data_341 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N Chemical Shifts of Backbone Amides in Bovine Pancreatic Trypsin Inhibitor ; _BMRB_accession_number 341 _BMRB_flat_file_name bmr341.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 Glushka John . . 2 Lee Maria . . 3 Coffin Scott . . 4 Cowburn David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 16 "15N chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Glushka, John, Lee, Maria, Coffin, Scott, Cowburn, David, "15N Chemical Shifts of Backbone Amides in Bovine Pancreatic Trypsin Inhibitor," J. Am. Chem. Soc. 111, 7716-7722 (1989). ; _Citation_title '15N Chemical Shifts of Backbone Amides in Bovine Pancreatic Trypsin Inhibitor' _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 Glushka John . . 2 Lee Maria . . 3 Coffin Scott . . 4 Cowburn David . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 111 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7716 _Page_last 7722 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_apamin _Saveframe_category molecular_system _Mol_system_name apamin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label apamin $apamin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_apamin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common apamin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence CNCKAPETALCARRCQQH loop_ _Residue_seq_code _Residue_label 1 CYS 2 ASN 3 CYS 4 LYS 5 ALA 6 PRO 7 GLU 8 THR 9 ALA 10 LEU 11 CYS 12 ALA 13 ARG 14 ARG 15 CYS 16 GLN 17 GLN 18 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 BMRB 339 apamin 100.00 18 100.00 100.00 8.52e-03 BMRB 340 apamin 100.00 18 100.00 100.00 8.52e-03 BMRB 342 apamin 100.00 18 100.00 100.00 8.52e-03 BMRB 418 apamin 100.00 18 100.00 100.00 8.52e-03 EMBL CAR56721 "apamin protein precursor [Apis mellifera]" 100.00 46 100.00 100.00 1.12e-03 GB AAB34402 "apamin [Apis mellifera]" 100.00 46 100.00 100.00 1.12e-03 GB AAO19578 "preproapamin [Apis cerana cerana]" 100.00 46 100.00 100.00 9.72e-04 PRF 670258A apamine 100.00 18 100.00 100.00 8.52e-03 REF NP_001011612 "apamin preproprotein [Apis mellifera]" 100.00 46 100.00 100.00 1.12e-03 SP P01500 "RecName: Full=Apamin; Flags: Precursor" 100.00 46 100.00 100.00 1.12e-03 SP Q86QT2 "RecName: Full=Apamin; Flags: Precursor [Apis cerana cerana]" 100.00 46 100.00 100.00 9.72e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $apamin bee 7460 Eukaryota Metazoa Apis Mellifera venom 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 $apamin '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_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one 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 . na temperature 298 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 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 apamin _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 ASN H H 10.14 . 1 2 . 2 ASN N N 129.6 . 1 3 . 3 CYS H H 8.98 . 1 4 . 3 CYS N N 120 . 1 5 . 4 LYS H H 8.03 . 1 6 . 4 LYS N N 119.4 . 1 7 . 5 ALA H H 7.18 . 1 8 . 5 ALA N N 119.8 . 1 9 . 7 GLU H H 10.52 . 1 10 . 7 GLU N N 124 . 1 11 . 8 THR H H 7.2 . 1 12 . 8 THR N N 105.8 . 1 13 . 9 ALA H H 9 . 1 14 . 9 ALA N N 125.9 . 1 15 . 10 LEU H H 8.25 . 1 16 . 10 LEU N N 120 . 1 17 . 11 CYS H H 7.93 . 1 18 . 11 CYS N N 117.2 . 1 19 . 12 ALA H H 8.4 . 1 20 . 12 ALA N N 122.8 . 1 21 . 13 ARG H H 8 . 1 22 . 13 ARG N N 117.6 . 1 23 . 14 ARG H H 8.34 . 1 24 . 14 ARG N N 120.9 . 1 25 . 15 CYS H H 8.48 . 1 26 . 15 CYS N N 116.7 . 1 27 . 16 GLN H H 7.72 . 1 28 . 16 GLN N N 119 . 1 29 . 17 GLN H H 7.93 . 1 30 . 17 GLN N N 118.9 . 1 31 . 18 HIS H H 8.24 . 1 32 . 18 HIS N N 118.6 . 1 stop_ save_