data_30483 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30483 _Entry.Title ; Three-Dimensional Structures for mastoparano-MO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-22 _Entry.Accession_date 2018-06-22 _Entry.Last_release_date 2018-08-03 _Entry.Original_release_date 2018-08-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30483 stop_ 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 E. Alves E. S.F. . . 30483 2 L. Rodrigues L. V. . . 30483 3 L. Liao L. M. . . 30483 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAM . 30483 'SDS micelles' . 30483 TOXIN . 30483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30483 spectral_peak_list 4 30483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 30483 '15N chemical shifts' 17 30483 '1H chemical shifts' 127 30483 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 . . 2019-06-21 . original BMRB . 30483 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DUU . 30483 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30483 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Three-Dimensional Structures for mastoparano-L ; _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 E. Alves E. S.F. . . 30483 1 2 L. Rodrigues L. V. . . 30483 1 3 L. Liao L. M. . . 30483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30483 _Assembly.ID 1 _Assembly.Name PHE-LEU-PRO-ILE-ILE-ILE-ASN-LEU-LYS-ALA-LEU-ALA-ALA-LEU-ALA-LYS-LYS-ILE-LEU _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 entity_1 1 $entity_1 A A yes . . . . . . 30483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30483 _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 ; FLPIIINLKALAALAKKILX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2064.685 _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 . PHE . 30483 1 2 . LEU . 30483 1 3 . PRO . 30483 1 4 . ILE . 30483 1 5 . ILE . 30483 1 6 . ILE . 30483 1 7 . ASN . 30483 1 8 . LEU . 30483 1 9 . LYS . 30483 1 10 . ALA . 30483 1 11 . LEU . 30483 1 12 . ALA . 30483 1 13 . ALA . 30483 1 14 . LEU . 30483 1 15 . ALA . 30483 1 16 . LYS . 30483 1 17 . LYS . 30483 1 18 . ILE . 30483 1 19 . LEU . 30483 1 20 . NH2 . 30483 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 . PHE 1 1 30483 1 . LEU 2 2 30483 1 . PRO 3 3 30483 1 . ILE 4 4 30483 1 . ILE 5 5 30483 1 . ILE 6 6 30483 1 . ASN 7 7 30483 1 . LEU 8 8 30483 1 . LYS 9 9 30483 1 . ALA 10 10 30483 1 . LEU 11 11 30483 1 . ALA 12 12 30483 1 . ALA 13 13 30483 1 . LEU 14 14 30483 1 . ALA 15 15 30483 1 . LYS 16 16 30483 1 . LYS 17 17 30483 1 . ILE 18 18 30483 1 . LEU 19 19 30483 1 . NH2 20 20 30483 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 30483 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30483 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 30483 _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 . 'recombinant technology' 'synthetic construct' . . 32630 synthetic construct . . . . . . . . . . 30483 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30483 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30483 NH2 N SMILES ACDLabs 10.04 30483 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30483 NH2 [NH2] SMILES CACTVS 3.341 30483 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30483 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30483 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30483 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30483 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30483 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30483 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30483 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30483 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30483 NH2 2 . SING N HN2 no N 2 . 30483 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30483 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM mastoparano-MO, 100 mM [U-98% 2H] SDS-D25, 5 % v/v [U-98% 2H] TMSP-d4, 90 % v/v H2O, 10 % v/v [U-99% 2H] D2O, 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 mastoparano-MO 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30483 1 2 SDS-D25 '[U-98% 2H]' . . . . . . 100 . . mM . . . . 30483 1 3 TMSP-d4 '[U-98% 2H]' . . . . . . 5 . . '% v/v' . . . . 30483 1 4 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 30483 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 30483 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 30483 _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 30483 1 pressure 1 . atm 30483 1 temperature 298 . K 30483 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30483 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30483 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30483 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30483 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30483 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30483 2 'structure calculation' 30483 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30483 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30483 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30483 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30483 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30483 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30483 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 30483 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30483 _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 AvanceIII . 500 . . . 30483 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 30483 _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 . . . . . . . . . . . . . . . . 30483 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30483 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30483 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30483 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 30483 _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 C 13 TMSP-d4 protons . . . . Hz 0 internal direct 1.0 . . . . . 30483 1 H 1 TMSP-d4 protons . . . . Hz 0 internal direct . . . . . . 30483 1 N 15 formamide nitrogen . . . . Hz 112.5 external indirect . . . . . . 30483 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 30483 _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' . . . 30483 1 2 '2D 1H-1H NOESY' . . . 30483 1 3 '2D 1H-13C HSQC' . . . 30483 1 4 '2D 1H-13C HMQC' . . . 30483 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 PHE H H 1 7.8360 0.0000 . 1 . . . . A 1 PHE H1 . 30483 1 2 . 1 1 1 1 PHE HA H 1 4.4050 0.0000 . 1 . . . . A 1 PHE HA . 30483 1 3 . 1 1 1 1 PHE HB2 H 1 3.1800 0.0000 . 1 . . . . A 1 PHE HB2 . 30483 1 4 . 1 1 1 1 PHE HB3 H 1 3.1970 0.0000 . 1 . . . . A 1 PHE HB3 . 30483 1 5 . 1 1 1 1 PHE HE1 H 1 7.3890 0.0000 . 1 . . . . A 1 PHE HE1 . 30483 1 6 . 1 1 1 1 PHE HE2 H 1 7.2920 0.0000 . 1 . . . . A 1 PHE HE2 . 30483 1 7 . 1 1 1 1 PHE CA C 13 56.9900 0.0000 . 1 . . . . A 1 PHE CA . 30483 1 8 . 1 1 1 1 PHE CB C 13 39.7620 0.0000 . 1 . . . . A 1 PHE CB . 30483 1 9 . 1 1 2 2 LEU H H 1 7.6930 0.0000 . 1 . . . . A 2 LEU H . 30483 1 10 . 1 1 2 2 LEU HA H 1 4.4960 0.0000 . 1 . . . . A 2 LEU HA . 30483 1 11 . 1 1 2 2 LEU HB2 H 1 1.5520 0.0000 . 1 . . . . A 2 LEU HB2 . 30483 1 12 . 1 1 2 2 LEU HB3 H 1 1.6160 0.0000 . 1 . . . . A 2 LEU HB3 . 30483 1 13 . 1 1 2 2 LEU HG H 1 1.5560 0.0000 . 1 . . . . A 2 LEU HG . 30483 1 14 . 1 1 2 2 LEU HD21 H 1 0.8940 0.0000 . 1 . . . . A 2 LEU HD21 . 30483 1 15 . 1 1 2 2 LEU HD22 H 1 0.8940 0.0000 . 1 . . . . A 2 LEU HD22 . 30483 1 16 . 1 1 2 2 LEU HD23 H 1 0.8940 0.0000 . 1 . . . . A 2 LEU HD23 . 30483 1 17 . 1 1 2 2 LEU CA C 13 53.0920 0.0000 . 1 . . . . A 2 LEU CA . 30483 1 18 . 1 1 2 2 LEU CB C 13 41.8090 0.0000 . 1 . . . . A 2 LEU CB . 30483 1 19 . 1 1 2 2 LEU N N 15 123.7980 0.0000 . 1 . . . . A 2 LEU N . 30483 1 20 . 1 1 3 3 PRO HA H 1 4.4870 0.0000 . 1 . . . . A 3 PRO HA . 30483 1 21 . 1 1 3 3 PRO HB2 H 1 2.2390 0.0000 . 1 . . . . A 3 PRO HB2 . 30483 1 22 . 1 1 3 3 PRO HG2 H 1 2.0610 0.0000 . 1 . . . . A 3 PRO HG2 . 30483 1 23 . 1 1 3 3 PRO HD2 H 1 3.6500 0.0000 . 1 . . . . A 3 PRO HD2 . 30483 1 24 . 1 1 3 3 PRO HD3 H 1 3.7650 0.0000 . 1 . . . . A 3 PRO HD3 . 30483 1 25 . 1 1 3 3 PRO CA C 13 64.2040 0.0000 . 1 . . . . A 3 PRO CA . 30483 1 26 . 1 1 4 4 ILE H H 1 7.9020 0.0000 . 1 . . . . A 4 ILE H . 30483 1 27 . 1 1 4 4 ILE HA H 1 4.1290 0.0000 . 1 . . . . A 4 ILE HA . 30483 1 28 . 1 1 4 4 ILE HB H 1 1.9710 0.0000 . 1 . . . . A 4 ILE HB . 30483 1 29 . 1 1 4 4 ILE HG21 H 1 0.9200 0.0000 . 1 . . . . A 4 ILE HG21 . 30483 1 30 . 1 1 4 4 ILE HG22 H 1 0.9200 0.0000 . 1 . . . . A 4 ILE HG22 . 30483 1 31 . 1 1 4 4 ILE HG23 H 1 0.9200 0.0000 . 1 . . . . A 4 ILE HG23 . 30483 1 32 . 1 1 4 4 ILE HD11 H 1 0.8930 0.0000 . 1 . . . . A 4 ILE HD11 . 30483 1 33 . 1 1 4 4 ILE HD12 H 1 0.8930 0.0000 . 1 . . . . A 4 ILE HD12 . 30483 1 34 . 1 1 4 4 ILE HD13 H 1 0.8930 0.0000 . 1 . . . . A 4 ILE HD13 . 30483 1 35 . 1 1 4 4 ILE CA C 13 62.5000 0.0000 . 1 . . . . A 4 ILE CA . 30483 1 36 . 1 1 4 4 ILE CB C 13 38.5240 0.0000 . 1 . . . . A 4 ILE CB . 30483 1 37 . 1 1 4 4 ILE N N 15 120.2940 0.0000 . 