data_6 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Apamin in Solution: A Two-Dimensional Nuclear Magnetic Resonance Study ; _BMRB_accession_number 6 _BMRB_flat_file_name bmr6.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 Wemmer David . . 2 Kallenbach Neville R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-09 revision BMRB 'update 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 ; Wemmer, David, Kallenbach, Neville R., "Structure of Apamin in Solution: A Two-Dimensional Nuclear Magnetic Resonance Study," Biochemistry 22, 1901-1906 (1983). ; _Citation_title ; Structure of Apamin in Solution: A Two-Dimensional Nuclear Magnetic Resonance Study ; _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 Wemmer David . . 2 Kallenbach Neville R. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 22 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1901 _Page_last 1906 _Year 1983 _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 2015-01-28 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 7.36e-03 BMRB 340 apamin 100.00 18 100.00 100.00 7.36e-03 BMRB 341 apamin 100.00 18 100.00 100.00 7.36e-03 BMRB 342 apamin 100.00 18 100.00 100.00 7.36e-03 BMRB 418 apamin 100.00 18 100.00 100.00 7.36e-03 EMBL CAR56721 "apamin protein precursor [Apis mellifera]" 100.00 46 100.00 100.00 9.70e-04 GB AAB34402 "apamin [Apis mellifera]" 100.00 46 100.00 100.00 9.70e-04 GB AAO19578 "preproapamin [Apis cerana cerana]" 100.00 46 100.00 100.00 8.39e-04 PRF 670258A apamine 100.00 18 100.00 100.00 7.36e-03 REF NP_001011612 "apamin preproprotein [Apis mellifera]" 100.00 46 100.00 100.00 9.70e-04 SP P01500 "RecName: Full=Apamin; Flags: Precursor [Apis mellifera]" 100.00 46 100.00 100.00 9.70e-04 SP Q86QT2 "RecName: Full=Apamin; Flags: Precursor [Apis cerana cerana]" 100.00 46 100.00 100.00 8.39e-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 _Strain _Fraction $apamin 'honey bee' 7460 Eukaryota Metazoa Apis mellifera generic 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_ ############################# # 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 2 . 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 DSS 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 . 1 CYS HA H 4.55 . 1 2 . 1 CYS HB2 H 3.23 . 2 3 . 1 CYS HB3 H 3.1 . 2 4 . 2 ASN H H 9.11 . 1 5 . 2 ASN HA H 4.84 . 1 6 . 2 ASN HB2 H 2.74 . 2 7 . 2 ASN HB3 H 3.05 . 2 8 . 3 CYS H H 9 . 1 9 . 3 CYS HA H 4.63 . 1 10 . 3 CYS HB2 H 3.3 . 2 11 . 3 CYS HB3 H 2.75 . 2 12 . 