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----
SHMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
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SHMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ

Chain assignments

Content subtype: combined_19682_2miq.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 98.9%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90----
     SHMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .HMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
     

   • Total number of assignments
     • ¹H chemical shifts: 530
     • ¹³C chemical shifts: 392
     • ¹⁵N chemical shifts: 95
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         2	HIS	ND1	207.57
         2	HIS	NE2	176.941
         42	HIS	ND1	179.151
         42	HIS	NE2	176.269
         64	HIS	ND1	223.722
         64	HIS	NE2	169.705

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	537	530	98.7
         13C chemical shifts	405	392	96.8
         15N chemical shifts	93	89	95.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	188	185	98.4
         13C chemical shifts	188	183	97.3
         15N chemical shifts	85	83	97.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	349	345	98.9
         13C chemical shifts	217	209	96.3
         15N chemical shifts	8	6	75.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	49	100.0
         13C chemical shifts	49	49	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	25	100.0
         13C chemical shifts	24	18	75.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:41:CYS, CA: 59.057 ppm, CB: 31.374 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:44:CYS, CA: 59.001 ppm, CB: 31.055 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:56:CYS, CA: 60.22 ppm, CB: 31.083 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:59:CYS, CA: 58.741 ppm, CB: 33.079 ppm
       • Redox_state (pred. by CS): oxidized 31.5%, reduced 68.5%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:67:CYS, CA: 62.136 ppm, CB: 30.603 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:82:CYS, CA: 56.562 ppm, CB: 29.544 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:85:CYS, CA: 64.168 ppm, CB: 30.038 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:8:PRO, CB: 32.01 ppm, CG: 27.301 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:28:PRO, CB: 32.158 ppm, CG: 27.253 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:29:PRO, CB: 31.961 ppm, CG: 27.304 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:35:PRO, CB: 32.173 ppm, CG: 27.122 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:70:PRO, CB: 33.033 ppm, CG: 24.812 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:71:PRO, CB: 32.129 ppm, CG: 27.364 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:76:PRO, CB: 32.136 ppm, CG: 27.187 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:83:PRO, CB: 32.209 ppm, CG: 27.928 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:93:PRO, CB: 31.896 ppm, CG: 27.345 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Tautomeric state of HIS
     • A:2:HIS, CG: None ppm, CD2: 119.768 ppm, ND1: 207.57 ppm, ND2: 176.941 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): tau-tautomer
     • A:42:HIS, CG: None ppm, CD2: 120.598 ppm, ND1: 179.151 ppm, ND2: 176.269 ppm
       • Tautomeric_state (pred. by CS): biprotonated
       • Tautomeric_state (coordinates): biprotonated
     • A:64:HIS, CG: None ppm, CD2: 118.616 ppm, ND1: 223.722 ppm, ND2: 169.705 ppm
       • Tautomeric_state (pred. by CS): tau-tautomer
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:9:LEU, CD1: 24.861 ppm, CD2: 23.363 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.0%, trans 65.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unspecified gauche+ 50.0%, trans 50.0%, gauche- 0.0%
     • A:31:LEU, CD1: 24.71 ppm, CD2: 23.879 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.7%, trans 58.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:32:ILE, CD1: 12.552 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.3%, gauche- 40.9%
       • Rotameric_state (coordinates): trans
     • A:33:VAL, CG1: 21.017 ppm, CG2: 20.536 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.1%, trans 25.9%, gauche- 33.0%
       • Rotameric_state (coordinates): gauche-
     • A:36:LEU, CD1: 25.0 ppm, CD2: 23.136 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.4%, trans 68.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:40:ILE, CD1: 11.619 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 40.2%, gauche- 57.8%
       • Rotameric_state (coordinates): trans
     • A:43:ILE, CD1: 11.725 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.1%, trans 42.0%, gauche- 55.9%
       • Rotameric_state (coordinates): trans
     • A:49:VAL, CG1: 24.609 ppm, CG2: 20.69 ppm
       • Rotameric_state (pred. by CS): gauche+ 8.4%, trans 29.9%, gauche- 61.7%
       • Rotameric_state (coordinates): trans
     • A:54:LEU, CD1: 25.329 ppm, CD2: 23.775 ppm
       • Rotameric_state (pred. by CS): gauche+ 34.5%, trans 65.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:55:LEU, CD1: 24.056 ppm, CD2: 24.353 ppm
       • Rotameric_state (pred. by CS): gauche+ 53.0%, trans 47.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • A:68:LEU, CD1: 27.047 ppm, CD2: 23.456 ppm
       • Rotameric_state (pred. by CS): gauche+ 14.1%, trans 85.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:69:LEU, CD1: 25.225 ppm, CD2: 24.541 ppm
       • Rotameric_state (pred. by CS): gauche+ 43.2%, trans 56.8%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:72:LEU, CD1: 25.512 ppm, CD2: 23.305 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.9%, trans 72.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:75:ILE, CD1: 11.993 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.3%, trans 46.7%, gauche- 51.0%
       • Rotameric_state (coordinates): trans
     • A:81:LEU, CD1: 25.384 ppm, CD2: 23.526 ppm
       • Rotameric_state (pred. by CS): gauche+ 31.4%, trans 68.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:86:VAL, CG1: 21.044 ppm, CG2: 22.202 ppm
       • Rotameric_state (pred. by CS): gauche+ 41.0%, trans 43.7%, gauche- 15.3%
       • Rotameric_state (coordinates): trans
     • A:87:VAL, CG1: 21.206 ppm, CG2: 21.046 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.8%, trans 32.0%, gauche- 28.3%
       • Rotameric_state (coordinates): trans
     • A:90:VAL, CG1: 21.095 ppm, CG2: 20.691 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.5%, trans 27.8%, gauche- 31.7%
       • 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: Error
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 78.7%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90----
     SHMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
             ||| |    |     |  ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     ........LAT.T....R.....K..EPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
     

