data_30317 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30317 _Entry.Title ; Solution NMR structure of PaurTx-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-06 _Entry.Accession_date 2017-07-06 _Entry.Last_release_date 2017-07-20 _Entry.Original_release_date 2017-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 A. Agwa A. J. . . 30317 2 C. Schroeder C. I. . . 30317 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Disulfide rich peptides' . 30317 TOXIN . 30317 pain . 30317 'rational drug design' . 30317 'serum stability' . 30317 'spider venom' . 30317 'trimolecular complex' . 30317 'voltage-gated ion channels' . 30317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30317 spectral_peak_list 1 30317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 30317 '15N chemical shifts' 34 30317 '1H chemical shifts' 252 30317 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 2 . . 2019-05-08 2017-07-06 update BMRB 'update entry citation' 30317 1 . . 2017-09-07 2017-07-06 original author 'original release' 30317 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WE3 'BMRB Entry Tracking System' 30317 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30317 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.002553 _Citation.PubMed_ID 29703751 _Citation.Full_citation . _Citation.Title ; Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0353 _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 9041 _Citation.Page_last 9052 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Akello Agwa A. . . . 30317 1 2 Steve Peigneur S. . . . 30317 1 3 ChunYuen Chow C. . . . 30317 1 4 Nicole Lawrence N. . . . 30317 1 5 David Craik D. . . . 30317 1 6 Jan Tytgat J. . . . 30317 1 7 Glenn King G. . . . 30317 1 8 Sonia Henriques S. . . . 30317 1 9 Christina Schroeder C. . . . 30317 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30317 _Assembly.ID 1 _Assembly.Name Beta-theraphotoxin-Ps1a _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 no _Assembly.Thiol_state 'not present' _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 entity_1 1 $entity_1 A A yes . . . . . . 30317 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30317 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Beta-theraphotoxin-Ps1a _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DCLGFLWKCNPSNDKCCRPN LVCSRKDKWCKYQI ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4072.825 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Beta-TRTX-Ps1a na 30317 1 PaurTx3 na 30317 1 Phrixotoxin-3 na 30317 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 1 ASP . 30317 1 2 2 CYS . 30317 1 3 3 LEU . 30317 1 4 4 GLY . 30317 1 5 5 PHE . 30317 1 6 6 LEU . 30317 1 7 7 TRP . 30317 1 8 8 LYS . 30317 1 9 9 CYS . 30317 1 10 10 ASN . 30317 1 11 11 PRO . 30317 1 12 12 SER . 30317 1 13 13 ASN . 30317 1 14 14 ASP . 30317 1 15 15 LYS . 30317 1 16 16 CYS . 30317 1 17 17 CYS . 30317 1 18 18 ARG . 30317 1 19 19 PRO . 30317 1 20 20 ASN . 30317 1 21 21 LEU . 30317 1 22 22 VAL . 30317 1 23 23 CYS . 30317 1 24 24 SER . 30317 1 25 25 ARG . 30317 1 26 26 LYS . 30317 1 27 27 ASP . 30317 1 28 28 LYS . 30317 1 29 29 TRP . 30317 1 30 30 CYS . 30317 1 31 31 LYS . 30317 1 32 32 TYR . 30317 1 33 33 GLN . 30317 1 34 34 ILE . 30317 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 . ASP 1 1 30317 1 . CYS 2 2 30317 1 . LEU 3 3 30317 1 . GLY 4 4 30317 1 . PHE 5 5 30317 1 . LEU 6 6 30317 1 . TRP 7 7 30317 1 . LYS 8 8 30317 1 . CYS 9 9 30317 1 . ASN 10 10 30317 1 . PRO 11 11 30317 1 . SER 12 12 30317 1 . ASN 13 13 30317 1 . ASP 14 14 30317 1 . LYS 15 15 30317 1 . CYS 16 16 30317 1 . CYS 17 17 30317 1 . ARG 18 18 30317 1 . PRO 19 19 30317 1 . ASN 20 20 30317 1 . LEU 21 21 30317 1 . VAL 22 22 30317 1 . CYS 23 23 30317 1 . SER 24 24 30317 1 . ARG 25 25 30317 1 . LYS 26 26 30317 1 . ASP 27 27 30317 1 . LYS 28 28 30317 1 . TRP 29 29 30317 1 . CYS 30 30 30317 1 . LYS 31 31 30317 1 . TYR 32 32 30317 1 . GLN 33 33 30317 1 . ILE 34 34 30317 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 30317 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 269635 orgamism . 'Paraphysa scrofa' 'Chilean copper tarantula' . . Eukaryota Metazoa Paraphysa Scrofa . . . . . . . . . . . . . 30317 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 30317 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30317 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30317 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL PaurTx-3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaurTx-3 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30317 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30317 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL PaurTx-3, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaurTx-3 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30317 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30317 _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 4 . pH 30317 1 pressure 1 . atm 30317 1 temperature 298 . K 30317 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30317 _Sample_condition_list.ID 2 _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 4 . pH 30317 2 pressure 1 . atm 30317 2 temperature 283 . K 30317 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30317 _Sample_condition_list.ID 3 _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 4 . pH 30317 3 pressure 1 . atm 30317 3 temperature 288 . K 30317 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 30317 _Sample_condition_list.ID 4 _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 4 . pH 30317 4 pressure 1 . atm 30317 4 temperature 293 . K 30317 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 30317 _Sample_condition_list.ID 5 _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 4 . pH 30317 5 pressure 1 . atm 30317 5 temperature 303 . K 30317 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 30317 _Sample_condition_list.ID 6 _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 4 . pH 30317 6 pressure 1 . atm 30317 6 temperature 308 . K 30317 6 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30317 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30317 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30317 1 'peak picking' 30317 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30317 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30317 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30317 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30317 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30317 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30317 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30317 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30317 _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 NMR_spectrometer_1 Bruker Avance . 600 . . . 30317 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 30317 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 8 '1D 1H' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 12 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 14 '2D ECOSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30317 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30317 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.768 internal direct 1.0 . . . . . 30317 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30317 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-1H TOCSY' . . . 30317 1 2 '2D NOESY' . . . 30317 1 3 '2D 1H-15N HSQC' . . . 30317 1 4 '2D 1H-13C HSQC' . . . 30317 1 5 '2D 1H-1H TOCSY' . . . 30317 1 6 '2D 1H-1H NOESY' . . . 30317 1 7 '2D 1H-13C HSQC' . . . 30317 1 8 '1D 1H' . . . 30317 1 9 '2D 1H-1H TOCSY' . . . 30317 1 10 '2D 1H-1H TOCSY' . . . 30317 1 11 '2D 1H-1H TOCSY' . . . 30317 1 12 '2D 1H-1H TOCSY' . . . 30317 1 13 '2D 1H-1H TOCSY' . . . 30317 1 14 '2D ECOSY' . . . 30317 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.Ambiguity_set_ID _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 ASP HA H 1 4.338 0.001 . . . . . . A 1 ASP HA . 30317 1 2 . 1 1 1 1 ASP HB2 H 1 2.762 0.001 . . . . . . A 1 ASP HB2 . 30317 1 3 . 1 1 1 1 ASP HB3 H 1 2.904 0.001 . . . . . . A 1 ASP HB3 . 30317 1 4 . 1 1 1 1 ASP CA C 13 53.258 0.000 . . . . . . A 1 ASP CA . 30317 1 5 . 1 1 1 1 ASP CB C 13 38.879 0.055 . . . . . . A 1 ASP CB . 30317 1 6 . 1 1 2 2 CYS H H 1 8.570 0.000 . . . . . . A 2 CYS H . 30317 1 7 . 1 1 2 2 CYS HA H 1 4.891 0.008 . . . . . . A 2 CYS HA . 30317 1 8 . 1 1 2 2 CYS HB2 H 1 3.139 0.001 . . . . . . A 2 CYS HB2 . 30317 1 9 . 1 1 2 2 CYS HB3 H 1 3.286 0.005 . . . . . . A 2 CYS HB3 . 30317 1 10 . 1 1 2 2 CYS CA C 13 54.516 0.000 . . . . . . A 2 CYS CA . 30317 1 11 . 1 1 2 2 CYS CB C 13 44.027 0.017 . . . . . . A 2 CYS CB . 30317 1 12 . 1 1 2 2 CYS N N 15 116.711 0.000 . . . . . . A 2 CYS N . 30317 1 13 . 1 1 3 3 LEU H H 1 8.498 0.003 . . . . . . A 3 LEU H . 30317 1 14 . 1 1 3 3 LEU HA H 1 3.932 0.007 . . . . . . A 3 LEU HA . 30317 1 15 . 1 1 3 3 LEU HB2 H 1 1.483 0.001 . . . . . . A 3 LEU HB2 . 30317 1 16 . 1 1 3 3 LEU HB3 H 1 1.734 0.001 . . . . . . A 3 LEU HB3 . 30317 1 17 . 1 1 3 3 LEU HG H 1 1.532 0.001 . . . . . . A 3 LEU HG . 30317 1 18 . 1 1 3 3 LEU HD11 H 1 1.075 0.002 . . . . . . A 3 LEU HD11 . 30317 1 19 . 1 1 3 3 LEU HD12 H 1 1.075 0.002 . . . . . . A 3 LEU HD12 . 30317 1 20 . 1 1 3 3 LEU HD13 H 1 1.075 0.002 . . . . . . A 3 LEU HD13 . 30317 1 21 . 1 1 3 3 LEU HD21 H 1 0.889 0.003 . . . . . . A 3 LEU HD21 . 30317 1 22 . 1 1 3 3 LEU HD22 H 1 0.889 0.003 . . . . . . A 3 LEU HD22 . 30317 1 23 . 1 1 3 3 LEU HD23 H 1 0.889 0.003 . . . . . . A 3 LEU HD23 . 30317 1 24 . 1 1 3 3 LEU CA C 13 54.082 0.000 . . . . . . A 3 LEU CA . 30317 1 25 . 1 1 3 3 LEU CB C 13 43.665 0.000 . . . . . . A 3 LEU CB . 30317 1 26 . 1 1 3 3 LEU CG C 13 26.230 0.000 . . . . . . A 3 LEU CG . 30317 1 27 . 1 1 3 3 LEU CD1 C 13 26.246 0.000 . . . . . . A 3 LEU CD1 . 30317 1 28 . 1 1 3 3 LEU CD2 C 13 22.232 0.000 . . . . . . A 3 LEU CD2 . 30317 1 29 . 1 1 3 3 LEU N N 15 120.911 0.000 . . . . . . A 3 LEU N . 30317 1 30 . 1 1 4 4 GLY H H 1 7.582 0.003 . . . . . . A 4 GLY H . 30317 1 31 . 1 1 4 4 GLY HA2 H 1 2.963 0.004 . . . . . . A 4 GLY HA2 . 30317 1 32 . 1 1 4 4 GLY HA3 H 1 2.876 0.002 . . . . . . A 4 GLY HA3 . 30317 1 33 . 1 1 4 4 GLY CA C 13 41.927 0.000 . . . . . . A 4 GLY CA . 30317 1 34 . 