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

110-----120-------130-------140-------150-------160-------
MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
--------10--------20--------30--------40--------50--------

Chain assignments

Content subtype: combined_11583_2rup.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 58, Sequence coverage: 100.0%

     110-----120-------130-------140-------150-------160-------
     MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
     

   • Total number of assignments
     • ¹H chemical shifts: 297
     • ¹³C chemical shifts: 227
     • ¹⁵N chemical shifts: 56
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	303	297	98.0
         13C chemical shifts	233	227	97.4
         15N chemical shifts	59	56	94.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	114	112	98.2
         13C chemical shifts	116	110	94.8
         15N chemical shifts	53	52	98.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	189	185	97.9
         13C chemical shifts	117	117	100.0
         15N chemical shifts	6	4	66.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	28	28	100.0
         13C chemical shifts	28	28	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	12	12	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:116:CYS, CA: 53.895 ppm, CB: 38.383 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:126:CYS, CA: 52.97 ppm, CB: 48.452 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:132:CYS, CA: 53.098 ppm, CB: 40.779 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:149:CYS, CA: 55.574 ppm, CB: 40.583 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:159:CYS, CA: 55.909 ppm, CB: 37.082 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:165:CYS, CA: 54.796 ppm, CB: 44.424 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:117:PRO, CB: 32.343 ppm, CG: 27.897 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:120:PRO, CB: 31.486 ppm, CG: 28.031 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:134:PRO, CB: 31.713 ppm, CG: 26.967 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:151:PRO, CB: 32.604 ppm, CG: 27.435 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:166:PRO, CB: 32.037 ppm, CG: 27.754 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:140:HIS, CG: None ppm, CD2: 120.134 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 81.7%, tau-tautomer 16.5%, pi-tautomer 1.8%
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:119:ILE, CD1: 12.389 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 53.5%, gauche- 43.8%
       • Rotameric_state (coordinates): gauche-
     • A:125:ILE, CD1: 13.263 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.7%, gauche- 27.9%
       • Rotameric_state (coordinates): gauche-
     • A:137:VAL, CG1: 21.476 ppm, CG2: 20.357 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.4%, trans 25.4%, gauche- 40.2%
       • Rotameric_state (coordinates): gauche+
     • A:144:VAL, CG1: 20.957 ppm, CG2: 20.743 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.5%, trans 27.7%, gauche- 29.7%
       • Rotameric_state (coordinates): trans
     • A:150:VAL, CG1: 17.708 ppm, CG2: 21.86 ppm
       • Rotameric_state (pred. by CS): gauche+ 79.9%, trans 15.9%, gauche- 4.2%
       • Rotameric_state (coordinates): gauche-
     • A:156:VAL, CG1: 21.964 ppm, CG2: 21.252 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.6%, trans 37.4%, gauche- 32.0%
       • Rotameric_state (coordinates): trans
     • A:161:VAL, CG1: 19.581 ppm, CG2: 22.222 ppm
       • Rotameric_state (pred. by CS): gauche+ 59.4%, trans 32.0%, gauche- 8.6%
       • Rotameric_state (coordinates): gauche-
     • A:167:VAL, CG1: 20.648 ppm, CG2: 20.621 ppm
       • Rotameric_state (pred. by CS): gauche+ 46.5%, trans 25.2%, gauche- 28.3%
       • 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_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 58, Sequence coverage: 94.8%

     110-----120-------130-------140-------150-------160-------
     MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
     ||||||||||||||||||||||||||| ||||||||||||||||||||||||||||  
     MQTQSTCPEIPDKTSICNSDADCTPGS.DTHSSGVATGRCVPFNESVKTCEVAAWC  
     110-----120-------130-------140-------150-------160-----  
     

   • Total number of restraints: 299
     • Intra-residue restraints, i = j : 99
     • Sequential restraints, | i - j | = 1 : 103
       • Backbone-backbone: 34
       • Backbone-side chain: 57
       • Side chain-side chain: 12
     • Medium range restraints, 1 < | i - j | < 5 : 28
       • Backbone-backbone: 8
       • Backbone-side chain: 20
     • Long range restraints, | i - j | >= 5 : 69
   • Weight of restraints: 1.0 (299)
     • Intra-residue restraints, i = j : 1.0 (99)
     • Sequential restraints, | i - j | = 1 : 1.0 (103)
       • Backbone-backbone: 1.0 (34)
       • Backbone-side chain: 1.0 (57)
       • Side chain-side chain: 1.0 (12)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (28)
       • Backbone-backbone: 1.0 (8)
       • Backbone-side chain: 1.0 (20)
     • Long range restraints, | i - j | >= 5 : 1.0 (69)
   • Potential type of restraints: upper-bound-parabolic (299)
     • Intra-residue restraints, i = j : upper-bound-parabolic (99)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (103)
       • Backbone-backbone: upper-bound-parabolic (34)
       • Backbone-side chain: upper-bound-parabolic (57)
       • Side chain-side chain: upper-bound-parabolic (12)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (28)
       • Backbone-backbone: upper-bound-parabolic (8)
       • Backbone-side chain: upper-bound-parabolic (20)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (69)
   • Range of distance target values: 2.95, 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_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 58, Sequence coverage: 10.3%
     • Total number of restraints: 18
       • Long range restraints, | i - j | >= 5 : 12
       • Total disulfide bond restraints: 6
     • Weight of restraints: 1.0 (18)
       • Long range restraints, | i - j | >= 5 : 1.0 (12)
       • Total disulfide bond restraints: 1.0 (6)
     • Potential type of restraints: upper-bound-parabolic (18)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (12)
       • Total disulfide bond restraints: upper-bound-parabolic (6)
     • Range of distance target values: 2.0, 3.1 (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
     • Saveframe: DYANA/DIANA_distance_constraints_4
       • Status: Warning
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 58, Sequence coverage: 22.4%
       • Total number of restraints: 44
         • Total hydrogen bond restraints: 44
       • Weight of restraints: 1.0 (44)
         • Total hydrogen bond restraints: 1.0 (44)
       • Potential type of restraints: upper-bound-parabolic (44)
         • Total hydrogen bond restraints: upper-bound-parabolic (44)
       • 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_5
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 58, Sequence coverage: 93.1%

     110-----120-------130-------140-------150-------160-------
     MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
     ||||||| |||||||||||||||||  |||||||||||||||||||||||||||||| 
     MQTQSTC.EIPDKTSICNSDADCTP..VDTHSSGVATGRCVPFNESVKTCEVAAWCP 
     110-----120-------130-------140-------150-------160------ 
     

   • Total number of restraints: 80
     • Phi angle constraints: 40
     • Psi angle constraints: 40
   • Total number of restraints per polymer type: 80
     • Protein: 80
   • Weight of restraints: 1.0 (80)
     • Phi angle constraints: 1.0 (40)
     • Psi angle constraints: 1.0 (40)
   • Potential type of restraints: square-well-parabolic (80)
     • Phi angle constraints: square-well-parabolic (40)
     • Psi angle constraints: square-well-parabolic (40)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A