data_2283 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2283 _Entry.Title ; Toxin III of the scorpion Androctonus australis Hector: Proton nuclear magnetic resonance assignments and secondary structure ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Afaf Mikou . . . 2283 2 Steven LaPlante . R. . 2283 3 Eric Guittet . . . 2283 4 Jean-Yves Lallemand . . . 2283 5 Marie-France 'Martin-Eau Claire' . . . 2283 6 Herve Rochat . . . 2283 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2283 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 389 2283 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2283 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2283 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2283 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2283 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2283 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Mikou, Afaf, LaPlante, Steven R., Guittet, Eric, Lallemand, Jean-Yves, Martin-Eau Claire, Marie-France, Rochat, Herve, "Toxin III of the scorpion Androctonus australis Hector: Proton nuclear magnetic resonance assignments and secondary structure," J. Biomol. NMR 2 (1), 57-70 (1992). ; _Citation.Title ; Toxin III of the scorpion Androctonus australis Hector: Proton nuclear magnetic resonance assignments and secondary structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 57 _Citation.Page_last 70 _Citation.Year 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Afaf Mikou . . . 2283 1 2 Steven LaPlante . R. . 2283 1 3 Eric Guittet . . . 2283 1 4 Jean-Yves Lallemand . . . 2283 1 5 Marie-France 'Martin-Eau Claire' . . . 2283 1 6 Herve Rochat . . . 2283 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_toxin_AaH_III _Assembly.Sf_category assembly _Assembly.Sf_framecode system_toxin_AaH_III _Assembly.Entry_ID 2283 _Assembly.ID 1 _Assembly.Name 'toxin AaH III' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'toxin AaH III' 1 $toxin_AaH_III . . . . . . . . . 2283 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'toxin AaH III' system 2283 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_toxin_AaH_III _Entity.Sf_category entity _Entity.Sf_framecode toxin_AaH_III _Entity.Entry_ID 2283 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'toxin AaH III' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can ; VRDGYIVNSKNCVYHCVPPC DGLCKKNGAKSGSCGFLIPS GLACWCVALPDNVPIKDPSY KCHS ; _Entity.Polymer_seq_one_letter_code ; VRDGYIVNSKNCVYHCVPPC DGLCKKNGAKSGSCGFLIPS GLACWCVALPDNVPIKDPSY KCHS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 2284 . "toxin AaH III" . . . . . 100.00 64 100.00 100.00 5.04e-37 . . . . 2283 1 2 no GB AAA29948 . "neurotoxin AaH III [Androctonus australis]" . . . . . 100.00 84 98.44 100.00 2.59e-37 . . . . 2283 1 3 no SP P01480 . "RecName: Full=Alpha-mammal toxin Aah3; AltName: Full=AaH III; Short=AaHIII; AltName: Full=Neurotoxin 3; AltName: Full=Neurotoxi" . . . . . 100.00 84 98.44 100.00 2.59e-37 . . . . 2283 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'toxin AaH III' common 2283 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 2283 1 2 . ARG . 2283 1 3 . ASP . 2283 1 4 . GLY . 2283 1 5 . TYR . 2283 1 6 . ILE . 2283 1 7 . VAL . 2283 1 8 . ASN . 2283 1 9 . SER . 2283 1 10 . LYS . 2283 1 11 . ASN . 2283 1 12 . CYS . 2283 1 13 . VAL . 2283 1 14 . TYR . 2283 1 15 . HIS . 2283 1 16 . CYS . 2283 1 17 . VAL . 2283 1 18 . PRO . 2283 1 19 . PRO . 2283 1 20 . CYS . 2283 1 21 . ASP . 2283 1 22 . GLY . 2283 1 23 . LEU . 2283 1 24 . CYS . 2283 1 25 . LYS . 2283 1 26 . LYS . 2283 1 27 . ASN . 2283 1 28 . GLY . 2283 1 29 . ALA . 2283 1 30 . LYS . 2283 1 31 . SER . 2283 1 32 . GLY . 2283 1 33 . SER . 2283 1 34 . CYS . 2283 1 35 . GLY . 2283 1 36 . PHE . 2283 1 37 . LEU . 2283 1 38 . ILE . 2283 1 39 . PRO . 2283 1 40 . SER . 2283 1 41 . GLY . 2283 1 42 . LEU . 2283 1 43 . ALA . 2283 1 44 . CYS . 