data_80 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 80 _Entry.Title ; The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments ; _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 Hans Widmer . . . 80 2 Gerhard Wagner . . . 80 3 Hugues Schweitz . . . 80 4 Michel Lazdunski . . . 80 5 Kurt Wuthrich . . . 80 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 80 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 282 80 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 . . 2010-06-10 . revision BMRB 'Complete natural source information' 80 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 80 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 80 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 80 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 80 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Widmer, Hans, Wagner, Gerhard, Schweitz, Hugues, Lazdunski, Michel, Wuthrich, Kurt, "The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments," Eur. J. Biochem. 171, 177-192 (1988). ; _Citation.Title ; The Secondary Structure of the Toxin ATX Ia from Anemonia sulcata in Aqueous Solution Determined on the Basis of Complete Sequence-specific 1H NMR Assignments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 171 _Citation.Journal_issue . _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 177 _Citation.Page_last 192 _Citation.Year 1988 _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 Hans Widmer . . . 80 1 2 Gerhard Wagner . . . 80 1 3 Hugues Schweitz . . . 80 1 4 Michel Lazdunski . . . 80 1 5 Kurt Wuthrich . . . 80 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_toxin_ATX_Ia _Assembly.Sf_category assembly _Assembly.Sf_framecode system_toxin_ATX_Ia _Assembly.Entry_ID 80 _Assembly.ID 1 _Assembly.Name 'toxin ATX Ia' _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 ATX Ia' 1 $toxin_ATX_Ia . . . . . . . . . 80 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1ATX . 'ATX Ia (NMR, 8 Structures)' . . . . 80 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'toxin ATX Ia' system 80 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_toxin_ATX_Ia _Entity.Sf_category entity _Entity.Sf_framecode toxin_ATX_Ia _Entity.Entry_ID 80 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'toxin ATX Ia' _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 ; GAACLCKSDGPNTRGNSMSG TIWVFGCPSGWNNCEGRAII GYCCKQ ; _Entity.Polymer_seq_one_letter_code ; GAACLCKSDGPNTRGNSMSG TIWVFGCPSGWNNCEGRAII GYCCKQ ; _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 46 _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 2015-01-28 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 1206 . "toxin ATX Ia" . . . . . 100.00 46 100.00 100.00 4.06e-24 . . . . 80 1 2 no BMRB 123 . "toxin ATX Ia" . . . . . 100.00 46 100.00 100.00 4.06e-24 . . . . 80 1 3 no BMRB 242 . "toxin ATX I" . . . . . 100.00 46 100.00 100.00 4.06e-24 . . . . 