data_2331 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Individual Assignments of the Amide Proton Resonances Involved in the Triple-Stranded Antiparallel Pleated beta-Sheet Structure of a Long Neurotoxin, Laticauda Semifasciata III from Laticauda semifasciata ; _BMRB_accession_number 2331 _BMRB_flat_file_name bmr2331.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 Inagaki Fuyuhiko . . 2 Clayden Nigel J. . 3 Tamiya Nobuo . . 4 Williams Robert J.P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 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 ; Inagaki, Fuyuhiko, Clayden, Nigel J., Tamiya, Nobuo, Williams, Robert J. P., "Individual Assignments of the Amide Proton Resonances Involved in the Triple-Stranded Antiparallel Pleated beta-Sheet Structure of a Long Neurotoxin, Laticauda Semifasciata III from Laticauda semifasciata," Eur. J. Biochem. 123, 99-104 (1982). ; _Citation_title ; Individual Assignments of the Amide Proton Resonances Involved in the Triple-Stranded Antiparallel Pleated beta-Sheet Structure of a Long Neurotoxin, Laticauda Semifasciata III from Laticauda semifasciata ; _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 Inagaki Fuyuhiko . . 2 Clayden Nigel J. . 3 Tamiya Nobuo . . 4 Williams Robert J.P. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 123 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 104 _Year 1982 _Details . save_ ################################## # Molecular system description # ################################## save_system_Laticauda_semifasciata_III _Saveframe_category molecular_system _Mol_system_name 'Laticauda semifasciata III' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Laticauda semifasciata III' $Laticauda_semifasciata_III stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Laticauda_semifasciata_III _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Laticauda semifasciata III' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; XXXYLXXHXTXXXXXXXXIC YVKSWXXXXXXXXXXVLEFG CAXXXXXXXXXXXIKCCXXX XXNTY ; loop_ _Residue_seq_code _Residue_label 1 X 2 X 3 X 4 TYR 5 LEU 6 X 7 X 8 HIS 9 X 10 THR 11 X 12 X 13 X 14 X 15 X 16 X 17 X 18 X 19 ILE 20 CYS 21 TYR 22 VAL 23 LYS 24 SER 25 TRP 26 X 27 X 28 X 29 X 30 X 31 X 32 X 33 X 34 X 35 X 36 VAL 37 LEU 38 GLU 39 PHE 40 GLY 41 CYS 42 ALA 43 X 44 X 45 X 46 X 47 X 48 X 49 X 50 X 51 X 52 X 53 X 54 ILE 55 LYS 56 CYS 57 CYS 58 X 59 X 60 X 61 X 62 X 63 ASN 64 THR 65 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 611 "neurotoxin III" 95.38 65 100.00 100.00 3.25e-02 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 $Laticauda_semifasciata_III krait 8631 Eukaryota Metazoa Laticauda semifasciata 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 $Laticauda_semifasciata_III '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 4.7 . na 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 _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 'Laticauda semifasciata III' _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 . 20 CYS H H 9.09 . 1 2 . 20 CYS HA H 5.98 . 1 3 . 21 TYR H H 9.09 . 1 4 . 21 TYR HA H 6.45 . 1 5 . 21 TYR HB2 H 3.04 . 2 6 . 21 TYR HB3 H 2.77 . 2 7 . 22 VAL H H 8.91 . 1 8 . 22 VAL HA H 5.12 . 1 9 . 22 VAL HB H 1.57 . 1 10 . 23 LYS H H 9.84 . 1 11 . 23 LYS HA H 5.52 . 1 12 . 24 SER H H 9.25 . 1 13 . 24 SER HA H 5.71 . 1 14 . 25 TRP H H 9.6 . 1 15 . 25 TRP HA H 4.55 . 1 16 . 36 VAL HA H 3.56 . 1 17 . 36 VAL HB H .3 . 1 18 . 37 LEU HA H 5.05 . 1 19 . 38 GLU H H 8.56 . 1 20 . 39 PHE HA H 5.05 . 1 21 . 40 GLY H H 9.44 . 1 22 . 40 GLY HA2 H 3.03 . 2 23 . 40 GLY HA3 H 3.4 . 2 24 . 41 CYS H H 8.29 . 1 25 . 41 CYS HA H 5.71 . 1 26 . 54 ILE HA H 5.29 . 1 27 . 54 ILE HB H 1.92 . 1 28 . 55 LYS H H 8.36 . 1 29 . 55 LYS HA H 5.01 . 1 30 . 56 CYS HA H 5.43 . 1 31 . 57 CYS H H 9.49 . 1 32 . 57 CYS HA H 5.01 . 1 33 . 63 ASN HD21 H 7.64 . 1 34 . 63 ASN HD22 H 7.64 . 1 stop_ save_