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

--------10--------20--------30--------40--------50--------60--------70--------80--------90---
AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF

Chain assignments

Content subtype: combined_19365_2mal.nef

Assigned chemical shifts

1. Saveframe: assigned_chem_shift_list_1
   • Status: Warning
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---
     AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
     

   • Total number of assignments
     • ¹H chemical shifts: 505
     • ¹³C chemical shifts: 271
     • ¹⁵N chemical shifts: 97
   • Completeness of assignments
     • Entity_assemble_ID: A
       • Excluded Atom_ID in statistics

         Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
         3	SER	HG	4.754
         16	THR	HG1	4.764
         25	SER	HG	5.962
         45	ARG	HH21	6.758
         45	ARG	HH22	6.758
         45	ARG	NH2	72.213
         60	THR	HG1	4.748
         85	THR	HG1	5.012
         92	LYS	HZ1	7.892
         92	LYS	HZ2	7.892
         92	LYS	HZ3	7.892

       • All atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	496	495	99.8
         13C chemical shifts	377	271	71.9
         15N chemical shifts	97	96	99.0

       • Backbone atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	188	187	99.5
         13C chemical shifts	186	93	50.0
         15N chemical shifts	86	85	98.8

       • Side chain atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	308	308	100.0
         13C chemical shifts	191	178	93.2
         15N chemical shifts	11	11	100.0

       • Methyl group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	55	55	100.0
         13C chemical shifts	55	55	100.0

       • Aromatic group atoms

         Atom group	# of target shifts	# of assigned shifts	Completeness (%)
         1H chemical shifts	13	13	100.0
         13C chemical shifts	13	0	0.0