2283 1 45 . TRP . 2283 1 46 . CYS . 2283 1 47 . VAL . 2283 1 48 . ALA . 2283 1 49 . LEU . 2283 1 50 . PRO . 2283 1 51 . ASP . 2283 1 52 . ASN . 2283 1 53 . VAL . 2283 1 54 . PRO . 2283 1 55 . ILE . 2283 1 56 . LYS . 2283 1 57 . ASP . 2283 1 58 . PRO . 2283 1 59 . SER . 2283 1 60 . TYR . 2283 1 61 . LYS . 2283 1 62 . CYS . 2283 1 63 . HIS . 2283 1 64 . SER . 2283 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . VAL 1 1 2283 1 . ARG 2 2 2283 1 . ASP 3 3 2283 1 . GLY 4 4 2283 1 . TYR 5 5 2283 1 . ILE 6 6 2283 1 . VAL 7 7 2283 1 . ASN 8 8 2283 1 . SER 9 9 2283 1 . LYS 10 10 2283 1 . ASN 11 11 2283 1 . CYS 12 12 2283 1 . VAL 13 13 2283 1 . TYR 14 14 2283 1 . HIS 15 15 2283 1 . CYS 16 16 2283 1 . VAL 17 17 2283 1 . PRO 18 18 2283 1 . PRO 19 19 2283 1 . CYS 20 20 2283 1 . ASP 21 21 2283 1 . GLY 22 22 2283 1 . LEU 23 23 2283 1 . CYS 24 24 2283 1 . LYS 25 25 2283 1 . LYS 26 26 2283 1 . ASN 27 27 2283 1 . GLY 28 28 2283 1 . ALA 29 29 2283 1 . LYS 30 30 2283 1 . SER 31 31 2283 1 . GLY 32 32 2283 1 . SER 33 33 2283 1 . CYS 34 34 2283 1 . GLY 35 35 2283 1 . PHE 36 36 2283 1 . LEU 37 37 2283 1 . ILE 38 38 2283 1 . PRO 39 39 2283 1 . SER 40 40 2283 1 . GLY 41 41 2283 1 . LEU 42 42 2283 1 . ALA 43 43 2283 1 . CYS 44 44 2283 1 . TRP 45 45 2283 1 . CYS 46 46 2283 1 . VAL 47 47 2283 1 . ALA 48 48 2283 1 . LEU 49 49 2283 1 . PRO 50 50 2283 1 . ASP 51 51 2283 1 . ASN 52 52 2283 1 . VAL 53 53 2283 1 . PRO 54 54 2283 1 . ILE 55 55 2283 1 . LYS 56 56 2283 1 . ASP 57 57 2283 1 . PRO 58 58 2283 1 . SER 59 59 2283 1 . TYR 60 60 2283 1 . LYS 61 61 2283 1 . CYS 62 62 2283 1 . HIS 63 63 2283 1 . SER 64 64 2283 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2283 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $toxin_AaH_III . 6858 organism . 'Androctonus australis' scorpion . . Eukaryota Metazoa Androctonus australis Hector . . . . . . . . . . . venom . . . . . . . . 2283 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 2283 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $toxin_AaH_III . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2283 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2283 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2283 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.4 . na 2283 1 temperature 298 . K 2283 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2283 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2283 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2283 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2283 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2283 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2283 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2283 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2283 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2283 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 VAL HA H 1 4.2 . . 1 . . . . . . . . 2283 1 2 . 1 1 1 1 VAL HB H 1 1.62 . . 1 . . . . . . . . 2283 1 3 . 1 1 1 1 VAL HG11 H 1 .92 . . 2 . . . . . . . . 2283 1 4 . 1 1 1 1 VAL HG12 H 1 .92 . . 2 . . . . . . . . 2283 1 5 . 1 1 1 1 VAL HG13 H 1 .92 . . 2 . . . . . . . . 2283 1 6 . 1 1 1 1 VAL HG21 H 1 .83 . . 2 . . . . . . . . 2283 1 7 . 1 1 1 1 VAL HG22 H 1 .83 . . 2 . . . . . . . . 2283 1 8 . 1 1 1 1 VAL HG23 H 1 .83 . . 2 . . . . . . . . 2283 1 9 . 1 1 2 2 ARG H H 1 8.89 . . 1 . . . . . . . . 2283 1 10 . 1 1 2 2 ARG HB2 H 1 1.88 . . 2 . . . . . . . . 2283 1 11 . 1 1 2 2 ARG HB3 H 1 2 . . 2 . . . . . . . . 2283 1 12 . 1 1 2 2 ARG HG2 H 1 1.47 . . 1 . . . . . . . . 2283 1 13 . 1 1 2 2 ARG HG3 H 1 1.47 . . 1 . . . . . . . . 2283 1 14 . 1 1 2 2 ARG HD2 H 1 3.01 . . 2 . . . . . . . . 2283 1 15 . 1 1 2 2 ARG HD3 H 1 3.14 . . 2 . . . . . . . . 2283 1 16 . 1 1 2 2 ARG HE H 1 8 . . 1 . . . . . . . . 2283 1 17 . 1 1 3 3 ASP H H 1 8.26 . . 1 . . . . . . . . 2283 1 18 . 1 1 3 3 ASP HA H 1 5.08 . . 1 . . . . . . . . 2283 1 19 . 