80 1 4 no PDB 1ATX . "Three-Dimensional Structure Of The Neurotoxin Atx Ia From Anemonia Sulcata In Aqueous Solution Determined By Nuclear Magnetic R" . . . . . 100.00 46 100.00 100.00 4.06e-24 . . . . 80 1 5 no SP P01533 . "RecName: Full=Neurotoxin-1; AltName: Full=As1; AltName: Full=Toxin ATX-I [Anemonia sulcata]" . . . . . 100.00 46 100.00 100.00 4.06e-24 . . . . 80 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'toxin ATX Ia' common 80 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 . GLY . 80 1 2 . ALA . 80 1 3 . ALA . 80 1 4 . CYS . 80 1 5 . LEU . 80 1 6 . CYS . 80 1 7 . LYS . 80 1 8 . SER . 80 1 9 . ASP . 80 1 10 . GLY . 80 1 11 . PRO . 80 1 12 . ASN . 80 1 13 . THR . 80 1 14 . ARG . 80 1 15 . GLY . 80 1 16 . ASN . 80 1 17 . SER . 80 1 18 . MET . 80 1 19 . SER . 80 1 20 . GLY . 80 1 21 . THR . 80 1 22 . ILE . 80 1 23 . TRP . 80 1 24 . VAL . 80 1 25 . PHE . 80 1 26 . GLY . 80 1 27 . CYS . 80 1 28 . PRO . 80 1 29 . SER . 80 1 30 . GLY . 80 1 31 . TRP . 80 1 32 . ASN . 80 1 33 . ASN . 80 1 34 . CYS . 80 1 35 . GLU . 80 1 36 . GLY . 80 1 37 . ARG . 80 1 38 . ALA . 80 1 39 . ILE . 80 1 40 . ILE . 80 1 41 . GLY . 80 1 42 . TYR . 80 1 43 . CYS . 80 1 44 . CYS . 80 1 45 . LYS . 80 1 46 . GLN . 80 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 . GLY 1 1 80 1 . ALA 2 2 80 1 . ALA 3 3 80 1 . CYS 4 4 80 1 . LEU 5 5 80 1 . CYS 6 6 80 1 . LYS 7 7 80 1 . SER 8 8 80 1 . ASP 9 9 80 1 . GLY 10 10 80 1 . PRO 11 11 80 1 . ASN 12 12 80 1 . THR 13 13 80 1 . ARG 14 14 80 1 . GLY 15 15 80 1 . ASN 16 16 80 1 . SER 17 17 80 1 . MET 18 18 80 1 . SER 19 19 80 1 . GLY 20 20 80 1 . THR 21 21 80 1 . ILE 22 22 80 1 . TRP 23 23 80 1 . VAL 24 24 80 1 . PHE 25 25 80 1 . GLY 26 26 80 1 . CYS 27 27 80 1 . PRO 28 28 80 1 . SER 29 29 80 1 . GLY 30 30 80 1 . TRP 31 31 80 1 . ASN 32 32 80 1 . ASN 33 33 80 1 . CYS 34 34 80 1 . GLU 35 35 80 1 . GLY 36 36 80 1 . ARG 37 37 80 1 . ALA 38 38 80 1 . ILE 39 39 80 1 . ILE 40 40 80 1 . GLY 41 41 80 1 . TYR 42 42 80 1 . CYS 43 43 80 1 . CYS 44 44 80 1 . LYS 45 45 80 1 . GLN 46 46 80 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 80 _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_ATX_Ia . 6108 organism . 'Anemonia sulcata' 'sea urchin' . . Eukaryota Metazoa Anemonia sulcata generic . . . . . . . . . . . venom . . . . . . . . 80 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 80 _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_ATX_Ia . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 80 _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 80 _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 3.8 . na 80 1 temperature 284 . K 80 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 80 _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 80 _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' . . 80 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 80 _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 . . . . . . . . . . . . . . . . 