data_25537 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25537 _Entry.Title ; Backbone 1H, Chemical Shift Assignments for Cn-APM1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-15 _Entry.Accession_date 2015-06-15 _Entry.Last_release_date 2015-06-15 _Entry.Original_release_date 2015-06-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mabio Santana . J. . 25537 2 Aline Oliveira . L. . 25537 3 Luiz Queiroz . K. Jr. 25537 4 Santi Mandal . M. . 25537 5 Carolina Matos . O. . 25537 6 Renata Dias . O. . 25537 7 Octavio Franco . L. . 25537 8 Luciano Liao . M. . 25537 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25537 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Peptides / AMPs' . 25537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25537 spectral_peak_list 2 25537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 39 25537 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 . . 2015-06-15 . original BMRB . 25537 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N0V 'BMRB Entry Tracking System' 25537 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25537 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.febslet.2015.01.029 _Citation.PubMed_ID 25639464 _Citation.Full_citation . _Citation.Title ; Structural insights into Cn-AMP1, a short disulfide-free multifunctional peptide from green coconut water ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 589 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 639 _Citation.Page_last 644 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mabio Santana . J. . 25537 1 2 Aline Oliveira . L. . 25537 1 3 Luiz Queiroz . K. Jr. 25537 1 4 Santi Mandal . M. . 25537 1 5 Carolina Matos . O. . 25537 1 6 Renata Dias . O. . 25537 1 7 Octavio Franco . L. . 25537 1 8 Luciano Liao . M. . 25537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25537 _Assembly.ID 1 _Assembly.Name Cn-AMP1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 Cn-AMP1 1 $Peptide A . yes native no no . . . 25537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Peptide _Entity.Sf_category entity _Entity.Sf_framecode Peptide _Entity.Entry_ID 25537 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Peptide _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 ; SVAGRAQGMX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 877.004 _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 . SER . 25537 1 2 . VAL . 25537 1 3 . ALA . 25537 1 4 . GLY . 25537 1 5 . ARG . 25537 1 6 . ALA . 25537 1 7 . GLN . 25537 1 8 . GLY . 25537 1 9 . MET . 25537 1 10 . NH2 . 25537 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 . SER 1 1 25537 1 . VAL 2 2 25537 1 . ALA 3 3 25537 1 . GLY 4 4 25537 1 . ARG 5 5 25537 1 . ALA 6 6 25537 1 . GLN 7 7 25537 1 . GLY 8 8 25537 1 . MET 9 9 25537 1 . NH2 10 10 25537 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 25537 _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 $Peptide . 13894 organism . 'Cocos Nucifera Water' 'coconut palm' . . Eukaryota Viridiplantae Cocos Nucifera . . . . . . . . . . . . 'Cocos Nucifera Water' 25537 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 25537 _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 $Peptide . 'obtained from a vendor' 'Cocos Nucifera Water' . . . . . . . . . . . . . . . 25537 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 25537 _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.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 25537 NH2 N SMILES ACDLabs 10.04 25537 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25537 NH2 [NH2] SMILES CACTVS 3.341 25537 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25537 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25537 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25537 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 25537 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25537 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 . 25537 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25537 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25537 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 . 25537 NH2 2 . SING N HN2 no N 2 . 25537 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-Cn-AMP1 _Sample.Sf_category sample _Sample.Sf_framecode sample-Cn-AMP1 _Sample.Entry_ID 25537 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The added SDS micelles' _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 Peptide 'natural abundance' . . 1 $Peptide . . 1.0 . . mM 0.05 . . . 25537 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition-Cn-AMP1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition-Cn-AMP1 _Sample_condition_list.Entry_ID 25537 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The added SDS micelles' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.97 0.05 pH 25537 1 pressure 1 . atm 25537 1 temperature 298.15 0.05 K 25537 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25537 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.38 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25537 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25537 1 'data analysis' 25537 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25537 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25537 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 500 . . . 25537 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 25537 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using a combination of NOE and residual dipolar coupling data' 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 NOESY' no . . . . . . . . . . 1 $sample-Cn-AMP1 isotropic . . 1 $sample_condition-Cn-AMP1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25537 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample-Cn-AMP1 isotropic . . 1 $sample_condition-Cn-AMP1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25537 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25537 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMSP-d4 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 25537 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25537 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition-Cn-AMP1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 NOESY' . . . 25537 1 2 '2D 1H-1H TOCSY' . . . 25537 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 25537 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 7.7800 0.0000 . 1 . . . A 1 SER H1 . 25537 1 2 . 1 1 1 1 SER HA H 1 4.3300 0.0000 . 1 . . . A 1 SER HA . 25537 1 3 . 1 1 1 1 SER HB2 H 1 4.2700 0.0000 . 1 . . . A 1 SER HB2 . 25537 1 4 . 1 1 1 1 SER HG H 1 4.0600 0.0000 . 1 . . . A 1 SER HG . 25537 1 5 . 1 1 2 2 VAL H H 1 8.6400 0.0000 . 1 . . . A 2 VAL H . 25537 1 6 . 1 1 2 2 VAL HA H 1 3.9500 0.0000 . 1 . . . A 2 VAL HA . 25537 1 7 . 1 1 2 2 VAL HB H 1 2.1700 0.0000 . 1 . . . A 2 VAL HB . 25537 1 8 . 1 1 2 2 VAL HG11 H 1 0.9600 0.0000 . 1 . . . A 2 VAL HG11 . 25537 1 9 . 1 1 2 2 VAL HG12 H 1 0.9600 0.0000 . 1 . . . A 2 VAL HG12 . 25537 1 10 . 1 1 2 2 VAL HG13 H 1 0.9600 0.0000 . 1 . . . A 2 VAL HG13 . 25537 1 11 . 1 1 2 2 VAL HG21 H 1 1.0300 0.0000 . 1 . . . A 2 VAL HG21 . 25537 1 12 . 1 1 2 2 VAL HG22 H 1 1.0300 0.0000 . 1 . . . A 2 VAL HG22 . 25537 1 13 . 1 1 2 2 VAL HG23 H 1 1.0300 0.0000 . 1 . . . A 2 VAL HG23 . 25537 1 14 . 1 1 3 3 ALA H H 1 8.2300 0.0000 . 1 . . . A 3 ALA H . 25537 1 15 . 1 1 3 3 ALA HA H 1 4.1600 0.0000 . 1 . . . A 3 ALA HA . 25537 1 16 . 1 1 3 3 ALA HB1 H 1 1.3900 0.0000 . 1 . . . A 3 ALA HB1 . 25537 1 17 . 1 1 3 3 ALA HB2 H 1 1.3900 0.0000 . 1 . . . A 3 ALA HB2 . 25537 1 18 . 1 1 3 3 ALA HB3 H 1 1.3900 0.0000 . 1 . . . A 3 ALA HB3 . 25537 1 19 . 1 1 4 4 GLY H H 1 8.0900 0.0000 . 1 . . . A 4 GLY H . 25537 1 20 . 1 1 4 4 GLY HA2 H 1 3.8900 0.0000 . 1 . . . A 4 GLY HA2 . 