data_34343 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34343 _Entry.Title ; P31-43. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-20 _Entry.Accession_date 2018-12-20 _Entry.Last_release_date 2019-03-13 _Entry.Original_release_date 2019-03-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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' 34343 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 L. Calvanese L. . . . 34343 2 G. D'Auria G. . . . 34343 3 F. Falcigno F. . . . 34343 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 34343 'STRUCTURE FROM CYANA 2.1' . 34343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34343 spectral_peak_list 1 34343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 34343 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-31 2018-12-20 update BMRB 'update entry citation' 34343 1 . . 2019-03-14 2018-12-20 original author 'original release' 34343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34340 'peptide LGQQQPFPPQQPY' 34343 BMRB 34342 'peptide LGQQQAFPPQQPY' 34343 PDB 6QB1 . 34343 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34343 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/psc.3161 _Citation.PubMed_ID 30912242 _Citation.Full_citation . _Citation.Title ; Structural insights on P31-43, a gliadin peptide able to promote an innate but not an adaptive response in celiac disease ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 5 _Citation.Journal_ASTM JPSIEI _Citation.Journal_ISSN 1075-2617 _Citation.Journal_CSD 1225 _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 e3161 _Citation.Page_last e3161 _Citation.Year 2019 _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 Luisa Calvanese L. . . . 34343 1 2 Merlin Nanayakkara M. . . . 34343 1 3 Rosita Aitoro R. . . . 34343 1 4 Marina Sanseverino M. . . . 34343 1 5 'Anna Lucia' Tornesello A. L. . . 34343 1 6 Lucia Falcigno L. . . . 34343 1 7 Gabriella D'Auria G. . . . 34343 1 8 'Maria Vittoria' Barone M. V. . . 34343 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34343 _Assembly.ID 1 _Assembly.Name LEU-GLY-GLN-GLN-GLN-PRO-PHE-PRO-PRO-GLN-GLN-PRO-TYR _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 . . . . . . 34343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34343 _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 ; LGQQQPAPPQQPY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1451.580 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 34343 1 2 . GLY . 34343 1 3 . GLN . 34343 1 4 . GLN . 34343 1 5 . GLN . 34343 1 6 . PRO . 34343 1 7 . ALA . 34343 1 8 . PRO . 34343 1 9 . PRO . 34343 1 10 . GLN . 34343 1 11 . GLN . 34343 1 12 . PRO . 34343 1 13 . TYR . 34343 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 34343 1 . GLY 2 2 34343 1 . GLN 3 3 34343 1 . GLN 4 4 34343 1 . GLN 5 5 34343 1 . PRO 6 6 34343 1 . ALA 7 7 34343 1 . PRO 8 8 34343 1 . PRO 9 9 34343 1 . GLN 10 10 34343 1 . GLN 11 11 34343 1 . PRO 12 12 34343 1 . TYR 13 13 34343 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 34343 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34343 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 34343 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34343 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM 1H 5676, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 34343 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 34343 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 34343 1 pressure 1 . atm 34343 1 temperature 298 . K 34343 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34343 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34343 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34343 1 . 'data analysis' 34343 1 . 'peak picking' 34343 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34343 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34343 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34343 2 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 34343 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34343 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 34343 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 34343 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34343 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34343 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34343 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 34343 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0 internal direct 1.0 . . . . . 