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

-------320-------330-------340-------350-------360-------370---------
SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
--------10--------20--------30--------40--------50--------60---------

• Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--
ARTKQTARXSTG
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ARTKQTARXSTG

Chain assignments

Content subtype: combined_17812_2lgk.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 100.0%

     -------320-------330-------340-------350-------360-------370---------
     SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
     

     • Entity_assembly_ID: B, Chain length: 12, Sequence coverage: 100.0%

     --------10--
     ARTKQTARXSTG
     ||||||||||||
     ARTKQTARXSTG
     

   • Total number of assignments
     • ¹H chemical shifts: 442
     • ¹³C chemical shifts: 240
     • ¹⁵N chemical shifts: 64
   • Completeness of assignments
     • Entity_assemble_ID: A
       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	399	373	93.5
         13C chemical shifts	291	240	82.5
         15N chemical shifts	72	64	88.9

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	135	134	99.3
         13C chemical shifts	138	119	86.2
         15N chemical shifts	63	63	100.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	264	239	90.5
         13C chemical shifts	153	121	79.1
         15N chemical shifts	9	1	11.1

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	22	22	100.0
         13C chemical shifts	22	22	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	14	56.0
         13C chemical shifts	24	0	0.0
         15N chemical shifts	1	0	0.0

     • Entity_assemble_ID: B
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         3	THR	HG1	4.537

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	74	67	90.5
         13C chemical shifts	43	0	0.0
         15N chemical shifts	14	0	0.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	25	22	88.0
         13C chemical shifts	22	0	0.0
         15N chemical shifts	11	0	0.0

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	49	45	91.8
         13C chemical shifts	21	0	0.0
         15N chemical shifts	3	0	0.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	8	5	62.5
         13C chemical shifts	8	0	0.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)

   • Redox state of CYS
     • A:315:CYS, CA: 58.281 ppm, CB: 32.487 ppm
       • Redox_state (pred. by CS): oxidized 19.9%, reduced 80.1%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:318:CYS, CA: 58.04 ppm, CB: 31.925 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:326:CYS, CA: 60.503 ppm, CB: 32.551 ppm
       • Redox_state (pred. by CS): oxidized 6.5%, reduced 93.5%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:329:CYS, CA: 58.446 ppm, CB: 31.85 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:331:CYS, CA: 60.241 ppm, CB: 30.524 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:334:CYS, CA: 58.973 ppm, CB: 32.481 ppm
       • Redox_state (pred. by CS): oxidized 14.3%, reduced 85.7%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:346:CYS, CA: 60.088 ppm, CB: 32.345 ppm
       • Redox_state (pred. by CS): oxidized 6.4%, reduced 93.6%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:349:CYS, CA: 60.216 ppm, CB: 32.008 ppm
       • Redox_state (pred. by CS): oxidized 3.8%, reduced 96.2%
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:357:CYS, CA: 62.349 ppm, CB: 31.087 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:373:CYS, CA: 57.539 ppm, CB: 30.549 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
     • A:376:CYS, CA: 62.498 ppm, CB: 31.379 ppm
       • Redox_state (pred. by CS): reduced
       • Disulfide_bond (coordinates): False, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:313:PRO, CB: 31.68 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 7.7%, trans 92.3%
       • Peptide_bond (coordinates): trans
     • A:340:PRO, CB: 30.045 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 0.6%, trans 99.4%
       • Peptide_bond (coordinates): trans
     • A:360:PRO, CB: 33.173 ppm, CG: 25.23 ppm
       • Peptide_bond (pred. by CS): cis 99.6%, trans 0.4%
       • Peptide_bond (coordinates): trans
     • A:361:PRO, CB: 32.301 ppm, CG: None ppm
       • Peptide_bond (pred. by CS): cis 21.3%, trans 78.7%
       • Peptide_bond (coordinates): trans
     • A:366:PRO, CB: 32.526 ppm, CG: 27.311 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:374:PRO, CB: 32.293 ppm, CG: 27.243 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:322:VAL, CG1: 19.091 ppm, CG2: 21.372 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.2%, trans 22.1%, gauche- 10.6%
       • Rotameric_state (coordinates): trans
     • A:325:LEU, CD1: 22.636 ppm, CD2: 25.648 ppm
       • Rotameric_state (pred. by CS): gauche+ 80.1%, trans 19.9%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:328:VAL, CG1: 20.687 ppm, CG2: 22.213 ppm
       • Rotameric_state (pred. by CS): gauche+ 45.5%, trans 41.1%, gauche- 13.4%
       • Rotameric_state (coordinates): trans
     • A:333:LEU, CD1: 22.592 ppm, CD2: 26.763 ppm
       • Rotameric_state (pred. by CS): gauche+ 91.7%, trans 8.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:344:LEU, CD1: 24.532 ppm, CD2: 24.675 ppm
       • Rotameric_state (pred. by CS): gauche+ 51.4%, trans 48.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:355:ILE, CD1: 12.981 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.1%, trans 63.8%, gauche- 33.1%
       • Rotameric_state (coordinates): gauche+
     • A:358:LEU, CD1: 22.596 ppm, CD2: 26.834 ppm
       • Rotameric_state (pred. by CS): gauche+ 92.4%, trans 7.6%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:362:LEU, CD1: 22.708 ppm, CD2: 25.889 ppm
       • Rotameric_state (pred. by CS): gauche+ 81.8%, trans 18.2%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:365:VAL, CG1: 20.338 ppm, CG2: 21.914 ppm
       • Rotameric_state (pred. by CS): gauche+ 50.7%, trans 35.5%, gauche- 13.8%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A
     • Chain_ID: B