25537 1 21 . 1 1 5 5 ARG H H 1 7.9500 0.0000 . 1 . . . A 5 ARG H . 25537 1 22 . 1 1 5 5 ARG HA H 1 4.2200 0.0000 . 1 . . . A 5 ARG HA . 25537 1 23 . 1 1 5 5 ARG HB2 H 1 1.7200 0.0000 . 1 . . . A 5 ARG HB2 . 25537 1 24 . 1 1 5 5 ARG HG2 H 1 1.7100 0.0000 . 1 . . . A 5 ARG HG2 . 25537 1 25 . 1 1 5 5 ARG HE H 1 7.1600 0.0000 . 1 . . . A 5 ARG HE . 25537 1 26 . 1 1 6 6 ALA H H 1 8.1500 0.0000 . 1 . . . A 6 ALA H . 25537 1 27 . 1 1 6 6 ALA HA H 1 4.2400 0.0000 . 1 . . . A 6 ALA HA . 25537 1 28 . 1 1 6 6 ALA HB1 H 1 1.4200 0.0000 . 1 . . . A 6 ALA HB1 . 25537 1 29 . 1 1 6 6 ALA HB2 H 1 1.4200 0.0000 . 1 . . . A 6 ALA HB2 . 25537 1 30 . 1 1 6 6 ALA HB3 H 1 1.4200 0.0000 . 1 . . . A 6 ALA HB3 . 25537 1 31 . 1 1 7 7 GLN H H 1 7.9200 0.0000 . 1 . . . A 7 GLN H . 25537 1 32 . 1 1 7 7 GLN HA H 1 4.2500 0.0000 . 1 . . . A 7 GLN HA . 25537 1 33 . 1 1 7 7 GLN HB2 H 1 2.0300 0.0000 . 1 . . . A 7 GLN HB2 . 25537 1 34 . 1 1 8 8 GLY H H 1 8.1400 0.0000 . 1 . . . A 8 GLY H . 25537 1 35 . 1 1 8 8 GLY HA2 H 1 3.9600 0.0000 . 1 . . . A 8 GLY HA2 . 25537 1 36 . 1 1 9 9 MET H H 1 7.7900 0.0000 . 1 . . . A 9 MET H . 25537 1 37 . 1 1 9 9 MET HA H 1 4.2700 0.0000 . 1 . . . A 9 MET HA . 25537 1 38 . 1 1 9 9 MET HB2 H 1 1.9900 0.0000 . 1 . . . A 9 MET HB2 . 25537 1 39 . 1 1 9 9 MET HG2 H 1 2.5400 0.0000 . 1 . . . A 9 MET HG2 . 25537 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 25537 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample-Cn-AMP1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_condition-Cn-AMP1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 H 1 HA . . 16 ppm HA . 25537 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $X-PLOR_NIH . . 25537 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 25537 1 10 . . 25537 1 100 . . 25537 1 101 . . 25537 1 102 . . 25537 1 103 . . 25537 1 104 . . 25537 1 105 . . 25537 1 106 . . 25537 1 107 . . 25537 1 108 . . 25537 1 109 . . 25537 1 11 . . 25537 1 110 . . 25537 1 111 . . 25537 1 112 . . 25537 1 113 . . 25537 1 114 . . 25537 1 115 . . 25537 1 116 . . 25537 1 117 . . 25537 1 118 . . 25537 1 119 . . 25537 1 12 . . 25537 1 120 . . 25537 1 121 . . 25537 1 122 . . 25537 1 123 . . 25537 1 124 . . 25537 1 125 . . 25537 1 126 . . 25537 1 127 . . 25537 1 128 . . 25537 1 129 . . 25537 1 13 . . 25537 1 130 . . 25537 1 131 . . 25537 1 132 . . 25537 1 133 . . 25537 1 134 . . 25537 1 135 . . 25537 1 136 . . 25537 1 137 . . 25537 1 138 . . 25537 1 139 . . 25537 1 14 . . 25537 1 140 . . 25537 1 141 . . 25537 1 142 . . 25537 1 143 . . 25537 1 144 . . 25537 1 145 . . 25537 1 146 . . 25537 1 147 . . 25537 1 148 . . 25537 1 149 . . 25537 1 15 . . 25537 1 150 . . 25537 1 151 . . 25537 1 152 . . 25537 1 153 . . 25537 1 16 . . 25537 1 17 . . 25537 1 18 . . 25537 1 19 . . 25537 1 2 . . 25537 1 20 . . 25537 1 21 . . 25537 1 22 . . 25537 1 23 . . 25537 1 24 . . 25537 1 25 . . 25537 1 26 . . 25537 1 27 . . 25537 1 28 . . 25537 1 29 . . 25537 1 3 . . 25537 1 30 . . 25537 1 31 . . 25537 1 32 . . 25537 1 33 . . 25537 1 34 . . 25537 1 35 . . 25537 1 36 . . 25537 1 37 . . 25537 1 38 . . 25537 1 39 . . 25537 1 4 . . 25537 1 40 . . 25537 1 41 . . 25537 1 42 . . 25537 1 43 . . 25537 1 44 . . 25537 1 45 . . 25537 1 46 . . 25537 1 47 . . 25537 1 48 . . 25537 1 49 . . 25537 1 5 . . 25537 1 50 . . 25537 1 51 . . 25537 1 52 . . 25537 1 53 . . 25537 1 54 . . 25537 1 55 . . 25537 1 56 . . 25537 1 57 . . 25537 1 58 . . 25537 1 59 . . 25537 1 6 . . 25537 1 60 . . 25537 1 61 . . 25537 1 62 . . 25537 1 63 . . 25537 1 64 . . 25537 1 65 . . 25537 1 66 . . 25537 1 67 . . 25537 1 68 . . 25537 1 69 . . 25537 1 7 . . 25537 1 70 . . 25537 1 71 . . 25537 1 72 . . 25537 1 73 . . 25537 1 74 . . 25537 1 75 . . 25537 1 76 . . 25537 1 77 . . 25537 1 78 . . 25537 1 79 . . 25537 1 8 . . 25537 1 80 . . 25537 1 81 . . 25537 1 82 . . 25537 1 83 . . 25537 1 84 . . 25537 1 85 . . 25537 1 86 . . 25537 1 87 . . 25537 1 88 . . 25537 1 89 . . 25537 1 9 . . 25537 1 90 . . 25537 1 91 . . 25537 1 92 . . 25537 1 93 . . 25537 1 94 . . 25537 1 95 . . 25537 1 96 . . 25537 1 97 . . 25537 1 98 . . 25537 1 99 . . 25537 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 97.542 0.0 height 25537 1 1 607.3091 0.0 volume 25537 1 2 138.97 0.0 height 25537 1 2 891.848 0.0 volume 25537 1 3 216.41 0.0 height 25537 1 3 2832.52 0.0 volume 25537 1 4 216.41 0.0 height 25537 1 4 1931.96 0.0 volume 25537 1 5 394.765 0.0 height 25537 1 5 11798.2 0.0 volume 25537 1 6 127.425 0.0 height 25537 1 6 1229.09 0.0 volume 25537 1 7 246.899 0.0 height 25537 1 7 1382.33 0.0 volume 25537 1 8 53.0339 0.0 height 25537 1 8 552.277 0.0 volume 25537 1 9 176.523 0.0 height 25537 1 9 1780.98 0.0 volume 25537 1 10 167.145 0.0 height 25537 1 10 1809.43 0.0 volume 25537 1 11 163.954 0.0 height 25537 1 11 1081.7 0.0 volume 25537 1 12 301.206 0.0 height 25537 1 12 1820.79 0.0 volume 25537 1 13 67.0176 0.0 height 25537 1 13 412.701 0.0 volume 25537 1 14 269.94 0.0 height 25537 1 14 4746.29 0.0 volume 25537 1 15 144.018 0.0 height 25537 1 15 2025.86 0.0 volume 25537 1 16 144.018 0.0 height 25537 1 16 3175.74 0.0 volume 25537 1 17 269.94 0.0 height 25537 1 17 2808.56 0.0 volume 25537 1 18 161.766 0.0 height 25537 1 18 2118.95 0.0 volume 25537 1 19 287.678 0.0 height 25537 1 19 3974.66 0.0 volume 25537 1 20 26.4686 0.0 height 25537 1 20 162.116 0.0 volume 25537 1 21 24.8054 0.0 height 25537 1 21 385.409 0.0 volume 25537 1 22 143.246 0.0 height 25537 1 22 1331.67 0.0 volume 25537 1 23 32.7168 0.0 height 25537 1 23 426.015 0.0 volume 25537 1 24 349.978 0.0 height 25537 1 24 2188.34 0.0 volume 25537 1 25 119.444 0.0 height 25537 1 25 864.291 0.0 volume 25537 1 26 168.436 0.0 height 25537 1 26 1792.35 0.0 volume 25537 1 27 235.956 0.0 height 25537 1 27 2741.86 0.0 volume 25537 1 28 136.018 0.0 height 25537 1 28 658.091 0.0 volume 25537 1 29 136.018 0.0 height 25537 1 29 1598.01 0.0 volume 25537 1 30 52.2463 0.0 height 25537 1 30 461.679 0.0 volume 25537 1 31 52.2463 0.0 height 25537 1 31 491.273 0.0 volume 25537 1 32 50.4502 0.0 height 25537 1 32 668.81 0.0 volume 25537 1 33 50.4502 0.0 height 25537 1 33 430.131 0.0 volume 25537 1 34 24.7131 0.0 height 25537 1 34 162.479 0.0 volume 25537 1 35 31.101 0.0 height 25537 1 35 396.328 0.0 volume 25537 1 36 83.0769 0.0 height 25537 1 36 925.317 0.0 volume 25537 1 37 16.5788 0.0 volume 25537 1 38 189.575 0.0 height 25537 1 38 2583.84 0.0 volume 25537 1 39 69.9386 0.0 height 25537 1 39 798.461 0.0 volume 25537 1 40 79.2649 0.0 height 25537 1 40 1106.18 0.0 volume 25537 1 41 29.2678 0.0 height 25537 1 41 304.713 0.0 volume 25537 1 42 42.2134 0.0 height 25537 1 42 624.234 0.0 volume 25537 1 43 73.8255 0.0 height 25537 1 43 715.136 0.0 volume 25537 1 44 173.697 0.0 height 25537 1 44 2336.99 0.0 volume 25537 1 45 328.863 0.0 height 25537 1 45 3090.07 0.0 volume 25537 1 46 328.863 0.0 height 25537 1 46 3090.07 0.0 volume 25537 1 47 132.35 0.0 height 25537 1 47 1784.81 0.0 volume 25537 1 48 129.586 0.0 height 25537 1 48 1030.65 0.0 volume 25537 1 49 30.1192 0.0 height 25537 1 49 260.12 0.0 volume 25537 1 50 62.6685 0.0 height 25537 1 50 556.08 0.0 volume 25537 1 51 99.2736 0.0 height 25537 1 51 893.41 0.0 volume 25537 1 52 80.6313 0.0 height 25537 1 52 1739.2 0.0 volume 25537 1 53 87.8603 0.0 height 25537 1 53 802.168 0.0 volume 25537 1 54 36.5658 0.0 height 25537 1 54 305.79 0.0 volume 25537 1 55 32.2319 0.0 height 25537 1 55 444.015 0.0 volume 25537 1 56 71.9564 0.0 height 25537 1 56 480.075 0.0 volume 25537 1 57 113.721 0.0 height 25537 1 57 1753.47 0.0 volume 25537 1 58 212.571 0.0 height 25537 1 58 4792.43 0.0 volume 25537 1 59 136.504 0.0 height 25537 1 59 1296.74 0.0 volume 25537 1 60 172.758 0.0 height 25537 1 60 1067.28 0.0 volume 25537 1 61 38.1666 0.0 height 25537 1 61 304.064 0.0 volume 25537 1 62 62.2132 0.0 height 25537 1 62 705.446 0.0 volume 