     • Entity_assembly_ID: B, Chain length: 2, Sequence coverage: 50.0%

     --
     XX
     | 
     X 
     - 
     

   • Total number of restraints: 696
     • Intra-residue restraints, i = j : 224
     • Sequential restraints, | i - j | = 1 : 214
       • Backbone-backbone: 51
       • Backbone-side chain: 133
       • Side chain-side chain: 30
     • Medium range restraints, 1 < | i - j | < 5 : 94
       • Backbone-backbone: 5
       • Backbone-side chain: 45
       • Side chain-side chain: 40
     • Long range restraints, | i - j | >= 5 : 149
     • Inter-chain restraints: 15
   • Weight of restraints: 1.0 (696)
     • Intra-residue restraints, i = j : 1.0 (224)
     • Sequential restraints, | i - j | = 1 : 1.0 (214)
       • Backbone-backbone: 1.0 (51)
       • Backbone-side chain: 1.0 (133)
       • Side chain-side chain: 1.0 (30)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (94)
       • Backbone-backbone: 1.0 (5)
       • Backbone-side chain: 1.0 (45)
       • Side chain-side chain: 1.0 (40)
     • Long range restraints, | i - j | >= 5 : 1.0 (149)
     • Inter-chain restraints: 1.0 (15)
   • Potential type of restraints: square-well-parabolic (696)
     • Intra-residue restraints, i = j : square-well-parabolic (224)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (214)
       • Backbone-backbone: square-well-parabolic (51)
       • Backbone-side chain: square-well-parabolic (133)
       • Side chain-side chain: square-well-parabolic (30)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (94)
       • Backbone-backbone: square-well-parabolic (5)
       • Backbone-side chain: square-well-parabolic (45)
       • Side chain-side chain: square-well-parabolic (40)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (149)
     • Inter-chain restraints: square-well-parabolic (15)
   • Range of distance target values: 1.21, 2.89 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
     • Chain_ID_1: B - Chain_ID_2: B
       None
     • Chain_ID_1: A - Chain_ID_2: B
   • Saveframe: CNS/XPLOR_distance_constraints_4
     • Status: Error
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 78.7%