1 . . . . A 4 ILE N . 30483 1 38 . 1 1 5 5 ILE H H 1 7.8030 0.0000 . 1 . . . . A 5 ILE H . 30483 1 39 . 1 1 5 5 ILE HA H 1 3.9390 0.0000 . 1 . . . . A 5 ILE HA . 30483 1 40 . 1 1 5 5 ILE HB H 1 2.0380 0.0000 . 1 . . . . A 5 ILE HB . 30483 1 41 . 1 1 5 5 ILE HG21 H 1 0.8650 0.0000 . 1 . . . . A 5 ILE HG21 . 30483 1 42 . 1 1 5 5 ILE HG22 H 1 0.8650 0.0000 . 1 . . . . A 5 ILE HG22 . 30483 1 43 . 1 1 5 5 ILE HG23 H 1 0.8650 0.0000 . 1 . . . . A 5 ILE HG23 . 30483 1 44 . 1 1 5 5 ILE HD11 H 1 0.8580 0.0000 . 1 . . . . A 5 ILE HD11 . 30483 1 45 . 1 1 5 5 ILE HD12 H 1 0.8580 0.0000 . 1 . . . . A 5 ILE HD12 . 30483 1 46 . 1 1 5 5 ILE HD13 H 1 0.8580 0.0000 . 1 . . . . A 5 ILE HD13 . 30483 1 47 . 1 1 5 5 ILE CA C 13 60.7000 0.0000 . 1 . . . . A 5 ILE CA . 30483 1 48 . 1 1 5 5 ILE CB C 13 35.7650 0.0000 . 1 . . . . A 5 ILE CB . 30483 1 49 . 1 1 5 5 ILE N N 15 121.0310 0.0000 . 1 . . . . A 5 ILE N . 30483 1 50 . 1 1 6 6 ILE H H 1 7.7330 0.0000 . 1 . . . . A 6 ILE H . 30483 1 51 . 1 1 6 6 ILE HA H 1 3.8890 0.0000 . 1 . . . . A 6 ILE HA . 30483 1 52 . 1 1 6 6 ILE HB H 1 1.9210 0.0000 . 1 . . . . A 6 ILE HB . 30483 1 53 . 1 1 6 6 ILE HG12 H 1 1.2470 0.0000 . 1 . . . . A 6 ILE HG12 . 30483 1 54 . 1 1 6 6 ILE HG13 H 1 1.2740 0.0000 . 1 . . . . A 6 ILE HG13 . 30483 1 55 . 1 1 6 6 ILE HD11 H 1 0.8890 0.0000 . 1 . . . . A 6 ILE HD11 . 30483 1 56 . 1 1 6 6 ILE HD12 H 1 0.8890 0.0000 . 1 . . . . A 6 ILE HD12 . 30483 1 57 . 1 1 6 6 ILE HD13 H 1 0.8890 0.0000 . 1 . . . . A 6 ILE HD13 . 30483 1 58 . 1 1 6 6 ILE CA C 13 62.6400 0.0000 . 1 . . . . A 6 ILE CA . 30483 1 59 . 1 1 6 6 ILE CB C 13 39.2140 0.0000 . 1 . . . . A 6 ILE CB . 30483 1 60 . 1 1 6 6 ILE N N 15 120.4330 0.0000 . 1 . . . . A 6 ILE N . 30483 1 61 . 1 1 7 7 ASN H H 1 7.8280 0.0000 . 1 . . . . A 7 ASN H . 30483 1 62 . 1 1 7 7 ASN HA H 1 4.7400 0.0000 . 1 . . . . A 7 ASN HA . 30483 1 63 . 1 1 7 7 ASN HB2 H 1 2.8280 0.0000 . 1 . . . . A 7 ASN HB2 . 30483 1 64 . 1 1 7 7 ASN HD21 H 1 7.4860 0.0000 . 1 . . . . A 7 ASN HD21 . 30483 1 65 . 1 1 7 7 ASN HD22 H 1 6.9260 0.0000 . 2 . . . . A 7 ASN HD22 . 30483 1 66 . 1 1 7 7 ASN CB C 13 38.4000 0.0000 . 1 . . . . A 7 ASN CB . 30483 1 67 . 1 1 7 7 ASN N N 15 120.4000 0.0000 . 1 . . . . A 7 ASN N . 30483 1 68 . 1 1 8 8 LEU H H 1 8.4040 0.0000 . 1 . . . . A 8 LEU H . 30483 1 69 . 1 1 8 8 LEU HA H 1 4.0590 0.0000 . 1 . . . . A 8 LEU HA . 30483 1 70 . 1 1 8 8 LEU HB2 H 1 1.9160 0.0000 . 1 . . . . A 8 LEU HB2 . 30483 1 71 . 1 1 8 8 LEU HG H 1 1.4550 0.0000 . 1 . . . . A 8 LEU HG . 30483 1 72 . 1 1 8 8 LEU HD11 H 1 0.9080 0.0000 . 1 . . . . A 8 LEU HD11 . 30483 1 73 . 1 1 8 8 LEU HD12 H 1 0.9080 0.0000 . 1 . . . . A 8 LEU HD12 . 30483 1 74 . 1 1 8 8 LEU HD13 H 1 0.9080 0.0000 . 1 . . . . A 8 LEU HD13 . 30483 1 75 . 1 1 8 8 LEU HD21 H 1 0.8570 0.0000 . 1 . . . . A 8 LEU HD21 . 30483 1 76 . 1 1 8 8 LEU HD22 H 1 0.8570 0.0000 . 1 . . . . A 8 LEU HD22 . 30483 1 77 . 1 1 8 8 LEU HD23 H 1 0.8570 0.0000 . 1 . . . . A 8 LEU HD23 . 30483 1 78 . 1 1 8 8 LEU CA C 13 58.0980 0.0000 . 1 . . . . A 8 LEU CA . 30483 1 79 . 1 1 8 8 LEU CB C 13 41.9040 0.0000 . 1 . . . . A 8 LEU CB . 30483 1 80 . 1 1 8 8 LEU N N 15 121.0020 0.0000 . 1 . . . . A 8 LEU N . 30483 1 81 . 1 1 9 9 LYS H H 1 8.2330 0.0000 . 1 . . . . A 9 LYS H . 30483 1 82 . 1 1 9 9 LYS HA H 1 3.9270 0.0000 . 1 . . . . A 9 LYS HA . 30483 1 83 . 1 1 9 9 LYS HB2 H 1 1.8980 0.0000 . 1 . . . . A 9 LYS HB2 . 30483 1 84 . 1 1 9 9 LYS HG2 H 1 1.4040 0.0000 . 1 . . . . A 9 LYS HG2 . 30483 1 85 . 1 1 9 9 LYS HD2 H 1 1.6930 0.0000 . 1 . . . . A 9 LYS HD2 . 30483 1 86 . 1 1 9 9 LYS HE2 H 1 2.9570 0.0000 . 1 . . . . A 9 LYS HE2 . 30483 1 87 . 1 1 9 9 LYS CA C 13 58.6230 0.0000 . 1 . . . . A 9 LYS CA . 30483 1 88 . 1 1 9 9 LYS CB C 13 32.4150 0.0000 . 1 . . . . A 9 LYS CB . 30483 1 89 . 1 1 9 9 LYS CD C 13 29.4820 0.0000 . 1 . . . . A 9 LYS CD . 30483 1 90 . 1 1 9 9 LYS N N 15 118.3520 0.0000 . 1 . . . . A 9 LYS N . 30483 1 91 . 1 1 10 10 ALA H H 1 7.7350 0.0000 . 1 . . . . A 10 ALA H . 30483 1 92 . 1 1 10 10 ALA HA H 1 4.1900 0.0000 . 1 . . . . A 10 ALA HA . 30483 1 93 . 1 1 10 10 ALA HB1 H 1 1.5210 0.0000 . 1 . . . . A 10 ALA HB1 . 30483 1 94 . 1 1 10 10 ALA HB2 H 1 1.5210 0.0000 . 1 . . . . A 10 ALA HB2 . 30483 1 95 . 1 1 10 10 ALA HB3 H 1 1.5210 0.0000 . 1 . . . . A 10 ALA HB3 . 30483 1 96 . 1 1 10 10 ALA CA C 13 54.7720 0.0000 . 1 . . . . A 10 ALA CA . 30483 1 97 . 1 1 10 10 ALA CB C 13 18.2310 0.0000 . 1 . . . . A 10 ALA CB . 30483 1 98 . 1 1 10 10 ALA N N 15 122.4220 0.0000 . 1 . . . . A 10 ALA N . 30483 1 99 . 1 1 11 11 LEU H H 1 7.9850 0.0000 . 1 . . . . A 11 LEU H . 30483 1 100 . 1 1 11 11 LEU HA H 1 4.0890 0.0000 . 1 . . . . A 11 LEU HA . 30483 1 101 . 1 1 11 11 LEU HB2 H 1 1.8300 0.0000 . 1 . . . . A 11 LEU HB2 . 30483 1 102 . 1 1 11 11 LEU CA C 13 57.8660 0.0000 . 1 . . . . A 11 LEU CA . 30483 1 103 . 1 1 11 11 LEU CB C 13 42.4600 0.0000 . 1 . . . . A 11 LEU CB . 30483 1 104 . 1 1 11 11 LEU N N 15 119.9660 0.0000 . 1 . . . . A 11 LEU N . 30483 1 105 . 1 1 12 12 ALA H H 1 8.3490 0.0000 . 1 . . . . A 12 ALA H . 30483 1 106 . 1 1 12 12 ALA HA H 1 3.9210 0.0000 . 1 . . . . A 12 ALA HA . 30483 1 107 . 1 1 12 12 ALA HB1 H 1 1.4930 0.0000 . 1 . . . . A 12 ALA HB1 . 30483 1 108 . 1 1 12 12 ALA HB2 H 1 1.4930 0.0000 . 1 . . . . A 12 ALA HB2 . 30483 1 109 . 1 1 12 12 ALA HB3 H 1 1.4930 0.0000 . 1 . . . . A 12 ALA HB3 . 30483 1 110 . 1 1 12 12 ALA CA C 13 55.3480 0.0000 . 1 . . . . A 12 ALA CA . 30483 1 111 . 1 1 12 12 ALA CB C 13 18.0900 0.0000 . 1 . . . . A 12 ALA CB . 30483 1 112 . 1 1 12 12 ALA N N 15 121.4800 0.0000 . 1 . . . . A 12 ALA N . 30483 1 113 . 1 1 13 13 ALA H H 1 7.7510 0.0000 . 1 . . . . A 13 ALA H . 30483 1 114 . 1 1 13 13 ALA HA H 1 4.0370 0.0000 . 1 . . . . A 13 ALA HA . 30483 1 115 . 1 1 13 13 ALA HB1 H 1 1.5060 0.0000 . 1 . . . . A 13 ALA HB1 . 30483 1 116 . 1 1 13 13 ALA HB2 H 1 1.5060 0.0000 . 1 . . . . A 13 ALA HB2 . 30483 1 117 . 1 1 13 13 ALA HB3 H 1 1.5060 0.0000 . 1 . . . . A 13 ALA HB3 . 30483 1 118 . 1 1 13 13 ALA CA C 13 54.8610 0.0000 . 1 . . . . A 13 ALA CA . 30483 1 119 . 1 1 13 13 ALA CB C 13 18.1320 0.0000 . 1 . . . . A 13 ALA CB . 30483 1 120 . 1 1 13 13 ALA N N 15 122.4000 0.0000 . 1 . . . . A 13 ALA N . 30483 1 121 . 1 1 14 14 LEU H H 1 7.7140 0.0000 . 1 . . . . A 14 LEU H . 30483 1 122 . 1 1 14 14 LEU HA H 1 4.1180 0.0000 . 1 . . . . A 14 LEU HA . 30483 1 123 . 1 1 14 14 LEU HB2 H 1 1.8650 0.0000 . 1 . . . . A 14 LEU HB2 . 30483 1 124 . 1 1 14 14 LEU HD11 H 1 0.9720 0.0000 . 1 . . . . A 14 LEU HD11 . 30483 1 125 . 1 1 14 14 LEU HD12 H 1 0.9720 0.0000 . 1 . . . . A 14 LEU HD12 . 30483 1 126 . 1 1 14 14 LEU HD13 H 1 0.9720 0.0000 . 1 . . . . A 14 LEU HD13 . 30483 1 127 . 1 1 14 14 LEU HD21 H 1 0.8970 0.0000 . 1 . . . . A 14 LEU HD21 . 30483 1 128 . 1 1 14 14 LEU HD22 H 1 0.8970 0.0000 . 1 . . . . A 14 LEU HD22 . 30483 1 129 . 1 1 14 14 LEU HD23 H 1 0.8970 0.0000 . 1 . . . . A 14 LEU HD23 . 30483 1 130 . 1 1 14 14 LEU CA C 13 57.9130 0.0000 . 1 . . . . A 14 LEU CA . 30483 1 131 . 1 1 14 14 LEU CB C 13 41.9720 0.0000 . 1 . . . . A 14 LEU CB . 30483 1 132 . 1 1 14 14 LEU N N 15 120.0990 0.0000 . 1 . . . . A 14 LEU N . 30483 1 133 . 1 1 15 15 ALA H H 1 8.4060 0.0000 . 1 . . . . A 15 ALA H . 30483 1 134 . 1 1 15 15 ALA HA H 1 3.8940 0.0000 . 1 . . . . A 15 ALA HA . 30483 1 135 . 1 1 15 15 ALA HB1 H 1 1.4610 0.0000 . 1 . . . . A 15 ALA HB1 . 30483 1 136 . 1 1 15 15 ALA HB2 H 1 1.4610 0.0000 . 1 . . . . A 15 ALA HB2 . 30483 1 137 . 1 1 15 15 ALA HB3 H 1 1.4610 0.0000 . 1 . . . . A 15 ALA HB3 . 30483 1 138 . 1 1 15 15 ALA CA C 13 55.2230 0.0000 . 1 . . . . A 15 ALA CA . 30483 1 139 . 1 1 15 15 ALA CB C 13 18.0790 0.0000 . 1 . . . . A 15 ALA CB . 30483 1 140 . 1 1 15 15 ALA N N 15 122.5490 0.0000 . 1 . . . . A 15 ALA N . 30483 1 141 . 1 1 16 16 LYS H H 1 7.9570 0.0000 . 1 . . . . A 16 LYS H . 30483 1 142 . 1 1 16 16 LYS HA H 1 3.9100 0.0000 . 1 . . . . A 16 LYS HA . 30483 1 143 . 1 1 16 16 LYS HB2 H 1 1.9540 0.0000 . 1 . . . . A 16 LYS HB2 . 30483 1 144 . 1 1 16 16 LYS HD2 H 1 1.6980 0.0000 . 1 . . . . A 16 LYS HD2 . 30483 1 145 . 1 1 16 16 LYS HE2 H 1 2.9380 0.0000 . 1 . . . . A 16 LYS HE2 . 30483 1 146 . 1 1 16 16 LYS CA C 13 58.7240 0.0000 . 1 . . . . A 16 LYS CA . 30483 1 147 . 1 1 16 16 LYS CB C 13 32.0950 0.0000 . 1 . . . . A 16 LYS CB . 30483 1 148 . 1 1 16 16 LYS CD C 13 29.5030 0.0000 . 1 . . . . A 16 LYS CD . 30483 1 149 . 1 1 16 16 LYS N N 15 114.4540 0.0000 . 1 . . . . A 16 LYS N . 30483 1 150 . 1 1 17 17 LYS H H 1 7.5410 0.0000 . 1 . . . . A 17 LYS H . 30483 1 151 . 1 1 17 17 LYS HA H 1 4.1460 0.0000 . 1 . . . . A 17 LYS HA . 30483 1 152 . 1 1 17 17 LYS HB2 H 1 2.0080 0.0000 . 1 . . . . A 17 LYS HB2 . 30483 1 153 . 1 1 17 17 LYS HG2 H 1 1.4510 0.0000 . 1 . . . . A 17 LYS HG2 . 30483 1 154 . 1 1 17 17 LYS HD2 H 1 1.6970 0.0000 . 1 . . . . A 17 LYS HD2 . 30483 1 155 . 1 1 17 17 LYS HE2 H 1 2.9720 0.0000 . 1 . . . . A 17 LYS HE2 . 30483 1 156 . 1 1 17 17 LYS CA C 13 58.2120 0.0000 . 1 . . . . A 17 LYS CA . 30483 1 157 . 1 1 17 17 LYS CB C 13 33.0290 0.0000 . 1 . . . . A 17 LYS CB . 30483 1 158 . 1 1 17 17 LYS N N 15 117.1540 0.0000 . 