data_27485 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift data of [P13A]PeIA ; _BMRB_accession_number 27485 _BMRB_flat_file_name bmr27485.str _Entry_type original _Submission_date 2018-05-17 _Accession_date 2018-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'chemical shift data of PeIA mutant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harvey Peta J. . 2 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-07 update BMRB 'update entry citation' 2018-09-25 original author 'original release' stop_ _Original_release_date 2018-05-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular determinants of alpha-conotoxin potency for inhibition of human and rat alpha6beta4 nicotinic acetylcholine receptors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30249616 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hone Arik J. . 2 Talley Todd T. . 3 Bobango Janet . . 4 'Huidobro Melo' Cesar . . 5 Hararah Fuaad . . 6 Gajewiak Joanna . . 7 Christensen Sean . . 8 Harvey Peta J. . 9 Craik David J. . 10 McIntosh 'J Michael' M. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 46 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17838 _Page_last 17852 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name [P13A]PeIA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label [P13A]PeIA $P13A-PeIA 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_P13A-PeIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common [P13A]PeIA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GCCSHPACSVNHAELCX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 HIS 6 PRO 7 ALA 8 CYS 9 SER 10 VAL 11 ASN 12 HIS 13 ALA 14 GLU 15 LEU 16 CYS 17 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P13A-PeIA . . . . . . 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 $P13A-PeIA '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 $P13A-PeIA 1.0 mM 'natural abundance' DSS 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 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 pH 3.5 . pH pressure 1 . atm temperature 298 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N 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 [P13A]PeIA _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 GLY HA2 H 3.935 0.002 2 2 1 1 GLY HA3 H 3.935 0.002 2 3 2 2 CYS H H 8.990 0.000 1 4 2 2 CYS HA H 4.556 0.002 1 5 2 2 CYS HB2 H 3.238 0.002 2 6 2 2 CYS HB3 H 2.640 0.002 2 7 2 2 CYS N N 120.057 0.000 1 8 3 3 CYS H H 8.671 0.002 1 9 3 3 CYS HA H 4.478 0.002 1 10 3 3 CYS HB2 H 3.347 0.005 2 11 3 3 CYS HB3 H 2.786 0.002 2 12 3 3 CYS N N 112.027 0.000 1 13 4 4 SER H H 7.832 0.002 1 14 4 4 SER HA H 4.485 0.002 1 15 4 4 SER HB2 H 3.792 0.008 2 16 4 4 SER HB3 H 3.792 0.008 2 17 4 4 SER N N 114.215 0.000 1 18 5 5 HIS H H 8.170 0.003 1 19 5 5 HIS HA H 5.282 0.002 1 20 5 5 HIS HB2 H 3.345 0.001 2 21 5 5 HIS HB3 H 3.345 0.001 2 22 5 5 HIS HD2 H 7.424 0.001 1 23 5 5 HIS HE1 H 8.655 0.000 1 24 5 5 HIS N N 120.496 0.000 1 25 6 6 PRO HA H 4.458 0.001 1 26 6 6 PRO HB2 H 2.414 0.002 2 27 6 6 PRO HB3 H 2.187 0.000 2 28 6 6 PRO HG2 H 2.029 0.002 2 29 6 6 PRO HG3 H 1.989 0.005 2 30 6 6 PRO HD2 H 4.011 0.010 2 31 6 6 PRO HD3 H 4.013 0.011 2 32 7 7 ALA H H 8.534 0.004 1 33 7 7 ALA HA H 4.169 0.003 1 34 7 7 ALA HB H 1.398 0.001 1 35 7 7 ALA N N 116.821 0.000 1 36 8 8 CYS H H 7.968 0.001 1 37 8 8 CYS HA H 4.691 0.003 1 38 8 8 CYS HB2 H 4.132 0.007 2 39 8 8 CYS HB3 H 3.334 0.007 2 40 8 8 CYS N N 115.914 0.000 1 41 9 9 SER H H 8.939 0.001 1 42 9 9 SER HA H 4.172 0.003 1 43 9 9 SER HB2 H 3.995 0.001 2 44 9 9 SER HB3 H 3.995 0.001 2 45 9 9 SER N N 119.355 0.000 1 46 10 10 VAL H H 7.906 0.001 1 47 10 10 VAL HA H 4.002 0.002 1 48 10 10 VAL HB H 2.220 0.003 1 49 10 10 VAL HG1 H 1.022 0.002 2 50 10 10 VAL HG2 H 0.948 0.008 2 51 10 10 VAL N N 119.572 0.000 1 52 11 11 ASN H H 7.331 0.004 1 53 11 11 ASN HA H 4.910 0.012 1 54 11 11 ASN HB2 H 2.755 0.011 2 55 11 11 ASN HB3 H 2.750 0.010 2 56 11 11 ASN HD21 H 7.609 0.004 2 57 11 11 ASN HD22 H 6.919 0.002 2 58 11 11 ASN N N 116.635 0.000 1 59 11 11 ASN ND2 N 112.956 0.002 1 60 12 12 HIS H H 7.926 0.004 1 61 12 12 HIS HA H 4.921 0.013 1 62 12 12 HIS HB2 H 3.467 0.005 2 63 12 12 HIS HB3 H 2.927 0.007 2 64 12 12 HIS HD2 H 7.501 0.001 1 65 12 12 HIS HE1 H 8.720 0.000 1 66 12 12 HIS N N 119.902 0.000 1 67 13 13 ALA H H 8.509 0.002 1 68 13 13 ALA HA H 4.144 0.001 1 69 13 13 ALA HB H 1.436 0.002 1 70 13 13 ALA N N 124.158 0.000 1 71 14 14 GLU H H 8.547 0.003 1 72 14 14 GLU HA H 4.167 0.001 1 73 14 14 GLU HB2 H 2.118 0.004 2 74 14 14 GLU HB3 H 2.118 0.004 2 75 14 14 GLU HG2 H 2.545 0.007 2 76 14 14 GLU HG3 H 2.491 0.004 2 77 14 14 GLU N N 116.844 0.000 1 78 15 15 LEU H H 7.826 0.001 1 79 15 15 LEU HA H 4.287 0.002 1 80 15 15 LEU HB2 H 1.882 0.003 2 81 15 15 LEU HB3 H 1.734 0.004 2 82 15 15 LEU HG H 1.540 0.004 1 83 15 15 LEU HD1 H 0.930 0.001 2 84 15 15 LEU HD2 H 0.817 0.001 2 85 15 15 LEU N N 120.080 0.000 1 86 16 16 CYS H H 8.061 0.002 1 87 16 16 CYS HA H 4.838 0.008 1 88 16 16 CYS HB2 H 3.408 0.005 2 89 16 16 CYS HB3 H 2.726 0.005 2 90 16 16 CYS N N 115.557 0.000 1 91 17 17 NH2 HN1 H 7.507 0.001 2 92 17 17 NH2 HN2 H 7.418 0.001 2 stop_ save_