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: CNS/XPLOR_distance_constraints_2
   • Status: Warning
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 100.0%

     -------320-------330-------340-------350-------360-------370---------
     SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
     

     • Entity_assembly_ID: B, Chain length: 12, Sequence coverage: 25.0%
   • Total number of restraints: 1342
     • Intra-residue restraints, i = j : 440
     • Sequential restraints, | i - j | = 1 : 446
       • Backbone-backbone: 131
       • Backbone-side chain: 226
       • Side chain-side chain: 89
     • Medium range restraints, 1 < | i - j | < 5 : 214
       • Backbone-backbone: 48
       • Backbone-side chain: 86
       • Side chain-side chain: 80
     • Long range restraints, | i - j | >= 5 : 228
     • Inter-chain restraints: 5
     • Total hydrogen bond restraints: 5
       • O...h-N: 2
       • O...H-x: 1
       • Long range: 2
         • O...H-x: 1
         • O...h-N: 1
     • Symmetric restraints: 4
   • Weight of restraints: 1.0 (1342)
     • Intra-residue restraints, i = j : 1.0 (440)
     • Sequential restraints, | i - j | = 1 : 1.0 (446)
       • Backbone-backbone: 1.0 (131)
       • Backbone-side chain: 1.0 (226)
       • Side chain-side chain: 1.0 (89)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (214)
       • Backbone-backbone: 1.0 (48)
       • Backbone-side chain: 1.0 (86)
       • Side chain-side chain: 1.0 (80)
     • Long range restraints, | i - j | >= 5 : 1.0 (228)
     • Inter-chain restraints: 1.0 (5)
     • Total hydrogen bond restraints: 1.0 (5)
       • O...h-N: 1.0 (2)
       • O...H-x: 1.0 (1)
       • Long range: 1.0 (2)
         • O...H-x: 1.0 (1)
         • O...h-N: 1.0 (1)
     • Symmetric restraints: 1.0 (4)
   • Potential type of restraints: square-well-parabolic (1342)
     • Intra-residue restraints, i = j : square-well-parabolic (440)
     • Sequential restraints, | i - j | = 1 : square-well-parabolic (446)
       • Backbone-backbone: square-well-parabolic (131)
       • Backbone-side chain: square-well-parabolic (226)
       • Side chain-side chain: square-well-parabolic (89)
     • Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (214)
       • Backbone-backbone: square-well-parabolic (48)
       • Backbone-side chain: square-well-parabolic (86)
       • Side chain-side chain: square-well-parabolic (80)
     • Long range restraints, | i - j | >= 5 : square-well-parabolic (228)
     • Inter-chain restraints: square-well-parabolic (5)
     • Total hydrogen bond restraints: square-well-parabolic (5)
       • O...h-N: square-well-parabolic (2)
       • O...H-x: square-well-parabolic (1)
       • Long range: square-well-parabolic (2)
         • O...H-x: square-well-parabolic (1)
         • O...h-N: square-well-parabolic (1)
     • Symmetric restraints: square-well-parabolic (4)
   • Range of distance target values: 1.7, 3.9 (Å)
   • Histogram of distance target values
   • Histogram of discrepancy in distance target values
   • Distance restraints per residue
     • Chain_ID: A
     • Chain_ID: B
     • Chain_ID: C
       None
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: CNS/XPLOR_dihedral_3
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 69, Sequence coverage: 84.1%

     -------320-------330-------340-------350-------360-------370---------
     SGPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECRND
        |||||||||||||||||||      ||||||||||||||||||| |||||||||||||||||||| 
     ...SCKHCKDDVNRLCRVCACH......DPDKQLMCDECDMAFHIYC.DPPLSSVPSEDEWYCPECRN 
     -------320-------330-------340-------350-------360-------370-------- 
     

   • Total number of restraints: 80
     • Phi angle constraints: 40
     • Psi angle constraints: 40
   • Total number of restraints per polymer type: 80
     • Protein: 80
   • Weight of restraints: 1.0 (80)
     • Phi angle constraints: 1.0 (40)
     • Psi angle constraints: 1.0 (40)
   • Potential type of restraints: square-well-parabolic (80)
     • Phi angle constraints: square-well-parabolic (40)
     • Psi angle constraints: square-well-parabolic (40)
   • Plot of Phi-Psi angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A