data_27388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mu-PIIIA-8 ; _BMRB_accession_number 27388 _BMRB_flat_file_name bmr27388.str _Entry_type original _Submission_date 2018-01-24 _Accession_date 2018-01-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heimer Pascal . . 2 Tietze Alesia A. . 3 Baeuml Charlotte A. . 4 Resemann Anja . . 5 Mayer Franz J. . 6 Suckau Detlev . . 7 Ohlenschlaeger Oliver . . 8 Tietze Daniel . . 9 Imhof Diana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-23 update BMRB 'update entry citation' 2018-02-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27379 conotoxin_muPIIIA-3 27382 conotoxin_muPIIIA-4 27383 conotoxin_muPIIIA-5 27384 conotoxin_muPIIIA-6 27385 conotoxin_muPIIIA-9 27386 conotoxin_muPIIIA-11 27389 conotoxin_muPIIIA-10 27390 conotoxin_muPIIIA-15 27391 conotoxin_muPIIIA-14 stop_ _Original_release_date 2018-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational mu-Conotoxin PIIIA Isomers Revisited: Impact of Cysteine Pairing on Disulfide-Bond Assignment and Structure Elucidation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29397705 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heimer Pascal . . 2 Tietze Alesia A. . 3 Baeuml Charlotte A. . 4 Resemann Anja . . 5 Mayer Franz J. . 6 Suckau Detlev . . 7 Ohlenschlaeger Oliver . . 8 Tietze Daniel . . 9 Imhof Diana . . stop_ _Journal_abbreviation 'Anal. Chem.' _Journal_volume 90 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3321 _Page_last 3327 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name conotoxin_muPIIIA-8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label conotoxin_muPIIIA-8 $conotoxin_muPIIIA-8 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_conotoxin_muPIIIA-8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common conotoxin_muPIIIA-8 _Molecular_mass 2603.1 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; XRLCCGFXKSCRSRQCKXHR CCX ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ARG 3 LEU 4 CYS 5 CYS 6 GLY 7 PHE 8 HYP 9 LYS 10 SER 11 CYS 12 ARG 13 SER 14 ARG 15 GLN 16 CYS 17 LYS 18 HYP 19 HIS 20 ARG 21 CYS 22 CYS 23 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $conotoxin_muPIIIA-8 'Conus purpurascens' 41690 Eukaryota Metazoa Conus purpurascens 'Conus purpurascens' 'Taxonomy ID: 41690 Superkingdom: Eukaryota Kingdom: Metazoa.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $conotoxin_muPIIIA-8 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $conotoxin_muPIIIA-8 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Yasara Biosciences GmbH' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name conotoxin_muPIIIA-8 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PCA H H 7.767 0.000 1 2 1 1 PCA HA H 4.226 0.000 1 3 1 1 PCA HB2 H 2.381 0.001 2 4 1 1 PCA HB3 H 2.267 0.001 2 5 1 1 PCA HG2 H 1.870 0.004 1 6 1 1 PCA HG3 H 1.870 0.004 1 7 2 2 ARG H H 8.325 0.001 1 8 2 2 ARG HA H 4.170 0.001 1 9 2 2 ARG HB2 H 1.640 0.000 2 10 2 2 ARG HB3 H 1.740 0.001 2 11 2 2 ARG HG2 H 1.474 0.000 1 12 2 2 ARG HG3 H 1.474 0.000 1 13 3 3 LEU H H 8.336 0.000 1 14 3 3 LEU HA H 4.247 0.011 1 15 3 3 LEU HB2 H 1.405 0.003 2 16 3 3 LEU HB3 H 1.526 0.000 2 17 3 3 LEU HD1 H 0.722 0.008 1 18 3 3 LEU HD2 H 0.722 0.008 1 19 4 4 CYS H H 8.608 0.000 1 20 4 4 CYS HA H 4.145 0.000 1 21 4 4 CYS HB2 H 3.265 0.001 2 22 4 