1 1 4 4 GLY N N 15 112.323 0.000 . . . . . . A 4 GLY N . 30317 1 35 . 1 1 5 5 PHE H H 1 8.291 0.003 . . . . . . A 5 PHE H . 30317 1 36 . 1 1 5 5 PHE HA H 1 3.955 0.010 . . . . . . A 5 PHE HA . 30317 1 37 . 1 1 5 5 PHE HB2 H 1 2.796 0.009 . . . . . . A 5 PHE HB2 . 30317 1 38 . 1 1 5 5 PHE HB3 H 1 2.983 0.002 . . . . . . A 5 PHE HB3 . 30317 1 39 . 1 1 5 5 PHE HD1 H 1 7.058 0.000 . . . . . . A 5 PHE HD1 . 30317 1 40 . 1 1 5 5 PHE HD2 H 1 7.058 0.000 . . . . . . A 5 PHE HD2 . 30317 1 41 . 1 1 5 5 PHE HE1 H 1 7.439 0.004 . . . . . . A 5 PHE HE1 . 30317 1 42 . 1 1 5 5 PHE HE2 H 1 7.439 0.004 . . . . . . A 5 PHE HE2 . 30317 1 43 . 1 1 5 5 PHE CA C 13 58.797 0.000 . . . . . . A 5 PHE CA . 30317 1 44 . 1 1 5 5 PHE CB C 13 39.033 0.008 . . . . . . A 5 PHE CB . 30317 1 45 . 1 1 5 5 PHE N N 15 118.531 0.000 . . . . . . A 5 PHE N . 30317 1 46 . 1 1 6 6 LEU H H 1 8.856 0.003 . . . . . . A 6 LEU H . 30317 1 47 . 1 1 6 6 LEU HA H 1 3.222 0.004 . . . . . . A 6 LEU HA . 30317 1 48 . 1 1 6 6 LEU HB2 H 1 0.886 0.004 . . . . . . A 6 LEU HB2 . 30317 1 49 . 1 1 6 6 LEU HB3 H 1 1.607 0.006 . . . . . . A 6 LEU HB3 . 30317 1 50 . 1 1 6 6 LEU HG H 1 0.200 0.018 . . . . . . A 6 LEU HG . 30317 1 51 . 1 1 6 6 LEU HD11 H 1 -0.281 0.005 . . . . . . A 6 LEU HD11 . 30317 1 52 . 1 1 6 6 LEU HD12 H 1 -0.281 0.005 . . . . . . A 6 LEU HD12 . 30317 1 53 . 1 1 6 6 LEU HD13 H 1 -0.281 0.005 . . . . . . A 6 LEU HD13 . 30317 1 54 . 1 1 6 6 LEU HD21 H 1 -0.525 0.006 . . . . . . A 6 LEU HD21 . 30317 1 55 . 1 1 6 6 LEU HD22 H 1 -0.525 0.006 . . . . . . A 6 LEU HD22 . 30317 1 56 . 1 1 6 6 LEU HD23 H 1 -0.525 0.006 . . . . . . A 6 LEU HD23 . 30317 1 57 . 1 1 6 6 LEU CB C 13 38.612 0.000 . . . . . . A 6 LEU CB . 30317 1 58 . 1 1 6 6 LEU CG C 13 24.993 0.000 . . . . . . A 6 LEU CG . 30317 1 59 . 1 1 6 6 LEU CD1 C 13 21.921 0.000 . . . . . . A 6 LEU CD1 . 30317 1 60 . 1 1 6 6 LEU CD2 C 13 25.100 0.000 . . . . . . A 6 LEU CD2 . 30317 1 61 . 1 1 6 6 LEU N N 15 120.816 0.000 . . . . . . A 6 LEU N . 30317 1 62 . 1 1 7 7 TRP H H 1 8.367 0.002 . . . . . . A 7 TRP H . 30317 1 63 . 1 1 7 7 TRP HA H 1 4.330 0.002 . . . . . . A 7 TRP HA . 30317 1 64 . 1 1 7 7 TRP HB2 H 1 3.246 0.007 . . . . . . A 7 TRP HB2 . 30317 1 65 . 1 1 7 7 TRP HB3 H 1 3.356 0.003 . . . . . . A 7 TRP HB3 . 30317 1 66 . 1 1 7 7 TRP HD1 H 1 7.162 0.005 . . . . . . A 7 TRP HD1 . 30317 1 67 . 1 1 7 7 TRP HE1 H 1 10.168 0.005 . . . . . . A 7 TRP HE1 . 30317 1 68 . 1 1 7 7 TRP HE3 H 1 7.804 0.001 . . . . . . A 7 TRP HE3 . 30317 1 69 . 1 1 7 7 TRP HZ2 H 1 7.557 0.001 . . . . . . A 7 TRP HZ2 . 30317 1 70 . 1 1 7 7 TRP HH2 H 1 7.314 0.001 . . . . . . A 7 TRP HH2 . 30317 1 71 . 1 1 7 7 TRP CA C 13 56.379 0.000 . . . . . . A 7 TRP CA . 30317 1 72 . 1 1 7 7 TRP CB C 13 28.688 0.000 . . . . . . A 7 TRP CB . 30317 1 73 . 1 1 7 7 TRP N N 15 122.420 0.000 . . . . . . A 7 TRP N . 30317 1 74 . 1 1 7 7 TRP NE1 N 15 129.674 0.000 . . . . . . A 7 TRP NE1 . 30317 1 75 . 1 1 8 8 LYS H H 1 8.326 0.002 . . . . . . A 8 LYS H . 30317 1 76 . 1 1 8 8 LYS HA H 1 4.729 0.014 . . . . . . A 8 LYS HA . 30317 1 77 . 1 1 8 8 LYS HB2 H 1 1.852 0.003 . . . . . . A 8 LYS HB2 . 30317 1 78 . 1 1 8 8 LYS HB3 H 1 1.943 0.002 . . . . . . A 8 LYS HB3 . 30317 1 79 . 1 1 8 8 LYS HG2 H 1 1.599 0.002 . . . . . . A 8 LYS HG2 . 30317 1 80 . 1 1 8 8 LYS HG3 H 1 1.599 0.002 . . . . . . A 8 LYS HG3 . 30317 1 81 . 1 1 8 8 LYS HD2 H 1 1.713 0.002 . . . . . . A 8 LYS HD2 . 30317 1 82 . 1 1 8 8 LYS HD3 H 1 1.713 0.002 . . . . . . A 8 LYS HD3 . 30317 1 83 . 1 1 8 8 LYS HE2 H 1 3.092 0.000 . . . . . . A 8 LYS HE2 . 30317 1 84 . 1 1 8 8 LYS HE3 H 1 3.092 0.000 . . . . . . A 8 LYS HE3 . 30317 1 85 . 1 1 8 8 LYS HZ1 H 1 7.554 0.002 . . . . . . A 8 LYS HZ1 . 30317 1 86 . 1 1 8 8 LYS HZ2 H 1 7.554 0.002 . . . . . . A 8 LYS HZ2 . 30317 1 87 . 1 1 8 8 LYS HZ3 H 1 7.554 0.002 . . . . . . A 8 LYS HZ3 . 30317 1 88 . 1 1 8 8 LYS CA C 13 57.023 0.000 . . . . . . A 8 LYS CA . 30317 1 89 . 1 1 8 8 LYS CB C 13 32.215 0.008 . . . . . . A 8 LYS CB . 30317 1 90 . 1 1 8 8 LYS CG C 13 24.887 0.000 . . . . . . A 8 LYS CG . 30317 1 91 . 1 1 8 8 LYS CD C 13 28.122 0.000 . . . . . . A 8 LYS CD . 30317 1 92 . 1 1 8 8 LYS N N 15 121.775 0.000 . . . . . . A 8 LYS N . 30317 1 93 . 1 1 9 9 CYS H H 1 8.293 0.002 . . . . . . A 9 CYS H . 30317 1 94 . 1 1 9 9 CYS HA H 1 4.894 0.002 . . . . . . A 9 CYS HA . 30317 1 95 . 1 1 9 9 CYS HB2 H 1 3.061 0.000 . . . . . . A 9 CYS HB2 . 30317 1 96 . 1 1 9 9 CYS HB3 H 1 3.061 0.000 . . . . . . A 9 CYS HB3 . 30317 1 97 . 1 1 9 9 CYS N N 15 118.266 0.000 . . . . . . A 9 CYS N . 30317 1 98 . 1 1 10 10 ASN H H 1 9.061 0.002 . . . . . . A 10 ASN H . 30317 1 99 . 1 1 10 10 ASN HA H 1 5.155 0.006 . . . . . . A 10 ASN HA . 30317 1 100 . 1 1 10 10 ASN HB2 H 1 2.765 0.006 . . . . . . A 10 ASN HB2 . 30317 1 101 . 1 1 10 10 ASN HB3 H 1 3.020 0.005 . . . . . . A 10 ASN HB3 . 30317 1 102 . 1 1 10 10 ASN HD21 H 1 7.739 0.001 . . . . . . A 10 ASN HD21 . 30317 1 103 . 1 1 10 10 ASN HD22 H 1 7.108 0.000 . . . . . . A 10 ASN HD22 . 30317 1 104 . 1 1 10 10 ASN CA C 13 48.372 0.000 . . . . . . A 10 ASN CA . 30317 1 105 . 1 1 10 10 ASN CB C 13 40.051 0.044 . . . . . . A 10 ASN CB . 30317 1 106 . 1 1 10 10 ASN N N 15 119.103 0.000 . . . . . . A 10 ASN N . 30317 1 107 . 1 1 11 11 PRO HA H 1 3.854 0.004 . . . . . . A 11 PRO HA . 30317 1 108 . 1 1 11 11 PRO HB2 H 1 2.007 0.005 . . . . . . A 11 PRO HB2 . 30317 1 109 . 1 1 11 11 PRO HB3 H 1 2.106 0.005 . . . . . . A 11 PRO HB3 . 30317 1 110 . 1 1 11 11 PRO HG2 H 1 1.885 0.006 . . . . . . A 11 PRO HG2 . 30317 1 111 . 1 1 11 11 PRO HG3 H 1 1.885 0.006 . . . . . . A 11 PRO HG3 . 30317 1 112 . 1 1 11 11 PRO HD2 H 1 3.858 0.012 . . . . . . A 11 PRO HD2 . 30317 1 113 . 1 1 11 11 PRO HD3 H 1 3.979 0.006 . . . . . . A 11 PRO HD3 . 30317 1 114 . 1 1 11 11 PRO CA C 13 64.766 0.000 . . . . . . A 11 PRO CA . 30317 1 115 . 1 1 11 11 PRO CB C 13 31.856 0.005 . . . . . . A 11 PRO CB . 30317 1 116 . 1 1 11 11 PRO CG C 13 27.747 0.000 . . . . . . A 11 PRO CG . 30317 1 117 . 1 1 11 11 PRO CD C 13 50.648 0.005 . . . . . . A 11 PRO CD . 30317 1 118 . 1 1 12 12 SER H H 1 7.801 0.002 . . . . . . A 12 SER H . 30317 1 119 . 1 1 12 12 SER HA H 1 4.423 0.005 . . . . . . A 12 SER HA . 30317 1 120 . 1 1 12 12 SER HB2 H 1 3.812 0.005 . . . . . . A 12 SER HB2 . 30317 1 121 . 1 1 12 12 SER HB3 H 1 3.921 0.003 . . . . . . A 12 SER HB3 . 30317 1 122 . 1 1 12 12 SER CA C 13 59.122 0.000 . . . . . . A 12 SER CA . 30317 1 123 . 1 1 12 12 SER CB C 13 63.183 0.042 . . . . . . A 12 SER CB . 30317 1 124 . 1 1 12 12 SER N N 15 110.477 0.000 . . . . . . A 12 SER N . 30317 1 125 . 1 1 13 13 ASN H H 1 7.596 0.001 . . . . . . A 13 ASN H . 30317 1 126 . 1 1 13 13 ASN HA H 1 4.642 0.003 . . . . . . A 13 ASN HA . 30317 1 127 . 1 1 13 13 ASN HB2 H 1 2.561 0.003 . . . . . . A 13 ASN HB2 . 30317 1 128 . 1 1 13 13 ASN HB3 H 1 2.665 0.005 . . . . . . A 13 ASN HB3 . 30317 1 129 . 1 1 13 13 ASN HD21 H 1 7.440 0.002 . . . . . . A 13 ASN HD21 . 30317 1 130 . 1 1 13 13 ASN HD22 H 1 6.792 0.001 . . . . . . A 13 ASN HD22 . 30317 1 131 . 1 1 13 13 ASN CA C 13 52.662 0.000 . . . . . . A 13 ASN CA . 30317 1 132 . 1 1 13 13 ASN CB C 13 37.453 0.005 . . . . . . A 13 ASN CB . 30317 1 133 . 1 1 13 13 ASN N N 15 120.982 0.000 . . . . . . A 13 ASN N . 30317 1 134 . 1 1 14 14 ASP H H 1 8.618 0.002 . . . . . . A 14 ASP H . 30317 1 135 . 1 1 14 14 ASP HA H 1 4.152 0.008 . . . . . . A 14 ASP HA . 30317 1 136 . 1 1 14 14 ASP HB2 H 1 2.542 0.003 . . . . . . A 14 ASP HB2 . 30317 1 137 . 1 1 14 14 ASP HB3 H 1 3.025 0.005 . . . . . . A 14 ASP HB3 . 30317 1 138 . 1 1 14 14 ASP CA C 13 54.185 0.000 . . . . . . A 14 ASP CA . 30317 1 139 . 1 1 14 14 ASP CB C 13 41.546 0.025 . . . . . . A 14 ASP CB . 30317 1 140 . 1 1 14 14 ASP N N 15 123.778 0.000 . . . . . . A 14 ASP N . 30317 1 141 . 1 1 15 15 LYS H H 1 7.987 0.002 . . . . . . A 15 LYS H . 30317 1 142 . 1 1 15 15 LYS HA H 1 4.657 0.004 . . . . . . A 15 LYS HA . 30317 1 143 . 1 1 15 15 LYS HB2 H 1 1.611 0.002 . . . . . . A 15 LYS HB2 . 30317 1 144 . 1 1 15 15 LYS HB3 H 1 2.371 0.002 . . . . . . A 15 LYS HB3 . 30317 1 145 . 1 1 15 15 LYS HG2 H 1 1.385 0.003 . . . . . . A 15 LYS HG2 . 30317 1 146 . 1 1 15 15 LYS HG3 H 1 1.385 0.003 . . . . . . A 15 LYS HG3 . 30317 1 147 . 1 1 15 15 LYS HD2 H 1 1.501 0.005 . . . . . . A 15 LYS HD2 . 30317 1 148 . 1 1 15 15 LYS HD3 H 1 1.501 0.005 . . . . . . A 15 LYS HD3 . 30317 1 149 . 1 1 15 15 LYS HE2 H 1 2.950 0.000 . . . . . . A 15 LYS HE2 . 30317 1 150 . 1 1 15 15 LYS HE3 H 1 2.950 0.000 . . . . . . A 15 LYS HE3 . 30317 1 151 . 1 1 15 15 LYS HZ1 H 1 7.486 0.004 . . . . . . A 15 LYS HZ1 . 30317 1 152 . 1 1 15 15 LYS HZ2 H 1 7.486 0.004 . . . . . . A 15 LYS HZ2 . 30317 1 153 . 1 1 15 15 LYS HZ3 H 1 7.486 0.004 . . . . . . A 15 LYS HZ3 . 30317 1 154 . 1 1 15 15 LYS CA C 13 54.297 0.000 . . . . . . A 15 LYS CA . 30317 1 155 . 1 1 15 15 LYS CB C 13 31.198 0.000 . . . . . . A 15 LYS CB . 30317 1 156 . 1 1 15 15 LYS N N 15 127.238 0.000 . . . . . . A 15 LYS N . 30317 1 157 . 1 1 16 16 CYS H H 1 9.202 0.001 . . . . . . A 16 CYS H . 30317 1 158 . 1 1 16 16 CYS HA H 1 4.889 0.006 . . . . . . A 16 CYS HA . 30317 1 159 . 1 1 16 16 CYS HB2 H 1 2.666 0.002 . . . . . . A 16 CYS HB2 . 30317 1 160 . 1 1 16 16 CYS HB3 H 1 2.788 0.000 . . . . . . A 16 CYS HB3 . 30317 1 161 . 1 1 16 16 CYS CA C 13 56.691 0.000 . . . . . . A 16 CYS CA . 30317 1 162 . 1 1 16 16 CYS CB C 13 38.803 0.011 . . . . . . A 16 CYS CB . 30317 1 163 . 1 1 16 16 CYS N N 15 122.223 0.000 . . . . . . A 16 CYS N . 30317 1 164 . 1 1 17 17 CYS H H 1 9.322 0.001 . . . . . . A 17 CYS H . 30317 1 165 . 1 1 17 17 CYS HA H 1 4.370 0.003 . . . . . . A 17 CYS HA . 30317 1 166 . 1 1 17 17 CYS HB2 H 1 2.685 0.008 . . . . . . A 17 CYS HB2 . 30317 1 167 . 1 1 17 17 CYS HB3 H 1 3.123 0.004 . . . . . . A 17 CYS HB3 . 30317 1 168 . 1 1 17 17 CYS CA C 13 52.779 0.000 . . . . . . A 17 CYS CA . 30317 1 169 . 1 1 17 17 CYS CB C 13 41.834 0.000 . . . . . . A 17 CYS CB . 30317 1 170 . 1 1 17 17 CYS N N 15 121.974 0.000 . . . . . . A 17 CYS N . 30317 1 171 . 1 1 18 18 ARG H H 1 8.734 0.003 . . . . . . A 18 ARG H . 30317 1 172 . 1 1 18 18 ARG HA H 1 4.340 0.007 . . . . . . A 18 ARG HA . 30317 1 173 . 1 1 18 18 ARG HB2 H 1 1.964 0.004 . . . . . . A 18 ARG HB2 . 30317 1 174 . 1 1 18 18 ARG HB3 H 1 1.964 0.004 . . . . . . A 18 ARG HB3 . 30317 1 175 . 1 1 18 18 ARG HG2 H 1 1.775 0.018 . . . . . . A 18 ARG HG2 . 