data_30976 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30976 _Entry.Title ; The peptide Lt-MAP4 is an analog derived from the Ltc-3a. The primary sequence of the parental peptide was used as template for rational design, using the amino acid residues for modification of charge and hydrophobicity. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-15 _Entry.Accession_date 2021-12-15 _Entry.Last_release_date 2022-01-14 _Entry.Original_release_date 2022-01-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 C. Freitas C. D.P. . . 30976 2 L. Moraes L. F.R.N. . . 30976 3 L. Migliolo L. . . . 30976 4 L. Liao L. M. . . 30976 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMPs . 30976 'STRUCTURAL PROTEIN' . 30976 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30976 spectral_peak_list 1 30976 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 30976 '1H chemical shifts' 93 30976 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 1 . . 2023-01-18 . original BMRB . 30976 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7T7W 'BMRB Entry Tracking System' 30976 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30976 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Two-dimensional NMR structural study of latarasin analogue Lt-MAP4 multifunctional synthetic peptide. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 C. Freitas C. D.P. . . 30976 1 2 L. Liao L. M. . . 30976 1 3 L. Migliolo L. . . . 30976 1 4 L. Moraes L. F.R.N. . . 30976 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30976 _Assembly.ID 1 _Assembly.Name 'Lt-MAP4 (LKKLWRFLKKL)' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 30976 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30976 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; LKKLWRFLKKL ; _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 11 _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 1477.943 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . LEU . 30976 1 2 . LYS . 30976 1 3 . LYS . 30976 1 4 . LEU . 30976 1 5 . TRP . 30976 1 6 . ARG . 30976 1 7 . PHE . 30976 1 8 . LEU . 30976 1 9 . LYS . 30976 1 10 . LYS . 30976 1 11 . LEU . 30976 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 . LEU 1 1 30976 1 . LYS 2 2 30976 1 . LYS 3 3 30976 1 . LEU 4 4 30976 1 . TRP 5 5 30976 1 . ARG 6 6 30976 1 . PHE 7 7 30976 1 . LEU 8 8 30976 1 . LYS 9 9 30976 1 . LYS 10 10 30976 1 . LEU 11 11 30976 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 30976 _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 . 379576 organism . 'Lachesana tarabaevi' 'Lachesana tarabaevi' . . Eukaryota Metazoa Lachesana tarabaevi . . . . . . . . . . . . . 30976 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 30976 _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' . . . . . . . . . . . . . . . . 30976 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30976 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Latarasin-L4, 100 mM [U-98% 2H] SDS-d25, 0.035 % [U-98% 2H] DSS-d6, 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 Latarasin-L4 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30976 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30976 1 3 DSS-d6 '[U-98% 2H]' . . . . . . 0.035 . . % . . . . 30976 1 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 30976 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 4.46 . pH 30976 1 pressure 1 . atm 30976 1 temperature 313 . K 30976 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30976 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30976 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30976 1 'peak picking' . 30976 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30976 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30976 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30976 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30976 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30976 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30976 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30976 _Software.ID 4 _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' . . 30976 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30976 4 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 30976 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30976 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 III' . 500 . . . 30976 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 30976 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . . 30976 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30976 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30976 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 30976 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl carbons' . . . . ppm 0.00 internal direct 0.25144953 . . . . . 30976 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 30976 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 30976 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30976 1 2 '2D 1H-1H NOESY' . . . 30976 1 3 '2D 1H-13C HSQC' . . . 