25537 1 63 76.9721 0.0 height 25537 1 63 910.605 0.0 volume 25537 1 64 35.9109 0.0 height 25537 1 64 527.423 0.0 volume 25537 1 65 252.029 0.0 height 25537 1 65 3509.22 0.0 volume 25537 1 66 80.0758 0.0 height 25537 1 66 1429.93 0.0 volume 25537 1 67 312.928 0.0 height 25537 1 67 3906.0 0.0 volume 25537 1 68 287.553 0.0 height 25537 1 68 4275.26 0.0 volume 25537 1 69 184.185 0.0 height 25537 1 69 1214.25 0.0 volume 25537 1 70 159.438 0.0 height 25537 1 70 1067.21 0.0 volume 25537 1 71 169.6 0.0 height 25537 1 71 4685.27 0.0 volume 25537 1 72 139.994 0.0 height 25537 1 72 2376.91 0.0 volume 25537 1 73 92.1777 0.0 height 25537 1 73 2805.77 0.0 volume 25537 1 74 526.128 0.0 height 25537 1 74 10002.1 0.0 volume 25537 1 75 394.765 0.0 height 25537 1 75 11798.2 0.0 volume 25537 1 76 88.2649 0.0 height 25537 1 76 494.746 0.0 volume 25537 1 77 83.9065 0.0 height 25537 1 77 530.996 0.0 volume 25537 1 78 159.012 0.0 height 25537 1 78 1003.13 0.0 volume 25537 1 79 84.8869 0.0 height 25537 1 79 555.835 0.0 volume 25537 1 80 222.535 0.0 height 25537 1 80 1062.89 0.0 volume 25537 1 81 123.849 0.0 height 25537 1 81 453.877 0.0 volume 25537 1 82 57.562 0.0 height 25537 1 82 282.06 0.0 volume 25537 1 83 46.5537 0.0 height 25537 1 83 117.567 0.0 volume 25537 1 84 143.0679 0.0 height 25537 1 84 538.7098 0.0 volume 25537 1 85 218.382 0.0 height 25537 1 85 1926.61 0.0 volume 25537 1 86 253.583 0.0 height 25537 1 86 2211.14 0.0 volume 25537 1 87 64.5388 0.0 height 25537 1 87 529.4693 0.0 volume 25537 1 88 30.1436 0.0 height 25537 1 88 250.273 0.0 volume 25537 1 89 52.6685 0.0 height 25537 1 89 386.225 0.0 volume 25537 1 90 131.22 0.0 height 25537 1 90 1209.32 0.0 volume 25537 1 91 31.5697 0.0 height 25537 1 91 297.33 0.0 volume 25537 1 92 127.193 0.0 height 25537 1 92 1540.98 0.0 volume 25537 1 93 30.9955 0.0 height 25537 1 93 932.134 0.0 volume 25537 1 94 31.3575 0.0 height 25537 1 94 646.779 0.0 volume 25537 1 95 34.6814 0.0 height 25537 1 95 1531.8984 0.0 volume 25537 1 96 77.8861 0.0 height 25537 1 96 1100.56 0.0 volume 25537 1 97 86.2975 0.0 height 25537 1 97 943.469 0.0 volume 25537 1 98 44.0785 0.0 height 25537 1 98 538.556 0.0 volume 25537 1 99 26.7925 0.0 height 25537 1 99 264.025 0.0 volume 25537 1 100 82.958 0.0 height 25537 1 100 1176.47 0.0 volume 25537 1 101 26.7633 0.0 height 25537 1 101 330.403 0.0 volume 25537 1 102 92.1369 0.0 height 25537 1 102 1678.06 0.0 volume 25537 1 103 176.533 0.0 height 25537 1 103 1743.42 0.0 volume 25537 1 104 61.6606 0.0 height 25537 1 104 1008.3 0.0 volume 25537 1 105 24.7239 0.0 height 25537 1 105 236.711 0.0 volume 25537 1 106 48.1528 0.0 height 25537 1 106 814.341 0.0 volume 25537 1 107 45.915 0.0 height 25537 1 107 497.068 0.0 volume 25537 1 108 118.037 0.0 height 25537 1 108 1181.27 0.0 volume 25537 1 109 109.841 0.0 height 25537 1 109 839.925 0.0 volume 25537 1 110 289.651 0.0 height 25537 1 110 3761.71 0.0 volume 25537 1 111 213.931 0.0 height 25537 1 111 1589.51 0.0 volume 25537 1 112 197.802 0.0 height 25537 1 112 1303.58 0.0 volume 25537 1 113 41.9202 0.0 height 25537 1 113 237.422 0.0 volume 25537 1 114 57.5206 0.0 height 25537 1 114 327.987 0.0 volume 25537 1 115 42.0964 0.0 height 25537 1 115 240.283 0.0 volume 25537 1 116 38.2827 0.0 height 25537 1 116 375.569 0.0 volume 25537 1 117 24.3933 0.0 height 25537 1 117 297.522 0.0 volume 25537 1 118 24.2758 0.0 height 25537 1 118 119.573 0.0 volume 25537 1 119 245.234 0.0 height 25537 1 119 3473.79 0.0 volume 25537 1 120 88.6326 0.0 height 25537 1 120 1247.61 0.0 volume 25537 1 121 50.4502 0.0 height 25537 1 121 650.511 0.0 volume 25537 1 122 15.3506 0.0 height 25537 1 122 44.5308 0.0 volume 25537 1 123 13.6876 0.0 height 25537 1 124 144.0178 0.0 height 25537 1 124 2462.4868 0.0 volume 25537 1 125 12.8931 0.0 height 25537 1 125 38.2438 0.0 volume 25537 1 126 14.5111 0.0 height 25537 1 126 41.3298 0.0 volume 25537 1 127 15.187 0.0 height 25537 1 127 44.124 0.0 volume 25537 1 128 269.94 0.0 height 25537 1 128 4113.73 0.0 volume 25537 1 129 30.273 0.0 height 25537 1 129 359.337 0.0 volume 25537 1 130 167.145 0.0 height 25537 1 130 1176.86 0.0 volume 25537 1 131 14.4305 0.0 height 25537 1 131 41.5045 0.0 volume 25537 1 132 88.2189 0.0 height 25537 1 132 400.48 0.0 volume 25537 1 133 43.0216 0.0 height 25537 1 133 227.8174 0.0 volume 25537 1 134 143.75 0.0 height 25537 1 134 849.907 0.0 volume 25537 1 135 112.324 0.0 height 25537 1 135 931.624 0.0 volume 25537 1 136 266.732 0.0 height 25537 1 136 1960.97 0.0 volume 25537 1 137 89.7595 0.0 height 25537 1 137 581.156 0.0 volume 25537 1 138 178.569 0.0 height 25537 1 138 1198.99 0.0 volume 25537 1 139 90.6176 0.0 height 25537 1 139 652.329 0.0 volume 25537 1 140 241.267 0.0 height 25537 1 140 3238.27 0.0 volume 25537 1 141 191.19 0.0 height 25537 1 141 2341.77 0.0 volume 25537 1 142 48.7935 0.0 height 25537 1 142 180.823 0.0 volume 25537 1 143 19.3509 0.0 height 25537 1 143 51.38479 0.0 volume 25537 1 144 89.6478 0.0 height 25537 1 144 469.823 0.0 volume 25537 1 145 80.2126 0.0 height 25537 1 145 611.4522 0.0 volume 25537 1 146 25.2183 0.0 height 25537 1 146 64.41007 0.0 volume 25537 1 147 19.2237 0.0 height 25537 1 147 50.4465 0.0 volume 25537 1 148 82.093 0.0 height 25537 1 148 881.9932 0.0 volume 25537 1 149 158.759 0.0 height 25537 1 149 2804.8481 0.0 volume 25537 1 150 1625.35 0.0 height 25537 1 150 8923.21 0.0 volume 25537 1 151 46.0945 0.0 height 25537 1 151 221.44176 0.0 volume 25537 1 152 1634.07 0.0 height 25537 1 152 8217.69 0.0 volume 25537 1 153 116.1627 0.0 height 25537 1 153 773.5023 0.0 volume 25537 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.6502 . 11.588058 . . . . . . . . . . 0 25537 1 1 2 3.9476 . 18.484877 . . . . . . . . . . 0 25537 1 2 1 8.65111 . 11.758103 . . . . . . . . . . 0 25537 1 2 2 2.16084 . 22.235868 . . . . . . . . . . 0 25537 1 3 1 8.65017 . 11.838123 . . . . . . . . . . 0 25537 1 3 2 1.03279 . 45.301956 . . . . . . . . . . 0 25537 1 4 1 8.64986 . 11.838123 . . . . . . . . . . 0 25537 1 4 2 0.97855 . 45.301956 . . . . . . . . . . 0 25537 1 5 1 1.70914 . 11.1429405 . . . . . . . . . . 0 25537 1 5 2 1.90217 . 24.81655 . . . . . . . . . . 0 25537 1 6 1 8.6517 . 11.423015 . . . . . . . . . . 0 25537 1 6 2 4.23971 . 23.676247 . . . . . . . . . . 0 25537 1 7 1 8.65107 . 11.212959 . . . . . . . . . . 0 25537 1 7 2 4.35893 . 17.84971 . . . . . . . . . . 0 25537 1 8 1 8.2356 . 10.562788 . . . . . . . . . . 0 25537 1 8 2 4.24795 . 29.812868 . . . . . . . . . . 0 25537 1 9 1 8.23604 . 11.563051 . . . . . . . . . . 0 25537 1 9 2 4.15411 . 29.227713 . . . . . . . . . . 0 25537 1 10 1 8.23608 . 10.852864 . . . . . . . . . . 0 25537 1 10 2 3.95618 . 45.897114 . . . . . . . . . . 0 25537 1 11 1 8.23584 . 11.247969 . . . . . . . . . . 0 25537 1 11 2 2.16118 . 23.18612 . . . . . . . . . . 0 25537 1 12 1 8.23611 . 13.228492 . . . . . . . . . . 0 25537 1 12 2 1.39429 . 19.715204 . . . . . . . . . . 0 25537 1 13 1 8.23584 . 12.9334135 . . . . . . . . . . 0 25537 1 13 2 0.9737 . 18.539892 . . . . . . . . . . 0 25537 1 14 1 8.15333 . 15.199011 . . . . . . . . . . 0 25537 1 14 2 4.24295 . 37.24983 . . . . . . . . . . 0 25537 1 15 1 8.1508 . 15.063975 . . . . . . . . . . 0 25537 1 15 2 3.91001 . 45.136913 . . . . . . . . . . 0 25537 1 16 1 8.14032 . 15.063975 . . . . . . . . . . 0 25537 1 16 2 3.94749 . 45.136913 . . . . . . . . . . 0 25537 1 17 1 8.1333 . 15.199011 . . . . . . . . . . 0 25537 1 17 2 4.24736 . 37.24983 . . . . . . . . . . 0 25537 1 18 1 8.09764 . 14.328782 . . . . . . . . . . 0 25537 1 18 2 4.15461 . 28.542532 . . . . . . . . . . 0 25537 1 19 1 8.09764 . 16.554369 . . . . . . . . . . 0 25537 1 19 2 3.92307 . 24.89657 . . . . . . . . . . 0 25537 1 20 1 8.14536 . 10.107667 . . . . . . . . . . 0 25537 1 20 2 2.15474 . 20.515413 . . . . . . . . . . 0 25537 1 21 1 8.1536 . 