30317 1 176 . 1 1 18 18 ARG HG3 H 1 1.779 0.019 . . . . . . A 18 ARG HG3 . 30317 1 177 . 1 1 18 18 ARG HD2 H 1 3.112 0.006 . . . . . . A 18 ARG HD2 . 30317 1 178 . 1 1 18 18 ARG HD3 H 1 3.300 0.003 . . . . . . A 18 ARG HD3 . 30317 1 179 . 1 1 18 18 ARG HE H 1 7.149 0.004 . . . . . . A 18 ARG HE . 30317 1 180 . 1 1 18 18 ARG CB C 13 32.201 0.000 . . . . . . A 18 ARG CB . 30317 1 181 . 1 1 18 18 ARG CG C 13 27.299 0.000 . . . . . . A 18 ARG CG . 30317 1 182 . 1 1 18 18 ARG CD C 13 42.546 0.007 . . . . . . A 18 ARG CD . 30317 1 183 . 1 1 18 18 ARG N N 15 125.425 0.000 . . . . . . A 18 ARG N . 30317 1 184 . 1 1 19 19 PRO HA H 1 4.533 0.005 . . . . . . A 19 PRO HA . 30317 1 185 . 1 1 19 19 PRO HB2 H 1 2.221 0.004 . . . . . . A 19 PRO HB2 . 30317 1 186 . 1 1 19 19 PRO HB3 H 1 2.329 0.007 . . . . . . A 19 PRO HB3 . 30317 1 187 . 1 1 19 19 PRO HG2 H 1 1.730 0.004 . . . . . . A 19 PRO HG2 . 30317 1 188 . 1 1 19 19 PRO HG3 H 1 1.968 0.003 . . . . . . A 19 PRO HG3 . 30317 1 189 . 1 1 19 19 PRO HD2 H 1 3.527 0.011 . . . . . . A 19 PRO HD2 . 30317 1 190 . 1 1 19 19 PRO HD3 H 1 3.535 0.016 . . . . . . A 19 PRO HD3 . 30317 1 191 . 1 1 19 19 PRO CA C 13 63.574 0.000 . . . . . . A 19 PRO CA . 30317 1 192 . 1 1 19 19 PRO CB C 13 35.002 0.016 . . . . . . A 19 PRO CB . 30317 1 193 . 1 1 19 19 PRO CG C 13 23.884 0.043 . . . . . . A 19 PRO CG . 30317 1 194 . 1 1 19 19 PRO CD C 13 50.193 0.009 . . . . . . A 19 PRO CD . 30317 1 195 . 1 1 20 20 ASN H H 1 8.483 0.002 . . . . . . A 20 ASN H . 30317 1 196 . 1 1 20 20 ASN HA H 1 4.798 0.003 . . . . . . A 20 ASN HA . 30317 1 197 . 1 1 20 20 ASN HB2 H 1 2.879 0.002 . . . . . . A 20 ASN HB2 . 30317 1 198 . 1 1 20 20 ASN HB3 H 1 2.951 0.003 . . . . . . A 20 ASN HB3 . 30317 1 199 . 1 1 20 20 ASN HD21 H 1 6.988 0.001 . . . . . . A 20 ASN HD21 . 30317 1 200 . 1 1 20 20 ASN HD22 H 1 6.099 0.002 . . . . . . A 20 ASN HD22 . 30317 1 201 . 1 1 20 20 ASN CA C 13 55.987 0.000 . . . . . . A 20 ASN CA . 30317 1 202 . 1 1 20 20 ASN CB C 13 39.107 0.038 . . . . . . A 20 ASN CB . 30317 1 203 . 1 1 20 20 ASN N N 15 118.023 0.000 . . . . . . A 20 ASN N . 30317 1 204 . 1 1 21 21 LEU H H 1 7.935 0.010 . . . . . . A 21 LEU H . 30317 1 205 . 1 1 21 21 LEU HA H 1 5.421 0.003 . . . . . . A 21 LEU HA . 30317 1 206 . 1 1 21 21 LEU HB2 H 1 0.957 0.006 . . . . . . A 21 LEU HB2 . 30317 1 207 . 1 1 21 21 LEU HB3 H 1 2.296 0.001 . . . . . . A 21 LEU HB3 . 30317 1 208 . 1 1 21 21 LEU HG H 1 0.883 0.005 . . . . . . A 21 LEU HG . 30317 1 209 . 1 1 21 21 LEU HD11 H 1 1.396 0.004 . . . . . . A 21 LEU HD11 . 30317 1 210 . 1 1 21 21 LEU HD12 H 1 1.396 0.004 . . . . . . A 21 LEU HD12 . 30317 1 211 . 1 1 21 21 LEU HD13 H 1 1.396 0.004 . . . . . . A 21 LEU HD13 . 30317 1 212 . 1 1 21 21 LEU HD21 H 1 0.240 0.002 . . . . . . A 21 LEU HD21 . 30317 1 213 . 1 1 21 21 LEU HD22 H 1 0.240 0.002 . . . . . . A 21 LEU HD22 . 30317 1 214 . 1 1 21 21 LEU HD23 H 1 0.240 0.002 . . . . . . A 21 LEU HD23 . 30317 1 215 . 1 1 21 21 LEU CA C 13 53.437 0.000 . . . . . . A 21 LEU CA . 30317 1 216 . 1 1 21 21 LEU CB C 13 45.961 0.020 . . . . . . A 21 LEU CB . 30317 1 217 . 1 1 21 21 LEU CG C 13 27.124 0.000 . . . . . . A 21 LEU CG . 30317 1 218 . 1 1 21 21 LEU CD1 C 13 24.296 0.000 . . . . . . A 21 LEU CD1 . 30317 1 219 . 1 1 21 21 LEU CD2 C 13 24.264 0.000 . . . . . . A 21 LEU CD2 . 30317 1 220 . 1 1 21 21 LEU N N 15 118.042 0.000 . . . . . . A 21 LEU N . 30317 1 221 . 1 1 22 22 VAL H H 1 8.963 0.002 . . . . . . A 22 VAL H . 30317 1 222 . 1 1 22 22 VAL HA H 1 4.296 0.002 . . . . . . A 22 VAL HA . 30317 1 223 . 1 1 22 22 VAL HB H 1 1.880 0.006 . . . . . . A 22 VAL HB . 30317 1 224 . 1 1 22 22 VAL HG11 H 1 0.888 0.004 . . . . . . A 22 VAL HG11 . 30317 1 225 . 1 1 22 22 VAL HG12 H 1 0.888 0.004 . . . . . . A 22 VAL HG12 . 30317 1 226 . 1 1 22 22 VAL HG13 H 1 0.888 0.004 . . . . . . A 22 VAL HG13 . 30317 1 227 . 1 1 22 22 VAL HG21 H 1 0.740 0.000 . . . . . . A 22 VAL HG21 . 30317 1 228 . 1 1 22 22 VAL HG22 H 1 0.740 0.000 . . . . . . A 22 VAL HG22 . 30317 1 229 . 1 1 22 22 VAL HG23 H 1 0.740 0.000 . . . . . . A 22 VAL HG23 . 30317 1 230 . 1 1 22 22 VAL CA C 13 60.902 0.000 . . . . . . A 22 VAL CA . 30317 1 231 . 1 1 22 22 VAL CB C 13 32.202 0.000 . . . . . . A 22 VAL CB . 30317 1 232 . 1 1 22 22 VAL CG1 C 13 20.915 0.000 . . . . . . A 22 VAL CG1 . 30317 1 233 . 1 1 22 22 VAL CG2 C 13 19.644 0.000 . . . . . . A 22 VAL CG2 . 30317 1 234 . 1 1 22 22 VAL N N 15 115.781 0.000 . . . . . . A 22 VAL N . 30317 1 235 . 1 1 23 23 CYS H H 1 9.420 0.001 . . . . . . A 23 CYS H . 30317 1 236 . 1 1 23 23 CYS HA H 1 4.576 0.003 . . . . . . A 23 CYS HA . 30317 1 237 . 1 1 23 23 CYS HB2 H 1 2.545 0.001 . . . . . . A 23 CYS HB2 . 30317 1 238 . 1 1 23 23 CYS HB3 H 1 3.184 0.004 . . . . . . A 23 CYS HB3 . 30317 1 239 . 1 1 23 23 CYS CA C 13 55.845 0.000 . . . . . . A 23 CYS CA . 30317 1 240 . 1 1 23 23 CYS CB C 13 37.740 0.046 . . . . . . A 23 CYS CB . 30317 1 241 . 1 1 23 23 CYS N N 15 125.898 0.000 . . . . . . A 23 CYS N . 30317 1 242 . 1 1 24 24 SER H H 1 7.977 0.005 . . . . . . A 24 SER H . 30317 1 243 . 1 1 24 24 SER HA H 1 4.362 0.006 . . . . . . A 24 SER HA . 30317 1 244 . 1 1 24 24 SER HB2 H 1 3.712 0.002 . . . . . . A 24 SER HB2 . 30317 1 245 . 1 1 24 24 SER HB3 H 1 3.910 0.002 . . . . . . A 24 SER HB3 . 30317 1 246 . 1 1 24 24 SER CA C 13 57.352 0.000 . . . . . . A 24 SER CA . 30317 1 247 . 1 1 24 24 SER CB C 13 63.298 0.060 . . . . . . A 24 SER CB . 30317 1 248 . 1 1 24 24 SER N N 15 123.708 0.000 . . . . . . A 24 SER N . 30317 1 249 . 1 1 25 25 ARG H H 1 8.853 0.002 . . . . . . A 25 ARG H . 30317 1 250 . 1 1 25 25 ARG HA H 1 3.777 0.002 . . . . . . A 25 ARG HA . 30317 1 251 . 1 1 25 25 ARG HB2 H 1 1.718 0.001 . . . . . . A 25 ARG HB2 . 30317 1 252 . 1 1 25 25 ARG HB3 H 1 1.816 0.001 . . . . . . A 25 ARG HB3 . 30317 1 253 . 1 1 25 25 ARG HG2 H 1 1.609 0.002 . . . . . . A 25 ARG HG2 . 30317 1 254 . 1 1 25 25 ARG HG3 H 1 1.609 0.002 . . . . . . A 25 ARG HG3 . 30317 1 255 . 1 1 25 25 ARG HD2 H 1 3.197 0.007 . . . . . . A 25 ARG HD2 . 30317 1 256 . 1 1 25 25 ARG HD3 H 1 3.197 0.007 . . . . . . A 25 ARG HD3 . 30317 1 257 . 1 1 25 25 ARG HE H 1 7.268 0.001 . . . . . . A 25 ARG HE . 30317 1 258 . 1 1 25 25 ARG CA C 13 56.890 0.000 . . . . . . A 25 ARG CA . 30317 1 259 . 1 1 25 25 ARG CB C 13 29.635 0.009 . . . . . . A 25 ARG CB . 30317 1 260 . 1 1 25 25 ARG CG C 13 28.104 0.000 . . . . . . A 25 ARG CG . 30317 1 261 . 1 1 25 25 ARG CD C 13 43.045 0.000 . . . . . . A 25 ARG CD . 30317 1 262 . 1 1 25 25 ARG N N 15 130.463 0.000 . . . . . . A 25 ARG N . 30317 1 263 . 1 1 26 26 LYS H H 1 7.787 0.001 . . . . . . A 26 LYS H . 30317 1 264 . 1 1 26 26 LYS HA H 1 4.059 0.002 . . . . . . A 26 LYS HA . 30317 1 265 . 1 1 26 26 LYS HB2 H 1 1.426 0.001 . . . . . . A 26 LYS HB2 . 30317 1 266 . 1 1 26 26 LYS HB3 H 1 1.648 0.005 . . . . . . A 26 LYS HB3 . 30317 1 267 . 1 1 26 26 LYS HG2 H 1 1.177 0.004 . . . . . . A 26 LYS HG2 . 30317 1 268 . 1 1 26 26 LYS HG3 H 1 1.285 0.002 . . . . . . A 26 LYS HG3 . 30317 1 269 . 1 1 26 26 LYS HE2 H 1 2.957 0.000 . . . . . . A 26 LYS HE2 . 30317 1 270 . 1 1 26 26 LYS HE3 H 1 2.957 0.000 . . . . . . A 26 LYS HE3 . 30317 1 271 . 1 1 26 26 LYS HZ1 H 1 7.502 0.001 . . . . . . A 26 LYS HZ1 . 30317 1 272 . 1 1 26 26 LYS HZ2 H 1 7.502 0.001 . . . . . . A 26 LYS HZ2 . 30317 1 273 . 1 1 26 26 LYS HZ3 H 1 7.502 0.001 . . . . . . A 26 LYS HZ3 . 30317 1 274 . 1 1 26 26 LYS CA C 13 57.877 0.000 . . . . . . A 26 LYS CA . 30317 1 275 . 1 1 26 26 LYS CB C 13 33.239 0.022 . . . . . . A 26 LYS CB . 30317 1 276 . 1 1 26 26 LYS CG C 13 24.480 0.022 . . . . . . A 26 LYS CG . 30317 1 277 . 1 1 26 26 LYS N N 15 116.089 0.000 . . . . . . A 26 LYS N . 30317 1 278 . 1 1 27 27 ASP H H 1 7.314 0.002 . . . . . . A 27 ASP H . 30317 1 279 . 1 1 27 27 ASP HA H 1 4.172 0.002 . . . . . . A 27 ASP HA . 30317 1 280 . 1 1 27 27 ASP HB2 H 1 0.572 0.003 . . . . . . A 27 ASP HB2 . 30317 1 281 . 1 1 27 27 ASP HB3 H 1 0.958 0.002 . . . . . . A 27 ASP HB3 . 30317 1 282 . 1 1 27 27 ASP CA C 13 55.200 0.000 . . . . . . A 27 ASP CA . 30317 1 283 . 1 1 27 27 ASP CB C 13 39.143 0.037 . . . . . . A 27 ASP CB . 30317 1 284 . 1 1 27 27 ASP N N 15 113.968 0.000 . . . . . . A 27 ASP N . 30317 1 285 . 1 1 28 28 LYS H H 1 8.074 0.002 . . . . . . A 28 LYS H . 30317 1 286 . 1 1 28 28 LYS HA H 1 3.703 0.002 . . . . . . A 28 LYS HA . 30317 1 287 . 1 1 28 28 LYS HB2 H 1 2.059 0.006 . . . . . . A 28 LYS HB2 . 30317 1 288 . 1 1 28 28 LYS HB3 H 1 2.270 0.002 . . . . . . A 28 LYS HB3 . 30317 1 289 . 1 1 28 28 LYS HG2 H 1 1.153 0.001 . . . . . . A 28 LYS HG2 . 30317 1 290 . 1 1 28 28 LYS HG3 H 1 1.153 0.001 . . . . . . A 28 LYS HG3 . 30317 1 291 . 1 1 28 28 LYS HD2 H 1 1.611 0.001 . . . . . . A 28 LYS HD2 . 30317 1 292 . 1 1 28 28 LYS HD3 H 1 1.674 0.000 . . . . . . A 28 LYS HD3 . 30317 1 293 . 1 1 28 28 LYS HZ1 H 1 7.493 0.003 . . . . . . A 28 LYS HZ1 . 30317 1 294 . 1 1 28 28 LYS HZ2 H 1 7.493 0.003 . . . . . . A 28 LYS HZ2 . 30317 1 295 . 1 1 28 28 LYS HZ3 H 1 7.493 0.003 . . . . . . A 28 LYS HZ3 . 30317 1 296 . 1 1 28 28 LYS CA C 13 57.659 0.000 . . . . . . A 28 LYS CA . 30317 1 297 . 1 1 28 28 LYS CB C 13 27.924 0.000 . . . . . . A 28 LYS CB . 30317 1 298 . 1 1 28 28 LYS CG C 13 25.512 0.000 . . . . . . A 28 LYS CG . 30317 1 299 . 1 1 28 28 LYS CD C 13 29.374 0.022 . . . . . . A 28 LYS CD . 30317 1 300 . 1 1 28 28 LYS N N 15 113.238 0.000 . . . . . . A 28 LYS N . 30317 1 301 . 1 1 29 29 TRP H H 1 6.708 0.001 . . . . . . A 29 TRP H . 30317 1 302 . 1 1 29 29 TRP HA H 1 5.581 0.002 . . . . . . A 29 TRP HA . 30317 1 303 . 1 1 29 29 TRP HB2 H 1 2.605 0.001 . . . . . . A 29 TRP HB2 . 30317 1 304 . 1 1 29 29 TRP HB3 H 1 3.036 0.004 . . . . . . A 29 TRP HB3 . 30317 1 305 . 1 1 29 29 TRP HD1 H 1 6.798 0.003 . . . . . . A 29 TRP HD1 . 30317 1 306 . 1 1 29 29 TRP HE1 H 1 10.158 0.005 . . . . . . A 29 TRP HE1 . 30317 1 307 . 1 1 29 29 TRP HE3 H 1 7.364 0.000 . . . . . . A 29 TRP HE3 . 30317 1 308 . 1 1 29 29 TRP HZ2 H 1 7.291 0.001 . . . . . . A 29 TRP HZ2 . 30317 1 309 . 1 1 29 29 TRP HZ3 H 1 7.080 0.001 . . . . . . A 29 TRP HZ3 . 30317 1 310 . 1 1 29 29 TRP CA C 13 55.846 0.000 . . . . . . A 29 TRP CA . 30317 1 311 . 1 1 29 29 TRP CB C 13 30.824 0.000 . . . . . . A 29 TRP CB . 30317 1 312 . 1 1 29 29 TRP N N 15 110.887 0.000 . . . . . . A 29 TRP N . 30317 1 313 . 1 1 29 29 TRP NE1 N 15 129.614 0.000 . . . . . . A 29 TRP NE1 . 