data_27379 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; mu-PIIIA-3 ; _BMRB_accession_number 27379 _BMRB_flat_file_name bmr27379.str _Entry_type original _Submission_date 2018-01-23 _Accession_date 2018-01-23 _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" 127 "13C chemical shifts" 33 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 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 2018-01-23 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-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label conotoxin_muPIIIA-3 $conotoxin_muPIIIA-3 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-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common conotoxin_muPIIIA-3 _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-3 '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-3 'chemical synthesis' . Conus purpurascens . - 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-3 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 collection 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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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-13C HSQC' '2D 1H-1H TOCSY' 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-3 _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 HA H 4.213 0.001 1 2 1 1 PCA HB2 H 2.384 0.000 2 3 1 1 PCA HB3 H 1.878 0.000 2 4 1 1 PCA HG2 H 2.263 0.000 2 5 1 1 PCA HG3 H 2.269 0.000 2 6 1 1 PCA CA C 59.417 0.000 1 7 1 1 PCA CB C 28.103 0.018 1 8 1 1 PCA CG C 31.902 0.000 1 9 2 2 ARG H H 8.310 0.002 1 10 2 2 ARG HA H 4.172 0.004 1 11 2 2 ARG HB2 H 1.618 0.001 2 12 2 2 ARG HB3 H 1.683 0.001 2 13 2 2 ARG HG2 H 1.511 0.004 2 14 2 2 ARG HG3 H 1.516 0.001 2 15 2 2 ARG HD2 H 3.056 0.001 1 16 3 3 LEU H H 8.332 0.001 1 17 3 3 LEU HA H 4.252 0.006 1 18 3 3 LEU HB2 H 1.488 0.000 1 19 3 3 LEU HG H 1.488 0.000 1 20 3 3 LEU HD1 H 0.702 0.009 2 21 3 3 LEU HD2 H 0.760 0.000 2 22 3 3 LEU CA C 56.384 0.000 1 23 3 3 LEU CG C 24.692 0.000 1 24 3 3 LEU CD1 C 23.209 0.000 2 25 3 3 LEU CD2 C 24.801 0.000 2 26 4 4 CYS H H 8.612 0.004 1 27 4 4 CYS HA H 4.152 0.002 1 28 4 4 CYS HB2 H 3.561 0.000 2 29 4 4 CYS HB3 H 3.264 0.000 2 30 5 5 CYS H H 7.935 0.027 1 31 5 5 CYS HA H 4.883 0.000 1 32 5 5 CYS HB2 H 2.998 0.000 2 33 5 5 CYS HB3 H 2.586 0.010 2 34 6 6 GLY H H 8.498 0.002 1 35 6 6 GLY HA2 H 3.754 0.009 2 36 6 6 GLY HA3 H 3.579 0.000 2 37 6 6 GLY CA C 44.938 0.000 1 38 7 7 PHE H H 8.092 0.001 1 39 7 7 PHE HA H 4.735 0.014 1 40 7 7 PHE HB2 H 2.776 0.007 2 41 7 7 PHE HB3 H 2.994 0.005 2 42 7 7 PHE HD1 H 7.127 0.002 1 43 7 7 PHE HD2 H 7.127 0.002 1 44 7 7 PHE HZ H 7.199 0.000 1 45 7 7 PHE CB C 38.752 0.061 1 46 8 8 HYP HA H 4.445 0.004 1 47 8 8 HYP HB2 H 2.200 0.007 2 48 8 8 HYP HB3 H 1.923 0.003 2 49 8 8 HYP HG H 4.456 0.003 1 50 8 8 HYP HD22 H 3.575 0.007 2 51 8 8 HYP HD23 H 3.756 0.004 2 52 8 8 HYP CA C 61.617 0.000 1 53 8 8 HYP CG C 72.624 0.000 1 54 8 8 HYP CD C 58.176 0.020 1 55 9 9 LYS H H 8.528 0.001 1 56 9 9 LYS HA H 4.157 0.004 1 57 9 9 LYS HB2 H 1.667 0.004 2 58 9 9 LYS HB3 H 1.741 0.003 2 59 9 9 LYS HG2 H 1.356 0.015 2 60 9 9 LYS HG3 H 1.375 0.020 2 61 9 9 LYS HD2 H 1.578 0.008 1 62 9 9 LYS HD3 H 1.578 0.008 1 63 9 9 LYS HE2 H 2.884 0.004 1 64 9 9 LYS