14.688877 . . . . . . . . . . 0 25537 1 21 2 2.01763 . 41.045834 . . . . . . . . . . 0 25537 1 22 1 8.15685 . 12.728359 . . . . . . . . . . 0 25537 1 22 2 1.90621 . 24.811548 . . . . . . . . . . 0 25537 1 23 1 8.15513 . 9.922619 . . . . . . . . . . 0 25537 1 23 2 1.71154 . 45.977135 . . . . . . . . . . 0 25537 1 24 1 8.15717 . 13.18848 . . . . . . . . . . 0 25537 1 24 2 1.42736 . 21.40565 . . . . . . . . . . 0 25537 1 25 1 8.09816 . 14.788903 . . . . . . . . . . 0 25537 1 25 2 1.39482 . 20.450397 . . . . . . . . . . 0 25537 1 26 1 7.95613 . 11.653075 . . . . . . . . . . 0 25537 1 26 2 4.21664 . 26.71205 . . . . . . . . . . 0 25537 1 27 1 7.92391 . 10.527779 . . . . . . . . . . 0 25537 1 27 2 4.24864 . 43.34144 . . . . . . . . . . 0 25537 1 28 1 7.93502 . 11.838123 . . . . . . . . . . 0 25537 1 28 2 3.8888 . 29.837873 . . . . . . . . . . 0 25537 1 29 1 7.95596 . 11.838123 . . . . . . . . . . 0 25537 1 29 2 3.93422 . 29.837873 . . . . . . . . . . 0 25537 1 30 1 7.79013 . 8.447229 . . . . . . . . . . 0 25537 1 30 2 4.27974 . 43.026356 . . . . . . . . . . 0 25537 1 31 1 7.78254 . 8.447229 . . . . . . . . . . 0 25537 1 31 2 4.31634 . 43.026356 . . . . . . . . . . 0 25537 1 32 1 7.78497 . 12.613328 . . . . . . . . . . 0 25537 1 32 2 3.9684 . 26.426973 . . . . . . . . . . 0 25537 1 33 1 7.7922 . 12.613328 . . . . . . . . . . 0 25537 1 33 2 4.23358 . 26.426973 . . . . . . . . . . 0 25537 1 34 1 7.79881 . 13.90867 . . . . . . . . . . 0 25537 1 34 2 2.54832 . 18.79496 . . . . . . . . . . 0 25537 1 35 1 7.79176 . 12.698351 . . . . . . . . . . 0 25537 1 35 2 2.11098 . 30.052933 . . . . . . . . . . 0 25537 1 36 1 7.79086 . 12.76837 . . . . . . . . . . 0 25537 1 36 2 1.97987 . 25.326683 . . . . . . . . . . 0 25537 1 37 1 7.16771 . 2.485656 . . . . . . . . . . 0 25537 1 37 2 4.22072 . 23.431183 . . . . . . . . . . 0 25537 1 38 1 7.1651 . 16.034231 . . . . . . . . . . 0 25537 1 38 2 3.18235 . 30.488045 . . . . . . . . . . 0 25537 1 39 1 7.16606 . 11.488032 . . . . . . . . . . 0 25537 1 39 2 1.90616 . 27.217184 . . . . . . . . . . 0 25537 1 40 1 7.16525 . 13.008432 . . . . . . . . . . 0 25537 1 40 2 1.71253 . 40.225616 . . . . . . . . . . 0 25537 1 41 1 7.95786 . 12.248233 . . . . . . . . . . 0 25537 1 41 2 3.18016 . 27.402233 . . . . . . . . . . 0 25537 1 42 1 7.92423 . 11.393006 . . . . . . . . . . 0 25537 1 42 2 2.42252 . 36.744694 . . . . . . . . . . 0 25537 1 43 1 7.92442 . 12.763369 . . . . . . . . . . 0 25537 1 43 2 2.15635 . 24.126366 . . . . . . . . . . 0 25537 1 44 1 7.92489 . 14.403801 . . . . . . . . . . 0 25537 1 44 2 2.0247 . 33.633877 . . . . . . . . . . 0 25537 1 45 1 7.95634 . 12.033175 . . . . . . . . . . 0 25537 1 45 2 1.90532 . 25.61676 . . . . . . . . . . 0 25537 1 46 1 7.95634 . 12.033175 . . . . . . . . . . 0 25537 1 46 2 1.90532 . 25.61676 . . . . . . . . . . 0 25537 1 47 1 7.95602 . 11.478028 . . . . . . . . . . 0 25537 1 47 2 1.71558 . 37.99003 . . . . . . . . . . 0 25537 1 48 1 7.92494 . 14.773899 . . . . . . . . . . 0 25537 1 48 2 1.42825 . 22.901045 . . . . . . . . . . 0 25537 1 49 1 7.95406 . 6.846807 . . . . . . . . . . 0 25537 1 49 2 1.40716 . 31.778385 . . . . . . . . . . 0 25537 1 50 1 4.25224 . 17.084509 . . . . . . . . . . 0 25537 1 50 2 1.42965 . 22.931053 . . . . . . . . . . 0 25537 1 51 1 4.14675 . 18.204805 . . . . . . . . . . 0 25537 1 51 2 1.39561 . 22.145845 . . . . . . . . . . 0 25537 1 52 1 3.94442 . 16.509356 . . . . . . . . . . 0 25537 1 52 2 1.03969 . 32.863674 . . . . . . . . . . 0 25537 1 53 1 3.94522 . 18.945 . . . . . . . . . . 0 25537 1 53 2 0.97136 . 18.584906 . . . . . . . . . . 0 25537 1 54 1 4.20231 . 13.483559 . . . . . . . . . . 0 25537 1 54 2 1.90686 . 16.699408 . . . . . . . . . . 0 25537 1 55 1 4.20576 . 14.478821 . . . . . . . . . . 0 25537 1 55 2 1.70684 . 30.978174 . . . . . . . . . . 0 25537 1 56 1 3.94971 . 10.197691 . . . . . . . . . . 0 25537 1 56 2 2.1616 . 23.066088 . . . . . . . . . . 0 25537 1 57 1 3.17799 . 20.15532 . . . . . . . . . . 0 25537 1 57 2 1.90532 . 23.866299 . . . . . . . . . . 0 25537 1 58 1 3.17746 . 20.455399 . . . . . . . . . . 0 25537 1 58 2 1.71183 . 41.786026 . . . . . . . . . . 0 25537 1 59 1 4.22659 . 11.217961 . . . . . . . . . . 0 25537 1 59 2 4.06109 . 30.563066 . . . . . . . . . . 0 25537 1 60 1 4.07131 . 11.758103 . . . . . . . . . . 0 25537 1 60 2 4.23904 . 16.309303 . . . . . . . . . . 0 25537 1 61 1 3.17471 . 16.794434 . . . . . . . . . . 0 25537 1 61 2 4.21523 . 19.770218 . . . . . . . . . . 0 25537 1 62 1 2.15001 . 20.105305 . . . . . . . . . . 0 25537 1 62 2 4.25654 . 17.54463 . . . . . . . . . . 0 25537 1 63 1 2.1574 . 22.986067 . . . . . . . . . . 0 25537 1 63 2 3.94501 . 20.570429 . . . . . . . . . . 0 25537 1 64 1 1.9075 . 21.015547 . . . . . . . . . . 0 25537 1 64 2 3.94056 . 24.796545 . . . . . . . . . . 0 25537 1 65 1 1.90439 . 18.179798 . . . . . . . . . . 0 25537 1 65 2 4.21503 . 25.761799 . . . . . . . . . . 0 25537 1 66 1 1.70976 . 27.047136 . . . . . . . . . . 0 25537 1 66 2 4.21458 . 23.766272 . . . . . . . . . . 0 25537 1 67 1 1.42571 . 12.65834 . . . . . . . . . . 0 25537 1 67 2 4.25379 . 40.9308 . . . . . . . . . . 0 25537 1 68 1 1.39265 . 20.27535 . . . . . . . . . . 0 25537 1 68 2 4.15349 . 31.633347 . . . . . . . . . . 0 25537 1 69 1 1.03396 . 13.583585 . . . . . . . . . . 0 25537 1 69 2 3.9462 . 17.88472 . . . . . . . . . . 0 25537 1 70 1 0.97026 . 12.943416 . . . . . . . . . . 0 25537 1 70 2 3.94697 . 17.379587 . . . . . . . . . . 0 25537 1 71 1 1.70703 . 33.153748 . . . . . . . . . . 0 25537 1 71 2 3.18149 . 27.50726 . . . . . . . . . . 0 25537 1 72 1 1.90487 . 18.37985 . . . . . . . . . . 0 25537 1 72 2 3.18287 . 31.79339 . . . . . . . . . . 0 25537 1 73 1 2.00833 . 24.811548 . . . . . . . . . . 0 25537 1 73 2 2.39273 . 40.025562 . . . . . . . . . . 0 25537 1 74 1 1.90408 . 17.50462 . . . . . . . . . . 0 25537 1 74 2 1.71651 . 36.279575 . . . . . . . . . . 0 25537 1 75 1 1.70914 . 33.80392 . . . . . . . . . . 0 25537 1 75 2 1.90217 . 31.128216 . . . . . . . . . . 0 25537 1 76 1 2.40792 . 9.197427 . . . . . . . . . . 0 25537 1 76 2 2.16662 . 13.513566 . . . . . . . . . . 0 25537 1 77 1 2.42316 . 7.8820806 . . . . . . . . . . 0 25537 1 77 2 2.02608 . 26.091887 . . . . . . . . . . 0 25537 1 78 1 2.38836 . 7.5119824 . . . . . . . . . . 0 25537 1 78 2 2.02451 . 25.896835 . . . . . . . . . . 0 25537 1 79 1 2.42783 . 9.58753 . . . . . . . . . . 0 25537 1 79 2 2.16553 . 17.479612 . . . . . . . . . . 0 25537 1 80 1 2.5065 . 10.877871 . . . . . . . . . . 0 25537 1 80 2 2.1138 . 12.818382 . . . . . . . . . . 0 25537 1 81 1 2.5248 . 6.6717606 . . . . . . . . . . 0 25537 1 81 2 1.98125 . 15.999222 . . . . . . . . . . 0 25537 1 82 1 2.58425 . 5.881552 . . . . . . . . . . 0 25537 1 82 2 2.109 . 24.55148 . . . . . . . . . . 0 25537 1 83 1 2.56712 . 5.661494 . . . . . . . . . . 0 25537 1 83 2 1.97726 . 12.01317 . . . . . . . . . . 0 25537 1 84 1 1.25914 . 6.046596 . . . . . . . . . . 0 25537 1 84 2 3.05203 . 20.325365 . . . . . . . . . . 0 25537 1 85 1 1.03973 . 11.653075 . . . . . . . . . . 0 25537 1 85 2 2.16028 . 24.29141 . . . . . . . . . . 0 25537 1 86 1 0.97458 . 9.4424925 . . . . . . . . . . 0 25537 1 86 2 2.16035 . 26.97712 . . . . . . . . . . 0 25537 1 87 1 3.03114 . 15.068977 . . . . . . . . . . 0 25537 1 87 2 3.1772 . 22.51094 . . . . . . . . . . 0 25537 1 88 1 1.89491 . 13.638599 . . . . . . . . . . 0 25537 1 88 2 2.16771 . 19.82023 . . . . . . . . . . 0 25537 1 89 1 3.94071 . 14.608855 . . . . . . . . . . 0 25537 1 89 2 8.23876 . 16.189274 . . . . . . . . . . 0 25537 1 90 1 3.91154 . 19.005014 . . . . . . . . . . 0 25537 1 90 2 8.1096 . 20.930525 . . . . . . . . . . 0 25537 1 91 1 4.2564 . 14.653868 . . . . . . . . . . 0 25537 1 91 2 7.93127 . 13.383533 . . . . . . . . . . 0 25537 1 92 1 3.17705 . 