1 1 3 3 ASP HB2 H 1 2.48 . . 2 . . . . . . . . 2283 1 20 . 1 1 3 3 ASP HB3 H 1 2.52 . . 2 . . . . . . . . 2283 1 21 . 1 1 4 4 GLY H H 1 7.46 . . 1 . . . . . . . . 2283 1 22 . 1 1 4 4 GLY HA2 H 1 2.84 . . 2 . . . . . . . . 2283 1 23 . 1 1 4 4 GLY HA3 H 1 3.7 . . 2 . . . . . . . . 2283 1 24 . 1 1 5 5 TYR H H 1 8.63 . . 1 . . . . . . . . 2283 1 25 . 1 1 5 5 TYR HA H 1 5.51 . . 1 . . . . . . . . 2283 1 26 . 1 1 5 5 TYR HB2 H 1 2.78 . . 2 . . . . . . . . 2283 1 27 . 1 1 5 5 TYR HB3 H 1 2.97 . . 2 . . . . . . . . 2283 1 28 . 1 1 5 5 TYR HD1 H 1 7.42 . . 1 . . . . . . . . 2283 1 29 . 1 1 5 5 TYR HD2 H 1 7.42 . . 1 . . . . . . . . 2283 1 30 . 1 1 5 5 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 2283 1 31 . 1 1 5 5 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 2283 1 32 . 1 1 6 6 ILE H H 1 6.63 . . 1 . . . . . . . . 2283 1 33 . 1 1 6 6 ILE HA H 1 4.38 . . 1 . . . . . . . . 2283 1 34 . 1 1 6 6 ILE HB H 1 1.82 . . 1 . . . . . . . . 2283 1 35 . 1 1 6 6 ILE HG21 H 1 .72 . . 1 . . . . . . . . 2283 1 36 . 1 1 6 6 ILE HG22 H 1 .72 . . 1 . . . . . . . . 2283 1 37 . 1 1 6 6 ILE HG23 H 1 .72 . . 1 . . . . . . . . 2283 1 38 . 1 1 7 7 VAL H H 1 7.24 . . 1 . . . . . . . . 2283 1 39 . 1 1 7 7 VAL HA H 1 5.21 . . 1 . . . . . . . . 2283 1 40 . 1 1 7 7 VAL HB H 1 1.92 . . 1 . . . . . . . . 2283 1 41 . 1 1 7 7 VAL HG11 H 1 .67 . . 2 . . . . . . . . 2283 1 42 . 1 1 7 7 VAL HG12 H 1 .67 . . 2 . . . . . . . . 2283 1 43 . 1 1 7 7 VAL HG13 H 1 .67 . . 2 . . . . . . . . 2283 1 44 . 1 1 7 7 VAL HG21 H 1 .61 . . 2 . . . . . . . . 2283 1 45 . 1 1 7 7 VAL HG22 H 1 .61 . . 2 . . . . . . . . 2283 1 46 . 1 1 7 7 VAL HG23 H 1 .61 . . 2 . . . . . . . . 2283 1 47 . 1 1 8 8 ASN H H 1 8 . . 1 . . . . . . . . 2283 1 48 . 1 1 8 8 ASN HB2 H 1 2.34 . . 2 . . . . . . . . 2283 1 49 . 1 1 8 8 ASN HB3 H 1 3.24 . . 2 . . . . . . . . 2283 1 50 . 1 1 9 9 SER H H 1 8.17 . . 1 . . . . . . . . 2283 1 51 . 1 1 9 9 SER HB2 H 1 4.2 . . 2 . . . . . . . . 2283 1 52 . 1 1 9 9 SER HB3 H 1 4.07 . . 2 . . . . . . . . 2283 1 53 . 1 1 10 10 LYS H H 1 8.15 . . 1 . . . . . . . . 2283 1 54 . 1 1 10 10 LYS HA H 1 4.27 . . 1 . . . . . . . . 2283 1 55 . 1 1 10 10 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 2283 1 56 . 1 1 10 10 LYS HB3 H 1 2.01 . . 2 . . . . . . . . 2283 1 57 . 1 1 10 10 LYS HG2 H 1 1.16 . . 2 . . . . . . . . 2283 1 58 . 1 1 10 10 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 2283 1 59 . 1 1 10 10 LYS HD2 H 1 1.58 . . 2 . . . . . . . . 2283 1 60 . 1 1 10 10 LYS HD3 H 1 1.73 . . 2 . . . . . . . . 2283 1 61 . 1 1 10 10 LYS HE2 H 1 2.85 . . 2 . . . . . . . . 2283 1 62 . 1 1 10 10 LYS HE3 H 1 2.91 . . 2 . . . . . . . . 2283 1 63 . 1 1 10 10 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 2283 1 64 . 1 1 10 10 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 2283 1 65 . 1 1 10 10 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 2283 1 66 . 1 1 11 11 ASN H H 1 7.97 . . 1 . . . . . . . . 2283 1 67 . 1 1 11 11 ASN HA H 1 4.03 . . 1 . . . . . . . . 2283 1 68 . 1 1 11 11 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 2283 1 69 . 1 1 11 11 ASN HB3 H 1 3.32 . . 2 . . . . . . . . 2283 1 70 . 1 1 11 11 ASN HD21 H 1 6.33 . . 2 . . . . . . . . 2283 1 71 . 1 1 11 11 ASN HD22 H 1 7.35 . . 2 . . . . . . . . 2283 1 72 . 1 1 12 12 CYS H H 1 8.14 . . 1 . . . . . . . . 2283 1 73 . 1 1 12 12 CYS HA H 1 5.05 . . 1 . . . . . . . . 2283 1 74 . 1 1 12 12 CYS HB2 H 1 3.28 . . 2 . . . . . . . . 2283 1 75 . 1 1 12 12 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 2283 1 76 . 1 1 13 13 VAL H H 1 8.03 . . 1 . . . . . . . . 2283 1 77 . 1 1 13 13 VAL HA H 1 4.58 . . 1 . . . . . . . . 2283 1 78 . 1 1 13 13 VAL HB H 1 2.69 . . 1 . . . . . . . . 2283 1 79 . 1 1 13 13 VAL HG11 H 1 .84 . . 2 . . . . . . . . 2283 1 80 . 1 1 13 13 VAL HG12 H 1 .84 . . 2 . . . . . . . . 2283 1 81 . 1 1 13 13 VAL HG13 H 1 .84 . . 2 . . . . . . . . 2283 1 82 . 1 1 13 13 VAL HG21 H 1 .56 . . 