4 CYS HB3 H 3.551 0.008 2 23 5 5 CYS H H 7.904 0.000 1 24 5 5 CYS HA H 4.882 0.007 1 25 5 5 CYS HB2 H 3.283 0.001 2 26 5 5 CYS HB3 H 2.592 0.000 2 27 6 6 GLY H H 8.497 0.002 1 28 6 6 GLY HA2 H 3.750 0.001 1 29 6 6 GLY HA3 H 3.750 0.001 1 30 7 7 PHE H H 8.089 0.001 1 31 7 7 PHE HA H 4.736 0.006 1 32 7 7 PHE HB2 H 2.988 0.005 2 33 7 7 PHE HB3 H 2.775 0.007 2 34 7 7 PHE HD1 H 7.127 0.000 1 35 7 7 PHE HD2 H 7.127 0.000 1 36 8 8 HYP HA H 4.451 0.000 1 37 8 8 HYP HB2 H 1.928 0.004 2 38 8 8 HYP HB3 H 2.203 0.004 2 39 8 8 HYP HG H 4.458 0.005 1 40 8 8 HYP HD22 H 3.575 0.006 2 41 8 8 HYP HD23 H 3.761 0.006 2 42 9 9 LYS H H 8.527 0.001 1 43 9 9 LYS HA H 4.147 0.003 1 44 9 9 LYS HB2 H 1.737 0.001 2 45 9 9 LYS HB3 H 1.664 0.002 2 46 9 9 LYS HG2 H 1.359 0.005 1 47 9 9 LYS HG3 H 1.359 0.005 1 48 9 9 LYS HD2 H 1.567 0.000 1 49 9 9 LYS HD3 H 1.567 0.000 1 50 9 9 LYS HE2 H 2.877 0.000 1 51 9 9 LYS HE3 H 2.877 0.000 1 52 10 10 SER H H 8.146 0.003 1 53 10 10 SER HA H 4.264 0.003 1 54 10 10 SER HB2 H 3.712 0.003 2 55 10 10 SER HB3 H 3.735 0.002 2 56 11 11 CYS H H 8.313 0.001 1 57 11 11 CYS HA H 4.585 0.002 1 58 11 11 CYS HB2 H 3.066 0.003 2 59 11 11 CYS HB3 H 2.984 0.005 2 60 12 12 ARG H H 8.623 0.001 1 61 12 12 ARG HA H 4.308 0.004 1 62 12 12 ARG HB2 H 1.589 0.004 2 63 12 12 ARG HB3 H 1.844 0.003 2 64 12 12 ARG HG2 H 1.474 0.003 1 65 12 12 ARG HG3 H 1.474 0.003 1 66 12 12 ARG HD2 H 3.073 0.000 1 67 12 12 ARG HD3 H 3.073 0.000 1 68 13 13 SER H H 7.783 0.003 1 69 13 13 SER HA H 4.365 0.003 1 70 13 13 SER HB2 H 3.887 0.002 2 71 13 13 SER HB3 H 3.781 0.004 2 72 14 14 ARG H H 8.298 0.002 1 73 14 14 ARG HA H 4.017 0.003 1 74 14 14 ARG HB2 H 1.750 0.005 1 75 14 14 ARG HB3 H 1.750 0.005 1 76 14 14 ARG HG2 H 1.518 0.005 1 77 14 14 ARG HG3 H 1.518 0.005 1 78 14 14 ARG HD2 H 3.073 0.006 1 79 14 14 ARG HD3 H 3.073 0.006 1 80 15 15 GLN H H 8.096 0.001 1 81 15 15 GLN HA H 4.166 0.003 1 82 15 15 GLN HB2 H 1.955 0.001 2 83 15 15 GLN HB3 H 1.847 0.002 2 84 15 15 GLN HG2 H 2.208 0.004 1 85 15 15 GLN HG3 H 2.208 0.004 1 86 16 16 CYS H H 7.967 0.001 1 87 16 16 CYS HA H 4.457 0.001 1 88 16 16 CYS HB2 H 3.076 0.003 2 89 16 16 CYS HB3 H 2.955 0.002 2 90 17 17 LYS H H 8.061 0.001 1 91 17 17 LYS HA H 4.446 0.003 1 92 17 17 LYS HB2 H 1.579 0.003 2 93 17 17 LYS HB3 H 1.657 0.001 2 94 17 17 LYS HG2 H 1.293 0.000 2 95 17 17 LYS HG3 H 1.335 0.001 2 96 17 17 LYS HD2 H 1.534 0.002 1 97 17 17 LYS HD3 H 1.534 0.002 1 98 17 17 LYS HE2 H 2.837 0.000 1 99 17 17 LYS HE3 H 2.837 0.000 1 100 18 18 HYP HA H 4.395 0.001 1 101 18 18 HYP HB2 H 2.159 0.007 2 102 18 18 HYP HB3 H 1.825 0.004 2 103 18 18 HYP HG H 4.454 0.001 1 104 18 18 HYP HD22 H 3.637 0.004 2 105 18 18 HYP HD23 H 3.721 0.003 2 106 19 19 HIS H H 8.669 0.002 1 107 19 19 HIS HA H 4.527 0.001 1 108 19 19 HIS HB2 H 3.085 0.003 1 109 19 19 HIS HB3 H 3.085 0.003 1 110 20 20 ARG H H 8.356 0.002 1 111 20 20 ARG HA H 4.180 0.002 1 112 20 20 ARG HB2 H 1.661 0.001 2 113 20 20 ARG HB3 H 1.589 0.000 2 114 20 20 ARG HG2 H 1.452 0.003 1 115 20 20 ARG HG3 H 1.452 0.003 1 116 20 20 ARG HD2 H 3.080 0.000 1 117 20 20 ARG HD3 H 3.080 0.000 1 118 21 21 CYS H H 8.160 0.001 1 119 21 21 CYS HA H 4.818 0.004 1 120 21 21 CYS HB2 H 3.282 0.005 2 121 21 21 CYS HB3 H 3.473 0.006 2 122 22 22 CYS H H 8.670 0.004 1 123 22 22 CYS HA H 3.814 0.000 1 124 22 22 CYS HB2 H 3.201 0.000 1 stop_ save_