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----
AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
||||||||||||||||||||||||||||||||||||||||||||
AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC

Chain assignments

Content subtype: combined_17547_2lb7.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     ||||||||||||||||||||||||||||||||||||||||||||
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     

   • Total number of assignments
     • ¹H chemical shifts: 229
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         12	LYS	HZ1	7.57149
         12	LYS	HZ2	7.57149
         12	LYS	HZ3	7.57149
         21	LYS	HZ1	7.47449
         21	LYS	HZ2	7.47449
         21	LYS	HZ3	7.47449

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	226	223	98.7

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	96	93	96.9

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	130	130	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	7	100.0

       • Aromatic group atoms

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

   • 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: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     ||||||||||||||||||||||||||||||||||||||||||||
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     

   • Total number of restraints: 258
     • Intra-residue restraints, i = j : 101
     • Sequential restraints, | i - j | = 1 : 109
       • Backbone-backbone: 62
       • Backbone-side chain: 42
       • Side chain-side chain: 5
     • Medium range restraints, 1 < | i - j | < 5 : 19
       • Backbone-backbone: 10
       • Backbone-side chain: 1
       • Side chain-side chain: 8
     • Long range restraints, | i - j | >= 5 : 29
   • Weight of restraints: 1.0 (258)
     • Intra-residue restraints, i = j : 1.0 (101)
     • Sequential restraints, | i - j | = 1 : 1.0 (109)
       • Backbone-backbone: 1.0 (62)
       • Backbone-side chain: 1.0 (42)
       • Side chain-side chain: 1.0 (5)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (19)
       • Backbone-backbone: 1.0 (10)
       • Backbone-side chain: 1.0 (1)
       • Side chain-side chain: 1.0 (8)
     • Long range restraints, | i - j | >= 5 : 1.0 (29)
   • Potential type of restraints: upper-bound-parabolic (258)
     • Intra-residue restraints, i = j : upper-bound-parabolic (101)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (109)
       • Backbone-backbone: upper-bound-parabolic (62)
       • Backbone-side chain: upper-bound-parabolic (42)
       • Side chain-side chain: upper-bound-parabolic (5)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (19)
       • Backbone-backbone: upper-bound-parabolic (10)
       • Backbone-side chain: upper-bound-parabolic (1)
       • Side chain-side chain: upper-bound-parabolic (8)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (29)
   • Range of distance target values: 2.4, 7.53 (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_6
     • Status: Warning
     • Experiment type: disulfide_bond
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 22.7%
     • Total number of restraints: 30
       • Medium range restraints, 1 < | i - j | < 5 : 4
       • Long range restraints, | i - j | >= 5 : 16
       • Total disulfide bond restraints: 10
         • S...S (too close!): 2
         • Long range: 8
           • S...S (too close!): 8
     • Weight of restraints: 1.0 (30)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (4)
       • Long range restraints, | i - j | >= 5 : 1.0 (16)
       • Total disulfide bond restraints: 1.0 (10)
         • S...S (too close!): 1.0 (2)
         • Long range: 1.0 (8)
           • S...S (too close!): 1.0 (8)
     • Potential type of restraints: upper-bound-parabolic (30)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (4)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (16)
       • Total disulfide bond restraints: upper-bound-parabolic (10)
         • S...S (too close!): upper-bound-parabolic (2)
         • Long range: upper-bound-parabolic (8)
           • S...S (too close!): upper-bound-parabolic (8)
     • 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_5
       • Status: Warning
       • Experiment type: hbond
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 59.1%

         --------10--------20--------30--------40----
         AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
          | ||  | ||    | |||| |||| || |||  | ||| | |
         .Q.CG..A.GA....C.CCGK.GFCG.GD.YCG..S.QSQ.R.C
         