2 . . . . . . . . 2283 1 83 . 1 1 13 13 VAL HG22 H 1 .56 . . 2 . . . . . . . . 2283 1 84 . 1 1 13 13 VAL HG23 H 1 .56 . . 2 . . . . . . . . 2283 1 85 . 1 1 14 14 TYR H H 1 8.18 . . 1 . . . . . . . . 2283 1 86 . 1 1 14 14 TYR HA H 1 4.53 . . 1 . . . . . . . . 2283 1 87 . 1 1 14 14 TYR HB2 H 1 2.59 . . 2 . . . . . . . . 2283 1 88 . 1 1 14 14 TYR HB3 H 1 2.85 . . 2 . . . . . . . . 2283 1 89 . 1 1 14 14 TYR HD1 H 1 7.24 . . 1 . . . . . . . . 2283 1 90 . 1 1 14 14 TYR HD2 H 1 7.24 . . 1 . . . . . . . . 2283 1 91 . 1 1 14 14 TYR HE1 H 1 6.58 . . 1 . . . . . . . . 2283 1 92 . 1 1 14 14 TYR HE2 H 1 6.58 . . 1 . . . . . . . . 2283 1 93 . 1 1 15 15 HIS H H 1 9.49 . . 1 . . . . . . . . 2283 1 94 . 1 1 15 15 HIS HA H 1 5.02 . . 1 . . . . . . . . 2283 1 95 . 1 1 15 15 HIS HB2 H 1 3.25 . . 2 . . . . . . . . 2283 1 96 . 1 1 15 15 HIS HB3 H 1 3.34 . . 2 . . . . . . . . 2283 1 97 . 1 1 15 15 HIS HD2 H 1 7.46 . . 1 . . . . . . . . 2283 1 98 . 1 1 15 15 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 2283 1 99 . 1 1 16 16 CYS H H 1 8.08 . . 1 . . . . . . . . 2283 1 100 . 1 1 16 16 CYS HA H 1 4.02 . . 1 . . . . . . . . 2283 1 101 . 1 1 16 16 CYS HB2 H 1 3.85 . . 2 . . . . . . . . 2283 1 102 . 1 1 16 16 CYS HB3 H 1 3.42 . . 2 . . . . . . . . 2283 1 103 . 1 1 17 17 VAL H H 1 6.72 . . 1 . . . . . . . . 2283 1 104 . 1 1 17 17 VAL HA H 1 3.8 . . 1 . . . . . . . . 2283 1 105 . 1 1 17 17 VAL HB H 1 1.87 . . 1 . . . . . . . . 2283 1 106 . 1 1 17 17 VAL HG11 H 1 .95 . . 1 . . . . . . . . 2283 1 107 . 1 1 17 17 VAL HG12 H 1 .95 . . 1 . . . . . . . . 2283 1 108 . 1 1 17 17 VAL HG13 H 1 .95 . . 1 . . . . . . . . 2283 1 109 . 1 1 17 17 VAL HG21 H 1 .95 . . 1 . . . . . . . . 2283 1 110 . 1 1 17 17 VAL HG22 H 1 .95 . . 1 . . . . . . . . 2283 1 111 . 1 1 17 17 VAL HG23 H 1 .95 . . 1 . . . . . . . . 2283 1 112 . 1 1 18 18 PRO HA H 1 4.22 . . 1 . . . . . . . . 2283 1 113 . 1 1 18 18 PRO HB2 H 1 3.6 . . 1 . . . . . . . . 2283 1 114 . 1 1 18 18 PRO HB3 H 1 3.6 . . 1 . . . . . . . . 2283 1 115 . 1 1 18 18 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 2283 1 116 . 1 1 18 18 PRO HG3 H 1 2.12 . . 2 . . . . . . . . 2283 1 117 . 1 1 18 18 PRO HD2 H 1 2.19 . . 2 . . . . . . . . 2283 1 118 . 1 1 18 18 PRO HD3 H 1 2.4 . . 2 . . . . . . . . 2283 1 119 . 1 1 20 20 CYS H H 1 8.46 . . 1 . . . . . . . . 2283 1 120 . 1 1 20 20 CYS HA H 1 4.22 . . 1 . . . . . . . . 2283 1 121 . 1 1 20 20 CYS HB2 H 1 2.39 . . 2 . . . . . . . . 2283 1 122 . 1 1 20 20 CYS HB3 H 1 2.78 . . 2 . . . . . . . . 2283 1 123 . 1 1 21 21 ASP H H 1 9.2 . . 1 . . . . . . . . 2283 1 124 . 1 1 21 21 ASP HA H 1 4.11 . . 1 . . . . . . . . 2283 1 125 . 1 1 21 21 ASP HB2 H 1 2.59 . . 2 . . . . . . . . 2283 1 126 . 1 1 21 21 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 2283 1 127 . 1 1 22 22 GLY H H 1 7.88 . . 1 . . . . . . . . 2283 1 128 . 1 1 22 22 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 2283 1 129 . 1 1 22 22 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 2283 1 130 . 1 1 23 23 LEU H H 1 7.7 . . 1 . . . . . . . . 2283 1 131 . 1 1 23 23 LEU HA H 1 3.95 . . 1 . . . . . . . . 2283 1 132 . 1 1 23 23 LEU HB2 H 1 1.21 . . 2 . . . . . . . . 2283 1 133 . 1 1 23 23 LEU HB3 H 1 1.67 . . 2 . . . . . . . . 2283 1 134 . 1 1 23 23 LEU HG H 1 .99 . . 1 . . . . . . . . 2283 1 135 . 1 1 23 23 LEU HD11 H 1 .14 . . 2 . . . . . . . . 2283 1 136 . 1 1 23 23 LEU HD12 H 1 .14 . . 2 . . . . . . . . 2283 1 137 . 1 1 23 23 LEU HD13 H 1 .14 . . 2 . . . . . . . . 2283 1 138 . 1 1 23 23 LEU HD21 H 1 .32 . . 2 . . . . . . . . 2283 1 139 . 1 1 23 23 LEU HD22 H 1 .32 . . 2 . . . . . . . . 2283 1 140 . 1 1 23 23 LEU HD23 H 1 .32 . . 2 . . . . . . . . 2283 1 141 . 1 1 24 24 CYS H H 1 8.68 . . 1 . . . . . . . . 2283 1 142 . 1 1 24 24 CYS HA H 1 4.04 . . 1 . . . . . . . . 2283 1 143 . 1 1 24 24 CYS HB2 H 1 2.63 . . 2 . . . . . . . . 2283 1 144 . 1 1 24 24 CYS HB3 H 1 2.67 . . 2 . . . . . . . . 