Properties

Disulfide bonds

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

Non-standard residues

Content subtype: bmr16658_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: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     EGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKR
     ||||||||||||||||||||||||||||||||||||||||||||
     EGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKR
     

     • Entity_assembly_ID: 2, Chain length: 44, Sequence coverage: 100.0%

     --------10--------20--------30--------40----
     GCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRK
     ||||||||||||||||||||||||||||||||||||||||||||
     GCPAEQRASPLTSIISAVVGILLVVVLGVVFGILIKRRQQKIRK
     

   • Total number of assignments
     • ¹H chemical shifts: 661
     • ¹³C chemical shifts: 351
     • ¹⁵N chemical shifts: 78
   • Completeness of assignments
     • Entity_assemble_ID: 1
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	267	255	95.5
         13C chemical shifts	203	195	96.1
         15N chemical shifts	47	38	80.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	91	88	96.7
         13C chemical shifts	88	83	94.3
         15N chemical shifts	41	38	92.7

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	176	167	94.9
         13C chemical shifts	115	112	97.4
         15N chemical shifts	6	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	37	37	100.0
         13C chemical shifts	37	37	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	7	7	100.0
         13C chemical shifts	7	5	71.4

     • Entity_assemble_ID: 2
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	272	256	94.1
         13C chemical shifts	206	156	75.7
         15N chemical shifts	49	40	81.6

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	90	88	97.8
         13C chemical shifts	88	44	50.0
         15N chemical shifts	42	40	95.2

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	182	168	92.3
         13C chemical shifts	118	112	94.9
         15N chemical shifts	7	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	40	38	95.0
         13C chemical shifts	40	38	95.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	5	5	100.0
         13C chemical shifts	5	1	20.0