1 . . . . A 17 LYS N . 30483 1 159 . 1 1 18 18 ILE H H 1 7.6470 0.0000 . 1 . . . . A 18 ILE H . 30483 1 160 . 1 1 18 18 ILE HA H 1 4.1500 0.0000 . 1 . . . . A 18 ILE HA . 30483 1 161 . 1 1 18 18 ILE HB H 1 1.8640 0.0000 . 1 . . . . A 18 ILE HB . 30483 1 162 . 1 1 18 18 ILE HG12 H 1 1.3550 0.0000 . 1 . . . . A 18 ILE HG12 . 30483 1 163 . 1 1 18 18 ILE HG13 H 1 1.5730 0.0000 . 1 . . . . A 18 ILE HG13 . 30483 1 164 . 1 1 18 18 ILE HG21 H 1 0.9400 0.0000 . 1 . . . . A 18 ILE HG21 . 30483 1 165 . 1 1 18 18 ILE HG22 H 1 0.9400 0.0000 . 1 . . . . A 18 ILE HG22 . 30483 1 166 . 1 1 18 18 ILE HG23 H 1 0.9400 0.0000 . 1 . . . . A 18 ILE HG23 . 30483 1 167 . 1 1 18 18 ILE HD11 H 1 0.8560 0.0000 . 1 . . . . A 18 ILE HD11 . 30483 1 168 . 1 1 18 18 ILE HD12 H 1 0.8560 0.0000 . 1 . . . . A 18 ILE HD12 . 30483 1 169 . 1 1 18 18 ILE HD13 H 1 0.8560 0.0000 . 1 . . . . A 18 ILE HD13 . 30483 1 170 . 1 1 18 18 ILE CA C 13 62.6760 0.0000 . 1 . . . . A 18 ILE CA . 30483 1 171 . 1 1 18 18 ILE N N 15 115.8310 0.0000 . 1 . . . . A 18 ILE N . 30483 1 172 . 1 1 19 19 LEU HA H 1 4.3880 0.0000 . 1 . . . . A 19 LEU HA . 30483 1 173 . 1 1 19 19 LEU HB2 H 1 1.7870 0.0000 . 1 . . . . A 19 LEU HB2 . 30483 1 174 . 1 1 19 19 LEU HG H 1 1.6190 0.0000 . 1 . . . . A 19 LEU HG . 30483 1 175 . 1 1 19 19 LEU HD21 H 1 0.8940 0.0000 . 1 . . . . A 19 LEU HD21 . 30483 1 176 . 1 1 19 19 LEU HD22 H 1 0.8940 0.0000 . 1 . . . . A 19 LEU HD22 . 30483 1 177 . 1 1 19 19 LEU HD23 H 1 0.8940 0.0000 . 1 . . . . A 19 LEU HD23 . 30483 1 178 . 1 1 19 19 LEU CA C 13 53.7910 0.0000 . 1 . . . . A 19 LEU CA . 30483 1 179 . 1 1 19 19 LEU CB C 13 41.8650 0.0000 . 1 . . . . A 19 LEU CB . 30483 1 180 . 1 1 19 19 LEU CG C 13 26.9010 0.0000 . 1 . . . . A 19 LEU CG . 30483 1 181 . 1 1 19 19 LEU N N 15 121.3700 0.0000 . 1 . . . . A 19 LEU N . 30483 1 182 . 1 1 20 20 NH2 HN1 H 1 7.8340 0.0000 . 1 . . . . A 20 NH2 HN1 . 30483 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 30483 _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 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 1Hx 1Hy tocsy600.nv 8012.82080078 8012.82080078 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {15.H} 8.40274 0.03305 0.04604 ++ {0.0} {} {15.HA} 3.91532 0.03641 0.05977 ++ {0.0} {} 0.0 5.6261 0 {} 0 1 {12.H} 8.33553 0.03180 0.06239 ++ {0.0} {} {12.HA} 3.95106 0.04649 0.08509 ++ {0.0} {} 0.0 8.1054 0 {} 0 2 {13.H} 7.74658 0.04194 0.05662 ++ {0.0} {} {13.HA} 4.04678 0.06283 0.09330 ++ {0.0} {} 0.0 5.3123 0 {} 0 3 {10.H} 7.72863 0.03124 0.05143 ++ {0.0} {} {10.HA} 4.21205 0.05536 0.08677 ++ {0.0} {} 0.0 18.1150 0 {} 0 4 {8.H} 8.39566 0.02724 0.05046 ++ {0.0} {} {8.HA} 4.07397 0.05226 0.10337 ++ {0.0} {} 0.0 8.4971 0 {} 0 5 {16.H} 7.95341 0.02998 0.05157 ++ {0.0} {} {16.HA} 3.93185 0.04369 0.11033 ++ {0.0} {} 0.0 11.8997 0 {} 0 6 {17.H} 7.53960 0.03147 0.08579 ++ {0.0} {} {17.HA} 4.16890 0.05102 0.10486 ++ {0.0} {} 0.0 29.2738 0 {} 0 7 {2.H} 7.69517 0.03129 0.06142 ++ {0.0} {} {2.HA} 4.51346 0.05728 0.11489 ++ {0.0} {} 0.0 21.1124 0 {} 0 8 {1.H1} 7.83628 0.03482 0.07137 ++ {0.0} {} {1.HA} 4.41885 0.04418 0.10318 ++ {0.0} {} 0.0 20.1835 0 {} 0 9 {11.H} 7.95991 0.03438 0.06517 ++ {0.0} {} {11.HA} 4.12652 0.05801 0.08905 ++ {0.0} {} 0.0 2.9429 0 {} 0 10 {19.H} 7.83757 0.03482 0.06911 ++ {0.0} {} {19.HA} 4.40743 0.04418 0.11912 ++ {0.0} {} 0.0 20.1835 0 {} 0 11 {7.H} 7.82828 0.03017 0.04157 ++ {0.0} {} {7.HA} 4.74449 0.04440 0.09291 ++ {0.0} {} 0.0 5.3791 0 {} 0 12 {14.H} 7.70976 0.03124 0.07598 ++ {0.0} {} {14.HA} 4.14290 0.05536 0.12042 ++ {0.0} {} 0.0 18.1150 0 {} 0 13 {9.H} 8.23436 0.03094 0.06161 ++ {0.0} {} {9.HA} 3.93865 0.04047 0.08911 ++ {0.0} {} 0.0 10.0936 0 {} 0 14 {5.H} 7.79199 0.03674 0.06386 ++ {0.0} {} {5.HA} 3.91848 0.05907 0.11207 ++ {0.0} {} 0.0 10.1481 0 {} 0 15 {6.H} 7.72884 0.03088 0.06045 ++ {0.0} {} {6.HA} 3.91335 0.04565 0.10349 ++ {0.0} {} 0.0 10.9221 0 {} 0 16 {4.H} 7.88782 0.03623 0.07230 ++ {0.0} {} {4.HA} 4.14726 0.04530 0.11989 ++ {0.0} {} 0.0 12.7278 0 {} 0 17 {18.H} 7.64435 0.03792 0.07996 ++ {0.0} {} {18.HA} 4.17049 0.05476 0.11778 ++ {0.0} {} 0.0 29.6594 0 {} 0 18 {15.H} 8.40417 0.03015 0.05721 ++ {0.0} {} {15.HB1} 1.46974 0.03792 0.06626 ++ {0.0} {} 0.0 7.7956 0 {} 0 19 {12.H} 8.33550 0.03095 0.05769 ++ {0.0} {} {12.HB1} 1.50592 0.03993 0.08138 ++ {0.0} {} 0.0 10.1567 0 {} 0 20 {8.H} 8.39477 0.02414 0.00976 ++ {0.0} {} {8.HB2} 1.92256 0.07439 0.03300 ++ {0.0} {} 0.0 1.7232 0 {} 0 21 {7.H} 7.82751 0.03247 0.05350 ++ {0.0} {} {7.HB2} 2.82756 0.08477 0.11157 ++ {0.0} {} 0.0 6.6862 0 {} 0 22 {19.H} 7.83440 0.03490 0.07320 ++ {0.0} {} {19.HB2} 1.79532 0.06012 0.11902 ++ {0.0} {} 0.0 13.3358 0 {} 0 23 {19.H} 7.83411 0.03400 0.06168 ++ {0.0} {} {19.HG} 1.62584 0.05258 0.10687 ++ {0.0} {} 0.0 5.5523 0 {} 0 24 {19.H} 7.83090 0.02711 0.03250 ++ {0.0} {} {19.HD21} 0.89407 0.03510 0.03459 ++ {0.0} {} 0.0 1.9417 0 {} 0 25 {13.H} 7.75514 0.04553 0.07072 ++ {0.0} {} {13.HB2} 1.50035 0.05378 0.09183 ++ {0.0} {} 0.0 19.1414 0 {} 0 26 {10.H} 7.72298 0.04553 0.07596 ++ {0.0} {} {10.HB2} 1.53917 0.05378 0.12536 ++ {0.0} {} 0.0 19.1414 0 {} 0 27 {14.H} 7.71230 0.03330 0.04545 ++ {0.0} {} {14.HB2} 1.76945 0.06115 0.10283 ++ {0.0} {} 0.0 3.7151 0 {} 0 28 {14.H} 7.70474 0.04550 0.04143 ++ {0.0} {} {19.HD21} 0.89669 0.04779 0.06508 ++ {0.0} {} 0.0 4.4305 0 {} 0 29 {18.H} 7.64410 0.03538 0.06775 ++ {0.0} {} {18.HB} 1.91565 0.07210 0.11875 ++ {0.0} {} 0.0 7.6705 0 {} 0 30 {18.H} 7.64248 0.02817 0.01420 ++ {0.0} {} {18.HG13} 1.35468 0.07506 0.02036 ++ {0.0} {} 0.0 1.6263 0 {} 0 31 {18.H} 7.64942 0.01276 0.00437 ++ {0.0} {} {18.HG12} 1.57319 0.04323 0.01436 ++ {0.0} {} 0.0 1.5797 0 {} 0 32 {18.H} 7.64577 0.03569 0.02988 ++ {0.0} {} {18.HD11} 0.84991 0.04819 0.07404 ++ {0.0} {} 0.0 15.6718 0 {} 0 33 {18.H} 7.64577 0.03569 0.06550 ++ {0.0} {} {18.HG21} 0.94481 0.04819 0.10448 ++ {0.0} {} 0.0 15.6718 0 {} 0 34 {17.H} 7.55005 0.02885 0.03714 ++ {0.0} {} {17.HE2} 2.97065 0.05679 0.08541 ++ {0.0} {} 0.0 -2.5700 0 {} 0 35 {17.H} 7.53912 0.03471 0.06063 ++ {0.0} {} {17.HB2} 2.02082 0.05292 0.13254 ++ {0.0} {} 0.0 11.9893 0 {} 0 36 {17.H} 7.54173 0.03115 0.06135 ++ {0.0} {} {17.HD2} 1.69676 0.10853 0.13750 ++ {0.0} {} 0.0 6.4580 0 {} 0 37 {17.H} 7.53866 0.02977 0.02965 ++ {0.0} {} {17.HG2} 1.45929 0.10585 0.10541 ++ {0.0} {} 0.0 1.5660 0 {} 0 38 {9.H} 8.23325 0.03324 0.04029 ++ {0.0} {} {9.HB2} 1.90277 0.04988 0.08769 ++ {0.0} {} 0.0 2.9144 0 {} 0 39 {16.H} 7.95181 0.02115 0.01727 ++ {0.0} {} {16.HB2} 1.95339 0.06077 0.04600 ++ {0.0} {} 0.0 1.2679 0 {} 0 40 {16.H} 7.95050 0.03281 0.04023 ++ {0.0} {} {16.HD2} 1.69905 0.04140 0.07631 ++ {0.0} {} 0.0 2.9465 0 {} 0 41 {11.H} 7.95831 0.03208 0.04376 ++ {0.0} {} {11.HB2} 1.83771 0.06016 0.11089 ++ {0.0} {} 0.0 3.3795 0 {} 0 42 {4.H} 7.88616 0.02010 0.02872 ++ {0.0} {} {4.HB} 1.97518 0.07884 0.06659 ++ {0.0} {} 0.0 1.4092 0 {} 0 43 {5.H} 7.79030 0.03148 0.03787 ++ {0.0} {} {5.HB} 2.05144 0.05016 0.09905 ++ {0.0} {} 0.0 3.6067 0 {} 0 44 {5.H} 7.79184 0.04104 0.06016 ++ {0.0} {} {5.HG21} 0.88742 0.04010 0.05034 ++ {0.0} {} 0.0 6.4751 0 {} 0 45 {5.H} 7.79122 0.04104 0.04804 ++ {0.0} {} {5.HD11} 0.85759 0.04010 0.05523 ++ {0.0} {} 0.0 6.4751 0 {} 0 46 {6.H} 7.72494 0.03648 0.05764 ++ {0.0} {} {6.HB} 1.91225 0.07460 0.10455 ++ {0.0} {} 0.0 4.2800 0 {} 0 47 {2.H} 7.69694 0.02817 0.04054 ++ {0.0} {} {2.HB2} 1.61013 0.07506 0.16392 ++ {0.0} {} 0.0 1.6263 0 {} 0 48 {3.HD2} 3.76473 0.03342 0.00579 ++ {0.0} {} {3.HA} 4.51556 0.04559 0.00600 ++ {0.0} {} 0.0 1.5956 0 {} 0 49 {3.HD3} 3.65030 0.03079 0.01459 ++ {0.0} {} {3.HA} 4.51248 0.06596 0.02940 ++ {0.0} {} 0.0 1.9778 0 {} 0 50 {3.HB2} 2.23874 0.03964 0.08115 ++ {0.0} {} {3.HA} 4.50861 0.04159 0.09614 ++ {0.0} {} 0.0 12.2718 0 {} 0 51 {3.HG2} 2.06055 0.05471 0.10144 ++ {0.0} {} {3.HA} 4.50618 0.03981 0.09204 ++ {0.0} {} 0.0 14.2147 0 {} 0 52 {2.HB2} 1.61030 0.05915 0.07810 ++ {0.0} {} {2.HA} 4.51377 0.05564 0.11032 ++ {0.0} {} 0.0 9.5228 0 {} 0 53 {2.HG} 1.55620 0.03313 0.04733 ++ {0.0} {} {2.HA} 4.51453 0.05867 0.10937 ++ {0.0} {} 0.0 9.2224 0 {} 0 54 {2.HD21} 0.89442 0.02871 0.05287 ++ {0.0} {} {2.HA} 4.51351 0.05419 0.11660 ++ {0.0} {} 0.0 19.6107 0 {} 0 55 {1.HB2} 3.19213 0.03653 0.10364 ++ {0.0} {} {1.HA} 4.42043 0.05779 0.12303 ++ {0.0} {} 0.0 33.6429 0 {} 0 56 {19.HB2} 1.78571 0.05014 0.09007 ++ {0.0} {} {19.HA} 4.40126 0.04058 0.10059 ++ {0.0} {} 0.0 16.4082 0 {} 0 57 {19.HG} 1.61738 0.03444 0.07645 ++ {0.0} {} {19.HA} 4.40910 0.03804 0.06510 ++ {0.0} {} 0.0 6.8228 0 {} 0 58 {19.HD21} 0.89074 0.02763 0.05139 ++ {0.0} {} {19.HA} 4.40808 0.04012 0.10326 ++ {0.0} {} 0.0 18.6997 0 {} 0 59 {10.HB1} 1.53373 0.03009 0.05120 ++ {0.0} {} {10.HA} 4.20925 0.05707 0.11854 ++ {0.0} {} 0.0 97.1657 0 {} 0 60 {17.HE2} 2.97179 0.05362 0.07790 ++ {0.0} {} {17.HA} 4.17104 0.07272 0.11352 ++ {0.0} {} 0.0 6.9642 0 {} 0 61 {17.HB2} 2.00977 0.04758 0.10191 ++ {0.0} {} {17.HA} 4.16826 0.05062 0.11909 ++ {0.0} {} 0.0 22.8726 0 {} 0 62 {17.HD2} 1.69740 0.06331 0.06828 ++ {0.0} {} {17.HA} 4.17496 0.05148 0.09852 ++ {0.0} {} 0.0 15.2456 0 {} 0 63 {17.HG2} 1.44291 0.03313 0.05237 ++ {0.0} {} {17.HA} 4.17018 