2283 1 145 . 1 1 25 25 LYS H H 1 8.49 . . 1 . . . . . . . . 2283 1 146 . 1 1 25 25 LYS HA H 1 4.34 . . 1 . . . . . . . . 2283 1 147 . 1 1 25 25 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 2283 1 148 . 1 1 25 25 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 2283 1 149 . 1 1 25 25 LYS HG2 H 1 1.48 . . 1 . . . . . . . . 2283 1 150 . 1 1 25 25 LYS HG3 H 1 1.48 . . 1 . . . . . . . . 2283 1 151 . 1 1 25 25 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 2283 1 152 . 1 1 25 25 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 2283 1 153 . 1 1 25 25 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 2283 1 154 . 1 1 25 25 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 2283 1 155 . 1 1 25 25 LYS HZ1 H 1 7.53 . . 1 . . . . . . . . 2283 1 156 . 1 1 25 25 LYS HZ2 H 1 7.53 . . 1 . . . . . . . . 2283 1 157 . 1 1 25 25 LYS HZ3 H 1 7.53 . . 1 . . . . . . . . 2283 1 158 . 1 1 26 26 LYS H H 1 8.43 . . 1 . . . . . . . . 2283 1 159 . 1 1 26 26 LYS HA H 1 4.13 . . 1 . . . . . . . . 2283 1 160 . 1 1 26 26 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 2283 1 161 . 1 1 26 26 LYS HB3 H 1 1.99 . . 2 . . . . . . . . 2283 1 162 . 1 1 26 26 LYS HG2 H 1 1.49 . . 1 . . . . . . . . 2283 1 163 . 1 1 26 26 LYS HG3 H 1 1.49 . . 1 . . . . . . . . 2283 1 164 . 1 1 26 26 LYS HD2 H 1 1.7 . . 1 . . . . . . . . 2283 1 165 . 1 1 26 26 LYS HD3 H 1 1.7 . . 1 . . . . . . . . 2283 1 166 . 1 1 26 26 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 2283 1 167 . 1 1 26 26 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 2283 1 168 . 1 1 26 26 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 2283 1 169 . 1 1 26 26 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 2283 1 170 . 1 1 26 26 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 2283 1 171 . 1 1 27 27 ASN H H 1 7.17 . . 1 . . . . . . . . 2283 1 172 . 1 1 27 27 ASN HA H 1 4.61 . . 1 . . . . . . . . 2283 1 173 . 1 1 27 27 ASN HB2 H 1 2.42 . . 2 . . . . . . . . 2283 1 174 . 1 1 27 27 ASN HB3 H 1 3 . . 2 . . . . . . . . 2283 1 175 . 1 1 27 27 ASN HD21 H 1 6.5 . . 2 . . . . . . . . 2283 1 176 . 1 1 27 27 ASN HD22 H 1 8.01 . . 2 . . . . . . . . 2283 1 177 . 1 1 28 28 GLY H H 1 7.86 . . 1 . . . . . . . . 2283 1 178 . 1 1 28 28 GLY HA2 H 1 4.23 . . 2 . . . . . . . . 2283 1 179 . 1 1 28 28 GLY HA3 H 1 3.78 . . 2 . . . . . . . . 2283 1 180 . 1 1 29 29 ALA H H 1 7.91 . . 1 . . . . . . . . 2283 1 181 . 1 1 29 29 ALA HA H 1 4.7 . . 1 . . . . . . . . 2283 1 182 . 1 1 29 29 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 2283 1 183 . 1 1 29 29 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 2283 1 184 . 1 1 29 29 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 2283 1 185 . 1 1 30 30 LYS H H 1 8.28 . . 1 . . . . . . . . 2283 1 186 . 1 1 30 30 LYS HA H 1 4.15 . . 1 . . . . . . . . 2283 1 187 . 1 1 30 30 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 2283 1 188 . 1 1 30 30 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 2283 1 189 . 1 1 30 30 LYS HG2 H 1 1.49 . . 1 . . . . . . . . 2283 1 190 . 1 1 30 30 LYS HG3 H 1 1.49 . . 1 . . . . . . . . 2283 1 191 . 1 1 30 30 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 2283 1 192 . 1 1 30 30 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 2283 1 193 . 1 1 30 30 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 2283 1 194 . 1 1 30 30 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 2283 1 195 . 1 1 30 30 LYS HZ1 H 1 7.54 . . 1 . . . . . . . . 2283 1 196 . 1 1 30 30 LYS HZ2 H 1 7.54 . . 1 . . . . . . . . 2283 1 197 . 1 1 30 30 LYS HZ3 H 1 7.54 . . 1 . . . . . . . . 2283 1 198 . 1 1 31 31 SER H H 1 7.49 . . 1 . . . . . . . . 2283 1 199 . 1 1 31 31 SER HA H 1 4.58 . . 1 . . . . . . . . 2283 1 200 . 1 1 31 31 SER HB2 H 1 3.98 . . 1 . . . . . . . . 2283 1 201 . 1 1 31 31 SER HB3 H 1 3.98 . . 1 . . . . . . . . 2283 1 202 . 1 1 32 32 GLY H H 1 9.01 . . 1 . . . . . . . . 