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--------80--------90-------100
GSRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
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GSRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG

Chain assignments

Content subtype: combined_17365_2l7p.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 99.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     GSRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .SRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
     

   • Total number of assignments
     • ¹H chemical shifts: 555
     • ¹³C chemical shifts: 395
     • ¹⁵N chemical shifts: 109
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         79	ASN	CG	173.581
         86	GLN	CD	180.46

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	567	555	97.9
         13C chemical shifts	417	393	94.2
         15N chemical shifts	116	109	94.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	205	201	98.0
         13C chemical shifts	200	195	97.5
         15N chemical shifts	99	97	98.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	362	354	97.8
         13C chemical shifts	217	198	91.2
         15N chemical shifts	17	12	70.6

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	41	41	100.0
         13C chemical shifts	41	40	97.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	41	38	92.7
         13C chemical shifts	38	24	63.2
         15N chemical shifts	3	3	100.0

   • Redox state of CYS
     • A:31:CYS, CA: 59.675 ppm, CB: 32.383 ppm
       • Redox_state (pred. by CS): oxidized 8.6%, reduced 91.4%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:34:CYS, CA: 59.001 ppm, CB: 32.302 ppm
       • Redox_state (pred. by CS): oxidized 11.3%, reduced 88.7%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:56:CYS, CA: 66.706 ppm, CB: 29.748 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:67:CYS, CA: 62.764 ppm, CB: 30.808 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:94:CYS, CA: 58.983 ppm, CB: 27.902 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:41:PRO, CB: 31.97 ppm, CG: 27.864 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:7:VAL, CG1: 20.438 ppm, CG2: 21.136 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.2%, trans 28.9%, gauche- 20.9%
       • Rotameric_state (coordinates): gauche-
     • A:13:VAL, CG1: 21.062 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 33.4%, gauche- 29.1%
       • Rotameric_state (coordinates): gauche-
     • A:14:VAL, CG1: 20.488 ppm, CG2: 21.159 ppm
       • Rotameric_state (pred. by CS): gauche+ 49.5%, trans 29.4%, gauche- 21.1%
       • Rotameric_state (coordinates): gauche-
     • A:16:VAL, CG1: 20.201 ppm, CG2: 21.197 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.4%, trans 28.0%, gauche- 18.6%
       • Rotameric_state (coordinates): trans
     • A:18:ILE, CD1: 12.862 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.7%, gauche- 35.2%
       • Rotameric_state (coordinates): gauche-
     • A:29:VAL, CG1: 19.398 ppm, CG2: 19.491 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.6%, trans 12.7%, gauche- 27.8%
       • Rotameric_state (coordinates): gauche-
     • A:40:ILE, CD1: 13.607 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.6%, gauche- 21.7%
       • Rotameric_state (coordinates): trans
     • A:44:VAL, CG1: 21.319 ppm, CG2: 21.521 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.6%, trans 37.9%, gauche- 23.6%
       • Rotameric_state (coordinates): gauche+
     • A:45:VAL, CG1: 20.751 ppm, CG2: 22.211 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.7%, trans 41.6%, gauche- 13.7%
       • Rotameric_state (coordinates): gauche+
     • A:48:ILE, CD1: 13.304 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.4%, gauche- 27.2%
       • Rotameric_state (coordinates): gauche+
     • A:55:ILE, CD1: 13.718 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 76.5%, gauche- 19.7%
       • Rotameric_state (coordinates): trans
     • A:78:ILE, CD1: 13.766 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.8%, trans 77.4%, gauche- 18.8%
       • Rotameric_state (coordinates): trans
     • A:82:LEU, CD1: 22.709 ppm, CD2: 25.259 ppm
       • Rotameric_state (pred. by CS): gauche+ 75.5%, trans 24.5%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:84:ILE, CD1: 13.023 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.2%, trans 64.5%, gauche- 32.3%
       • Rotameric_state (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_9
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 98.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     GSRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
       ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ..RRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
     