80 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 80 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 80 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 80 _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 . 80 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 GLY HA2 H 1 3.63 . . 2 . . . . . . . . 80 1 2 . 1 1 1 1 GLY HA3 H 1 3.53 . . 2 . . . . . . . . 80 1 3 . 1 1 2 2 ALA H H 1 8.69 . . 1 . . . . . . . . 80 1 4 . 1 1 2 2 ALA HA H 1 4.37 . . 1 . . . . . . . . 80 1 5 . 1 1 2 2 ALA HB1 H 1 1.34 . . 1 . . . . . . . . 80 1 6 . 1 1 2 2 ALA HB2 H 1 1.34 . . 1 . . . . . . . . 80 1 7 . 1 1 2 2 ALA HB3 H 1 1.34 . . 1 . . . . . . . . 80 1 8 . 1 1 3 3 ALA H H 1 8.22 . . 1 . . . . . . . . 80 1 9 . 1 1 3 3 ALA HA H 1 4.97 . . 1 . . . . . . . . 80 1 10 . 1 1 3 3 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 80 1 11 . 1 1 3 3 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 80 1 12 . 1 1 3 3 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 80 1 13 . 1 1 4 4 CYS H H 1 8.13 . . 1 . . . . . . . . 80 1 14 . 1 1 4 4 CYS HA H 1 4.79 . . 1 . . . . . . . . 80 1 15 . 1 1 4 4 CYS HB2 H 1 3.16 . . 2 . . . . . . . . 80 1 16 . 1 1 4 4 CYS HB3 H 1 3.03 . . 2 . . . . . . . . 80 1 17 . 1 1 5 5 LEU H H 1 8.59 . . 1 . . . . . . . . 80 1 18 . 1 1 5 5 LEU HA H 1 4.68 . . 1 . . . . . . . . 80 1 19 . 1 1 5 5 LEU HB2 H 1 1.52 . . 2 . . . . . . . . 80 1 20 . 1 1 5 5 LEU HB3 H 1 1.74 . . 2 . . . . . . . . 80 1 21 . 1 1 5 5 LEU HG H 1 1.69 . . 1 . . . . . . . . 80 1 22 . 1 1 5 5 LEU HD11 H 1 .99 . . 2 . . . . . . . . 80 1 23 . 1 1 5 5 LEU HD12 H 1 .99 . . 2 . . . . . . . . 80 1 24 . 1 1 5 5 LEU HD13 H 1 .99 . . 2 . . . . . . . . 80 1 25 . 1 1 5 5 LEU HD21 H 1 .93 . . 2 . . . . . . . . 80 1 26 . 1 1 5 5 LEU HD22 H 1 .93 . . 2 . . . . . . . . 80 1 27 . 1 1 5 5 LEU HD23 H 1 .93 . . 2 . . . . . . . . 80 1 28 . 1 1 6 6 CYS H H 1 9.42 . . 1 . . . . . . . . 80 1 29 . 1 1 6 6 CYS HA H 1 4.49 . . 1 . . . . . . . . 80 1 30 . 1 1 6 6 CYS HB2 H 1 2.51 . . 2 . . . . . . . . 80 1 31 . 1 1 6 6 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 80 1 32 . 1 1 7 7 LYS H H 1 8.51 . . 1 . . . . . . . . 80 1 33 . 1 1 7 7 LYS HA H 1 4.1 . . 1 . . . . . . . . 80 1 34 . 1 1 7 7 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 80 1 35 . 1 1 7 7 LYS HB3 H 1 2.36 . . 2 . . . . . . . . 80 1 36 . 1 1 7 7 LYS HG2 H 1 1.44 . . 2 . . . . . . . . 80 1 37 . 1 1 7 7 LYS HG3 H 1 1.51 . . 2 . . . . . . . . 80 1 38 . 1 1 7 7 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 80 1 39 . 1 1 7 7 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 80 1 40 . 1 1 7 7 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 80 1 41 . 1 1 7 7 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 80 1 42 . 1 1 7 7 LYS HZ1 H 1 7.6 . . 1 . . . . . . . . 80 1 43 . 1 1 7 7 LYS HZ2 H 1 7.6 . . 1 . . . . . . . . 80 1 44 . 