2283 1 203 . 1 1 32 32 GLY HA2 H 1 5.28 . . 2 . . . . . . . . 2283 1 204 . 1 1 32 32 GLY HA3 H 1 4.24 . . 2 . . . . . . . . 2283 1 205 . 1 1 33 33 SER H H 1 9.47 . . 1 . . . . . . . . 2283 1 206 . 1 1 33 33 SER HB2 H 1 3.93 . . 1 . . . . . . . . 2283 1 207 . 1 1 33 33 SER HB3 H 1 3.93 . . 1 . . . . . . . . 2283 1 208 . 1 1 34 34 CYS H H 1 9.11 . . 1 . . . . . . . . 2283 1 209 . 1 1 34 34 CYS HA H 1 5.24 . . 1 . . . . . . . . 2283 1 210 . 1 1 34 34 CYS HB2 H 1 3.13 . . 2 . . . . . . . . 2283 1 211 . 1 1 34 34 CYS HB3 H 1 3.41 . . 2 . . . . . . . . 2283 1 212 . 1 1 35 35 GLY H H 1 9.16 . . 1 . . . . . . . . 2283 1 213 . 1 1 35 35 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 2283 1 214 . 1 1 35 35 GLY HA3 H 1 3.45 . . 2 . . . . . . . . 2283 1 215 . 1 1 36 36 PHE H H 1 8.49 . . 1 . . . . . . . . 2283 1 216 . 1 1 36 36 PHE HB2 H 1 2.9 . . 2 . . . . . . . . 2283 1 217 . 1 1 36 36 PHE HB3 H 1 3.11 . . 2 . . . . . . . . 2283 1 218 . 1 1 36 36 PHE HD1 H 1 7.29 . . 1 . . . . . . . . 2283 1 219 . 1 1 36 36 PHE HD2 H 1 7.29 . . 1 . . . . . . . . 2283 1 220 . 1 1 36 36 PHE HE1 H 1 7.09 . . 1 . . . . . . . . 2283 1 221 . 1 1 36 36 PHE HE2 H 1 7.09 . . 1 . . . . . . . . 2283 1 222 . 1 1 37 37 LEU H H 1 8.29 . . 1 . . . . . . . . 2283 1 223 . 1 1 37 37 LEU HA H 1 4.48 . . 1 . . . . . . . . 2283 1 224 . 1 1 37 37 LEU HB2 H 1 .75 . . 2 . . . . . . . . 2283 1 225 . 1 1 37 37 LEU HB3 H 1 1.25 . . 2 . . . . . . . . 2283 1 226 . 1 1 37 37 LEU HG H 1 1.08 . . 1 . . . . . . . . 2283 1 227 . 1 1 37 37 LEU HD11 H 1 .39 . . 2 . . . . . . . . 2283 1 228 . 1 1 37 37 LEU HD12 H 1 .39 . . 2 . . . . . . . . 2283 1 229 . 1 1 37 37 LEU HD13 H 1 .39 . . 2 . . . . . . . . 2283 1 230 . 1 1 37 37 LEU HD21 H 1 .64 . . 2 . . . . . . . . 2283 1 231 . 1 1 37 37 LEU HD22 H 1 .64 . . 2 . . . . . . . . 2283 1 232 . 1 1 37 37 LEU HD23 H 1 .64 . . 2 . . . . . . . . 2283 1 233 . 1 1 38 38 ILE H H 1 8.63 . . 1 . . . . . . . . 2283 1 234 . 1 1 38 38 ILE HA H 1 4.29 . . 1 . . . . . . . . 2283 1 235 . 1 1 38 38 ILE HB H 1 1.81 . . 1 . . . . . . . . 2283 1 236 . 1 1 38 38 ILE HG12 H 1 .87 . . 2 . . . . . . . . 2283 1 237 . 1 1 38 38 ILE HG13 H 1 1.32 . . 2 . . . . . . . . 2283 1 238 . 1 1 38 38 ILE HG21 H 1 .91 . . 1 . . . . . . . . 2283 1 239 . 1 1 38 38 ILE HG22 H 1 .91 . . 1 . . . . . . . . 2283 1 240 . 1 1 38 38 ILE HG23 H 1 .91 . . 1 . . . . . . . . 2283 1 241 . 1 1 38 38 ILE HD11 H 1 .75 . . 1 . . . . . . . . 2283 1 242 . 1 1 38 38 ILE HD12 H 1 .75 . . 1 . . . . . . . . 2283 1 243 . 1 1 38 38 ILE HD13 H 1 .75 . . 1 . . . . . . . . 2283 1 244 . 1 1 39 39 PRO HB2 H 1 3.49 . . 2 . . . . . . . . 2283 1 245 . 1 1 39 39 PRO HB3 H 1 3.51 . . 2 . . . . . . . . 2283 1 246 . 1 1 39 39 PRO HG2 H 1 1.96 . . 2 . . . . . . . . 2283 1 247 . 1 1 39 39 PRO HG3 H 1 2.2 . . 2 . . . . . . . . 2283 1 248 . 1 1 39 39 PRO HD2 H 1 1.62 . . 1 . . . . . . . . 2283 1 249 . 1 1 39 39 PRO HD3 H 1 1.62 . . 1 . . . . . . . . 2283 1 250 . 1 1 40 40 SER H H 1 8.46 . . 1 . . . . . . . . 2283 1 251 . 1 1 40 40 SER HA H 1 4.99 . . 1 . . . . . . . . 2283 1 252 . 1 1 40 40 SER HB2 H 1 3.41 . . 2 . . . . . . . . 2283 1 253 . 1 1 40 40 SER HB3 H 1 3.32 . . 2 . . . . . . . . 2283 1 254 . 1 1 41 41 GLY H H 1 8.19 . . 1 . . . . . . . . 2283 1 255 . 1 1 41 41 GLY HA2 H 1 4.29 . . 2 . . . . . . . . 2283 1 256 . 1 1 41 41 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 2283 1 257 . 1 1 42 42 LEU H H 1 8.35 . . 1 . . . . . . . . 2283 1 258 . 1 1 42 42 LEU HB2 H 1 1.5 . . 2 . . . . . . . . 2283 1 259 . 1 1 42 42 LEU HB3 H 1 1.85 . . 2 . . . . . . . . 2283 1 260 . 1 1 42 42 LEU HG H 1 1.85 . . 1 . . . . . . . . 2283 1 261 . 1 1 42 42 LEU HD11 H 1 .99 . . 2 . . . . . . . . 2283 1 262 . 1 1 42 42 LEU HD12 H 1 .99 . . 2 . . . . . . . . 2283 1 263 . 1 1 42 42 LEU HD13 H 1 .99 . . 2 . . . . . . . . 2283 1 264 . 1 1 42 42 LEU HD21 H 1 1 . . 2 . . . . . . . . 2283 1 265 . 1 1 42 42 LEU HD22 H 1 1 . . 2 . . . . . . . . 