34343 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 34343 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34343 1 2 '2D 1H-1H NOESY' . . . 34343 1 3 '2D 1H-1H ROESY' . . . 34343 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 LEU HA H 1 3.909 0.020 . 1 . . . . A 1 LEU HA . 34343 1 2 . 1 1 1 1 LEU HB2 H 1 1.579 0.020 . 1 . . . . A 1 LEU HB2 . 34343 1 3 . 1 1 1 1 LEU HD11 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD11 . 34343 1 4 . 1 1 1 1 LEU HD12 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD12 . 34343 1 5 . 1 1 1 1 LEU HD13 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD13 . 34343 1 6 . 1 1 1 1 LEU HD21 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD21 . 34343 1 7 . 1 1 1 1 LEU HD22 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD22 . 34343 1 8 . 1 1 1 1 LEU HD23 H 1 0.792 0.020 . 1 . . . . A 1 LEU HD23 . 34343 1 9 . 1 1 2 2 GLY H H 1 8.587 0.020 . 1 . . . . A 2 GLY H . 34343 1 10 . 1 1 2 2 GLY HA2 H 1 3.854 0.020 . 1 . . . . A 2 GLY HA2 . 34343 1 11 . 1 1 2 2 GLY HA3 H 1 3.854 0.020 . 1 . . . . A 2 GLY HA3 . 34343 1 12 . 1 1 3 3 GLN H H 1 8.283 0.020 . 1 . . . . A 3 GLN H . 34343 1 13 . 1 1 3 3 GLN HA H 1 4.193 0.020 . 1 . . . . A 3 GLN HA . 34343 1 14 . 1 1 3 3 GLN HB2 H 1 1.931 0.020 . 2 . . . . A 3 GLN HB2 . 34343 1 15 . 1 1 3 3 GLN HB3 H 1 1.809 0.020 . 2 . . . . A 3 GLN HB3 . 34343 1 16 . 1 1 3 3 GLN HG2 H 1 2.206 0.020 . 1 . . . . A 3 GLN HG2 . 34343 1 17 . 1 1 3 3 GLN HG3 H 1 2.206 0.020 . 1 . . . . A 3 GLN HG3 . 34343 1 18 . 1 1 4 4 GLN H H 1 8.373 0.020 . 1 . . . . A 4 GLN H . 34343 1 19 . 1 1 4 4 GLN HA H 1 4.163 0.020 . 1 . . . . A 4 GLN HA . 34343 1 20 . 1 1 4 4 GLN HB2 H 1 1.910 0.020 . 2 . . . . A 4 GLN HB2 . 34343 1 21 . 1 1 4 4 GLN HB3 H 1 1.824 0.020 . 2 . . . . A 4 GLN HB3 . 34343 1 22 . 1 1 4 4 GLN HG2 H 1 2.196 0.020 . 1 . . . . A 4 GLN HG2 . 34343 1 23 . 1 1 4 4 GLN HG3 H 1 2.196 0.020 . 1 . . . . A 4 GLN HG3 . 34343 1 24 . 1 1 5 5 GLN H H 1 8.344 0.020 . 1 . . . . A 5 GLN H . 34343 1 25 . 1 1 5 5 GLN HA H 1 4.464 0.020 . 1 . . . . A 5 GLN HA . 34343 1 26 . 1 1 5 5 GLN HB2 H 1 1.928 0.020 . 2 . . . . A 5 GLN HB2 . 34343 1 27 . 1 1 5 5 GLN HB3 H 1 1.804 0.020 . 2 . . . . A 5 GLN HB3 . 34343 1 28 . 1 1 5 5 GLN HG2 H 1 2.234 0.020 . 1 . . . . A 5 GLN HG2 . 34343 1 29 . 1 1 5 5 GLN HG3 H 1 2.234 0.020 . 1 . . . . A 5 GLN HG3 . 34343 1 30 . 1 1 6 6 PRO HA H 1 4.237 0.020 . 1 . . . . A 6 PRO HA . 34343 1 31 . 1 1 6 6 PRO HB2 H 1 2.121 0.020 . 1 . . . . A 6 PRO HB2 . 34343 1 32 . 1 1 6 6 PRO HB3 H 1 2.121 0.020 . 1 . . . . A 6 PRO HB3 . 34343 1 33 . 1 1 6 6 PRO HG2 H 1 1.836 0.020 . 1 . . . . A 6 PRO HG2 . 34343 1 34 . 1 1 6 6 PRO HG3 H 1 1.836 0.020 . 1 . . . . A 6 PRO HG3 . 34343 1 35 . 1 1 6 6 PRO HD2 H 1 3.481 0.020 . 1 . . . . A 6 PRO HD2 . 34343 1 36 . 1 1 6 6 PRO HD3 H 1 3.481 0.020 . 1 . . . . A 6 PRO HD3 . 34343 1 37 . 1 1 7 7 ALA H H 1 8.228 0.020 . 1 . . . . A 7 ALA H . 34343 1 38 . 1 1 7 7 ALA HA H 1 4.431 0.020 . 1 . . . . A 7 ALA HA . 34343 1 39 . 1 1 7 7 ALA HB1 H 1 1.185 0.020 . 1 . . . . A 7 ALA HB1 . 34343 1 40 . 1 1 7 7 ALA HB2 H 1 1.185 0.020 . 1 . . . . A 7 ALA HB2 . 34343 1 41 . 1 1 7 7 ALA HB3 H 1 1.185 0.020 . 1 . . . . A 7 ALA HB3 . 34343 1 42 . 1 1 8 8 PRO HA H 1 4.527 0.020 . 1 . . . . A 8 PRO HA . 34343 1 43 . 1 1 8 8 PRO HB2 H 1 2.187 0.020 . 2 . . . . A 8 PRO HB2 . 34343 1 44 . 1 1 8 8 PRO HB3 H 1 1.688 0.020 . 2 . . . . A 8 PRO HB3 . 34343 1 45 . 1 1 8 8 PRO HG2 H 1 1.880 0.020 . 1 . . . . A 8 PRO HG2 . 34343 1 46 . 1 1 8 8 PRO HG3 H 1 1.880 0.020 . 1 . . . . A 8 PRO HG3 . 34343 1 47 . 1 1 8 8 PRO HD2 H 1 3.662 0.020 . 2 . . . . A 8 PRO HD2 . 34343 1 48 . 1 1 8 8 PRO HD3 H 1 3.456 0.020 . 2 . . . . A 8 PRO HD3 . 34343 1 49 . 1 1 9 9 PRO HA H 1 4.246 0.020 . 1 . . . . A 9 PRO HA . 34343 1 50 . 1 1 9 9 PRO HB2 H 1 2.131 0.020 . 2 . . . . A 9 PRO HB2 . 34343 1 51 . 1 1 9 9 PRO HB3 H 1 1.754 0.020 . 2 . . . . A 9 PRO HB3 . 34343 1 52 . 1 1 9 9 PRO HG2 H 1 1.853 0.020 . 1 . . . . A 9 PRO HG2 . 