Properties

Disulfide bonds

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Non-standard residues

Content subtype: bmr17769_3.str

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 76, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70------
     MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
     ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
     

   • Total number of assignments
     • ¹H chemical shifts: 570
     • ¹³C chemical shifts: 348
     • ¹⁵N chemical shifts: 83
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         19	PRO	N	133.78
         37	PRO	N	141.24
         38	PRO	N	134.93

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	478	470	98.3
         13C chemical shifts	350	348	99.4
         15N chemical shifts	85	80	94.1

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	155	154	99.4
         13C chemical shifts	152	152	100.0
         15N chemical shifts	73	72	98.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	323	316	97.8
         13C chemical shifts	198	196	99.0
         15N chemical shifts	12	8	66.7

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	50	100.0
         13C chemical shifts	50	50	100.0

       • Aromatic group atoms

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

   • Peptide bond of PRO
     • 1:19:PRO, CB: 31.95 ppm, CG: 28.03 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:37:PRO, CB: 31.85 ppm, CG: 28.27 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:38:PRO, CB: 32.89 ppm, CG: 27.67 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:3:ILE, CD1: 14.33 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.3%, trans 87.2%, gauche- 8.5%
       • Rotameric_state (coordinates): unknown
     • 1:5:VAL, CG1: 22.49 ppm, CG2: 20.93 ppm
       • Rotameric_state (pred. by CS): gauche+ 24.3%, trans 34.4%, gauche- 41.3%
       • Rotameric_state (coordinates): unknown
     • 1:8:LEU, CD1: 25.33 ppm, CD2: 23.92 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.9%, trans 64.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:13:ILE, CD1: 14.48 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.4%, trans 89.7%, gauche- 5.8%
       • Rotameric_state (coordinates): unknown
     • 1:15:LEU, CD1: 27.17 ppm, CD2: 24.27 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.0%, trans 79.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:17:VAL, CG1: 22.34 ppm, CG2: 19.61 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.0%, trans 18.5%, gauche- 60.5%
       • Rotameric_state (coordinates): unknown
     • 1:23:ILE, CD1: 9.48 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.2%, trans 3.1%, gauche- 96.7%
       • Rotameric_state (coordinates): unknown
     • 1:26:VAL, CG1: 21.56 ppm, CG2: 23.68 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.4%, trans 63.0%, gauche- 7.6%
       • Rotameric_state (coordinates): unknown
     • 1:30:ILE, CD1: 15.31 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:36:ILE, CD1: 13.59 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.7%, trans 74.3%, gauche- 22.0%
       • Rotameric_state (coordinates): unknown
     • 1:43:LEU, CD1: 26.55 ppm, CD2: 24.31 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.6%, trans 72.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:44:ILE, CD1: 12.86 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.0%, trans 61.7%, gauche- 35.3%
       • Rotameric_state (coordinates): unknown
     • 1:50:LEU, CD1: 26.03 ppm, CD2: 19.69 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.0%, trans 98.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:56:LEU, CD1: 26.87 ppm, CD2: 23.37 ppm
       • Rotameric_state (pred. by CS): gauche+ 15.0%, trans 85.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:61:ILE, CD1: 14.38 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.3%, trans 88.0%, gauche- 7.6%
       • Rotameric_state (coordinates): unknown
     • 1:67:LEU, CD1: 25.01 ppm, CD2: 25.21 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.0%, trans 48.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:69:LEU, CD1: 23.98 ppm, CD2: 26.17 ppm
       • Rotameric_state (pred. by CS): gauche+ 71.9%, trans 28.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:70:VAL, CG1: 21.48 ppm, CG2: 20.86 ppm
       • Rotameric_state (pred. by CS): gauche+ 35.9%, trans 31.0%, gauche- 33.1%
       • Rotameric_state (coordinates): unknown
     • 1:71:LEU, CD1: 25.0 ppm, CD2: 24.04 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.4%, trans 59.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:73:LEU, CD1: 25.03 ppm, CD2: 23.38 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.5%, trans 66.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1