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--
SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
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SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII

Chain assignments

Content subtype: combined_25380_2mx0.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--
     SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
     

   • Total number of assignments
     • ¹H chemical shifts: 403
     • ¹³C chemical shifts: 328
     • ¹⁵N chemical shifts: 80
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	HIS	CG	130.18
         25	TYR	CG	130.89
         26	HIS	CG	132.13
         37	TYR	CG	129.65
         38	PHE	CG	140.16
         42	ASN	CG	176.74
         54	PHE	CG	138.74

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	519	403	77.6
         13C chemical shifts	398	321	80.7
         15N chemical shifts	86	80	93.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	164	159	97.0
         13C chemical shifts	164	163	99.4
         15N chemical shifts	81	80	98.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	355	244	68.7
         13C chemical shifts	234	158	67.5
         15N chemical shifts	5	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	44	28	63.6
         13C chemical shifts	44	29	65.9

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	56	19	33.9
         13C chemical shifts	56	19	33.9

   • Peptide bond of PRO
     • A:40:PRO, CB: 31.104 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 3.0%, trans 97.0%
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:2:HIS, CG: 130.18 ppm, CD2: None ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 86.6%, tau-tautomer 3.4%, pi-tautomer 10.0%
       • Tautomeric_state (coordinates): tau-tautomer
     • A:26:HIS, CG: 132.13 ppm, CD2: 120.12 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 95.9%, tau-tautomer 4.0%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): tau-tautomer
     • A:44:HIS, CG: None ppm, CD2: 119.8 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 76.6%, tau-tautomer 22.1%, pi-tautomer 1.3%
       • Tautomeric_state (coordinates): tau-tautomer
     • A:80:HIS, CG: None ppm, CD2: 119.7 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 74.7%, tau-tautomer 24.2%, pi-tautomer 1.1%
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:5:LEU, CD1: 25.17 ppm, CD2: 25.43 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.6%, trans 47.4%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:6:VAL, CG1: 21.59 ppm, CG2: 21.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.0%, trans 43.2%, gauche- 21.8%
       • Rotameric_state (coordinates): trans
     • A:7:LEU, CD1: 25.45 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 45.4%, trans 54.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:19:VAL, CG1: None ppm, CG2: 21.99 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 42.3%, gauche- 20.1%
       • Rotameric_state (coordinates): trans
     • A:21:LEU, CD1: 23.32 ppm, CD2: 24.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.3%, trans 34.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:24:LEU, CD1: 24.648 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 51.2%, trans 48.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:35:ILE, CD1: 15.87 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:48:LEU, CD1: 24.916 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 49.2%, trans 50.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:51:VAL, CG1: 21.8 ppm, CG2: 22.01 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.3%, trans 46.3%, gauche- 21.3%
       • Rotameric_state (coordinates): trans
     • A:63:LEU, CD1: 25.32 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 46.3%, trans 53.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:66:VAL, CG1: 21.279 ppm, CG2: 21.557 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.1%, trans 38.1%, gauche- 22.9%
       • Rotameric_state (coordinates): trans
     • A:68:VAL, CG1: None ppm, CG2: 21.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 32.6%, gauche- 29.9%
       • Rotameric_state (coordinates): gauche-
     • A:76:LEU, CD1: 25.18 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 47.3%, trans 52.7%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:79:LEU, CD1: 25.344 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 46.2%, trans 53.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:81:ILE, CD1: 13.98 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.1%, gauche- 14.9%
       • 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_3
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 97.6%

     --------10--------20--------30--------40--------50--------60--------70--------80--
     SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
       ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ..MKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
     

   • Total number of restraints: 1319
     • Sequential restraints, | i - j | = 1 : 590
       • Backbone-backbone: 253
       • Backbone-side chain: 287
       • Side chain-side chain: 50
     • Medium range restraints, 1 < | i - j | < 5 : 293
       • Backbone-backbone: 80
       • Backbone-side chain: 112
       • Side chain-side chain: 101
     • Long range restraints, | i - j | >= 5 : 435
     • Total hydrogen bond restraints: 1
   • Weight of restraints: 1.0 (1319)
     • Sequential restraints, | i - j | = 1 : 1.0 (590)
       • Backbone-backbone: 1.0 (253)
       • Backbone-side chain: 1.0 (287)
       • Side chain-side chain: 1.0 (50)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (293)
       • Backbone-backbone: 1.0 (80)
       • Backbone-side chain: 1.0 (112)
       • Side chain-side chain: 1.0 (101)
     • Long range restraints, | i - j | >= 5 : 1.0 (435)
     • Total hydrogen bond restraints: 1.0 (1)
   • Potential type of restraints: upper-bound-parabolic (1319)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (590)
       • Backbone-backbone: upper-bound-parabolic (253)
       • Backbone-side chain: upper-bound-parabolic (287)
       • Side chain-side chain: upper-bound-parabolic (50)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (293)
       • Backbone-backbone: upper-bound-parabolic (80)
       • Backbone-side chain: upper-bound-parabolic (112)
       • Side chain-side chain: upper-bound-parabolic (101)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (435)
     • Total hydrogen bond restraints: upper-bound-parabolic (1)
   • Range of distance target values: 2.11, 5.8 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 75.6%

     --------10--------20--------30--------40--------50--------60--------70--------80--
     SHMKLVLAKNTRKSDAKSVELEDLYHEFSEDKRSIFYFAPTNAHKDMLKAVDFFKEKGHTAYLDEVRVSTDEKDFLYELHII
        ||||||        |||||||||||||||||||||||       ||||||||||| |||||||||||||||||||||| 
     ...KLVLAK........SVELEDLYHEFSEDKRSIFYFAP.......LKAVDFFKEKG.TAYLDEVRVSTDEKDFLYELHI 
     --------10--------20--------30--------40--------50--------60--------70--------80- 
     

   • Total number of restraints: 98
     • Phi angle constraints: 49
     • Psi angle constraints: 49
   • Total number of restraints per polymer type: 98
     • Protein: 98
   • Weight of restraints: 1.0 (98)
     • Phi angle constraints: 1.0 (49)
     • Psi angle constraints: 1.0 (49)
   • Potential type of restraints: square-well-parabolic (98)
     • Phi angle constraints: square-well-parabolic (49)
     • Psi angle constraints: square-well-parabolic (49)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A