25.071615 . . . . . . . . . . 0 25537 1 92 2 7.16618 . 20.410387 . . . . . . . . . . 0 25537 1 93 1 3.17968 . 20.975536 . . . . . . . . . . 0 25537 1 93 2 6.81183 . 32.863674 . . . . . . . . . . 0 25537 1 94 1 3.17682 . 15.684139 . . . . . . . . . . 0 25537 1 94 2 6.75638 . 32.863674 . . . . . . . . . . 0 25537 1 95 1 3.1746 . 13.598589 . . . . . . . . . . 0 25537 1 95 2 6.54029 . 106.318054 . . . . . . . . . . 0 25537 1 96 1 2.16329 . 18.945 . . . . . . . . . . 0 25537 1 96 2 8.6585 . 24.10136 . . . . . . . . . . 0 25537 1 97 1 2.15877 . 20.570429 . . . . . . . . . . 0 25537 1 97 2 8.24275 . 18.059765 . . . . . . . . . . 0 25537 1 98 1 2.15923 . 24.831553 . . . . . . . . . . 0 25537 1 98 2 7.93611 . 22.425919 . . . . . . . . . . 0 25537 1 99 1 2.4228 . 16.084244 . . . . . . . . . . 0 25537 1 99 2 7.93312 . 16.59438 . . . . . . . . . . 0 25537 1 100 1 2.02548 . 27.577278 . . . . . . . . . . 0 25537 1 100 2 7.93371 . 19.59017 . . . . . . . . . . 0 25537 1 101 1 2.02067 . 12.4832945 . . . . . . . . . . 0 25537 1 101 2 8.13569 . 26.161905 . . . . . . . . . . 0 25537 1 102 1 1.90672 . 20.935524 . . . . . . . . . . 0 25537 1 102 2 8.15795 . 27.937374 . . . . . . . . . . 0 25537 1 103 1 1.90467 . 19.66519 . . . . . . . . . . 0 25537 1 103 2 7.96098 . 18.429865 . . . . . . . . . . 0 25537 1 104 1 1.71197 . 34.35907 . . . . . . . . . . 0 25537 1 104 2 7.95942 . 17.109516 . . . . . . . . . . 0 25537 1 105 1 1.70463 . 15.4340725 . . . . . . . . . . 0 25537 1 105 2 8.14746 . 21.020548 . . . . . . . . . . 0 25537 1 106 1 1.70328 . 31.298258 . . . . . . . . . . 0 25537 1 106 2 7.16436 . 20.905518 . . . . . . . . . . 0 25537 1 107 1 1.89832 . 21.06556 . . . . . . . . . . 0 25537 1 107 2 7.16582 . 20.91552 . . . . . . . . . . 0 25537 1 108 1 1.42528 . 14.293773 . . . . . . . . . . 0 25537 1 108 2 7.937 . 24.601492 . . . . . . . . . . 0 25537 1 109 1 1.38973 . 15.674136 . . . . . . . . . . 0 25537 1 109 2 8.10212 . 21.055557 . . . . . . . . . . 0 25537 1 110 1 1.42289 . 17.074505 . . . . . . . . . . 0 25537 1 110 2 8.15975 . 28.767591 . . . . . . . . . . 0 25537 1 111 1 1.3885 . 15.734152 . . . . . . . . . . 0 25537 1 111 2 8.24266 . 19.180061 . . . . . . . . . . 0 25537 1 112 1 1.03564 . 12.438283 . . . . . . . . . . 0 25537 1 112 2 8.65619 . 22.460926 . . . . . . . . . . 0 25537 1 113 1 0.97107 . 12.028173 . . . . . . . . . . 0 25537 1 113 2 8.65577 . 20.890512 . . . . . . . . . . 0 25537 1 114 1 0.97067 . 11.077924 . . . . . . . . . . 0 25537 1 114 2 8.23979 . 15.103987 . . . . . . . . . . 0 25537 1 115 1 1.03405 . 12.463289 . . . . . . . . . . 0 25537 1 115 2 8.24406 . 16.189274 . . . . . . . . . . 0 25537 1 116 1 0.95968 . 11.057919 . . . . . . . . . . 0 25537 1 116 2 8.12422 . 26.777065 . . . . . . . . . . 0 25537 1 117 1 8.09623 . 12.01317 . . . . . . . . . . 0 25537 1 117 2 4.06649 . 28.552534 . . . . . . . . . . 0 25537 1 118 1 8.23604 . 10.617802 . . . . . . . . . . 0 25537 1 118 2 4.06125 . 21.390644 . . . . . . . . . . 0 25537 1 119 1 8.09768 . 13.088454 . . . . . . . . . . 0 25537 1 119 2 3.85302 . 32.863674 . . . . . . . . . . 0 25537 1 120 1 7.95579 . 11.923147 . . . . . . . . . . 0 25537 1 120 2 3.8525 . 32.863674 . . . . . . . . . . 0 25537 1 121 1 7.78856 . 12.613328 . . . . . . . . . . 0 25537 1 121 2 3.93152 . 26.426973 . . . . . . . . . . 0 25537 1 122 1 8.23776 . 4.641225 . . . . . . . . . . 0 25537 1 122 2 4.3624 . 10.037649 . . . . . . . . . . 0 25537 1 123 1 8.0922 . 1.3903669 . . . . . . . . . . 0 25537 1 123 2 4.37606 . 30.177963 . . . . . . . . . . 0 25537 1 124 1 8.14093 . 15.063975 . . . . . . . . . . 0 25537 1 124 2 3.99115 . 45.136913 . . . . . . . . . . 0 25537 1 125 1 8.15034 . 3.4759173 . . . . . . . . . . 0 25537 1 125 2 2.42094 . 22.250872 . . . . . . . . . . 0 25537 1 126 1 8.10017 . 2.895764 . . . . . . . . . . 0 25537 1 126 2 2.15035 . 8.067129 . . . . . . . . . . 0 25537 1 127 1 7.95765 . 5.521457 . . . . . . . . . . 0 25537 1 127 2 4.3119 . 23.711258 . . . . . . . . . . 0 25537 1 128 1 8.15409 . 15.199011 . . . . . . . . . . 0 25537 1 128 2 4.21429 . 37.24983 . . . . . . . . . . 0 25537 1 129 1 8.09859 . 9.58753 . . . . . . . . . . 0 25537 1 129 2 4.24846 . 32.863674 . . . . . . . . . . 0 25537 1 130 1 8.23577 . 10.852864 . . . . . . . . . . 0 25537 1 130 2 3.90944 . 45.897114 . . . . . . . . . . 0 25537 1 131 1 8.65422 . 4.116086 . . . . . . . . . . 0 25537 1 131 2 1.39916 . 8.907351 . . . . . . . . . . 0 25537 1 132 1 8.65143 . 11.157945 . . . . . . . . . . 0 25537 1 132 2 8.23685 . 16.279297 . . . . . . . . . . 0 25537 1 133 1 8.65532 . 9.347466 . . . . . . . . . . 0 25537 1 133 2 8.56591 . 5.5164557 . . . . . . . . . . 0 25537 1 134 1 8.23545 . 11.438019 . . . . . . . . . . 0 25537 1 134 2 8.09654 . 16.114252 . . . . . . . . . . 0 25537 1 135 1 8.23629 . 10.26771 . . . . . . . . . . 0 25537 1 135 2 8.65515 . 25.496729 . . . . . . . . . . 0 25537 1 136 1 8.15599 . 12.823384 . . . . . . . . . . 0 25537 1 136 2 7.94023 . 22.92105 . . . . . . . . . . 0 25537 1 137 1 8.09408 . 13.888665 . . . . . . . . . . 0 25537 1 137 2 7.94954 . 14.418805 . . . . . . . . . . 0 25537 1 138 1 8.09558 . 13.248496 . . . . . . . . . . 0 25537 1 138 2 8.24416 . 19.48014 . . . . . . . . . . 0 25537 1 139 1 7.79017 . 12.888401 . . . . . . . . . . 0 25537 1 139 2 8.14061 . 17.549631 . . . . . . . . . . 0 25537 1 140 1 7.92405 . 12.193218 . . . . . . . . . . 0 25537 1 140 2 8.15783 . 38.53517 . . . . . . . . . . 0 25537 1 141 1 7.95516 . 9.727567 . . . . . . . . . . 0 25537 1 141 2 8.1036 . 32.863674 . . . . . . . . . . 0 25537 1 142 1 7.91176 . 6.4967146 . . . . . . . . . . 0 25537 1 142 2 7.77365 . 16.629389 . . . . . . . . . . 0 25537 1 143 1 7.91029 . 6.6517553 . . . . . . . . . . 0 25537 1 143 2 7.65414 . 15.108987 . . . . . . . . . . 0 25537 1 144 1 7.96053 . 10.122671 . . . . . . . . . . 0 25537 1 144 2 7.87792 . 9.552521 . . . . . . . . . . 0 25537 1 145 1 7.40632 . 9.847599 . . . . . . . . . . 0 25537 1 145 2 7.56251 . 28.857616 . . . . . . . . . . 0 25537 1 146 1 7.41833 . 5.2763925 . . . . . . . . . . 0 25537 1 146 2 7.31346 . 4.8412776 . . . . . . . . . . 0 25537 1 147 1 7.40204 . 5.7265115 . . . . . . . . . . 0 25537 1 147 2 7.24475 . 9.992638 . . . . . . . . . . 0 25537 1 148 1 7.16012 . 12.078188 . . . . . . . . . . 0 25537 1 148 2 7.31037 . 32.863674 . . . . . . . . . . 0 25537 1 149 1 6.79359 . 21.71073 . . . . . . . . . . 0 25537 1 149 2 7.49169 . 32.863674 . . . . . . . . . . 0 25537 1 150 1 6.77358 . 11.893139 . . . . . . . . . . 0 25537 1 150 2 7.41308 . 20.23034 . . . . . . . . . . 0 25537 1 151 1 7.41445 . 9.242438 . . . . . . . . . . 0 25537 1 151 2 6.88024 . 8.48724 . . . . . . . . . . 0 25537 1 152 1 7.41082 . 9.527514 . . . . . . . . . . 0 25537 1 152 2 6.77909 . 21.310625 . . . . . . . . . . 0 25537 1 153 1 7.48484 . 13.978689 . . . . . . . . . . 0 25537 1 153 2 6.8016 . 17.454605 . . . . . . . . . . 0 25537 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 25537 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample-Cn-AMP1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_condition-Cn-AMP1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 H 1 HA . . 16 ppm HA . 25537 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $X-PLOR_NIH . . 25537 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 25537 2 10 . . 25537 2 100 . . 25537 2 101 . . 25537 2 102 . . 25537 2 103 . . 25537 2 104 . . 25537 2 105 . . 25537 2 106 . . 25537 2 107 . . 25537 2 108 . . 25537 2 109 . . 25537 2 11 . . 25537 2 110 . . 25537 2 111 . . 25537 2 112 . . 25537 2 113 . . 25537 2 114 . . 25537 2 115 . . 25537 2 116 . . 25537 2 117 . . 25537 2 118 . . 25537 2 119 . . 25537 2 12 . . 25537 2 120 . . 25537 2 121 . . 25537 2 122 . . 25537 2 123 . . 25537 2 124 . . 25537 2 125 . . 25537 2 126 . . 25537 2 127 . . 25537 2 128 . . 