   • Redox state of CYS
     • A:4:CYS, CA: 54.637 ppm, CB: 32.296 ppm
       • Redox_state (pred. by CS): oxidized 47.7%, reduced 52.3%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:14:CYS, CA: 53.613 ppm, CB: 41.164 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:28:CYS, CA: 58.3 ppm, CB: 36.572 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:29:CYS, CA: 54.207 ppm, CB: 32.154 ppm
       • Redox_state (pred. by CS): oxidized 46.0%, reduced 54.0%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:49:CYS, CA: 59.72 ppm, CB: 35.772 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:51:CYS, CA: 55.63 ppm, CB: 35.66 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:74:CYS, CA: 51.661 ppm, CB: 34.763 ppm
       • Redox_state (pred. by CS): oxidized 98.9%, reduced 1.1%
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
     • A:88:CYS, CA: 55.921 ppm, CB: 38.389 ppm
       • Redox_state (pred. by CS): oxidized
       • Disulfide_bond (coordinates): True, Other_bond (coordinates): False
   • Peptide bond of PRO
     • A:13:PRO, CB: 30.582 ppm, CG: 27.489 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:22:PRO, CB: 31.882 ppm, CG: 26.45 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:24:PRO, CB: 33.201 ppm, CG: 23.928 ppm
       • Peptide_bond (pred. by CS): cis
       • Peptide_bond (coordinates): cis
     • A:26:PRO, CB: 30.837 ppm, CG: 27.26 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:43:PRO, CB: 30.185 ppm, CG: 27.518 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:71:PRO, CB: 29.877 ppm, CG: 28.298 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
     • A:79:PRO, CB: 29.833 ppm, CG: 26.454 ppm
       • Peptide_bond (pred. by CS): trans
       • Peptide_bond (coordinates): trans
   • Rotameric state of ILE , LEU, and VAL
     • A:2:ILE, CD1: 11.132 ppm
       • Rotameric_state (pred. by CS): gauche+ 1.6%, trans 31.7%, gauche- 66.7%
       • Rotameric_state (coordinates): gauche+
     • A:7:VAL, CG1: 20.519 ppm, CG2: 21.851 ppm
       • Rotameric_state (pred. by CS): gauche+ 48.5%, trans 36.2%, gauche- 15.2%
       • Rotameric_state (coordinates): trans
     • A:11:LEU, CD1: 23.79 ppm, CD2: 22.638 ppm
       • Rotameric_state (pred. by CS): gauche+ 38.5%, trans 61.5%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:15:LEU, CD1: 23.646 ppm, CD2: 22.257 ppm
       • Rotameric_state (pred. by CS): gauche+ 36.1%, trans 63.9%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:18:LEU, CD1: 24.456 ppm, CD2: 21.378 ppm
       • Rotameric_state (pred. by CS): gauche+ 19.2%, trans 80.8%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:32:VAL, CG1: 20.925 ppm, CG2: 22.845 ppm
       • Rotameric_state (pred. by CS): gauche+ 40.3%, trans 49.4%, gauche- 10.3%
       • Rotameric_state (coordinates): trans
     • A:35:LEU, CD1: 25.513 ppm, CD2: 24.475 ppm
       • Rotameric_state (pred. by CS): gauche+ 39.6%, trans 60.4%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:36:LEU, CD1: 24.884 ppm, CD2: 21.589 ppm
       • Rotameric_state (pred. by CS): gauche+ 17.0%, trans 83.0%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:52:LEU, CD1: 24.573 ppm, CD2: 22.848 ppm
       • Rotameric_state (pred. by CS): gauche+ 32.7%, trans 67.3%, gauche- 0.0%
       • Rotameric_state (coordinates): trans
     • A:59:ILE, CD1: 13.307 ppm
       • Rotameric_state (pred. by CS): gauche+ 3.4%, trans 69.4%, gauche- 27.1%
       • Rotameric_state (coordinates): gauche-
     • A:62:LEU, CD1: 23.772 ppm, CD2: 25.497 ppm
       • Rotameric_state (pred. by CS): gauche+ 67.3%, trans 32.7%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:70:LEU, CD1: 24.669 ppm, CD2: 24.907 ppm
       • Rotameric_state (pred. by CS): gauche+ 52.4%, trans 47.6%, gauche- 0.0%
       • Rotameric_state (coordinates): gauche+
     • A:76:VAL, CG1: 19.003 ppm, CG2: 21.08 ppm
       • Rotameric_state (pred. by CS): gauche+ 68.5%, trans 19.8%, gauche- 11.8%
       • Rotameric_state (coordinates): gauche+
     • A:78:ILE, CD1: 12.106 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.4%, trans 48.6%, gauche- 49.0%
       • Rotameric_state (coordinates): gauche-
     • A:82:ILE, CD1: 12.561 ppm
       • Rotameric_state (pred. by CS): gauche+ 2.8%, trans 56.5%, gauche- 40.7%
       • Rotameric_state (coordinates): gauche+
     • A:91:VAL, CG1: 20.616 ppm, CG2: 21.056 ppm
       • Rotameric_state (pred. by CS): gauche+ 47.7%, trans 29.2%, gauche- 23.2%
       • Rotameric_state (coordinates): trans
   • Histogram of normalized assigned chemical shifts
   • Random coil index and derived parameters (S² and NMR RMSD)
     • Chain_ID: A

Covalent bonds

1. Saveframe: assembly
   • Status: OK

Distance restraints

1. Saveframe: DYANA/DIANA_distance_constraints_4
   • Status: OK
   • Experiment type: noe
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 100.0%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---
     AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
     |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
     AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
     

   • Total number of restraints: 410
     • Intra-residue restraints, i = j : 168
     • Sequential restraints, | i - j | = 1 : 172
       • Backbone-backbone: 77
       • Backbone-side chain: 95
     • Medium range restraints, 1 < | i - j | < 5 : 61
       • Backbone-backbone: 42
       • Backbone-side chain: 19
     • Long range restraints, | i - j | >= 5 : 9
   • Weight of restraints: 1.0 (410)
     • Intra-residue restraints, i = j : 1.0 (168)
     • Sequential restraints, | i - j | = 1 : 1.0 (172)
       • Backbone-backbone: 1.0 (77)
       • Backbone-side chain: 1.0 (95)
     • Medium range restraints, 1 < | i - j | < 5 : 1.0 (61)
       • Backbone-backbone: 1.0 (42)
       • Backbone-side chain: 1.0 (19)
     • Long range restraints, | i - j | >= 5 : 1.0 (9)
   • Potential type of restraints: upper-bound-parabolic (410)
     • Intra-residue restraints, i = j : upper-bound-parabolic (168)
     • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (172)
       • Backbone-backbone: upper-bound-parabolic (77)
       • Backbone-side chain: upper-bound-parabolic (95)
     • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (61)
       • Backbone-backbone: upper-bound-parabolic (42)
       • Backbone-side chain: upper-bound-parabolic (19)
     • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (9)
   • Range of distance target values: 2.46, 4.82 (Å)
   • Histogram of distance target values
   • Distance restraints per residue
     • Chain_ID: A
   • Distance restraints on contact map
     • Chain_ID_1: A - Chain_ID_2: A
   • Saveframe: DYANA/DIANA_distance_constraints_6
     • Status: OK
     • Experiment type: noe
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 93.5%

