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-----
GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
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GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
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Chain assignments

Content subtype: combined_26691_2n94.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 100.0%

     -----------10--------20--------30--------40-----
     GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
     ||||||||||||||||||||||||||||||||||||||||||||||||
     GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
     

   • Total number of assignments
     • ¹H chemical shifts: 261
     • ¹³C chemical shifts: 183
     • ¹⁵N chemical shifts: 41
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         33	HIS	ND1	216.421
         33	HIS	NE2	174.615

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	286	261	91.3
         13C chemical shifts	208	183	88.0
         15N chemical shifts	51	39	76.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	98	85	86.7
         13C chemical shifts	96	81	84.4
         15N chemical shifts	46	36	78.3

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	188	176	93.6
         13C chemical shifts	112	102	91.1
         15N chemical shifts	5	3	60.0

       • Methyl group atoms

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

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	10	66.7
         13C chemical shifts	15	6	40.0

   • Redox state of CYS
     • A:5:CYS, CA: 60.16 ppm, CB: 32.053 ppm
       • Redox_state (pred. by CS): oxidized 4.2%, reduced 95.8%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:8:CYS, CA: 59.518 ppm, CB: 32.011 ppm
       • Redox_state (pred. by CS): oxidized 5.8%, reduced 94.2%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:17:CYS, CA: 56.578 ppm, CB: 30.532 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:20:CYS, CA: 58.642 ppm, CB: 32.047 ppm
       • Redox_state (pred. by CS): oxidized 9.9%, reduced 90.1%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:25:CYS, CA: 60.01 ppm, CB: 35.179 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:29:CYS, CA: 66.081 ppm, CB: 30.949 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:39:CYS, CA: 58.346 ppm, CB: 30.842 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:-1:PRO, CB: 32.19 ppm, CG: 26.959 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:18:PRO, CB: 32.521 ppm, CG: 27.458 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:33:HIS, CG: None ppm, CD2: 120.098 ppm, ND1: 216.421 ppm, ND2: 174.615 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: 20.351 ppm, CG2: 21.552 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.2%, trans 32.2%, gauche- 16.6%
       • Rotameric_state (coordinates): trans
     • A:4:LEU, CD1: 25.17 ppm, CD2: 22.316 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.5%, trans 78.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:7:VAL, CG1: 21.612 ppm, CG2: 21.539 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.9%, trans 39.6%, gauche- 25.5%
       • Rotameric_state (coordinates): trans
     • A:10:ILE, CD1: 13.389 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.8%, gauche- 25.7%
       • Rotameric_state (coordinates): gauche+
     • A:21:LEU, CD1: 25.067 ppm, CD2: 22.768 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.0%, trans 73.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:22:VAL, CG1: 24.648 ppm, CG2: 20.227 ppm
       • Rotameric_state (pred. by CS): gauche+ 7.4%, trans 23.3%, gauche- 69.3%
       • Rotameric_state (coordinates): gauche+
     • A:27:LEU, CD1: 24.339 ppm, CD2: 23.319 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.8%, trans 60.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A
2. Saveframe: assigned_chem_shift_list_2
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 97.9%

     -----------10--------20--------30--------40-----
     GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
      |||||||||||||||||||||||||||||||||||||||||||||||
     .PHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
     

   • Total number of assignments
     • ¹H chemical shifts: 248
     • ¹³C chemical shifts: 186
     • ¹⁵N chemical shifts: 43
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         33	HIS	ND1	192.608
         33	HIS	NE2	180.044

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	286	248	86.7
         13C chemical shifts	208	186	89.4
         15N chemical shifts	51	41	80.4

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	98	83	84.7
         13C chemical shifts	96	90	93.8
         15N chemical shifts	46	38	82.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	188	165	87.8
         13C chemical shifts	112	96	85.7
         15N chemical shifts	5	3	60.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	19	18	94.7
         13C chemical shifts	19	18	94.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	15	10	66.7
         13C chemical shifts	15	6	40.0