25537 2 13 . . 25537 2 14 . . 25537 2 15 . . 25537 2 16 . . 25537 2 17 . . 25537 2 18 . . 25537 2 19 . . 25537 2 2 . . 25537 2 20 . . 25537 2 21 . . 25537 2 22 . . 25537 2 23 . . 25537 2 24 . . 25537 2 25 . . 25537 2 26 . . 25537 2 27 . . 25537 2 28 . . 25537 2 29 . . 25537 2 3 . . 25537 2 30 . . 25537 2 31 . . 25537 2 32 . . 25537 2 33 . . 25537 2 34 . . 25537 2 35 . . 25537 2 36 . . 25537 2 37 . . 25537 2 38 . . 25537 2 39 . . 25537 2 4 . . 25537 2 40 . . 25537 2 41 . . 25537 2 42 . . 25537 2 43 . . 25537 2 44 . . 25537 2 45 . . 25537 2 46 . . 25537 2 47 . . 25537 2 48 . . 25537 2 49 . . 25537 2 5 . . 25537 2 50 . . 25537 2 51 . . 25537 2 52 . . 25537 2 53 . . 25537 2 54 . . 25537 2 55 . . 25537 2 56 . . 25537 2 57 . . 25537 2 58 . . 25537 2 59 . . 25537 2 6 . . 25537 2 60 . . 25537 2 61 . . 25537 2 62 . . 25537 2 63 . . 25537 2 64 . . 25537 2 65 . . 25537 2 66 . . 25537 2 67 . . 25537 2 68 . . 25537 2 69 . . 25537 2 7 . . 25537 2 70 . . 25537 2 71 . . 25537 2 72 . . 25537 2 73 . . 25537 2 74 . . 25537 2 75 . . 25537 2 76 . . 25537 2 77 . . 25537 2 78 . . 25537 2 79 . . 25537 2 8 . . 25537 2 80 . . 25537 2 81 . . 25537 2 82 . . 25537 2 83 . . 25537 2 84 . . 25537 2 85 . . 25537 2 86 . . 25537 2 87 . . 25537 2 88 . . 25537 2 89 . . 25537 2 9 . . 25537 2 90 . . 25537 2 91 . . 25537 2 92 . . 25537 2 93 . . 25537 2 94 . . 25537 2 95 . . 25537 2 96 . . 25537 2 97 . . 25537 2 98 . . 25537 2 99 . . 25537 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1632.74 0.0 height 25537 2 1 10526.919 0.0 volume 25537 2 2 468.779 0.0 height 25537 2 2 3061.16 0.0 volume 25537 2 3 603.079 0.0 height 25537 2 3 5499.77 0.0 volume 25537 2 4 472.224 0.0 height 25537 2 4 2563.7559 0.0 volume 25537 2 5 1980.83 0.0 height 25537 2 5 12279.9 0.0 volume 25537 2 6 557.133 0.0 height 25537 2 6 3475.7986 0.0 volume 25537 2 7 1661.1 0.0 height 25537 2 7 23824.502 0.0 volume 25537 2 8 3208.59 0.0 height 25537 2 8 22101.1 0.0 volume 25537 2 9 1100.85 0.0 height 25537 2 9 18118.635 0.0 volume 25537 2 10 1144.85 0.0 height 25537 2 10 7272.5894 0.0 volume 25537 2 11 259.81 0.0 height 25537 2 11 2063.15 0.0 volume 25537 2 12 822.526 0.0 height 25537 2 12 5307.46 0.0 volume 25537 2 13 447.524 0.0 height 25537 2 13 2524.23 0.0 volume 25537 2 14 1464.79 0.0 height 25537 2 14 10494.162 0.0 volume 25537 2 15 1064.63 0.0 height 25537 2 15 6962.64 0.0 volume 25537 2 16 370.48 0.0 height 25537 2 16 2393.99 0.0 volume 25537 2 17 705.865 0.0 height 25537 2 17 12673.4 0.0 volume 25537 2 18 1361.73 0.0 height 25537 2 18 9882.5205 0.0 volume 25537 2 19 1360.02 0.0 height 25537 2 19 12109.7 0.0 volume 25537 2 20 619.529 0.0 height 25537 2 20 4429.55 0.0 volume 25537 2 21 1029.09 0.0 height 25537 2 21 14969.5 0.0 volume 25537 2 22 135.038 0.0 height 25537 2 22 635.793 0.0 volume 25537 2 23 1257.72 0.0 height 25537 2 23 16877.5 0.0 volume 25537 2 24 482.397 0.0 height 25537 2 24 4592.12 0.0 volume 25537 2 25 569.56 0.0 height 25537 2 25 5384.68 0.0 volume 25537 2 26 42.749 0.0 height 25537 2 26 122.786 0.0 volume 25537 2 27 83.8536 0.0 height 25537 2 27 451.6908 0.0 volume 25537 2 28 41.2651 0.0 height 25537 2 28 118.26982 0.0 volume 25537 2 29 66.8783 0.0 height 25537 2 29 329.13773 0.0 volume 25537 2 30 64.0606 0.0 height 25537 2 30 266.00174 0.0 volume 25537 2 31 64.6275 0.0 height 25537 2 31 318.2571 0.0 volume 25537 2 32 199.0229 0.0 height 25537 2 32 1990.584 0.0 volume 25537 2 33 1572.14 0.0 height 25537 2 33 8233.8 0.0 volume 25537 2 34 1883.5729 0.0 height 25537 2 34 5285.157 0.0 volume 25537 2 35 1883.57 0.0 height 25537 2 35 18757.4 0.0 volume 25537 2 36 41.81 0.0 height 25537 2 36 194.38747 0.0 volume 25537 2 37 46.6065 0.0 height 25537 2 37 130.35622 0.0 volume 25537 2 38 71.2365 0.0 height 25537 2 38 291.3764 0.0 volume 25537 2 39 206.5727 0.0 height 25537 2 39 1680.45 0.0 volume 25537 2 40 163.083 0.0 height 25537 2 40 2456.27 0.0 volume 25537 2 41 183.855 0.0 height 25537 2 41 1874.34 0.0 volume 25537 2 42 239.592 0.0 height 25537 2 42 2661.53 0.0 volume 25537 2 43 186.847 0.0 height 25537 2 43 3494.25 0.0 volume 25537 2 44 187.995 0.0 height 25537 2 44 5124.88 0.0 volume 25537 2 45 251.583 0.0 height 25537 2 45 2789.43 0.0 volume 25537 2 46 184.42 0.0 height 25537 2 46 2146.1 0.0 volume 25537 2 47 934.643 0.0 height 25537 2 47 10804.7 0.0 volume 25537 2 48 1522.2 0.0 height 25537 2 48 11785.1 0.0 volume 25537 2 49 214.9596 0.0 height 25537 2 49 1346.9681 0.0 volume 25537 2 50 84.8145 0.0 height 25537 2 50 544.33234 0.0 volume 25537 2 51 551.8977 0.0 height 25537 2 51 3088.7656 0.0 volume 25537 2 52 408.701 0.0 height 25537 2 52 3524.37 0.0 volume 25537 2 53 72.8799 0.0 height 25537 2 53 400.2919 0.0 volume 25537 2 54 2611.79 0.0 height 25537 2 54 21509.7 0.0 volume 25537 2 55 251.961 0.0 height 25537 2 55 3410.54 0.0 volume 25537 2 56 866.883 0.0 height 25537 2 56 11367.3 0.0 volume 25537 2 57 1137.07 0.0 height 25537 2 57 13479.4 0.0 volume 25537 2 58 1166.2179 0.0 height 25537 2 58 12451.688 0.0 volume 25537 2 59 254.303 0.0 height 25537 2 59 3531.37 0.0 volume 25537 2 60 393.58 0.0 height 25537 2 60 5115.32 0.0 volume 25537 2 61 414.877 0.0 height 25537 2 61 7124.59 0.0 volume 25537 2 62 1429.57 0.0 height 25537 2 62 24117.7 0.0 volume 25537 2 63 1245.1768 0.0 height 25537 2 63 8453.974 0.0 volume 25537 2 64 750.226 0.0 height 25537 2 64 11033.2 0.0 volume 25537 2 65 848.047 0.0 height 25537 2 65 11686.8 0.0 volume 25537 2 66 92.2189 0.0 height 25537 2 66 830.00543 0.0 volume 25537 2 67 110.9348 0.0 height 25537 2 67 1201.075 0.0 volume 25537 2 68 1071.85 0.0 height 25537 2 68 25984.7 0.0 volume 25537 2 69 1269.58 0.0 height 25537 2 69 37349.7 0.0 volume 25537 2 70 981.23 0.0 height 25537 2 70 13276.2 0.0 volume 25537 2 71 998.557 0.0 height 25537 2 71 30647.1 0.0 volume 25537 2 72 1084.81 0.0 height 25537 2 72 18041.1 0.0 volume 25537 2 73 259.064 0.0 height 25537 2 73 1686.37 0.0 volume 25537 2 74 228.059 0.0 height 25537 2 74 1533.56 0.0 volume 25537 2 75 363.468 0.0 height 25537 2 75 6495.35 0.0 volume 25537 2 76 467.66 0.0 height 25537 2 76 4580.22 0.0 volume 25537 2 77 494.922 0.0 height 25537 2 77 10159.8 0.0 volume 25537 2 78 426.73 0.0 height 25537 2 78 4750.73 0.0 volume 25537 2 79 249.43 0.0 height 25537 2 79 4072.62 0.0 volume 25537 2 80 947.781 0.0 height 25537 2 80 21741.5 0.0 volume 25537 2 81 916.478 0.0 height 25537 2 81 15396.3 0.0 volume 25537 2 82 1224.36 0.0 height 25537 2 82 13893.0 0.0 volume 25537 2 83 3013.03 0.0 height 25537 2 83 23108.1 0.0 volume 25537 2 84 3100.87 0.0 height 25537 2 84 45490.3 0.0 volume 25537 2 85 2694.7688 0.0 height 25537 2 85 22546.98 0.0 volume 25537 2 86 2481.0435 0.0 height 25537 2 86 16715.703 0.0 volume 25537 2 87 248.907 0.0 height 25537 2 87 1372.1136 0.0 volume 25537 2 88 1407.97 0.0 height 25537 2 88 9822.52 0.0 volume 25537 2 89 1366.0 0.0 height 25537 2 89 9645.66 0.0 volume 25537 2 90 1579.57 0.0 height 25537 2 90 16409.0 0.0 volume 25537 2 91 1708.41 0.0 height 25537 2 91 9976.78 0.0 volume 25537 2 92 714.6827 0.0 height 25537 2 92 4895.9053 0.0 volume 25537 2 93 524.721 0.0 height 25537 2 93 4582.57 0.0 volume 25537 2 94 52625.3 0.0 height 25537 2 94 199954.0 0.0 volume 25537 2 95 345.888 0.0 height 25537 2 95 3541.85 0.0 volume 25537 2 96 451.835 0.0 height 25537 2 96 7295.78 0.0 volume 25537 2 97 528.823 0.0 height 25537 2 97 4070.46 0.0 volume 25537 2 98 197.878 0.0 height 25537 2 98 1727.48 0.0 volume 25537 2 99 306.835 0.0 height 25537 2 99 2345.11 0.0 volume 25537 2 100 316.3475 0.0 height 25537 2 100 1454.4937 0.0 volume 25537 2 101 1034.97 0.0 height 25537 2 101 6856.66 0.0 volume 25537 2 102 1521.4 0.0 height 25537 2 102 10938.8 0.0 volume 25537 2 103 776.307 0.0 height 25537 2 103 4897.39 0.0 volume 25537 2 104 331.962 0.0 height 25537 2 104 1831.51 0.0 volume 25537 2 105 