       • Total number of restraints: 120
         • Medium range restraints, 1 < | i - j | < 5 : 16
           • Backbone-backbone: 16
         • Long range restraints, | i - j | >= 5 : 24
         • Total hydrogen bond restraints: 80
           • O...H-x: 9
           • O...h-N: 9
           • O...H-x (too close!): 9
           • O...h-N (too close!): 9
           • Long range: 44
             • O...H-x: 11
             • O...h-N: 11
             • O...H-x (too close!): 11
             • O...h-N (too close!): 11
       • Weight of restraints: 1.0 (120)
         • Medium range restraints, 1 < | i - j | < 5 : 1.0 (16)
           • Backbone-backbone: 1.0 (16)
         • Long range restraints, | i - j | >= 5 : 1.0 (24)
         • Total hydrogen bond restraints: 1.0 (80)
           • O...H-x: 1.0 (9)
           • O...h-N: 1.0 (9)
           • O...H-x (too close!): 1.0 (9)
           • O...h-N (too close!): 1.0 (9)
           • Long range: 1.0 (44)
             • O...H-x: 1.0 (11)
             • O...h-N: 1.0 (11)
             • O...H-x (too close!): 1.0 (11)
             • O...h-N (too close!): 1.0 (11)
       • Potential type of restraints: upper-bound-parabolic (120)
         • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (16)
           • Backbone-backbone: upper-bound-parabolic (16)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (24)
         • Total hydrogen bond restraints: upper-bound-parabolic (80)
           • O...H-x: upper-bound-parabolic (9)
           • O...h-N: upper-bound-parabolic (9)
           • O...H-x (too close!): upper-bound-parabolic (9)
           • O...h-N (too close!): upper-bound-parabolic (9)
           • Long range: upper-bound-parabolic (44)
             • O...H-x: upper-bound-parabolic (11)
             • O...h-N: upper-bound-parabolic (11)
             • O...H-x (too close!): upper-bound-parabolic (11)
             • O...h-N (too close!): upper-bound-parabolic (11)
       • Range of distance target values: 1.7, 3.5 (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

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_4
   • Status: Warning
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     ||||||||||||||||||||||||||||||||||||||||||||
     AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
     

   • Total number of restraints: 124
     • Phi angle constraints: 51
     • Chi1 angle constraints: 24
     • Psi angle constraints: 41
     • Chi2 angle constraints: 8
   • Total number of restraints per polymer type: 124
     • Protein: 124
   • Weight of restraints: 1.0 (124)
     • Phi angle constraints: 1.0 (51)
     • Chi1 angle constraints: 1.0 (24)
     • Psi angle constraints: 1.0 (41)
     • Chi2 angle constraints: 1.0 (8)
   • Potential type of restraints: square-well-parabolic (124)
     • Phi angle constraints: square-well-parabolic (51)
     • Chi1 angle constraints: square-well-parabolic (24)
     • Psi angle constraints: square-well-parabolic (41)
     • Chi2 angle constraints: square-well-parabolic (8)
   • Plot of Phi-Psi angle restraints
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A
   • Saveframe: DYANA/DIANA_dihedral_8
     • Status: OK
     • Experiment type: .
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 44, Sequence coverage: 97.7%

       --------10--------20--------30--------40----
       AQRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
        |||||||||||||||||||||||||||||||||||||||||||
       .QRCGDQARGAKCPNCLCCGKYGFCGSGDAYCGAGSCQSQCRGC
       

     • Total number of restraints: 64
       • Chi1 angle constraints: 27
       • Phi angle constraints: 37
     • Total number of restraints per polymer type: 64
       • Protein: 64
     • Weight of restraints: 1.0 (64)
       • Chi1 angle constraints: 1.0 (27)
       • Phi angle constraints: 1.0 (37)
     • Potential type of restraints: square-well-parabolic (64)
       • Chi1 angle constraints: square-well-parabolic (27)
       • Phi angle constraints: square-well-parabolic (37)
     • Dihedral angle restraints per residue
       • Chain_ID: A