   • Redox state of CYS
     • A:5:CYS, CA: 59.794 ppm, CB: 31.932 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:8:CYS, CA: 59.349 ppm, CB: 31.791 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:17:CYS, CA: 56.122 ppm, CB: 30.334 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:20:CYS, CA: 58.389 ppm, CB: 31.862 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:25:CYS, CA: 59.599 ppm, CB: 35.046 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:29:CYS, CA: 65.858 ppm, CB: 30.795 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:39:CYS, CA: 57.896 ppm, CB: 30.839 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:-1:PRO, CB: 32.094 ppm, CG: 26.848 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:18:PRO, CB: 32.33 ppm, CG: 27.342 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:33:HIS, CG: None ppm, CD2: 120.507 ppm, ND1: 192.608 ppm, ND2: 180.044 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): pi-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:3:VAL, CG1: None ppm, CG2: 21.352 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.7%, trans 35.0%, gauche- 27.3%
       • Rotameric_state (coordinates): trans
     • A:4:LEU, CD1: 24.974 ppm, CD2: 22.044 ppm
       • Rotameric_state (pred. by CS): gauche+ 20.7%, trans 79.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:7:VAL, CG1: 21.598 ppm, CG2: 21.397 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.1%, trans 37.8%, gauche- 27.1%
       • Rotameric_state (coordinates): trans
     • A:10:ILE, CD1: 13.313 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.5%, gauche- 27.0%
       • Rotameric_state (coordinates): gauche+
     • A:21:LEU, CD1: 24.911 ppm, CD2: 22.491 ppm
       • Rotameric_state (pred. by CS): gauche+ 25.8%, trans 74.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:22:VAL, CG1: 20.199 ppm, CG2: 24.549 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.3%, trans 57.9%, gauche- 2.8%
       • Rotameric_state (coordinates): gauche+
     • A:27:LEU, CD1: 24.287 ppm, CD2: 23.064 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.8%, trans 62.2%, gauche- 0.0%
       • 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: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 95.8%

     -----------10--------20--------30--------40-----
     GPHMAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQTHD
     || ||||||||||||||||||||||||||||||||||||||||||| |
     GP.MAVLCGVCGIKEFKYKCPRCLVQTCSLECSKKHKTRDNCSGQT.D
     

   • Total number of restraints: 1227
     • Intra-residue restraints, i = j : 304
     • Sequential restraints, | i - j | = 1 : 323
       • Backbone-backbone: 59
       • Backbone-side chain: 178
       • Side chain-side chain: 86
     • Medium range restraints, 1 < | i - j | < 5 : 227
       • Backbone-backbone: 38
       • Backbone-side chain: 103
       • Side chain-side chain: 86
     • Long range restraints, | i - j | >= 5 : 373
   • Weight of restraints: 1.0 (1227)
     • Intra-residue restraints, i = j : 1.0 (304)
     • Sequential restraints, | i - j | = 1 : 1.0 (323)
       • Backbone-backbone: 1.0 (59)
       • Backbone-side chain: 1.0 (178)
       • Side chain-side chain: 1.0 (86)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (227)
       • Backbone-backbone: 1.0 (38)
       • Backbone-side chain: 1.0 (103)
       • Side chain-side chain: 1.0 (86)
     • Long range restraints, | i - j | >= 5 : 1.0 (373)
   • Potential type of restraints: square-well-parabolic (1227)
     • Intra-residue restraints, i = j : square-well-parabolic (304)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (323)
       • Backbone-backbone: square-well-parabolic (59)
       • Backbone-side chain: square-well-parabolic (178)
       • Side chain-side chain: square-well-parabolic (86)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (227)
       • Backbone-backbone: square-well-parabolic (38)
       • Backbone-side chain: square-well-parabolic (103)
       • Side chain-side chain: square-well-parabolic (86)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (373)
   • Range of distance target values: 1.25, 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
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: Error
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 16.7%
       • Entity_assembly_ID: B, Chain length: 2, Sequence coverage: 50.0%

       --
       XX
       | 
       X 
       - 
       

     • Total number of restraints: 27
       • Medium range restraints, 1 < | i - j | < 5 : 3
       • Long range restraints, | i - j | >= 5 : 9
       • Inter-chain restraints: 15
     • Weight of restraints: 1.0 (27)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (3)
       • Long range restraints, | i - j | >= 5 : 1.0 (9)
       • Inter-chain restraints: 1.0 (15)
     • Potential type of restraints: square-well-parabolic (27)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (3)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (9)
       • Inter-chain restraints: square-well-parabolic (15)
     • Range of distance target values: 1.05, 1.98 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
     • Distance restraints on contact map
       • Chain_ID_1: B - Chain_ID_2: B
         None

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: Warning
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 16.7%
   • Total number of restraints: 9
     • Chi1 angle constraints: 8
     • Chi2 angle constraints: 1
   • Total number of restraints per polymer type: 9
     • Protein: 9
   • Weight of restraints: 1.0 (9)
     • Chi1 angle constraints: 1.0 (8)
     • Chi2 angle constraints: 1.0 (1)
   • Potential type of restraints: square-well-parabolic (9)
     • Chi1 angle constraints: square-well-parabolic (8)
     • Chi2 angle constraints: square-well-parabolic (1)
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue