data_25129 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; cBru9a ; _BMRB_accession_number 25129 _BMRB_flat_file_name bmr25129.str _Entry_type original _Submission_date 2014-08-05 _Accession_date 2014-08-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akcan Muharrem . . 2 Clark Richard J. . 3 Daly Norelle L. . 4 Conibear Anne C. . 5 'de Faoite' Andrew C . 6 Heghinian Mari C. . 7 Adams David J. . 8 Mari Frank . . 9 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" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25128 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' 2MSO 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' stop_ _Original_release_date 2015-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Transforming conotoxins into cyclotides: backbone cyclization of P-superfamily conotoxins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26172377 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akcan Muharrem . . 2 Clark Richard J. . 3 Daly Norelle L. . 4 Conibear Anne C. . 5 'de Faoite' Andrew C . 6 Heghinian Mari C. . 7 Adams David J. . 8 Mari Frank . . 9 Craik David J. . stop_ _Journal_abbreviation Biopolymers _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cBru9a $cBru9a 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_cBru9a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cBru9a _Molecular_mass 2809.185 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; SCGGSCFGGCWXGCSCYART CFRDGLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 CYS 3 3 GLY 4 4 GLY 5 5 SER 6 6 CYS 7 7 PHE 8 8 GLY 9 9 GLY 10 10 CYS 11 11 TRP 12 12 HYP 13 13 GLY 14 14 CYS 15 15 SER 16 16 CYS 17 17 TYR 18 18 ALA 19 19 ARG 20 20 THR 21 21 CYS 22 22 PHE 23 23 ARG 24 24 ASP 25 25 GLY 26 26 LEU 27 27 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MSQ "Solution Study Of Cbru9a" 100.00 27 100.00 100.00 7.82e-08 stop_ 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cBru9a "Wood's brown cone" 101289 Eukaryota Metazoa Conus brunneus 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 _Details $cBru9a 'chemical synthesis' . . . . . 'Solid phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details cBru9a loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cBru9a . mM 0.05 0.2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 900 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 water H 1 protons ppm 4.79 internal direct . . . 1 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 TOCSY' '2D 1H-1H NOESY' 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 cBru9a _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 SER H H 7.889 0.001 1 2 1 1 SER HA H 4.552 0.001 1 3 1 1 SER HB2 H 3.928 0.002 1 4 1 1 SER HB3 H 3.805 0.001 1 5 2 2 CYS H H 7.947 0.001 1 6 2 2 CYS HA H 4.583 0.001 1 7 2 2 CYS HB2 H 2.929 0.002 2 8 2 2 CYS HB3 H 2.880 0.002 2 9 3 3 GLY H H 7.215 0.000 1 10 3 3 GLY HA2 H 2.865 0.004 1 11 3 3 GLY HA3 H 3.503 0.001 1 12 4 4 GLY H H 7.860 0.001 1 13 4 4 GLY HA2 H 4.356 0.000 2 14 4 4 GLY HA3 H 3.686 0.001 2 15 5 5 SER H H 7.954 0.002 1 16 5 5 SER HA H 4.743 0.001 1 17 5 5 SER HB2 H 4.042 0.001 2 18 5 5 SER HB3 H 3.857 0.001 2 19 6 6 CYS H H 8.675 0.001 1 20 6 6 CYS HA H 4.354 0.001 1 21 6 6 CYS HB2 H 3.221 0.001 1 22 6 6 CYS HB3 H 3.129 0.001 1 23 7 7 PHE H H 8.274 0.000 1 24 7 7 PHE HA H 4.432 0.001 1 25 7 7 PHE HB2 H 3.148 0.001 2 26 7 7 PHE HB3 H 3.066 