0.03301 0.09862 ++ {0.0} {} 0.0 10.4347 0 {} 0 64 {18.HG21} 0.93495 0.03752 0.04239 ++ {0.0} {} {18.HA} 4.16463 0.05534 0.11650 ++ {0.0} {} 0.0 57.9983 0 {} 0 65 {13.HB1} 1.49641 0.03051 0.06603 ++ {0.0} {} {13.HA} 4.05016 0.04207 0.10288 ++ {0.0} {} 0.0 134.5570 0 {} 0 66 {8.HB2} 1.92896 0.04953 0.07076 ++ {0.0} {} {8.HA} 4.07815 0.05623 0.09739 ++ {0.0} {} 0.0 6.1355 0 {} 0 67 {8.HD21} 0.85721 0.02711 0.03872 ++ {0.0} {} {8.HA} 4.07754 0.05189 0.12392 ++ {0.0} {} 0.0 11.9213 0 {} 0 68 {8.HD11} 0.90820 0.05975 0.04027 ++ {0.0} {} {8.HA} 4.13360 0.06893 0.09527 ++ {0.0} {} 0.0 53.7219 0 {} 0 69 {14.HB2} 1.86135 0.07530 0.07155 ++ {0.0} {} {14.HA} 4.14149 0.05944 0.09762 ++ {0.0} {} 0.0 11.3566 0 {} 0 70 {12.HB1} 1.49359 0.03133 0.06013 ++ {0.0} {} {12.HA} 3.95251 0.05174 0.10624 ++ {0.0} {} 0.0 134.9560 0 {} 0 71 {15.HB1} 1.45573 0.03266 0.05715 ++ {0.0} {} {15.HA} 3.92374 0.04541 0.12119 ++ {0.0} {} 0.0 127.0560 0 {} 0 72 {9.HE2} 2.95688 0.03770 0.08295 ++ {0.0} {} {9.HA} 3.95083 0.05047 0.11719 ++ {0.0} {} 0.0 7.8034 0 {} 0 73 {9.HD2} 1.67841 0.05847 0.10074 ++ {0.0} {} {9.HA} 3.93682 0.03973 0.10439 ++ {0.0} {} 0.0 25.1009 0 {} 0 74 {16.HE2} 2.93836 0.03770 0.08295 ++ {0.0} {} {16.HA} 3.93726 0.05047 0.11719 ++ {0.0} {} 0.0 7.8034 0 {} 0 75 {5.HB} 2.03629 0.05266 0.08151 ++ {0.0} {} {5.HA} 3.91799 0.05791 0.10963 ++ {0.0} {} 0.0 6.5026 0 {} 0 76 {6.HB} 1.90362 0.06933 0.09783 ++ {0.0} {} {6.HA} 3.92923 0.07065 0.14971 ++ {0.0} {} 0.0 18.7795 0 {} 0 77 {6.HG12} 1.27433 0.02711 0.03252 ++ {0.0} {} {6.HA} 3.91719 0.05735 0.05030 ++ {0.0} {} 0.0 2.3033 0 {} 0 78 {6.HG13} 1.24664 0.02711 0.03229 ++ {0.0} {} {6.HA} 3.92432 0.08178 0.07094 ++ {0.0} {} 0.0 2.4000 0 {} 0 79 {5.HG21} 0.84278 0.03504 0.03472 ++ {0.0} {} {5.HA} 3.88410 0.05157 0.06875 ++ {0.0} {} 0.0 79.7821 0 {} 0 80 {} 7.43348 0.03115 0.07157 ++ {0.0} {} {} 1.89735 0.10853 0.16775 ++ {0.0} {} 0.0 6.4580 0 {} 0 81 {4.H} 7.89251 0.01983 0.03776 ++ {0.0} {} {4.HG21} 0.92036 0.04765 0.03861 ++ {0.0} {} 0.0 2.5873 0 {} 0 82 {4.H} 7.89205 0.01983 0.03776 ++ {0.0} {} {4.HD11} 0.89341 0.04765 0.03861 ++ {0.0} {} 0.0 2.5873 0 {} 0 83 {} 1.90470 0.08734 0.10721 ++ {0.0} {} {} 4.16973 0.05077 0.10905 ++ {0.0} {} 0.0 12.9010 0 {} 0 84 {18.HB} 1.76022 0.08734 0.10212 ++ {0.0} {} {18.HA} 4.13858 0.05077 0.10686 ++ {0.0} {} 0.0 12.9010 0 {} 0 85 {6.HD11} 0.88101 0.03504 0.07222 ++ {0.0} {} {6.HA} 3.91661 0.05157 0.12347 ++ {0.0} {} 0.0 79.7821 0 {} 0 86 {8.H} 8.39086 0.03015 0.05118 ++ {0.0} {} {8.HG} 1.45483 0.03792 0.06386 ++ {0.0} {} 0.0 7.7956 0 {} 0 87 {9.HG2} 1.40351 0.03266 0.07031 ++ {0.0} {} {9.HA} 3.93980 0.04541 0.09636 ++ {0.0} {} 0.0 127.0560 0 {} 0 88 {14.HD11} 0.97249 0.02763 0.03446 ++ {0.0} {} {14.HA} 4.14263 0.04012 0.08648 ++ {0.0} {} 0.0 18.6997 0 {} 0 89 {6.H} 7.72808 0.04550 0.06454 ++ {0.0} {} {6.HD11} 0.89669 0.04779 0.08027 ++ {0.0} {} 0.0 4.4305 0 {} 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 . . 8012.820 Hz . . . 4.692 . . 30483 1 2 . . H 1 H . . 8002.124 Hz . . . 4.692 . . 30483 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30483 _Spectral_peak_list.ID 2 _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 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 1Hx 1Hy noesy504.nv 8012.82080078 8012.82080078 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {15.HN} 8.40315 0.02699 0.07225 ++ {0.0} {} {14.HN} 7.74481 0.05488 0.11022 ++ {0.0} {} 80.3086242676 24.8763 0 {} 0 1 {14.HN} 7.70940 0.02616 0.06304 ++ {0.0} {} {15.HN} 8.43161 0.06908 0.15953 ++ {0.0} {} 79.1582946777 23.3858 0 {} 0 2 {16.HN} 7.95621 0.02834 0.06856 ++ {0.0} {} {15.HN} 8.44326 0.05164 0.10699 ++ {0.0} {} 67.4142608643 15.7923 0 {} 0 3 {15.HN} 8.40314 0.02834 0.06796 ++ {0.0} {} {16.HN} 7.98755 0.05164 0.10488 ++ {0.0} {} 49.6531524658 15.7923 0 {} 0 4 {17.HN} 7.53254 0.03201 0.06375 ++ {0.0} {} {16.HN} 7.98844 0.04207 0.09883 ++ {0.0} {} 39.2718315125 14.0144 0 {} 0 5 {16.HN} 7.95352 0.03201 0.06375 ++ {0.0} {} {17.HN} 7.56538 0.04207 0.09883 ++ {0.0} {} 28.324634552 14.0144 0 {} 0 6 {8.HN} 8.39876 0.02375 0.05519 ++ {0.0} {} {7.HN} 7.85554 0.07587 0.10824 ++ {0.0} {} 31.9501419067 19.0499 0 {} 0 7 {7.HN} 7.82590 0.02991 0.05311 ++ {0.0} {} {8.HN} 8.42835 0.06298 0.10739 ++ {0.0} {} 37.5684661865 11.8025 0 {} 0 8 {8.HN} 8.39146 0.02524 0.05257 ++ {0.0} {} {9.HN} 8.26474 0.05697 0.07027 ++ {0.0} {} 11.1545886993 114.4360 0 {} 0 9 {9.HN} 8.23532 0.03252 0.05147 ++ {0.0} {} {8.HN} 8.42803 0.10470 0.17211 ++ {0.0} {} 76.515083313 13.7614 0 {} 0 10 {9.HN} 8.23723 0.03851 0.05807 ++ {0.0} {} {10.HN} 7.75985 0.04970 0.10660 ++ {0.0} {} 44.3763618469 12.6271 0 {} 0 11 {10.HN} 7.72257 0.03135 0.05734 ++ {0.0} {} {9.HN} 8.26575 0.05442 0.10326 ++ {0.0} {} 52.8740501404 15.9122 0 {} 0 12 {11.HN} 7.95829 0.02699 0.11452 ++ {0.0} {} {10.HN} 7.75105 0.04672 0.08998 ++ {0.0} {} 50.6386756897 15.4272 0 {} 0 13 {10.HN} 7.72141 0.04692 0.08025 ++ {0.0} {} {11.HN} 7.98928 0.10740 0.14470 ++ {0.0} {} 252.107452393 28.8416 0 {} 0 14 {18.HN} 7.64146 0.02557 0.06328 ++ {0.0} {} {17.HN} 7.56049 0.09706 0.10561 ++ {0.0} {} 68.0318908691 16.9265 0 {} 0 15 {17.HN} 7.53919 0.03546 0.07981 ++ {0.0} {} {18.HN} 7.67936 0.06155 0.10839 ++ {0.0} {} 198.693939209 112.1690 0 {} 0 16 {19.HN} 7.84118 0.01992 0.02325 ++ {0.0} {} {18.HN} 7.67280 0.05079 0.05928 ++ {0.0} {} 29.9742298126 16.1085 0 {} 0 17 {18.HN} 7.64260 0.03146 0.05084 ++ {0.0} {} {19.HN} 7.86632 0.06790 0.10780 ++ {0.0} {} 111.891914368 26.4067 0 {} 0 18 {13.HN} 7.74244 0.02616 0.05142 ++ {0.0} {} {12.HN} 8.36352 0.06379 0.13566 ++ {0.0} {} 59.9379882812 23.3858 0 {} 0 19 {12.HN} 8.33595 0.02375 0.05739 ++ {0.0} {} {13.HN} 7.77206 0.07587 0.11382 ++ {0.0} {} 64.2016906738 19.0499 0 {} 0 20 {12.HN} 8.33457 0.02318 0.05728 ++ {0.0} {} {11.HN} 7.99432 0.05549 0.12206 ++ {0.0} {} 51.4829864502 16.7657 0 {} 0 21 {11.HN} 7.95915 0.03165 0.05295 ++ {0.0} {} {12.HN} 8.36317 0.09689 0.17477 ++ {0.0} {} 99.3038024902 20.0776 0 {} 0 22 {4.HN} 7.89605 0.03851 0.04959 ++ {0.0} {} {5.HN} 7.84746 0.04970 0.06561 ++ {0.0} {} 34.5691680908 12.6271 0 {} 0 23 {7.HN} 7.83096 0.03851 0.04959 ++ {0.0} {} {6.HN} 8.00392 0.04970 0.06561 ++ {0.0} {} 58.4517669678 12.6271 0 {} 0 24 {15.HN} 8.40685 0.02866 0.09319 ++ {0.0} {} {15.HA} 3.92387 0.07271 0.12627 ++ {0.0} {} 105.674453735 30.3072 0 {} 0 25 {8.HN} 8.39602 0.03043 0.06107 ++ {0.0} {} {8.HA} 4.08879 0.08796 0.12797 ++ {0.0} {} 91.6027984619 16.2300 0 {} 0 26 {15.HN} 8.40550 0.03043 0.06107 ++ {0.0} {} {14.HA} 4.14235 0.08796 0.11734 ++ {0.0} {} 74.5175247192 16.2300 0 {} 0 27 {8.HN} 8.39736 0.03188 0.06472 ++ {0.0} {} {7.HA} 4.74260 0.04700 0.08408 ++ {0.0} {} 21.6157646179 6.5651 0 {} 0 28 {12.HN} 8.33622 0.02615 0.06738 ++ {0.0} {} {12.HA} 3.95219 0.05844 0.11218 ++ {0.0} {} 90.8290252686 28.0805 0 {} 0 29 {12.HN} 8.33721 0.02601 0.04903 ++ {0.0} {} {11.HA} 4.11446 0.11770 0.12646 ++ {0.0} {} 54.2647743225 7.8868 0 {} 0 30 {9.HN} 8.23443 0.03795 0.05947 ++ {0.0} {} {9.HA} 3.93886 0.04460 0.14374 ++ {0.0} {} 36.992603302 16.5062 0 {} 0 31 {9.HN} 8.23390 0.03826 0.06408 ++ {0.0} {} {8.HA} 4.07956 0.07408 0.10159 ++ {0.0} {} 28.0609989166 5.8902 0 {} 0 32 {9.HN} 8.23706 0.03299 0.02664 ++ {0.0} {} {7.HA} 4.74420 0.03895 0.06251 ++ {0.0} {} 3.95810961723 1.8871 0 {} 0 33 {12.HN} 8.33899 0.02601 0.04192 ++ {0.0} {} {10.HA} 4.20360 0.11770 0.10269 ++ {0.0} {} 25.5638771057 7.8868 0 {} 0 34 {16.HN} 7.95460 0.03490 0.11686 ++ {0.0} {} {16.HA} 3.93089 0.04826 0.11581 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 35 {11.HN} 7.95766 0.03542 0.05041 ++ {0.0} {} {11.HA} 4.04015 0.04987 0.06001 ++ {0.0} {} 42.0215835571 2.2601 0 {} 0 36 {11.HN} 7.95847 0.04841 0.14460 ++ {0.0} {} {11.HA} 4.13501 0.05918 0.13682 ++ {0.0} {} 137.040710449 29.7296 0 {} 0 37 {11.HN} 7.96190 0.03025 0.08605 ++ {0.0} {} {11.HA} 4.12955 0.07382 0.18538 ++ {0.0} {} 120.478393555 33.9484 0 {} 0 38 {11.HN} 7.95925 0.05899 0.08746 ++ {0.0} {} {10.HA} 4.20222 0.04185 0.14320 ++ {0.0} {} 20.8914833069 14.0850 0 {} 0 39 {11.HN} 7.95460 0.03490 0.12159 ++ {0.0} {} {9.HA} 3.93089 0.04826 0.12976 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 40 {4.HN} 7.90255 0.05899 0.15090 ++ {0.0} {} {2.HA} 4.54090 0.04185 0.08116 ++ {0.0} {} 8.06597042084 14.0850 0 {} 0 41 {6.HN} 7.72759 0.03025 0.07039 ++ {0.0} {} {6.HA} 3.92475 0.07382 0.15746 ++ {0.0} {} 182.048934937 33.9484 0 {} 0 42 {5.HN} 7.78327 0.03048 0.06507 ++ {0.0} {} {5.HA} 3.92305 0.04318 0.11379 ++ {0.0} {} 37.2923431396 13.4849 0 {} 0 43 {13.HN} 7.74385 0.06175 0.13365 ++ {0.0} {} {13.HA} 4.05446 0.07806 0.13528 ++ {0.0} {} 128.346099854 18.4536 0 {} 0 44 {10.HN} 7.72590 0.02945 0.08605 ++ {0.0} {} {10.HA} 4.20460 0.08301 0.13064 ++ {0.0} {} 129.103347778 28.1768 0 {} 0 45 {10.HN} 7.72336 0.01882 0.04219 ++ {0.0} {} {7.HA} 4.74071 0.04911 0.06664 ++ {0.0} {} 5.31506490707 2.8001 0 {} 0 46 {18.HN} 7.64496 0.04670 0.10321 ++ {0.0} {} {18.HA} 4.17106 0.05529 0.12282 ++ {0.0} {} 121.92729187 23.4212 0 {} 0 47 {18.HN} 7.64413 0.03450 0.06474 ++ {0.0} {} {15.HA} 3.92211 0.05971 0.11400 ++ {0.0} {} 26.5536117554 8.2555 0 {} 0 48 {17.HN} 7.53919 0.02412 0.13489 ++ {0.0} {} {17.HA} 4.16650 0.04980 0.12859 ++ {0.0} {} 95.8790283203 29.0585 0 {} 0 49 {17.HN} 7.53717 0.02141 0.05383 ++ {0.0} {} {16.HA} 3.92776 0.04946 0.11356 ++ {0.0} {} 23.0875396729 11.9022 0 {} 0 50 {2.HN} 7.69926 0.04466 0.08574 ++ {0.0} {} {2.HA} 4.51599 0.05350 0.10326 ++ {0.0} {} 50.2114601135 11.0880 0 {} 0 51 {2.HN} 7.69659 0.02786 0.10874 ++ {0.0} {} {1.HA} 4.42383 0.05251 0.11609 ++ {0.0} {} 81.5333709717 25.7350 0 {} 0 52 {7.HN} 7.82712 0.03169 0.05777 ++ {0.0} {} {7.HA} 4.74338 0.04980 0.09516 ++ {0.0} {} 17.3058776855 5.4592 0 {} 0 53 {7.HN} 7.82787 0.04841 0.15489 ++ {0.0} {} {6.HA} 3.91933 0.05918 0.13682 ++ {0.0} {} 158.624664307 29.7296 0 {} 0 54 {15.HN} 8.40386 0.03850 0.12047 ++ {0.0} {} {15.HB1} 1.47270 0.06005 0.40681 ++ {0.0} {} 257.762359619 48.9916 0 {} 0 55 {12.HN} 8.33558 0.03781 0.12047 ++ {0.0} {} {12.HB1} 1.50697 0.04983 0.13589 ++ {0.0} {} 176.406295776 53.5418 0 {} 0 56 {8.HN} 8.39668 0.02806 0.08605 ++ {0.0} {} {8.HB2} 1.89371 0.11133 0.31460 ++ {0.0} {} 236.297149658 36.8460 0 {} 0 57 {5.HN} 7.79534 0.07984 0.15489 ++ {0.0} {} {4.HA} 4.14153 0.05912 0.09866 ++ {0.0} {} 157.442474365 15.3141 0 {} 0 58 {4.HN} 7.90064 0.05899 0.15117 ++ {0.0} {} {3.HA} 4.51034 0.04185 0.10637 ++ {0.0} {} 48.2725563049 14.0850 0 {} 0 59 {15.HN} 8.40755 0.02615 0.07748 ++ {0.0} {} {12.HA} 3.95097 0.05844 0.11572 ++ {0.0} {} 82.8099441528 28.0805 0 {} 0 60 {16.HN} 7.95678 0.03490 0.06645 ++ {0.0} {} {15.HA} 3.91410 0.04826 0.11211 ++ {0.0} {} 106.008338928 33.6380 0 {} 0 61 {7.HD21} 7.48513 0.04075 0.06908 ++ {0.0} {} {7.HB2} 2.82947 0.08272 0.14595 ++ {0.0} {} 61.3440666199 12.0556 0 {} 0 62 {7.HD22} 6.89503 0.02656 0.07645 ++ {0.0} {} {7.HB2} 2.82788 0.07654 0.15886 ++ {0.0} {} 32.7851371765 9.6434 0 {} 0 63 {7.HD21} 7.48647 0.03392 0.07197 ++ {0.0} {} {7.HD22} 6.92591 0.05624 0.12613 ++ {0.0} {} 143.991744995 47.3064 0 {} 0 64 {7.HD22} 6.89728 0.02338 0.07716 ++ {0.0} {} {7.HD21} 7.51756 0.06355 0.11096 ++ {0.0} {} 157.365646362 48.3381 0 {} 0 65 {7.HD22} 6.89649 0.02069 0.01076 ++ {0.0} {} {10.HB1} 1.54127 0.04121 0.02143 ++ {0.0} {} 2.96998715401 2.9700 0 {} 0 66 {7.HD21} 7.48620 0.05468 0.05620 ++ {0.0} {} {10.HB1} 1.53618 0.10845 0.11157 ++ {0.0} {} 40.9300994873 4.6598 0 {} 0 67 {7.HD22} 6.90304 0.01435 0.01237 ++ {0.0} {} {8.HD11} 0.89987 0.05077 0.04377 ++ {0.0} {} 7.41412210464 3.8629 0 {} 0 68 {7.HD21} 7.48099 0.01538 0.01281 ++ {0.0} {} {8.HD11} 0.90497 0.10011 0.08209 ++ {0.0} {} 16.6713294983 3.7660 0 {} 0 69 {1.HE1} 7.39461 0.03073 0.06728 ++ {0.0} {} {1.HA} 4.42350 0.05504 0.12145 ++ {0.0} {} 48.4730224609 17.3316 0 {} 0 70 {1.HE1} 7.34694 0.01556 0.03113 ++ {0.0} {} {1.HA} 4.42179 0.05442 0.10003 ++ {0.0} {} 7.92674160004 4.2582 0 {} 0 71 {1.HE1} 7.39438 0.03140 0.05184 ++ {0.0} {} {1.HB1} 3.20585 0.06035 0.12691 ++ {0.0} {} 103.104545593 34.2486 0 {} 0 72 {1.HE1} 7.34707 0.00719 0.03767 ++ {0.0} {} {1.HB1} 3.20567 0.06409 0.12056 ++ {0.0} {} 20.8337116241 10.0409 0 {} 0 73 {2.HN} 7.70198 0.02211 0.06986 ++ {0.0} {} {1.HB2} 3.20740 0.05719 0.11293 ++ {0.0} {} 20.3839550018 10.3502 0 {} 0 74 {6.HN} 7.73021 0.03022 0.04652 ++ {0.0} {} {7.HB2} 2.83008 0.06402 0.10037 ++ {0.0} {} 10.5877742767 3.1108 0 {} 0 75 {7.HN} 7.82676 0.03620 0.07455 ++ {0.0} {} {7.HB2} 2.82841 0.07873 0.19407 ++ {0.0} {} 104.417678833 21.5212 0 {} 0 76 {9.HN} 8.23723 0.02060 0.02047 ++ {0.0} {} {7.HB2} 2.82910 0.06966 0.06338 ++ {0.0} {} 4.55655622482 2.1387 0 {} 0 77 {8.HN} 8.39526 0.02796 0.07690 ++ {0.0} {} {7.HB2} 2.82745 0.07878 0.14624 ++ {0.0} {} 36.5373497009 10.9457 0 {} 0 78 {8.HN} 8.39558 0.02329 0.08522 ++ {0.0} {} {8.HD11} 0.89371 0.08620 0.17230 ++ {0.0} {} 68.6549606323 18.3843 0 {} 0 79 {9.HN} 8.23291 0.04016 0.05886 ++ {0.0} {} {8.HD21} 0.87745 0.09312 0.15642 ++ {0.0} {} 55.7933807373 8.6540 0 {} 0 80 {9.HN} 8.23479 0.02919 0.05365 ++ {0.0} {} {8.HG} 1.42636 0.04057 0.14920 ++ {0.0} {} 13.0492925644 6.6554 0 {} 0 81 {9.HN} 8.23482 0.03428 0.06367 ++ {0.0} {} {9.HD2} 1.65457 0.11930 0.17044 ++ {0.0} {} 69.6979293823 11.1124 0 {} 0 82 {9.HN} 8.23395 0.03366 0.18791 ++ {0.0} {} {9.HB2} 1.89592 0.08081 0.23763 ++ {0.0} {} 193.6171875 38.6662 0 {} 0 83 {12.HN} 8.34416 0.02806 0.08605 ++ {0.0} {} {9.HB2} 1.88315 0.11133 0.27217 ++ {0.0} {} 75.2469482422 36.8460 0 {} 0 84 {12.HN} 8.33622 0.02370 0.05580 ++ {0.0} {} {9.HD2} 1.73657 0.12047 0.17211 ++ {0.0} {} 53.4293136597 10.8819 0 {} 0 85 {16.HN} 7.95644 0.03614 0.05163 ++ {0.0} {} {14.HD21} 0.90158 0.07378 0.17426 ++ {0.0} {} 85.1969680786 14.5122 0 {} 0 86 {16.HN} 7.95523 0.03443 0.11592 ++ {0.0} {} {15.HB1} 1.47859 0.12026 0.30979 ++ {0.0} {} 241.133529663 38.9897 0 {} 0 87 {16.HN} 7.95703 0.03145 0.06694 ++ {0.0} {} {17.HD2} 1.69828 0.12047 0.17211 ++ {0.0} {} 170.095275879 24.0585 0 {} 0 88 {11.HN} 7.95713 0.03087 0.13651 ++ {0.0} {} {11.HB2} 1.83597 0.11903 0.24095 ++ {0.0} {} 269.042541504 40.0656 0 {} 0 89 {17.HN} 7.53815 0.02549 0.06186 ++ {0.0} {} {17.HG2} 1.46871 0.07540 0.17212 ++ {0.0} {} 35.2613754272 9.8739 0 {} 0 90 {17.HN} 7.53814 0.02863 0.08605 ++ {0.0} {} {17.HD2} 1.66356 0.11986 0.24095 ++ {0.0} {} 87.1337203979 11.8968 0 {} 0 91 {17.HN} 7.53809 0.02389 0.04342 ++ {0.0} {} {18.HB} 1.83952 0.10952 0.15646 ++ {0.0} {} 35.9208641052 7.7271 0 {} 0 92 {17.HN} 7.53696 0.02495 0.06726 ++ {0.0} {} {17.HB2} 2.00555 0.06995 0.17868 ++ {0.0} {} 127.882675171 38.4801 0 {} 0 93 {17.HN} 7.54229 0.04665 0.05267 ++ {0.0} {} {18.HG21} 0.94733 0.07228 0.10326 ++ {0.0} {} 20.8603916168 4.1303 0 {} 0 94 {17.HN} 7.54147 0.04665 0.05267 ++ {0.0} {} {18.HD11} 0.87268 0.07228 0.10326 ++ {0.0} {} 30.5145511627 4.1303 0 {} 0 95 {17.HN} 7.54147 0.04665 0.05267 ++ {0.0} {} {18.HD11} 0.87268 0.07228 0.10326 ++ {0.0} {} 30.5145511627 4.1303 0 {} 0 96 {1.HE1} 7.39469 0.02834 0.06603 ++ {0.0} {} {2.HD21} 0.89077 0.06720 0.11751 ++ {0.0} {} 33.461101532 10.2510 0 {} 0 97 {1.HE1} 7.34424 0.01801 0.02936 ++ {0.0} {} {2.HD21} 0.89623 0.06052 0.12335 ++ {0.0} {} 17.2371616364 7.5993 0 {} 0 98 {1.HE2} 7.26926 0.01538 0.01927 ++ {0.0} {} {2.HD21} 0.85375 0.10011 0.11799 ++ {0.0} {} 11.5295972824 3.7660 0 {} 0 99 {7.HD22} 6.89970 0.02010 0.03565 ++ {0.0} {} {4.HA} 4.13672 0.04776 0.05899 ++ {0.0} {} 4.52364492416 2.2743 0 {} 0 100 {7.HD21} 7.48592 0.02412 0.03815 ++ {0.0} {} {4.HA} 4.15298 0.04980 0.09265 ++ {0.0} {} 8.54198169708 29.0585 0 {} 0 101 {7.HD22} 6.89207 0.03325 0.01287 ++ {0.0} {} {5.HB} 2.06077 0.03750 0.01451 ++ {0.0} {} 3.6499876976 2.1801 0 {} 0 102 {7.HD21} 7.48517 0.02495 0.06616 ++ {0.0} {} {5.HB} 2.05063 0.06995 0.17168 ++ {0.0} {} 8.45020580292 38.4801 0 {} 0 103 {9.HN} 8.23435 0.03476 0.06850 ++ {0.0} {} {10.HB1} 1.54610 0.10952 0.15646 ++ {0.0} {} 82.9165802002 14.3276 0 {} 0 104 {7.HN} 7.78046 0.02292 0.07823 ++ {0.0} {} {8.HD11} 0.89415 0.06102 0.17239 ++ {0.0} {} 95.2781982422 29.7249 0 {} 0 105 {12.HN} 8.34551 0.02329 0.08368 ++ {0.0} {} {14.HD21} 0.89557 0.08620 0.16104 ++ {0.0} {} 21.9571971893 18.3843 0 {} 0 106 {4.HN} 7.89152 0.03614 0.05163 ++ {0.0} {} {4.HD11} 0.91041 0.04619 0.10494 ++ {0.0} {} 59.546585083 16.8291 0 {} 0 107 {5.HN} 7.82564 0.02292 0.07823 ++ {0.0} {} {5.HD11} 0.89786 0.06102 0.17239 ++ {0.0} {} 117.531158447 29.7249 0 {} 0 108 {6.HN} 7.72544 0.05225 0.12047 ++ {0.0} {} {6.HD11} 0.89263 0.06927 0.18983 ++ {0.0} {} 237.439880371 35.4478 0 {} 0 109 {18.HN} 7.64390 0.03482 0.05929 ++ {0.0} {} {18.HG21} 0.94527 0.05136 0.09872 ++ {0.0} {} 36.0086631775 11.1282 0 {} 0 110 {18.HN} 7.64024 0.03482 0.05929 ++ {0.0} {} {18.HD11} 0.85263 0.05136 0.09872 ++ {0.0} {} 22.736825943 11.1282 0 {} 0 111 {13.HN} 7.73260 0.06657 0.19637 ++ {0.0} {} {12.HB1} 1.52020 0.07751 0.34161 ++ {0.0} {} 748.104003906 87.6095 0 {} 0 112 {12.HN} 8.33748 0.04139 0.07823 ++ {0.0} {} {11.HB2} 1.84678 0.05395 0.20080 ++ {0.0} {} 42.5956573486 10.4293 0 {} 0 113 {4.HN} 7.88879 0.05476 0.07823 ++ {0.0} {} {2.HB1} 1.55235 0.08328 0.12453 ++ {0.0} {} 86.9097061157 8.3285 0 {} 0 114 {4.HN} 7.89214 0.04366 0.15489 ++ {0.0} {} {4.HB} 1.97990 0.07002 0.13372 ++ {0.0} {} 71.4711380005 24.3033 0 {} 0 115 {4.HN} 7.89629 0.04507 0.06533 ++ {0.0} {} {3.HG2} 2.06578 0.08054 0.20225 ++ {0.0} {} 31.8382015228 12.3296 0 {} 0 116 {19.HN} 7.83448 0.03175 0.15489 ++ {0.0} {} {19.HB2} 1.78616 0.06605 0.14888 ++ {0.0} {} 171.994873047 32.7583 0 {} 0 117 {19.HN} 7.84207 0.04366 0.15489 ++ {0.0} {} {19.HG} 1.61753 0.07002 0.13372 ++ {0.0} {} 77.8872833252 24.3033 0 {} 0 118 {7.HN} 7.82986 0.04366 0.15489 ++ {0.0} {} {6.HB} 1.92059 0.07002 0.13372 ++ {0.0} {} 123.91960144 24.3033 0 {} 0 119 {5.HN} 7.78951 0.03397 0.08605 ++ {0.0} {} {5.HB} 2.05578 0.07928 0.15979 ++ {0.0} {} 88.3399963379 15.0611 0 {} 0 120 {6.HN} 7.72497 0.04183 0.07823 ++ {0.0} {} {5.HB} 2.05279 0.07233 0.12073 ++ {0.0} {} 46.2621765137 8.7297 0 {} 0 121 {6.HN} 7.71953 0.04595 0.12047 ++ {0.0} {} {6.HB} 1.89836 0.07916 0.17197 ++ {0.0} {} 277.784973145 43.5949 0 {} 0 122 {18.HN} 7.64420 0.03203 0.06768 ++ {0.0} {} {16.HB2} 1.92024 0.06800 0.13685 ++ {0.0} {} 97.3164291382 21.2287 0 {} 0 123 {18.HN} 7.64390 0.04173 0.12047 ++ {0.0} {} {17.HB2} 