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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SWPICKRNGLPVCGETCTLGTCSTQGCTC
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SWPICKRNGLPVCGETCTLGTCSTQGCTC

Chain assignments

Content subtype: combined_25293_2mw0.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 100.0%

     --------10--------20---------
     SWPICKRNGLPVCGETCTLGTCSTQGCTC
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     SWPICKRNGLPVCGETCTLGTCSTQGCTC
     

   • Total number of assignments
     • ¹H chemical shifts: 152
     • ¹³C chemical shifts: 70
     • ¹⁵N chemical shifts: 22
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	153	151	98.7
         13C chemical shifts	115	70	60.9
         15N chemical shifts	31	22	71.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	60	58	96.7
         13C chemical shifts	58	17	29.3
         15N chemical shifts	27	19	70.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	93	93	100.0
         13C chemical shifts	57	53	93.0
         15N chemical shifts	4	3	75.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	13	11	84.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	6	6	100.0
         13C chemical shifts	5	5	100.0
         15N chemical shifts	1	1	100.0

   • Redox state of CYS
     • A:5:CYS, CA: None ppm, CB: 43.781 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:13:CYS, CA: 59.105 ppm, CB: 48.573 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:17:CYS, CA: 62.598 ppm, CB: 47.454 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:22:CYS, CA: None ppm, CB: 44.757 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:27:CYS, CA: None ppm, CB: 49.941 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:29:CYS, CA: 56.329 ppm, CB: 40.248 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:3:PRO, CB: 31.75 ppm, CG: 23.849 ppm
       • Peptide_bond (pred. by CS): cis 99.7%, trans 0.3%
       • Peptide_bond (coordinates): cis
     • A:11:PRO, CB: 28.337 ppm, CG: 27.367 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:4:ILE, CD1: 11.678 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 41.2%, gauche- 56.8%
       • Rotameric_state (coordinates): gauche-
     • A:10:LEU, CD1: 25.251 ppm, CD2: 25.122 ppm
       • Rotameric_state (pred. by CS): gauche+ 48.7%, trans 51.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:12:VAL, CG1: 21.235 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 35.3%, trans 34.1%, gauche- 30.6%
       • Rotameric_state (coordinates): gauche-
     • A:19:LEU, CD1: None ppm, CD2: 22.538 ppm
       • Rotameric_state (pred. by CS): gauche+ 17.2%, trans 82.8%, 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

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: 29, Sequence coverage: 100.0%

     --------10--------20---------
     SWPICKRNGLPVCGETCTLGTCSTQGCTC
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     SWPICKRNGLPVCGETCTLGTCSTQGCTC
     

   • Total number of restraints: 561
     • Intra-residue restraints, i = j : 127
     • Sequential restraints, | i - j | = 1 : 174
       • Backbone-backbone: 30
       • Backbone-side chain: 95
       • Side chain-side chain: 45
     • Medium range restraints, 1 < | i - j | < 5 : 95
       • Backbone-backbone: 13
       • Backbone-side chain: 42
       • Side chain-side chain: 38
     • Long range restraints, | i - j | >= 5 : 165
   • Weight of restraints: 1.0 (561)
     • Intra-residue restraints, i = j : 1.0 (127)
     • Sequential restraints, | i - j | = 1 : 1.0 (174)
       • Backbone-backbone: 1.0 (30)
       • Backbone-side chain: 1.0 (95)
       • Side chain-side chain: 1.0 (45)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (95)
       • Backbone-backbone: 1.0 (13)
       • Backbone-side chain: 1.0 (42)
       • Side chain-side chain: 1.0 (38)
     • Long range restraints, | i - j | >= 5 : 1.0 (165)
   • Potential type of restraints: upper-bound-parabolic (561)
     • Intra-residue restraints, i = j : upper-bound-parabolic (127)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (174)
       • Backbone-backbone: upper-bound-parabolic (30)
       • Backbone-side chain: upper-bound-parabolic (95)
       • Side chain-side chain: upper-bound-parabolic (45)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (95)
       • Backbone-backbone: upper-bound-parabolic (13)
       • Backbone-side chain: upper-bound-parabolic (42)
       • Side chain-side chain: upper-bound-parabolic (38)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (165)
   • Range of distance target values: 1.57, 5.5 (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
   • Saveframe: DYANA/DIANA_distance_constraints_3
     • Status: Warning
     • Experiment type: undefined
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 29, Sequence coverage: 24.1%
     • Total number of restraints: 22
       • Long range restraints, | i - j | >= 5 : 16
       • Total disulfide bond restraints: 6
     • Weight of restraints: 1.0 (22)
       • Long range restraints, | i - j | >= 5 : 1.0 (16)
       • Total disulfide bond restraints: 1.0 (6)
     • Potential type of restraints: upper-bound-parabolic (22)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (16)
       • Total disulfide bond restraints: upper-bound-parabolic (6)
     • Range of distance target values: 1.3, 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