       --------10--------20--------30--------40--------50--------60--------70--------80--------90---
       AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
       |||| |||||||||||||| ||||||||||||||||||||||||||||||||| ||||||||||| |||||||||| ||||| ||||||||||
       AISC.AVTSDLSPCLTYLT.GPGPSPQCCGGVKKLLAAANTTPDRQAACNCLK.AAGSITKLNTN.AAALPGKCGV.IPYKI.TTTNCNTVKF
       

     • Total number of restraints: 305
       • Intra-residue restraints, i = j : 152
       • Sequential restraints, | i - j | = 1 : 48
         • Backbone-backbone: 17
         • Backbone-side chain: 23
         • Side chain-side chain: 8
       • Medium range restraints, 1 < | i - j | < 5 : 47
         • Backbone-backbone: 1
         • Backbone-side chain: 29
         • Side chain-side chain: 17
       • Long range restraints, | i - j | >= 5 : 58
     • Weight of restraints: 1.0 (305)
       • Intra-residue restraints, i = j : 1.0 (152)
       • Sequential restraints, | i - j | = 1 : 1.0 (48)
         • Backbone-backbone: 1.0 (17)
         • Backbone-side chain: 1.0 (23)
         • Side chain-side chain: 1.0 (8)
       • Medium range restraints, 1 < | i - j | < 5 : 1.0 (47)
         • Backbone-backbone: 1.0 (1)
         • Backbone-side chain: 1.0 (29)
         • Side chain-side chain: 1.0 (17)
       • Long range restraints, | i - j | >= 5 : 1.0 (58)
     • Potential type of restraints: upper-bound-parabolic (305)
       • Intra-residue restraints, i = j : upper-bound-parabolic (152)
       • Sequential restraints, | i - j | = 1 : upper-bound-parabolic (48)
         • Backbone-backbone: upper-bound-parabolic (17)
         • Backbone-side chain: upper-bound-parabolic (23)
         • Side chain-side chain: upper-bound-parabolic (8)
       • Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (47)
         • Backbone-backbone: upper-bound-parabolic (1)
         • Backbone-side chain: upper-bound-parabolic (29)
         • Side chain-side chain: upper-bound-parabolic (17)
       • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (58)
     • Range of distance target values: 2.4, 4.25 (Å)
     • Histogram of distance target values
     • Distance restraints per residue
       • Chain_ID: A
     • Distance restraints on contact map
       • Chain_ID_1: A - Chain_ID_2: A
     • Saveframe: DYANA/DIANA_distance_constraints_7
       • Status: Warning
       • Experiment type: undefined
       • Sequence coverage of experimental data
         • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 8.6%
       • Total number of restraints: 24
         • Long range restraints, | i - j | >= 5 : 16
         • Total disulfide bond restraints: 8
       • Weight of restraints: 1.0 (24)
         • Long range restraints, | i - j | >= 5 : 1.0 (16)
         • Total disulfide bond restraints: 1.0 (8)
       • Potential type of restraints: upper-bound-parabolic (24)
         • Long range restraints, | i - j | >= 5 : upper-bound-parabolic (16)
         • Total disulfide bond restraints: upper-bound-parabolic (8)
       • Range of distance target values: 2.0, 3.1 (Å)
       • Histogram of distance target values
       • Histogram of discrepancy in distance target values
       • Distance restraints per residue
         • Chain_ID: A
       • Distance restraints on contact map
       • Saveframe: DYANA/DIANA_distance_constraints_3
         • Status: Warning
         • Experiment type: hbond
         • Sequence coverage of experimental data
           • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 53.8%