34343 1 53 . 1 1 9 9 PRO HG3 H 1 1.853 0.020 . 1 . . . . A 9 PRO HG3 . 34343 1 54 . 1 1 9 9 PRO HD2 H 1 3.641 0.020 . 2 . . . . A 9 PRO HD2 . 34343 1 55 . 1 1 9 9 PRO HD3 H 1 3.477 0.020 . 2 . . . . A 9 PRO HD3 . 34343 1 56 . 1 1 10 10 GLN H H 1 8.271 0.020 . 1 . . . . A 10 GLN H . 34343 1 57 . 1 1 10 10 GLN HA H 1 4.112 0.020 . 1 . . . . A 10 GLN HA . 34343 1 58 . 1 1 10 10 GLN HB2 H 1 1.922 0.020 . 2 . . . . A 10 GLN HB2 . 34343 1 59 . 1 1 10 10 GLN HB3 H 1 1.807 0.020 . 2 . . . . A 10 GLN HB3 . 34343 1 60 . 1 1 10 10 GLN HG2 H 1 2.300 0.020 . 2 . . . . A 10 GLN HG2 . 34343 1 61 . 1 1 10 10 GLN HG3 H 1 2.194 0.020 . 2 . . . . A 10 GLN HG3 . 34343 1 62 . 1 1 11 11 GLN H H 1 8.236 0.020 . 1 . . . . A 11 GLN H . 34343 1 63 . 1 1 11 11 GLN HA H 1 4.540 0.020 . 1 . . . . A 11 GLN HA . 34343 1 64 . 1 1 11 11 GLN HB2 H 1 1.726 0.020 . 1 . . . . A 11 GLN HB2 . 34343 1 65 . 1 1 11 11 GLN HB3 H 1 1.726 0.020 . 1 . . . . A 11 GLN HB3 . 34343 1 66 . 1 1 11 11 GLN HG2 H 1 2.176 0.020 . 1 . . . . A 11 GLN HG2 . 34343 1 67 . 1 1 11 11 GLN HG3 H 1 2.176 0.020 . 1 . . . . A 11 GLN HG3 . 34343 1 68 . 1 1 12 12 PRO HA H 1 4.222 0.020 . 1 . . . . A 12 PRO HA . 34343 1 69 . 1 1 12 12 PRO HB2 H 1 2.034 0.020 . 2 . . . . A 12 PRO HB2 . 34343 1 70 . 1 1 12 12 PRO HB3 H 1 1.702 0.020 . 2 . . . . A 12 PRO HB3 . 34343 1 71 . 1 1 12 12 PRO HG2 H 1 1.801 0.020 . 1 . . . . A 12 PRO HG2 . 34343 1 72 . 1 1 12 12 PRO HG3 H 1 1.801 0.020 . 1 . . . . A 12 PRO HG3 . 34343 1 73 . 1 1 12 12 PRO HD2 H 1 3.566 0.020 . 2 . . . . A 12 PRO HD2 . 34343 1 74 . 1 1 12 12 PRO HD3 H 1 3.476 0.020 . 2 . . . . A 12 PRO HD3 . 34343 1 75 . 1 1 13 13 TYR H H 1 7.828 0.020 . 1 . . . . A 13 TYR H . 34343 1 76 . 1 1 13 13 TYR HA H 1 4.392 0.020 . 1 . . . . A 13 TYR HA . 34343 1 77 . 1 1 13 13 TYR HB2 H 1 2.933 0.020 . 2 . . . . A 13 TYR HB2 . 34343 1 78 . 1 1 13 13 TYR HB3 H 1 2.848 0.020 . 2 . . . . A 13 TYR HB3 . 34343 1 79 . 1 1 13 13 TYR HD1 H 1 6.985 0.020 . 1 . . . . A 13 TYR HD1 . 34343 1 80 . 1 1 13 13 TYR HD2 H 1 6.985 0.020 . 1 . . . . A 13 TYR HD2 . 34343 1 81 . 1 1 13 13 TYR HE1 H 1 6.680 0.020 . 1 . . . . A 13 TYR HE1 . 34343 1 82 . 1 1 13 13 TYR HE2 H 1 6.680 0.020 . 1 . . . . A 13 TYR HE2 . 34343 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 34343 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 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 ; # Number of dimensions 2 # INAME 1 H1 # INAME 2 H1 1 8.283 8.373 0 U 4.219e+02 0.00e+00 - 0 22 4 0 # H Q3/H Q4 3 8.283 8.587 0 U 2.544e+02 0.00e+00 - 0 22 2 0 # H Q3/H G2 4 8.587 8.283 0 U 5.500e+01 0.00e+00 - 0 2 22 0 # H G2/H Q3 6 3.993 1.801 0 U 2.667e+02 0.00e+00 - 0 105 109 0 # HA/HB2 24 7 3.993 8.111 0 U 1.188e+02 0.00e+00 - 0 105 106 0 # HA/H 24 8 3.993 1.660 0 U 7.182e+01 0.00e+00 - 0 105 110 0 # HA/HB3 24 9 3.993 2.172 0 U 2.314e+02 0.00e+00 - 0 105 107 0 # HA/HG2 24 10 3.993 2.035 0 U 1.198e+02 0.00e+00 - 0 105 108 0 # HA/HG3 24 11 1.928 1.928 0 U 6.760e+07 0.00e+00 - 0 11 11 0 # HB2/HB2 Q5 13 1.928 2.234 0 U 1.354e+03 0.00e+00 - 0 11 10 0 # HB2/HG Q5 14 1.928 8.344 0 U 1.454e+02 0.00e+00 - 0 11 9 0 # HB2/H Q5 15 1.928 4.464 0 U 6.549e+02 0.00e+00 - 0 11 8 0 # HB2/HA Q5 16 2.295 2.295 0 U 1.633e+05 0.00e+00 - 0 48 48 0 # HB2/HB2 12 17 2.295 1.841 0 U 1.981e+02 0.00e+00 - 0 48 49 0 # HB2/HB3 12 18 2.295 4.527 0 U 1.960e+02 0.00e+00 - 0 48 46 0 # HB2/HA 12 19 2.295 8.137 0 U 4.354e+01 0.00e+00 - 0 48 47 0 # HB2/H 12 22 4.527 1.688 0 U 9.718e+01 0.00e+00 - 0 70 116 0 # HA/HB3 P8 24 4.527 1.880 0 U 1.524e+02 0.00e+00 - 0 70 74 0 # HA/HG P8 28 4.527 2.187 0 U 2.177e+02 0.00e+00 - 0 70 73 0 # HA/HB2 P8 32 3.481 1.836 0 U 1.039e+03 0.00e+00 - 0 98 101 0 # HD/HG P6 33 3.481 4.464 0 U 2.247e+03 0.00e+00 - 0 98 8 0 # HD P6/HA Q5 35 3.909 1.579 0 U 2.723e+03 0.00e+00 - 0 92 91 0 # HA/HB2 L1 36 3.909 8.587 0 U 1.874e+03 0.00e+00 - 0 92 2 0 # HA L1/H G2 37 3.909 0.792 0 U 2.692e+03 0.00e+00 - 0 92 93 0 # HA/HD L1 38 4.424 4.424 0 U 3.121e+03 0.00e+00 - 0 51 51 0 # HA/HA 13 39 4.424 2.873 0 U 6.412e+01 0.00e+00 - 0 51 54 0 # HA/HB3 13 40 4.424 8.128 0 U 9.819e+00 0.00e+00 - 0 51 52 0 # HA/H 13 41 4.424 3.011 0 U 2.826e+01 0.00e+00 - 0 51 53 0 # HA/HB2 13 42 1.922 1.922 0 U 4.891e+07 0.00e+00 - 0 103 103 0 # HB2/HB2 Q10 