Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr6903_3.str

Assigned chemical shifts

1. Saveframe: shift_set_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: 1, Chain length: 85, Sequence coverage: 98.8%

     --------10--------20--------30--------40--------50--------60--------70--------80-----
     MNAAEVIVYEHVNFGGKSFDATSDQPGAGDNLNDKISSIKVKSGTWRFYEYINYGGRYWDLGPGEYSSVESAGIPDNSISSFRQI
      ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     .NAAEVIVYEHVNFGGKSFDATSDQPGAGDNLNDKISSIKVKSGTWRFYEYINYGGRYWDLGPGEYSSVESAGIPDNSISSFRQI
     

   • Total number of assignments
     • ¹H chemical shifts: 508
     • ¹³C chemical shifts: 309
     • ¹⁵N chemical shifts: 80
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         11	HIS	HE2	7.546
         11	HIS	HD1	7.085
         23	SER	HG	6.554

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	496	435	87.7
         13C chemical shifts	373	309	82.8
         15N chemical shifts	95	80	84.2

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	177	173	97.7
         13C chemical shifts	170	168	98.8
         15N chemical shifts	82	80	97.6

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	319	262	82.1
         13C chemical shifts	203	141	69.5
         15N chemical shifts	13	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	36	35	97.2
         13C chemical shifts	36	35	97.2

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	58	45	77.6
         13C chemical shifts	56	0	0.0
         15N chemical shifts	2	0	0.0

   • Peptide bond of PRO
     • 1:26:PRO, CB: 27.926 ppm, CG: 23.1249 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:63:PRO, CB: 28.73 ppm, CG: 25.11 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:75:PRO, CB: 27.904 ppm, CG: 23.9987 ppm
       • Peptide_bond (pred. by CS): trans
   • Rotameric state of ILE , LEU, and VAL
     • 1:6:VAL, CG1: 16.2034 ppm, CG2: 19.4122 ppm
       • Rotameric_state (pred. by CS): gauche+ 90.1%, trans 4.2%, gauche- 5.7%
       • Rotameric_state (coordinates): unknown
     • 1:7:ILE, CD1: 11.1579 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.2%, gauche- 66.2%
       • Rotameric_state (coordinates): unknown
     • 1:8:VAL, CG1: 18.898 ppm, CG2: 15.778 ppm
       • Rotameric_state (pred. by CS): gauche+ 33.4%, trans 1.8%, gauche- 64.8%
       • Rotameric_state (coordinates): unknown
     • 1:12:VAL, CG1: 18.465 ppm, CG2: 14.6458 ppm
       • Rotameric_state (pred. by CS): gauche+ 28.2%, trans 0.9%, gauche- 70.9%
       • Rotameric_state (coordinates): unknown
     • 1:32:LEU, CD1: 21.1 ppm, CD2: 20.6924 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.9%, trans 54.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:36:ILE, CD1: 10.8662 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 27.1%, gauche- 71.5%
       • Rotameric_state (coordinates): unknown
     • 1:39:ILE, CD1: 10.0955 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.7%, trans 13.8%, gauche- 85.5%
       • Rotameric_state (coordinates): unknown
     • 1:41:VAL, CG1: 20.2105 ppm, CG2: 17.3477 ppm
       • Rotameric_state (pred. by CS): gauche+ 30.2%, trans 4.9%, gauche- 64.9%
       • Rotameric_state (coordinates): unknown
     • 1:52:ILE, CD1: 10.6978 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 24.2%, gauche- 74.6%
       • Rotameric_state (coordinates): unknown
     • 1:61:LEU, CD1: 20.62 ppm, CD2: 19.3359 ppm
       • Rotameric_state (pred. by CS): gauche+ 37.2%, trans 62.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:69:VAL, CG1: 18.9997 ppm, CG2: 15.3085 ppm
       • Rotameric_state (pred. by CS): gauche+ 27.5%, trans 1.3%, gauche- 71.1%
       • Rotameric_state (coordinates): unknown
     • 1:74:ILE, CD1: 10.1015 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.7%, trans 13.9%, gauche- 85.4%
       • Rotameric_state (coordinates): unknown
     • 1:79:ILE, CD1: 10.997 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.5%, trans 29.4%, gauche- 69.1%
       • Rotameric_state (coordinates): unknown
     • 1:85:ILE, CD1: 10.6482 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.2%, trans 23.4%, gauche- 75.5%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1