data_241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance Spectra of Cardioactive Polypeptides from Sea Anemones ; _BMRB_accession_number 241 _BMRB_flat_file_name bmr241.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Gooley Paul R. . 2 Blunt John W. . 3 Beress Lazlo . . 4 Norton Ted R. . 5 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Gooley, Paul R., Blunt, John W., Beress, Lazlo, Norton, Ted R., Norton, Raymond S., "Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance Spectra of Cardioactive Polypeptides from Sea Anemones," J. Biol. Chem. 261 (4), 1536-1541 (1986). ; _Citation_title ; Assignment of Aromatic Resonances in the H1 Nuclear Magnetic Resonance Spectra of Cardioactive Polypeptides from Sea Anemones ; _Citation_status published _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 Gooley Paul R. . 2 Blunt John W. . 3 Beress Lazlo . . 4 Norton Ted R. . 5 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 261 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1536 _Page_last 1541 _Year 1986 _Details . save_ ################################## # Molecular system description # ################################## save_system_toxin_ATX_II _Saveframe_category molecular_system _Mol_system_name 'toxin ATX II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'toxin ATX II' $toxin_ATX_II stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_toxin_ATX_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'toxin ATX II' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; XXXXXXXXXXXXXXXXXXXX XXWXXXXXXXWHXXXXHXXX XXW ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 X 5 X 6 X 7 X 8 X 9 X 10 X 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 X 19 X 20 X 21 X 22 X 23 TRP 24 X 25 X 26 X 27 X 28 X 29 X 30 X 31 TRP 32 HIS 33 X 34 X 35 X 36 X 37 HIS 38 X 39 X 40 X 41 X 42 X 43 TRP stop_ _Sequence_homology_query_date 2003-03-09 _Sequence_homology_query_revised_last_date 2001-05-09 save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $toxin_ATX_II 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.7 . pH temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 DSS H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'toxin ATX II' _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 . 23 TRP HD1 H 6.8 0.02 1 2 . 32 HIS HD2 H 7.16 0.02 1 3 . 37 HIS HD2 H 7.25 0.02 1 4 . 37 HIS HE1 H 8.54 0.02 1 5 . 43 TRP HD1 H 7.18 0.02 1 6 . 43 TRP HE1 H 10.22 0.02 1 7 . 43 TRP HE3 H 7.62 0.02 1 8 . 43 TRP HZ2 H 7.51 0.02 1 9 . 43 TRP HZ3 H 7.16 0.02 1 10 . 43 TRP HH2 H 7.22 0.02 1 stop_ save_