44 1.922 8.271 0 U 1.104e+02 0.00e+00 - 0 103 26 0 # HB2/H Q10 45 1.922 2.300 0 U 3.878e+02 0.00e+00 - 0 103 27 0 # HB2/HG2 Q10 46 1.922 4.112 0 U 6.664e+02 0.00e+00 - 0 103 25 0 # HB2/HA Q10 48 4.424 4.424 0 U 3.121e+03 0.00e+00 - 0 55 55 0 # HA/HA 14 50 4.424 3.006 0 U 2.822e+01 0.00e+00 - 0 55 57 0 # HA/HB2 14 51 4.424 8.038 0 U 1.785e+01 0.00e+00 - 0 55 56 0 # HA/H 14 53 2.318 4.156 0 U 6.680e+02 0.00e+00 - 0 40 38 0 # HB/HA 10 54 2.318 1.763 0 U 2.285e+02 0.00e+00 - 0 40 41 0 # HB/HG 10 55 2.318 8.217 0 U 1.242e+02 0.00e+00 - 0 40 39 0 # HB/H 10 57 1.804 2.302 0 U 2.364e+02 0.00e+00 - 0 16 15 0 # HG/HB2 4 58 1.804 4.190 0 U 2.067e+03 0.00e+00 - 0 16 13 0 # HG/HA 4 59 1.804 8.328 0 U 1.187e+01 0.00e+00 - 0 16 14 0 # HG/H 4 61 2.173 2.173 0 U 6.791e+06 0.00e+00 - 0 113 113 0 # HG/HG 25 62 2.173 4.321 0 U 2.102e+02 0.00e+00 - 0 113 111 0 # HG/HA 25 63 2.173 8.060 0 U 1.613e+01 0.00e+00 - 0 113 112 0 # HG/H 25 64 2.173 1.666 0 U 2.799e+03 0.00e+00 - 0 113 115 0 # HG/HB3 25 65 2.173 1.846 0 U 4.317e+02 0.00e+00 - 0 113 114 0 # HG/HB2 25 67 1.704 1.941 0 U 3.115e+03 0.00e+00 - 0 94 90 0 # HG2/HB3 21 68 1.704 2.075 0 U 2.041e+03 0.00e+00 - 0 94 89 0 # HG2/HB2 21 69 1.704 1.465 0 U 1.635e+01 0.00e+00 - 0 94 95 0 # HG2/HG3 21 70 1.704 3.279 0 U 3.467e+02 0.00e+00 - 0 94 88 0 # HG2/HD3 21 71 1.704 3.333 0 U 2.858e+02 0.00e+00 - 0 94 87 0 # HG2/HD2 21 72 1.704 4.417 0 U 2.358e+02 0.00e+00 - 0 94 86 0 # HG2/HA 21 73 1.941 1.704 0 U 4.854e+02 0.00e+00 - 0 90 94 0 # HB3/HG2 21 74 1.941 1.941 0 U 1.947e+06 0.00e+00 - 0 90 90 0 # HB3/HB3 21 77 1.941 3.279 0 U 1.290e+02 0.00e+00 - 0 90 88 0 # HB3/HD3 21 78 1.941 3.333 0 U 1.285e+02 0.00e+00 - 0 90 87 0 # HB3/HD2 21 79 1.941 4.417 0 U 3.874e+02 0.00e+00 - 0 90 86 0 # HB3/HA 21 80 1.688 4.527 0 U 3.545e+02 0.00e+00 - 0 116 70 0 # HB3/HA P8 82 1.688 3.456 0 U 4.242e+02 0.00e+00 - 0 116 72 0 # HB3/HD3 P8 83 1.688 1.880 0 U 3.688e+03 0.00e+00 - 0 116 74 0 # HB3/HG P8 84 1.688 3.662 0 U 1.097e+02 0.00e+00 - 0 116 71 0 # HB3/HD2 P8 85 1.688 2.187 0 U 1.045e+03 0.00e+00 - 0 116 73 0 # HB3/HB2 P8 86 2.873 4.424 0 U 4.692e+02 0.00e+00 - 0 54 51 0 # HB3/HA 13 88 2.873 8.128 0 U 3.769e+01 0.00e+00 - 0 54 52 0 # HB3/H 13 89 2.873 3.011 0 U 3.137e+02 0.00e+00 - 0 54 53 0 # HB3/HB2 13 90 8.283 8.283 0 U 2.537e+06 0.00e+00 - 0 22 22 0 # H/H Q3 91 8.283 1.809 0 U 2.242e+02 0.00e+00 - 0 22 96 0 # H/HB3 Q3 92 8.283 4.193 0 U 6.364e+02 0.00e+00 - 0 22 21 0 # H/HA Q3 93 8.283 1.931 0 U 1.651e+02 0.00e+00 - 0 22 24 0 # H/HB2 Q3 94 8.283 2.206 0 U 3.234e+02 0.00e+00 - 0 22 23 0 # H/HG Q3 95 8.283 3.854 0 U 1.352e+03 0.00e+00 - 0 22 1 0 # H Q3/HA G2 98 2.194 8.271 0 U 2.745e+02 0.00e+00 - 0 28 26 0 # HG3/H Q10 99 2.194 2.300 0 U 7.457e+00 0.00e+00 - 0 28 27 0 # HG3/HG2 Q10 100 2.194 4.112 0 U 1.165e+03 0.00e+00 - 0 28 25 0 # HG3/HA Q10 101 2.194 1.807 0 U 5.927e+03 0.00e+00 - 0 28 29 0 # HG3/HB3 Q10 103 7.737 2.931 0 U 1.736e+02 0.00e+00 - 0 67 68 0 # H/HB2 17 104 7.737 4.403 0 U 2.543e+02 0.00e+00 - 0 67 66 0 # H/HA 17 105 7.737 2.860 0 U 1.869e+02 0.00e+00 - 0 67 69 0 # H/HB3 17 106 1.809 8.283 0 U 1.342e+02 0.00e+00 - 0 96 22 0 # HB3/H Q3 110 1.809 2.206 0 U 1.923e+03 0.00e+00 - 0 96 23 0 # HB3/HG Q3 112 7.828 2.933 0 U 2.332e+02 0.00e+00 - 0 63 64 0 # H/HB2 Y13 113 7.828 4.392 0 U 3.231e+02 0.00e+00 - 0 63 62 0 # H/HA Y13 114 7.828 2.848 0 U 4.264e+02 0.00e+00 - 0 63 65 0 # H/HB3 Y13 115 7.828 6.985 0 U 6.317e+02 0.00e+00 - 0 63 102 0 # H/HD Y13 116 7.828 6.680 0 U 3.958e+02 0.00e+00 - 0 63 104 0 # H/HE Y13 117 7.828 4.222 0 U 1.737e+03 0.00e+00 - 0 63 81 0 # H Y13/HA P12 120 2.131 4.246 0 U 1.571e+03 0.00e+00 - 0 78 75 0 # HB2/HA P9 121 2.131 1.754 0 U 3.499e+03 0.00e+00 - 0 78 79 0 # HB2/HB3 P9 122 2.131 3.477 0 U 2.256e+02 0.00e+00 - 0 78 77 0 # HB2/HD3 P9 123 2.131 3.641 0 U 6.396e+02 0.00e+00 - 0 78 76 0 # HB2/HD2 P9 124 2.121 3.481 0 U 2.231e+02 0.00e+00 - 0 100 98 0 # HB/HD P6 126 2.121 4.237 0 U 2.682e+03 0.00e+00 - 0 100 99 0 # HB/HA P6 128 3.456 4.527 0 U 5.093e+02 0.00e+00 - 0 72 70 0 # HD3/HA P8 129 3.456 1.688 0 U 3.893e+02 0.00e+00 - 0 72 116 0 # HD3/HB3 P8 131 3.456 1.880 0 U 1.639e+03 0.00e+00 - 0 72 74 0 # HD3/HG P8 132 3.456 3.662 0 U 9.777e+03 0.00e+00 - 0 72 71 0 # HD3/HD2 P8 133 3.456 4.431 0 U 