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
ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK
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ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK

• Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

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LPSQAMDDLMLSPDDIEQWFTEDPG
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LPSQAMDDLMLSPDDIEQWFTEDPG

Chain assignments

Content subtype: combined_25484_2mzd.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 96.7%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90
     ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK
      |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| |||||||||||
     .TQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAY.AKHCQENK.PVPFCLNIKQK
     

   • Total number of assignments
     • ¹H chemical shifts: 486
     • ¹³C chemical shifts: 348
     • ¹⁵N chemical shifts: 74
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	557	486	87.3
         13C chemical shifts	391	348	89.0
         15N chemical shifts	105	74	70.5

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	179	165	92.2
         13C chemical shifts	180	161	89.4
         15N chemical shifts	85	74	87.1

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	378	321	84.9
         13C chemical shifts	211	187	88.6
         15N chemical shifts	20	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	43	41	95.3
         13C chemical shifts	43	39	90.7

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	17	0	0.0
         13C chemical shifts	17	0	0.0

   • Redox state of CYS
     • A:26:CYS, CA: 60.98 ppm, CB: 29.35 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:31:CYS, CA: 61.88 ppm, CB: 30.01 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:36:CYS, CA: 63.9 ppm, CB: 29.65 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:49:CYS, CA: 61.23 ppm, CB: 29.85 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:57:CYS, CA: 55.95 ppm, CB: 30.76 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:60:CYS, CA: 66.09 ppm, CB: 29.15 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:74:CYS, CA: 60.25 ppm, CB: 29.93 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:84:CYS, CA: 56.75 ppm, CB: 30.15 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:5:PRO, CB: 32.12 ppm, CG: 27.35 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:34:PRO, CB: 31.97 ppm, CG: 27.95 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:58:PRO, CB: 32.62 ppm, CG: 27.855 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:80:PRO, CB: 32.15 ppm, CG: 26.95 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:82:PRO, CB: 32.05 ppm, CG: 27.25 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:11:LEU, CD1: 24.85 ppm, CD2: 25.05 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.0%, trans 48.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:13:ILE, CD1: 13.15 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 66.7%, gauche- 30.0%
       • Rotameric_state (coordinates): trans
     • A:17:ILE, CD1: 14.45 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.2%, gauche- 6.4%
       • Rotameric_state (coordinates): trans
     • A:20:LEU, CD1: 25.55 ppm, CD2: 26.05 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.0%, trans 45.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:21:VAL, CG1: 23.58 ppm, CG2: 23.25 ppm
       • Rotameric_state (pred. by CS): gauche+ 14.3%, trans 69.3%, gauche- 16.4%
       • Rotameric_state (coordinates): trans
     • A:33:LEU, CD1: 24.35 ppm, CD2: 23.35 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.0%, trans 60.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:42:VAL, CG1: 22.86 ppm, CG2: 22.75 ppm
       • Rotameric_state (pred. by CS): gauche+ 20.5%, trans 60.7%, gauche- 18.8%
       • Rotameric_state (coordinates): trans
     • A:43:VAL, CG1: 21.75 ppm, CG2: 21.98 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.0%, trans 45.7%, gauche- 21.4%
       • Rotameric_state (coordinates): trans
     • A:59:ILE, CD1: 12.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.5%, gauche- 35.5%
       • Rotameric_state (coordinates): gauche-
     • A:63:LEU, CD1: 25.35 ppm, CD2: 24.85 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.0%, trans 55.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:64:ILE, CD1: 13.45 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.6%, trans 71.9%, gauche- 24.5%
       • Rotameric_state (coordinates): trans
     • A:66:LEU, CD1: 25.15 ppm, CD2: 24.05 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.0%, trans 61.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:81:VAL, CG1: 19.98 ppm, CG2: 24.08 ppm
       • Rotameric_state (pred. by CS): gauche+ 44.9%, trans 51.6%, gauche- 3.5%
       • Rotameric_state (coordinates): trans
     • A:85:LEU, CD1: 25.35 ppm, CD2: 24.55 ppm
       • Rotameric_state (pred. by CS): gauche+ 42.0%, trans 58.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
   • 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: B, Chain length: 25, Sequence coverage: 100.0%