30976 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 LEU HA H 1 4.241 0.001 . 1 . . . . A 1 LEU HA . 30976 1 2 . 1 . 1 1 1 LEU CA C 13 56.391 0.000 . 1 . . . . A 1 LEU CA . 30976 1 3 . 1 . 1 2 2 LYS H H 1 8.503 0.003 . 1 . . . . A 2 LYS H . 30976 1 4 . 1 . 1 2 2 LYS HA H 1 4.257 0.000 . 1 . . . . A 2 LYS HA . 30976 1 5 . 1 . 1 2 2 LYS HB2 H 1 1.918 0.001 . 1 . . . . A 2 LYS HB2 . 30976 1 6 . 1 . 1 2 2 LYS HB3 H 1 1.918 0.001 . 1 . . . . A 2 LYS HB3 . 30976 1 7 . 1 . 1 2 2 LYS HG2 H 1 1.496 0.001 . 1 . . . . A 2 LYS HG2 . 30976 1 8 . 1 . 1 2 2 LYS HG3 H 1 1.496 0.001 . 1 . . . . A 2 LYS HG3 . 30976 1 9 . 1 . 1 2 2 LYS HD2 H 1 1.710 0.001 . 1 . . . . A 2 LYS HD2 . 30976 1 10 . 1 . 1 2 2 LYS HD3 H 1 1.710 0.001 . 1 . . . . A 2 LYS HD3 . 30976 1 11 . 1 . 1 2 2 LYS HE2 H 1 3.014 0.000 . 1 . . . . A 2 LYS HE2 . 30976 1 12 . 1 . 1 2 2 LYS HE3 H 1 3.014 0.000 . 1 . . . . A 2 LYS HE3 . 30976 1 13 . 1 . 1 2 2 LYS CA C 13 56.826 0.000 . 1 . . . . A 2 LYS CA . 30976 1 14 . 1 . 1 2 2 LYS CB C 13 32.578 0.000 . 1 . . . . A 2 LYS CB . 30976 1 15 . 1 . 1 2 2 LYS CG C 13 24.748 0.000 . 1 . . . . A 2 LYS CG . 30976 1 16 . 1 . 1 2 2 LYS CE C 13 41.973 0.000 . 1 . . . . A 2 LYS CE . 30976 1 17 . 1 . 1 3 3 LYS H H 1 8.099 0.001 . 1 . . . . A 3 LYS H . 30976 1 18 . 1 . 1 3 3 LYS HA H 1 3.858 0.002 . 1 . . . . A 3 LYS HA . 30976 1 19 . 1 . 1 3 3 LYS HB2 H 1 1.776 0.001 . 1 . . . . A 3 LYS HB2 . 30976 1 20 . 1 . 1 3 3 LYS HB3 H 1 1.776 0.001 . 1 . . . . A 3 LYS HB3 . 30976 1 21 . 1 . 1 3 3 LYS HG2 H 1 1.388 0.001 . 1 . . . . A 3 LYS HG2 . 30976 1 22 . 1 . 1 3 3 LYS HG3 H 1 1.388 0.001 . 1 . . . . A 3 LYS HG3 . 30976 1 23 . 1 . 1 3 3 LYS HD2 H 1 1.546 0.000 . 1 . . . . A 3 LYS HD2 . 30976 1 24 . 1 . 1 3 3 LYS HD3 H 1 1.546 0.000 . 1 . . . . A 3 LYS HD3 . 30976 1 25 . 1 . 1 3 3 LYS HE2 H 1 3.027 0.000 . 1 . . . . A 3 LYS HE2 . 30976 1 26 . 1 . 1 3 3 LYS HE3 H 1 3.027 0.000 . 1 . . . . A 3 LYS HE3 . 30976 1 27 . 1 . 1 3 3 LYS CA C 13 57.217 0.000 . 1 . . . . A 3 LYS CA . 30976 1 28 . 1 . 1 3 3 LYS CB C 13 32.080 0.000 . 1 . . . . A 3 LYS CB . 30976 1 29 . 1 . 1 3 3 LYS CG C 13 24.501 0.000 . 1 . . . . A 3 LYS CG . 30976 1 30 . 1 . 1 3 3 LYS CE C 13 41.978 0.000 . 1 . . . . A 3 LYS CE . 30976 1 31 . 1 . 1 4 4 LEU H H 1 8.000 0.003 . 1 . . . . A 4 LEU H . 30976 1 32 . 1 . 1 4 4 LEU HA H 1 4.113 0.005 . 1 . . . . A 4 LEU HA . 30976 1 33 . 1 . 1 4 4 LEU HB2 H 1 1.567 0.001 . 1 . . . . A 4 LEU HB2 . 30976 1 34 . 1 . 1 4 4 LEU HB3 H 1 1.567 0.001 . 1 . . . . A 4 LEU HB3 . 30976 1 35 . 1 . 1 4 4 LEU HG H 1 1.681 0.001 . 1 . . . . A 4 LEU HG . 30976 1 36 . 1 . 1 4 4 LEU HD11 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD11 . 30976 1 37 . 1 . 1 4 4 LEU HD12 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD12 . 30976 1 38 . 1 . 1 4 4 LEU HD13 H 1 0.833 0.001 . 2 . . . . A 4 LEU HD13 . 30976 1 39 . 1 . 1 4 4 LEU HD21 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD21 . 30976 1 40 . 1 . 1 4 4 LEU HD22 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD22 . 30976 1 41 . 1 . 1 4 4 LEU HD23 H 1 0.907 0.001 . 2 . . . . A 4 LEU HD23 . 30976 1 42 . 1 . 1 4 4 LEU CA C 13 56.769 0.000 . 1 . . . . A 4 LEU CA . 30976 1 43 . 1 . 1 4 4 LEU CB C 13 41.558 0.000 . 1 . . . . A 4 LEU CB . 30976 1 44 . 1 . 1 4 4 LEU CG C 13 26.966 0.000 . 1 . . . . A 4 LEU CG . 30976 1 45 . 1 . 1 4 4 LEU CD1 C 13 23.776 0.000 . 2 . . . . A 4 LEU CD1 . 30976 1 46 . 1 . 1 4 4 LEU CD2 C 13 25.060 0.000 . 2 . . . . A 4 LEU CD2 . 30976 1 47 . 1 . 1 5 5 TRP H H 1 7.492 0.003 . 1 . . . . A 5 TRP H . 30976 1 48 . 1 . 1 5 5 TRP HA H 1 4.440 0.002 . 1 . . . . A 5 TRP HA . 30976 1 49 . 1 . 1 5 5 TRP HB2 H 1 3.288 0.003 . 1 . . . . A 5 TRP HB2 . 30976 1 50 . 1 . 1 5 5 TRP HB3 H 1 3.288 0.003 . 1 . . . . A 5 TRP HB3 . 30976 1 51 . 1 . 1 5 5 TRP HD1 H 1 7.265 0.003 . 1 . . . . A 5 TRP HD1 . 30976 1 52 . 1 . 1 5 5 TRP HE1 H 1 9.987 0.001 . 1 . . . . A 5 TRP HE1 . 30976 1 53 . 1 . 1 5 5 TRP HE3 H 1 7.484 0.001 . 1 . . . . A 5 TRP HE3 . 30976 1 54 . 1 . 1 5 5 TRP HZ2 H 1 7.455 0.001 . 1 . . . . A 5 TRP HZ2 . 30976 1 55 . 1 . 1 5 5 TRP HZ3 H 1 7.027 0.001 . 1 . . . . A 5 TRP HZ3 . 30976 1 56 . 1 . 1 5 5 TRP HH2 H 1 7.128 0.001 . 1 . . . . A 5 TRP HH2 . 30976 1 57 . 1 . 1 5 5 TRP CA C 13 58.407 0.000 . 1 . . . . A 5 TRP CA . 30976 1 58 . 1 . 1 5 5 TRP CD1 C 13 127.094 0.000 . 1 . . . . A 5 TRP CD1 . 30976 1 59 . 1 . 1 5 5 TRP CE3 C 13 120.055 0.000 . 1 . . . . A 5 TRP CE3 . 30976 1 60 . 1 . 1 5 5 TRP CZ2 C 13 114.236 0.000 . 1 . . . . A 5 TRP CZ2 . 30976 1 61 . 1 . 1 5 5 TRP CZ3 C 13 121.434 0.000 . 1 . . . . A 5 TRP CZ3 . 30976 1 62 . 1 . 1 5 5 TRP CH2 C 13 124.011 0.000 . 1 . . . . A 5 TRP CH2 . 30976 1 63 . 1 . 1 6 6 ARG H H 1 7.611 0.001 . 1 . . . . A 6 ARG H . 30976 1 64 . 1 . 1 6 6 ARG HA H 1 3.916 0.002 . 1 . . . . A 6 ARG HA . 30976 1 65 . 1 . 1 6 6 ARG HB2 H 1 1.697 0.001 . 1 . . . . A 6 ARG HB2 . 30976 1 66 . 1 . 1 6 6 ARG HB3 H 1 1.697 0.001 . 1 . . . . A 6 ARG HB3 . 30976 1 67 . 1 . 1 6 6 ARG HG2 H 1 1.367 0.001 . 1 . . . . A 6 ARG HG2 . 30976 1 68 . 1 . 1 6 6 ARG HG3 H 1 1.367 0.001 . 