Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr27692_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: 149, Sequence coverage: 91.9%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
     MADQLTEEQIAEFKEAFSLFAKAGAGTITTKALGTVMRSLGQNPTEAELQDMINEVAAAGAGTIDFPAFLTMMARKMKDTDSEEEIREAFRVFDKDGNGY
     ||||||||||||| ||||||||||||||||  |||||||||| |||||||||||||||   |||||| |||||| || |||||| |||||||| ||||||
     MADQLTEEQIAEF.EAFSLFAKAGAGTITT..LGTVMRSLGQ.PTEAELQDMINEVAA...GTIDFP.FLTMMA.KM.DTDSEE.IREAFRVF.KDGNGY
     
     -------110-------120-------130-------140---------
     ISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
     |||||||||||||||||||||||||||||||||||||||||||||||||
     ISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
     

   • Total number of assignments
     • ¹H chemical shifts: 538
     • ¹³C chemical shifts: 442
     • ¹⁵N chemical shifts: 124
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	860	414	48.1
         13C chemical shifts	648	442	68.2
         15N chemical shifts	164	124	75.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	307	244	79.5
         13C chemical shifts	298	257	86.2
         15N chemical shifts	147	124	84.4

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	553	170	30.7
         13C chemical shifts	350	185	52.9
         15N chemical shifts	17	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	89	62	69.7
         13C chemical shifts	89	65	73.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	50	0	0.0
         13C chemical shifts	50	0	0.0

   • Peptide bond of PRO
     • 1:44:PRO, CB: 31.932 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 11.7%, trans 88.3%
     • 1:67:PRO, CB: 31.866 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 10.5%, trans 89.5%
   • Rotameric state of ILE , LEU, and VAL
     • 1:5:LEU, CD1: 23.51 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 59.3%, trans 40.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:10:ILE, CD1: 13.263 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 68.7%, gauche- 27.9%
       • Rotameric_state (coordinates): unknown
     • 1:19:LEU, CD1: 23.21 ppm, CD2: 24.22 ppm
       • Rotameric_state (pred. by CS): gauche+ 60.1%, trans 39.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:28:ILE, CD1: 16.236 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:33:LEU, CD1: 26.644 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 37.1%, trans 62.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:36:VAL, CG1: 22.185 ppm, CG2: 22.185 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.9%, trans 50.5%, gauche- 21.7%
       • Rotameric_state (coordinates): unknown
     • 1:40:LEU, CD1: None ppm, CD2: 23.38 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.1%, trans 72.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:49:LEU, CD1: 23.773 ppm, CD2: 26.007 ppm
       • Rotameric_state (pred. by CS): gauche+ 72.3%, trans 27.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:53:ILE, CD1: 13.907 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.9%, trans 79.8%, gauche- 16.2%
       • Rotameric_state (coordinates): unknown
     • 1:56:VAL, CG1: 21.256 ppm, CG2: 21.686 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.3%, trans 39.4%, gauche- 21.3%
       • Rotameric_state (coordinates): unknown
     • 1:64:ILE, CD1: 12.9 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 62.4%, gauche- 34.5%
       • Rotameric_state (coordinates): unknown
     • 1:70:LEU, CD1: 23.934 ppm, CD2: 25.518 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.8%, trans 34.2%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:86:ILE, CD1: 13.193 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.3%, trans 67.5%, gauche- 29.2%
       • Rotameric_state (coordinates): unknown
     • 1:92:VAL, CG1: 22.718 ppm, CG2: 22.718 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.8%, trans 59.7%, gauche- 18.5%
       • Rotameric_state (coordinates): unknown
     • 1:101:ILE, CD1: 15.843 ppm
       • Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:106:LEU, CD1: None ppm, CD2: 25.527 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.1%, trans 37.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:109:VAL, CG1: None ppm, CG2: 21.131 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.5%, trans 32.4%, gauche- 30.1%
       • Rotameric_state (coordinates): unknown
     • 1:113:LEU, CD1: 25.914 ppm, CD2: 23.071 ppm
       • Rotameric_state (pred. by CS): gauche+ 21.6%, trans 78.4%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:117:LEU, CD1: None ppm, CD2: 26.673 ppm
       • Rotameric_state (pred. by CS): gauche+ 78.3%, trans 21.7%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:122:VAL, CG1: 23.779 ppm, CG2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 11.6%, trans 37.3%, gauche- 51.1%
       • Rotameric_state (coordinates): unknown
     • 1:126:ILE, CD1: 10.709 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 24.4%, gauche- 74.4%
       • Rotameric_state (coordinates): unknown
     • 1:131:ILE, CD1: 12.294 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.6%, trans 51.9%, gauche- 45.6%
       • Rotameric_state (coordinates): unknown
     • 1:137:VAL, CG1: 22.074 ppm, CG2: 22.074 ppm
       • Rotameric_state (pred. by CS): gauche+ 29.2%, trans 48.5%, gauche- 22.3%
       • Rotameric_state (coordinates): unknown
     • 1:143:VAL, CG1: 23.024 ppm, CG2: 21.357 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.8%, trans 41.3%, gauche- 38.9%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1