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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RPRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYSGCGGNANRFRTIDECNRTCVG
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RPRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYSGCGGNANRFRTIDECNRTCVG

Chain assignments

Content subtype: combined_19287_2m99.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 93.0%

     --------10--------20--------30--------40--------50-------
     RPRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYSGCGGNANRFRTIDECNRTCVG
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     RPRFCELAPSAG.CFAFVPSYYYNQYSNTCHSFTY...GGNANRFRTIDECNRTCVG
     

   • Total number of assignments
     • ¹H chemical shifts: 300
     • ¹³C chemical shifts: 184
     • ¹⁵N chemical shifts: 58
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	326	299	91.7
         13C chemical shifts	246	184	74.8
         15N chemical shifts	65	58	89.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	116	105	90.5
         13C chemical shifts	114	106	93.0
         15N chemical shifts	54	49	90.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	210	194	92.4
         13C chemical shifts	132	78	59.1
         15N chemical shifts	11	9	81.8

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	16	100.0
         13C chemical shifts	16	14	87.5

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	47	41	87.2
         13C chemical shifts	47	0	0.0

   • Redox state of CYS
     • A:5:CYS, CA: 57.96 ppm, CB: 39.21 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 59.75 ppm, CB: 39.13 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:30:CYS, CA: 57.75 ppm, CB: 50.68 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:51:CYS, CA: 59.12 ppm, CB: 43.0 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:55:CYS, CA: 54.23 ppm, CB: 42.93 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:2:PRO, CB: 32.05 ppm, CG: 27.63 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:9:PRO, CB: 30.36 ppm, CG: 26.24 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:19:PRO, CB: 31.71 ppm, CG: 27.37 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:7:LEU, CD1: 21.95 ppm, CD2: 26.17 ppm
       • Rotameric_state (pred. by CS): gauche+ 92.2%, trans 7.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:48:ILE, CD1: 13.23 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.1%, gauche- 28.5%
       • Rotameric_state (coordinates): trans
     • A:56:VAL, CG1: 21.0 ppm, CG2: 22.71 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.9%, trans 48.7%, gauche- 11.4%
       • 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: DYANA/DIANA_distance_constraints_2
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 93.0%

     --------10--------20--------30--------40--------50-------
     RPRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYSGCGGNANRFRTIDECNRTCVG
     |||||||||||| ||||||||||||||||||||||   |||||||||||||||||||
     RPRFCELAPSAG.CFAFVPSYYYNQYSNTCHSFTY...GGNANRFRTIDECNRTCVG
     