1 . . . . A 6 ARG HG3 . 30976 1 69 . 1 . 1 6 6 ARG HD2 H 1 3.056 0.001 . 1 . . . . A 6 ARG HD2 . 30976 1 70 . 1 . 1 6 6 ARG HD3 H 1 3.056 0.001 . 1 . . . . A 6 ARG HD3 . 30976 1 71 . 1 . 1 6 6 ARG HE H 1 7.020 0.008 . 1 . . . . A 6 ARG HE . 30976 1 72 . 1 . 1 6 6 ARG CA C 13 58.202 0.000 . 1 . . . . A 6 ARG CA . 30976 1 73 . 1 . 1 6 6 ARG CB C 13 28.941 0.000 . 1 . . . . A 6 ARG CB . 30976 1 74 . 1 . 1 6 6 ARG CG C 13 31.077 0.000 . 1 . . . . A 6 ARG CG . 30976 1 75 . 1 . 1 6 6 ARG CD C 13 43.193 0.000 . 1 . . . . A 6 ARG CD . 30976 1 76 . 1 . 1 7 7 PHE H H 1 7.672 0.001 . 1 . . . . A 7 PHE H . 30976 1 77 . 1 . 1 7 7 PHE HA H 1 4.373 0.001 . 1 . . . . A 7 PHE HA . 30976 1 78 . 1 . 1 7 7 PHE HB2 H 1 3.120 0.000 . 2 . . . . A 7 PHE HB2 . 30976 1 79 . 1 . 1 7 7 PHE HB3 H 1 3.209 0.000 . 2 . . . . A 7 PHE HB3 . 30976 1 80 . 1 . 1 7 7 PHE CA C 13 59.376 0.000 . 1 . . . . A 7 PHE CA . 30976 1 81 . 1 . 1 8 8 LEU H H 1 7.777 0.008 . 1 . . . . A 8 LEU H . 30976 1 82 . 1 . 1 8 8 LEU HA H 1 4.036 0.001 . 1 . . . . A 8 LEU HA . 30976 1 83 . 1 . 1 8 8 LEU HB2 H 1 1.854 0.001 . 1 . . . . A 8 LEU HB2 . 30976 1 84 . 1 . 1 8 8 LEU HB3 H 1 1.854 0.001 . 1 . . . . A 8 LEU HB3 . 30976 1 85 . 1 . 1 8 8 LEU HD11 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD11 . 30976 1 86 . 1 . 1 8 8 LEU HD12 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD12 . 30976 1 87 . 1 . 1 8 8 LEU HD13 H 1 0.922 0.000 . 2 . . . . A 8 LEU HD13 . 30976 1 88 . 1 . 1 8 8 LEU HD21 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD21 . 30976 1 89 . 1 . 1 8 8 LEU HD22 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD22 . 30976 1 90 . 1 . 1 8 8 LEU HD23 H 1 0.979 0.000 . 2 . . . . A 8 LEU HD23 . 30976 1 91 . 1 . 1 8 8 LEU CA C 13 56.710 0.000 . 1 . . . . A 8 LEU CA . 30976 1 92 . 1 . 1 8 8 LEU CB C 13 42.017 0.000 . 1 . . . . A 8 LEU CB . 30976 1 93 . 1 . 1 8 8 LEU CD1 C 13 25.376 0.000 . 2 . . . . A 8 LEU CD1 . 30976 1 94 . 1 . 1 8 8 LEU CD2 C 13 25.179 0.000 . 2 . . . . A 8 LEU CD2 . 30976 1 95 . 1 . 1 9 9 LYS H H 1 7.646 0.001 . 1 . . . . A 9 LYS H . 30976 1 96 . 1 . 1 9 9 LYS HA H 1 4.251 0.000 . 1 . . . . A 9 LYS HA . 30976 1 97 . 1 . 1 9 9 LYS HB2 H 1 1.876 0.000 . 1 . . . . A 9 LYS HB2 . 30976 1 98 . 1 . 1 9 9 LYS HB3 H 1 1.876 0.000 . 1 . . . . A 9 LYS HB3 . 30976 1 99 . 1 . 1 9 9 LYS HG2 H 1 1.493 0.001 . 1 . . . . A 9 LYS HG2 . 30976 1 100 . 1 . 1 9 9 LYS HG3 H 1 1.493 0.001 . 1 . . . . A 9 LYS HG3 . 30976 1 101 . 1 . 1 9 9 LYS HD2 H 1 1.693 0.002 . 1 . . . . A 9 LYS HD2 . 30976 1 102 . 1 . 1 9 9 LYS HD3 H 1 1.693 0.002 . 1 . . . . A 9 LYS HD3 . 30976 1 103 . 1 . 1 9 9 LYS CA C 13 56.452 0.000 . 1 . . . . A 9 LYS CA . 30976 1 104 . 1 . 1 9 9 LYS CB C 13 32.326 0.000 . 1 . . . . A 9 LYS CB . 30976 1 105 . 1 . 1 10 10 LYS H H 1 7.627 0.001 . 1 . . . . A 10 LYS H . 30976 1 106 . 1 . 1 10 10 LYS HA H 1 4.093 0.001 . 1 . . . . A 10 LYS HA . 30976 1 107 . 1 . 1 10 10 LYS HB2 H 1 1.847 0.000 . 1 . . . . A 10 LYS HB2 . 30976 1 108 . 1 . 1 10 10 LYS HB3 H 1 1.847 0.000 . 1 . . . . A 10 LYS HB3 . 30976 1 109 . 1 . 1 10 10 LYS HG2 H 1 1.533 0.000 . 1 . . . . A 10 LYS HG2 . 30976 1 110 . 1 . 1 10 10 LYS HG3 H 1 1.533 0.000 . 1 . . . . A 10 LYS HG3 . 30976 1 111 . 1 . 1 10 10 LYS HD2 H 1 1.748 0.000 . 1 . . . . A 10 LYS HD2 . 30976 1 112 . 1 . 1 10 10 LYS HD3 H 1 1.748 0.000 . 1 . . . . A 10 LYS HD3 . 30976 1 113 . 1 . 1 10 10 LYS HE2 H 1 2.965 0.001 . 2 . . . . A 10 LYS HE2 . 30976 1 114 . 1 . 1 10 10 LYS HE3 H 1 2.965 0.000 . 2 . . . . A 10 LYS HE3 . 30976 1 115 . 1 . 1 10 10 LYS CA C 13 56.830 0.000 . 1 . . . . A 10 LYS CA . 30976 1 116 . 1 . 1 10 10 LYS CB C 13 32.324 0.000 . 1 . . . . A 10 LYS CB . 30976 1 117 . 1 . 1 10 10 LYS CE C 13 41.917 0.000 . 1 . . . . A 10 LYS CE . 30976 1 118 . 1 . 1 11 11 LEU H H 1 7.436 0.001 . 1 . . . . A 11 LEU H . 30976 1 119 . 1 . 1 11 11 LEU HA H 1 4.242 0.003 . 1 . . . . A 11 LEU HA . 30976 1 120 . 1 . 1 11 11 LEU HB2 H 1 1.795 0.001 . 1 . . . . A 11 LEU HB2 . 30976 1 121 . 1 . 1 11 11 LEU HB3 H 1 1.795 0.001 . 1 . . . . A 11 LEU HB3 . 30976 1 122 . 1 . 1 11 11 LEU HD11 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD11 . 30976 1 123 . 1 . 1 11 11 LEU HD12 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD12 . 30976 1 124 . 1 . 1 11 11 LEU HD13 H 1 0.943 0.002 . 2 . . . . A 11 LEU HD13 . 30976 1 125 . 1 . 1 11 11 LEU HD21 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD21 . 30976 1 126 . 1 . 1 11 11 LEU HD22 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD22 . 30976 1 127 . 1 . 1 11 11 LEU HD23 H 1 0.849 0.001 . 2 . . . . A 11 LEU HD23 . 30976 1 128 . 1 . 1 11 11 LEU CA C 13 56.391 0.000 . 1 . . . . A 11 LEU CA . 30976 1 129 . 1 . 1 11 11 LEU CB C 13 42.145 0.000 . 1 . . . . A 11 LEU CB . 30976 1 130 . 1 . 1 11 11 LEU CD1 C 13 25.443 0.000 . 2 . . . . A 11 LEU CD1 . 30976 1 131 . 1 . 1 11 11 LEU CD2 C 13 23.097 0.000 . 2 . . . . A 11 LEU CD2 . 30976 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 30976 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H 1H None {7500.00 } {7507.51 } {500.1324 } {500.1324 } 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U vol int stat comment flag0 1 {5.HN} 7.493 0.050 0.050 ? 