1.728e+03 0.00e+00 - 0 72 30 0 # HD3 P8/HA A7 134 3.456 1.185 0 U 8.884e+02 0.00e+00 - 0 72 32 0 # HD3 P8/HB A7 135 3.456 2.187 0 U 5.467e+02 0.00e+00 - 0 72 73 0 # HD3/HB2 P8 136 2.933 7.828 0 U 1.821e+02 0.00e+00 - 0 64 63 0 # HB2/H Y13 138 2.933 4.392 0 U 5.266e+02 0.00e+00 - 0 64 62 0 # HB2/HA Y13 140 2.933 6.985 0 U 1.887e+03 0.00e+00 - 0 64 102 0 # HB2/HD Y13 141 2.933 6.680 0 U 3.220e+02 0.00e+00 - 0 64 104 0 # HB2/HE Y13 142 8.271 1.922 0 U 3.561e+02 0.00e+00 - 0 26 103 0 # H/HB2 Q10 143 8.271 2.194 0 U 6.380e+02 0.00e+00 - 0 26 28 0 # H/HG3 Q10 144 8.271 8.271 0 U 1.724e+05 0.00e+00 - 0 26 26 0 # H/H Q10 145 8.271 2.300 0 U 2.271e+02 0.00e+00 - 0 26 27 0 # H/HG2 Q10 146 8.271 4.112 0 U 1.320e+03 0.00e+00 - 0 26 25 0 # H/HA Q10 147 8.271 4.246 0 U 3.598e+03 0.00e+00 - 0 26 75 0 # H Q10/HA P9 148 8.271 1.807 0 U 5.816e+02 0.00e+00 - 0 26 29 0 # H/HB3 Q10 149 1.880 4.527 0 U 6.674e+02 0.00e+00 - 0 74 70 0 # HG/HA P8 151 1.880 3.456 0 U 2.313e+03 0.00e+00 - 0 74 72 0 # HG/HD3 P8 153 1.880 3.662 0 U 2.761e+03 0.00e+00 - 0 74 71 0 # HG/HD2 P8 154 1.880 2.187 0 U 4.487e+03 0.00e+00 - 0 74 73 0 # HG/HB2 P8 155 1.801 3.993 0 U 1.972e+02 0.00e+00 - 0 109 105 0 # HB2/HA 24 156 1.801 1.801 0 U 8.621e+06 0.00e+00 - 0 109 109 0 # HB2/HB2 24 157 1.801 8.111 0 U 3.768e+01 0.00e+00 - 0 109 106 0 # HB2/H 24 159 1.801 2.172 0 U 1.265e+03 0.00e+00 - 0 109 107 0 # HB2/HG2 24 162 8.228 4.237 0 U 3.229e+03 0.00e+00 - 0 31 99 0 # H A7/HA P6 163 8.228 4.431 0 U 8.131e+02 0.00e+00 - 0 31 30 0 # H/HA A7 164 8.228 1.185 0 U 4.994e+02 0.00e+00 - 0 31 32 0 # H/HB A7 165 4.321 2.173 0 U 3.670e+02 0.00e+00 - 0 111 113 0 # HA/HG 25 167 4.321 8.060 0 U 3.799e+01 0.00e+00 - 0 111 112 0 # HA/H 25 168 4.321 1.666 0 U 1.309e+02 0.00e+00 - 0 111 115 0 # HA/HB3 25 169 4.321 1.846 0 U 2.191e+02 0.00e+00 - 0 111 114 0 # HA/HB2 25 170 1.579 3.909 0 U 8.864e+02 0.00e+00 - 0 91 92 0 # HB2/HA L1 172 1.579 8.587 0 U 1.483e+02 0.00e+00 - 0 91 2 0 # HB2 L1/H G2 173 1.579 0.792 0 U 6.293e+02 0.00e+00 - 0 91 93 0 # HB2/HD L1 174 4.392 7.828 0 U 4.320e+01 0.00e+00 - 0 62 63 0 # HA/H Y13 175 4.392 2.933 0 U 6.508e+01 0.00e+00 - 0 62 64 0 # HA/HB2 Y13 178 4.392 6.985 0 U 3.472e+02 0.00e+00 - 0 62 102 0 # HA/HD Y13 179 4.392 6.680 0 U 2.576e+02 0.00e+00 - 0 62 104 0 # HA/HE Y13 180 4.237 3.481 0 U 8.403e+01 0.00e+00 - 0 99 98 0 # HA/HD P6 182 4.237 8.228 0 U 1.780e+03 0.00e+00 - 0 99 31 0 # HA P6/H A7 184 4.237 1.836 0 U 2.771e+02 0.00e+00 - 0 99 101 0 # HA/HG P6 185 8.128 4.424 0 U 3.082e+02 0.00e+00 - 0 52 51 0 # H/HA 13 186 8.128 2.873 0 U 9.922e+01 0.00e+00 - 0 52 54 0 # H/HB3 13 188 8.128 3.011 0 U 2.950e+01 0.00e+00 - 0 52 53 0 # H/HB2 13 189 2.302 1.804 0 U 3.169e+03 0.00e+00 - 0 15 16 0 # HB2/HG 4 190 2.302 2.302 0 U 1.818e+05 0.00e+00 - 0 15 15 0 # HB2/HB2 4 191 2.302 4.190 0 U 1.382e+03 0.00e+00 - 0 15 13 0 # HB2/HA 4 192 2.302 8.328 0 U 9.632e+01 0.00e+00 - 0 15 14 0 # HB2/H 4 193 2.302 1.924 0 U 4.704e+02 0.00e+00 - 0 15 17 0 # HB2/HB3 4 195 1.726 8.236 0 U 2.550e+02 0.00e+00 - 0 37 34 0 # HB/H Q11 196 1.726 4.540 0 U 6.784e+02 0.00e+00 - 0 37 117 0 # HB/HA Q11 197 1.726 2.176 0 U 3.302e+03 0.00e+00 - 0 37 35 0 # HB/HG Q11 198 4.156 2.318 0 U 3.351e+02 0.00e+00 - 0 38 40 0 # HA/HB 10 200 4.156 1.763 0 U 2.249e+02 0.00e+00 - 0 38 41 0 # HA/HG 10 201 4.156 8.217 0 U 3.817e+02 0.00e+00 - 0 38 39 0 # HA/H 10 202 8.111 3.993 0 U 1.799e+02 0.00e+00 - 0 106 105 0 # H/HA 24 203 8.111 1.801 0 U 1.938e+02 0.00e+00 - 0 106 109 0 # H/HB2 24 205 8.111 1.660 0 U 9.828e+01 0.00e+00 - 0 106 110 0 # H/HB3 24 206 8.111 2.172 0 U 3.194e+02 0.00e+00 - 0 106 107 0 # H/HG2 24 207 8.111 2.035 0 U 8.323e+01 0.00e+00 - 0 106 108 0 # H/HG3 24 208 1.804 1.928 0 U 6.945e+05 0.00e+00 - 0 12 11 0 # HB3/HB2 Q5 210 1.804 2.234 0 U 1.161e+03 0.00e+00 - 0 12 10 0 # HB3/HG Q5 211 1.804 8.344 0 U 2.263e+02 0.00e+00 - 0 12 9 0 # HB3/H Q5 212 1.804 4.464 0 U 3.838e+02 0.00e+00 - 0 12 8 0 # HB3/HA Q5 213 2.931 7.737 0 U 1.580e+02 0.00e+00 - 0 68 67 0 # HB2/H 17 215 2.931 4.403 0 U 1.367e+03 0.00e+00 - 0 68 66 0 # HB2/HA 17 216 2.931 2.860 0 U 1.498e+02 0.00e+00 - 0 68 69 0 # HB2/HB3 17 217 2.234 1.928 0 U 6.569e+02 0.00e+00 - 0 10 11 0 # HG/HB2 Q5 218 2.234 1.804 0 U 3.137e+02 0.00e+00 - 0 10 12 0 # HG/HB3 Q5 