1 1 7 7 LYS HZ3 H 1 7.6 . . 1 . . . . . . . . 80 1 45 . 1 1 8 8 SER H H 1 8.44 . . 1 . . . . . . . . 80 1 46 . 1 1 8 8 SER HA H 1 4.23 . . 1 . . . . . . . . 80 1 47 . 1 1 8 8 SER HB2 H 1 3.78 . . 2 . . . . . . . . 80 1 48 . 1 1 8 8 SER HB3 H 1 4.07 . . 2 . . . . . . . . 80 1 49 . 1 1 9 9 ASP H H 1 7.74 . . 1 . . . . . . . . 80 1 50 . 1 1 9 9 ASP HA H 1 4.65 . . 1 . . . . . . . . 80 1 51 . 1 1 9 9 ASP HB2 H 1 2.97 . . 2 . . . . . . . . 80 1 52 . 1 1 9 9 ASP HB3 H 1 3.05 . . 2 . . . . . . . . 80 1 53 . 1 1 10 10 GLY H H 1 7.93 . . 1 . . . . . . . . 80 1 54 . 1 1 10 10 GLY HA2 H 1 4.05 . . 2 . . . . . . . . 80 1 55 . 1 1 10 10 GLY HA3 H 1 4.26 . . 2 . . . . . . . . 80 1 56 . 1 1 11 11 PRO HA H 1 4.45 . . 1 . . . . . . . . 80 1 57 . 1 1 11 11 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 80 1 58 . 1 1 11 11 PRO HB3 H 1 2.27 . . 2 . . . . . . . . 80 1 59 . 1 1 11 11 PRO HG2 H 1 2.02 . . 1 . . . . . . . . 80 1 60 . 1 1 11 11 PRO HG3 H 1 2.02 . . 1 . . . . . . . . 80 1 61 . 1 1 11 11 PRO HD2 H 1 3.63 . . 2 . . . . . . . . 80 1 62 . 1 1 11 11 PRO HD3 H 1 3.7 . . 2 . . . . . . . . 80 1 63 . 1 1 12 12 ASN H H 1 8.7 . . 1 . . . . . . . . 80 1 64 . 1 1 12 12 ASN HA H 1 4.79 . . 1 . . . . . . . . 80 1 65 . 1 1 12 12 ASN HB2 H 1 2.71 . . 2 . . . . . . . . 80 1 66 . 1 1 12 12 ASN HB3 H 1 2.97 . . 2 . . . . . . . . 80 1 67 . 1 1 12 12 ASN HD21 H 1 6.93 . . 2 . . . . . . . . 80 1 68 . 1 1 12 12 ASN HD22 H 1 7.72 . . 2 . . . . . . . . 80 1 69 . 1 1 13 13 THR H H 1 8.06 . . 1 . . . . . . . . 80 1 70 . 1 1 13 13 THR HA H 1 4.26 . . 1 . . . . . . . . 80 1 71 . 1 1 13 13 THR HB H 1 4.25 . . 1 . . . . . . . . 80 1 72 . 1 1 13 13 THR HG21 H 1 1.21 . . 1 . . . . . . . . 80 1 73 . 1 1 13 13 THR HG22 H 1 1.21 . . 1 . . . . . . . . 80 1 74 . 1 1 13 13 THR HG23 H 1 1.21 . . 1 . . . . . . . . 80 1 75 . 1 1 14 14 ARG H H 1 8.49 . . 1 . . . . . . . . 80 1 76 . 1 1 14 14 ARG HA H 1 4.36 . . 1 . . . . . . . . 80 1 77 . 1 1 14 14 ARG HB2 H 1 1.8 . . 2 . . . . . . . . 80 1 78 . 1 1 14 14 ARG HB3 H 1 1.93 . . 2 . . . . . . . . 80 1 79 . 1 1 14 14 ARG HG2 H 1 1.58 . . 2 . . . . . . . . 80 1 80 . 1 1 14 14 ARG HG3 H 1 1.66 . . 2 . . . . . . . . 80 1 81 . 1 1 14 14 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 80 1 82 . 1 1 14 14 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 80 1 83 . 1 1 14 14 ARG HE H 1 7.24 . . 1 . . . . . . . . 80 1 84 . 1 1 15 15 GLY H H 1 8.38 . . 1 . . . . . . . . 80 1 85 . 1 1 15 15 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 80 1 86 . 1 1 15 15 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 80 1 87 . 1 1 16 16 ASN H H 1 8.18 . . 1 . . . . . . . . 80 1 88 . 1 1 16 16 ASN HA H 1 4.82 . . 1 . . . . . . . . 80 1 89 . 1 1 16 16 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 80 1 90 . 1 1 16 16 ASN HB3 H 1 2.85 . . 2 . . . . . . . . 80 1 91 . 1 1 16 16 ASN HD21 H 1 6.92 . . 2 . . . . . . . . 80 1 92 . 1 1 16 16 ASN HD22 H 1 7.66 . . 