0.000 {?} {5.HA} 4.441 0.050 0.050 ? 0.000 {?} 286288.25000 47691.25000 1 {?} 0 2 {5.HN} 7.493 0.050 0.050 ? 0.000 {?} {5.HB#} 3.287 0.050 0.050 ? 0.000 {?} 736035.75000 122351.75000 1 {?} 0 3 {5.HB#} 3.293 0.050 0.050 ? 0.000 {?} {5.HA} 4.441 0.050 0.050 ? 0.000 {?} 431529.25000 66514.50000 1 {?} 0 4 {5.HB#} 3.286 0.050 0.050 ? 0.000 {?} {5.HN} 7.493 0.050 0.050 ? 0.000 {?} 744185.50000 108605.50000 1 {?} 0 5 {5.HN} 7.496 0.050 0.050 ? 0.000 {?} {4.HN} 7.997 0.050 0.050 ? 0.000 {?} 171443.25000 31425.00000 1 {?} 0 6 {4.HN} 7.996 0.050 0.050 ? 0.000 {?} {5.HN} 7.495 0.050 0.050 ? 0.000 {?} 137807.00000 21302.75000 1 {?} 0 7 {4.HN} 8.000 0.050 0.050 ? 0.000 {?} {4.HA} 4.111 0.050 0.050 ? 0.000 {?} 152675.00000 19924.00000 1 {?} 0 8 {4.HN} 8.000 0.050 0.050 ? 0.000 {?} {4.HB#} 1.568 0.050 0.050 ? 0.000 {?} 245114.25000 30615.25000 1 {?} 0 9 {4.HA} 4.111 0.050 0.050 ? 0.000 {?} {4.HN} 8.000 0.050 0.050 ? 0.000 {?} 29947.75000 6182.25000 1 {?} 0 10 {4.HA} 4.112 0.050 0.050 ? 0.000 {?} {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} 42789.25000 6072.00000 1 {?} 0 11 {4.HN} 8.000 0.050 0.050 ? 0.000 {?} {3.HA} 3.856 0.050 0.050 ? 0.000 {?} 158666.00000 22445.25000 1 {?} 0 12 {5.HN} 7.492 0.050 0.050 ? 0.000 {?} {4.HA} 4.112 0.050 0.050 ? 0.000 {?} 132681.00000 24152.25000 1 {?} 0 13 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 14 {4.HD2#} 0.906 0.050 0.050 ? 0.000 {?} {4.HA} 4.112 0.050 0.050 ? 0.000 {?} 197352.75000 30539.75000 1 {?} 0 15 {4.HA} 4.112 0.050 0.050 ? 0.000 {?} {4.HD1#} 0.833 0.050 0.050 ? 0.000 {?} 24109.75000 5916.25000 1 {?} 0 16 {4.HA} 4.112 0.050 0.050 ? 0.000 {?} {4.HD2#} 0.907 0.050 0.050 ? 0.000 {?} 24949.25000 4108.25000 1 {?} 0 17 {6.HN} 7.609 0.050 0.050 ? 0.000 {?} {6.HA} 3.916 0.050 0.050 ? 0.000 {?} 312941.25000 49779.25000 1 {?} 0 18 {6.HN} 7.611 0.050 0.050 ? 0.000 {?} {6.HD#} 3.056 0.050 0.050 ? 0.000 {?} 17041.25000 5180.25000 1 {?} 0 19 {6.HA} 3.924 0.050 0.050 ? 0.000 {?} {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} 14816.75000 5806.75000 1 {?} 0 20 {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} {6.HA} 3.916 0.050 0.050 ? 0.000 {?} 46900.00000 9049.75000 1 {?} 0 21 {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} {6.HN} 7.611 0.050 0.050 ? 0.000 {?} 38989.75000 7421.75000 1 {?} 0 22 {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} {6.HE} 7.013 0.050 0.050 ? 0.000 {?} 46866.00000 10838.75000 1 {?} 0 23 {6.HA} 3.914 0.050 0.050 ? 0.000 {?} {6.HN} 7.611 0.050 0.050 ? 0.000 {?} 182932.50000 25840.50000 1 {?} 0 24 {6.HE} 7.013 0.050 0.050 ? 0.000 {?} {6.HD#} 3.056 0.050 0.050 ? 0.000 {?} 213333.75000 34245.00000 1 {?} 0 25 {6.HN} 7.611 0.050 0.050 ? 0.000 {?} {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} 291235.00000 46696.50000 1 {?} 0 26 {6.HA} 3.916 0.050 0.050 ? 0.000 {?} {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} 98741.00000 13413.50000 1 {?} 0 27 {6.HN} 7.611 0.050 0.050 ? 0.000 {?} {6.HB#} 1.697 0.050 0.050 ? 0.000 {?} 528325.50000 73608.25000 1 {?} 0 28 {6.HE} 7.028 0.050 0.050 ? 0.000 {?} {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} 14089.75000 4247.75000 1 {?} 0 29 {6.HE} 7.030 0.050 0.050 ? 0.000 {?} {6.HB#} 1.697 0.050 0.050 ? 0.000 {?} 14534.75000 5020.25000 1 {?} 0 30 {6.HA} 3.918 0.050 0.050 ? 0.000 {?} {6.HB#} 1.697 0.050 0.050 ? 0.000 {?} 334804.75000 50710.25000 1 {?} 0 31 {6.HD#} 3.056 0.050 0.050 ? 0.000 {?} {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} 313634.50000 45023.00000 1 {?} 0 32 {6.HD#} 3.059 0.050 0.050 ? 0.000 {?} {6.HB#} 1.697 0.050 0.050 ? 0.000 {?} 386114.75000 54273.75000 1 {?} 0 33 {6.HB#} 1.698 0.050 0.050 ? 0.000 {?} {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} 236628.00000 30356.50000 1 {?} 0 34 {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} 214964.75000 29778.00000 1 {?} 0 35 {6.HB#} 1.698 0.050 0.050 ? 0.000 {?} {6.HA} 3.916 0.050 0.050 ? 0.000 {?} 330811.50000 42077.25000 1 {?} 0 36 {6.HG#} 1.367 0.050 0.050 ? 0.000 {?} {6.HA} 3.916 0.050 0.050 ? 0.000 {?} 77419.00000 10374.25000 1 {?} 0 37 {6.HB#} 1.699 0.050 0.050 ? 0.000 {?} {6.HN} 7.610 0.050 0.050 ? 0.000 {?} 387707.25000 47977.25000 1 {?} 0 38 {6.HG#} 1.368 0.050 0.050 ? 0.000 {?} {6.HN} 7.613 0.050 0.050 ? 0.000 {?} 151757.50000 18454.00000 1 {?} 0 39 {6.HN} 7.609 0.050 0.050 ? 0.000 {?} {5.HA} 4.438 0.050 0.050 ? 0.000 {?} 74791.75000 13696.00000 1 {?} 0 40 {6.HN} 7.610 0.050 0.050 ? 0.000 {?} {5.HN} 7.495 0.050 0.050 ? 0.000 {?} 409424.50000 61283.50000 1 {?} 0 41 {5.HN} 7.492 0.050 0.050 ? 0.000 {?} {6.HN} 7.609 0.050 0.050 ? 0.000 {?} 274906.25000 28388.50000 1 {?} 0 42 {7.HN} 7.673 0.050 0.050 ? 0.000 {?} {7.HA} 4.372 0.050 0.050 ? 0.000 {?} 207028.50000 35417.00000 1 {?} 0 43 {7.HN} 7.673 0.050 0.050 ? 0.000 {?} {6.HA} 3.915 0.050 0.050 ? 0.000 {?} 125132.00000 21287.25000 1 {?} 0 44 {10.HN} 7.626 0.050 0.050 ? 0.000 {?} {7.HA} 4.372 0.050 0.050 ? 0.000 {?} 82471.00000 11566.25000 1 {?