   • Total number of restraints: 2025
     • Intra-residue restraints, i = j : 647
     • Sequential restraints, | i - j | = 1 : 575
       • Backbone-backbone: 140
       • Backbone-side chain: 371
       • Side chain-side chain: 64
     • Medium range restraints, 1 < | i - j | < 5 : 338
       • Backbone-backbone: 50
       • Backbone-side chain: 174
       • Side chain-side chain: 114
     • Long range restraints, | i - j | >= 5 : 465
   • Weight of restraints: 1.0 (2025)
     • Intra-residue restraints, i = j : 1.0 (647)
     • Sequential restraints, | i - j | = 1 : 1.0 (575)
       • Backbone-backbone: 1.0 (140)
       • Backbone-side chain: 1.0 (371)
       • Side chain-side chain: 1.0 (64)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (338)
       • Backbone-backbone: 1.0 (50)
       • Backbone-side chain: 1.0 (174)
       • Side chain-side chain: 1.0 (114)
     • Long range restraints, | i - j | >= 5 : 1.0 (465)
   • Potential type of restraints: upper-bound-parabolic (2025)
     • Intra-residue restraints, i = j : upper-bound-parabolic (647)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (575)
       • Backbone-backbone: upper-bound-parabolic (140)
       • Backbone-side chain: upper-bound-parabolic (371)
       • Side chain-side chain: upper-bound-parabolic (64)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (338)
       • Backbone-backbone: upper-bound-parabolic (50)
       • Backbone-side chain: upper-bound-parabolic (174)
       • Side chain-side chain: upper-bound-parabolic (114)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (465)
   • Range of distance target values: 2.16, 5.5 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_4
     • Status: Warning
     • Experiment type: disulfide_bond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 4.0%
     • Total number of restraints: 6
       • Total disulfide bond restraints: 6
         • S...S (too far!): 1
         • Long range: 5
           • S...S (too far!): 5
     • Weight of restraints: 1.0 (6)
       • Total disulfide bond restraints: 1.0 (6)
         • S...S (too far!): 1.0 (1)
         • Long range: 1.0 (5)
           • S...S (too far!): 1.0 (5)
     • Potential type of restraints: upper-bound-parabolic (6)
       • Total disulfide bond restraints: upper-bound-parabolic (6)
         • S...S (too far!): upper-bound-parabolic (1)
         • Long range: upper-bound-parabolic (5)
           • S...S (too far!): upper-bound-parabolic (5)
     • Range of distance target values: 3.85, 3.85 (Å)
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
         None
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_7
       • Status: OK
       • Experiment type: disulfide_bond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 4.0%
       • Total number of restraints: 6
         • Medium range restraints, 1 < | i - j | < 5 : 1
         • Long range restraints, | i - j | >= 5 : 5
       • Weight of restraints: 1.0 (6)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (1)
         • Long range restraints, | i - j | >= 5 : 1.0 (5)
       • Potential type of restraints: lower-bound-parabolic (6)
         • Medium range restraints, 1 < | i - j | < 5 : lower-bound-parabolic (1)
         • Long range restraints, | i - j | >= 5 : lower-bound-parabolic (5)
       • Range of distance target values: 3.65, 3.65 (Å)
       • Distance restraints per residue
         • Chain_ID: A
         • Chain_ID: B
           None
       • Distance restraints on contact map
       • Saveframe: DYANA/DIANA_distance_constraints_8
         • Status: Warning
         • Experiment type: hbond
         • Sequence coverage of experimental data
           • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 12.0%
         • Total number of restraints: 32
           • Total hydrogen bond restraints: 32
             • O...H-x: 4
             • O...h-N: 4
             • O...H-x (too close!): 4
             • O...h-N (too close!): 4
             • Long range: 16
               • O...H-x: 4
               • O...h-N: 4
               • O...H-x (too close!): 4
               • O...h-N (too close!): 4
         • Weight of restraints: 1.0 (32)
           • Total hydrogen bond restraints: 1.0 (32)
             • O...H-x: 1.0 (4)
             • O...h-N: 1.0 (4)
             • O...H-x (too close!): 1.0 (4)
             • O...h-N (too close!): 1.0 (4)
             • Long range: 1.0 (16)
               • O...H-x: 1.0 (4)
               • O...h-N: 1.0 (4)
               • O...H-x (too close!): 1.0 (4)
               • O...h-N (too close!): 1.0 (4)
         • Potential type of restraints: upper-bound-parabolic (32)
           • Total hydrogen bond restraints: upper-bound-parabolic (32)
             • O...H-x: upper-bound-parabolic (4)
             • O...h-N: upper-bound-parabolic (4)
             • O...H-x (too close!): upper-bound-parabolic (4)
             • O...h-N (too close!): upper-bound-parabolic (4)
             • Long range: upper-bound-parabolic (16)
               • O...H-x: upper-bound-parabolic (4)
               • O...h-N: upper-bound-parabolic (4)
               • O...H-x (too close!): upper-bound-parabolic (4)
               • O...h-N (too close!): upper-bound-parabolic (4)
         • 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
           • Chain_ID: B
             None
         • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_10
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 100, Sequence coverage: 56.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     GSRRASVGSEFMVVDVTIEDSYSTESAWVRCDDCFKWRRIPASVVGSIDESSRWICMNNSDKRFADCSKSQEMSNEEINEELGIGQDEADAYDCDAAKRG
                             |||||||    |||||||||||| |||  ||||||| ||| |||  ||||||||||||||  |||     ||||  
     ........................ESAWVRC....KWRRIPASVVGS.DES..WICMNNS.KRF.DCS..QEMSNEEINEELGI..DEA.....DAAK  
     --------10--------20--------30--------40--------50--------60--------70--------80--------90--------  
     

   • Total number of restraints: 72
     • Phi angle constraints: 36
     • Psi angle constraints: 36
   • Total number of restraints per polymer type: 72
     • Protein: 72
   • Weight of restraints: 1.0 (72)
     • Phi angle constraints: 1.0 (36)
     • Psi angle constraints: 1.0 (36)
   • Potential type of restraints: square-well-parabolic (72)
     • Phi angle constraints: square-well-parabolic (36)
     • Psi angle constraints: square-well-parabolic (36)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A