30317 1 314 . 1 1 30 30 CYS H H 1 8.797 0.001 . . . . . . A 30 CYS H . 30317 1 315 . 1 1 30 30 CYS HA H 1 5.029 0.002 . . . . . . A 30 CYS HA . 30317 1 316 . 1 1 30 30 CYS HB2 H 1 2.678 0.002 . . . . . . A 30 CYS HB2 . 30317 1 317 . 1 1 30 30 CYS HB3 H 1 3.581 0.000 . . . . . . A 30 CYS HB3 . 30317 1 318 . 1 1 30 30 CYS CA C 13 54.789 0.000 . . . . . . A 30 CYS CA . 30317 1 319 . 1 1 30 30 CYS CB C 13 39.947 0.051 . . . . . . A 30 CYS CB . 30317 1 320 . 1 1 30 30 CYS N N 15 119.443 0.000 . . . . . . A 30 CYS N . 30317 1 321 . 1 1 31 31 LYS H H 1 9.482 0.002 . . . . . . A 31 LYS H . 30317 1 322 . 1 1 31 31 LYS HA H 1 5.145 0.007 . . . . . . A 31 LYS HA . 30317 1 323 . 1 1 31 31 LYS HB2 H 1 1.624 0.003 . . . . . . A 31 LYS HB2 . 30317 1 324 . 1 1 31 31 LYS HB3 H 1 2.076 0.004 . . . . . . A 31 LYS HB3 . 30317 1 325 . 1 1 31 31 LYS HG2 H 1 1.538 0.002 . . . . . . A 31 LYS HG2 . 30317 1 326 . 1 1 31 31 LYS HG3 H 1 1.538 0.002 . . . . . . A 31 LYS HG3 . 30317 1 327 . 1 1 31 31 LYS HD2 H 1 1.776 0.002 . . . . . . A 31 LYS HD2 . 30317 1 328 . 1 1 31 31 LYS HD3 H 1 1.776 0.002 . . . . . . A 31 LYS HD3 . 30317 1 329 . 1 1 31 31 LYS HE2 H 1 2.953 0.000 . . . . . . A 31 LYS HE2 . 30317 1 330 . 1 1 31 31 LYS HE3 H 1 2.953 0.000 . . . . . . A 31 LYS HE3 . 30317 1 331 . 1 1 31 31 LYS HZ1 H 1 7.500 0.003 . . . . . . A 31 LYS HZ1 . 30317 1 332 . 1 1 31 31 LYS HZ2 H 1 7.500 0.003 . . . . . . A 31 LYS HZ2 . 30317 1 333 . 1 1 31 31 LYS HZ3 H 1 7.500 0.003 . . . . . . A 31 LYS HZ3 . 30317 1 334 . 1 1 31 31 LYS CA C 13 54.388 0.000 . . . . . . A 31 LYS CA . 30317 1 335 . 1 1 31 31 LYS CB C 13 29.432 0.022 . . . . . . A 31 LYS CB . 30317 1 336 . 1 1 31 31 LYS CG C 13 24.548 0.000 . . . . . . A 31 LYS CG . 30317 1 337 . 1 1 31 31 LYS CD C 13 27.338 0.000 . . . . . . A 31 LYS CD . 30317 1 338 . 1 1 31 31 LYS N N 15 124.587 0.000 . . . . . . A 31 LYS N . 30317 1 339 . 1 1 32 32 TYR H H 1 8.290 0.009 . . . . . . A 32 TYR H . 30317 1 340 . 1 1 32 32 TYR HA H 1 4.947 0.002 . . . . . . A 32 TYR HA . 30317 1 341 . 1 1 32 32 TYR HB2 H 1 2.785 0.005 . . . . . . A 32 TYR HB2 . 30317 1 342 . 1 1 32 32 TYR HB3 H 1 3.115 0.009 . . . . . . A 32 TYR HB3 . 30317 1 343 . 1 1 32 32 TYR HD1 H 1 6.986 0.001 . . . . . . A 32 TYR HD1 . 30317 1 344 . 1 1 32 32 TYR HD2 H 1 6.986 0.001 . . . . . . A 32 TYR HD2 . 30317 1 345 . 1 1 32 32 TYR HE1 H 1 6.103 0.004 . . . . . . A 32 TYR HE1 . 30317 1 346 . 1 1 32 32 TYR HE2 H 1 6.103 0.004 . . . . . . A 32 TYR HE2 . 30317 1 347 . 1 1 32 32 TYR CA C 13 59.568 0.000 . . . . . . A 32 TYR CA . 30317 1 348 . 1 1 32 32 TYR CB C 13 38.230 0.016 . . . . . . A 32 TYR CB . 30317 1 349 . 1 1 32 32 TYR N N 15 117.994 0.000 . . . . . . A 32 TYR N . 30317 1 350 . 1 1 33 33 GLN H H 1 8.621 0.002 . . . . . . A 33 GLN H . 30317 1 351 . 1 1 33 33 GLN HA H 1 4.315 0.000 . . . . . . A 33 GLN HA . 30317 1 352 . 1 1 33 33 GLN HB2 H 1 1.908 0.004 . . . . . . A 33 GLN HB2 . 30317 1 353 . 1 1 33 33 GLN HB3 H 1 2.040 0.001 . . . . . . A 33 GLN HB3 . 30317 1 354 . 1 1 33 33 GLN HG2 H 1 2.283 0.002 . . . . . . A 33 GLN HG2 . 30317 1 355 . 1 1 33 33 GLN HG3 H 1 2.332 0.003 . . . . . . A 33 GLN HG3 . 30317 1 356 . 1 1 33 33 GLN HE21 H 1 7.406 0.001 . . . . . . A 33 GLN HE21 . 30317 1 357 . 1 1 33 33 GLN HE22 H 1 6.780 0.004 . . . . . . A 33 GLN HE22 . 30317 1 358 . 1 1 33 33 GLN CA C 13 56.375 0.000 . . . . . . A 33 GLN CA . 30317 1 359 . 1 1 33 33 GLN CB C 13 29.478 0.012 . . . . . . A 33 GLN CB . 30317 1 360 . 1 1 33 33 GLN CG C 13 33.332 0.006 . . . . . . A 33 GLN CG . 30317 1 361 . 1 1 33 33 GLN N N 15 123.105 0.000 . . . . . . A 33 GLN N . 30317 1 362 . 1 1 33 33 GLN NE2 N 15 111.344 0.000 . . . . . . A 33 GLN NE2 . 30317 1 363 . 1 1 34 34 ILE H H 1 8.130 0.002 . . . . . . A 34 ILE H . 30317 1 364 . 1 1 34 34 ILE HA H 1 4.300 0.007 . . . . . . A 34 ILE HA . 30317 1 365 . 1 1 34 34 ILE HB H 1 1.923 0.014 . . . . . . A 34 ILE HB . 30317 1 366 . 1 1 34 34 ILE HG12 H 1 1.456 0.009 . . . . . . A 34 ILE HG12 . 30317 1 367 . 1 1 34 34 ILE HG13 H 1 1.218 0.010 . . . . . . A 34 ILE HG13 . 30317 1 368 . 1 1 34 34 ILE HG21 H 1 0.946 0.004 . . . . . . A 34 ILE HG21 . 30317 1 369 . 1 1 34 34 ILE HG22 H 1 0.946 0.004 . . . . . . A 34 ILE HG22 . 30317 1 370 . 1 1 34 34 ILE HG23 H 1 0.946 0.004 . . . . . . A 34 ILE HG23 . 30317 1 371 . 1 1 34 34 ILE HD11 H 1 0.894 0.001 . . . . . . A 34 ILE HD11 . 30317 1 372 . 1 1 34 34 ILE HD12 H 1 0.894 0.001 . . . . . . A 34 ILE HD12 . 30317 1 373 . 1 1 34 34 ILE HD13 H 1 0.894 0.001 . . . . . . A 34 ILE HD13 . 30317 1 374 . 1 1 34 34 ILE CA C 13 59.760 0.000 . . . . . . A 34 ILE CA . 30317 1 375 . 1 1 34 34 ILE CB C 13 39.277 0.000 . . . . . . A 34 ILE CB . 30317 1 376 . 1 1 34 34 ILE CG1 C 13 27.308 0.007 . . . . . . A 34 ILE CG1 . 30317 1 377 . 1 1 34 34 ILE CG2 C 13 17.778 0.000 . . . . . . A 34 ILE CG2 . 30317 1 378 . 1 1 34 34 ILE CD1 C 13 13.300 0.000 . . . . . . A 34 ILE CD1 . 30317 1 379 . 1 1 34 34 ILE N N 15 123.501 0.000 . . . . . . A 34 ILE N . 30317 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30317 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 3.978 5.150 1 T 1.936e+06 0.00e+00 a 0 HD2.11 HA.10 2 3.866 5.150 1 T 2.598e+06 0.00e+00 a 0 HD3.11 HA.10 3 9.061 5.151 1 T 4.713e+05 0.00e+00 a 0 H.10 HA.10 4 3.978 3.865 1 T 6.385e+06 0.00e+00 a 0 HD2.11 HD3.11 5 9.061 2.762 1 T 7.745e+05 0.00e+00 a 0 H.10 HB3.10 6 9.061 4.895 1 T 1.918e+06 0.00e+00 a 0 H.10 HA.9 7 10.169 7.164 1 T 1.829e+06 0.00e+00 a 0 HE1.7 HD1.7 8 7.162 3.362 1 T 5.409e+05 0.00e+00 a 0 HD1.7 HB2.7 9 7.160 3.249 1 T 4.501e+05 0.00e+00 a 0 HD1.7 HB3.7 10 8.366 3.356 1 T 2.238e+06 0.00e+00 a 0 H.7 HB2.7 11 8.366 3.242 1 T 1.234e+06 0.00e+00 a 0 H.7 HB3.7 12 8.325 4.330 1 T 4.181e+06 0.00e+00 a 0 H.8 HA.7 13 8.327 4.723 1 T 9.061e+05 0.00e+00 a 0 H.8 HA.8 14 8.326 3.353 1 T 2.473e+05 0.00e+00 a 0 H.8 HB2.7 15 8.326 3.250 1 T 8.421e+05 0.00e+00 a 0 H.8 HB3.7 16 8.323 1.942 1 T 1.215e+06 0.00e+00 a 0 H.8 HB2.8 17 8.325 1.854 1 T 2.120e+06 0.00e+00 a 0 H.8 HB3.8 18 8.324 1.712 1 T 7.095e+05 0.00e+00 a 0 H.8 - 20 8.324 1.597 1 T 5.387e+05 0.00e+00 a 0 H.8 HG2.8 23 8.364 4.327 1 T 1.101e+06 0.00e+00 a 0 H.7 HA.7 24 8.569 3.140 1 T 2.866e+05 0.00e+00 a 0 H.2 HB3.2 25 8.570 3.285 1 T 6.003e+05 0.00e+00 a 0 H.2 HB2.2 26 8.570 4.883 1 T 7.896e+05 0.00e+00 a 0 H.2 HA.2 27 8.499 3.281 1 T 6.892e+05 0.00e+00 a 0 H.3 HB2.2 28 8.499 3.137 1 T 1.635e+06 0.00e+00 a 0 H.3 HB3.2 29 8.499 4.883 1 T 3.716e+06 0.00e+00 a 0 H.3 HA.2 30 8.500 3.935 1 T 8.213e+05 0.00e+00 a 0 H.3 HA.3 31 8.495 1.732 1 T 1.675e+06 0.00e+00 a 0 H.3 HB2.3 32 8.499 1.532 1 T 2.156e+06 0.00e+00 a 0 H.3 HG.3 33 8.499 1.077 1 T 4.064e+05 0.00e+00 a 0 H.3 QD1.3 34 8.498 0.892 1 T 5.571e+05 0.00e+00 a 0 H.3 QD2.3 35 2.113 3.980 1 T 9.710e+05 0.00e+00 a 0 HB2.11 HD2.11 36 2.092 3.833 1 T 1.768e+06 0.00e+00 a 0 - - 37 2.007 3.980 1 T 4.379e+05 0.00e+00 a 0 - - 38 1.881 3.979 1 T 4.004e+05 0.00e+00 a 0 HG3.11 HD2.11 39 1.883 3.854 1 T 8.198e+05 0.00e+00 a 0 HG3.11 HD3.11 40 2.001 2.110 1 T 5.397e+06 0.00e+00 a 0 HB3.11 HB2.11 41 1.883 2.107 1 T 3.430e+06 0.00e+00 a 0 HG3.11 HB2.11 42 3.860 1.891 1 T 8.364e+05 0.00e+00 a 0 HA.11 HG2.11 43 3.851 2.006 1 T 4.929e+05 0.00e+00 a 0 HA.11 HB3.11 44 3.854 2.107 1 T 1.487e+06 0.00e+00 a 0 HA.11 HB2.11 45 3.980 2.099 1 T 8.947e+05 0.00e+00 a 0 HD2.11 HB2.11 46 3.972 2.006 1 T 2.508e+05 0.00e+00 a 0 HD2.11 HB3.11 47 3.983 1.880 1 T 5.210e+05 0.00e+00 a 0 HD2.11 HG2.11 48 7.802 4.421 1 T 6.879e+05 0.00e+00 a 0 H.12 HA.12 49 7.800 3.923 1 T 1.003e+06 0.00e+00 a 0 H.12 HB2.12 50 7.799 3.811 1 T 1.639e+06 0.00e+00 a 0 H.12 HB3.12 51 7.799 2.108 1 T 3.253e+05 0.00e+00 a 0 H.12 HB2.11 52 7.801 2.004 1 T 4.304e+05 0.00e+00 a 0 - - 53 7.595 4.421 1 T 3.948e+05 0.00e+00 a 0 H.13 HA.12 54 7.595 4.641 1 T 8.694e+05 0.00e+00 a 0 H.13 HA.13 55 7.596 2.664 1 T 6.577e+05 0.00e+00 a 0 H.13 HB2.13 56 7.596 2.559 1 T 6.497e+05 0.00e+00 a 0 H.13 HB3.13 57 8.617 4.641 1 T 3.082e+06 0.00e+00 a 0 H.14 HA.13 58 9.202 4.881 1 T 8.346e+05 0.00e+00 a 0 H.16 HA.16 59 9.202 4.661 1 T 6.884e+05 0.00e+00 a 0 H.16 HA.15 60 9.322 4.881 1 T 4.032e+06 0.00e+00 a 0 H.17 HA.16 61 9.322 4.369 1 T 1.125e+06 0.00e+00 a 0 H.17 HA.17 62 7.984 4.658 1 T 6.964e+05 0.00e+00 a 0 H.15 HA.15 63 7.987 4.148 1 T 3.045e+06 0.00e+00 a 0 H.15 HA.14 64 8.618 4.148 1 T 8.276e+05 0.00e+00 a 0 H.14 HA.14 65 4.341 4.535 1 T 4.542e+05 0.00e+00 a 0 HA.18 HA.19 67 8.736 4.341 1 T 3.725e+06 0.00e+00 a 0 H.18 HA.18 68 2.322 4.533 1 T 1.338e+06 0.00e+00 a 0 HB2.19 HA.19 69 2.220 4.532 1 T 1.531e+06 0.00e+00 a 0 HB3.19 HA.19 70 3.548 4.533 1 T 1.740e+05 0.00e+00 a 0 HD2.19 HA.19 71 3.515 4.531 1 T 1.506e+05 0.00e+00 a 0 HD3.19 HA.19 72 2.326 3.522 1 T 4.218e+05 0.00e+00 a 0 HB2.19 HD2.19 73 2.220 3.520 1 T 4.379e+05 0.00e+00 a 0 HB3.19 HD2.19 74 1.968 3.529 1 T 1.599e+06 0.00e+00 a 0 HG2.19 HD2.19 75 1.724 3.546 1 T 9.890e+05 0.00e+00 a 0 HG3.19 HD3.19 76 1.962 4.533 1 T 1.964e+06 0.00e+00 a 0 HG2.19 HA.19 77 2.219 2.331 1 T 6.821e+06 0.00e+00 a 0 HB3.19 HB2.19 78 1.969 2.327 1 T 4.689e+05 0.00e+00 a 0 HG2.19 HB2.19 81 3.514 1.720 1 T 9.060e+05 0.00e+00 a 0 - - 82 8.482 2.216 1 T 1.711e+05 0.00e+00 a 0 H.20 HB3.19 83 8.485 2.319 1 T 2.269e+05 0.00e+00 a 0 H.20 HB2.19 84 8.482 2.947 1 T 5.758e+05 0.00e+00 a 0 H.20 HB2.20 85 8.482 2.877 1 T 1.226e+06 0.00e+00 a 0 H.20 HB3.20 86 8.485 4.799 1 T 2.456e+05 0.00e+00 a 0 H.20 HA.20 87 7.933 2.948 1 T 2.053e+05 0.00e+00 a 0 H.21 HB2.20 88 7.934 2.877 1 T 3.313e+05 0.00e+00 a 0 H.21 HB3.20 89 7.923 5.419 1 T 5.375e+05 0.00e+00 a 0 H.21 HA.21 90 8.963 5.419 1 T 3.245e+06 0.00e+00 a 0 H.22 HA.21 91 8.967 4.295 1 T 8.138e+05 0.00e+00 a 0 H.22 HA.22 92 8.964 1.878 1 T 4.894e+05 0.00e+00 a 0 H.22 HB.22 93 8.963 0.740 1 T 1.258e+06 0.00e+00 a 0 H.22 QG2.22 94 7.931 0.956 1 T 4.110e+05 0.00e+00 a 0 H.21 HB3.21 95 7.933 0.884 1 T 3.209e+05 0.00e+00 a 0 H.21 HG.21 96 7.933 1.397 1 T 9.260e+05 0.00e+00 a 0 H.21 QD1.21 97 7.933 2.296 1 T 1.260e+06 0.00e+00 a 0 H.21 HB2.21 98 8.963 2.295 1 T 5.280e+05 0.00e+00 a 0 H.22 HB2.21 99 8.963 0.239 1 T 4.560e+05 0.00e+00 a 0 H.22 QD2.21 100 7.930 0.240 1 T 2.241e+05 0.00e+00 a 0 H.21 QD2.21 101 9.420 4.293 1 T 3.414e+06 0.00e+00 a 0 H.23 HA.22 102 9.419 4.581 1 T 6.445e+05 0.00e+00 a 0 H.23 HA.23 103 9.420 3.182 1 T 1.709e+06 0.00e+00 a 0 H.23 HB2.23 104 9.420 2.545 1 T 1.572e+06 0.00e+00 a 0 H.23 