2 . . . . . . . . 80 1 93 . 1 1 17 17 SER H H 1 8.32 . . 1 . . . . . . . . 80 1 94 . 1 1 17 17 SER HA H 1 4.43 . . 1 . . . . . . . . 80 1 95 . 1 1 17 17 SER HB2 H 1 3.8 . . 2 . . . . . . . . 80 1 96 . 1 1 17 17 SER HB3 H 1 3.86 . . 2 . . . . . . . . 80 1 97 . 1 1 18 18 MET H H 1 8.15 . . 1 . . . . . . . . 80 1 98 . 1 1 18 18 MET HA H 1 4.45 . . 1 . . . . . . . . 80 1 99 . 1 1 18 18 MET HE1 H 1 2.07 . . 1 . . . . . . . . 80 1 100 . 1 1 18 18 MET HE2 H 1 2.07 . . 1 . . . . . . . . 80 1 101 . 1 1 18 18 MET HE3 H 1 2.07 . . 1 . . . . . . . . 80 1 102 . 1 1 19 19 SER H H 1 10.11 . . 1 . . . . . . . . 80 1 103 . 1 1 19 19 SER HA H 1 4.74 . . 1 . . . . . . . . 80 1 104 . 1 1 19 19 SER HB2 H 1 3.84 . . 2 . . . . . . . . 80 1 105 . 1 1 19 19 SER HB3 H 1 4.06 . . 2 . . . . . . . . 80 1 106 . 1 1 20 20 GLY H H 1 8.59 . . 1 . . . . . . . . 80 1 107 . 1 1 20 20 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 80 1 108 . 1 1 20 20 GLY HA3 H 1 4.77 . . 2 . . . . . . . . 80 1 109 . 1 1 21 21 THR H H 1 9.77 . . 1 . . . . . . . . 80 1 110 . 1 1 21 21 THR HA H 1 4.92 . . 1 . . . . . . . . 80 1 111 . 1 1 21 21 THR HB H 1 4 . . 1 . . . . . . . . 80 1 112 . 1 1 21 21 THR HG21 H 1 .71 . . 1 . . . . . . . . 80 1 113 . 1 1 21 21 THR HG22 H 1 .71 . . 1 . . . . . . . . 80 1 114 . 1 1 21 21 THR HG23 H 1 .71 . . 1 . . . . . . . . 80 1 115 . 1 1 22 22 ILE H H 1 8.79 . . 1 . . . . . . . . 80 1 116 . 1 1 22 22 ILE HA H 1 4.73 . . 1 . . . . . . . . 80 1 117 . 1 1 22 22 ILE HB H 1 1.53 . . 1 . . . . . . . . 80 1 118 . 1 1 22 22 ILE HG12 H 1 .69 . . 2 . . . . . . . . 80 1 119 . 1 1 22 22 ILE HG13 H 1 1.29 . . 2 . . . . . . . . 80 1 120 . 1 1 22 22 ILE HG21 H 1 .71 . . 1 . . . . . . . . 80 1 121 . 1 1 22 22 ILE HG22 H 1 .71 . . 1 . . . . . . . . 80 1 122 . 1 1 22 22 ILE HG23 H 1 .71 . . 1 . . . . . . . . 80 1 123 . 1 1 22 22 ILE HD11 H 1 .74 . . 1 . . . . . . . . 80 1 124 . 1 1 22 22 ILE HD12 H 1 .74 . . 1 . . . . . . . . 80 1 125 . 1 1 22 22 ILE HD13 H 1 .74 . . 1 . . . . . . . . 80 1 126 . 1 1 23 23 TRP H H 1 9.13 . . 1 . . . . . . . . 80 1 127 . 1 1 23 23 TRP HA H 1 4.53 . . 1 . . . . . . . . 80 1 128 . 1 1 23 23 TRP HB2 H 1 2.71 . . 2 . . . . . . . . 80 1 129 . 1 1 23 23 TRP HB3 H 1 3.3 . . 2 . . . . . . . . 80 1 130 . 1 1 23 23 TRP HD1 H 1 6.6 . . 1 . . . . . . . . 80 1 131 . 1 1 23 23 TRP HE3 H 1 7.66 . . 1 . . . . . . . . 80 1 132 . 1 1 23 23 TRP HZ2 H 1 6.81 . . 1 . . . . . . . . 80 1 133 . 1 1 23 23 TRP HZ3 H 1 7.02 . . 1 . . . . . . . . 80 1 134 . 1 1 23 23 TRP HH2 H 1 6.99 . . 1 . . . . . . . . 80 1 135 . 1 1 24 24 VAL H H 1 8.67 . . 1 . . . . . . . . 80 1 136 . 1 1 24 24 VAL HA H 1 3.68 . . 1 . . . . . . . . 80 1 137 . 1 1 24 24 VAL HB H 1 1.58 . . 1 . . . . . . . . 80 1 138 . 1 1 24 24 VAL HG11 H 1 .26 . . 2 . . . . . . . . 80 1 139 . 1 1 24 24 VAL HG12 H 1 .26 . . 2 . . . . . . . . 80 1 140 . 1 1 24 24 VAL HG13 H 1 .26 . . 2 . . . . . . . . 80 1 141 . 1 1 24 24 VAL HG21 H 1 .75 . . 