data_2275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Identification of Two Antiparallel-sheet Structure of Cobrotoxin in Aqueous Solution by 1H NMR ; _BMRB_accession_number 2275 _BMRB_flat_file_name bmr2275.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 Lee Chang-Shin . . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 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 ; Lee, Chang-Shin, Yu, Chin, "Identification of Two Antiparallel-sheet Structure of Cobrotoxin in Aqueous Solution by 1H NMR," Bull. Magn. Reson. 11 (3/4), 188-192 (1989). ; _Citation_title ; Identification of Two Antiparallel-sheet Structure of Cobrotoxin in Aqueous Solution by 1H NMR ; _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 Lee Chang-Shin . . 2 Yu Chin . . stop_ _Journal_abbreviation 'Bull. Magn. Reson.' _Journal_volume 11 _Journal_issue 3/4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 188 _Page_last 192 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_cobratoxin _Saveframe_category molecular_system _Mol_system_name cobratoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cobratoxin $cobratoxin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cobratoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cobratoxin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; LECHNQQSSQTPTTTGCSGG ETNCYKKRWRDHRGYRTERG CGCPSVKNGIIINCCTTDRC NN ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLU 3 CYS 4 HIS 5 ASN 6 GLN 7 GLN 8 SER 9 SER 10 GLN 11 THR 12 PRO 13 THR 14 THR 15 THR 16 GLY 17 CYS 18 SER 19 GLY 20 GLY 21 GLU 22 THR 23 ASN 24 CYS 25 TYR 26 LYS 27 LYS 28 ARG 29 TRP 30 ARG 31 ASP 32 HIS 33 ARG 34 GLY 35 TYR 36 ARG 37 THR 38 GLU 39 ARG 40 GLY 41 CYS 42 GLY 43 CYS 44 PRO 45 SER 46 VAL 47 LYS 48 ASN 49 GLY 50 ILE 51 ILE 52 ILE 53 ASN 54 CYS 55 CYS 56 THR 57 THR 58 ASP 59 ARG 60 CYS 61 ASN 62 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 1381 cobratoxin 100.00 62 98.39 98.39 9.24e-35 PDB 1COD "Solution Conformation Of Cobrotoxin: A Nuclear Magnetic Resonance And Hybrid Distance Geometry-Dynamical Simulated Annealing St" 100.00 62 98.39 98.39 9.24e-35 PDB 1COE "Solution Conformation Of Cobrotoxin: A Nuclear Magnetic Resonance And Hybrid Distance Geometry-Dynamical Simulated Annealing St" 100.00 62 98.39 98.39 9.24e-35 PDB 1V6P "Crystal Structure Of Cobrotoxin" 100.00 62 98.39 98.39 9.24e-35 EMBL CAA73097 "cobrotoxin [Naja atra]" 100.00 83 98.39 98.39 1.92e-35 GB AAB01538 "cobrotoxin [Naja atra]" 100.00 83 98.39 98.39 1.92e-35 GB AAB03221 "cobrotoxin' [Naja atra]" 100.00 83 98.39 98.39 1.92e-35 GB AAB03222 "cobrotoxin'' [Naja atra]" 100.00 83 98.39 98.39 1.92e-35 GB AAB03223 "cobrotoxin''' [Naja atra]" 100.00 83 98.39 98.39 1.92e-35 GB AAB25735 "neurotoxin, NTX [Naja naja=Formosan cobra, ssp. atra, venom, Peptide, 62 aa]" 100.00 62 98.39 98.39 9.24e-35 SP P60770 "RecName: Full=Cobrotoxin; Short=CBT; AltName: Full=Atratoxin; AltName: Full=Short neurotoxin 1; Flags: Precursor" 100.00 83 98.39 98.39 1.92e-35 SP P60771 "RecName: Full=Cobrotoxin; Short=CBT; AltName: Full=Short neurotoxin I; Short=NT1; Flags: Precursor" 100.00 83 98.39 98.39 1.92e-35 SP Q9PTT0 "RecName: Full=Cobrotoxin homolog; AltName: Full=Short neurotoxin; Flags: Precursor" 100.00 83 98.39 98.39 1.94e-35 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 $cobratoxin cobra 8656 Eukaryota Metazoa Naja atra 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 $cobratoxin '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 3 . na temperature 293 . 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 cobratoxin _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 . 3 CYS H H 8.66 . 1 2 . 3 CYS HA H 5.04 . 1 3 . 3 CYS HB2 H 2.97 . 2 4 . 3 CYS HB3 H 2.35 . 2 5 . 4 HIS H H 9.76 . 1 6 . 4 HIS HA H 5.51 . 1 7 . 4 HIS HB2 H 2.87 . 2 8 . 4 HIS HB3 H 3.86 . 2 9 . 5 ASN H H 8.28 . 1 10 . 5 ASN HA H 4.88 . 1 11 . 14 THR H H 8.96 . 1 12 . 14 THR HA H 4.96 . 1 13 . 14 THR HB H 3.78 . 1 14 . 15 THR H H 8.73 . 1 15 . 15 THR HA H 4.66 . 1 16 . 15 THR HB H 3.78 . 1 17 . 24 CYS H H 9.17 . 1 18 . 24 CYS HA H 5.69 . 1 19 . 24 CYS HB2 H 2.82 . 2 20 . 24 CYS HB3 H 3.29 . 2 21 . 25 TYR H H 8.89 . 1 22 . 25 TYR HA H 6.23 . 1 23 . 25 TYR HB2 H 2.88 . 2 24 . 25 TYR HB3 H 3.89 . 2 25 . 26 LYS H H 8.88 . 1 26 . 26 LYS HA H 5.14 . 1 27 . 26 LYS HB2 H 1.95 . 1 28 . 26 LYS HB3 H 1.95 . 1 29 . 27 LYS H H 9.92 . 1 30 . 27 LYS HA H 5.67 . 1 31 . 27 LYS HB2 H 2.04 . 2 32 . 27 LYS HB3 H 1.88 . 2 33 . 28 ARG H H 9.38 . 1 34 . 28 ARG HA H 5.94 . 1 35 . 28 ARG HB2 H 1.7 . 2 36 . 28 ARG HB3 H 1.88 . 2 37 . 29 TRP H H 8.96 . 1 38 . 29 TRP HA H 5.27 . 1 39 . 29 TRP HB2 H 3.41 . 2 40 . 29 TRP HB3 H 3.53 . 2 41 . 38 GLU H H 9.59 . 1 42 . 38 GLU HA H 4.98 . 1 43 . 38 GLU HB2 H 2.3 . 2 44 . 38 GLU HB3 H 2.43 . 2 45 . 39 ARG H H 8.78 . 1 46 . 51 ILE H H 8.76 . 1 47 . 51 ILE HA H 5.37 . 1 48 . 51 ILE HB H 1.66 . 1 49 . 53 ASN H H 8.66 . 1 50 . 53 ASN HA H 5.14 . 1 51 . 53 ASN HB2 H 2.64 . 2 52 . 53 ASN HB3 H 2.8 . 2 53 . 54 CYS H H 9.25 . 1 54 . 54 CYS HA H 5.96 . 1 55 . 54 CYS HB2 H 3.57 . 2 56 . 54 CYS HB3 H 3.18 . 2 stop_ save_