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

---310-----320-------330-------340---------
MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
|||||||||||||||||||||||||||||||||||||||||||
MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
--------10--------20--------30--------40---

Chain assignments

Content subtype: combined_25595_2n2c.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 100.0%

     ---310-----320-------330-------340---------
     MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
     |||||||||||||||||||||||||||||||||||||||||||
     MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
     

   • Total number of assignments
     • ¹H chemical shifts: 160
     • ¹³C chemical shifts: 84
     • ¹⁵N chemical shifts: 40
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	235	149	63.4
         13C chemical shifts	169	84	49.7
         15N chemical shifts	50	40	80.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	91	83	91.2
         13C chemical shifts	86	43	50.0
         15N chemical shifts	41	40	97.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	144	66	45.8
         13C chemical shifts	83	41	49.4
         15N chemical shifts	9	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	21	19	90.5
         13C chemical shifts	21	10	47.6

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	16	0	0.0
         13C chemical shifts	15	0	0.0
         15N chemical shifts	1	0	0.0

   • Peptide bond of PRO
     • A:320:PRO, CB: 32.25 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 19.6%, trans 80.4%
       • Peptide_bond (coordinates): trans
     • A:349:PRO, CB: 32.27 ppm, CG: 27.286 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:318:ILE, CD1: 13.38 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.5%, trans 70.7%, gauche- 25.8%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 95.3%

     ---310-----320-------330-------340---------
     MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
     ||||||||||||||| |||||||||||||||||||||||||| 
     MGGGMNFGAFSINPA.MAAAQAALQSSWGMMGMLASQQNQSG 
     ---310-----320-------330-------340-------- 
     

   • Total number of restraints: 326
     • Intra-residue restraints, i = j : 113
     • Sequential restraints, | i - j | = 1 : 132
       • Backbone-backbone: 77
       • Backbone-side chain: 53
     • Medium range restraints, 1 < | i - j | < 5 : 73
       • Backbone-backbone: 57
       • Backbone-side chain: 16
     • Long range restraints, | i - j | >= 5 : 8
   • Weight of restraints: 1.0 (326)
     • Intra-residue restraints, i = j : 1.0 (113)
     • Sequential restraints, | i - j | = 1 : 1.0 (132)
       • Backbone-backbone: 1.0 (77)
       • Backbone-side chain: 1.0 (53)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (73)
       • Backbone-backbone: 1.0 (57)
       • Backbone-side chain: 1.0 (16)
     • Long range restraints, | i - j | >= 5 : 1.0 (8)
   • Potential type of restraints: upper-bound-parabolic (326)
     • Intra-residue restraints, i = j : upper-bound-parabolic (113)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (132)
       • Backbone-backbone: upper-bound-parabolic (77)
       • Backbone-side chain: upper-bound-parabolic (53)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (73)
       • Backbone-backbone: upper-bound-parabolic (57)
       • Backbone-side chain: upper-bound-parabolic (16)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (8)
   • Range of distance target values: 3.0, 6.24 (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_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 62.8%

     ---310-----320-------330-------340---------
     MGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGP
                |||||||||||||||||||||||||||     
     ...........INPAMMAAAQAALQSSWGMMGMLASQQ     
     ---310-----320-------330-------340----     
     

   • Total number of restraints: 46
     • Phi angle constraints: 23
     • Psi angle constraints: 23
   • Total number of restraints per polymer type: 46
     • Protein: 46
   • Weight of restraints: 1.0 (46)
     • Phi angle constraints: 1.0 (23)
     • Psi angle constraints: 1.0 (23)
   • Potential type of restraints: square-well-parabolic (46)
     • Phi angle constraints: square-well-parabolic (23)
     • Psi angle constraints: square-well-parabolic (23)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A