     --------10--------20-----
     LPSQAMDDLMLSPDDIEQWFTEDPG
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     LPSQAMDDLMLSPDDIEQWFTEDPG
     

   • Total number of assignments
     • ¹H chemical shifts: 141
     • ¹³C chemical shifts: 94
     • ¹⁵N chemical shifts: 25
   • Completeness of assignments
     • Entity_assemble_ID: B
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	148	140	94.6
         13C chemical shifts	111	94	84.7
         15N chemical shifts	25	25	100.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	48	47	97.9
         13C chemical shifts	50	46	92.0
         15N chemical shifts	22	22	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	100	93	93.0
         13C chemical shifts	61	48	78.7
         15N chemical shifts	3	3	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	12	10	83.3
         13C chemical shifts	12	9	75.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	11	6	54.5
         13C chemical shifts	10	0	0.0
         15N chemical shifts	1	1	100.0

   • Peptide bond of PRO
     • B:2:PRO, CB: 31.85 ppm, CG: 27.15 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • B:13:PRO, CB: 31.76 ppm, CG: 27.45 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • B:24:PRO, CB: 31.95 ppm, CG: 27.45 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • B:1:LEU, CD1: 23.35 ppm, CD2: 24.95 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.0%, trans 34.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • B:9:LEU, CD1: 25.52 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 44.9%, trans 55.1%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • B:11:LEU, CD1: 23.65 ppm, CD2: 25.25 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.0%, trans 34.0%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche-
     • B:16:ILE, CD1: 13.81 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 78.1%, gauche- 18.0%
       • Rotameric_state (coordinates): gauche-
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: B

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: 90, Sequence coverage: 97.8%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90
     ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||
     .TQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENK.PVPFCLNIKQK
     

     • Entity_assembly_ID: B, Chain length: 25, Sequence coverage: 96.0%

     --------10--------20-----
     LPSQAMDDLMLSPDDIEQWFTEDPG
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     .PSQAMDDLMLSPDDIEQWFTEDPG
     

   • Total number of restraints: 2421
     • Intra-residue restraints, i = j : 681
     • Sequential restraints, | i - j | = 1 : 639
       • Backbone-backbone: 180
       • Backbone-side chain: 354
       • Side chain-side chain: 105
     • Medium range restraints, 1 < | i - j | < 5 : 730
       • Backbone-backbone: 156
       • Backbone-side chain: 321
       • Side chain-side chain: 253
     • Long range restraints, | i - j | >= 5 : 326
     • Inter-chain restraints: 35
     • Symmetric restraints: 10
   • Weight of restraints: 1.0 (2421)
     • Intra-residue restraints, i = j : 1.0 (681)
     • Sequential restraints, | i - j | = 1 : 1.0 (639)
       • Backbone-backbone: 1.0 (180)
       • Backbone-side chain: 1.0 (354)
       • Side chain-side chain: 1.0 (105)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (730)
       • Backbone-backbone: 1.0 (156)
       • Backbone-side chain: 1.0 (321)
       • Side chain-side chain: 1.0 (253)
     • Long range restraints, | i - j | >= 5 : 1.0 (326)
     • Inter-chain restraints: 1.0 (35)
     • Symmetric restraints: 1.0 (10)
   • Potential type of restraints: square-well-parabolic (2421)
     • Intra-residue restraints, i = j : square-well-parabolic (681)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (639)
       • Backbone-backbone: square-well-parabolic (180)
       • Backbone-side chain: square-well-parabolic (354)
       • Side chain-side chain: square-well-parabolic (105)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (730)
       • Backbone-backbone: square-well-parabolic (156)
       • Backbone-side chain: square-well-parabolic (321)
       • Side chain-side chain: square-well-parabolic (253)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (326)
     • Inter-chain restraints: square-well-parabolic (35)
     • Symmetric restraints: square-well-parabolic (10)
   • Range of distance target values: 2.2, 5.35 (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
     • Chain_ID_1: A - Chain_ID_2: B
   • Saveframe: CNS/XPLOR_distance_constraints_3
     • Status: OK
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: B, Chain length: 25, Sequence coverage: 56.0%

