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

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GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
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GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
--------10--------20--------30--------40-------

Chain assignments

Content subtype: combined_18004_4a24.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 97.9%

     --500-----510-------520-------530-------540----
     GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
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     .AMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
     

   • Total number of assignments
     • ¹H chemical shifts: 258
     • ¹³C chemical shifts: 179
     • ¹⁵N chemical shifts: 52
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	267	258	96.6
         13C chemical shifts	190	179	94.2
         15N chemical shifts	56	52	92.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	98	94	95.9
         13C chemical shifts	94	88	93.6
         15N chemical shifts	47	45	95.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	169	164	97.0
         13C chemical shifts	96	91	94.8
         15N chemical shifts	9	7	77.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	11	84.6
         13C chemical shifts	13	10	76.9

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	20	95.2
         13C chemical shifts	20	19	95.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:504:CYS, CA: 58.679 ppm, CB: 30.583 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:507:CYS, CA: 58.809 ppm, CB: 34.123 ppm
       • Redox_state (pred. by CS): oxidized 69.9%, reduced 30.1%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:515:CYS, CA: 60.292 ppm, CB: 30.453 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:518:CYS, CA: 57.575 ppm, CB: 33.559 ppm
       • Redox_state (pred. by CS): oxidized 64.4%, reduced 35.6%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:524:CYS, CA: 59.726 ppm, CB: 31.425 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:528:CYS, CA: 65.567 ppm, CB: 31.561 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:540:CYS, CA: 61.874 ppm, CB: 29.515 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Tautomeric state of HIS
     • A:519:HIS, CG: None ppm, CD2: 120.466 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 84.9%, tau-tautomer 12.5%, pi-tautomer 2.7%
       • Tautomeric_state (coordinates): biprotonated
     • A:536:HIS, CG: None ppm, CD2: 120.466 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 84.9%, tau-tautomer 12.5%, pi-tautomer 2.7%
       • Tautomeric_state (coordinates): pi-tautomer
     • A:538:HIS, CG: None ppm, CD2: 120.37 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 84.1%, tau-tautomer 13.5%, pi-tautomer 2.4%
       • Tautomeric_state (coordinates): tau-tautomer
   • Rotameric state of ILE , LEU, and VAL
     • A:505:VAL, CG1: 21.95 ppm, CG2: 21.473 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.9%, trans 40.2%, gauche- 28.9%
       • Rotameric_state (coordinates): gauche+
     • A:521:VAL, CG1: 19.89 ppm, CG2: 21.715 ppm
       • Rotameric_state (pred. by CS): gauche+ 56.9%, trans 30.3%, gauche- 12.8%
       • Rotameric_state (coordinates): gauche-
     • A:539:ILE, CD1: 13.98 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.1%, gauche- 14.9%
       • Rotameric_state (coordinates): gauche+
   • 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: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 95.7%

     --500-----510-------520-------530-------540----
     GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
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     .AMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQS 
     --500-----510-------520-------530-------540--- 
     

   • Total number of restraints: 1035
     • Intra-residue restraints, i = j : 280
     • Sequential restraints, | i - j | = 1 : 321
       • Backbone-backbone: 58
       • Backbone-side chain: 215
       • Side chain-side chain: 48
     • Medium range restraints, 1 < | i - j | < 5 : 218
       • Backbone-backbone: 53
       • Backbone-side chain: 94
       • Side chain-side chain: 71
     • Long range restraints, | i - j | >= 5 : 216
   • Weight of restraints: 1.0 (1035)
     • Intra-residue restraints, i = j : 1.0 (280)
     • Sequential restraints, | i - j | = 1 : 1.0 (321)
       • Backbone-backbone: 1.0 (58)
       • Backbone-side chain: 1.0 (215)
       • Side chain-side chain: 1.0 (48)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (218)
       • Backbone-backbone: 1.0 (53)
       • Backbone-side chain: 1.0 (94)
       • Side chain-side chain: 1.0 (71)
     • Long range restraints, | i - j | >= 5 : 1.0 (216)
   • Potential type of restraints: square-well-parabolic (1035)
     • Intra-residue restraints, i = j : square-well-parabolic (280)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (321)
       • Backbone-backbone: square-well-parabolic (58)
       • Backbone-side chain: square-well-parabolic (215)
       • Side chain-side chain: square-well-parabolic (48)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (218)
       • Backbone-backbone: square-well-parabolic (53)
       • Backbone-side chain: square-well-parabolic (94)
       • Side chain-side chain: square-well-parabolic (71)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (216)
   • Range of distance target values: 2.15, 4.15 (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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 89.4%

     --500-----510-------520-------530-------540----
     GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
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     ..MEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICG   
     --500-----510-------520-------530-------540-   
     

   • Total number of restraints: 62
     • Phi angle constraints: 32
     • Psi angle constraints: 30
   • Total number of restraints per polymer type: 62
     • Protein: 62
   • Weight of restraints: 1.0 (62)
     • Phi angle constraints: 1.0 (32)
     • Psi angle constraints: 1.0 (30)
   • Potential type of restraints: square-well-parabolic (62)
     • Phi angle constraints: square-well-parabolic (32)
     • Psi angle constraints: square-well-parabolic (30)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A

RDC restraints

1. Saveframe: CNS/XPLOR_dipolar_coupling_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 83.0%

     --500-----510-------520-------530-------540----
     GAMEQSCVNCGREAMSECTGCHKVNYCSTFCQRKDWKDHQHICGQSA
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     ...EQ.CVN..REAMSECTGC.KVNYCSTFCQRKDWKDHQHICGQS 
     --500-----510-------520-------530-------540--- 
     

   • Total number of restraints: 63
     • H-N bond vectors: 27
     • C-N bond vectors: 9
     • H-C bond vectors: 9
     • HA-CA bond vectors: 18
   • Potential type of restraints: undefined (63)
     • H-N bond vectors: undefined (27)
     • C-N bond vectors: undefined (9)
     • H-C bond vectors: undefined (9)
     • HA-CA bond vectors: undefined (18)
   • Range of observed RDC values: 100.0, -100.0 (Hz)
   • RDC restraints per residue
     • Chain_ID: A
       None