2 . . . . . . . . 80 1 142 . 1 1 24 24 VAL HG22 H 1 .75 . . 2 . . . . . . . . 80 1 143 . 1 1 24 24 VAL HG23 H 1 .75 . . 2 . . . . . . . . 80 1 144 . 1 1 25 25 PHE H H 1 8.88 . . 1 . . . . . . . . 80 1 145 . 1 1 25 25 PHE HA H 1 4.91 . . 1 . . . . . . . . 80 1 146 . 1 1 25 25 PHE HB2 H 1 2.98 . . 2 . . . . . . . . 80 1 147 . 1 1 25 25 PHE HB3 H 1 3.5 . . 2 . . . . . . . . 80 1 148 . 1 1 25 25 PHE HD1 H 1 7.38 . . 1 . . . . . . . . 80 1 149 . 1 1 25 25 PHE HD2 H 1 7.38 . . 1 . . . . . . . . 80 1 150 . 1 1 25 25 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 80 1 151 . 1 1 25 25 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 80 1 152 . 1 1 25 25 PHE HZ H 1 7.3 . . 1 . . . . . . . . 80 1 153 . 1 1 26 26 GLY H H 1 6.86 . . 1 . . . . . . . . 80 1 154 . 1 1 26 26 GLY HA2 H 1 2.59 . . 2 . . . . . . . . 80 1 155 . 1 1 26 26 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 80 1 156 . 1 1 27 27 CYS H H 1 8.33 . . 1 . . . . . . . . 80 1 157 . 1 1 27 27 CYS HA H 1 4.33 . . 1 . . . . . . . . 80 1 158 . 1 1 27 27 CYS HB2 H 1 2.53 . . 2 . . . . . . . . 80 1 159 . 1 1 27 27 CYS HB3 H 1 2.64 . . 2 . . . . . . . . 80 1 160 . 1 1 28 28 PRO HA H 1 4.22 . . 1 . . . . . . . . 80 1 161 . 1 1 28 28 PRO HB2 H 1 1.42 . . 2 . . . . . . . . 80 1 162 . 1 1 28 28 PRO HB3 H 1 1.67 . . 2 . . . . . . . . 80 1 163 . 1 1 28 28 PRO HG2 H 1 -.19 . . 1 . . . . . . . . 80 1 164 . 1 1 28 28 PRO HG3 H 1 -.19 . . 1 . . . . . . . . 80 1 165 . 1 1 28 28 PRO HD2 H 1 1.34 . . 2 . . . . . . . . 80 1 166 . 1 1 28 28 PRO HD3 H 1 2.37 . . 2 . . . . . . . . 80 1 167 . 1 1 29 29 SER H H 1 8.3 . . 1 . . . . . . . . 80 1 168 . 1 1 29 29 SER HA H 1 4.17 . . 1 . . . . . . . . 80 1 169 . 1 1 29 29 SER HB2 H 1 3.78 . . 2 . . . . . . . . 80 1 170 . 1 1 29 29 SER HB3 H 1 3.81 . . 2 . . . . . . . . 80 1 171 . 1 1 30 30 GLY H H 1 9.05 . . 1 . . . . . . . . 80 1 172 . 1 1 30 30 GLY HA2 H 1 3.63 . . 2 . . . . . . . . 80 1 173 . 1 1 30 30 GLY HA3 H 1 4.33 . . 2 . . . . . . . . 80 1 174 . 1 1 31 31 TRP H H 1 8.46 . . 1 . . . . . . . . 80 1 175 . 1 1 31 31 TRP HA H 1 4.62 . . 1 . . . . . . . . 80 1 176 . 1 1 31 31 TRP HB2 H 1 2.76 . . 2 . . . . . . . . 80 1 177 . 1 1 31 31 TRP HB3 H 1 3.1 . . 2 . . . . . . . . 80 1 178 . 1 1 31 31 TRP HD1 H 1 6.93 . . 1 . . . . . . . . 80 1 179 . 1 1 31 31 TRP HE1 H 1 10.5 . . 1 . . . . . . . . 80 1 180 . 1 1 31 31 TRP HE3 H 1 7.24 . . 1 . . . . . . . . 80 1 181 . 1 1 31 31 TRP HZ2 H 1 7.78 . . 1 . . . . . . . . 80 1 182 . 1 1 31 31 TRP HZ3 H 1 7.51 . . 1 . . . . . . . . 80 1 183 . 1 1 31 31 TRP HH2 H 1 7.5 . . 1 . . . . . . . . 80 1 184 . 1 1 32 32 ASN H H 1 9.04 . . 1 . . . . . . . . 80 1 185 . 1 1 32 32 ASN HA H 1 5.12 . . 1 . . . . . . . . 80 1 186 . 1 1 32 32 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 80 1 187 . 1 1 32 32 ASN HB3 H 1 2.75 . . 2 . . . . . . . . 80 1 188 . 1 1 32 32 ASN HD21 H 1 6.99 . . 2 . . . . . . . . 80 1 189 . 