537.471 0.0 height 25537 2 105 6619.16 0.0 volume 25537 2 106 80.8377 0.0 height 25537 2 106 1004.54 0.0 volume 25537 2 107 394.2758 0.0 height 25537 2 107 3505.8584 0.0 volume 25537 2 108 819.766 0.0 height 25537 2 108 9910.27 0.0 volume 25537 2 109 649.669 0.0 height 25537 2 109 4086.8 0.0 volume 25537 2 110 475.2939 0.0 height 25537 2 110 5040.6016 0.0 volume 25537 2 111 458.67 0.0 height 25537 2 111 6556.65 0.0 volume 25537 2 112 350.76 0.0 height 25537 2 112 3656.62 0.0 volume 25537 2 113 346.24 0.0 height 25537 2 113 4592.98 0.0 volume 25537 2 114 725.122 0.0 height 25537 2 114 8282.91 0.0 volume 25537 2 115 295.9 0.0 height 25537 2 115 5739.96 0.0 volume 25537 2 116 363.47 0.0 height 25537 2 116 9468.63 0.0 volume 25537 2 117 305.175 0.0 height 25537 2 117 3018.13 0.0 volume 25537 2 118 395.381 0.0 height 25537 2 118 4168.1 0.0 volume 25537 2 119 426.53 0.0 height 25537 2 119 4841.75 0.0 volume 25537 2 120 300.076 0.0 height 25537 2 120 5086.02 0.0 volume 25537 2 121 198.353 0.0 height 25537 2 121 3297.32 0.0 volume 25537 2 122 2105.52 0.0 height 25537 2 122 34458.1 0.0 volume 25537 2 123 1771.43 0.0 height 25537 2 123 25779.3 0.0 volume 25537 2 124 341.9237 0.0 height 25537 2 124 1718.4874 0.0 volume 25537 2 125 337.123 0.0 height 25537 2 125 1366.736 0.0 volume 25537 2 126 242.129 0.0 height 25537 2 126 1028.2 0.0 volume 25537 2 127 254.469 0.0 height 25537 2 127 1158.17 0.0 volume 25537 2 128 1661.1 0.0 height 25537 2 128 7743.7783 0.0 volume 25537 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.64739 . 13.60359 . . . . . . . . . . 0 25537 2 1 2 3.9332 . 35.65441 . . . . . . . . . . 0 25537 2 2 1 8.64847 . 13.353524 . . . . . . . . . . 0 25537 2 2 2 2.167 . 32.91369 . . . . . . . . . . 0 25537 2 3 1 8.64238 . 11.267974 . . . . . . . . . . 0 25537 2 3 2 0.99986 . 49.323017 . . . . . . . . . . 0 25537 2 4 1 8.2322 . 11.17795 . . . . . . . . . . 0 25537 2 4 2 4.1769 . 36.769703 . . . . . . . . . . 0 25537 2 5 1 8.23305 . 13.428544 . . . . . . . . . . 0 25537 2 5 2 1.39029 . 32.13848 . . . . . . . . . . 0 25537 2 6 1 8.15451 . 12.953419 . . . . . . . . . . 0 25537 2 6 2 4.24569 . 37.08479 . . . . . . . . . . 0 25537 2 7 1 8.138 . 23.64124 . . . . . . . . . . 0 25537 2 7 2 3.93361 . 46.102165 . . . . . . . . . . 0 25537 2 8 1 8.15521 . 13.183479 . . . . . . . . . . 0 25537 2 8 2 1.42639 . 46.442257 . . . . . . . . . . 0 25537 2 9 1 8.09385 . 16.244287 . . . . . . . . . . 0 25537 2 9 2 3.86836 . 55.039524 . . . . . . . . . . 0 25537 2 10 1 7.9513 . 9.58753 . . . . . . . . . . 0 25537 2 10 2 4.22673 . 33.173756 . . . . . . . . . . 0 25537 2 11 1 7.95433 . 11.147943 . . . . . . . . . . 0 25537 2 11 2 3.17806 . 51.363556 . . . . . . . . . . 0 25537 2 12 1 7.95451 . 11.4980345 . . . . . . . . . . 0 25537 2 12 2 1.91063 . 39.800503 . . . . . . . . . . 0 25537 2 13 1 7.9546 . 11.393006 . . . . . . . . . . 0 25537 2 13 2 1.72154 . 40.66573 . . . . . . . . . . 0 25537 2 14 1 7.92421 . 14.05871 . . . . . . . . . . 0 25537 2 14 2 4.24888 . 35.35933 . . . . . . . . . . 0 25537 2 15 1 7.92439 . 13.973687 . . . . . . . . . . 0 25537 2 15 2 2.41411 . 44.661785 . . . . . . . . . . 0 25537 2 16 1 7.92413 . 12.868397 . . . . . . . . . . 0 25537 2 16 2 2.15121 . 38.41514 . . . . . . . . . . 0 25537 2 17 1 7.92436 . 14.023701 . . . . . . . . . . 0 25537 2 17 2 2.02646 . 95.415184 . . . . . . . . . . 0 25537 2 18 1 7.7892 . 13.083453 . . . . . . . . . . 0 25537 2 18 2 4.30812 . 35.01924 . . . . . . . . . . 0 25537 2 19 1 7.79028 . 16.944471 . . . . . . . . . . 0 25537 2 19 2 2.5382 . 45.667053 . . . . . . . . . . 0 25537 2 20 1 7.78985 . 12.778373 . . . . . . . . . . 0 25537 2 20 2 2.08899 . 43.26642 . . . . . . . . . . 0 25537 2 21 1 7.79 . 12.893402 . . . . . . . . . . 0 25537 2 21 2 1.98654 . 75.13983 . . . . . . . . . . 0 25537 2 22 1 7.16287 . 7.707034 . . . . . . . . . . 0 25537 2 22 2 4.2165 . 32.70363 . . . . . . . . . . 0 25537 2 23 1 7.16128 . 18.574902 . . . . . . . . . . 0 25537 2 23 2 3.18076 . 49.087955 . . . . . . . . . . 0 25537 2 24 1 7.16098 . 18.219809 . . . . . . . . . . 0 25537 2 24 2 1.91106 . 37.05478 . . . . . . . . . . 0 25537 2 25 1 7.16224 . 18.049765 . . . . . . . . . . 0 25537 2 25 2 1.71836 . 37.194813 . . . . . . . . . . 0 25537 2 26 1 8.6473 . 5.3464108 . . . . . . . . . . 0 25537 2 26 2 8.65695 . 39.355385 . . . . . . . . . . 0 25537 2 27 1 8.2322 . 10.662814 . . . . . . . . . . 0 25537 2 27 2 8.44198 . 20.165323 . . . . . . . . . . 0 25537 2 28 1 8.14506 . 4.931301 . . . . . . . . . . 0 25537 2 28 2 8.55353 . 27.722315 . . . . . . . . . . 0 25537 2 29 1 8.14532 . 9.127409 . . . . . . . . . . 0 25537 2 29 2 8.43671 . 34.839195 . . . . . . . . . . 0 25537 2 30 1 7.70951 . 8.627276 . . . . . . . . . . 0 25537 2 30 2 7.23685 . 42.236145 . . . . . . . . . . 0 25537 2 31 1 7.69137 . 8.442228 . . . . . . . . . . 0 25537 2 31 2 7.24256 . 46.00214 . . . . . . . . . . 0 25537 2 32 1 7.48233 . 21.615704 . . . . . . . . . . 0 25537 2 32 2 6.80013 . 40.01556 . . . . . . . . . . 0 25537 2 33 1 7.40912 . 11.012906 . . . . . . . . . . 0 25537 2 33 2 6.77285 . 31.638348 . . . . . . . . . . 0 25537 2 34 1 6.79364 . 10.802852 . . . . . . . . . . 0 25537 2 34 2 7.48221 . 80.12115 . . . . . . . . . . 0 25537 2 35 1 6.77047 . 10.802852 . . . . . . . . . . 0 25537 2 35 2 7.41432 . 80.12115 . . . . . . . . . . 0 25537 2 36 1 7.2346 . 6.78179 . . . . . . . . . . 0 25537 2 36 2 7.6997 . 37.374863 . . . . . . . . . . 0 25537 2 37 1 7.16234 . 5.141357 . . . . . . . . . . 0 25537 2 37 2 7.37117 . 27.732319 . . . . . . . . . . 0 25537 2 38 1 7.41297 . 9.487504 . . . . . . . . . . 0 25537 2 38 2 7.23585 . 7.0418587 . . . . . . . . . . 0 25537 2 39 1 4.22807 . 15.684139 . . . . . . . . . . 0 25537 2 39 2 4.05466 . 36.87973 . . . . . . . . . . 0 25537 2 40 1 4.21541 . 20.325365 . . . . . . . . . . 0 25537 2 40 2 3.17956 . 47.77761 . . . . . . . . . . 0 25537 2 41 1 4.31856 . 22.635975 . . . . . . . . . . 0 25537 2 41 2 2.53523 . 42.261154 . . . . . . . . . . 0 25537 2 42 1 4.25835 . 20.825495 . . . . . . . . . . 0 25537 2 42 2 2.40755 . 41.500954 . . . . . . . . . . 0 25537 2 43 1 4.31743 . 21.690725 . . . . . . . . . . 0 25537 2 43 2 2.09653 . 51.133495 . . . . . . . . . . 0 25537 2 44 1 4.31822 . 24.526474 . . . . . . . . . . 0 25537 2 44 2 2.00163 . 65.732346 . . . . . . . . . . 0 25537 2 45 1 4.21192 . 20.480406 . . . . . . . . . . 0 25537 2 45 2 1.91187 . 42.18613 . . . . . . . . . . 0 25537 2 46 1 4.21738 . 20.34537 . . . . . . . . . . 0 25537 2 46 2 1.72227 . 41.110847 . . . . . . . . . . 0 25537 2 47 1 4.25409 . 16.614386 . . . . . . . . . . 0 25537 2 47 2 1.4255 . 48.862896 . . . . . . . . . . 0 25537 2 48 1 4.1507 . 15.679139 . . . . . . . . . . 0 25537 2 48 2 1.38962 . 31.473307 . . . . . . . . . . 0 25537 2 49 1 4.08329 . 12.153207 . . . . . . . . . . 0 25537 2 49 2 1.29124 . 38.435143 . . . . . . . . . . 0 25537 2 50 1 4.11335 . 14.223754 . . . . . . . . . . 0 25537 2 50 2 0.98413 . 42.106113 . . . . . . . . . . 0 25537 2 51 1 4.04992 . 9.58753 . . . . . . . . . . 0 25537 2 51 2 4.36015 . 40.835773 . . . . . . . . . . 0 25537 2 52 1 3.94394 . 16.759422 . . . . . . . . . . 0 25537 2 52 2 2.16622 . 39.475418 . . . . . . . . . . 0 25537 2 53 1 3.96575 . 7.952099 . . . . . . . . . . 0 25537 2 53 2 1.6027 . 45.897114 . . . . . . . . . . 0 25537 2 54 1 3.94523 . 14.24876 . . . . . . . . . . 0 25537 2 54 2 1.0028 . 46.37724 . . . . . . . . . . 0 25537 2 55 1 3.17605 . 27.592281 . . . . . . . . . . 0 25537 2 55 2 4.2183 . 36.259567 . . . . . . . . . . 0 25537 2 56 1 3.17695 . 26.291939 . . . . . . . . . . 0 25537 2 56 2 1.90855 . 39.10032 . . . . . . . . . . 0 25537 2 57 1 3.17649 . 24.346426 . . . . . . . . . . 0 25537 2 57 2 1.71654 . 41.46094 . . . . . . . . . . 0 25537 2 58 1 3.01988 . 18.624914 . . . . . . . . . . 