2283 1 266 . 1 1 42 42 LEU HD23 H 1 1 . . 2 . . . . . . . . 2283 1 267 . 1 1 43 43 ALA H H 1 8.59 . . 1 . . . . . . . . 2283 1 268 . 1 1 43 43 ALA HA H 1 5.26 . . 1 . . . . . . . . 2283 1 269 . 1 1 43 43 ALA HB1 H 1 1.2 . . 1 . . . . . . . . 2283 1 270 . 1 1 43 43 ALA HB2 H 1 1.2 . . 1 . . . . . . . . 2283 1 271 . 1 1 43 43 ALA HB3 H 1 1.2 . . 1 . . . . . . . . 2283 1 272 . 1 1 44 44 CYS H H 1 8.31 . . 1 . . . . . . . . 2283 1 273 . 1 1 44 44 CYS HA H 1 5.63 . . 1 . . . . . . . . 2283 1 274 . 1 1 44 44 CYS HB2 H 1 2.84 . . 2 . . . . . . . . 2283 1 275 . 1 1 44 44 CYS HB3 H 1 3.02 . . 2 . . . . . . . . 2283 1 276 . 1 1 45 45 TRP H H 1 9.84 . . 1 . . . . . . . . 2283 1 277 . 1 1 45 45 TRP HA H 1 4.62 . . 1 . . . . . . . . 2283 1 278 . 1 1 45 45 TRP HB2 H 1 2.88 . . 2 . . . . . . . . 2283 1 279 . 1 1 45 45 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 2283 1 280 . 1 1 45 45 TRP HD1 H 1 6.83 . . 1 . . . . . . . . 2283 1 281 . 1 1 45 45 TRP HE1 H 1 10.05 . . 1 . . . . . . . . 2283 1 282 . 1 1 45 45 TRP HE3 H 1 5.57 . . 1 . . . . . . . . 2283 1 283 . 1 1 45 45 TRP HZ2 H 1 7.38 . . 1 . . . . . . . . 2283 1 284 . 1 1 45 45 TRP HZ3 H 1 6.73 . . 1 . . . . . . . . 2283 1 285 . 1 1 45 45 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 2283 1 286 . 1 1 46 46 CYS H H 1 8.51 . . 1 . . . . . . . . 2283 1 287 . 1 1 46 46 CYS HA H 1 5.52 . . 1 . . . . . . . . 2283 1 288 . 1 1 46 46 CYS HB2 H 1 2.45 . . 2 . . . . . . . . 2283 1 289 . 1 1 46 46 CYS HB3 H 1 2.88 . . 2 . . . . . . . . 2283 1 290 . 1 1 47 47 VAL H H 1 8.12 . . 1 . . . . . . . . 2283 1 291 . 1 1 47 47 VAL HA H 1 3.89 . . 1 . . . . . . . . 2283 1 292 . 1 1 47 47 VAL HB H 1 1.9 . . 1 . . . . . . . . 2283 1 293 . 1 1 47 47 VAL HG11 H 1 .88 . . 1 . . . . . . . . 2283 1 294 . 1 1 47 47 VAL HG12 H 1 .88 . . 1 . . . . . . . . 2283 1 295 . 1 1 47 47 VAL HG13 H 1 .88 . . 1 . . . . . . . . 2283 1 296 . 1 1 47 47 VAL HG21 H 1 .88 . . 1 . . . . . . . . 2283 1 297 . 1 1 47 47 VAL HG22 H 1 .88 . . 1 . . . . . . . . 2283 1 298 . 1 1 47 47 VAL HG23 H 1 .88 . . 1 . . . . . . . . 2283 1 299 . 1 1 48 48 ALA H H 1 9.61 . . 1 . . . . . . . . 2283 1 300 . 1 1 48 48 ALA HA H 1 3.54 . . 1 . . . . . . . . 2283 1 301 . 1 1 48 48 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 2283 1 302 . 1 1 48 48 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 2283 1 303 . 1 1 48 48 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 2283 1 304 . 1 1 49 49 LEU H H 1 8.54 . . 1 . . . . . . . . 2283 1 305 . 1 1 49 49 LEU HA H 1 4.13 . . 1 . . . . . . . . 2283 1 306 . 1 1 49 49 LEU HB2 H 1 1.46 . . 2 . . . . . . . . 2283 1 307 . 1 1 49 49 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 2283 1 308 . 1 1 49 49 LEU HG H 1 1.46 . . 1 . . . . . . . . 2283 1 309 . 1 1 49 49 LEU HD11 H 1 .67 . . 2 . . . . . . . . 2283 1 310 . 1 1 49 49 LEU HD12 H 1 .67 . . 2 . . . . . . . . 2283 1 311 . 1 1 49 49 LEU HD13 H 1 .67 . . 2 . . . . . . . . 2283 1 312 . 1 1 49 49 LEU HD21 H 1 .74 . . 2 . . . . . . . . 2283 1 313 . 1 1 49 49 LEU HD22 H 1 .74 . . 2 . . . . . . . . 2283 1 314 . 1 1 49 49 LEU HD23 H 1 .74 . . 2 . . . . . . . . 2283 1 315 . 1 1 50 50 PRO HA H 1 4.38 . . 1 . . . . . . . . 2283 1 316 . 1 1 50 50 PRO HB2 H 1 1.99 . . 1 . . . . . . . . 2283 1 317 . 1 1 50 50 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 2283 1 318 . 1 1 50 50 PRO HG2 H 1 2.01 . . 1 . . . . . . . . 2283 1 319 . 1 1 50 50 PRO HG3 H 1 2.01 . . 1 . . . . . . . . 2283 1 320 . 1 1 50 50 PRO HD2 H 1 3.98 . . 1 . . . . . . . . 2283 1 321 . 1 1 50 50 PRO HD3 H 1 3.98 . . 1 . . . . . . . . 2283 1 322 . 1 1 51 51 ASP H H 1 8.57 . . 1 . . . . . . . . 2283 1 323 . 1 1 51 51 ASP HA H 1 4.08 . . 1 . . . . . . . . 2283 1 324 . 1 1 51 51 ASP HB2 H 1 2.48 . . 2 . . . . . . . . 2283 1 325 . 1 1 51 51 ASP HB3 H 1 2.53 . . 2 . . . . . . . . 2283 1 326 . 1 1 52 52 ASN H H 1 8.05 . . 1 . . . . . . . . 2283 1 327 . 1 1 52 52 ASN HA H 1 4.48 . . 