data_20114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alpha-conotoxin FI ; _BMRB_accession_number 20114 _BMRB_flat_file_name bmr20114.str _Entry_type original _Submission_date 2009-12-29 _Accession_date 2009-12-29 _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 Yun Jung-A . . 2 Lee Seungkyu . . 3 Rho 'Sung Hun' . . 4 Jung 'Hoi Jong' . . 5 Kim 'Jae Il' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author 'original release, coordinate file annotated by PDBj' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title . _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Seungkyu . . 2 Yun Jung-A . . 3 Rho 'Sung Hun' . . 4 Jung 'Hoi Jong' . . 5 Kim 'Jae Il' . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'alpha-conotoxin FI' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-conotoxin FI' $alpha-conotoxin_FI 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_alpha-conotoxin_FI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-conotoxin_FI _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence GCCEIPACIMNNPDYC loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 GLU 5 ILE 6 PRO 7 ALA 8 CYS 9 ILE 10 MET 11 ASN 12 ASN 13 PRO 14 ASP 15 TYR 16 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-conotoxin_FI . . . . . . 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 $alpha-conotoxin_FI . . . . . . 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 $alpha-conotoxin_FI 4.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' refinement 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_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-1H_NOESY_3 _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 temperature 298 . K pH 5.8 . pH 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 TSP H 1 protons ppm 0 internal direct . . . 1.0 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 DQF-COSY' '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 'alpha-conotoxin FI' _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 2 2 CYS HA H 4.432 . 1 2 2 2 CYS HB2 H 3.401 . 2 3 2 2 CYS HB3 H 2.873 . 2 4 3 3 CYS H H 8.721 . 1 5 3 3 CYS HA H 4.725 . 1 6 3 3 CYS HB2 H 3.471 . 2 7 3 3 CYS HB3 H 2.875 . 2 8 4 4 GLU H H 7.986 . 1 9 4 4 GLU HA H 4.569 . 1 10 4 4 GLU HB2 H 2.238 . 2 11 4 4 GLU HB3 H 2.383 . 2 12 4 4 GLU HG2 H 2.496 . . 13 4 4 GLU HG3 H 2.496 . . 14 5 5 ILE H H 8.244 . 1 15 5 5 ILE HA H 4.775 . 1 16 5 5 ILE HB H 2.247 . 1 17 5 5 ILE HD1 H 0.926 . 1 18 5 5 ILE HG12 H 1.219 . 2 19 5 5 ILE HG13 H 1.122 . 2 20 5 5 ILE HG2 H 1.772 . 1 21 6 6 PRO HA H 4.259 . 1 22 6 6 PRO HB2 H 2.263 . 2 23 6 6 PRO HB3 H 2.094 . 2 24 6 6 PRO HD2 H 4.175 . 2 25 6 6 PRO HD3 H 4.025 . 2 26 6 6 PRO HG2 H 2.295 . . 27 6 6 PRO HG3 H 2.295 . . 28 7 7 ALA H H 8.629 . 1 29 7 7 ALA HA H 4.201 . 1 30 7 7 ALA HB H 1.460 . 1 31 8 8 CYS H H 7.785 . 1 32 8 8 CYS HA H 4.398 . 1 33 8 8 CYS HB2 H 4.523 . 2 34 8 8 CYS HB3 H 3.358 . 2 35 9 9 ILE H H 8.309 . 1 36 9 9 ILE HA H 3.684 . 1 37 9 9 ILE HB H 1.989 . 1 38 9 9 ILE HG12 H 0.918 . 2 39 9 9 ILE HG13 H 1.002 . 2 40 9 9 ILE HG2 H 1.141 . 1 41 10 10 MET H H 7.775 . 1 42 10 10 MET HA H 4.208 . 1 43 10 10 MET HB2 H 2.157 . . 44 10 10 MET HB3 H 2.157 . . 45 10 10 MET HG2 H 2.673 . . 46 10 10 MET HG3 H 2.673 . . 47 11 11 ASN H H 7.383 . 1 48 11 11 ASN HA H 4.859 . 1 49 11 11 ASN HB2 H 2.847 . 2 50 11 11 ASN HB3 H 3.010 . 2 51 11 11 ASN HD21 H 7.006 . 2 52 11 11 ASN HD22 H 7.681 . 2 53 12 12 ASN H H 7.802 . 1 54 12 12 ASN HA H 5.318 . 1 55 12 12 ASN HB2 H 2.702 . 2 56 12 12 ASN HB3 H 2.804 . 2 57 12 12 ASN HD21 H 7.754 . 2 58 12 12 ASN HD22 H 7.262 . 2 59 13 13 PRO HA H 4.491 . 1 60 13 13 PRO HB2 H 2.407 . 2 61 13 13 PRO HB3 H 2.076 . 2 62 13 13 PRO HD2 H 3.783 . 2 63 13 13 PRO HD3 H 3.559 . 2 64 13 13 PRO HG2 H 2.141 . . 65 13 13 PRO HG3 H 2.141 . . 66 14 14 ASP H H 8.547 . 1 67 14 14 ASP HA H 4.588 . 1 68 14 14 ASP HB2 H 2.778 . 2 69 14 14 ASP HB3 H 2.772 . 2 70 15 15 TYR H H 7.903 . 1 71 15 15 TYR HA H 4.487 . 1 72 15 15 TYR HB2 H 3.117 . 2 73 15 15 TYR HB3 H 3.256 . 2 74 15 15 TYR HD1 H 7.175 . 3 75 15 15 TYR HD2 H 7.175 . 3 76 15 15 TYR HE1 H 6.886 . 3 77 15 15 TYR HE2 H 6.886 . 3 78 16 16 CYS H H 7.928 . 1 79 16 16 CYS HA H 4.828 . 1 80 16 16 CYS HB2 H 3.424 . 2 81 16 16 CYS HB3 H 2.804 . 2 stop_ save_