0 25537 2 58 2 1.28334 . 36.169544 . . . . . . . . . . 0 25537 2 59 1 2.55578 . 26.016865 . . . . . . . . . . 0 25537 2 59 2 4.31849 . 34.364067 . . . . . . . . . . 0 25537 2 60 1 2.50383 . 26.016865 . . . . . . . . . . 0 25537 2 60 2 4.31762 . 36.024506 . . . . . . . . . . 0 25537 2 61 1 2.38471 . 33.89895 . . . . . . . . . . 0 25537 2 61 2 4.25884 . 35.204292 . . . . . . . . . . 0 25537 2 62 1 2.5546 . 26.79207 . . . . . . . . . . 0 25537 2 62 2 2.10964 . 47.762604 . . . . . . . . . . 0 25537 2 63 1 2.48186 . 12.323252 . . . . . . . . . . 0 25537 2 63 2 1.97715 . 38.6502 . . . . . . . . . . 0 25537 2 64 1 2.36872 . 28.122423 . . . . . . . . . . 0 25537 2 64 2 2.01867 . 35.964493 . . . . . . . . . . 0 25537 2 65 1 2.41791 . 26.016865 . . . . . . . . . . 0 25537 2 65 2 2.16194 . 38.87526 . . . . . . . . . . 0 25537 2 66 1 2.27178 . 16.304302 . . . . . . . . . . 0 25537 2 66 2 1.57596 . 35.10927 . . . . . . . . . . 0 25537 2 67 1 2.27121 . 22.65598 . . . . . . . . . . 0 25537 2 67 2 1.29677 . 42.33117 . . . . . . . . . . 0 25537 2 68 1 2.16351 . 31.083204 . . . . . . . . . . 0 25537 2 68 2 2.41545 . 52.043736 . . . . . . . . . . 0 25537 2 69 1 1.97556 . 32.118473 . . . . . . . . . . 0 25537 2 69 2 2.49645 . 71.48887 . . . . . . . . . . 0 25537 2 70 1 2.02516 . 25.716787 . . . . . . . . . . 0 25537 2 70 2 2.38283 . 41.42093 . . . . . . . . . . 0 25537 2 71 1 2.15282 . 35.54938 . . . . . . . . . . 0 25537 2 71 2 0.99883 . 51.023468 . . . . . . . . . . 0 25537 2 72 1 1.8977 . 24.451452 . . . . . . . . . . 0 25537 2 72 2 3.17977 . 48.897903 . . . . . . . . . . 0 25537 2 73 1 2.17123 . 12.323252 . . . . . . . . . . 0 25537 2 73 2 3.94573 . 34.839195 . . . . . . . . . . 0 25537 2 74 1 2.14569 . 12.323252 . . . . . . . . . . 0 25537 2 74 2 3.94453 . 34.594128 . . . . . . . . . . 0 25537 2 75 1 2.14556 . 42.011086 . . . . . . . . . . 0 25537 2 75 2 4.27097 . 36.579655 . . . . . . . . . . 0 25537 2 76 1 2.09401 . 17.964743 . . . . . . . . . . 0 25537 2 76 2 4.31357 . 42.78129 . . . . . . . . . . 0 25537 2 77 1 1.98438 . 31.238245 . . . . . . . . . . 0 25537 2 77 2 4.31096 . 46.64731 . . . . . . . . . . 0 25537 2 78 1 1.90029 . 23.556217 . . . . . . . . . . 0 25537 2 78 2 4.21645 . 34.088997 . . . . . . . . . . 0 25537 2 79 1 1.71904 . 31.913422 . . . . . . . . . . 0 25537 2 79 2 4.21696 . 35.01924 . . . . . . . . . . 0 25537 2 80 1 1.71195 . 37.729958 . . . . . . . . . . 0 25537 2 80 2 3.18085 . 47.317486 . . . . . . . . . . 0 25537 2 81 1 1.71754 . 36.77971 . . . . . . . . . . 0 25537 2 81 2 1.91064 . 38.295105 . . . . . . . . . . 0 25537 2 82 1 1.89865 . 23.811283 . . . . . . . . . . 0 25537 2 82 2 1.71844 . 37.384865 . . . . . . . . . . 0 25537 2 83 1 1.42132 . 16.694407 . . . . . . . . . . 0 25537 2 83 2 4.25491 . 35.46936 . . . . . . . . . . 0 25537 2 84 1 1.38745 . 15.57411 . . . . . . . . . . 0 25537 2 84 2 4.16109 . 84.39728 . . . . . . . . . . 0 25537 2 85 1 1.29028 . 9.58753 . . . . . . . . . . 0 25537 2 85 2 3.047 . 63.13166 . . . . . . . . . . 0 25537 2 86 1 1.25815 . 6.846807 . . . . . . . . . . 0 25537 2 86 2 3.04663 . 64.396996 . . . . . . . . . . 0 25537 2 87 1 1.28598 . 10.352733 . . . . . . . . . . 0 25537 2 87 2 4.08174 . 29.722843 . . . . . . . . . . 0 25537 2 88 1 1.0336 . 13.903669 . . . . . . . . . . 0 25537 2 88 2 3.94493 . 33.7239 . . . . . . . . . . 0 25537 2 89 1 0.9698 . 14.203749 . . . . . . . . . . 0 25537 2 89 2 3.94602 . 33.433823 . . . . . . . . . . 0 25537 2 90 1 1.02845 . 12.793376 . . . . . . . . . . 0 25537 2 90 2 2.16662 . 48.902905 . . . . . . . . . . 0 25537 2 91 1 0.96433 . 10.0676565 . . . . . . . . . . 0 25537 2 91 2 2.1647 . 44.626778 . . . . . . . . . . 0 25537 2 92 1 0.78717 . 12.193218 . . . . . . . . . . 0 25537 2 92 2 1.22339 . 37.32985 . . . . . . . . . . 0 25537 2 93 1 2.14636 . 17.719675 . . . . . . . . . . 0 25537 2 93 2 1.99789 . 30.778122 . . . . . . . . . . 0 25537 2 94 1 2.07094 . 6.8868175 . . . . . . . . . . 0 25537 2 94 2 2.0705 . 32.678623 . . . . . . . . . . 0 25537 2 95 1 4.32053 . 19.200068 . . . . . . . . . . 0 25537 2 95 2 7.80277 . 44.79182 . . . . . . . . . . 0 25537 2 96 1 4.25251 . 23.386171 . . . . . . . . . . 0 25537 2 96 2 7.9324 . 54.884483 . . . . . . . . . . 0 25537 2 97 1 4.20756 . 15.143996 . . . . . . . . . . 0 25537 2 97 2 7.95443 . 33.963963 . . . . . . . . . . 0 25537 2 98 1 4.25724 . 17.46961 . . . . . . . . . . 0 25537 2 98 2 8.15665 . 36.804714 . . . . . . . . . . 0 25537 2 99 1 4.15171 . 14.888929 . . . . . . . . . . 0 25537 2 99 2 8.24174 . 40.125587 . . . . . . . . . . 0 25537 2 100 1 4.00555 . 6.846807 . . . . . . . . . . 0 25537 2 100 2 8.14029 . 35.10927 . . . . . . . . . . 0 25537 2 101 1 3.97639 . 13.113461 . . . . . . . . . . 0 25537 2 101 2 8.13984 . 34.994232 . . . . . . . . . . 0 25537 2 102 1 3.92574 . 13.953682 . . . . . . . . . . 0 25537 2 102 2 8.13457 . 38.83525 . . . . . . . . . . 0 25537 2 103 1 3.85423 . 13.98369 . . . . . . . . . . 0 25537 2 103 2 8.10174 . 33.553852 . . . . . . . . . . 0 25537 2 104 1 3.82209 . 9.58753 . . . . . . . . . . 0 25537 2 104 2 8.10137 . 32.948696 . . . . . . . . . . 0 25537 2 105 1 3.94592 . 26.747059 . . . . . . . . . . 0 25537 2 105 2 8.64948 . 33.49884 . . . . . . . . . . 0 25537 2 106 1 3.1746 . 27.677303 . . . . . . . . . . 0 25537 2 106 2 7.95958 . 31.388285 . . . . . . . . . . 0 25537 2 107 1 3.03931 . 17.76969 . . . . . . . . . . 0 25537 2 107 2 7.89423 . 42.36118 . . . . . . . . . . 0 25537 2 108 1 3.17575 . 25.04661 . . . . . . . . . . 0 25537 2 108 2 7.16952 . 37.674942 . . . . . . . . . . 0 25537 2 109 1 2.56247 . 12.323252 . . . . . . . . . . 0 25537 2 109 2 7.80026 . 38.785236 . . . . . . . . . . 0 25537 2 110 1 2.4893 . 20.54042 . . . . . . . . . . 0 25537 2 110 2 7.80225 . 41.110847 . . . . . . . . . . 0 25537 2 111 1 2.40535 . 17.799698 . . . . . . . . . . 0 25537 2 111 2 7.93167 . 53.038998 . . . . . . . . . . 0 25537 2 112 1 2.36898 . 12.323252 . . . . . . . . . . 0 25537 2 112 2 7.93316 . 52.993984 . . . . . . . . . . 0 25537 2 113 1 2.14696 . 26.471987 . . . . . . . . . . 0 25537 2 113 2 7.93362 . 47.412514 . . . . . . . . . . 0 25537 2 114 1 2.09354 . 13.003432 . . . . . . . . . . 0 25537 2 114 2 7.80264 . 65.79736 . . . . . . . . . . 0 25537 2 115 1 2.02146 . 30.473042 . . . . . . . . . . 0 25537 2 115 2 7.93197 . 48.062687 . . . . . . . . . . 0 25537 2 116 1 1.97401 . 30.297997 . . . . . . . . . . 0 25537 2 116 2 7.80289 . 67.877914 . . . . . . . . . . 0 25537 2 117 1 2.15881 . 19.390118 . . . . . . . . . . 0 25537 2 117 2 8.64817 . 32.753643 . . . . . . . . . . 0 25537 2 118 1 1.90274 . 21.160583 . . . . . . . . . . 0 25537 2 118 2 7.95223 . 35.979492 . . . . . . . . . . 0 25537 2 119 1 1.8989 . 24.151373 . . . . . . . . . . 0 25537 2 119 2 7.17116 . 36.544643 . . . . . . . . . . 0 25537 2 120 1 1.71343 . 36.14454 . . . . . . . . . . 0 25537 2 120 2 7.16983 . 36.874733 . . . . . . . . . . 0 25537 2 121 1 1.71888 . 35.304314 . . . . . . . . . . 0 25537 2 121 2 7.95361 . 34.619137 . . . . . . . . . . 0 25537 2 122 1 1.42141 . 16.959475 . . . . . . . . . . 0 25537 2 122 2 8.16174 . 88.62339 . . . . . . . . . . 0 25537 2 123 1 1.38931 . 16.374321 . . . . . . . . . . 0 25537 2 123 2 8.23995 . 68.803154 . . . . . . . . . . 0 25537 2 124 1 1.29095 . 8.687293 . . . . . . . . . . 0 25537 2 124 2 7.89924 . 40.77076 . . . . . . . . . . 0 25537 2 125 1 1.2578 . 7.23691 . . . . . . . . . . 0 25537 2 125 2 7.89491 . 42.671265 . . . . . . . . . . 0 25537 2 126 1 1.02377 . 6.846807 . . . . . . . . . . 0 25537 2 126 2 8.64759 . 33.553852 . . . . . . . . . . 0 25537 2 127 1 0.96134 . 6.846807 . . . . . . . . . . 0 25537 2 127 2 8.64997 . 33.938957 . . . . . . . . . . 0 25537 2 128 1 7.79101 . 18.64492 . . . . . . . . . . 0 25537 2 128 2 4.35317 . 46.102165 . . . . . . . . . . 0 25537 2 stop_ save_