1 1 32 32 ASN HD22 H 1 7.55 . . 2 . . . . . . . . 80 1 190 . 1 1 33 33 ASN H H 1 9.18 . . 1 . . . . . . . . 80 1 191 . 1 1 33 33 ASN HA H 1 4.89 . . 1 . . . . . . . . 80 1 192 . 1 1 33 33 ASN HB2 H 1 2.74 . . 2 . . . . . . . . 80 1 193 . 1 1 33 33 ASN HB3 H 1 3.02 . . 2 . . . . . . . . 80 1 194 . 1 1 34 34 CYS H H 1 10.05 . . 1 . . . . . . . . 80 1 195 . 1 1 34 34 CYS HA H 1 5.22 . . 1 . . . . . . . . 80 1 196 . 1 1 34 34 CYS HB2 H 1 3.37 . . 2 . . . . . . . . 80 1 197 . 1 1 34 34 CYS HB3 H 1 3.38 . . 2 . . . . . . . . 80 1 198 . 1 1 35 35 GLU H H 1 9.56 . . 1 . . . . . . . . 80 1 199 . 1 1 35 35 GLU HA H 1 4.06 . . 1 . . . . . . . . 80 1 200 . 1 1 35 35 GLU HB2 H 1 2.13 . . 2 . . . . . . . . 80 1 201 . 1 1 35 35 GLU HB3 H 1 2.52 . . 2 . . . . . . . . 80 1 202 . 1 1 35 35 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 80 1 203 . 1 1 35 35 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 80 1 204 . 1 1 36 36 GLY H H 1 9.08 . . 1 . . . . . . . . 80 1 205 . 1 1 36 36 GLY HA2 H 1 3.58 . . 2 . . . . . . . . 80 1 206 . 1 1 36 36 GLY HA3 H 1 4.44 . . 2 . . . . . . . . 80 1 207 . 1 1 37 37 ARG H H 1 9.08 . . 1 . . . . . . . . 80 1 208 . 1 1 37 37 ARG HA H 1 4.55 . . 1 . . . . . . . . 80 1 209 . 1 1 37 37 ARG HB2 H 1 1.75 . . 2 . . . . . . . . 80 1 210 . 1 1 37 37 ARG HB3 H 1 1.84 . . 2 . . . . . . . . 80 1 211 . 1 1 37 37 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 80 1 212 . 1 1 37 37 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 80 1 213 . 1 1 37 37 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 80 1 214 . 1 1 37 37 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 80 1 215 . 1 1 37 37 ARG HE H 1 7.34 . . 1 . . . . . . . . 80 1 216 . 1 1 38 38 ALA H H 1 8.76 . . 1 . . . . . . . . 80 1 217 . 1 1 38 38 ALA HA H 1 4.04 . . 1 . . . . . . . . 80 1 218 . 1 1 38 38 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 80 1 219 . 1 1 38 38 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 80 1 220 . 1 1 38 38 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 80 1 221 . 1 1 39 39 ILE H H 1 7.58 . . 1 . . . . . . . . 80 1 222 . 1 1 39 39 ILE HA H 1 4.49 . . 1 . . . . . . . . 80 1 223 . 1 1 39 39 ILE HB H 1 1.65 . . 1 . . . . . . . . 80 1 224 . 1 1 39 39 ILE HG12 H 1 .77 . . 2 . . . . . . . . 80 1 225 . 1 1 39 39 ILE HG13 H 1 1 . . 2 . . . . . . . . 80 1 226 . 1 1 39 39 ILE HG21 H 1 .85 . . 1 . . . . . . . . 80 1 227 . 1 1 39 39 ILE HG22 H 1 .85 . . 1 . . . . . . . . 80 1 228 . 1 1 39 39 ILE HG23 H 1 .85 . . 1 . . . . . . . . 80 1 229 . 1 1 39 39 ILE HD11 H 1 .58 . . 1 . . . . . . . . 80 1 230 . 1 1 39 39 ILE HD12 H 1 .58 . . 1 . . . . . . . . 80 1 231 . 1 1 39 39 ILE HD13 H 1 .58 . . 1 . . . . . . . . 80 1 232 . 1 1 40 40 ILE H H 1 8.01 . . 1 . . . . . . . . 80 1 233 . 1 1 40 40 ILE HA H 1 4.09 . . 1 . . . . . . . . 80 1 234 . 1 1 40 40 ILE HB H 1 1.71 . . 1 . . . . . . . . 80 1 235 . 1 1 40 40 ILE HG12 H 1 1.1 . . 2 . . . . . . . . 