HE3 H 2.884 0.004 1 65 9 9 LYS CA C 56.974 0.000 1 66 9 9 LYS CB C 32.797 0.009 1 67 9 9 LYS CE C 42.112 0.000 1 68 10 10 SER H H 8.143 0.017 1 69 10 10 SER HA H 4.268 0.002 1 70 10 10 SER HB2 H 3.739 0.005 2 71 10 10 SER HB3 H 3.723 0.014 2 72 10 10 SER CA C 58.181 0.000 1 73 10 10 SER CB C 63.674 0.016 1 74 11 11 CYS H H 8.317 0.003 1 75 11 11 CYS HA H 4.592 0.005 1 76 11 11 CYS HB2 H 3.069 0.002 2 77 11 11 CYS HB3 H 2.986 0.003 2 78 11 11 CYS CB C 41.682 0.006 1 79 12 12 ARG H H 8.626 0.003 1 80 12 12 ARG HA H 4.311 0.004 1 81 12 12 ARG HB2 H 1.849 0.004 2 82 12 12 ARG HB3 H 1.596 0.004 2 83 12 12 ARG HG2 H 1.487 0.008 2 84 12 12 ARG HG3 H 1.492 0.007 2 85 12 12 ARG HD2 H 3.066 0.003 2 86 12 12 ARG HD3 H 3.074 0.000 2 87 12 12 ARG HE H 7.047 0.000 1 88 12 12 ARG CA C 56.223 0.000 1 89 13 13 SER H H 7.784 0.003 1 90 13 13 SER HA H 4.366 0.002 1 91 13 13 SER HB2 H 3.892 0.005 2 92 13 13 SER HB3 H 3.782 0.003 2 93 13 13 SER CA C 57.670 0.000 1 94 13 13 SER CB C 64.098 0.025 1 95 14 14 ARG H H 8.299 0.002 1 96 14 14 ARG HA H 4.021 0.002 1 97 14 14 ARG HB2 H 1.754 0.004 2 98 14 14 ARG HB3 H 1.752 0.000 2 99 14 14 ARG HG2 H 1.523 0.005 2 100 14 14 ARG HG3 H 1.519 0.000 2 101 14 14 ARG HD2 H 3.075 0.002 1 102 14 14 ARG HE H 7.072 0.000 1 103 14 14 ARG CA C 57.684 0.000 1 104 15 15 GLN H H 8.100 0.003 1 105 15 15 GLN HA H 4.174 0.003 1 106 15 15 GLN HB2 H 1.961 0.003 2 107 15 15 GLN HB3 H 1.855 0.003 2 108 15 15 GLN HG2 H 2.213 0.004 2 109 15 15 GLN HG3 H 2.213 0.003 2 110 15 15 GLN CA C 56.233 0.000 1 111 15 15 GLN CB C 28.736 0.024 1 112 15 15 GLN CG C 33.801 0.000 1 113 16 16 CYS H H 7.971 0.002 1 114 16 16 CYS HA H 4.463 0.003 1 115 16 16 CYS HB2 H 3.076 0.005 2 116 16 16 CYS HB3 H 2.961 0.008 2 117 16 16 CYS CA C 64.356 0.000 1 118 16 16 CYS CB C 42.092 0.013 1 119 17 17 LYS H H 8.064 0.002 1 120 17 17 LYS HA H 4.449 0.002 1 121 17 17 LYS HB2 H 1.659 0.003 2 122 17 17 LYS HB3 H 1.582 0.003 2 123 17 17 LYS HG2 H 1.296 0.003 2 124 17 17 LYS HG3 H 1.341 0.005 2 125 17 17 LYS HD2 H 1.536 0.002 1 126 17 17 LYS HD3 H 1.536 0.002 1 127 17 17 LYS HE2 H 2.835 0.005 1 128 17 17 LYS HE3 H 2.835 0.005 1 129 17 17 LYS HZ H 7.419 0.000 1 130 17 17 LYS CB C 32.433 0.034 1 131 17 17 LYS CE C 42.037 0.000 1 132 18 18 HYP HA H 4.392 0.005 1 133 18 18 HYP HB2 H 2.169 0.002 2 134 18 18 HYP HB3 H 1.833 0.004 2 135 18 18 HYP HG H 4.451 0.003 1 136 18 18 HYP HD22 H 3.727 0.003 2 137 18 18 HYP HD23 H 3.639 0.003 2 138 18 18 HYP CA C 61.553 0.000 1 139 18 18 HYP CD C 58.181 0.005 1 140 19 19 HIS H H 8.667 0.001 1 141 19 19 HIS HA H 4.531 0.004 1 142 19 19 HIS HB2 H 3.087 0.008 1 143 19 19 HIS HB3 H 3.087 0.008 1 144 19 19 HIS CA C 56.986 0.000 1 145 19 19 HIS CB C 28.995 0.000 1 146 20 20 ARG H H 8.359 0.002 1 147 20 20 ARG HA H 4.179 0.006 1 148 20 20 ARG HB2 H 1.598 0.003 2 149 20 20 ARG HB3 H 1.652 0.013 2 150 20 20 ARG HG2 H 1.462 0.007 2 151 20 20 ARG HG3 H 1.462 0.008 2 152 20 20 ARG HD2 H 3.038 0.004 1 153 20 20 ARG HE H 7.062 0.000 1 154 21 21 CYS H H 8.157 0.005 1 155 21 21 CYS HA H 4.812 0.003 1 156 21 21 CYS HB2 H 3.283 0.007 2 157 21 21 CYS HB3 H 3.482 0.000 2 158 22 22 CYS H H 8.674 0.004 1 159 22 22 CYS HA H 3.816 0.000 1 160 22 22 CYS HB2 H 3.194 0.000 1 stop_ save_