} 0 45 {7.HN} 7.671 0.050 0.050 ? 0.000 {?} {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} 322212.50000 51014.00000 1 {?} 0 46 {7.HN} 7.672 0.050 0.050 ? 0.000 {?} {7.HB1} 3.209 0.050 0.050 ? 0.000 {?} 287047.00000 47398.25000 1 {?} 0 47 {7.HB1} 3.208 0.050 0.050 ? 0.000 {?} {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} 1356694.50000 193079.50000 1 {?} 0 48 {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} {7.HB1} 3.208 0.050 0.050 ? 0.000 {?} 1371144.00000 195960.00000 1 {?} 0 49 {7.HB1} 3.209 0.050 0.050 ? 0.000 {?} {7.HA} 4.373 0.050 0.050 ? 0.000 {?} 260257.25000 39622.75000 1 {?} 0 50 {7.HB2} 3.121 0.050 0.050 ? 0.000 {?} {7.HA} 4.373 0.050 0.050 ? 0.000 {?} 235840.25000 35986.75000 1 {?} 0 51 {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} {7.HN} 7.671 0.050 0.050 ? 0.000 {?} 285448.50000 39830.75000 1 {?} 0 52 {7.HB1} 3.209 0.050 0.050 ? 0.000 {?} {7.HN} 7.671 0.050 0.050 ? 0.000 {?} 297670.25000 45482.00000 1 {?} 0 53 {3.HN} 8.099 0.050 0.050 ? 0.000 {?} {3.HA} 3.858 0.050 0.050 ? 0.000 {?} 233249.75000 34874.50000 1 {?} 0 54 {3.HA} 3.857 0.050 0.050 ? 0.000 {?} {3.HN} 8.099 0.050 0.050 ? 0.000 {?} 159046.50000 19166.50000 1 {?} 0 55 {3.HN} 8.098 0.050 0.050 ? 0.000 {?} {4.HN} 8.000 0.050 0.050 ? 0.000 {?} 189989.75000 26978.25000 1 {?} 0 56 {4.HN} 8.000 0.050 0.050 ? 0.000 {?} {3.HN} 8.099 0.050 0.050 ? 0.000 {?} 152079.50000 18685.25000 1 {?} 0 57 {3.HA} 3.858 0.050 0.050 ? 0.000 {?} {3.HB#} 1.775 0.050 0.050 ? 0.000 {?} 137788.50000 17272.00000 1 {?} 0 58 {3.HA} 3.858 0.050 0.050 ? 0.000 {?} {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} 75634.00000 11851.00000 1 {?} 0 59 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 60 {3.HN} 8.099 0.050 0.050 ? 0.000 {?} {3.HG#} 1.390 0.050 0.050 ? 0.000 {?} 95914.50000 16632.25000 1 {?} 0 61 {3.HN} 8.099 0.050 0.050 ? 0.000 {?} {3.HD#} 1.546 0.050 0.050 ? 0.000 {?} 85307.75000 13461.00000 1 {?} 0 62 {3.HN} 8.098 0.050 0.050 ? 0.000 {?} {3.HB#} 1.776 0.050 0.050 ? 0.000 {?} 180824.00000 23482.75000 1 {?} 0 63 {3.HB#} 1.776 0.050 0.050 ? 0.000 {?} {3.HA} 3.858 0.050 0.050 ? 0.000 {?} 174906.25000 21224.25000 1 {?} 0 64 {3.HD#} 1.546 0.050 0.050 ? 0.000 {?} {3.HA} 3.858 0.050 0.050 ? 0.000 {?} 91265.50000 11047.00000 1 {?} 0 65 {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} {3.HA} 3.857 0.050 0.050 ? 0.000 {?} 101290.75000 11959.00000 1 {?} 0 66 {3.HB#} 1.776 0.050 0.050 ? 0.000 {?} {3.HN} 8.099 0.050 0.050 ? 0.000 {?} 99996.50000 13056.50000 1 {?} 0 67 {3.HD#} 1.546 0.050 0.050 ? 0.000 {?} {3.HN} 8.099 0.050 0.050 ? 0.000 {?} 70451.00000 9036.25000 1 {?} 0 68 {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} {3.HN} 8.099 0.050 0.050 ? 0.000 {?} 47466.25000 7255.00000 1 {?} 0 69 {2.HN} 8.498 0.050 0.050 ? 0.000 {?} {3.HN} 8.098 0.050 0.050 ? 0.000 {?} 24454.75000 5230.75000 1 {?} 0 70 {2.HN} 8.505 0.050 0.050 ? 0.000 {?} {2.HA} 4.257 0.050 0.050 ? 0.000 {?} 94316.25000 16103.50000 1 {?} 0 71 {3.HN} 8.099 0.050 0.050 ? 0.000 {?} {2.HA} 4.257 0.050 0.050 ? 0.000 {?} 261431.75000 40673.00000 1 {?} 0 72 {2.HN} 8.505 0.050 0.050 ? 0.000 {?} {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} 79783.50000 15263.00000 1 {?} 0 73 {2.HN} 8.505 0.050 0.050 ? 0.000 {?} {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} 9616.00000 2894.50000 1 {?} 0 74 {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} 660712.50000 78402.00000 1 {?} 0 75 {2.HD#} 1.711 0.050 0.050 ? 0.000 {?} {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} 2155787.00000 274142.25000 1 {?} 0 76 {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} {2.HD#} 1.713 0.050 0.050 ? 0.000 {?} 1756355.75000 209210.00000 1 {?} 0 77 {2.HB#} 1.917 0.050 0.050 ? 0.000 {?} {2.HD#} 1.709 0.050 0.050 ? 0.000 {?} 653102.75000 71444.25000 1 {?} 0 78 {2.HD#} 1.709 0.050 0.050 ? 0.000 {?} {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} 682106.25000 76164.25000 1 {?} 0 79 {2.HG#} 1.494 0.050 0.050 ? 0.000 {?} {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} 446762.00000 48127.75000 1 {?} 0 80 {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} {2.HA} 4.257 0.050 0.050 ? 0.000 {?} 378906.00000 46015.00000 1 {?} 0 81 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 82 {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} {2.HA} 4.257 0.050 0.050 ? 0.000 {?} 160663.50000 19504.25000 1 {?} 0 83 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {8.HA} 4.036 0.050 0.050 ? 0.000 {?} 93543.50000 13056.25000 1 {?} 0 84 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {8.HB#} 1.854 0.050 0.050 ? 0.000 {?} 280609.25000 37399.75000 1 {?} 0 85 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {8.HD1#} 0.922 0.050 0.050 ? 0.000 {?} 9670.25000 3472.50000 1 {?} 0 86 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {8.HD2#} 0.979 0.050 0.050 ? 0.000 {?} 25079.50000 6651.75000 1 {?} 0 87 {8.HA} 4.037 0.050 0.050 ? 0.000 {?} {8.HD1#} 0.923 0.050 0.050 ? 0.000 {?} 165158.50000 19385.25000 1 {?} 0 88 {8.HA} 4.037 0.050 0.050 ? 0.000 {?} {8.HB#} 1.853 0.050 0.050 ? 0.000 {?