HB3.23 105 7.972 4.358 1 T 9.816e+05 0.00e+00 a 0 H.24 HA.24 106 7.974 3.909 1 T 1.627e+06 0.00e+00 a 0 H.24 HB2.24 107 7.973 3.712 1 T 2.254e+06 0.00e+00 a 0 H.24 HB3.24 108 7.973 4.581 1 T 3.593e+06 0.00e+00 a 0 H.24 HA.23 109 7.315 4.174 1 T 7.365e+05 0.00e+00 a 0 - - 110 7.314 4.058 1 T 2.860e+05 0.00e+00 a 0 H.27 HA.26 111 7.785 4.059 1 T 8.409e+05 0.00e+00 a 0 H.26 HA.26 112 10.154 6.798 1 T 2.159e+06 0.00e+00 a 0 HE1.29 HD1.29 113 6.705 5.581 1 T 7.542e+05 0.00e+00 a 0 H.29 HA.29 114 6.707 3.038 1 T 2.860e+05 0.00e+00 a 0 H.29 HB2.29 115 6.706 2.605 1 T 1.859e+05 0.00e+00 a 0 H.29 HB3.29 116 6.790 2.653 1 T 4.437e+05 0.00e+00 a 0 HD22.13 HB2.13 117 6.798 2.603 1 T 6.949e+05 0.00e+00 a 0 HD1.29 HB3.29 118 6.798 3.035 1 T 3.857e+05 0.00e+00 a 0 HD1.29 HB2.29 119 6.708 3.708 1 T 2.868e+06 0.00e+00 a 0 H.29 HB3.24 120 8.074 3.704 1 T 3.978e+06 0.00e+00 a 0 H.28 HA.28 121 8.074 4.175 1 T 3.179e+05 0.00e+00 a 0 H.28 HA.27 122 8.797 5.027 1 T 7.933e+05 0.00e+00 a 0 H.30 HA.30 123 8.796 5.580 1 T 3.034e+06 0.00e+00 a 0 - HA.29 124 9.481 5.027 1 T 3.698e+06 0.00e+00 a 0 H.31 HA.30 125 9.477 5.142 1 T 6.282e+05 0.00e+00 a 0 H.31 HA.31 126 9.481 2.074 1 T 1.070e+06 0.00e+00 a 0 H.31 HB2.31 127 9.481 1.625 1 T 6.804e+05 0.00e+00 a 0 H.31 HB3.31 128 9.481 1.537 1 T 4.291e+05 0.00e+00 a 0 H.31 HG2.31 130 8.289 2.793 1 T 3.964e+06 0.00e+00 a 0 H.32 HB3.32 132 8.622 2.787 1 T 2.652e+05 0.00e+00 a 0 H.33 - 133 8.620 3.108 1 T 7.109e+05 0.00e+00 a 0 - - 134 8.620 4.315 1 T 9.318e+05 0.00e+00 a 0 H.33 HA.33 136 8.855 0.882 1 T 4.526e+05 0.00e+00 a 0 H.6 HB3.6 137 8.856 -0.281 1 T 6.249e+05 0.00e+00 a 0 H.6 QD1.6 138 8.856 -0.528 1 T 3.650e+05 0.00e+00 a 0 H.6 QD2.6 139 8.852 3.776 1 T 9.810e+05 0.00e+00 a 0 H.25 HA.25 140 8.620 1.906 1 T 1.043e+06 0.00e+00 a 0 H.33 HB3.33 141 8.620 2.039 1 T 9.002e+05 0.00e+00 a 0 H.33 HB2.33 143 8.617 2.544 1 T 2.302e+06 0.00e+00 a 0 H.14 HB3.14 144 8.617 3.027 1 T 2.631e+06 0.00e+00 a 0 H.14 HB2.14 145 8.852 1.816 1 T 2.768e+06 0.00e+00 a 0 H.25 HB2.25 146 8.852 1.719 1 T 6.334e+05 0.00e+00 a 0 H.25 HB3.25 147 8.853 1.605 1 T 4.727e+05 0.00e+00 a 0 H.25 HG2.25 148 8.855 3.220 1 T 3.271e+06 0.00e+00 a 0 H.6 HA.6 149 7.985 1.611 1 T 1.507e+06 0.00e+00 a 0 H.15 HB3.15 150 7.985 1.502 1 T 4.359e+05 0.00e+00 a 0 H.15 HD2.15 151 7.987 1.383 1 T 4.282e+05 0.00e+00 a 0 H.15 HG2.15 152 7.987 2.371 1 T 4.880e+05 0.00e+00 a 0 H.15 HB2.15 153 7.310 0.572 1 T 5.316e+05 0.00e+00 a 0 H.27 HB3.27 154 7.314 0.958 1 T 1.253e+06 0.00e+00 a 0 H.27 HB2.27 155 7.787 1.177 1 T 1.628e+05 0.00e+00 a 0 H.26 HG3.26 156 7.785 1.284 1 T 1.811e+05 0.00e+00 a 0 H.26 HG2.26 157 7.787 1.426 1 T 1.414e+06 0.00e+00 a 0 H.26 HB3.26 158 7.787 1.649 1 T 1.576e+06 0.00e+00 a 0 H.26 HB2.26 159 8.129 3.108 1 T 2.477e+05 0.00e+00 a 0 H.34 HB2.32 160 8.130 4.315 1 T 1.911e+06 0.00e+00 a 0 - - 161 8.732 3.124 1 T 9.796e+05 0.00e+00 a 0 H.18 HD3.18 162 8.732 3.295 1 T 3.389e+05 0.00e+00 a 0 H.18 HD2.18 164 2.682 4.368 1 T 5.846e+05 0.00e+00 a 0 HB3.17 HA.17 165 8.732 2.687 1 T 2.153e+05 0.00e+00 a 0 - - 166 7.163 4.331 1 T 6.358e+05 0.00e+00 a 0 HD1.7 HA.7 167 7.788 4.357 1 T 2.958e+05 0.00e+00 a 0 H.26 - 168 7.738 3.015 1 T 7.982e+05 0.00e+00 a 0 HD21.10 HB2.10 169 7.738 2.762 1 T 1.106e+06 0.00e+00 a 0 HD21.10 HB3.10 170 7.107 3.021 1 T 3.790e+05 0.00e+00 a 0 HD22.10 HB2.10 171 7.108 2.760 1 T 4.122e+05 0.00e+00 a 0 HD22.10 HB3.10 172 7.738 7.108 1 T 1.283e+07 0.00e+00 a 0 HD21.10 HD22.10 173 7.596 3.818 1 T 4.831e+05 0.00e+00 a 0 H.13 HB3.12 174 7.595 3.917 1 T 1.792e+05 0.00e+00 a 0 H.13 HB2.12 177 7.440 6.794 1 T 1.650e+07 0.00e+00 a 0 HD21.13 HD22.13 178 7.441 2.665 1 T 5.646e+05 0.00e+00 a 0 HD21.13 HB2.13 179 7.441 2.563 1 T 3.884e+05 0.00e+00 a 0 HD21.13 HB3.13 180 6.791 2.564 1 T 3.736e+05 0.00e+00 a 0 HD22.13 HB3.13 181 7.988 2.544 1 T 3.551e+05 0.00e+00 a 0 H.24 HB3.23 182 7.988 3.026 1 T 3.072e+05 0.00e+00 a 0 H.15 HB2.10 183 7.442 1.608 1 T 2.187e+05 0.00e+00 a 0 QE.5 HB2.6 184 9.202 1.612 1 T 2.434e+05 0.00e+00 a 0 H.16 HB3.15 185 9.202 1.075 1 T 2.538e+05 0.00e+00 a 0 H.16 - 186 9.202 2.372 1 T 1.291e+05 0.00e+00 a 0 H.16 HB2.15 187 9.203 4.148 1 T 3.621e+05 0.00e+00 a 0 - - 188 9.202 2.663 1 T 2.260e+06 0.00e+00 a 0 H.16 HB3.16 189 9.325 2.665 1 T 2.089e+06 0.00e+00 a 0 H.17 HB3.16 191 2.788 4.895 1 T 4.388e+05 0.00e+00 a 0 HB2.16 HA.16 192 2.668 4.895 1 T 1.312e+06 0.00e+00 a 0 HB3.16 HA.16 193 9.322 3.127 1 T 1.230e+06 0.00e+00 a 0 H.17 HB2.17 194 8.732 1.962 1 T 1.064e+06 0.00e+00 a 0 H.18 HB2.18 195 8.732 1.798 1 T 1.989e+06 0.00e+00 a 0 H.18 HG2.18 197 6.990 2.955 1 T 6.529e+05 0.00e+00 a 0 HD21.20 HB2.20 198 6.988 2.880 1 T 2.504e+05 0.00e+00 a 0 HD21.20 HB3.20 199 6.100 2.955 1 T 3.970e+05 0.00e+00 a 0 HD22.20 HB2.20 200 6.098 2.885 1 T 1.868e+05 0.00e+00 a 0 HD22.20 HB3.20 201 6.988 6.098 1 T 2.714e+06 0.00e+00 a 0 HD21.20 HD22.20 202 8.962 1.393 1 T 1.143e+05 0.00e+00 a 0 H.22 QD1.21 203 8.962 0.957 1 T 1.218e+06 0.00e+00 a 0 H.22 HB3.21 204 8.961 0.884 1 T 5.179e+05 0.00e+00 a 0 H.22 QG1.22 205 9.420 0.891 1 T 1.530e+06 0.00e+00 a 0 H.23 QG1.22 206 9.419 0.740 1 T 2.557e+05 0.00e+00 a 0 H.23 QG2.22 207 9.420 1.875 1 T 4.890e+05 0.00e+00 a 0 H.23 HB.22 208 7.975 3.183 1 T 2.964e+05 0.00e+00 a 0 - HB2.23 209 7.148 3.108 1 T 9.913e+05 0.00e+00 a 0 HE.18 HD3.18 210 7.146 3.302 1 T 4.474e+05 0.00e+00 a 0 HE.18 HD2.18 211 7.148 1.968 1 T 3.923e+05 0.00e+00 a 0 HE.18 HB3.18 212 7.155 1.761 1 T 5.404e+05 0.00e+00 a 0 HE.18 HG2.18 214 7.314 3.710 1 T 7.728e+05 0.00e+00 a 0 H.27 HB3.24 215 7.313 3.911 1 T 2.591e+05 0.00e+00 a 0 H.27 HB2.24 216 7.314 1.648 1 T 5.126e+05 0.00e+00 a 0 H.27 HB2.26 217 7.314 1.425 1 T 1.034e+06 0.00e+00 a 0 H.27 HB3.26 218 7.314 1.164 1 T 2.286e+05 0.00e+00 a 0 H.27 HG3.26 219 8.074 2.270 1 T 2.875e+05 0.00e+00 a 0 H.28 HB2.28 220 8.073 2.059 1 T 2.812e+05 0.00e+00 a 0 H.28 HB3.28 221 8.074 1.153 1 T 1.211e+06 0.00e+00 a 0 H.28 HG3.28 222 8.073 0.959 1 T 3.255e+05 0.00e+00 a 0 H.28 HB2.27 223 8.074 0.571 1 T 1.547e+05 0.00e+00 a 0 H.28 HB3.27 225 6.708 2.062 1 T 1.365e+05 0.00e+00 a 0 H.29 HB3.28 226 6.709 2.272 1 T 1.171e+05 0.00e+00 a 0 H.29 HB2.28 227 6.709 1.155 1 T 1.244e+05 0.00e+00 a 0 - - 228 6.708 0.571 1 T 2.202e+05 0.00e+00 a 0 H.29 HB3.27 229 6.708 0.959 1 T 4.350e+05 0.00e+00 a 0 H.29 HB2.27 230 6.708 3.908 1 T 5.098e+05 0.00e+00 a 0 - - 231 7.364 3.035 1 T 1.694e+06 0.00e+00 a 0 HE3.29 HB2.29 232 7.364 2.606 1 T 6.077e+05 0.00e+00 a 0 HE3.29 HB3.29 233 10.154 7.293 1 T 8.895e+05 0.00e+00 a 0 HE1.29 HZ2.29 235 7.364 7.292 1 T -1.467e+06 0.00e+00 a 0 - - 237 7.364 7.079 1 T 3.103e+06 0.00e+00 a 0 HE3.29 HZ3.29 238 7.290 7.081 1 T 3.503e+06 0.00e+00 a 0 HZ2.29 HZ3.29 239 6.799 3.917 1 T 1.727e+05 0.00e+00 a 0 - - 240 6.798 3.711 1 T 1.611e+05 0.00e+00 a 0 - - 241 6.798 3.220 1 T 1.125e+06 0.00e+00 a 0 - - 242 9.482 4.580 1 T 3.995e+05 0.00e+00 a 0 - - 243 8.797 3.042 1 T 8.639e+05 0.00e+00 a 0 H.30 HB2.29 244 8.796 2.606 1 T 1.665e+06 0.00e+00 a 0 - HB3.29 245 8.796 3.581 1 T 1.549e+06 0.00e+00 a 0 H.30 HB2.30 246 8.795 3.224 1 T 3.165e+05 0.00e+00 a 0 H.30 HB3.7 247 8.797 3.354 1 T 1.192e+05 0.00e+00 a 0 H.30 HB2.7 248 9.481 3.583 1 T 1.876e+05 0.00e+00 a 0 H.31 - 249 9.481 2.677 1 T 5.173e+05 0.00e+00 a 0 H.31 - 250 9.482 1.777 1 T 9.806e+04 0.00e+00 a 0 H.31 HD2.31 251 10.154 2.074 1 T 3.636e+05 0.00e+00 a 0 HE1.29 HB2.31 252 10.154 1.771 1 T 1.501e+05 0.00e+00 a 0 HE1.29 HD2.31 253 10.154 1.623 1 T 4.070e+05 0.00e+00 a 0 HE1.29 HB3.31 254 10.155 1.542 1 T 1.841e+05 0.00e+00 a 0 HE1.29 HG3.31 255 8.286 2.074 1 T 2.320e+06 0.00e+00 a 0 H.32 HB2.31 256 8.284 1.778 1 T 1.597e+05 0.00e+00 a 0 H.32 HD3.31 257 8.276 1.622 1 T 2.249e+05 0.00e+00 a 0 H.32 HB3.31 258 8.274 1.535 1 T 1.866e+05 0.00e+00 a 0 H.32 HG3.31 259 8.293 5.140 1 T 2.154e+06 0.00e+00 a 0 H.32 HA.31 260 8.295 0.887 1 T 1.200e+06 0.00e+00 a 0 - - 261 6.107 6.985 1 T 3.402e+06 0.00e+00 a 0 QE.32 QD.32 262 6.987 3.108 1 T 1.401e+06 0.00e+00 a 0 QD.32 HB2.32 263 6.986 2.782 1 T 1.527e+06 0.00e+00 a 0 QD.32 HB3.32 264 6.105 3.106 1 T 9.998e+04 0.00e+00 a 0 QE.32 HB2.32 265 6.106 2.779 1 T 1.609e+05 0.00e+00 a 0 QE.32 HB3.5 266 8.624 2.675 1 T 9.559e+04 0.00e+00 a 0 H.14 HB2.13 267 8.621 2.334 1 T 2.741e+05 0.00e+00 a 0 H.33 HG2.33 268 8.624 2.284 1 T 3.421e+05 0.00e+00 a 0 H.33 HG3.33 269 8.367 3.939 1 T 3.950e+05 0.00e+00 a 0 H.7 - 272 3.087 3.945 1 T 2.066e+06 0.00e+00 a 0 - - 273 2.786 3.943 1 T 1.823e+05 0.00e+00 a 0 - - 276 8.297 3.126 1 T 1.355e+06 0.00e+00 a 0 H.32 HB2.32 278 3.287 4.906 1 T 1.094e+06 0.00e+00 a 0 - - 279 3.123 4.908 1 T 1.396e+06 0.00e+00 a 0 - - 280 10.206 7.246 1 T 6.759e+04 0.00e+00 a 0 - - 281 10.169 7.556 1 T 5.203e+05 0.00e+00 a 0 HE1.7 HZ2.7 282 7.805 7.556 1 T 8.401e+05 0.00e+00 a 0 HE3.7 HZ2.7 283 7.805 3.355 1 T 4.700e+05 0.00e+00 a 0 - HB2.7 284 7.803 3.253 1 T 1.082e+06 0.00e+00 a 0 - HB3.7 285 7.803 7.313 1 T 8.367e+05 0.00e+00 a 0 HE3.7 HH2.7 286 7.807 7.228 1 T 1.298e+06 0.00e+00 a 0 - - 287 7.555 7.231 1 T 1.911e+05 0.00e+00 a 0 - - 288 7.803 7.167 1 T 2.001e+05 0.00e+00 a 0 - HD1.7 289 7.555 7.169 1 T 2.576e+04 0.00e+00 a 0 - - 290 7.308 7.167 1 T -6.691e+05 0.00e+00 a 0 - - 291 7.558 7.315 1 T 1.366e+06 0.00e+00 a 0 HZ2.7 HH2.7 292 7.313 7.222 1 T 1.672e+06 0.00e+00 a 0 - - 293 8.499 1.482 1 T 1.012e+06 0.00e+00 a 0 H.3 HB3.3 294 8.129 1.909 1 T 6.591e+05 0.00e+00 a 0 H.34 HB.34 295 8.129 1.449 1 T 1.314e+05 0.00e+00 a 0 H.34 HG12.34 296 8.129 1.210 1 T 1.532e+05 0.00e+00 a 0 H.34 HG13.34 299 8.569 2.903 1 T 4.139e+05 0.00e+00 a 0 H.2 HB2.1 300 8.570 2.761 1 T 4.126e+05 0.00e+00 a 0 H.2 HB3.1 301 7.440 7.058 1 T 4.140e+06 0.00e+00 a 0 QE.5 QD.5 302 7.439 2.981 1 T 1.537e+05 0.00e+00 a 0 QE.5 HB2.5 303 7.440 2.792 1 T 2.685e+05 0.00e+00 a 0 QE.5 HB3.32 304 7.057 2.982 1 T 2.053e+06 0.00e+00 a 0 QD.5 HB2.5 305 7.058 2.803 1 T 2.889e+06 0.00e+00 a 0 QD.5 HB3.5 307 8.856 2.985 1 T 2.571e+05 0.00e+00 a 0 H.6 HB2.5 308 8.856 2.804 1 T 1.570e+05 0.00e+00 a 0 H.6 HB3.5 309 7.440 3.940 1 T 1.672e+05 0.00e+00 a 0 - - 310 7.058 3.941 1 T 2.847e+06 0.00e+00 a 0 - - 311 7.141 6.597 1 T 1.046e+06 0.00e+00 a 0 - - 312 6.597 3.295 1 T 1.441e+05 0.00e+00 a 0 - - 313 6.595 3.131 1 T 7.091e+04 0.00e+00 a 0 - - 314 7.935 3.301 1 T 1.275e+05 0.00e+00 a 0 - - 315 7.934 3.116 1 T 1.679e+05 0.00e+00 a 0 H.21 HB2.17 316 8.134 2.333 1 T 1.334e+05 0.00e+00 a 0 H.34 HG2.33 317 8.134 2.284 