220 2.234 8.344 0 U 2.044e+02 0.00e+00 - 0 10 9 0 # HG/H Q5 221 2.234 4.464 0 U 1.038e+03 0.00e+00 - 0 10 8 0 # HG/HA Q5 222 4.193 8.283 0 U 8.081e+02 0.00e+00 - 0 21 22 0 # HA/H Q3 223 4.193 1.809 0 U 1.275e+03 0.00e+00 - 0 21 96 0 # HA/HB3 Q3 224 4.193 4.193 0 U 3.686e+04 0.00e+00 - 0 21 21 0 # HA/HA Q3 226 4.193 2.206 0 U 1.120e+03 0.00e+00 - 0 21 23 0 # HA/HG Q3 227 4.193 8.373 0 U 6.865e+02 0.00e+00 - 0 21 4 0 # HA Q3/H Q4 228 1.763 2.318 0 U 3.243e+02 0.00e+00 - 0 41 40 0 # HG/HB 10 229 1.763 4.156 0 U 6.314e+02 0.00e+00 - 0 41 38 0 # HG/HA 10 231 1.763 8.217 0 U 1.531e+02 0.00e+00 - 0 41 39 0 # HG/H 10 232 2.848 7.828 0 U 8.074e+01 0.00e+00 - 0 65 63 0 # HB3/H Y13 234 2.848 4.392 0 U 6.946e+02 0.00e+00 - 0 65 62 0 # HB3/HA Y13 236 2.848 6.985 0 U 8.388e+02 0.00e+00 - 0 65 102 0 # HB3/HD Y13 237 2.848 6.680 0 U 3.219e+02 0.00e+00 - 0 65 104 0 # HB3/HE Y13 238 4.403 7.737 0 U 4.411e+01 0.00e+00 - 0 66 67 0 # HA/H 17 239 4.403 2.931 0 U 3.728e+01 0.00e+00 - 0 66 68 0 # HA/HB2 17 242 2.075 1.704 0 U 2.894e+03 0.00e+00 - 0 89 94 0 # HB2/HG2 21 245 2.075 1.465 0 U 5.904e+01 0.00e+00 - 0 89 95 0 # HB2/HG3 21 246 2.075 3.279 0 U 1.493e+02 0.00e+00 - 0 89 88 0 # HB2/HD3 21 247 2.075 3.333 0 U 8.854e+01 0.00e+00 - 0 89 87 0 # HB2/HD2 21 248 2.075 4.417 0 U 3.722e+02 0.00e+00 - 0 89 86 0 # HB2/HA 21 249 2.860 7.737 0 U 1.357e+02 0.00e+00 - 0 69 67 0 # HB3/H 17 251 2.860 4.403 0 U 5.819e+02 0.00e+00 - 0 69 66 0 # HB3/HA 17 253 1.702 1.702 0 U 6.385e+05 0.00e+00 - 0 84 84 0 # HB3/HB3 P12 254 1.702 2.034 0 U 5.559e+03 0.00e+00 - 0 84 83 0 # HB3/HB2 P12 256 1.702 4.222 0 U 6.973e+02 0.00e+00 - 0 84 81 0 # HB3/HA P12 257 1.702 3.566 0 U 4.744e+02 0.00e+00 - 0 84 82 0 # HB3/HD2 P12 258 1.702 3.476 0 U 7.770e+02 0.00e+00 - 0 84 97 0 # HB3/HD3 P12 259 4.190 1.804 0 U 3.104e+02 0.00e+00 - 0 13 16 0 # HA/HG 4 260 4.190 2.302 0 U 5.634e+02 0.00e+00 - 0 13 15 0 # HA/HB2 4 262 4.190 8.328 0 U 8.470e+02 0.00e+00 - 0 13 14 0 # HA/H 4 263 4.190 1.924 0 U 1.496e+03 0.00e+00 - 0 13 17 0 # HA/HB3 4 264 2.196 2.196 0 U 4.354e+06 0.00e+00 - 0 5 5 0 # HG/HG Q4 265 2.196 1.824 0 U 4.317e+03 0.00e+00 - 0 5 7 0 # HG/HB3 Q4 266 2.196 4.163 0 U 2.263e+03 0.00e+00 - 0 5 3 0 # HG/HA Q4 267 2.196 8.373 0 U 2.874e+02 0.00e+00 - 0 5 4 0 # HG/H Q4 270 1.132 4.222 0 U 3.817e+02 0.00e+00 - 0 61 59 0 # HB/HA 15 271 1.132 7.926 0 U 2.477e+01 0.00e+00 - 0 61 60 0 # HB/H 15 272 8.344 1.928 0 U 1.929e+02 0.00e+00 - 0 9 11 0 # H/HB2 Q5 273 8.344 1.804 0 U 2.968e+02 0.00e+00 - 0 9 12 0 # H/HB3 Q5 274 8.344 2.234 0 U 1.873e+02 0.00e+00 - 0 9 10 0 # H/HG Q5 276 8.344 4.163 0 U 1.402e+03 0.00e+00 - 0 9 3 0 # H Q5/HA Q4 277 8.344 4.464 0 U 1.359e+02 0.00e+00 - 0 9 8 0 # H/HA Q5 278 2.300 1.922 0 U 4.701e+02 0.00e+00 - 0 27 103 0 # HG2/HB2 Q10 280 2.300 8.271 0 U 2.395e+02 0.00e+00 - 0 27 26 0 # HG2/H Q10 282 2.300 4.112 0 U 4.070e+02 0.00e+00 - 0 27 25 0 # HG2/HA Q10 284 2.892 4.424 0 U 3.265e+02 0.00e+00 - 0 58 55 0 # HB3/HA 14 287 2.892 8.038 0 U 3.087e+01 0.00e+00 - 0 58 56 0 # HB3/H 14 288 6.985 7.828 0 U 4.762e+02 0.00e+00 - 0 102 63 0 # HD/H Y13 289 6.985 2.933 0 U 2.518e+03 0.00e+00 - 0 102 64 0 # HD/HB2 Y13 290 6.985 4.392 0 U 1.578e+03 0.00e+00 - 0 102 62 0 # HD/HA Y13 291 6.985 2.848 0 U 2.679e+03 0.00e+00 - 0 102 65 0 # HD/HB3 Y13 293 6.985 6.680 0 U 4.520e+03 0.00e+00 - 0 102 104 0 # HD/HE Y13 294 4.112 1.922 0 U 9.480e+02 0.00e+00 - 0 25 103 0 # HA/HB2 Q10 295 4.112 2.194 0 U 1.175e+03 0.00e+00 - 0 25 28 0 # HA/HG3 Q10 296 4.112 8.271 0 U 3.705e+02 0.00e+00 - 0 25 26 0 # HA/H Q10 297 4.112 2.300 0 U 9.711e+01 0.00e+00 - 0 25 27 0 # HA/HG2 Q10 299 4.112 8.236 0 U 8.599e+02 0.00e+00 - 0 25 34 0 # HA Q10/H Q11 300 4.112 1.807 0 U 1.048e+02 0.00e+00 - 0 25 29 0 # HA/HB3 Q10 301 1.841 2.295 0 U 1.316e+03 0.00e+00 - 0 49 48 0 # HB3/HB2 12 302 1.841 1.841 0 U 7.472e+05 0.00e+00 - 0 49 49 0 # HB3/HB3 12 303 1.841 4.527 0 U 6.358e+02 0.00e+00 - 0 49 46 0 # HB3/HA 12 304 1.841 8.137 0 U 2.741e+01 0.00e+00 - 0 49 47 0 # HB3/H 12 306 8.328 1.804 0 U 3.025e+02 0.00e+00 - 0 14 16 0 # H/HG 4 307 8.328 2.302 0 U 2.349e+02 0.00e+00 - 0 14 15 0 # H/HB2 4 308 8.328 4.190 0 U 1.012e+03 0.00e+00 - 0 14 13 0 # H/HA 4 310 8.328 1.924 0 U 2.208e+02 0.00e+00 - 0 14 17 0 # H/HB3 4 311 4.527 2.295 