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): C vs Auth_asym_ID (model): C
• Entity_assembly_ID (NMR): I vs Auth_asym_ID (model): I

Chain assignments

Content subtype: combined_25495_2mzp.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: C, Chain length: 89, Sequence coverage: 98.9%

     --------10--------20--------30--------40--------50--------60--------70--------80---------
     MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .DDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
     

     • Entity_assembly_ID: I, Chain length: 27, Sequence coverage: 92.6%

     ----150-------160-------170
     RRVRISADAMMQALLGARHKESLDLRA
     ||||||| ||||||||||| |||||||
     RRVRISA.AMMQALLGARH.ESLDLRA
     

   • Total number of assignments
     • ¹H chemical shifts: 595
     • ¹³C chemical shifts: 239
     • ¹⁵N chemical shifts: 83
   • Completeness of assignments
     • Entity_assemble_ID: C
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	528	468	88.6
         13C chemical shifts	394	239	60.7
         15N chemical shifts	95	83	87.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	182	177	97.3
         13C chemical shifts	178	88	49.4
         15N chemical shifts	87	83	95.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	346	291	84.1
         13C chemical shifts	216	151	69.9
         15N chemical shifts	8	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	49	98.0
         13C chemical shifts	50	27	54.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	29	10	34.5
         13C chemical shifts	29	0	0.0

     • Entity_assemble_ID: I
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         162	HIS	HE2	8.308

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	163	125	76.7
         13C chemical shifts	118	0	0.0
         15N chemical shifts	33	0	0.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	55	47	85.5
         13C chemical shifts	54	0	0.0
         15N chemical shifts	27	0	0.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	108	78	72.2
         13C chemical shifts	64	0	0.0
         15N chemical shifts	6	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	19	19	100.0
         13C chemical shifts	19	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	2	1	50.0
         13C chemical shifts	2	0	0.0

   • Redox state of CYS
     • C:35:CYS, CA: 57.668 ppm, CB: 31.737 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • C:84:CYS, CA: 61.537 ppm, CB: 27.44 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • C:52:PRO, CB: 32.016 ppm, CG: 27.515 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • C:54:PRO, CB: 31.768 ppm, CG: 28.312 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • C:9:VAL, CG1: 22.172 ppm, CG2: 23.341 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.9%, trans 64.0%, gauche- 11.1%
       • Rotameric_state (coordinates): trans
     • C:12:LEU, CD1: 23.067 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 62.3%, trans 37.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • C:28:VAL, CG1: 21.465 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 32.5%, trans 35.0%, gauche- 32.6%
       • Rotameric_state (coordinates): gauche-
     • C:29:LEU, CD1: 24.541 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 51.9%, trans 48.1%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • C:36:ILE, CD1: 14.739 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 94.2%, gauche- 1.1%
       • Rotameric_state (coordinates): trans
     • C:41:LEU, CD1: 23.571 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 58.8%, trans 41.2%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • C:44:VAL, CG1: 20.927 ppm, CG2: 22.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.0%, trans 50.0%, gauche- 10.0%
       • Rotameric_state (coordinates): trans
     • C:48:LEU, CD1: 23.295 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 60.8%, trans 39.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • C:57:LEU, CD1: 23.931 ppm, CD2: 25.677 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.5%, trans 32.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • C:72:VAL, CG1: 21.634 ppm, CG2: 23.07 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.3%, trans 57.4%, gauche- 11.3%
       • Rotameric_state (coordinates): trans
     • C:78:LEU, CD1: 24.072 ppm, CD2: 25.918 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.5%, trans 31.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • C:79:VAL, CG1: 22.314 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 23.1%, trans 37.1%, gauche- 39.8%
       • Rotameric_state (coordinates): trans
     • C:82:VAL, CG1: 22.237 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 23.9%, trans 37.0%, gauche- 39.2%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: C
     • Chain_ID: I

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: C, Chain length: 89, Sequence coverage: 98.9%

     --------10--------20--------30--------40--------50--------60--------70--------80---------
     MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .DDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS
     

     • Entity_assembly_ID: I, Chain length: 27, Sequence coverage: 92.6%

     ----150-------160-------170
     RRVRISADAMMQALLGARHKESLDLRA
     ||||||| ||||||||||| |||||||
     RRVRISA.AMMQALLGARH.ESLDLRA
     

   • Total number of restraints: 2991
     • Intra-residue restraints, i = j : 1785
     • Sequential restraints, | i - j | = 1 : 554
       • Backbone-backbone: 218
       • Backbone-side chain: 297
       • Side chain-side chain: 38
     • Medium range restraints, 1 < | i - j | < 5 : 296
       • Backbone-backbone: 90
       • Backbone-side chain: 164
       • Side chain-side chain: 42
     • Long range restraints, | i - j | >= 5 : 226
     • Inter-chain restraints: 55
     • Symmetric restraints: 75
   • Weight of restraints: 1.0 (2991)
     • Intra-residue restraints, i = j : 1.0 (1785)
     • Sequential restraints, | i - j | = 1 : 1.0 (554)
       • Backbone-backbone: 1.0 (218)
       • Backbone-side chain: 1.0 (297)
       • Side chain-side chain: 1.0 (38)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (296)
       • Backbone-backbone: 1.0 (90)
       • Backbone-side chain: 1.0 (164)
       • Side chain-side chain: 1.0 (42)
     • Long range restraints, | i - j | >= 5 : 1.0 (226)
     • Inter-chain restraints: 1.0 (55)
     • Symmetric restraints: 1.0 (75)
   • Potential type of restraints: square-well-parabolic (2991)
     • Intra-residue restraints, i = j : square-well-parabolic (1785)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (554)
       • Backbone-backbone: square-well-parabolic (218)
       • Backbone-side chain: square-well-parabolic (297)
       • Side chain-side chain: square-well-parabolic (38)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (296)
       • Backbone-backbone: square-well-parabolic (90)
       • Backbone-side chain: square-well-parabolic (164)
       • Side chain-side chain: square-well-parabolic (42)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (226)
     • Inter-chain restraints: square-well-parabolic (55)
     • Symmetric restraints: square-well-parabolic (75)
   • Range of distance target values: 2.0, 3.9 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
       None
     • Chain_ID: C
     • Chain_ID: I
   • Distance restraints on contact map
     • Chain_ID_1: C - Chain_ID_2: C
     • Chain_ID_1: I - Chain_ID_2: I
     • Chain_ID_1: C - Chain_ID_2: I