} 94754.25000 12193.50000 1 {?} 0 89 {8.HB#} 1.854 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 198804.00000 27180.00000 1 {?} 0 90 {8.HD2#} 0.979 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 50025.00000 12561.25000 1 {?} 0 91 {8.HD1#} 0.922 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 46013.25000 8951.75000 1 {?} 0 92 {8.HB#} 1.855 0.050 0.050 ? 0.000 {?} {8.HA} 4.036 0.050 0.050 ? 0.000 {?} 209293.75000 24466.75000 1 {?} 0 93 {8.HD2#} 0.979 0.050 0.050 ? 0.000 {?} {8.HA} 4.037 0.050 0.050 ? 0.000 {?} 116884.50000 19103.25000 1 {?} 0 94 {8.HD1#} 0.923 0.050 0.050 ? 0.000 {?} {8.HA} 4.037 0.050 0.050 ? 0.000 {?} 557405.00000 90919.50000 1 {?} 0 95 {8.HB#} 1.853 0.050 0.050 ? 0.000 {?} {8.HD1#} 0.923 0.050 0.050 ? 0.000 {?} 511140.50000 60798.25000 1 {?} 0 96 {8.HB#} 1.853 0.050 0.050 ? 0.000 {?} {8.HD2#} 0.979 0.050 0.050 ? 0.000 {?} 726685.00000 84028.50000 1 {?} 0 97 {8.HD2#} 0.979 0.050 0.050 ? 0.000 {?} {8.HB#} 1.854 0.050 0.050 ? 0.000 {?} 828057.50000 144377.75000 1 {?} 0 98 {8.HD1#} 0.922 0.050 0.050 ? 0.000 {?} {8.HB#} 1.854 0.050 0.050 ? 0.000 {?} 668322.00000 112882.00000 1 {?} 0 99 {7.HN} 7.673 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 255516.25000 37727.75000 1 {?} 0 100 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {7.HN} 7.673 0.050 0.050 ? 0.000 {?} 249382.75000 27013.25000 1 {?} 0 101 {8.HN} 7.804 0.050 0.050 ? 0.000 {?} {5.HN} 7.482 0.050 0.050 ? 0.000 {?} 11407.50000 3041.75000 1 {?} 0 102 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 103 {8.HN} 7.774 0.050 0.050 ? 0.000 {?} {7.HA} 4.372 0.050 0.050 ? 0.000 {?} 34105.75000 3949.75000 1 {?} 0 104 {10.HN} 7.627 0.050 0.050 ? 0.000 {?} {10.HA} 4.092 0.050 0.050 ? 0.000 {?} 378688.50000 52002.50000 1 {?} 0 105 {{1.HT# 11.HN}} 7.436 0.050 0.050 ? 0.000 {?} {{1.HA 11.HA}} 4.241 0.050 0.050 ? 0.000 {?} 260417.00000 41926.75000 1 {?} 0 106 {11.HN} 7.436 0.050 0.050 ? 0.000 {?} {10.HA} 4.094 0.050 0.050 ? 0.000 {?} 53049.75000 11045.75000 1 {?} 0 107 {11.HN} 7.436 0.050 0.050 ? 0.000 {?} {11.HD2#} 0.849 0.050 0.050 ? 0.000 {?} 11897.50000 4793.25000 1 {?} 0 108 {11.HN} 7.436 0.050 0.050 ? 0.000 {?} {11.HD1#} 0.943 0.050 0.050 ? 0.000 {?} 24184.75000 7007.25000 1 {?} 0 109 {11.HA} 4.249 0.050 0.050 ? 0.000 {?} {11.HN} 7.436 0.050 0.050 ? 0.000 {?} 12959.00000 2555.75000 1 {?} 0 110 {11.HD1#} 0.944 0.050 0.050 ? 0.000 {?} {11.HN} 7.436 0.050 0.050 ? 0.000 {?} 33220.25000 5113.00000 1 {?} 0 111 {11.HD2#} 0.850 0.050 0.050 ? 0.000 {?} {11.HN} 7.436 0.050 0.050 ? 0.000 {?} 31111.00000 2964.50000 1 {?} 0 112 {11.HD1#} 0.944 0.050 0.050 ? 0.000 {?} {11.HA} 4.241 0.050 0.050 ? 0.000 {?} 25516.00000 3024.50000 1 {?} 0 113 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 114 {11.HN} 7.437 0.050 0.050 ? 0.000 {?} {11.HB#} 1.795 0.050 0.050 ? 0.000 {?} 318926.50000 45495.50000 1 {?} 0 115 {11.HB#} 1.794 0.050 0.050 ? 0.000 {?} {11.HN} 7.435 0.050 0.050 ? 0.000 {?} 220473.00000 26035.75000 1 {?} 0 116 {11.HB#} 1.796 0.050 0.050 ? 0.000 {?} {11.HA} 4.241 0.050 0.050 ? 0.000 {?} 215941.75000 25005.75000 1 {?} 0 117 {11.HD1#} 0.940 0.050 0.050 ? 0.000 {?} {11.HB#} 1.795 0.050 0.050 ? 0.000 {?} 655147.50000 75769.00000 1 {?} 0 118 {11.HD2#} 0.846 0.050 0.050 ? 0.000 {?} {11.HB#} 1.795 0.050 0.050 ? 0.000 {?} 175413.25000 17315.25000 1 {?} 0 119 {11.HB#} 1.795 0.050 0.050 ? 0.000 {?} {11.HD2#} 0.849 0.050 0.050 ? 0.000 {?} 117587.25000 12008.25000 1 {?} 0 120 {11.HB#} 1.791 0.050 0.050 ? 0.000 {?} {11.HD1#} 0.945 0.050 0.050 ? 0.000 {?} 434349.00000 51747.50000 1 {?} 0 121 {11.HD2#} 0.850 0.050 0.050 ? 0.000 {?} {11.HD1#} 0.944 0.050 0.050 ? 0.000 {?} 2030408.00000 231305.25000 1 {?} 0 122 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 123 {11.HN} 7.435 0.050 0.050 ? 0.000 {?} {10.HN} 7.627 0.050 0.050 ? 0.000 {?} 332674.00000 43167.25000 1 {?} 0 124 {10.HN} 7.627 0.050 0.050 ? 0.000 {?} {11.HN} 7.438 0.050 0.050 ? 0.000 {?} 285599.25000 30689.25000 1 {?} 0 125 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 126 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 127 {5.HN} 7.492 0.050 0.050 ? 0.000 {?} {3.HA} 3.862 0.050 0.050 ? 0.000 {?} 39685.50000 7474.00000 1 {?} 0 128 {10.HA} 4.092 0.050 0.050 ? 0.000 {?} {10.HN} 7.626 0.050 0.050 ? 0.000 {?} 91765.50000 11890.75000 1 {?} 0 129 {8.HA} 4.038 0.050 0.050 ? 0.000 {?} {10.HN} 7.626 0.050 0.050 ? 0.000 {?} 71696.50000 8272.75000 1 {?} 0 130 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 131 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 132 {9.HN} 7.646 0.050 0.050 ? 0.000 {?} {9.HA} 4.251 0.050 0.050 ? 0.000 {?} 188854.75000 28062.00000 1 {?} 0 133 {8.HN} 7.774 0.050 0.050 ? 0.000 {?} {9.HN} 7.646 0.050 0.050 ? 0.000 {?} 276692.75000 32207.00000 1 {?} 0 134 {9.HN} 7.646 0.050 0.050 ? 0.000 {?} {8.HN} 7.774 0.050 0.050 ? 0.000 {?} 200276.25000 14591.50000 1 {?} 0 135 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 136 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 137 {9.HN} 7.645 0.050 0.050 ? 0.000 {?} {9.HB#} 1.876 0.050 0.050 ? 0.000 {?} 352088.75000 39743.50000 1 {?