4 LYS H H 8.02 . 1 13 . 4 LYS HA H 4.2 . 1 14 . 4 LYS HB2 H 1.85 . 1 15 . 4 LYS HB3 H 1.85 . 1 16 . 4 LYS HG2 H 1.45 . 1 17 . 4 LYS HG3 H 1.45 . 1 18 . 4 LYS HD2 H 1.68 . 1 19 . 4 LYS HD3 H 1.68 . 1 20 . 4 LYS HE2 H 2.96 . 1 21 . 4 LYS HE3 H 2.96 . 1 22 . 4 LYS HZ H 7.5 . 1 23 . 5 ALA H H 7.24 . 1 24 . 5 ALA HA H 4.52 . 1 25 . 5 ALA HB H 1.16 . 1 26 . 6 PRO HA H 4.4 . 1 27 . 6 PRO HB2 H 2.31 . 1 28 . 6 PRO HB3 H 2.31 . 1 29 . 6 PRO HG2 H 1.98 . 2 30 . 6 PRO HG3 H 2.14 . 2 31 . 6 PRO HD2 H 3.44 . 2 32 . 6 PRO HD3 H 3.55 . 2 33 . 7 GLU H H 9.05 . 1 34 . 7 GLU HA H 4.39 . 1 35 . 7 GLU HB2 H 2.16 . 1 36 . 7 GLU HB3 H 2.16 . 1 37 . 7 GLU HG2 H 2.31 . 1 38 . 7 GLU HG3 H 2.31 . 1 39 . 8 THR H H 7.43 . 1 40 . 8 THR HA H 4.6 . 1 41 . 8 THR HB H 4.66 . 1 42 . 8 THR HG2 H 1.25 . 1 43 . 9 ALA H H 8.93 . 1 44 . 9 ALA HA H 4.14 . 1 45 . 9 ALA HB H 1.44 . 1 46 . 10 LEU H H 8.28 . 1 47 . 10 LEU HA H 4.07 . 1 48 . 10 LEU HB2 H 1.62 . 1 49 . 10 LEU HB3 H 1.62 . 1 50 . 10 LEU HG H 1.57 . 1 51 . 10 LEU HD1 H .88 . 2 52 . 10 LEU HD2 H .92 . 2 53 . 11 CYS H H 7.75 . 1 54 . 11 CYS HA H 4.52 . 1 55 . 11 CYS HB2 H 2.74 . 2 56 . 11 CYS HB3 H 3.16 . 2 57 . 12 ALA H H 8.44 . 1 58 . 12 ALA HA H 3.81 . 1 59 . 12 ALA HB H 1.43 . 1 60 . 13 ARG H H 8.21 . 1 61 . 13 ARG HA H 4.08 . 1 62 . 13 ARG HB2 H 1.92 . 1 63 . 13 ARG HB3 H 1.92 . 1 64 . 13 ARG HG2 H 1.7 . 1 65 . 13 ARG HG3 H 1.7 . 1 66 . 13 ARG HD2 H 3.15 . 1 67 . 13 ARG HD3 H 3.15 . 1 68 . 13 ARG HE H 7.2 . 1 69 . 13 ARG HH11 H 6.65 . 1 70 . 13 ARG HH12 H 6.65 . 1 71 . 13 ARG HH21 H 6.65 . 1 72 . 13 ARG HH22 H 6.65 . 1 73 . 14 ARG H H 7.96 . 1 74 . 14 ARG HA H 4.08 . 1 75 . 14 ARG HB2 H 1.98 . 1 76 . 14 ARG HB3 H 1.98 . 1 77 . 14 ARG HG2 H 1.74 . 1 78 . 14 ARG HG3 H 1.74 . 1 79 . 14 ARG HD2 H 3.16 . 1 80 . 14 ARG HD3 H 3.16 . 1 81 . 14 ARG HE H 7.22 . 1 82 . 14 ARG HH11 H 6.65 . 1 83 . 14 ARG HH21 H 6.65 . 1 84 . 14 ARG HH22 H 6.65 . 1 85 . 15 CYS H H 8.35 . 1 86 . 15 CYS HA H 4.38 . 1 87 . 15 CYS HB2 H 2.99 . 1 88 . 15 CYS HB3 H 2.99 . 1 89 . 16 GLN H H 7.65 . 1 90 . 16 GLN HA H 4.2 . 1 91 . 16 GLN HB2 H 2.15 . 1 92 . 16 GLN HB3 H 2.15 . 1 93 . 16 GLN HG2 H 2.44 . 1 94 . 16 GLN HG3 H 2.44 . 1 95 . 17 GLN H H 7.92 . 1 96 . 17 GLN HA H 4.22 . 1 97 . 17 GLN HB2 H 2.04 . 1 98 . 17 GLN HB3 H 2.04 . 1 99 . 17 GLN HG2 H 2.36 . 1 100 . 17 GLN HG3 H 2.36 . 1 101 . 18 HIS H H 8.31 . 1 102 . 18 HIS HA H 4.63 . 1 103 . 18 HIS HB2 H 3.13 . 2 104 . 18 HIS HB3 H 3.23 . 2 105 . 18 HIS HD2 H 7.32 . 1 106 . 18 HIS HE1 H 8.61 . 1 stop_ save_