1 T 1.279e+05 0.00e+00 a 0 H.34 HG3.33 320 7.406 2.331 1 T 1.861e+05 0.00e+00 a 0 HE21.33 HG2.33 321 7.406 2.284 1 T 1.961e+05 0.00e+00 a 0 HE21.33 HG3.33 322 6.780 2.325 1 T 8.546e+04 0.00e+00 a 0 HE22.33 HG2.33 323 6.775 2.278 1 T 9.821e+04 0.00e+00 a 0 HE22.33 HG3.33 324 7.404 1.903 1 T 8.401e+04 0.00e+00 a 0 HE21.33 HB3.33 325 8.131 0.894 1 T 8.811e+04 0.00e+00 a 0 H.34 QD1.34 326 8.128 0.942 1 T 8.119e+04 0.00e+00 a 0 H.34 QG2.34 327 8.127 4.296 1 T 1.620e+06 0.00e+00 a 0 H.34 HA.34 328 7.404 6.784 1 T 1.398e+07 0.00e+00 a 0 HE21.33 HE22.33 329 9.061 3.974 1 T 6.731e+04 0.00e+00 a 0 H.10 HD2.11 332 7.503 2.953 1 T 2.823e+05 0.00e+00 a 0 QZ.31 HE2.31 333 9.321 3.581 1 T 5.048e+04 0.00e+00 a 0 H.17 - 334 8.744 4.377 1 T 3.055e+06 0.00e+00 a 0 H.18 HA.17 335 8.569 4.337 1 T 2.321e+06 0.00e+00 a 0 H.2 HA.1 336 5.965 3.252 1 T 1.921e+05 0.00e+00 a 0 - - 337 5.965 3.933 1 T 4.845e+06 0.00e+00 a 0 - - 338 5.965 3.088 1 T 2.410e+06 0.00e+00 a 0 - - 339 8.570 3.932 1 T 4.119e+04 0.00e+00 a 0 - - 340 3.778 7.785 1 T 5.294e+05 0.00e+00 a 0 - H.26 341 7.789 1.826 1 T 1.017e+06 0.00e+00 a 0 H.26 - 342 7.785 1.716 1 T 2.275e+05 0.00e+00 a 0 H.26 - 343 8.850 3.710 1 T 1.241e+05 0.00e+00 a 0 - - 344 8.850 3.908 1 T 2.168e+06 0.00e+00 a 0 - - 345 8.857 0.195 1 T 1.436e+05 0.00e+00 a 0 H.6 HG.6 346 7.266 3.192 1 T 9.174e+05 0.00e+00 a 0 HE.25 HD3.25 347 7.268 1.608 1 T 1.456e+05 0.00e+00 a 0 HE.25 HG3.25 348 7.264 3.784 1 T 3.177e+04 0.00e+00 a 0 - - 349 7.267 1.815 1 T 2.561e+05 0.00e+00 a 0 HE.25 HB2.25 350 7.267 1.718 1 T 1.144e+05 0.00e+00 a 0 HE.25 HB3.25 352 5.581 3.037 1 T 1.752e+06 0.00e+00 a 0 HA.29 HB2.29 353 5.581 2.605 1 T 1.684e+06 0.00e+00 a 0 HA.29 HB3.29 354 5.163 2.779 1 T 1.203e+05 0.00e+00 a 0 HA.10 HB3.10 355 5.169 3.029 1 T 6.546e+04 0.00e+00 a 0 HA.10 HB2.10 356 1.727 4.533 1 T 2.108e+05 0.00e+00 a 0 HG3.19 HA.19 357 1.734 2.339 1 T 3.825e+05 0.00e+00 a 0 HG3.19 HB2.19 358 1.732 1.970 1 T 5.096e+06 0.00e+00 a 0 HG3.19 HG2.19 359 3.550 4.347 1 T 1.074e+05 0.00e+00 a 0 HD2.19 HA.18 360 3.516 4.346 1 T 6.203e+04 0.00e+00 a 0 HD2.19 HA.18 361 8.481 4.533 1 T 4.711e+05 0.00e+00 a 0 H.20 HA.19 362 2.948 4.799 1 T 2.217e+05 0.00e+00 a 0 HB2.20 HA.20 363 2.879 4.801 1 T 5.174e+04 0.00e+00 a 0 HB3.20 HA.20 364 2.295 5.418 1 T 6.043e+05 0.00e+00 a 0 HB2.21 HA.21 365 1.400 5.418 1 T 3.632e+05 0.00e+00 a 0 QD1.21 HA.21 366 0.952 5.419 1 T 8.354e+05 0.00e+00 a 0 HB3.21 HA.21 367 0.881 5.419 1 T 3.529e+05 0.00e+00 a 0 HG.21 HA.21 368 5.421 0.240 1 T 8.760e+05 0.00e+00 a 0 HA.21 QD2.21 369 5.422 1.395 1 T 2.607e+05 0.00e+00 a 0 HA.21 QD1.21 370 5.422 2.297 1 T 4.486e+05 0.00e+00 a 0 HA.21 HB2.21 371 0.240 5.419 1 T 1.666e+06 0.00e+00 a 0 QD2.21 HA.21 372 5.419 0.741 1 T 1.120e+05 0.00e+00 a 0 HA.21 QG2.22 373 0.740 5.418 1 T 1.670e+05 0.00e+00 a 0 QG2.22 HA.21 374 1.890 5.418 1 T 8.797e+04 0.00e+00 a 0 HB.22 HA.21 375 2.058 5.422 1 T 7.975e+04 0.00e+00 a 0 - - 376 2.676 5.418 1 T 2.227e+05 0.00e+00 a 0 HB3.30 HA.21 377 8.496 2.678 1 T 1.779e+05 0.00e+00 a 0 - HB3.17 378 2.295 2.678 1 T 1.500e+06 0.00e+00 a 0 HB2.21 HB3.17 379 1.732 2.668 1 T 1.211e+05 0.00e+00 a 0 - - 380 1.405 2.681 1 T 2.843e+05 0.00e+00 a 0 QD1.21 HB3.17 381 0.240 2.678 1 T 7.168e+05 0.00e+00 a 0 - - 382 0.241 2.296 1 T 5.897e+05 0.00e+00 a 0 - - 383 5.422 2.681 1 T 1.478e+05 0.00e+00 a 0 HA.21 HB3.30 385 7.108 2.564 1 T 1.444e+05 0.00e+00 a 0 HD22.10 HB3.13 386 7.057 2.677 1 T 9.304e+04 0.00e+00 a 0 - - 387 7.059 3.223 1 T 1.928e+05 0.00e+00 a 0 - - 388 7.364 3.220 1 T 1.835e+05 0.00e+00 a 0 - - 389 7.441 3.219 1 T 6.354e+04 0.00e+00 a 0 - - 390 7.294 3.078 1 T 7.333e+04 0.00e+00 a 0 - - 391 7.412 3.114 1 T 6.942e+04 0.00e+00 a 0 - - 392 9.062 3.019 1 T 1.482e+06 0.00e+00 a 0 H.10 HB2.10 393 9.061 2.547 1 T 6.158e+04 0.00e+00 a 0 H.10 HB3.14 394 8.963 5.027 1 T 1.975e+05 0.00e+00 a 0 H.22 HA.30 395 8.964 4.924 1 T 2.618e+05 0.00e+00 a 0 - - 396 8.963 5.141 1 T 5.735e+04 0.00e+00 a 0 - - 397 8.963 4.580 1 T 5.264e+04 0.00e+00 a 0 H.22 HA.23 398 4.297 0.740 1 T 2.825e+05 0.00e+00 a 0 HA.22 QG2.22 399 4.298 0.885 1 T 4.515e+05 0.00e+00 a 0 HA.22 QG1.22 400 4.293 1.881 1 T 7.602e+05 0.00e+00 a 0 HA.22 HB.22 401 1.879 4.297 1 T 1.626e+06 0.00e+00 a 0 HB.22 HA.22 402 0.884 4.297 1 T 1.314e+06 0.00e+00 a 0 QG1.22 HA.22 403 0.741 4.295 1 T 9.465e+05 0.00e+00 a 0 QG2.22 HA.22 404 8.964 3.578 1 T 6.349e+04 0.00e+00 a 0 - - 405 8.963 2.675 1 T 4.573e+05 0.00e+00 a 0 - - 406 8.964 2.066 1 T 1.356e+05 0.00e+00 a 0 - - 407 8.963 1.622 1 T 5.988e+04 0.00e+00 a 0 - - 408 8.966 1.537 1 T 7.954e+04 0.00e+00 a 0 - - 409 9.420 2.664 1 T 3.628e+05 0.00e+00 a 0 - - 410 9.419 3.052 1 T 1.285e+05 0.00e+00 a 0 - - 411 9.421 3.831 1 T 1.015e+05 0.00e+00 a 0 - - 412 8.856 7.057 1 T 9.130e+05 0.00e+00 a 0 - - 413 8.856 4.361 1 T 4.292e+06 0.00e+00 a 0 H.25 HA.24 414 8.851 7.976 1 T 1.186e+05 0.00e+00 a 0 H.25 H.24 415 9.061 3.184 1 T 6.197e+04 0.00e+00 a 0 H.10 HB2.23 416 7.802 2.548 1 T 1.095e+05 0.00e+00 a 0 - - 420 3.183 4.572 1 T 8.125e+05 0.00e+00 a 0 HB2.23 HA.23 421 2.545 4.575 1 T 4.301e+05 0.00e+00 a 0 HB3.23 HA.23 422 3.712 4.577 1 T 1.886e+05 0.00e+00 a 0 HB3.24 HA.23 423 3.183 2.546 1 T 5.935e+06 0.00e+00 a 0 HB2.23 HB3.23 424 2.543 3.184 1 T 5.086e+06 0.00e+00 a 0 HB3.23 HB2.23 425 9.417 7.973 1 T 1.221e+05 0.00e+00 a 0 H.23 H.24 426 9.419 8.961 1 T 1.060e+05 0.00e+00 a 0 H.23 H.22 427 8.959 8.288 1 T 7.674e+04 0.00e+00 a 0 - - 428 8.962 8.619 1 T 1.749e+05 0.00e+00 a 0 - - 429 8.963 7.932 1 T 1.459e+05 0.00e+00 a 0 - - 430 9.420 6.595 1 T 2.330e+05 0.00e+00 a 0 - - 431 4.370 3.714 1 T 5.869e+05 0.00e+00 a 0 HA.24 HB3.24 432 4.368 3.909 1 T 5.659e+05 0.00e+00 a 0 HA.24 HB2.24 433 3.906 3.713 1 T 6.260e+06 0.00e+00 a 0 HB2.24 HB3.24 434 3.716 3.908 1 T 5.873e+06 0.00e+00 a 0 HB3.24 HB2.24 435 3.912 4.355 1 T 1.356e+06 0.00e+00 a 0 HB2.24 HA.24 436 3.712 4.358 1 T 8.287e+05 0.00e+00 a 0 HB3.24 HA.24 437 3.776 3.194 1 T 2.314e+05 0.00e+00 a 0 - - 438 3.780 1.820 1 T 2.050e+06 0.00e+00 a 0 - - 439 3.778 1.716 1 T 3.189e+05 0.00e+00 a 0 - - 440 8.074 1.674 1 T 1.378e+05 0.00e+00 a 0 H.28 HD2.28 441 8.080 1.611 1 T 1.294e+05 0.00e+00 a 0 H.28 HD3.28 442 2.270 3.703 1 T 1.135e+06 0.00e+00 a 0 HB2.28 HA.28 443 2.054 3.701 1 T 7.636e+05 0.00e+00 a 0 HB3.28 HA.28 444 1.155 3.703 1 T 1.003e+06 0.00e+00 a 0 HG3.28 HA.28 445 3.128 4.371 1 T 2.589e+06 0.00e+00 a 0 HB2.17 HA.17 446 9.203 4.298 1 T 1.111e+05 0.00e+00 a 0 - - 447 9.203 3.181 1 T 2.082e+05 0.00e+00 a 0 - - 448 9.202 3.060 1 T 2.426e+05 0.00e+00 a 0 - - 449 9.202 2.544 1 T 1.291e+05 0.00e+00 a 0 H.16 HB3.14 450 9.202 1.735 1 T 1.834e+05 0.00e+00 a 0 H.16 - 451 9.202 1.494 1 T 9.941e+04 0.00e+00 a 0 H.16 HD2.15 452 9.203 0.889 1 T 8.734e+04 0.00e+00 a 0 H.16 - 453 7.985 3.060 1 T 4.370e+05 0.00e+00 a 0 H.24 HB3.9 454 9.202 6.597 1 T 3.205e+05 0.00e+00 a 0 - - 455 9.202 7.987 1 T 1.356e+06 0.00e+00 a 0 H.16 H.15 456 9.200 8.495 1 T 1.130e+05 0.00e+00 a 0 - - 457 7.987 1.075 1 T 4.366e+05 0.00e+00 a 0 H.15 - 458 2.368 1.613 1 T 4.660e+06 0.00e+00 a 0 HB2.15 HB3.15 459 2.370 1.503 1 T 3.976e+05 0.00e+00 a 0 HB2.15 HD2.15 460 2.371 1.387 1 T 2.037e+05 0.00e+00 a 0 HB2.15 HG2.15 461 2.366 1.075 1 T 2.630e+05 0.00e+00 a 0 HB2.15 - 462 1.612 2.371 1 T 5.040e+06 0.00e+00 a 0 HB3.15 HB2.15 463 1.504 2.372 1 T 6.518e+05 0.00e+00 a 0 HD2.15 HB2.15 464 1.387 2.374 1 T 5.010e+05 0.00e+00 a 0 HG2.15 HB2.15 465 1.611 1.385 1 T 4.255e+06 0.00e+00 a 0 HB3.15 HG2.15 466 1.504 1.380 1 T 5.063e+06 0.00e+00 a 0 HD2.15 HG2.15 467 2.371 4.661 1 T 8.081e+05 0.00e+00 a 0 HB2.15 HA.15 468 1.610 4.661 1 T 1.076e+06 0.00e+00 a 0 HB3.15 HA.15 469 1.496 4.660 1 T 3.694e+05 0.00e+00 a 0 HD2.15 HA.15 470 1.389 4.662 1 T 3.811e+05 0.00e+00 a 0 HG2.15 HA.15 471 1.075 2.371 1 T 4.558e+05 0.00e+00 a 0 - HB2.15 472 8.616 3.827 1 T 1.027e+05 0.00e+00 a 0 - - 473 8.619 0.893 1 T 1.071e+05 0.00e+00 a 0 H.33 QD1.34 474 8.620 0.740 1 T 1.708e+05 0.00e+00 a 0 - - 475 8.620 0.240 1 T 3.398e+05 0.00e+00 a 0 - - 476 8.288 0.239 1 T 6.342e+05 0.00e+00 a 0 H.5 HG.6 477 3.023 4.150 1 T 3.449e+05 0.00e+00 a 0 HB2.10 HA.14 478 2.538 4.150 1 T 6.766e+05 0.00e+00 a 0 HB3.14 HA.14 479 8.620 5.419 1 T 7.880e+05 0.00e+00 a 0 - - 480 8.619 6.985 1 T 2.209e+05 0.00e+00 a 0 - - 481 8.617 7.595 1 T 6.533e+05 0.00e+00 a 0 H.14 H.13 482 8.616 7.986 1 T 1.453e+05 0.00e+00 a 0 H.14 H.15 483 8.620 8.129 1 T 4.644e+05 0.00e+00 a 0 H.33 H.34 484 8.619 8.280 1 T 1.763e+05 0.00e+00 a 0 H.33 - 485 7.595 4.149 1 T 1.880e+05 0.00e+00 a 0 H.13 HA.14 486 7.596 3.017 1 T 6.133e+05 0.00e+00 a 0 H.13 HB2.14 487 7.581 2.875 1 T 6.776e+05 0.00e+00 a 0 H.4 HA3.4 488 7.595 2.765 1 T 1.712e+05 0.00e+00 a 0 H.13 HB3.10 489 2.668 4.643 1 T 7.254e+05 0.00e+00 a 0 HB2.13 HA.13 490 2.558 4.645 1 T 1.104e+06 0.00e+00 a 0 HB3.13 HA.13 491 2.666 2.559 1 T 1.129e+07 0.00e+00 a 0 HB2.13 HB3.13 492 7.107 2.662 1 T 2.278e+05 0.00e+00 a 0 HD22.10 HB2.13 493 7.581 7.057 1 T 1.603e+07 0.00e+00 a 0 - - 494 8.298 5.580 1 T 1.560e+06 0.00e+00 a 0 - - 495 8.294 5.964 1 T 2.199e+05 0.00e+00 a 0 - - 496 8.300 2.611 1 T 1.380e+05 0.00e+00 a 0 - - 497 8.297 2.273 1 T 3.107e+05 0.00e+00 a 0 - - 498 7.800 3.021 1 T 1.648e+05 0.00e+00 a 0 H.12 HB2.10 499 7.802 1.075 1 T 1.305e+05 0.00e+00 a 0 - - 500 7.803 0.893 1 T 1.455e+06 0.00e+00 a 0 - - 501 7.803 5.963 1 T 2.299e+05 0.00e+00 a 0 - - 502 3.923 4.423 1 T 1.027e+06 0.00e+00 a 0 HB2.12 HA.12 503 3.808 4.421 1 T 1.030e+06 0.00e+00 a 0 HB3.12 HA.12 504 7.800 5.151 1 T 2.082e+05 0.00e+00 a 0 H.12 HA.10 505 1.647 4.060 1 T 7.758e+05 0.00e+00 a 0 HB2.26 HA.26 506 1.427 4.060 1 T 5.265e+05 0.00e+00 a 0 HB3.26 HA.26 507 1.285 4.057 1 T 3.043e+05 0.00e+00 a 0 HG2.26 HA.26 508 1.178 4.060 1 T 1.829e+05 0.00e+00 a 0 HG3.26 HA.26 509 1.177 1.284 1 T 3.111e+06 0.00e+00 a 0 HG3.26 HG2.26 510 1.287 1.427 1 T 2.128e+06 0.00e+00 a 0 HG2.26 HB3.26 511 1.285 1.651 1 T 8.110e+04 0.00e+00 a 0 HG2.26 HB2.26 512 1.656 1.288 1 T 8.803e+04 0.00e+00 a 0 HB2.26 HG2.26 513 1.653 1.180 1 T 9.473e+05 0.00e+00 a 0 HB2.26 HG3.26 514 4.056 1.647 1 T 8.765e+05 0.00e+00 a 0 HA.26 HB2.26 515 4.057 1.423 1 T 7.321e+05 0.00e+00 a 0 HA.26 HB3.26 516 4.057 1.282 1 T 3.723e+05 0.00e+00 a 0 HA.26 HG2.26 517 4.062 1.174 1 T 2.221e+05 0.00e+00 a 0 HA.26 HG3.26 518 9.061 4.148 1 T 1.714e+05 0.00e+00 a 0 H.10 - 519 9.062 3.855 1 T 1.129e+05 0.00e+00 a 0 H.10 HD3.11 520 9.061 1.076 1 T 2.713e+05 