0.001 2 27 7 7 PHE HD1 H 7.288 0.001 3 28 7 7 PHE HD2 H 7.288 0.001 3 29 8 8 GLY H H 8.181 0.001 1 30 8 8 GLY HA2 H 3.946 0.008 2 31 8 8 GLY HA3 H 3.926 0.008 2 32 9 9 GLY H H 7.766 0.001 1 33 9 9 GLY HA2 H 3.740 0.002 2 34 9 9 GLY HA3 H 4.557 0.002 2 35 10 10 CYS H H 8.933 0.001 1 36 10 10 CYS HA H 4.954 0.007 1 37 10 10 CYS HB2 H 2.742 0.002 1 38 10 10 CYS HB3 H 2.998 0.002 1 39 11 11 TRP H H 8.159 0.001 1 40 11 11 TRP HA H 4.948 0.002 1 41 11 11 TRP HB2 H 3.424 0.002 2 42 11 11 TRP HB3 H 3.177 0.002 2 43 11 11 TRP HD1 H 7.291 0.002 1 44 11 11 TRP HE3 H 7.711 0.001 1 45 12 12 HYP HA H 4.615 0.005 1 46 12 12 HYP HB2 H 2.090 0.002 1 47 12 12 HYP HB3 H 2.090 0.002 1 48 12 12 HYP HD22 H 3.573 0.002 1 49 12 12 HYP HD23 H 3.830 0.001 1 50 12 12 HYP HG H 2.360 0.001 1 51 13 13 GLY H H 8.950 0.001 1 52 13 13 GLY HA2 H 3.747 0.000 2 53 13 13 GLY HA3 H 4.425 0.002 2 54 14 14 CYS H H 8.409 0.001 1 55 14 14 CYS HA H 5.208 0.003 1 56 14 14 CYS HB2 H 3.709 0.002 1 57 14 14 CYS HB3 H 3.054 0.003 1 58 15 15 SER H H 9.120 0.001 1 59 15 15 SER HA H 4.858 0.001 1 60 15 15 SER HB2 H 3.790 0.003 2 61 15 15 SER HB3 H 3.877 0.001 2 62 16 16 CYS H H 9.014 0.001 1 63 16 16 CYS HA H 5.038 0.001 1 64 16 16 CYS HB2 H 3.089 0.001 1 65 16 16 CYS HB3 H 3.235 0.002 1 66 17 17 TYR H H 9.557 0.000 1 67 17 17 TYR HA H 4.639 0.003 1 68 17 17 TYR HB2 H 2.724 0.002 2 69 17 17 TYR HB3 H 2.878 0.002 2 70 17 17 TYR HD1 H 7.394 0.002 3 71 17 17 TYR HD2 H 7.394 0.002 3 72 17 17 TYR HE1 H 6.874 0.001 3 73 17 17 TYR HE2 H 6.874 0.001 3 74 18 18 ALA H H 8.781 0.002 1 75 18 18 ALA HA H 3.820 0.001 1 76 18 18 ALA HB H 1.186 0.001 1 77 19 19 ARG H H 8.533 0.001 1 78 19 19 ARG HA H 3.851 0.002 1 79 19 19 ARG HB2 H 2.185 0.001 2 80 19 19 ARG HB3 H 2.185 0.001 2 81 19 19 ARG HG2 H 1.591 0.004 2 82 19 19 ARG HG3 H 1.591 0.004 2 83 19 19 ARG HD2 H 3.268 0.002 2 84 19 19 ARG HD3 H 3.268 0.002 2 85 19 19 ARG HE H 7.247 0.005 1 86 20 20 THR H H 8.239 0.001 1 87 20 20 THR HA H 4.769 0.000 1 88 20 20 THR HB H 4.196 0.003 1 89 20 20 THR HG2 H 1.191 0.003 1 90 21 21 CYS H H 8.569 0.001 1 91 21 21 CYS HA H 5.185 0.001 1 92 21 21 CYS HB2 H 2.721 0.003 1 93 21 21 CYS HB3 H 2.595 0.002 1 94 22 22 PHE H H 9.600 0.002 1 95 22 22 PHE HA H 5.079 0.003 1 96 22 22 PHE HB2 H 2.949 0.003 2 97 22 22 PHE HB3 H 3.203 0.001 2 98 22 22 PHE HD1 H 7.120 0.002 3 99 22 22 PHE HD2 H 7.120 0.002 3 100 23 23 ARG H H 8.563 0.001 1 101 23 23 ARG HA H 4.396 0.003 1 102 23 23 ARG HB2 H 2.122 0.002 1 103 23 23 ARG HB3 H 1.846 0.004 1 104 23 23 ARG HG2 H 1.554 0.002 2 105 23 23 ARG HG3 H 1.671 0.001 2 106 23 23 ARG HD2 H 3.242 0.002 2 107 23 23 ARG HD3 H 3.242 0.002 2 108 23 23 ARG HE H 7.180 0.001 1 109 24 24 ASP H H 9.081 0.001 1 110 24 24 ASP HA H 4.371 0.002 1 111 24 24 ASP HB2 H 2.759 0.001 2 112 24 24 ASP HB3 H 2.924 0.001 2 113 25 25 GLY H H 8.638 0.002 1 114 25 25 GLY HA2 H 3.713 0.001 2 115 25 25 GLY HA3 H 4.242 0.001 2 116 26 26 LEU H H 8.042 0.002 1 117 26 26 LEU HA H 5.020 0.002 1 118 26 26 LEU HB2 H 1.653 0.001 2 119 26 26 LEU HB3 H 1.653 0.001 2 120 26 26 LEU HG H 1.722 0.003 1 121 26 26 LEU HD1 H 1.014 0.003 2 122 26 26 LEU HD2 H 1.014 0.003 2 123 27 27 PRO HA H 4.434 0.002 1 124 27 27 PRO HB2 H 1.967 0.002 2 125 27 27 PRO HB3 H 1.967 0.002 2 126 27 27 PRO HG2 H 2.115 0.001 2 127 27 27 PRO HG3 H 2.030 0.002 2 128 27 27 PRO HD2 H 3.790 0.002 2 129 27 27 PRO HD3 H 3.790 0.002 2 stop_ save_