       --------10--------20-----
       LPSQAMDDLMLSPDDIEQWFTEDPG
       |   ||  ||| |  |||  |||| 
       L...AM..LML.P..IEQ..TEDP 
       --------10--------20---- 
       

     • Total number of restraints: 34
       • Intra-residue restraints, i = j : 29
       • Sequential restraints, | i - j | = 1 : 5
         • Backbone-backbone: 1
         • Backbone-side chain: 2
         • Side chain-side chain: 2
     • Weight of restraints: 1.0 (34)
       • Intra-residue restraints, i = j : 1.0 (29)
       • Sequential restraints, | i - j | = 1 : 1.0 (5)
         • Backbone-backbone: 1.0 (1)
         • Backbone-side chain: 1.0 (2)
         • Side chain-side chain: 1.0 (2)
     • Potential type of restraints: square-well-parabolic (34)
       • Intra-residue restraints, i = j : square-well-parabolic (29)
       • Sequential restraints, | i - j | = 1 : square-well-parabolic (5)
         • Backbone-backbone: square-well-parabolic (1)
         • Backbone-side chain: square-well-parabolic (2)
         • Side chain-side chain: square-well-parabolic (2)
     • Range of distance target values: 2.6, 4.65 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
         None
       • Chain_ID: B
     • Distance restraints on contact map
       • Chain_ID_1: B - Chain_ID_2: B
     • Saveframe: CNS/XPLOR_distance_constraints_5
       • Status: Warning
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 62.2%

         --------10--------20--------30--------40--------50--------60--------70--------80--------90
         ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK
             ||||||||||||||||||||         ||||||||||||||| ||  ||  |||||||||||||||        |   |     
         ....PGDSRRLSIQRAIQSLVHAA.........PSCQKMKRVVQHTKG.KR..NG..PICKQLIALAAYHAK........V...L     
         --------10--------20--------30--------40--------50--------60--------70--------80-----     
         

         • Entity_assembly_ID: B, Chain length: 25, Sequence coverage: 24.0%
       • Total number of restraints: 88
         • Total hydrogen bond restraints: 88
           • O...H-x: 44
           • O...h-N: 44
       • Weight of restraints: 1.0 (88)
         • Total hydrogen bond restraints: 1.0 (88)
           • O...H-x: 1.0 (44)
           • O...h-N: 1.0 (44)
       • Potential type of restraints: square-well-parabolic (88)
         • Total hydrogen bond restraints: square-well-parabolic (88)
           • O...H-x: square-well-parabolic (44)
           • O...h-N: square-well-parabolic (44)
       • Range of distance target values: 1.9, 2.7 (Å)
       • Histogram of 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

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_4
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 93.3%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90
     ATQSPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTNGGCPICKQLIALAAYHAKHCQENKCPVPFCLNIKQK
        ||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||  ||||||||||
     ...SPGDSRRLSIQRAIQSLVHAAQCRNANCSLPSCQKMKRVVQHTKGCKRKTN.GCPICKQLIALAAYHAKHCQENK..VPFCLNIKQK
     

     • Entity_assembly_ID: B, Chain length: 25, Sequence coverage: 76.0%

     --------10--------20-----
     LPSQAMDDLMLSPDDIEQWFTEDPG
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     .....MDDLMLSPDDIEQWFTEDP 
     --------10--------20---- 
     

   • Total number of restraints: 180
     • Phi angle constraints: 90
     • Psi angle constraints: 90
   • Total number of restraints per polymer type: 180
     • Protein: 180
   • Weight of restraints: 1.0 (180)
     • Phi angle constraints: 1.0 (90)
     • Psi angle constraints: 1.0 (90)
   • Potential type of restraints: square-well-parabolic (180)
     • Phi angle constraints: square-well-parabolic (90)
     • Psi angle constraints: square-well-parabolic (90)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A
     • Chain_ID: B