   • Total number of restraints: 1361
     • Intra-residue restraints, i = j : 156
     • Sequential restraints, | i - j | = 1 : 394
       • Backbone-backbone: 86
       • Backbone-side chain: 243
       • Side chain-side chain: 63
     • Medium range restraints, 1 < | i - j | < 5 : 332
       • Backbone-backbone: 65
       • Backbone-side chain: 174
       • Side chain-side chain: 93
     • Long range restraints, | i - j | >= 5 : 467
     • Total hydrogen bond restraints: 12
       • O...H-x: 2
       • O...h-N: 2
       • Long range: 8
         • O...H-x: 4
         • O...h-N: 4
   • Weight of restraints: 1.0 (1361)
     • Intra-residue restraints, i = j : 1.0 (156)
     • Sequential restraints, | i - j | = 1 : 1.0 (394)
       • Backbone-backbone: 1.0 (86)
       • Backbone-side chain: 1.0 (243)
       • Side chain-side chain: 1.0 (63)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (332)
       • Backbone-backbone: 1.0 (65)
       • Backbone-side chain: 1.0 (174)
       • Side chain-side chain: 1.0 (93)
     • Long range restraints, | i - j | >= 5 : 1.0 (467)
     • Total hydrogen bond restraints: 1.0 (12)
       • O...H-x: 1.0 (2)
       • O...h-N: 1.0 (2)
       • Long range: 1.0 (8)
         • O...H-x: 1.0 (4)
         • O...h-N: 1.0 (4)
   • Potential type of restraints: upper-bound-parabolic (1361)
     • Intra-residue restraints, i = j : upper-bound-parabolic (156)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (394)
       • Backbone-backbone: upper-bound-parabolic (86)
       • Backbone-side chain: upper-bound-parabolic (243)
       • Side chain-side chain: upper-bound-parabolic (63)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (332)
       • Backbone-backbone: upper-bound-parabolic (65)
       • Backbone-side chain: upper-bound-parabolic (174)
       • Side chain-side chain: upper-bound-parabolic (93)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (467)
     • Total hydrogen bond restraints: upper-bound-parabolic (12)
       • O...H-x: upper-bound-parabolic (2)
       • O...h-N: upper-bound-parabolic (2)
       • Long range: upper-bound-parabolic (8)
         • O...H-x: upper-bound-parabolic (4)
         • O...h-N: upper-bound-parabolic (4)
   • Range of distance target values: 2.0, 6.0 (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_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 10.5%
     • Total number of restraints: 3
       • Total disulfide bond restraints: 3
     • Weight of restraints: 1.0 (3)
       • Total disulfide bond restraints: 1.0 (3)
     • Potential type of restraints: upper-bound-parabolic (3)
       • Total disulfide bond restraints: upper-bound-parabolic (3)
     • Range of distance target values: 2.3, 2.3 (Å)
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
     • Saveframe: DYANA/DIANA_distance_constraints_6
       • Status: Warning
       • Experiment type: undefined
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 10.5%
       • Total number of restraints: 3
         • Total disulfide bond restraints: 3
       • Weight of restraints: 1.0 (3)
         • Total disulfide bond restraints: 1.0 (3)
       • Potential type of restraints: upper-bound-parabolic (3)
         • Total disulfide bond restraints: upper-bound-parabolic (3)
       • Range of distance target values: 1.8, 1.8 (Å)
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map
       • Saveframe: DYANA/DIANA_distance_constraints_4
         • Status: OK
         • Experiment type: noe
         • Sequence coverage of experimental data
           • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 45.6%
         • Total number of restraints: 153
           • Intra-residue restraints, i = j : 5
           • Sequential restraints, | i - j | = 1 : 9
             • Backbone-backbone: 5
             • Backbone-side chain: 1
             • Side chain-side chain: 3
           • Medium range restraints, 1 < | i - j | < 5 : 34
             • Backbone-backbone: 18
             • Backbone-side chain: 6
             • Side chain-side chain: 10
           • Long range restraints, | i - j | >= 5 : 105
         • Weight of restraints: 1.0 (153)
           • Intra-residue restraints, i = j : 1.0 (5)
           • Sequential restraints, | i - j | = 1 : 1.0 (9)
             • Backbone-backbone: 1.0 (5)
             • Backbone-side chain: 1.0 (1)
             • Side chain-side chain: 1.0 (3)
           • Medium range restraints, 1 < | i - j | < 5 : 1.0 (34)
             • Backbone-backbone: 1.0 (18)
             • Backbone-side chain: 1.0 (6)
             • Side chain-side chain: 1.0 (10)
           • Long range restraints, | i - j | >= 5 : 1.0 (105)
         • Potential type of restraints: upper-bound-parabolic (153)
           • Intra-residue restraints, i = j : upper-bound-parabolic (5)
           • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (9)
             • Backbone-backbone: upper-bound-parabolic (5)
             • Backbone-side chain: upper-bound-parabolic (1)
             • Side chain-side chain: upper-bound-parabolic (3)
           • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (34)
             • Backbone-backbone: upper-bound-parabolic (18)
             • Backbone-side chain: upper-bound-parabolic (6)
             • Side chain-side chain: upper-bound-parabolic (10)
           • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (105)
         • Range of distance target values: 0.0, 7.0 (Å)
         • Histogram of 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: 57, Sequence coverage: 24.6%
           • Total number of restraints: 20
             • Total hydrogen bond restraints: 20
               • O...H-x: 4
               • O...h-N: 4
               • O...H-x (too close!): 2
               • O...h-N (too close!): 2
               • Long range: 8
                 • O...H-x (too close!): 4
                 • O...h-N (too close!): 4
           • Weight of restraints: 1.0 (20)
             • Total hydrogen bond restraints: 1.0 (20)
               • O...H-x: 1.0 (4)
               • O...h-N: 1.0 (4)
               • O...H-x (too close!): 1.0 (2)
               • O...h-N (too close!): 1.0 (2)
               • Long range: 1.0 (8)
                 • O...H-x (too close!): 1.0 (4)
                 • O...h-N (too close!): 1.0 (4)
           • Potential type of restraints: upper-bound-parabolic (20)
             • Total hydrogen bond restraints: upper-bound-parabolic (20)
               • O...H-x: upper-bound-parabolic (4)
               • O...h-N: upper-bound-parabolic (4)
               • O...H-x (too close!): upper-bound-parabolic (2)
               • O...h-N (too close!): upper-bound-parabolic (2)
               • Long range: upper-bound-parabolic (8)
                 • O...H-x (too close!): upper-bound-parabolic (4)
                 • O...h-N (too close!): upper-bound-parabolic (4)
           • Range of distance target values: 1.8, 3.4 (Å)
           • Histogram of distance target values
           • Distance restraints per residue
             • Chain_ID: A
           • Distance restraints on contact map
           • Saveframe: DYANA/DIANA_distance_constraints_7
             • Status: Warning
             • Experiment type: hbond
             • Sequence coverage of experimental data
               • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 14.0%
             • Total number of restraints: 8
               • Total hydrogen bond restraints: 8
                 • O...H-x (too close!): 4
                 • O...h-N (too close!): 4
             • Weight of restraints: 1.0 (8)
               • Total hydrogen bond restraints: 1.0 (8)
                 • O...H-x (too close!): 1.0 (4)
                 • O...h-N (too close!): 1.0 (4)
             • Potential type of restraints: upper-bound-parabolic (8)
               • Total hydrogen bond restraints: upper-bound-parabolic (8)
                 • O...H-x (too close!): upper-bound-parabolic (4)
                 • O...h-N (too close!): upper-bound-parabolic (4)
             • Range of distance target values: 1.8, 2.7 (Å)
             • Histogram of distance target values
             • Distance restraints per residue
               • Chain_ID: A
             • Distance restraints on contact map

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_8
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 87.7%

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     RPRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYSGCGGNANRFRTIDECNRTCVG
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     .PRFCELAPSAGSCFAFVPSYYYNQYSNTCHSFTYS....NANRFRTIDECNRTC  
     --------10--------20--------30--------40--------50-----  
     

   • Total number of restraints: 74
     • Psi angle constraints: 38
     • Phi angle constraints: 36
   • Total number of restraints per polymer type: 74
     • Protein: 74
   • Weight of restraints: 1.0 (74)
     • Psi angle constraints: 1.0 (38)
     • Phi angle constraints: 1.0 (36)
   • Potential type of restraints: square-well-parabolic (74)
     • Psi angle constraints: square-well-parabolic (38)
     • Phi angle constraints: square-well-parabolic (36)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A