle constraints: 186
       • Chi2 angle constraints: 66
       • Chi3 angle constraints: 18
       • Chi4 angle constraints: 15
       • Chi21 angle constraints: 15
     • Total number of restraints per polymer type: 720
       • Protein: 720
     • Weight of restraints: 1.0 (720)
       • Psi angle constraints: 1.0 (210)
       • Phi angle constraints: 1.0 (210)
       • Chi1 angle constraints: 1.0 (186)
       • Chi2 angle constraints: 1.0 (66)
       • Chi3 angle constraints: 1.0 (18)
       • Chi4 angle constraints: 1.0 (15)
       • Chi21 angle constraints: 1.0 (15)
     • Potential type of restraints: square-well-parabolic (720)
       • Psi angle constraints: square-well-parabolic (210)
       • Phi angle constraints: square-well-parabolic (210)
       • Chi1 angle constraints: square-well-parabolic (186)
       • Chi2 angle constraints: square-well-parabolic (66)
       • Chi3 angle constraints: square-well-parabolic (18)
       • Chi4 angle constraints: square-well-parabolic (15)
       • Chi21 angle constraints: square-well-parabolic (15)
     • Plot of Phi-Psi angle restraints
     • Plot of Chi1-Chi2 angle restraints
     • Dihedral angle restraints per residue
       • Chain_ID: A