} 0 138 {3.HA} 3.857 0.050 0.050 ? 0.000 {?} {4.HN} 8.002 0.050 0.050 ? 0.000 {?} 111763.50000 15633.50000 1 {?} 0 139 {4.HA} 4.111 0.050 0.050 ? 0.000 {?} {5.HN} 7.493 0.050 0.050 ? 0.000 {?} 27912.50000 5814.00000 1 {?} 0 140 {3.HA} 3.858 0.050 0.050 ? 0.000 {?} {5.HN} 7.492 0.050 0.050 ? 0.000 {?} 11751.75000 2399.25000 1 {?} 0 141 {5.HB#} 3.286 0.050 0.050 ? 0.000 {?} {6.HN} 7.611 0.050 0.050 ? 0.000 {?} 241885.25000 37451.25000 1 {?} 0 142 {6.HN} 7.610 0.050 0.050 ? 0.000 {?} {5.HB#} 3.286 0.050 0.050 ? 0.000 {?} 174112.00000 29377.00000 1 {?} 0 143 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 144 {5.HE1} 9.988 0.050 0.050 ? 0.000 {?} {5.HD1} 7.264 0.050 0.050 ? 0.000 {?} 652174.75000 147888.75000 1 {?} 0 145 {5.HE1} 9.986 0.050 0.050 ? 0.000 {?} {5.HZ2} 7.455 0.050 0.050 ? 0.000 {?} 303872.00000 67587.75000 1 {?} 0 146 {5.HD1} 7.264 0.050 0.050 ? 0.000 {?} {5.HE1} 9.987 0.050 0.050 ? 0.000 {?} 682093.50000 114379.75000 1 {?} 0 147 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 148 {5.HZ2} 7.454 0.050 0.050 ? 0.000 {?} {5.HE1} 9.987 0.050 0.050 ? 0.000 {?} 206945.75000 16981.25000 1 {?} 0 149 {5.HE3} 7.484 0.050 0.050 ? 0.000 {?} {5.HZ3} 7.026 0.050 0.050 ? 0.000 {?} 656025.00000 76537.75000 1 {?} 0 150 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 151 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 152 {5.HZ2} 7.456 0.050 0.050 ? 0.000 {?} {5.HH2} 7.128 0.050 0.050 ? 0.000 {?} 697183.25000 47166.00000 1 {?} 0 153 {5.HH2} 7.128 0.050 0.050 ? 0.000 {?} {5.HZ3} 7.028 0.050 0.050 ? 0.000 {?} 1252538.50000 182883.00000 1 {?} 0 154 {5.HZ3} 7.027 0.050 0.050 ? 0.000 {?} {5.HH2} 7.128 0.050 0.050 ? 0.000 {?} 1156861.50000 153875.50000 1 {?} 0 155 {5.HH2} 7.127 0.050 0.050 ? 0.000 {?} {5.HZ2} 7.455 0.050 0.050 ? 0.000 {?} 886016.25000 126375.25000 1 {?} 0 156 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 157 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 158 {5.HZ3} 7.027 0.050 0.050 ? 0.000 {?} {5.HE3} 7.483 0.050 0.050 ? 0.000 {?} 548265.25000 75110.00000 1 {?} 0 159 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 160 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 161 {5.HN} 7.494 0.050 0.050 ? 0.000 {?} {5.HD1} 7.269 0.050 0.050 ? 0.000 {?} 245760.25000 38236.00000 1 {?} 0 162 {5.HD1} 7.268 0.050 0.050 ? 0.000 {?} {5.HN} 7.493 0.050 0.050 ? 0.000 {?} 593741.50000 156609.25000 1 {?} 0 163 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 164 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 165 {6.HN} 7.613 0.050 0.050 ? 0.000 {?} {5.HD1} 7.269 0.050 0.050 ? 0.000 {?} 91398.25000 14626.00000 1 {?} 0 166 {5.HD1} 7.267 0.050 0.050 ? 0.000 {?} {6.HN} 7.612 0.050 0.050 ? 0.000 {?} 337797.00000 79537.25000 1 {?} 0 167 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} 45764.75000 8810.25000 1 {?} 0 168 {8.HN} 7.775 0.050 0.050 ? 0.000 {?} {7.HB1} 3.209 0.050 0.050 ? 0.000 {?} 48485.50000 7004.25000 1 {?} 0 169 {3.HE#} 3.027 0.050 0.050 ? 0.000 {?} {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} 258540.75000 29617.50000 1 {?} 0 170 {3.HE#} 3.027 0.050 0.050 ? 0.000 {?} {3.HD#} 1.546 0.050 0.050 ? 0.000 {?} 159693.25000 22453.25000 1 {?} 0 171 {3.HE#} 3.027 0.050 0.050 ? 0.000 {?} {3.HB#} 1.776 0.050 0.050 ? 0.000 {?} 178461.50000 20122.50000 1 {?} 0 172 {2.HE#} 3.014 0.050 0.050 ? 0.000 {?} {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} 163218.50000 21230.50000 1 {?} 0 173 {2.HE#} 3.014 0.050 0.050 ? 0.000 {?} {2.HD#} 1.709 0.050 0.050 ? 0.000 {?} 217825.75000 21603.50000 1 {?} 0 174 {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} {2.HE#} 3.014 0.050 0.050 ? 0.000 {?} 13795.75000 3621.00000 1 {?} 0 175 {2.HD#} 1.709 0.050 0.050 ? 0.000 {?} {2.HE#} 3.014 0.050 0.050 ? 0.000 {?} 199454.75000 17688.50000 1 {?} 0 176 {2.HG#} 1.496 0.050 0.050 ? 0.000 {?} {2.HE#} 3.014 0.050 0.050 ? 0.000 {?} 79881.00000 10036.00000 1 {?} 0 177 {3.HN} 8.102 0.050 0.050 ? 0.000 {?} {2.HB#} 1.918 0.050 0.050 ? 0.000 {?} 120965.25000 16931.25000 1 {?} 0 178 {4.HN} 8.007 0.050 0.050 ? 0.000 {?} {2.HB#} 1.917 0.050 0.050 ? 0.000 {?} 24414.25000 5839.75000 1 {?} 0 179 {4.HA} 4.128 0.050 0.050 ? 0.000 {?} {5.HD1} 7.268 0.050 0.050 ? 0.000 {?} 21575.00000 3212.75000 1 {?} 0 180 {6.HA} 3.914 0.050 0.050 ? 0.000 {?} {5.HD1} 7.264 0.050 0.050 ? 0.000 {?} 19012.25000 3107.50000 1 {?} 0 181 {5.HB#} 3.287 0.050 0.050 ? 0.000 {?} {5.HD1} 7.265 0.050 0.050 ? 0.000 {?} 323841.00000 46691.50000 1 {?} 0 182 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 183 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 184 {6.HD#} 3.055 0.050 0.050 ? 0.000 {?} {5.HD1} 7.264 0.050 0.050 ? 0.000 {?} 28965.50000 4246.75000 1 {?} 0 185 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 186 {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} {5.HN} 7.492 0.050 0.050 ? 0.000 {?} 12077.75000 4395.75000 1 {?} 0 187 {7.HB2} 3.120 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 68761.25000 9550.75000 1 {?} 0 188 {7.HB1} 3.209 0.050 0.050 ? 0.000 {?} {8.HN} 7.775 0.050 0.050 ? 0.000 {?