1 . . . . . . . . 2283 1 328 . 1 1 52 52 ASN HB2 H 1 2.52 . . 2 . . . . . . . . 2283 1 329 . 1 1 52 52 ASN HB3 H 1 2.98 . . 2 . . . . . . . . 2283 1 330 . 1 1 52 52 ASN HD21 H 1 6.8 . . 2 . . . . . . . . 2283 1 331 . 1 1 52 52 ASN HD22 H 1 7.6 . . 2 . . . . . . . . 2283 1 332 . 1 1 53 53 VAL H H 1 7.63 . . 1 . . . . . . . . 2283 1 333 . 1 1 53 53 VAL HA H 1 4.38 . . 1 . . . . . . . . 2283 1 334 . 1 1 53 53 VAL HB H 1 2.02 . . 1 . . . . . . . . 2283 1 335 . 1 1 53 53 VAL HG11 H 1 1.12 . . 1 . . . . . . . . 2283 1 336 . 1 1 53 53 VAL HG12 H 1 1.12 . . 1 . . . . . . . . 2283 1 337 . 1 1 53 53 VAL HG13 H 1 1.12 . . 1 . . . . . . . . 2283 1 338 . 1 1 53 53 VAL HG21 H 1 1.12 . . 1 . . . . . . . . 2283 1 339 . 1 1 53 53 VAL HG22 H 1 1.12 . . 1 . . . . . . . . 2283 1 340 . 1 1 53 53 VAL HG23 H 1 1.12 . . 1 . . . . . . . . 2283 1 341 . 1 1 54 54 PRO HA H 1 4.26 . . 1 . . . . . . . . 2283 1 342 . 1 1 54 54 PRO HD2 H 1 3.83 . . 2 . . . . . . . . 2283 1 343 . 1 1 54 54 PRO HD3 H 1 3.94 . . 2 . . . . . . . . 2283 1 344 . 1 1 55 55 ILE H H 1 7.34 . . 1 . . . . . . . . 2283 1 345 . 1 1 55 55 ILE HA H 1 5.01 . . 1 . . . . . . . . 2283 1 346 . 1 1 55 55 ILE HB H 1 1.73 . . 1 . . . . . . . . 2283 1 347 . 1 1 55 55 ILE HG12 H 1 .89 . . 2 . . . . . . . . 2283 1 348 . 1 1 55 55 ILE HG13 H 1 1.18 . . 2 . . . . . . . . 2283 1 349 . 1 1 55 55 ILE HG21 H 1 .47 . . 1 . . . . . . . . 2283 1 350 . 1 1 55 55 ILE HG22 H 1 .47 . . 1 . . . . . . . . 2283 1 351 . 1 1 55 55 ILE HG23 H 1 .47 . . 1 . . . . . . . . 2283 1 352 . 1 1 55 55 ILE HD11 H 1 .8 . . 1 . . . . . . . . 2283 1 353 . 1 1 55 55 ILE HD12 H 1 .8 . . 1 . . . . . . . . 2283 1 354 . 1 1 55 55 ILE HD13 H 1 .8 . . 1 . . . . . . . . 2283 1 355 . 1 1 56 56 LYS H H 1 8.52 . . 1 . . . . . . . . 2283 1 356 . 1 1 56 56 LYS HA H 1 3.97 . . 1 . . . . . . . . 2283 1 357 . 1 1 57 57 ASP H H 1 8.8 . . 1 . . . . . . . . 2283 1 358 . 1 1 57 57 ASP HA H 1 5.19 . . 1 . . . . . . . . 2283 1 359 . 1 1 57 57 ASP HB2 H 1 2.8 . . 2 . . . . . . . . 2283 1 360 . 1 1 57 57 ASP HB3 H 1 2.88 . . 2 . . . . . . . . 2283 1 361 . 1 1 58 58 PRO HA H 1 4.41 . . 1 . . . . . . . . 2283 1 362 . 1 1 58 58 PRO HD2 H 1 3.76 . . 2 . . . . . . . . 2283 1 363 . 1 1 58 58 PRO HD3 H 1 4 . . 2 . . . . . . . . 2283 1 364 . 1 1 59 59 SER H H 1 8.77 . . 1 . . . . . . . . 2283 1 365 . 1 1 59 59 SER HA H 1 4.37 . . 1 . . . . . . . . 2283 1 366 . 1 1 59 59 SER HB2 H 1 3.81 . . 2 . . . . . . . . 2283 1 367 . 1 1 59 59 SER HB3 H 1 3.76 . . 2 . . . . . . . . 2283 1 368 . 1 1 60 60 TYR H H 1 7.7 . . 1 . . . . . . . . 2283 1 369 . 1 1 60 60 TYR HB2 H 1 3 . . 2 . . . . . . . . 2283 1 370 . 1 1 60 60 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 2283 1 371 . 1 1 60 60 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 2283 1 372 . 1 1 60 60 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 2283 1 373 . 1 1 60 60 TYR HE1 H 1 6.84 . . 1 . . . . . . . . 2283 1 374 . 1 1 60 60 TYR HE2 H 1 6.84 . . 1 . . . . . . . . 2283 1 375 . 1 1 61 61 LYS H H 1 8.5 . . 1 . . . . . . . . 2283 1 376 . 1 1 61 61 LYS HA H 1 4.22 . . 1 . . . . . . . . 2283 1 377 . 1 1 62 62 CYS H H 1 7.47 . . 1 . . . . . . . . 2283 1 378 . 1 1 62 62 CYS HA H 1 4.27 . . 1 . . . . . . . . 2283 1 379 . 1 1 62 62 CYS HB2 H 1 3.52 . . 2 . . . . . . . . 2283 1 380 . 1 1 62 62 CYS HB3 H 1 3.87 . . 2 . . . . . . . . 2283 1 381 . 1 1 63 63 HIS H H 1 8.38 . . 1 . . . . . . . . 2283 1 382 . 1 1 63 63 HIS HA H 1 4.12 . . 1 . . . . . . . . 2283 1 383 . 1 1 63 63 HIS HB2 H 1 3.02 . . 1 . . . . . . . . 2283 1 384 . 1 1 63 63 HIS HB3 H 1 3.02 . . 1 . . . . . . . . 2283 1 385 . 1 1 63 63 HIS HD2 H 1 7.47 . . 1 . . . . . . . . 2283 1 386 . 1 1 63 63 HIS HE1 H 1 8.7 . . 1 . . . . . . . . 2283 1 387 . 1 1 64 64 SER H H 1 7.45 . . 1 . . . . . . . . 2283 1 388 . 1 1 64 64 SER HB2 H 1 3.38 . . 2 . . . . . . . . 2283 1 389 . 1 1 64 64 SER HB3 H 1 3.3 . . 2 . . . . . . . . 2283 1 stop_ save_