0 U 5.578e+01 0.00e+00 - 0 46 48 0 # HA/HB2 12 312 4.527 1.841 0 U 2.196e+02 0.00e+00 - 0 46 49 0 # HA/HB3 12 314 4.527 8.137 0 U 3.070e+01 0.00e+00 - 0 46 47 0 # HA/H 12 315 4.527 1.671 0 U 4.900e+00 0.00e+00 - 0 46 50 0 # HA/HG 12 316 3.662 4.527 0 U 1.749e+03 0.00e+00 - 0 71 70 0 # HD2/HA P8 317 3.662 1.688 0 U 2.534e+02 0.00e+00 - 0 71 116 0 # HD2/HB3 P8 318 3.662 3.456 0 U 9.504e+03 0.00e+00 - 0 71 72 0 # HD2/HD3 P8 319 3.662 1.880 0 U 6.160e+02 0.00e+00 - 0 71 74 0 # HD2/HG P8 321 3.662 4.431 0 U 2.362e+03 0.00e+00 - 0 71 30 0 # HD2 P8/HA A7 322 3.662 2.187 0 U 4.325e+02 0.00e+00 - 0 71 73 0 # HD2/HB2 P8 323 8.137 2.295 0 U 1.723e+02 0.00e+00 - 0 47 48 0 # H/HB2 12 324 8.137 1.841 0 U 2.088e+02 0.00e+00 - 0 47 49 0 # H/HB3 12 325 8.137 4.527 0 U 1.346e+01 0.00e+00 - 0 47 46 0 # H/HA 12 326 8.137 8.137 0 U 4.004e+02 0.00e+00 - 0 47 47 0 # H/H 12 327 8.137 1.671 0 U 1.463e+02 0.00e+00 - 0 47 50 0 # H/HG 12 329 1.667 8.173 0 U 2.199e+01 0.00e+00 - 0 45 43 0 # HG/H 11 330 1.667 4.511 0 U 1.865e+02 0.00e+00 - 0 45 42 0 # HG/HA 11 331 1.667 2.302 0 U 2.587e+02 0.00e+00 - 0 45 44 0 # HG/HB 11 332 8.173 1.667 0 U 1.649e+02 0.00e+00 - 0 43 45 0 # H/HG 11 334 8.173 4.511 0 U 1.182e+02 0.00e+00 - 0 43 42 0 # H/HA 11 335 8.173 2.302 0 U 1.625e+02 0.00e+00 - 0 43 44 0 # H/HB 11 336 1.660 3.993 0 U 1.469e+02 0.00e+00 - 0 110 105 0 # HB3/HA 24 338 1.660 8.111 0 U 8.803e+00 0.00e+00 - 0 110 106 0 # HB3/H 24 340 1.660 2.172 0 U 5.698e+02 0.00e+00 - 0 110 107 0 # HB3/HG2 24 341 1.660 2.035 0 U 2.254e+03 0.00e+00 - 0 110 108 0 # HB3/HG3 24 342 4.431 3.456 0 U 1.190e+02 0.00e+00 - 0 30 72 0 # HA A7/HD3 P8 343 4.431 8.228 0 U 7.264e+01 0.00e+00 - 0 30 31 0 # HA/H A7 344 4.431 3.662 0 U 1.597e+01 0.00e+00 - 0 30 71 0 # HA A7/HD2 P8 346 4.431 1.185 0 U 2.442e+01 0.00e+00 - 0 30 32 0 # HA/HB A7 347 1.824 2.196 0 U 3.803e+03 0.00e+00 - 0 7 5 0 # HB3/HG Q4 348 1.824 1.824 0 U 9.990e+05 0.00e+00 - 0 7 7 0 # HB3/HB3 Q4 349 1.824 4.163 0 U 7.406e+02 0.00e+00 - 0 7 3 0 # HB3/HA Q4 350 1.824 8.373 0 U 9.654e+01 0.00e+00 - 0 7 4 0 # HB3/H Q4 352 8.236 1.726 0 U 3.748e+02 0.00e+00 - 0 34 37 0 # H/HB Q11 353 8.236 4.112 0 U 1.284e+03 0.00e+00 - 0 34 25 0 # H Q11/HA Q10 354 8.236 8.236 0 U 1.529e+04 0.00e+00 - 0 34 34 0 # H/H Q11 356 8.236 2.176 0 U 4.740e+02 0.00e+00 - 0 34 35 0 # H/HG Q11 357 8.060 2.173 0 U 2.981e+02 0.00e+00 - 0 112 113 0 # H/HG 25 358 8.060 4.321 0 U 2.070e+01 0.00e+00 - 0 112 111 0 # H/HA 25 360 8.060 1.666 0 U 1.383e+02 0.00e+00 - 0 112 115 0 # H/HB3 25 361 8.060 1.846 0 U 2.247e+02 0.00e+00 - 0 112 114 0 # H/HB2 25 362 1.465 1.704 0 U 3.420e+02 0.00e+00 - 0 95 94 0 # HG3/HG2 21 363 1.465 1.941 0 U 4.879e+02 0.00e+00 - 0 95 90 0 # HG3/HB3 21 364 1.465 2.075 0 U 1.782e+02 0.00e+00 - 0 95 89 0 # HG3/HB2 21 366 1.465 3.279 0 U 9.320e+01 0.00e+00 - 0 95 88 0 # HG3/HD3 21 367 1.465 3.333 0 U 1.794e+02 0.00e+00 - 0 95 87 0 # HG3/HD2 21 368 1.465 4.417 0 U 9.051e+01 0.00e+00 - 0 95 86 0 # HG3/HA 21 369 4.540 1.726 0 U 1.758e+02 0.00e+00 - 0 117 37 0 # HA/HB Q11 370 4.540 8.236 0 U 1.166e+02 0.00e+00 - 0 117 34 0 # HA/H Q11 372 4.540 2.176 0 U 1.937e+02 0.00e+00 - 0 117 35 0 # HA/HG Q11 373 1.853 2.131 0 U 5.900e+02 0.00e+00 - 0 80 78 0 # HG/HB2 P9 375 1.853 4.246 0 U 1.567e+03 0.00e+00 - 0 80 75 0 # HG/HA P9 377 1.853 3.477 0 U 4.079e+03 0.00e+00 - 0 80 77 0 # HG/HD3 P9 378 1.853 3.641 0 U 3.598e+03 0.00e+00 - 0 80 76 0 # HG/HD2 P9 379 1.931 8.283 0 U 2.351e+02 0.00e+00 - 0 24 22 0 # HB2/H Q3 380 1.931 1.809 0 U 2.287e+05 0.00e+00 - 0 24 96 0 # HB2/HB3 Q3 381 1.931 4.193 0 U 7.500e+02 0.00e+00 - 0 24 21 0 # HB2/HA Q3 384 8.217 2.318 0 U 1.454e+02 0.00e+00 - 0 39 40 0 # H/HB 10 385 8.217 4.156 0 U 3.270e+02 0.00e+00 - 0 39 38 0 # H/HA 10 386 8.217 1.763 0 U 2.553e+02 0.00e+00 - 0 39 41 0 # H/HG 10 388 4.246 2.131 0 U 6.244e+03 0.00e+00 - 0 75 78 0 # HA/HB2 P9 389 4.246 8.271 0 U 1.400e+03 0.00e+00 - 0 75 26 0 # HA P9/H Q10 390 4.246 1.853 0 U 8.390e+02 0.00e+00 - 0 75 80 0 # HA/HG P9 392 4.246 1.754 0 U 3.186e+02 0.00e+00 - 0 75 79 0 # HA/HB3 P9 393 4.246 3.477 0 U 7.232e+01 0.00e+00 - 0 75 77 0 # HA/HD3 P9 395 2.034 1.702 0 U 5.195e+03 0.00e+00 - 0 83 84 0 # HB2/HB3 P12 397 2.034 1.801 0 U 1.481e+04 0.00e+00 - 0 83 85 0 # HB2/HG P12 398 2.034 4.222 