} 55188.50000 9168.00000 1 {?} 0 189 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 190 {3.HD#} 1.546 0.050 0.050 ? 0.000 {?} {3.HE#} 3.027 0.050 0.050 ? 0.000 {?} 136691.25000 17259.50000 1 {?} 0 191 {3.HG#} 1.390 0.050 0.050 ? 0.000 {?} {3.HE#} 3.027 0.050 0.050 ? 0.000 {?} 156163.00000 14668.50000 1 {?} 0 192 {3.HB#} 1.775 0.050 0.050 ? 0.000 {?} {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} 617144.25000 71812.50000 1 {?} 0 193 {3.HG#} 1.389 0.050 0.050 ? 0.000 {?} {3.HD#} 1.545 0.050 0.050 ? 0.000 {?} 444699.25000 39337.75000 1 {?} 0 194 {3.HB#} 1.775 0.050 0.050 ? 0.000 {?} {3.HD#} 1.545 0.050 0.050 ? 0.000 {?} 910153.50000 97697.75000 1 {?} 0 195 {3.HD#} 1.545 0.050 0.050 ? 0.000 {?} {3.HB#} 1.777 0.050 0.050 ? 0.000 {?} 1135218.00000 131214.75000 1 {?} 0 196 {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} {3.HB#} 1.777 0.050 0.050 ? 0.000 {?} 683967.50000 77325.50000 1 {?} 0 197 {3.HD#} 1.545 0.050 0.050 ? 0.000 {?} {3.HG#} 1.388 0.050 0.050 ? 0.000 {?} 743973.00000 84570.50000 1 {?} 0 198 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 199 {4.HG} 1.682 0.050 0.050 ? 0.000 {?} {4.HA} 4.113 0.050 0.050 ? 0.000 {?} 282465.00000 33972.50000 1 {?} 0 200 {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} {4.HA} 4.111 0.050 0.050 ? 0.000 {?} 221452.25000 26811.75000 1 {?} 0 201 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 202 {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} {4.HN} 8.000 0.050 0.050 ? 0.000 {?} 158772.25000 19652.50000 1 {?} 0 203 {4.HD2#} 0.906 0.050 0.050 ? 0.000 {?} {4.HN} 8.000 0.050 0.050 ? 0.000 {?} 7467.25000 2760.25000 1 {?} 0 204 {4.HD1#} 0.833 0.050 0.050 ? 0.000 {?} {4.HN} 8.000 0.050 0.050 ? 0.000 {?} 10687.50000 3811.50000 1 {?} 0 205 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 206 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 207 {4.HD2#} 0.907 0.050 0.050 ? 0.000 {?} {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} 511753.25000 62021.00000 1 {?} 0 208 {4.HD1#} 0.834 0.050 0.050 ? 0.000 {?} {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} 425740.75000 67340.25000 1 {?} 0 209 {4.HD2#} 0.908 0.050 0.050 ? 0.000 {?} {4.HG} 1.681 0.050 0.050 ? 0.000 {?} 330380.75000 45156.00000 1 {?} 0 210 {4.HD1#} 0.832 0.050 0.050 ? 0.000 {?} {4.HG} 1.681 0.050 0.050 ? 0.000 {?} 411395.75000 45629.50000 1 {?} 0 211 {4.HG} 1.681 0.050 0.050 ? 0.000 {?} {4.HD1#} 0.833 0.050 0.050 ? 0.000 {?} 254913.75000 29477.00000 1 {?} 0 212 {4.HG} 1.681 0.050 0.050 ? 0.000 {?} {4.HD2#} 0.907 0.050 0.050 ? 0.000 {?} 312589.00000 35747.75000 1 {?} 0 213 {4.HB#} 1.565 0.050 0.050 ? 0.000 {?} {4.HD1#} 0.833 0.050 0.050 ? 0.000 {?} 196178.50000 21016.50000 1 {?} 0 214 {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} {4.HD2#} 0.908 0.050 0.050 ? 0.000 {?} 397271.50000 44718.00000 1 {?} 0 215 {4.HA} 4.110 0.050 0.050 ? 0.000 {?} {4.HG} 1.681 0.050 0.050 ? 0.000 {?} 44032.50000 6070.00000 1 {?} 0 216 {5.HN} 7.493 0.050 0.050 ? 0.000 {?} {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} 160624.00000 26939.00000 1 {?} 0 217 {5.HN} 7.492 0.050 0.050 ? 0.000 {?} {4.HG} 1.680 0.050 0.050 ? 0.000 {?} 157676.00000 25341.00000 1 {?} 0 218 {4.HG} 1.680 0.050 0.050 ? 0.000 {?} {5.HN} 7.492 0.050 0.050 ? 0.000 {?} 130184.25000 16999.75000 1 {?} 0 219 {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} {5.HN} 7.493 0.050 0.050 ? 0.000 {?} 106898.25000 11773.00000 1 {?} 0 220 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 221 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 222 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 223 {5.HD1} 7.265 0.050 0.050 ? 0.000 {?} {5.HB#} 3.287 0.050 0.050 ? 0.000 {?} 360736.00000 65287.00000 1 {?} 0 224 {5.HD1} 7.265 0.050 0.050 ? 0.000 {?} {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} 43263.75000 2391.00000 1 {?} 0 225 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 226 {} 0.000 0.000 0.000 ? 0.000 {?} {} 0.000 0.000 0.000 ? 0.000 {?} 0.00000 0.00000 -1 {?} 0 227 {4.HB#} 1.567 0.050 0.050 ? 0.000 {?} {5.HD1} 7.264 0.050 0.050 ? 0.000 {?} 28953.25000 5641.75000 1 {?} 0 228 {6.HB#} 1.696 0.050 0.050 ? 0.000 {?} {6.HG#} 1.366 0.050 0.050 ? 0.000 {?} 626809.50000 68718.50000 1 {?} 0 229 {6.HG#} 1.364 0.050 0.050 ? 0.000 {?} {6.HB#} 1.698 0.050 0.050 ? 0.000 {?} 620501.75000 68664.25000 1 {?} 0 230 {10.HN} 7.626 0.050 0.050 ? 0.000 {?} {10.HB#} 1.847 0.050 0.050 ? 0.000 {?} 385922.25000 47854.75000 1 {?} 0 231 {10.HN} 7.627 0.050 0.050 ? 0.000 {?} {10.HD#} 1.748 0.050 0.050 ? 0.000 {?} 641036.50000 86187.00000 1 {?} 0 232 {10.HN} 7.630 0.050 0.050 ? 0.000 {?} {10.HG#} 1.533 0.050 0.050 ? 0.000 {?} 172714.75000 22790.50000 1 {?} 0 233 {9.HN} 7.647 0.050 0.050 ? 0.000 {?} {9.HG#} 1.492 0.050 0.050 ? 0.000 {?} 108741.00000 12618.25000 1 {?} 0 234 {9.HN} 7.647 0.050 0.050 ? 0.000 {?} {9.HD#} 1.691 0.050 0.050 ? 0.000 {?} 263121.25000 25050.50000 1 {?} 0 ; 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 H . . 15.00 ppm . . . 4.705 . . 30976 1 2 . . H 1 H . . 15.00 ppm . . . 4.705 . . 30976 1 stop_ save_