2.01961 0.05465 0.10326 ++ {0.0} {} 70.0651931763 14.4416 0 {} 0 124 {18.HN} 7.65177 0.02589 0.13046 ++ {0.0} {} {19.HB2} 1.80325 0.09410 0.15646 ++ {0.0} {} 19.4439735413 25.6135 0 {} 0 125 {18.HN} 7.64313 0.03433 0.04904 ++ {0.0} {} {18.HG12} 1.56765 0.07419 0.12729 ++ {0.0} {} 45.0468292236 8.7070 0 {} 0 126 {10.HN} 7.70646 0.06657 0.19637 ++ {0.0} {} {10.HB1} 1.56029 0.07751 0.34161 ++ {0.0} {} 546.23828125 87.6095 0 {} 0 127 {18.HN} 7.64534 0.03318 0.05945 ++ {0.0} {} {18.HG11} 1.35154 0.05445 0.10779 ++ {0.0} {} 33.6784973145 9.9768 0 {} 0 128 {18.HN} 7.64285 0.03318 0.05945 ++ {0.0} {} {15.HB1} 1.47412 0.05445 0.10779 ++ {0.0} {} 14.491733551 9.9768 0 {} 0 129 {19.HN} 7.83295 0.07984 0.07843 ++ {0.0} {} {18.HA} 4.16526 0.05912 0.14118 ++ {0.0} {} 130.6144104 15.3141 0 {} 0 130 {19.HN} 7.83702 0.03048 0.07029 ++ {0.0} {} {19.HA} 4.39341 0.04318 0.10139 ++ {0.0} {} 27.6215248108 13.4849 0 {} 0 131 {1.HT1} 7.82810 0.03048 0.06194 ++ {0.0} {} {3.HA} 4.46862 0.04318 0.10139 ++ {0.0} {} 5.64407300949 13.4849 0 {} 0 132 {1.HA} 4.40271 0.04288 0.04564 ++ {0.0} {} {2.HN} 7.73452 0.05652 0.08412 ++ {0.0} {} 15.7710084915 3.0978 0 {} 0 133 {17.HA} 4.14420 0.03436 0.08226 ++ {0.0} {} {17.HN} 7.56879 0.03767 0.09363 ++ {0.0} {} 26.429561615 10.6084 0 {} 0 134 {16.HA} 3.90827 0.03186 0.06942 ++ {0.0} {} {17.HN} 7.56767 0.03564 0.08843 ++ {0.0} {} 16.5096168518 7.2641 0 {} 0 135 {6.HA} 3.90259 0.06459 0.12580 ++ {0.0} {} {6.HN} 7.76218 0.07228 0.10326 ++ {0.0} {} 245.724151611 27.4009 0 {} 0 136 {6.HA} 3.89962 0.04811 0.09306 ++ {0.0} {} {7.HN} 7.85174 0.02658 0.12874 ++ {0.0} {} 80.0445556641 25.3613 0 {} 0 137 {15.HA} 3.91367 0.04203 0.09915 ++ {0.0} {} {16.HN} 7.98877 0.06383 0.13460 ++ {0.0} {} 154.871932983 30.8609 0 {} 0 138 {9.HA} 3.92001 0.04015 0.07953 ++ {0.0} {} {9.HN} 8.26810 0.04761 0.10056 ++ {0.0} {} 49.0890617371 15.5639 0 {} 0 139 {12.HA} 3.93271 0.04101 0.07003 ++ {0.0} {} {12.HN} 8.37156 0.06179 0.13199 ++ {0.0} {} 134.05255127 26.1716 0 {} 0 140 {15.HA} 3.90049 0.04101 0.07617 ++ {0.0} {} {15.HN} 8.43552 0.06179 0.15490 ++ {0.0} {} 105.309165955 26.1716 0 {} 0 141 {14.HA} 4.11754 0.04522 0.07653 ++ {0.0} {} {14.HN} 7.74872 0.05870 0.10826 ++ {0.0} {} 90.3046875 16.5036 0 {} 0 142 {10.HA} 4.19048 0.03411 0.09872 ++ {0.0} {} {10.HN} 7.75953 0.05646 0.09536 ++ {0.0} {} 30.5249996185 8.0750 0 {} 0 143 {11.HA} 4.11196 0.04210 0.06838 ++ {0.0} {} {11.HN} 7.99169 0.07730 0.11376 ++ {0.0} {} 73.9020004272 13.2393 0 {} 0 144 {13.HA} 4.04307 0.04892 0.07217 ++ {0.0} {} {11.HN} 7.99095 0.06303 0.11228 ++ {0.0} {} 53.9849777222 9.7538 0 {} 0 145 {8.HA} 4.05503 0.04696 0.06642 ++ {0.0} {} {9.HN} 8.26639 0.04200 0.07340 ++ {0.0} {} 9.32405281067 3.0571 0 {} 0 146 {8.HA} 4.05015 0.03497 0.06454 ++ {0.0} {} {8.HN} 8.42708 0.07849 0.16261 ++ {0.0} {} 48.2556114197 8.9016 0 {} 0 147 {14.HA} 4.11774 0.01683 0.06293 ++ {0.0} {} {15.HN} 8.42997 0.07285 0.11927 ++ {0.0} {} 16.0760631561 7.5644 0 {} 0 148 {13.HA} 4.03823 0.03633 0.08605 ++ {0.0} {} {13.HN} 7.77164 0.08390 0.16774 ++ {0.0} {} 86.4600372314 15.8698 0 {} 0 149 {10.HA} 4.18612 0.04210 0.05747 ++ {0.0} {} {11.HN} 7.98474 0.07730 0.10849 ++ {0.0} {} 18.421918869 13.2393 0 {} 0 150 {1.HB1} 3.18822 0.02759 0.09206 ++ {0.0} {} {1.HE1} 7.42518 0.05660 0.12807 ++ {0.0} {} 75.0797958374 23.7151 0 {} 0 151 {1.HB2} 3.18885 0.02853 0.09197 ++ {0.0} {} {2.HN} 7.73299 0.06886 0.13064 ++ {0.0} {} 38.4802284241 10.9489 0 {} 0 152 {7.HB2} 2.81495 0.04476 0.12604 ++ {0.0} {} {7.HN} 7.85956 0.06661 0.13443 ++ {0.0} {} 85.3869018555 15.8318 0 {} 0 153 {9.HE2} 2.94367 0.05895 0.16053 ++ {0.0} {} {7.HD21} 7.46748 0.04822 0.11819 ++ {0.0} {} 187.398361206 40.3525 0 {} 0 154 {7.HB2} 2.81573 0.03565 0.11381 ++ {0.0} {} {7.HD21} 7.51798 0.05222 0.10348 ++ {0.0} {} 27.7540550232 8.1881 0 {} 0 155 {7.HB2} 2.81922 0.03625 0.05148 ++ {0.0} {} {6.H} 7.75285 0.03280 0.06923 ++ {0.0} {} 6.45615625381 2.8136 0 {} 0 156 {7.HB2} 2.81521 0.03979 0.09824 ++ {0.0} {} {8.HN} 8.42980 0.05666 0.10159 ++ {0.0} {} 39.7714881897 8.3811 0 {} 0 157 {3.HB2} 2.24074 0.05544 0.06478 ++ {0.0} {} {4.HN} 7.93264 0.08286 0.11598 ++ {0.0} {} 23.1472549438 3.0287 0 {} 0 158 {17.HB2} 2.00888 0.05247 0.11533 ++ {0.0} {} {17.HN} 7.56697 0.03948 0.09323 ++ {0.0} {} 70.0050430298 21.2911 0 {} 0 159 {18.HB} 1.90114 0.07851 0.11496 ++ {0.0} {} {18.HN} 7.67435 0.07685 0.10312 ++ {0.0} {} 108.546554565 28.8829 0 {} 0 160 {17.HD2} 1.67789 0.04974 0.12247 ++ {0.0} {} {17.HN} 7.56332 0.04735 0.10330 ++ {0.0} {} 39.9841957092 14.4541 0 {} 0 161 {9.HD2} 1.66933 0.04974 0.14530 ++ {0.0} {} {7.HD21} 7.46599 0.04735 0.10145 ++ {0.0} {} 64.6176071167 14.4541 0 {} 0 162 {17.HB2} 2.00603 0.05247 0.09413 ++ {0.0} {} {18.HN} 7.67125 0.03948 0.11544 ++ {0.0} {} 38.0644416809 21.2911 0 {} 0 163 {5.HB} 2.04013 0.06672 0.12047 ++ {0.0} {} {5.HN} 7.82252 0.06216 0.17211 ++ {0.0} {} 104.217010498 13.7634 0 {} 0 164 {3.HG2} 2.05271 0.06938 0.10256 ++ {0.0} {} {4.HN} 7.93633 0.12047 0.17211 ++ {0.0} {} 100.51525116 7.3360 0 {} 0 165 {16.HB2} 1.92608 0.08433 0.12047 ++ {0.0} {} {16.HN} 7.98358 0.05693 0.12678 ++ {0.0} {} 146.55166626 14.3420 0 {} 0 166 {11.HB2} 1.83269 0.07636 0.15489 ++ {0.0} {} {11.HN} 7.99147 0.06101 0.14786 ++ {0.0} {} 240.45942688 25.2293 0 {} 0 167 {16.HD2} 1.70992 0.06024 0.10812 ++ {0.0} {} {16.HN} 7.99265 0.05776 0.14920 ++ {0.0} {} 111.757247925 15.6775 0 {} 0 168 {10.HB1} 1.52715 0.03614 0.05163 ++ {0.0} {} {11.HN} 7.99205 0.07989 0.14220 ++ {0.0} {} 129.683181763 22.5598 0 {} 0 169 {15.HB1} 1.45271 0.01147 0.07662 ++ {0.0} {} {16.HN} 7.98793 0.06187 0.12905 ++ {0.0} {} 49.2712364197 24.7944 0 {} 0 170 {12.HB1} 1.49431 0.03554 0.16068 ++ {0.0} {} {13.HN} 7.77041 0.08632 0.20265 ++ {0.0} {} 472.548492432 90.9779 0 {} 0 171 {2.HB2} 1.61002 0.02243 0.10149 ++ {0.0} {} {1.HT1} 7.86254 0.08379 0.15646 ++ {0.0} {} 23.5338954926 10.3620 0 {} 0 172 {19.HB2} 1.78502 0.05449 0.14770 ++ {0.0} {} {19.HN} 7.86488 0.06260 0.15646 ++ {0.0} {} 144.998260498 23.3883 0 {} 0 173 {6.HB} 1.90783 0.05305 0.17211 ++ {0.0} {} {7.HN} 7.86138 0.06404 0.15646 ++ {0.0} {} 121.313682556 17.2385 0 {} 0 174 {14.HB2} 1.76145 0.06940 0.15489 ++ {0.0} {} {13.HN} 7.74292 0.06317 0.12948 ++ {0.0} {} 190.576004028 22.4426 0 {} 0 175 {9.HB2} 1.87668 0.07851 0.15489 ++ {0.0} {} {10.HN} 7.75035 0.07685 0.17211 ++ {0.0} {} 289.660064697 28.8829 0 {} 0 176 {18.HG11} 1.34060 0.07131 0.09390 ++ {0.0} {} {18.HN} 7.67595 0.06186 0.10354 ++ {0.0} {} 49.9776077271 5.8708 0 {} 0 177 {8.HB2} 1.88128 0.06246 0.17623 ++ {0.0} {} {9.HN} 8.26729 0.06399 0.13535 ++ {0.0} {} 140.52003479 22.2151 0 {} 0 178 {14.HB2} 1.87266 0.07020 0.12849 ++ {0.0} {} {15.HN} 8.42918 0.07513 0.12552 ++ {0.0} {} 221.681610107 23.2638 0 {} 0 179 {14.HB2} 1.76483 0.10843 0.15489 ++ {0.0} {} {15.HN} 8.43234 0.08563 0.11801 ++ {0.0} {} 171.991104126 12.1001 0 {} 0 180 {6.HG21} 1.61332 0.03614 0.05163 ++ {0.0} {} {9.HN} 8.27383 0.05933 0.09950 ++ {0.0} {} 29.3386039734 5.9958 0 {} 0 181 {9.HD2} 1.66323 0.03614 0.05163 ++ {0.0} {} {9.HN} 8.27151 0.05933 0.09950 ++ {0.0} {} 28.3959770203 5.9958 0 {} 0 182 {10.HB1} 1.52401 0.03322 0.07891 ++ {0.0} {} {9.HN} 8.26983 0.05952 0.10227 ++ {0.0} {} 28.5107555389 52.7704 0 {} 0 183 {15.HB1} 1.44986 0.03322 0.09278 ++ {0.0} {} {15.HN} 8.44594 0.05952 0.12414 ++ {0.0} {} 100.169891357 52.7704 0 {} 0 184 {12.HB1} 1.49264 0.03322 0.07886 ++ {0.0} {} {12.HN} 8.36947 0.05952 0.12975 ++ {0.0} {} 163.095291138 52.7704 0 {} 0 185 {2.HB2} 1.57180 0.02076 0.03806 ++ {0.0} {} {9.HN} 8.24430 0.04880 0.10592 ++ {0.0} {} 10.3701839447 4.8209 0 {} 0 186 {5.HD11} 0.88141 0.03719 0.08605 ++ {0.0} {} {5.HN} 7.76474 0.12047 0.17211 ++ {0.0} {} 345.395111084 36.6417 0 {} 0 187 {6.HD11} 0.88854 0.03719 0.08605 ++ {0.0} {} {7.HN} 7.85048 0.12047 0.17211 ++ {0.0} {} 345.012664795 36.6417 0 {} 0 188 {8.HD21} 0.88361 0.04920 0.05201 ++ {0.0} {} {9.HN} 8.24798 0.05019 0.09478 ++ {0.0} {} 21.9706573486 5.2994 0 {} 0 189 {8.HD11} 0.92651 0.02076 0.04370 ++ {0.0} {} {9.HN} 8.26747 0.04880 0.08561 ++ {0.0} {} 9.29786872864 4.8209 0 {} 0 190 {8.HD11} 0.91636 0.05031 0.04938 ++ {0.0} {} {8.HN} 8.42976 0.06715 0.13610 ++ {0.0} {} 81.3928527832 15.3840 0 {} 0 191 {14.HD21} 0.85005 0.03567 0.05096 ++ {0.0} {} {15.HN} 8.42797 0.06620 0.12120 ++ {0.0} {} 55.0623207092 12.4642 0 {} 0 192 {14.HD11} 0.96939 0.01958 0.03835 ++ {0.0} {} {15.HN} 8.43172 0.05909 0.09332 ++ {0.0} {} 7.63375997543 3.7906 0 {} 0 193 {18.HG21} 0.93560 0.03719 0.04745 ++ {0.0} {} {18.HN} 7.67205 0.12047 0.10964 ++ {0.0} {} 87.8110961914 36.6417 0 {} 0 194 {14.HD11} 0.96598 0.03719 0.05501 ++ {0.0} {} {14.HN} 7.76266 0.12047 0.13848 ++ {0.0} {} 54.5731315613 36.6417 0 {} 0 195 {18.HG21} 0.92134 0.03719 0.07158 ++ {0.0} {} {16.HN} 7.99415 0.12047 0.14270 ++ {0.0} {} 160.094070435 36.6417 0 {} 0 196 {18.HA} 4.14922 0.03556 0.06834 ++ {0.0} {} {18.HN} 7.67703 0.07679 0.15646 ++ {0.0} {} 62.0480728149 12.0151 0 {} 0 197 {3.HD2} 3.77018 0.06236 0.09919 ++ {0.0} {} {2.HA} 4.51557 0.06497 0.11955 ++ {0.0} {} 189.016952515 33.9969 0 {} 0 198 {1.HB1} 3.19078 0.05735 0.09733 ++ {0.0} {} {1.HA} 