           --------10--------20--------30--------40--------50--------60--------70--------80--------90---
           AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
                  | ||| ||||||||   ||||||||||||      ||||||||||| ||      |||||||||||| |                 
           .......T.DLS.CLTYLTGG...SPQCCGGVKKLL......PDRQAACNCLK.AA......NTNNAAALPGKC.V                 
           --------10--------20--------30--------40--------50--------60--------70------                 
           

         • Total number of restraints: 128
           • Total hydrogen bond restraints: 128
             • O...H-x (too close!): 32
             • O...h-N (too close!): 32
             • O...H-x: 32
             • O...h-N: 32
         • Weight of restraints: 1.0 (128)
           • Total hydrogen bond restraints: 1.0 (128)
             • O...H-x (too close!): 1.0 (32)
             • O...h-N (too close!): 1.0 (32)
             • O...H-x: 1.0 (32)
             • O...h-N: 1.0 (32)
         • Potential type of restraints: upper-bound-parabolic (128)
           • Total hydrogen bond restraints: upper-bound-parabolic (128)
             • O...H-x (too close!): upper-bound-parabolic (32)
             • O...h-N (too close!): upper-bound-parabolic (32)
             • O...H-x: upper-bound-parabolic (32)
             • O...h-N: upper-bound-parabolic (32)
         • Range of distance target values: 1.8, 3.3 (Å)
         • Histogram of distance target values
         • Histogram of discrepancy in distance target values
         • Distance restraints per residue
           • Chain_ID: A
         • Distance restraints on contact map
           • Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

1. Saveframe: DYANA/DIANA_dihedral_2
   • Status: OK
   • Experiment type: .
   • Sequence coverage of experimental data
     • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 80.6%

     --------10--------20--------30--------40--------50--------60--------70--------80--------90---
     AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
     |||  ||||||| ||||||     | | |  ||||||||||| ||||||||||||| |||||||||||||  || ||| ||||||||||||||
     AIS..AVTSDLS.CLTYLT.....S.Q.C..VKKLLAAANTT.DRQAACNCLKSAA.SITKLNTNNAAAL..KC.VNI.YKISTTTNCNTVKF
     

   • Total number of restraints: 134
     • Chi1 angle constraints: 126
     • Chi21 angle constraints: 2
     • Chi2 angle constraints: 6
   • Total number of restraints per polymer type: 134
     • Protein: 134
   • Weight of restraints: 1.0 (134)
     • Chi1 angle constraints: 1.0 (126)
     • Chi21 angle constraints: 1.0 (2)
     • Chi2 angle constraints: 1.0 (6)
   • Potential type of restraints: square-well-parabolic (134)
     • Chi1 angle constraints: square-well-parabolic (126)
     • Chi21 angle constraints: square-well-parabolic (2)
     • Chi2 angle constraints: square-well-parabolic (6)
   • Plot of Chi1-Chi2 angle restraints
   • Dihedral angle restraints per residue
     • Chain_ID: A
   • Saveframe: DYANA/DIANA_dihedral_5
     • Status: Warning
     • Experiment type: .
     • Sequence coverage of experimental data
       • Entity_assembly_ID: A, Chain length: 93, Sequence coverage: 100.0%

       --------10--------20--------30--------40--------50--------60--------70--------80--------90---
       AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
       |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
       AISCGAVTSDLSPCLTYLTGGPGPSPQCCGGVKKLLAAANTTPDRQAACNCLKSAAGSITKLNTNNAAALPGKCGVNIPYKISTTTNCNTVKF
       

     • Total number of restraints: 257
       • Psi angle constraints: 110
       • Phi angle constraints: 144
       • Omega angle constraints: 3
     • Total number of restraints per polymer type: 257
       • Protein: 257
     • Weight of restraints: 1.0 (257)
       • Psi angle constraints: 1.0 (110)
       • Phi angle constraints: 1.0 (144)
       • Omega angle constraints: 1.0 (3)
     • Potential type of restraints: square-well-parabolic (257)
       • Psi angle constraints: square-well-parabolic (110)
       • Phi angle constraints: square-well-parabolic (144)
       • Omega angle constraints: square-well-parabolic (3)
     • Plot of Phi-Psi angle restraints
     • Dihedral angle restraints per residue
       • Chain_ID: A