80 1 236 . 1 1 40 40 ILE HG13 H 1 1.43 . . 2 . . . . . . . . 80 1 237 . 1 1 40 40 ILE HG21 H 1 .78 . . 1 . . . . . . . . 80 1 238 . 1 1 40 40 ILE HG22 H 1 .78 . . 1 . . . . . . . . 80 1 239 . 1 1 40 40 ILE HG23 H 1 .78 . . 1 . . . . . . . . 80 1 240 . 1 1 40 40 ILE HD11 H 1 .78 . . 1 . . . . . . . . 80 1 241 . 1 1 40 40 ILE HD12 H 1 .78 . . 1 . . . . . . . . 80 1 242 . 1 1 40 40 ILE HD13 H 1 .78 . . 1 . . . . . . . . 80 1 243 . 1 1 41 41 GLY H H 1 8.02 . . 1 . . . . . . . . 80 1 244 . 1 1 41 41 GLY HA2 H 1 3.61 . . 2 . . . . . . . . 80 1 245 . 1 1 41 41 GLY HA3 H 1 4.31 . . 2 . . . . . . . . 80 1 246 . 1 1 42 42 TYR H H 1 7.78 . . 1 . . . . . . . . 80 1 247 . 1 1 42 42 TYR HA H 1 4.35 . . 1 . . . . . . . . 80 1 248 . 1 1 42 42 TYR HB2 H 1 2.78 . . 2 . . . . . . . . 80 1 249 . 1 1 42 42 TYR HB3 H 1 2.86 . . 2 . . . . . . . . 80 1 250 . 1 1 42 42 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 80 1 251 . 1 1 42 42 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 80 1 252 . 1 1 42 42 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 80 1 253 . 1 1 42 42 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 80 1 254 . 1 1 43 43 CYS H H 1 9.75 . . 1 . . . . . . . . 80 1 255 . 1 1 43 43 CYS HA H 1 5.1 . . 1 . . . . . . . . 80 1 256 . 1 1 43 43 CYS HB2 H 1 2.68 . . 2 . . . . . . . . 80 1 257 . 1 1 43 43 CYS HB3 H 1 2.99 . . 2 . . . . . . . . 80 1 258 . 1 1 44 44 CYS H H 1 9.29 . . 1 . . . . . . . . 80 1 259 . 1 1 44 44 CYS HA H 1 6.06 . . 1 . . . . . . . . 80 1 260 . 1 1 44 44 CYS HB2 H 1 3.19 . . 2 . . . . . . . . 80 1 261 . 1 1 44 44 CYS HB3 H 1 3.33 . . 2 . . . . . . . . 80 1 262 . 1 1 45 45 LYS H H 1 9.76 . . 1 . . . . . . . . 80 1 263 . 1 1 45 45 LYS HA H 1 5.22 . . 1 . . . . . . . . 80 1 264 . 1 1 45 45 LYS HB2 H 1 1.97 . . 2 . . . . . . . . 80 1 265 . 1 1 45 45 LYS HB3 H 1 2.03 . . 2 . . . . . . . . 80 1 266 . 1 1 45 45 LYS HG2 H 1 1.6 . . 2 . . . . . . . . 80 1 267 . 1 1 45 45 LYS HG3 H 1 1.72 . . 2 . . . . . . . . 80 1 268 . 1 1 45 45 LYS HD2 H 1 1.71 . . 2 . . . . . . . . 80 1 269 . 1 1 45 45 LYS HD3 H 1 1.84 . . 2 . . . . . . . . 80 1 270 . 1 1 45 45 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 80 1 271 . 1 1 45 45 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 80 1 272 . 1 1 45 45 LYS HZ1 H 1 7.52 . . 1 . . . . . . . . 80 1 273 . 1 1 45 45 LYS HZ2 H 1 7.52 . . 1 . . . . . . . . 80 1 274 . 1 1 45 45 LYS HZ3 H 1 7.52 . . 1 . . . . . . . . 80 1 275 . 1 1 46 46 GLN H H 1 8.52 . . 1 . . . . . . . . 80 1 276 . 1 1 46 46 GLN HA H 1 3.99 . . 1 . . . . . . . . 80 1 277 . 1 1 46 46 GLN HB2 H 1 1.19 . . 2 . . . . . . . . 80 1 278 . 1 1 46 46 GLN HB3 H 1 1.55 . . 2 . . . . . . . . 80 1 279 . 1 1 46 46 GLN HG2 H 1 .27 . . 2 . . . . . . . . 80 1 280 . 1 1 46 46 GLN HG3 H 1 .78 . . 2 . . . . . . . . 80 1 281 . 1 1 46 46 GLN HE21 H 1 6.62 . . 2 . . . . . . . . 80 1 282 . 1 1 46 46 GLN HE22 H 1 6.72 . . 2 . . . . . . . . 80 1 stop_ save_