4.42421 0.05188 0.10623 ++ {0.0} {} 105.349723816 21.0000 0 {} 0 199 {7.HB2} 2.81178 0.04033 0.10325 ++ {0.0} {} {7.HA} 4.74337 0.04437 0.11805 ++ {0.0} {} 25.5419979095 10.1746 0 {} 0 200 {3.HB2} 2.24191 0.05128 0.10954 ++ {0.0} {} {3.HA} 4.51078 0.04015 0.10553 ++ {0.0} {} 67.7542190552 22.1187 0 {} 0 201 {3.HG2} 2.05440 0.05573 0.12339 ++ {0.0} {} {3.HA} 4.51171 0.04246 0.11814 ++ {0.0} {} 110.208854675 32.4477 0 {} 0 202 {19.HB2} 1.78256 0.03836 0.10763 ++ {0.0} {} {19.HA} 4.40771 0.03753 0.12403 ++ {0.0} {} 44.837348938 17.3955 0 {} 0 203 {19.HG} 1.61161 0.04799 0.09348 ++ {0.0} {} {19.HA} 4.41043 0.03759 0.09388 ++ {0.0} {} 43.3523254395 12.3573 0 {} 0 204 {2.HB1} 1.56569 0.11227 0.16818 ++ {0.0} {} {2.HA} 4.51316 0.04608 0.09674 ++ {0.0} {} 105.851844788 13.8894 0 {} 0 205 {7.HB2} 2.81462 0.03357 0.07209 ++ {0.0} {} {10.HA} 4.14387 0.07386 0.10210 ++ {0.0} {} 33.8685112 6.5438 0 {} 0 206 {17.HE2} 2.97302 0.02959 0.06998 ++ {0.0} {} {17.HA} 4.14804 0.04814 0.09020 ++ {0.0} {} 19.337387085 5.5911 0 {} 0 207 {16.HE2} 2.94066 0.03455 0.07085 ++ {0.0} {} {15.HA} 3.93151 0.04502 0.08407 ++ {0.0} {} 9.23776054382 3.6636 0 {} 0 208 {7.HB2} 2.81016 0.01740 0.05954 ++ {0.0} {} {6.HA} 3.91509 0.04366 0.07370 ++ {0.0} {} 2.84017801285 2.8402 0 {} 0 209 {3.HB2} 2.24075 0.04345 0.07203 ++ {0.0} {} {3.HD2} 3.78945 0.05278 0.11980 ++ {0.0} {} 23.9848213196 6.4684 0 {} 0 210 {3.HG2} 2.05345 0.05063 0.12319 ++ {0.0} {} {3.HD2} 3.79085 0.05022 0.15646 ++ {0.0} {} 105.299682617 23.2989 0 {} 0 211 {5.HB} 2.03888 0.07666 0.10952 ++ {0.0} {} {5.HA} 3.91904 0.05172 0.10343 ++ {0.0} {} 88.4561538696 11.2897 0 {} 0 212 {9.HB2} 1.89918 0.09157 0.17299 ++ {0.0} {} {9.HA} 3.92970 0.05248 0.13783 ++ {0.0} {} 482.207733154 50.8527 0 {} 0 213 {17.HD2} 1.67329 0.05259 0.14081 ++ {0.0} {} {16.HA} 3.93560 0.04185 0.11055 ++ {0.0} {} 95.3269882202 24.2182 0 {} 0 214 {12.HB1} 1.49070 0.03175 0.10495 ++ {0.0} {} {12.HA} 3.95072 0.05288 0.12789 ++ {0.0} {} 379.936828613 117.9170 0 {} 0 215 {10.HB1} 1.52509 0.04796 0.11505 ++ {0.0} {} {10.HA} 4.20677 0.07756 0.15630 ++ {0.0} {} 352.685852051 55.8027 0 {} 0 216 {13.HB1} 1.49186 0.03771 0.14441 ++ {0.0} {} {13.HA} 4.05334 0.05094 0.09388 ++ {0.0} {} 282.074890137 87.6727 0 {} 0 217 {19.HB2} 1.76558 0.11580 0.14081 ++ {0.0} {} {18.HA} 4.13459 0.05120 0.20536 ++ {0.0} {} 488.820831299 40.2823 0 {} 0 218 {14.HB2} 1.86618 0.07666 0.10952 ++ {0.0} {} {14.HA} 4.13651 0.06606 0.22707 ++ {0.0} {} 386.530395508 35.3069 0 {} 0 219 {14.HB2} 1.86618 0.07666 0.10952 ++ {0.0} {} {14.HA} 4.13651 0.06606 0.22707 ++ {0.0} {} 386.530395508 35.3069 0 {} 0 220 {17.HB2} 2.01011 0.06037 0.14081 ++ {0.0} {} {17.HA} 4.16556 0.04697 0.12457 ++ {0.0} {} 200.973358154 43.6134 0 {} 0 221 {5.HG21} 0.88128 0.05243 0.10779 ++ {0.0} {} {5.HA} 3.91827 0.04863 0.14747 ++ {0.0} {} 345.83392334 84.8022 0 {} 0 222 {18.HG21} 0.96138 0.03286 0.05839 ++ {0.0} {} {18.HA} 4.13975 0.05983 0.13782 ++ {0.0} {} 143.862136841 40.1535 0 {} 0 223 {4.HG21} 0.91268 0.05320 0.06940 ++ {0.0} {} {4.HA} 4.14024 0.06532 0.11633 ++ {0.0} {} 541.600524902 78.0909 0 {} 0 224 {15.HB1} 1.44589 0.08040 0.15889 ++ {0.0} {} {16.HE2} 2.97215 0.05064 0.16516 ++ {0.0} {} 89.2465209961 9.9081 0 {} 0 225 {16.HD2} 1.66197 0.08095 0.18320 ++ {0.0} {} {16.HE2} 2.95892 0.08945 0.16443 ++ {0.0} {} 300.141357422 30.7918 0 {} 0 226 {7.HB2} 2.81547 0.04342 0.07445 ++ {0.0} {} {8.HB2} 1.90226 0.07779 0.16352 ++ {0.0} {} 26.9856090546 4.0364 0 {} 0 227 {9.HE2} 2.94546 0.04520 0.07076 ++ {0.0} {} {8.HB2} 1.89549 0.06819 0.16238 ++ {0.0} {} 29.9817256927 4.9640 0 {} 0 228 {2.HB2} 1.58568 0.03286 0.11437 ++ {0.0} {} {2.HD21} 0.90111 0.10064 0.19141 ++ {0.0} {} 578.16784668 95.6866 0 {} 0 229 {19.HB2} 1.77581 0.07560 0.10952 ++ {0.0} {} {19.HD21} 0.90701 0.05202 0.18482 ++ {0.0} {} 1032.51782227 130.5280 0 {} 0 230 {14.HB2} 1.91119 0.03286 0.12342 ++ {0.0} {} {14.HD21} 0.91208 0.09286 0.20509 ++ {0.0} {} 627.445556641 80.0020 0 {} 0 231 {16.HE2} 2.94986 0.06671 0.11705 ++ {0.0} {} {15.HB1} 1.46498 0.10385 0.18215 ++ {0.0} {} 181.627456665 13.7858 0 {} 0 232 {16.HE2} 2.93805 0.05333 0.13877 ++ {0.0} {} {16.HD2} 1.69271 0.04921 0.15769 ++ {0.0} {} 167.040252686 34.3319 0 {} 0 233 {3.HD2} 3.76842 0.03234 0.06777 ++ {0.0} {} {2.HB1} 1.55704 0.06552 0.19217 ++ {0.0} {} 43.9962654114 7.0296 0 {} 0 234 {3.HD2} 3.76242 0.03008 0.10308 ++ {0.0} {} {2.HD21} 0.90191 0.04389 0.12995 ++ {0.0} {} 32.3127441406 15.3207 0 {} 0 235 {6.HA} 3.89777 0.04018 0.10707 ++ {0.0} {} {6.HD11} 0.89001 0.08127 0.18574 ++ {0.0} {} 449.34967041 83.1425 0 {} 0 236 {8.HA} 4.05717 0.05704 0.10952 ++ {0.0} {} {8.HD11} 0.85991 0.05345 0.12156 ++ {0.0} {} 196.7371521 31.2453 0 {} 0 237 {4.HA} 4.12067 0.04855 0.12307 ++ {0.0} {} {4.HG21} 0.91623 0.08144 0.19162 ++ {0.0} {} 341.711029053 53.6399 0 {} 0 238 {10.HA} 4.20382 0.03399 0.09882 ++ {0.0} {} {10.HB1} 1.53120 0.04824 0.15289 ++ {0.0} {} 79.9543380737 21.7087 0 {} 0 239 {17.HA} 4.11981 0.05476 0.07823 ++ {0.0} {} {18.HG12} 1.53453 0.09386 0.21904 ++ {0.0} {} 151.361694336 15.4824 0 {} 0 240 {13.HA} 4.04259 0.04506 0.10213 ++ {0.0} {} {13.HB1} 1.51018 0.05805 0.18110 ++ {0.0} {} 313.431274414 62.1620 0 {} 0 241 {15.HA} 3.92294 0.05862 0.12382 ++ {0.0} {} {15.HB1} 1.48208 0.09014 0.23649 ++ {0.0} {} 1004.81640625 109.6700 0 {} 0 242 {15.HA} 3.91880 0.04345 0.10344 ++ {0.0} {} {16.HD2} 1.67412 0.10255 0.21904 ++ {0.0} {} 204.847000122 31.3851 0 {} 0 243 {16.HA} 3.91269 0.06822 0.10080 ++ {0.0} {} {16.HB2} 1.90700 0.07661 0.21961 ++ {0.0} {} 575.179382324 70.3220 0 {} 0 244 {3.HD2} 3.76984 0.06745 0.14081 ++ {0.0} {} {3.HG2} 2.06466 0.04795 0.12052 ++ {0.0} {} 105.20262146 22.3485 0 {} 0 245 {6.HA} 3.88744 0.07594 0.11039 ++ {0.0} {} {5.HB} 2.05362 0.05388 0.09388 ++ {0.0} {} 67.8798675537 10.8998 0 {} 0 246 {8.HA} 4.04003 0.05982 0.07823 ++ {0.0} {} {9.HD2} 1.69927 0.10952 0.15646 ++ {0.0} {} 109.757118225 10.6188 0 {} 0 247 {18.HA} 4.11325 0.02512 0.06022 ++ {0.0} {} {19.HB2} 1.77429 0.10952 0.15646 ++ {0.0} {} 234.831069946 31.1930 0 {} 0 248 {14.HA} 4.11921 0.05861 0.10952 ++ {0.0} {} {14.HB2} 1.87789 0.06571 0.09388 ++ {0.0} {} 182.039108276 24.7340 0 {} 0 249 {17.HA} 4.13797 0.04894 0.09352 ++ {0.0} {} {17.HB2} 2.01396 0.08058 0.13607 ++ {0.0} {} 197.917098999 31.8618 0 {} 0 250 {13.HA} 4.04681 0.05476 0.07823 ++ {0.0} {} {14.HB2} 1.86419 0.12817 0.21904 ++ {0.0} {} 215.892807007 16.3510 0 {} 0 251 {7.HB2} 2.80842 0.06427 0.11158 ++ {0.0} {} {7.HD22} 6.92678 0.06194 0.10225 ++ {0.0} {} 36.3013343811 6.4447 0 {} 0 252 {9.HE2} 2.93414 0.03844 0.05888 ++ {0.0} {} {8.HA} 4.05290 0.03677 0.04554 ++ {0.0} {} 6.76388883591 2.9553 0 {} 0 253 {19.HG} 1.62002 0.05476 0.07823 ++ {0.0} {} {18.HA} 4.16412 0.04892 0.09946 ++ {0.0} {} 47.5192642212 8.3743 0 {} 0 254 {2.HB2} 1.57760 0.10715 0.12492 ++ {0.0} {} {3.HD2} 3.79331 0.03709 0.05391 ++ {0.0} {} 24.9054813385 4.1175 0 {} 0 255 {2.HD21} 0.89391 0.02069 0.05182 ++ {0.0} {} {3.HD2} 3.79099 0.04124 0.09388 ++ {0.0} {} 16.4941482544 16.4941 0 {} 0 256 {4.HD11} 0.84492 0.04495 0.08241 ++ {0.0} {} {4.HA} 4.07920 0.07363 0.13094 ++ {0.0} {} 263.724487305 53.2786 0 {} 0 257 {19.HD21} 0.89283 0.04440 0.10336 ++ {0.0} {} {19.HA} 4.41058 0.03717 0.09388 ++ {0.0} {} 102.646263123 51.2663 0 {} 0 258 {4.HD11} 0.89641 0.03438 0.06254 ++ {0.0} {} {3.HA} 4.51497 0.05435 0.11583 ++ {0.0} {} 153.960403442 53.1446 0 {} 0 259 {2.HD21} 0.86983 0.02997 0.07049 ++ {0.0} {} {1.HB2} 3.20510 0.05174 0.09776 ++ {0.0} {} 23.629650116 7.4220 0 {} 0 260 {18.HG21} 0.96266 0.02300 0.04694 ++ {0.0} {} {17.HE2} 2.98667 0.04843 0.08749 ++ {0.0} {} 15.5531234741 5.5073 0 {} 0 261 {8.HD11} 0.90941 0.03286 0.04694 ++ {0.0} {} {9.HE2} 2.98711 0.05686 0.08679 ++ {0.0} {} 20.3250694275 5.7279 0 {} 0 262 {8.HD21} 0.86902 0.02675 0.06144 ++ {0.0} {} {9.HE2} 2.95761 0.05153 0.10825 ++ {0.0} {} 28.589263916 9.0042 0 {} 0 263 {10.HB1} 1.52957 0.05304 0.08249 ++ {0.0} {} {7.HB2} 2.83005 0.08442 0.14810 ++ {0.0} {} 48.8640098572 8.6985 0 {} 0 264 {8.HB2} 1.90022 0.09780 0.10375 ++ {0.0} {} {7.HB2} 2.82737 0.07236 0.07940 ++ {0.0} {} 29.784198761 2.6384 0 {} 0 265 {9.HB2} 1.88462 0.04911 0.10952 ++ {0.0} {} {9.HE2} 2.95697 0.06692 0.11558 ++ {0.0} {} 34.050567627 5.5062 0 {} 0 266 {16.HD2} 1.73521 0.08095 0.09670 ++ {0.0} {} {16.HE2} 2.97818 0.08945 0.12907 ++ {0.0} {} 88.6722106934 30.7918 0 {} 0 267 {6.HG11} 1.28846 0.05814 0.09145 ++ {0.0} {} {5.HB} 2.05916 0.04525 0.08925 ++ {0.0} {} 20.9642658234 5.8100 0 {} 0 268 {6.HD11} 0.87295 0.02463 0.07643 ++ {0.0} {} {5.HB} 2.05451 0.05333 0.12500 ++ {0.0} {} 180.26222229 50.6682 0 {} 0 269 {7.HB2} 2.80998 0.03325 0.09146 ++ {0.0} {} {10.HB1} 1.54336 0.06161 0.11707 ++ {0.0} {} 43.0754966736 12.7505 0 {} 0 270 {5.HB} 2.05282 0.03889 0.10854 ++ {0.0} {} {6.HD11} 0.88856 0.07162 0.13738 ++ {0.0} {} 245.36706543 51.1220 0 {} 0 271 {15.HB1} 1.48308 0.03286 0.09229 ++ {0.0} {} {14.HD21} 0.89654 0.09059 0.25666 ++ {0.0} {} 267.762054443 40.2668 0 {} 0 272 {1.HB2} 3.18450 0.02041 0.08140 ++ {0.0} {} {4.HD11} 0.88848 0.07119 0.12286 ++ {0.0} {} 26.7091636658 12.8230 0 {} 0 273 {1.HB2} 3.19659 