0.00e+00 a 0 - - 521 9.482 0.239 1 T 2.002e+05 0.00e+00 a 0 H.31 QD2.21 522 9.481 0.739 1 T 2.495e+05 0.00e+00 a 0 H.31 QG2.22 523 9.480 0.952 1 T 2.020e+05 0.00e+00 a 0 H.31 HB3.21 524 3.018 5.153 1 T 4.788e+05 0.00e+00 a 0 HB2.10 HA.10 525 2.763 5.151 1 T 7.869e+05 0.00e+00 a 0 HB3.10 HA.10 526 3.016 2.763 1 T 5.391e+06 0.00e+00 a 0 HB2.10 HB3.10 527 5.153 3.979 1 T 4.234e+05 0.00e+00 a 0 HA.10 HD2.11 528 5.153 3.866 1 T 5.048e+05 0.00e+00 a 0 HA.10 HD3.11 529 9.058 7.987 1 T 1.075e+05 0.00e+00 a 0 H.10 - 530 9.059 8.299 1 T 1.101e+05 0.00e+00 a 0 H.10 - 531 8.298 3.704 1 T 1.719e+05 0.00e+00 a 0 - - 532 8.283 7.437 1 T 7.130e+05 0.00e+00 a 0 - HD21.13 533 8.294 7.058 1 T 4.738e+05 0.00e+00 a 0 H.32 QD.5 534 8.370 7.162 1 T 1.100e+06 0.00e+00 a 0 H.7 HD1.7 535 8.283 6.991 1 T 6.400e+05 0.00e+00 a 0 - - 536 8.328 7.799 1 T 1.468e+05 0.00e+00 a 0 H.8 - 537 8.367 7.798 1 T 1.716e+05 0.00e+00 a 0 H.7 - 538 1.941 4.722 1 T 3.108e+05 0.00e+00 a 0 HB2.8 HA.8 539 1.854 4.724 1 T 2.768e+05 0.00e+00 a 0 HB3.8 HA.8 540 1.715 4.723 1 T 1.263e+05 0.00e+00 a 0 HD3.8 HA.8 541 1.595 4.723 1 T 2.463e+05 0.00e+00 a 0 HG2.8 HA.8 542 1.942 1.599 1 T 4.952e+05 0.00e+00 a 0 HB2.8 HG2.8 543 1.944 1.715 1 T 6.444e+06 0.00e+00 a 0 HB2.8 HD2.8 544 1.853 1.600 1 T -6.118e+05 0.00e+00 a 0 HB3.8 HG3.8 545 8.366 2.676 1 T 2.954e+05 0.00e+00 a 0 H.7 HB3.30 546 5.965 3.356 1 T 3.498e+05 0.00e+00 a 0 - - 547 8.367 1.462 1 T 1.408e+05 0.00e+00 a 0 H.7 - 548 8.369 1.594 1 T 1.594e+05 0.00e+00 a 0 H.7 - 549 8.797 2.681 1 T 6.367e+05 0.00e+00 a 0 H.30 HB3.30 550 8.856 2.676 1 T 3.186e+05 0.00e+00 a 0 - HB3.30 551 7.934 2.680 1 T 2.561e+05 0.00e+00 a 0 H.21 HB3.17 552 7.982 2.667 1 T 1.548e+05 0.00e+00 a 0 - - 553 8.366 3.581 1 T 8.336e+05 0.00e+00 a 0 H.7 HB2.30 554 3.356 4.329 1 T 6.176e+05 0.00e+00 a 0 HB2.7 HA.7 555 3.245 4.329 1 T 1.029e+06 0.00e+00 a 0 HB3.7 HA.7 556 3.356 3.247 1 T 8.116e+06 0.00e+00 a 0 HB2.7 HB3.7 557 7.164 5.966 1 T 2.895e+05 0.00e+00 a 0 HD1.7 - 558 7.223 0.892 1 T 1.905e+05 0.00e+00 a 0 - - 559 8.074 7.314 1 T 1.836e+06 0.00e+00 a 0 - - 560 8.074 6.707 1 T 1.036e+06 0.00e+00 a 0 - - 561 7.974 6.707 1 T 6.961e+05 0.00e+00 a 0 - - 562 8.487 4.328 1 T 6.673e+05 0.00e+00 a 0 H.20 HA.18 563 1.735 3.931 1 T 4.771e+05 0.00e+00 a 0 - - 564 1.536 3.934 1 T 7.034e+05 0.00e+00 a 0 - - 565 1.483 3.938 1 T 7.044e+05 0.00e+00 a 0 - - 566 1.077 3.934 1 T 2.283e+05 0.00e+00 a 0 - - 567 0.890 3.938 1 T 3.779e+06 0.00e+00 a 0 - - 568 8.501 5.963 1 T 1.327e+05 0.00e+00 a 0 - - 569 3.284 4.886 1 T 1.844e+06 0.00e+00 a 0 - - 570 3.141 4.883 1 T 2.016e+06 0.00e+00 a 0 - - 571 9.322 2.296 1 T 3.871e+05 0.00e+00 a 0 H.17 HB2.21 572 3.931 3.083 1 T 2.815e+06 0.00e+00 a 0 - - 573 5.586 3.703 1 T 1.280e+05 0.00e+00 a 0 HA.29 HA.28 574 5.581 3.223 1 T 1.278e+05 0.00e+00 a 0 - - 575 5.584 3.583 1 T 9.454e+04 0.00e+00 a 0 HA.29 - 576 8.856 3.581 1 T 7.283e+05 0.00e+00 a 0 - HB2.30 577 8.855 5.029 1 T 5.917e+04 0.00e+00 a 0 - HA.30 578 8.856 5.140 1 T 1.552e+05 0.00e+00 a 0 - HA.31 579 7.597 5.152 1 T 7.416e+04 0.00e+00 a 0 - - 580 7.738 5.150 1 T 1.104e+05 0.00e+00 a 0 - - 581 7.440 5.140 1 T 1.358e+06 0.00e+00 a 0 - - 582 7.058 5.140 1 T 1.654e+06 0.00e+00 a 0 - - 583 6.984 5.141 1 T 6.099e+04 0.00e+00 a 0 - - 584 6.799 5.140 1 T 2.701e+05 0.00e+00 a 0 - - 585 6.799 5.030 1 T 9.079e+04 0.00e+00 a 0 - - 586 6.799 5.581 1 T 1.806e+05 0.00e+00 a 0 - - 587 7.364 5.579 1 T 2.047e+05 0.00e+00 a 0 - - 588 6.988 5.421 1 T 1.340e+05 0.00e+00 a 0 HD21.20 HA.21 589 7.436 6.096 1 T 2.023e+05 0.00e+00 a 0 - - 590 7.581 6.100 1 T 5.586e+04 0.00e+00 a 0 - - 591 8.288 6.102 1 T 6.485e+04 0.00e+00 a 0 - HD22.20 592 8.366 5.963 1 T 9.085e+04 0.00e+00 a 0 - - 593 8.369 5.582 1 T 5.373e+04 0.00e+00 a 0 H.7 HA.29 594 8.480 5.420 1 T 4.989e+04 0.00e+00 a 0 - - 595 8.281 5.419 1 T 6.090e+04 0.00e+00 a 0 - - 596 8.071 5.577 1 T 5.008e+04 0.00e+00 a 0 H.28 HA.29 597 7.975 5.580 1 T 6.341e+04 0.00e+00 a 0 H.24 HA.29 598 8.128 4.923 1 T 6.569e+04 0.00e+00 a 0 - - 599 9.481 5.417 1 T 1.457e+05 0.00e+00 a 0 H.31 HA.21 600 8.858 8.291 1 T 1.921e+05 0.00e+00 a 0 - - 601 8.856 8.365 1 T 8.335e+05 0.00e+00 a 0 H.6 H.7 602 8.852 7.786 1 T 1.233e+06 0.00e+00 a 0 H.25 H.26 603 8.854 7.437 1 T 8.966e+04 0.00e+00 a 0 - - 604 8.852 7.307 1 T 8.801e+04 0.00e+00 a 0 H.25 H.27 605 7.438 0.186 1 T 9.748e+05 0.00e+00 a 0 - - 606 7.440 0.880 1 T 7.874e+04 0.00e+00 a 0 QE.5 HG.21 607 7.440 2.075 1 T 3.525e+05 0.00e+00 a 0 - - 608 8.852 2.086 1 T 1.381e+05 0.00e+00 a 0 - HB2.31 609 7.311 4.349 1 T 6.887e+04 0.00e+00 a 0 - - 610 1.603 3.225 1 T 9.297e+05 0.00e+00 a 0 - - 611 0.879 3.222 1 T 1.117e+06 0.00e+00 a 0 - - 612 0.189 3.222 1 T 2.514e+05 0.00e+00 a 0 - - 613 -0.283 3.222 1 T 2.026e+06 0.00e+00 a 0 - - 614 -0.530 3.222 1 T 2.924e+05 0.00e+00 a 0 - - 615 -0.535 3.940 1 T 7.316e+04 0.00e+00 a 0 - - 616 -0.283 3.941 1 T 1.306e+05 0.00e+00 a 0 - - 617 -0.275 3.580 1 T 6.167e+04 0.00e+00 a 0 - - 618 -0.282 3.033 1 T 1.269e+05 0.00e+00 a 0 - - 619 10.165 3.917 1 T 1.092e+05 0.00e+00 a 0 HE1.29 HB2.24 620 10.167 4.328 1 T 6.234e+04 0.00e+00 a 0 HE1.7 HA.7 621 10.165 4.770 1 T 5.957e+04 0.00e+00 a 0 - - 622 10.165 3.228 1 T 1.076e+05 0.00e+00 a 0 HE1.29 - 623 10.163 3.033 1 T 9.158e+04 0.00e+00 a 0 HE1.29 HB2.29 624 10.169 -0.277 1 T 6.409e+05 0.00e+00 a 0 HE1.7 QD1.6 625 10.154 0.186 1 T 1.180e+05 0.00e+00 a 0 HE1.7 HG.6 626 10.154 0.570 1 T 1.574e+05 0.00e+00 a 0 HE1.29 HB3.27 627 10.165 0.892 1 T 1.153e+05 0.00e+00 a 0 HE1.29 HB3.6 628 10.154 0.955 1 T 1.312e+05 0.00e+00 a 0 HE1.29 HB2.27 629 9.321 0.241 1 T 6.911e+04 0.00e+00 a 0 H.17 QD2.21 630 9.322 0.881 1 T 1.233e+06 0.00e+00 a 0 H.17 - 631 9.323 1.078 1 T 9.074e+04 0.00e+00 a 0 H.17 - 632 9.322 1.462 1 T 1.742e+05 0.00e+00 a 0 H.17 - 633 9.322 1.734 1 T 5.653e+05 0.00e+00 a 0 H.17 - 634 9.203 1.384 1 T 6.395e+04 0.00e+00 a 0 H.16 HG2.15 635 8.853 1.426 1 T 5.209e+04 0.00e+00 a 0 H.25 HB3.26 636 8.798 1.074 1 T 5.751e+04 0.00e+00 a 0 - - 637 8.796 0.883 1 T 9.424e+04 0.00e+00 a 0 H.30 QD2.3 638 8.619 1.391 1 T 8.028e+04 0.00e+00 a 0 H.14 HG2.15 639 8.618 1.610 1 T 5.879e+04 0.00e+00 a 0 H.14 HB3.15 640 8.129 0.742 1 T 7.373e+04 0.00e+00 a 0 - - 641 7.974 0.739 1 T 1.043e+05 0.00e+00 a 0 H.21 QG2.22 642 8.277 0.732 1 T 4.747e+04 0.00e+00 a 0 - - 643 8.297 1.153 1 T 5.471e+04 0.00e+00 a 0 - - 644 8.301 1.077 1 T 1.281e+05 0.00e+00 a 0 - QD1.3 645 7.493 1.151 1 T 6.425e+04 0.00e+00 a 0 - - 646 7.315 1.287 1 T 1.047e+05 0.00e+00 a 0 H.27 HG2.26 647 7.581 1.404 1 T 5.735e+04 0.00e+00 a 0 - - 648 7.162 1.461 1 T 1.025e+05 0.00e+00 a 0 - - 649 7.163 1.075 1 T 1.439e+05 0.00e+00 a 0 - - 650 7.163 0.890 1 T 3.985e+05 0.00e+00 a 0 HD1.7 HB3.6 651 7.083 0.574 1 T 2.926e+05 0.00e+00 a 0 - - 652 6.987 0.879 1 T 9.566e+04 0.00e+00 a 0 QD.32 HG.21 653 7.058 0.883 1 T 4.421e+05 0.00e+00 a 0 QD.5 HB3.6 654 7.058 1.402 1 T 9.299e+04 0.00e+00 a 0 - - 655 6.985 1.395 1 T 1.597e+05 0.00e+00 a 0 HD21.20 QD1.21 657 7.059 2.074 1 T 2.575e+05 0.00e+00 a 0 - - 658 6.988 2.074 1 T 8.842e+04 0.00e+00 a 0 - - 659 7.059 1.724 1 T 1.095e+05 0.00e+00 a 0 - - 660 7.594 1.996 1 T 6.060e+04 0.00e+00 a 0 - - 661 7.587 1.975 1 T 6.206e+04 0.00e+00 a 0 - - 662 7.604 2.096 1 T 5.991e+04 0.00e+00 a 0 - - 663 7.581 1.726 1 T 6.541e+04 0.00e+00 a 0 - - 664 7.058 3.571 1 T 2.074e+05 0.00e+00 a 0 - - 665 7.163 3.583 1 T 4.939e+04 0.00e+00 a 0 - - 666 7.580 3.549 1 T 6.307e+04 0.00e+00 a 0 - - 667 7.574 3.312 1 T 1.009e+05 0.00e+00 a 0 - - 668 7.936 3.553 1 T 4.543e+04 0.00e+00 a 0 - - 669 7.164 3.928 1 T 2.418e+05 0.00e+00 a 0 - - 670 7.235 3.937 1 T 9.923e+04 0.00e+00 a 0 - - 671 7.076 4.183 1 T 6.159e+04 0.00e+00 a 0 - - 672 8.072 4.060 1 T 8.034e+04 0.00e+00 a 0 - - 673 8.074 3.906 1 T 2.477e+05 0.00e+00 a 0 - - 674 7.796 4.181 1 T 5.193e+04 0.00e+00 a 0 - - 675 8.733 4.533 1 T 1.670e+05 0.00e+00 a 0 - - 676 8.796 4.582 1 T 9.969e+04 0.00e+00 a 0 - - 677 8.796 4.726 1 T 1.316e+05 0.00e+00 a 0 - - 678 8.854 4.767 1 T 5.241e+04 0.00e+00 a 0 - - 679 8.369 5.027 1 T 5.702e+04 0.00e+00 a 0 - - 680 8.796 4.885 1 T 4.118e+04 0.00e+00 a 0 - - 681 8.736 4.882 1 T 5.158e+04 0.00e+00 a 0 - - 682 7.470 6.540 1 T 7.955e+04 0.00e+00 a 0 - - 683 8.300 6.708 1 T 9.829e+04 0.00e+00 a 0 - H.29 684 8.797 6.707 1 T 1.353e+05 0.00e+00 a 0 - - 685 8.855 6.798 1 T 2.177e+05 0.00e+00 a 0 - - 686 8.797 6.799 1 T 1.931e+05 0.00e+00 a 0 - - 687 8.480 7.056 1 T 7.682e+04 0.00e+00 a 0 - - 688 7.971 7.305 1 T 9.869e+04 0.00e+00 a 0 - - 689 7.971 7.074 1 T 5.066e+04 0.00e+00 a 0 - - 690 7.905 7.084 1 T 5.340e+04 0.00e+00 a 0 - - 691 7.038 6.783 1 T 3.711e+05 0.00e+00 a 0 - - 692 7.319 6.706 1 T 2.012e+05 0.00e+00 a 0 - - 693 7.366 6.705 1 T 1.340e+05 0.00e+00 a 0 - - 694 7.567 6.889 1 T 7.089e+05 0.00e+00 a 0 - - 695 6.797 3.585 1 T 6.863e+04 0.00e+00 a 0 - - 696 6.591 2.667 1 T 1.134e+05 0.00e+00 a 0 - - 697 7.362 2.066 1 T 6.587e+04 0.00e+00 a 0 - - 698 6.798 2.074 1 T 7.086e+05 0.00e+00 a 0 - - 699 6.798 1.620 1 T 5.511e+05 0.00e+00 a 0 - - 700 6.798 1.536 1 T 5.292e+05 0.00e+00 a 0 - - 701 6.798 1.793 1 T 1.071e+05 0.00e+00 a 0 - - 702 6.777 1.877 1 T 8.421e+04 0.00e+00 a 0 - - 703 6.798 0.956 1 T 1.449e+05 0.00e+00 a 0 HD1.29 HB2.27 704 6.791 0.890 1 T 1.571e+05 0.00e+00 a 0 HD1.29 HB3.6 705 6.798 0.572 1 T 1.206e+05 0.00e+00 a 0 - - 706 6.777 0.740 1 T 6.774e+04 0.00e+00 a 0 - - 707 7.402 0.739 1 T 4.907e+04 0.00e+00 a 0 - - 708 6.799 0.187 1 T 1.020e+05 0.00e+00 a 0 HD1.29 HG.6 709 6.985 0.239 1 T 8.113e+05 0.00e+00 a 0 - - 710 7.058 0.239 1 T 2.042e+06 0.00e+00 a 0 - - 711 7.060 -0.282 1 T 3.727e+05 0.00e+00 a 0 - QD1.6 712 7.292 -0.280 1 T 2.183e+05 0.00e+00 a 0 - QD1.6 713 7.436 -0.281 1 T 8.568e+05 0.00e+00 a 0 - QD1.6 714 7.363 -0.281 1 T 9.006e+04 0.00e+00 a 0 - - 715 6.798 -0.281 1 T 1.090e+06 0.00e+00 a 0 HD1.29 QD1.6 716 8.285 -0.277 1 T 5.964e+04 0.00e+00 a 0 - - 717 6.100 0.238 1 T 5.295e+05 0.00e+00 a 0 - - 718 6.098 0.881 1 T 1.396e+05 0.00e+00 a 0 QE.32 HG.21 719 6.098 1.394 1 T 1.089e+05 0.00e+00 a 0 QE.32 QD1.21 720 5.965 0.891 1 T 5.425e+05 0.00e+00 a 0 - - 721 5.964 1.076 1 T 7.267e+04 0.00e+00 a 0 - - 722 5.582 1.600 1 T 7.162e+04 0.00e+00 a 0 HA.29 HG2.8 723 5.579 1.853 1 T 9.423e+04 0.00e+00 a 0 HA.29 HB3.8 724 5.579 1.827 1 T 9.258e+04 0.00e+00 a 0 - - 725 5.582 1.947 1 T 9.168e+04 0.00e+00 a 0 HA.29 HB2.8 726 5.423 1.891 1 T 6.655e+04 0.00e+00 a 0 HA.21 HB.22 727 