       --------10--------20--------30--------40--------50--------60--------70--------80--------90----
       SHMSGGSPLATGTTANTRGASQKKGGEPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
               ||| |    |     |  ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
       ........LAT.T....R.....K..EPPALIVDPLMKYICHICNRGDVEESMLLCDGCDDSYHTFCLLPPLTSIPKGEWLCPRCVVEEVSKPQ
       

       • Entity_assembly_ID: B, Chain length: 2, Sequence coverage: 50.0%

       --
       XX
       | 
       X 
       - 
       

     • Total number of restraints: 696
       • Intra-residue restraints, i = j : 224
       • Sequential restraints, | i - j | = 1 : 214
         • Backbone-backbone: 51
         • Backbone-side chain: 133
         • Side chain-side chain: 30
       • Medium range restraints, 1 < | i - j | < 5 : 94
         • Backbone-backbone: 5
         • Backbone-side chain: 45
         • Side chain-side chain: 40
       • Long range restraints, | i - j | >= 5 : 149
       • Inter-chain restraints: 15
     • Weight of restraints: 1.0 (696)
       • Intra-residue restraints, i = j : 1.0 (224)
       • Sequential restraints, | i - j | = 1 : 1.0 (214)
         • Backbone-backbone: 1.0 (51)
         • Backbone-side chain: 1.0 (133)
         • Side chain-side chain: 1.0 (30)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (94)
         • Backbone-backbone: 1.0 (5)
         • Backbone-side chain: 1.0 (45)
         • Side chain-side chain: 1.0 (40)
       • Long range restraints, | i - j | >= 5 : 1.0 (149)
       • Inter-chain restraints: 1.0 (15)
     • Potential type of restraints: square-well-parabolic (696)
       • Intra-residue restraints, i = j : square-well-parabolic (224)
       • Sequential restraints, | i - j | = 1 : square-well-parabolic (214)
         • Backbone-backbone: square-well-parabolic (51)
         • Backbone-side chain: square-well-parabolic (133)
         • Side chain-side chain: square-well-parabolic (30)
       • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (94)
         • Backbone-backbone: square-well-parabolic (5)
         • Backbone-side chain: square-well-parabolic (45)
         • Side chain-side chain: square-well-parabolic (40)
       • Long range restraints, | i - j | >= 5 : square-well-parabolic (149)
       • Inter-chain restraints: square-well-parabolic (15)
     • Range of distance target values: 1.21, 2.89 (Å)
     • Histogram of distance target values
     • Histogram of discrepancy in distance target values
     • Distance restraints per residue
       • Chain_ID: A
       • Chain_ID: B
     • Distance restraints on contact map
       • Chain_ID_1: A - Chain_ID_2: A
       • Chain_ID_1: B - Chain_ID_2: B
         None
       • Chain_ID_1: A - Chain_ID_2: B

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: Warning
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 22.3%
   • Total number of restraints: 24
     • Phi angle constraints: 12
     • Psi angle constraints: 12
   • Total number of restraints per polymer type: 24
     • Protein: 24
   • Weight of restraints: 1.0 (24)
     • Phi angle constraints: 1.0 (12)
     • Psi angle constraints: 1.0 (12)
   • Potential type of restraints: square-well-parabolic (24)
     • Phi angle constraints: square-well-parabolic (12)
     • Psi angle constraints: square-well-parabolic (12)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
   • Saveframe: CNS/XPLOR_dihedral_5
     • Status: Warning
     • Experiment type: .
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 94, Sequence coverage: 22.3%
     • Total number of restraints: 24
       • Phi angle constraints: 12
       • Psi angle constraints: 12
     • Total number of restraints per polymer type: 24
       • Protein: 24
     • Weight of restraints: 1.0 (24)
       • Phi angle constraints: 1.0 (12)
       • Psi angle constraints: 1.0 (12)
     • Potential type of restraints: square-well-parabolic (24)
       • Phi angle constraints: square-well-parabolic (12)
       • Psi angle constraints: square-well-parabolic (12)
     • Plot of Phi-Psi angle restraints
     • Dihedral angle restraints per residue