0.04195 0.05652 ++ {0.0} {} {2.HG} 1.54086 0.07915 0.10732 ++ {0.0} {} 21.6025886536 3.8139 0 {} 0 274 {1.HB2} 3.18335 0.02716 0.04063 ++ {0.0} {} {3.HG2} 2.06278 0.04801 0.07484 ++ {0.0} {} 12.6729192734 3.8367 0 {} 0 275 {3.HD2} 3.76653 0.03203 0.06447 ++ {0.0} {} {3.HB2} 2.25570 0.04849 0.07786 ++ {0.0} {} 14.856628418 4.1433 0 {} 0 276 {9.HE2} 2.96021 0.01730 0.03025 ++ {0.0} {} {8.HD21} 0.90237 0.05616 0.12488 ++ {0.0} {} 21.7133789062 8.9444 0 {} 0 277 {7.HB2} 2.81966 0.01685 0.02992 ++ {0.0} {} {8.HD11} 0.90700 0.05361 0.13937 ++ {0.0} {} 23.4341106415 10.0334 0 {} 0 278 {17.HE2} 2.93408 0.03286 0.04694 ++ {0.0} {} {18.HD11} 0.88967 0.06458 0.12094 ++ {0.0} {} 34.5896835327 7.5944 0 {} 0 279 {9.HE2} 2.99224 0.01598 0.02376 ++ {0.0} {} {8.HD11} 0.91050 0.10002 0.14951 ++ {0.0} {} 15.4629058838 4.3829 0 {} 0 280 {15.HA} 3.90182 0.02896 0.04813 ++ {0.0} {} {18.HN} 7.68974 0.03240 0.04912 ++ {0.0} {} 9.75151062012 7.2641 0 {} 0 281 {12.HA} 3.92630 0.04868 0.05713 ++ {0.0} {} {15.HN} 8.43246 0.05444 0.10486 ++ {0.0} {} 0.0 25.4249 0 {} 0 282 {} 1.86671 0.04629 0.09905 ++ {0.0} {} {} 8.36633 0.05154 0.15890 ++ {0.0} {} 0.0 6.3765 -1 {} 0 283 {} 4.70129 0.02890 0.01572 ++ {0.0} {} {} 7.26499 0.04932 0.02682 ++ {0.0} {} 0.0 1.5456 -1 {} 0 284 {9.HA} 3.91367 0.03821 0.05440 ++ {0.0} {} {11.HN} 7.98877 0.05666 0.09585 ++ {0.0} {} 0.0 30.8609 0 {} 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 . . 8012.820 Hz . . . 4.692 . . 30483 2 2 . . H 1 H . . 8002.124 Hz . . . 4.692 . . 30483 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30483 _Spectral_peak_list.ID 3 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 1Hx 13Cy hsqc200.nv 8012.82080078 20833.3320312 500.131988525 125.766998291 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 13Cy.L 13Cy.P 13Cy.W 13Cy.B 13Cy.E 13Cy.J 13Cy.U vol int stat comment flag0 flag8 flag9 0 {15.HB1} 1.46069 0.02108 0.03012 ++ {0.0} {} {15.CB} 18.07917 0.80998 0.87755 ++ {0.0} {} 0.0 5.7276 0 {} 0 0 0 1 {12.HB1} 1.49306 0.02108 0.03012 ++ {0.0} {} {12.CB} 18.09003 0.80998 0.87755 ++ {0.0} {} 0.0 5.7276 0 {} 0 0 0 2 {13.HB1} 1.50558 0.03163 0.04470 ++ {0.0} {} {13.CB} 18.13200 0.75633 1.03990 ++ {0.0} {} 0.0 8.3986 0 {} 0 0 0 3 {10.HB1} 1.52062 0.03163 0.04470 ++ {0.0} {} {10.CB} 18.23067 0.75633 1.03990 ++ {0.0} {} 0.0 8.3986 0 {} 0 0 0 4 {12.HA} 3.92065 0.01974 0.02820 ++ {0.0} {} {12.CA} 55.34824 1.00108 0.67426 ++ {0.0} {} 0.0 3.9577 0 {} 0 0 0 5 {10.HA} 4.19021 0.01503 0.00879 ++ {0.0} {} {10.CA} 54.77193 0.86933 0.28513 ++ {0.0} {} 0.0 3.1398 0 {} 0 0 0 6 {8.HA} 4.05943 0.00994 0.01861 ++ {0.0} {} {8.CA} 58.09752 0.93924 0.80685 ++ {0.0} {} 0.0 4.6012 0 {} 0 0 0 7 {8.HB2} 1.91609 0.00823 0.00401 ++ {0.0} {} {8.CB} 41.90362 0.85281 0.41524 ++ {0.0} {} 0.0 -2.2205 0 {} 0 0 0 8 {9.HA} 3.92749 0.02464 0.03520 ++ {0.0} {} {9.CA} 58.62251 1.58884 1.08011 ++ {0.0} {} 0.0 2.4953 0 {} 0 0 0 9 {9.HB2} 1.89775 0.00730 0.01226 ++ {0.0} {} {9.CB} 32.41476 1.56836 1.28527 ++ {0.0} {} 0.0 -2.7314 0 {} 0 0 0 10 {9.HD2} 1.69331 0.02169 0.00787 ++ {0.0} {} {9.CD} 29.48171 0.48888 0.31524 ++ {0.0} {} 0.0 -1.9684 0 {} 0 0 0 11 {16.HB2} 1.95409 0.00672 0.00046 ++ {0.0} {} {16.CB} 32.09511 0.91160 0.16637 ++ {0.0} {} 0.0 -1.7398 0 {} 0 0 0 12 {16.HD2} 1.69848 0.00904 0.01291 ++ {0.0} {} {16.CD} 29.50344 1.03975 1.90524 ++ {0.0} {} 0.0 -7.1790 0 {} 0 0 0 13 {11.HB2} 1.83030 0.00904 0.01291 ++ {0.0} {} {11.CB} 42.46015 1.90317 0.46873 ++ {0.0} {} 0.0 -1.9493 0 {} 0 0 0 14 {4.HB} 1.97112 0.00406 0.00559 ++ {0.0} {} {4.CB} 38.52390 1.12656 0.71453 ++ {0.0} {} 0.0 1.5745 0 {} 0 0 0 15 {19.HB2} 1.78664 0.01506 0.02151 ++ {0.0} {} {19.CB} 41.86485 0.69281 0.83023 ++ {0.0} {} 0.0 -2.6824 0 {} 0 0 0 16 {19.HG} 1.61933 0.00728 0.00843 ++ {0.0} {} {19.CG} 26.90114 1.71785 1.85378 ++ {0.0} {} 0.0 2.5527 0 {} 0 0 0 17 {5.HB} 2.03756 0.00957 0.00536 ++ {0.0} {} {5.CB} 35.76473 0.90158 0.52549 ++ {0.0} {} 0.0 1.8967 0 {} 0 0 0 18 {6.HB} 1.92053 0.01475 0.01130 ++ {0.0} {} {6.CB} 39.21400 2.27211 1.45503 ++ {0.0} {} 0.0 2.3637 0 {} 0 0 0 19 {6.HA} 3.88935 0.01518 0.01453 ++ {0.0} {} {6.CA} 62.64022 1.10898 1.07032 ++ {0.0} {} 0.0 3.2467 0 {} 0 0 0 20 {15.HA} 3.89360 0.02108 0.03012 ++ {0.0} {} {15.CA} 55.22300 1.00108 1.15230 ++ {0.0} {} 0.0 3.9577 0 {} 0 0 0 21 {5.HA} 3.93889 0.01518 0.02738 ++ {0.0} {} {5.CA} 60.34037 1.10898 1.74751 ++ {0.0} {} 0.0 3.2467 0 {} 0 0 0 22 {16.HA} 3.90998 0.01476 0.02109 ++ {0.0} {} {16.CA} 58.72426 0.98841 1.11200 ++ {0.0} {} 0.0 3.0720 0 {} 0 0 0 23 {13.HA} 4.03698 0.01942 0.02775 ++ {0.0} {} {13.CA} 54.86061 0.85698 0.83499 ++ {0.0} {} 0.0 3.2758 0 {} 0 0 0 24 {11.HA} 4.08939 0.01428 0.02041 ++ {0.0} {} {11.CA} 57.86590 0.93924 1.02118 ++ {0.0} {} 0.0 4.6012 0 {} 0 0 0 25 {14.HA} 4.11756 0.02464 0.03520 ++ {0.0} {} {14.CA} 57.91269 1.19124 1.46129 ++ {0.0} {} 0.0 5.3146 0 {} 0 0 0 26 {18.HA} 4.14678 0.00904 0.01291 ++ {0.0} {} {18.CA} 62.32272 1.00777 0.98014 ++ {0.0} {} 0.0 4.0877 0 {} 0 0 0 27 {17.HA} 4.14568 0.00922 0.01844 ++ {0.0} {} {17.CA} 58.21173 0.89886 0.82574 ++ {0.0} {} 0.0 3.8839 0 {} 0 0 0 28 {19.HA} 4.38756 0.01320 0.01634 ++ {0.0} {} {19.CA} 53.79148 0.63718 0.36983 ++ {0.0} {} 0.0 2.9585 0 {} 0 0 0 29 {1.HA} 4.40487 0.00729 0.01273 ++ {0.0} {} {1.CA} 56.98975 1.08426 0.78369 ++ {0.0} {} 0.0 3.2883 0 {} 0 0 0 30 {2.HA} 4.49610 0.02407 0.00802 ++ {0.0} {} {2.CA} 53.09239 0.79720 0.29626 ++ {0.0} {} 0.0 2.5791 0 {} 0 0 0 31 {3.HA} 4.48710 0.04029 0.01977 ++ {0.0} {} {3.CA} 64.20408 0.47243 0.67491 ++ {0.0} {} 0.0 2.5965 0 {} 0 0 0 32 {4.HA} 4.12921 0.01506 0.02151 ++ {0.0} {} {4.CA} 62.23987 0.64395 0.57256 ++ {0.0} {} 0.0 3.7807 0 {} 0 0 0 33 {1.HB2} 3.19708 0.01506 0.02151 ++ {0.0} {} {1.CB} 39.70206 0.72666 0.61738 ++ {0.0} {} 0.0 -2.9206 0 {} 0 0 0 34 {1.HB1} 3.18042 0.01020 0.02338 ++ {0.0} {} {1.CB} 39.82284 1.16882 1.25077 ++ {0.0} {} 0.0 -3.6108 0 {} 0 0 0 35 {17.HB2} 2.00769 0.01092 0.00959 ++ {0.0} {} {17.CB} 33.02931 0.94726 0.84367 ++ {0.0} {} 0.0 -3.0287 0 {} 0 0 0 36 {14.HB2} 1.86500 0.00606 0.00844 ++ {0.0} {} {14.CB} 41.97228 0.95830 0.72155 ++ {0.0} {} 0.0 -2.6943 0 {} 0 0 0 37 {2.HB2} 1.61569 0.00748 0.01241 ++ {0.0} {} {2.CB} 41.66824 1.28701 0.82966 ++ {0.0} {} 0.0 -1.9832 0 {} 0 0 0 38 {2.HB1} 1.55225 0.01506 0.02151 ++ {0.0} {} {2.CB} 41.95005 0.68684 0.71327 ++ {0.0} {} 0.0 -2.7955 0 {} 0 0 0 39 {18.HB} 1.89175 0.01535 0.02035 ++ {0.0} {} {18.CB} 39.61522 1.74699 2.04512 ++ {0.0} {} 0.0 3.0639 0 {} 0 0 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 CA . . 8012.820 Hz . . . 4.692 . . 30483 3 2 . . C 13 CA . . 20831.980 Hz . . . 74.585 . . 30483 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30483 _Spectral_peak_list.ID 4 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _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 1Hx 15Ny hmqc700.nv 6009.61572266 2000.0 500.131988525 50.6839981079 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 15Ny.L 15Ny.P 15Ny.W 15Ny.B 15Ny.E 15Ny.J 15Ny.U vol int stat comment flag0 0 {15.H} 8.40561 0.07524 0.03954 ++ {0.0} {} {15.N} 122.54917 0.68632 0.44404 ++ {0.0} {} 0.0 2.9007 0 {} 0 1 {8.H} 8.40396 0.03627 0.02329 ++ {0.0} {} {8.N} 121.00221 0.85254 0.55660 ++ {0.0} {} 0.0 2.8908 0 {} 0 2 {12.H} 8.34863 0.07524 0.03954 ++ {0.0} {} {12.N} 121.48001 0.68632 0.44404 ++ {0.0} {} 0.0 2.9007 0 {} 0 3 {9.H} 8.23330 0.04289 0.02951 ++ {0.0} {} {9.N} 118.35212 0.93332 0.71046 ++ {0.0} {} 0.0 2.3930 0 {} 0 4 {11.H} 7.98535 0.11963 0.10981 ++ {0.0} {} {11.N} 119.96641 0.79611 0.71752 ++ {0.0} {} 0.0 2.6756 0 {} 0 5 {16.H} 7.95731 0.03323 0.03465 ++ {0.0} {} {16.N} 114.45415 0.74914 0.77525 ++ {0.0} {} 0.0 3.2793 0 {} 0 6 {4.H} 7.90209 0.04453 0.06743 ++ {0.0} {} {4.N} 120.29351 0.92938 1.21143 ++ {0.0} {} 0.0 6.3318 0 {} 0 7 {17.H} 7.54150 0.04715 0.04829 ++ {0.0} {} {17.N} 117.15364 0.80200 0.81479 ++ {0.0} {} 0.0 3.2180 0 {} 0 8 {18.H} 7.64690 0.03768 0.03781 ++ {0.0} {} {18.N} 115.83102 0.64664 0.64873 ++ {0.0} {} 0.0 3.1500 0 {} 0 9 {2.H} 7.69334 0.04999 0.02205 ++ {0.0} {} {2.N} 123.79826 0.58027 0.25594 ++ {0.0} {} 0.0 2.0141 0 {} 0 10 {14.H} 7.71353 0.03861 0.04545 ++ {0.0} {} {14.N} 120.09924 0.71236 0.81056 ++ {0.0} {} 0.0 3.8162 0 {} 0 11 {10.H} 7.73489 0.05470 0.05493 ++ {0.0} {} {10.N} 122.42181 0.84016 0.84192 ++ {0.0} {} 0.0 3.1523 0 {} 0 12 {6.H} 7.73318 0.03861 0.04545 ++ {0.0} {} {6.N} 120.43285 0.71236 0.81056 ++ {0.0} {} 0.0 3.8162 0 {} 0 13 {5.H} 7.80337 0.04453 0.06743 ++ {0.0} {} {5.N} 121.03149 0.92938 1.21143 ++ {0.0} {} 0.0 6.3318 0 {} 0 14 {7.H} 7.83212 0.04453 0.06175 ++ {0.0} {} {7.N} 120.26268 0.92938 1.14429 ++ {0.0} {} 0.0 6.3318 0 {} 0 15 {19.H} 7.83574 0.04453 0.06175 ++ {0.0} {} {19.N} 120.24441 0.92938 1.14429 ++ {0.0} {} 0.0 6.3318 0 {} 0 16 {13.HN} 7.73604 0.05459 0.05493 ++ {0.0} {} {13.N} 122.43611 0.76378 0.76539 ++ {0.0} {} 0.0 3.1523 0 {} 0 17 {19.HN} 7.82711 0.04049 0.06544 ++ {0.0} {} {19.N} 121.40618 0.85310 1.15013 ++ {0.0} {} 0.0 6.3318 0 {} 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 . . 12019.230 Hz . . . 4.692 . . 30483 4 2 . . N 15 N . . 2000.000 Hz . . . 118.000 . . 30483 4 stop_ save_