5.965 1.734 1 T 2.078e+05 0.00e+00 a 0 - - 728 5.965 1.461 1 T 5.087e+05 0.00e+00 a 0 - - 729 5.146 1.628 1 T 1.111e+05 0.00e+00 a 0 HA.31 HB3.31 730 5.142 1.538 1 T 6.396e+04 0.00e+00 a 0 HA.31 HG2.31 731 8.499 2.368 1 T 3.045e+05 0.00e+00 a 0 - - 732 9.481 2.294 1 T 8.311e+04 0.00e+00 a 0 H.31 HB2.21 733 10.155 2.914 1 T 5.906e+04 0.00e+00 a 0 - - 734 10.171 3.348 1 T 5.508e+04 0.00e+00 a 0 HE1.7 HB2.7 735 10.153 5.142 1 T 9.216e+04 0.00e+00 a 0 HE1.29 HA.31 736 10.168 5.966 1 T 1.031e+05 0.00e+00 a 0 HE1.29 - 737 9.479 6.798 1 T 8.612e+04 0.00e+00 a 0 H.31 HD1.29 738 9.323 5.962 1 T 5.506e+04 0.00e+00 a 0 - - 739 10.155 7.436 1 T 8.235e+04 0.00e+00 a 0 - - 740 10.168 8.360 1 T 7.986e+04 0.00e+00 a 0 - - 741 9.479 8.282 1 T 1.189e+05 0.00e+00 a 0 H.31 - 742 9.481 7.973 1 T 2.719e+05 0.00e+00 a 0 H.31 H.24 743 8.799 7.363 1 T 5.004e+04 0.00e+00 a 0 - - 744 9.481 8.962 1 T 1.103e+06 0.00e+00 a 0 H.31 H.22 745 9.482 8.801 1 T 1.183e+05 0.00e+00 a 0 H.31 - 746 9.322 8.733 1 T 1.692e+05 0.00e+00 a 0 H.17 H.18 747 9.322 8.499 1 T 7.337e+05 0.00e+00 a 0 - - 748 8.737 8.486 1 T 6.006e+04 0.00e+00 a 0 - - 749 8.482 7.933 1 T 1.422e+06 0.00e+00 a 0 - - 750 8.616 7.806 1 T 6.978e+04 0.00e+00 a 0 H.14 H.12 751 8.482 7.581 1 T 1.430e+05 0.00e+00 a 0 - - 752 7.977 6.799 1 T 6.971e+04 0.00e+00 a 0 - - 753 5.581 4.727 1 T 8.391e+05 0.00e+00 a 0 - - 754 4.334 4.771 1 T 1.597e+05 0.00e+00 a 0 - - 755 4.146 4.657 1 T 1.081e+05 0.00e+00 a 0 HA.14 HA.15 756 3.919 4.773 1 T 1.602e+05 0.00e+00 a 0 - - 757 3.822 4.776 1 T 9.022e+04 0.00e+00 a 0 - - 758 4.163 4.792 1 T 6.406e+04 0.00e+00 a 0 - - 759 3.713 4.767 1 T 5.435e+04 0.00e+00 a 0 - - 760 3.195 4.764 1 T 1.107e+05 0.00e+00 a 0 - - 761 3.196 5.027 1 T 1.010e+05 0.00e+00 a 0 HB2.23 - 762 3.065 5.030 1 T 8.996e+04 0.00e+00 a 0 - - 763 2.787 4.920 1 T 5.942e+05 0.00e+00 a 0 - - 764 3.710 5.580 1 T 1.327e+05 0.00e+00 a 0 HB3.24 HA.29 765 3.054 5.580 1 T 1.241e+06 0.00e+00 a 0 - - 766 3.021 5.580 1 T 9.767e+05 0.00e+00 a 0 - - 767 2.620 5.580 1 T 1.030e+06 0.00e+00 a 0 - - 768 2.371 4.882 1 T 2.396e+05 0.00e+00 a 0 - - 769 2.294 4.884 1 T 1.381e+05 0.00e+00 a 0 - - 770 1.733 4.881 1 T 1.700e+06 0.00e+00 a 0 - - 771 1.472 4.882 1 T 7.955e+05 0.00e+00 a 0 - - 772 1.530 4.882 1 T 6.613e+05 0.00e+00 a 0 HG.3 HA.16 773 1.075 4.891 1 T 1.357e+06 0.00e+00 a 0 QD1.3 HA.9 774 0.890 4.888 1 T 5.359e+05 0.00e+00 a 0 QD2.3 HA.2 775 0.894 4.769 1 T 3.212e+05 0.00e+00 a 0 - - 776 1.078 4.764 1 T 6.230e+04 0.00e+00 a 0 - - 777 1.075 4.658 1 T 7.922e+04 0.00e+00 a 0 - - 778 1.615 4.347 1 T 1.369e+05 0.00e+00 a 0 - - 779 1.809 4.534 1 T 1.143e+06 0.00e+00 a 0 - - 780 0.240 5.140 1 T 3.522e+05 0.00e+00 a 0 - - 781 0.240 4.924 1 T 1.654e+06 0.00e+00 a 0 - - 782 0.240 3.940 1 T 9.339e+05 0.00e+00 a 0 - - 783 0.586 3.713 1 T 1.721e+05 0.00e+00 a 0 - - 784 0.556 3.711 1 T 1.692e+05 0.00e+00 a 0 - - 785 0.241 3.581 1 T 2.412e+05 0.00e+00 a 0 - - 786 0.180 3.580 1 T 4.058e+04 0.00e+00 a 0 - - 787 0.240 3.107 1 T 2.339e+05 0.00e+00 a 0 QD2.21 HB2.32 788 0.240 2.980 1 T 9.370e+05 0.00e+00 a 0 - - 789 0.240 2.798 1 T 4.409e+05 0.00e+00 a 0 QD2.21 HB3.5 790 0.177 2.784 1 T 7.555e+04 0.00e+00 a 0 - - 791 0.741 2.911 1 T 1.468e+05 0.00e+00 a 0 - - 792 0.956 2.678 1 T 1.951e+06 0.00e+00 a 0 HB3.21 HB3.30 793 0.882 2.681 1 T 2.951e+06 0.00e+00 a 0 - - 794 0.881 2.978 1 T 5.552e+05 0.00e+00 a 0 HG.21 - 795 0.883 3.104 1 T 1.201e+06 0.00e+00 a 0 - - 796 1.076 3.065 1 T 1.924e+06 0.00e+00 a 0 - - 797 1.154 2.951 1 T 2.994e+05 0.00e+00 a 0 - - 798 1.395 2.956 1 T 1.240e+05 0.00e+00 a 0 QD1.21 HA2.4 799 1.396 2.874 1 T 3.059e+05 0.00e+00 a 0 QD1.21 HA3.4 800 1.701 2.955 1 T 7.406e+05 0.00e+00 a 0 - - 801 1.720 3.193 1 T 7.869e+05 0.00e+00 a 0 - - 802 1.811 3.192 1 T 9.871e+05 0.00e+00 a 0 - - 803 1.753 3.302 1 T 5.166e+05 0.00e+00 a 0 - - 804 1.808 3.301 1 T 2.860e+05 0.00e+00 a 0 - - 805 1.983 3.302 1 T 3.932e+05 0.00e+00 a 0 - - 806 1.527 3.356 1 T 3.510e+05 0.00e+00 a 0 - - 807 1.461 3.354 1 T 5.186e+05 0.00e+00 a 0 - - 808 1.527 3.257 1 T 2.748e+05 0.00e+00 a 0 - - 809 1.461 3.253 1 T 3.954e+05 0.00e+00 a 0 - - 810 1.933 3.106 1 T 4.287e+05 0.00e+00 a 0 - - 811 1.999 3.112 1 T 2.459e+05 0.00e+00 a 0 - - 812 2.073 3.084 1 T 1.604e+05 0.00e+00 a 0 - - 813 2.621 3.034 1 T 3.404e+06 0.00e+00 a 0 - - 814 2.524 3.027 1 T 4.463e+06 0.00e+00 a 0 - - 815 2.682 3.122 1 T 5.150e+06 0.00e+00 a 0 - - 816 2.777 3.015 1 T 7.260e+06 0.00e+00 a 0 - - 817 2.916 3.077 1 T 4.967e+06 0.00e+00 a 0 - - 818 1.160 2.271 1 T 9.490e+05 0.00e+00 a 0 - - 819 1.402 2.298 1 T 7.526e+05 0.00e+00 a 0 - - 820 1.166 2.058 1 T 5.532e+05 0.00e+00 a 0 - - 821 0.741 2.061 1 T 3.521e+05 0.00e+00 a 0 - - 822 1.614 2.073 1 T 1.296e+06 0.00e+00 a 0 HD3.28 HB3.28 823 1.526 2.072 1 T 1.248e+06 0.00e+00 a 0 - - 824 1.074 1.734 1 T 1.166e+06 0.00e+00 a 0 - - 825 0.892 1.738 1 T 6.425e+05 0.00e+00 a 0 - - 826 0.883 1.879 1 T 1.303e+06 0.00e+00 a 0 - - 827 0.183 1.590 1 T 1.713e+06 0.00e+00 a 0 - - 828 0.240 0.960 1 T 9.422e+05 0.00e+00 a 0 - - 829 0.240 0.880 1 T 1.870e+06 0.00e+00 a 0 QD2.21 HG.21 830 0.183 0.874 1 T 7.904e+05 0.00e+00 a 0 - - 831 0.888 1.206 1 T 1.120e+06 0.00e+00 a 0 - - 832 0.894 1.082 1 T 1.291e+06 0.00e+00 a 0 - - 833 1.142 1.675 1 T 1.215e+06 0.00e+00 a 0 - - 834 1.294 1.547 1 T 1.082e+06 0.00e+00 a 0 - - 835 1.144 1.599 1 T 6.988e+05 0.00e+00 a 0 - - 836 0.884 1.585 1 T 4.970e+06 0.00e+00 a 0 - - 837 0.745 1.878 1 T 2.067e+06 0.00e+00 a 0 - - 838 2.693 3.581 1 T 3.415e+06 0.00e+00 a 0 - - 839 2.550 3.829 1 T 1.411e+06 0.00e+00 a 0 - - 840 2.269 3.859 1 T 1.345e+05 0.00e+00 a 0 - - 841 2.679 3.934 1 T 2.921e+05 0.00e+00 a 0 - - 842 3.513 1.973 1 T 1.247e+06 0.00e+00 a 0 HD2.19 HG2.19 843 1.612 4.176 1 T 1.223e+05 0.00e+00 a 0 - - 844 7.974 2.548 1 T 3.023e+05 0.00e+00 a 0 H.24 HB3.23 845 8.072 1.869 1 T 8.434e+04 0.00e+00 a 0 - - 846 8.074 1.425 1 T 8.865e+04 0.00e+00 a 0 - - 848 8.071 4.361 1 T 7.539e+04 0.00e+00 a 0 H.28 HA.24 849 8.132 2.780 1 T 9.811e+04 0.00e+00 a 0 H.34 HB3.32 850 7.973 5.027 1 T 6.236e+05 0.00e+00 a 0 - - 851 7.980 4.777 1 T 1.714e+05 0.00e+00 a 0 - - 852 7.983 4.884 1 T 1.505e+05 0.00e+00 a 0 H.15 HA.16 853 7.929 4.344 1 T 8.948e+05 0.00e+00 a 0 - - 854 7.932 4.528 1 T 1.593e+05 0.00e+00 a 0 - - 855 8.482 0.243 1 T 6.026e+04 0.00e+00 a 0 - - 856 8.482 3.548 1 T 8.818e+05 0.00e+00 a 0 - - 857 6.987 4.923 1 T 1.281e+06 0.00e+00 a 0 - - 858 8.133 2.041 1 T 3.039e+05 0.00e+00 a 0 H.34 HB2.33 859 7.406 0.888 1 T 1.237e+05 0.00e+00 a 0 - - 860 8.366 -0.285 1 T 7.645e+04 0.00e+00 a 0 H.7 QD1.6 861 8.368 -0.521 1 T 5.645e+04 0.00e+00 a 0 H.7 QD2.6 862 7.741 2.674 1 T 3.275e+05 0.00e+00 a 0 - - 863 7.737 2.562 1 T 1.866e+05 0.00e+00 a 0 - - 864 3.582 5.023 1 T 3.503e+05 0.00e+00 a 0 - - 865 2.685 5.029 1 T 8.394e+05 0.00e+00 a 0 - - 866 5.144 2.071 1 T 5.375e+05 0.00e+00 a 0 HA.31 HB2.31 867 9.483 3.915 1 T 1.060e+05 0.00e+00 a 0 - - 868 9.481 0.892 1 T 1.528e+05 0.00e+00 a 0 H.31 QG1.22 869 9.321 3.281 1 T 2.329e+05 0.00e+00 a 0 - - 870 9.322 3.925 1 T 2.581e+05 0.00e+00 a 0 - - 871 8.859 0.240 1 T 2.306e+05 0.00e+00 a 0 - QD2.21 872 8.481 1.964 1 T 2.727e+05 0.00e+00 a 0 H.20 HG2.19 876 8.626 4.946 1 T 2.610e+06 0.00e+00 a 0 H.33 HA.32 877 8.299 4.946 1 T 3.970e+05 0.00e+00 a 0 H.32 HA.32 878 8.797 3.935 1 T 5.758e+04 0.00e+00 a 0 - - 879 6.783 2.676 1 T 3.535e+05 0.00e+00 a 0 - - 880 7.047 6.103 1 T 2.149e+05 0.00e+00 a 0 - - 882 7.974 2.959 1 T 7.191e+04 0.00e+00 a 0 - - 883 7.973 2.890 1 T 1.025e+05 0.00e+00 a 0 - - 884 7.065 1.612 1 T 1.713e+05 0.00e+00 a 0 - - 885 7.054 1.684 1 T 5.385e+04 0.00e+00 a 0 - - 886 6.803 1.673 1 T 1.568e+05 0.00e+00 a 0 - - 887 7.064 6.808 1 T -5.707e+04 0.00e+00 a 0 - - 888 1.682 3.706 1 T 8.141e+04 0.00e+00 a 0 - - 889 1.613 3.708 1 T 1.687e+05 0.00e+00 a 0 - - 890 8.569 0.895 1 T 4.324e+04 0.00e+00 a 0 - - 891 4.334 2.757 1 T 5.898e+05 0.00e+00 a 0 - - 892 2.904 4.337 1 T -3.498e+05 0.00e+00 a 0 HB2.1 HA.1 893 2.761 4.340 1 T 8.183e+05 0.00e+00 a 0 HB3.1 HA.1 894 1.530 1.078 1 T 1.537e+06 0.00e+00 a 0 - - 895 1.481 1.078 1 T 1.184e+06 0.00e+00 a 0 - - 896 0.892 1.485 1 T 1.323e+06 0.00e+00 a 0 - - 897 0.892 1.533 1 T 2.890e+06 0.00e+00 a 0 - - 898 1.078 1.535 1 T 1.343e+06 0.00e+00 a 0 - - 899 1.078 1.484 1 T 1.021e+06 0.00e+00 a 0 - - 900 8.856 2.606 1 T 1.511e+05 0.00e+00 a 0 - HB3.29 901 -0.524 1.609 1 T 5.899e+05 0.00e+00 a 0 - - 902 -0.281 1.613 1 T 6.616e+05 0.00e+00 a 0 QD1.6 HB2.6 903 -0.277 0.886 1 T 1.360e+06 0.00e+00 a 0 - - 904 -0.531 0.881 1 T 5.126e+05 0.00e+00 a 0 - - 905 -0.526 -0.278 1 T 2.302e+06 0.00e+00 a 0 - - 906 0.878 -0.281 1 T 5.777e+05 0.00e+00 a 0 - - 907 1.607 -0.290 1 T 2.563e+05 0.00e+00 a 0 HB2.6 QD1.6 908 3.223 -0.285 1 T 1.837e+06 0.00e+00 a 0 - - 909 1.603 0.887 1 T 4.915e+06 0.00e+00 a 0 - - 910 3.228 0.887 1 T 1.216e+06 0.00e+00 a 0 HA.6 HB3.6 911 3.209 1.611 1 T 1.236e+06 0.00e+00 a 0 HD2.25 HG3.25 912 3.214 -0.525 1 T 4.061e+05 0.00e+00 a 0 - - 913 1.603 -0.525 1 T 6.255e+05 0.00e+00 a 0 - - 914 0.878 -0.530 1 T 2.614e+05 0.00e+00 a 0 - - 915 -0.286 -0.525 1 T 4.803e+06 0.00e+00 a 0 - - 917 8.799 8.303 1 T 2.734e+05 0.00e+00 a 0 - - 918 8.800 8.365 1 T 4.638e+05 0.00e+00 a 0 - - 919 8.364 0.884 1 T 2.230e+05 0.00e+00 a 0 H.7 - 920 8.368 2.605 1 T 1.490e+05 0.00e+00 a 0 H.7 HB3.29 921 8.371 3.045 1 T 8.952e+04 0.00e+00 a 0 H.7 HB2.29 922 8.369 0.237 1 T 5.406e+04 0.00e+00 a 0 - - 923 7.433 -0.526 1 T 4.683e+05 0.00e+00 a 0 - QD2.6 924 7.059 -0.534 1 T 5.034e+05 0.00e+00 a 0 - QD2.6 925 6.806 -0.534 1 T 5.568e+04 0.00e+00 a 0 HD1.29 QD2.6 926 7.805 2.763 1 T 6.594e+04 0.00e+00 a 0 - - 927 7.803 2.667 1 T 7.269e+04 0.00e+00 a 0 - - 928 7.164 1.582 1 T 1.738e+05 0.00e+00 a 0 HD1.7 - 929 8.293 4.894 1 T 1.159e+06 0.00e+00 a 0 H.9 HA.9 930 8.291 4.725 1 T 1.554e+06 0.00e+00 a 0 H.9 HA.8 931 8.291 3.939 1 T 2.420e+06 0.00e+00 a 0 - - 932 8.293 3.952 1 T 1.446e+06 0.00e+00 a 0 H.5 HA.5 934 8.295 3.061 1 T 2.459e+06 0.00e+00 a 0 H.9 HB2.9 935 9.064 3.061 1 T 2.552e+06 0.00e+00 a 0 H.10 HB2.9 936 8.857 3.945 1 T 3.694e+06 0.00e+00 a 0 H.6 HA.5 937 4.334 2.903 1 T -3.106e+05 0.00e+00 a 0 - - 938 7.578 3.920 1 T 9.819e+04 0.00e+00 a 0 H.4 HA.3 939 7.584 2.965 1 T 4.229e+05 0.00e+00 a 0 H.4 HA2.4 940 8.296 2.965 1 T 1.589e+06 0.00e+00 a 0 H.5 HA2.4 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 7211.556 Hz . . . 4.76 . . 30317 1 stop_ save_