   • Redox state of CYS
     • 1:3:CYS, CA: 50.621 ppm, CB: 37.967 ppm
       • Redox_state (pred. by CS): oxidized
     • 2:2:CYS, CA: 55.132 ppm, CB: 27.098 ppm
       • Redox_state (pred. by CS): reduced
   • Peptide bond of PRO
     • 1:4:PRO, CB: 29.547 ppm, CG: 24.777 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:8:PRO, CB: 29.698 ppm, CG: 24.603 ppm
       • Peptide_bond (pred. by CS): trans
     • 1:11:PRO, CB: 29.602 ppm, CG: 25.058 ppm
       • Peptide_bond (pred. by CS): trans
     • 2:3:PRO, CB: 29.88 ppm, CG: 25.295 ppm
       • Peptide_bond (pred. by CS): trans
     • 2:10:PRO, CB: 29.893 ppm, CG: 25.332 ppm
       • Peptide_bond (pred. by CS): trans
   • Tautomeric state of HIS
     • 1:39:HIS, CG: None ppm, CD2: 117.31 ppm, ND1: None ppm, ND2: None ppm
       • Tautomeric_state (pred. by CS): biprotonated 6.3%, tau-tautomer 93.7%, pi-tautomer 0.0%
       • Tautomeric_state (coordinates): unknown
   • Rotameric state of ILE , LEU, and VAL
     • 1:10:ILE, CD1: 9.942 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.5%, trans 11.1%, gauche- 88.3%
       • Rotameric_state (coordinates): unknown
     • 1:13:ILE, CD1: 10.928 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 28.2%, gauche- 70.4%
       • Rotameric_state (coordinates): unknown
     • 1:18:VAL, CG1: 18.974 ppm, CG2: 20.772 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.8%, trans 17.8%, gauche- 13.4%
       • Rotameric_state (coordinates): unknown
     • 1:21:LEU, CD1: 21.514 ppm, CD2: 22.103 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.9%, trans 44.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:22:LEU, CD1: 20.993 ppm, CD2: 22.629 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.4%, trans 33.6%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:23:LEU, CD1: 21.518 ppm, CD2: 22.084 ppm
       • Rotameric_state (pred. by CS): gauche+ 55.7%, trans 44.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:24:LEU, CD1: 21.369 ppm, CD2: 22.08 ppm
       • Rotameric_state (pred. by CS): gauche+ 57.1%, trans 42.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:25:LEU, CD1: 21.514 ppm, CD2: 21.924 ppm
       • Rotameric_state (pred. by CS): gauche+ 54.1%, trans 45.9%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:26:VAL, CG1: 19.018 ppm, CG2: 20.574 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.1%, trans 16.9%, gauche- 15.0%
       • Rotameric_state (coordinates): unknown
     • 1:27:VAL, CG1: 18.974 ppm, CG2: 20.704 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.8%, trans 17.4%, gauche- 13.8%
       • Rotameric_state (coordinates): unknown
     • 1:29:LEU, CD1: 21.419 ppm, CD2: 22.219 ppm
       • Rotameric_state (pred. by CS): gauche+ 58.0%, trans 42.0%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:31:ILE, CD1: 11.179 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 32.6%, gauche- 65.8%
       • Rotameric_state (coordinates): unknown
     • 1:33:LEU, CD1: 21.121 ppm, CD2: 22.775 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.5%, trans 33.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 1:40:ILE, CD1: 10.295 ppm
       • Rotameric_state (pred. by CS): gauche+ 0.9%, trans 17.2%, gauche- 81.9%
       • Rotameric_state (coordinates): unknown
     • 1:41:VAL, CG1: 18.552 ppm, CG2: 18.043 ppm
       • Rotameric_state (pred. by CS): gauche+ 61.4%, trans 5.6%, gauche- 33.0%
       • Rotameric_state (coordinates): unknown
     • 2:11:LEU, CD1: 22.438 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 66.5%, trans 33.5%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 2:14:ILE, CD1: 11.264 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.7%, trans 34.0%, gauche- 64.3%
       • Rotameric_state (coordinates): unknown
     • 2:15:ILE, CD1: 10.564 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.1%, trans 21.9%, gauche- 77.0%
       • Rotameric_state (coordinates): unknown
     • 2:18:VAL, CG1: 19.235 ppm, CG2: 21.144 ppm
       • Rotameric_state (pred. by CS): gauche+ 65.7%, trans 21.6%, gauche- 12.7%
       • Rotameric_state (coordinates): unknown
     • 2:19:VAL, CG1: 19.473 ppm, CG2: 21.272 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.8%, trans 24.0%, gauche- 13.3%
       • Rotameric_state (coordinates): unknown
     • 2:21:ILE, CD1: 11.072 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.5%, trans 30.7%, gauche- 67.8%
       • Rotameric_state (coordinates): unknown
     • 2:22:LEU, CD1: 21.316 ppm, CD2: 23.141 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.2%, trans 31.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 2:23:LEU, CD1: 21.671 ppm, CD2: 22.888 ppm
       • Rotameric_state (pred. by CS): gauche+ 62.2%, trans 37.8%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 2:24:VAL, CG1: 19.461 ppm, CG2: 21.119 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.0%, trans 22.8%, gauche- 14.2%
       • Rotameric_state (coordinates): unknown
     • 2:25:VAL, CG1: 19.389 ppm, CG2: 21.139 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.9%, trans 22.5%, gauche- 13.6%
       • Rotameric_state (coordinates): unknown
     • 2:26:VAL, CG1: 19.338 ppm, CG2: 21.106 ppm
       • Rotameric_state (pred. by CS): gauche+ 64.5%, trans 22.0%, gauche- 13.5%
       • Rotameric_state (coordinates): unknown
     • 2:27:LEU, CD1: 21.088 ppm, CD2: 23.059 ppm
       • Rotameric_state (pred. by CS): gauche+ 69.7%, trans 30.3%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 2:29:VAL, CG1: 19.438 ppm, CG2: 21.171 ppm
       • Rotameric_state (pred. by CS): gauche+ 63.2%, trans 23.0%, gauche- 13.7%
       • Rotameric_state (coordinates): unknown
     • 2:30:VAL, CG1: 19.139 ppm, CG2: 21.136 ppm
       • Rotameric_state (pred. by CS): gauche+ 66.9%, trans 20.9%, gauche- 12.2%
       • Rotameric_state (coordinates): unknown
     • 2:33:ILE, CD1: 11.754 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.1%, trans 42.5%, gauche- 55.4%
       • Rotameric_state (coordinates): unknown
     • 2:34:LEU, CD1: 21.012 ppm, CD2: None ppm
       • Rotameric_state (pred. by CS): gauche+ 74.9%, trans 25.1%, gauche- 0.0%
       • Rotameric_state (coordinates): unknown
     • 2:35:ILE, CD1: 10.991 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.4%, trans 29.3%, gauche- 69.3%
       • Rotameric_state (coordinates): unknown
     • 2:42:ILE, CD1: 10.784 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.3%, trans 25.7%, gauche- 73.0%
       • Rotameric_state (coordinates): unknown
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: 1
     • Chain_ID: 2