0 U 2.804e+03 0.00e+00 - 0 83 81 0 # HB2/HA P12 399 2.034 3.566 0 U 5.603e+02 0.00e+00 - 0 83 82 0 # HB2/HD2 P12 400 2.034 3.476 0 U 3.756e+02 0.00e+00 - 0 83 97 0 # HB2/HD3 P12 401 4.222 1.132 0 U 6.951e+01 0.00e+00 - 0 59 61 0 # HA/HB 15 403 4.222 7.926 0 U 5.005e+01 0.00e+00 - 0 59 60 0 # HA/H 15 404 4.511 1.667 0 U 8.125e+01 0.00e+00 - 0 42 45 0 # HA/HG 11 405 4.511 8.173 0 U 5.908e+01 0.00e+00 - 0 42 43 0 # HA/H 11 407 4.511 2.302 0 U 6.454e+01 0.00e+00 - 0 42 44 0 # HA/HB 11 408 3.279 1.704 0 U 2.989e+02 0.00e+00 - 0 88 94 0 # HD3/HG2 21 409 3.279 1.941 0 U 6.445e+01 0.00e+00 - 0 88 90 0 # HD3/HB3 21 410 3.279 2.075 0 U 1.339e+02 0.00e+00 - 0 88 89 0 # HD3/HB2 21 411 3.279 1.465 0 U 1.832e+02 0.00e+00 - 0 88 95 0 # HD3/HG3 21 414 3.279 4.417 0 U 1.525e+02 0.00e+00 - 0 88 86 0 # HD3/HA 21 415 1.836 3.481 0 U 1.377e+03 0.00e+00 - 0 101 98 0 # HG/HD P6 416 1.836 2.121 0 U 5.173e+03 0.00e+00 - 0 101 100 0 # HG/HB P6 417 1.836 4.237 0 U 9.246e+02 0.00e+00 - 0 101 99 0 # HG/HA P6 420 1.197 4.538 0 U 1.699e+02 0.00e+00 - 0 20 18 0 # HB/HA 5 421 1.197 8.282 0 U 5.260e+01 0.00e+00 - 0 20 19 0 # HB/H 5 422 3.011 4.424 0 U 1.949e+02 0.00e+00 - 0 53 51 0 # HB2/HA 13 424 3.011 8.128 0 U 2.767e+01 0.00e+00 - 0 53 52 0 # HB2/H 13 425 3.011 3.011 0 U 7.974e+02 0.00e+00 - 0 53 53 0 # HB2/HB2 13 426 1.666 2.173 0 U 1.699e+02 0.00e+00 - 0 115 113 0 # HB3/HG 25 427 1.666 4.321 0 U 9.368e+01 0.00e+00 - 0 115 111 0 # HB3/HA 25 428 1.666 8.060 0 U 5.186e+01 0.00e+00 - 0 115 112 0 # HB3/H 25 429 1.666 1.666 0 U 2.858e+07 0.00e+00 - 0 115 115 0 # HB3/HB3 25 430 1.666 1.846 0 U 1.845e+04 0.00e+00 - 0 115 114 0 # HB3/HB2 25 433 1.801 1.801 0 U 8.621e+06 0.00e+00 - 0 85 85 0 # HG/HG P12 434 1.801 4.222 0 U 9.157e+02 0.00e+00 - 0 85 81 0 # HG/HA P12 435 1.801 3.566 0 U 1.146e+03 0.00e+00 - 0 85 82 0 # HG/HD2 P12 436 1.801 3.476 0 U 1.930e+03 0.00e+00 - 0 85 97 0 # HG/HD3 P12 437 4.163 2.196 0 U 1.471e+03 0.00e+00 - 0 3 5 0 # HA/HG Q4 438 4.163 8.344 0 U 1.092e+03 0.00e+00 - 0 3 9 0 # HA Q4/H Q5 439 4.163 1.824 0 U 1.970e+02 0.00e+00 - 0 3 7 0 # HA/HB3 Q4 441 4.163 8.373 0 U 4.209e+02 0.00e+00 - 0 3 4 0 # HA/H Q4 442 4.163 1.910 0 U 2.267e+03 0.00e+00 - 0 3 6 0 # HA/HB2 Q4 443 1.754 2.131 0 U 8.111e+03 0.00e+00 - 0 79 78 0 # HB3/HB2 P9 445 1.754 4.246 0 U 7.483e+02 0.00e+00 - 0 79 75 0 # HB3/HA P9 447 1.754 3.477 0 U 2.068e+03 0.00e+00 - 0 79 77 0 # HB3/HD3 P9 448 1.754 3.641 0 U 9.094e+02 0.00e+00 - 0 79 76 0 # HB3/HD2 P9 449 7.926 1.132 0 U 2.082e+01 0.00e+00 - 0 60 61 0 # H/HB 15 450 7.926 4.222 0 U 6.176e+01 0.00e+00 - 0 60 59 0 # H/HA 15 452 2.172 3.993 0 U 1.749e+02 0.00e+00 - 0 107 105 0 # HG2/HA 24 453 2.172 1.801 0 U 1.106e+03 0.00e+00 - 0 107 109 0 # HG2/HB2 24 454 2.172 8.111 0 U 2.280e+01 0.00e+00 - 0 107 106 0 # HG2/H 24 458 8.587 3.909 0 U 1.146e+03 0.00e+00 - 0 2 92 0 # H G2/HA L1 459 8.587 1.579 0 U 2.533e+02 0.00e+00 - 0 2 91 0 # H G2/HB2 L1 461 8.587 3.854 0 U 1.457e+03 0.00e+00 - 0 2 1 0 # H/HA G2 462 2.035 3.993 0 U 1.398e+02 0.00e+00 - 0 108 105 0 # HG3/HA 24 465 2.035 1.660 0 U 2.068e+03 0.00e+00 - 0 108 110 0 # HG3/HB3 24 467 2.035 2.035 0 U 7.249e+05 0.00e+00 - 0 108 108 0 # HG3/HG3 24 468 2.206 8.283 0 U 3.979e+02 0.00e+00 - 0 23 22 0 # HG/H Q3 470 2.206 4.193 0 U 8.204e+02 0.00e+00 - 0 23 21 0 # HG/HA Q3 471 2.206 1.931 0 U 2.847e+03 0.00e+00 - 0 23 24 0 # HG/HB2 Q3 473 3.333 1.704 0 U 4.678e+02 0.00e+00 - 0 87 94 0 # HD2/HG2 21 474 3.333 1.941 0 U 5.655e+01 0.00e+00 - 0 87 90 0 # HD2/HB3 21 475 3.333 2.075 0 U 8.714e+01 0.00e+00 - 0 87 89 0 # HD2/HB2 21 476 3.333 1.465 0 U 1.511e+02 0.00e+00 - 0 87 95 0 # HD2/HG3 21 479 3.333 4.417 0 U 1.737e+02 0.00e+00 - 0 87 86 0 # HD2/HA 21 480 1.671 2.295 0 U 2.587e+02 0.00e+00 - 0 50 48 0 # HG/HB2 12 483 1.671 8.137 0 U 2.587e+01 0.00e+00 - 0 50 47 0 # HG/H 12 484 1.671 1.671 0 U 4.782e+06 0.00e+00 - 0 50 50 0 # HG/HG 12 485 4.464 1.928 0 U 1.572e+02 0.00e+00 - 0 8 11 0 # HA/HB2 Q5 486 4.464 3.481 0 U 3.444e+01 0.00e+00 - 0 8 98 0 # HA Q5/HD P6 487 4.464 1.804 0 U 2.669e+02 0.00e+00 - 0 8 12 0 # HA/HB3 Q5 488 4.464 2.234 0 U 4.377e+01 0.00e+00 - 0 8 10 0 # HA/HG Q5 489 4.464 8.344 0 U 5.575e+01 0.00e+00 - 0 8 9 0 # HA/H Q5 491 6.680 7.828 0 U 2.429e+02 0.00e+00 - 0 104 63 0 # HE/H Y13 492 6.680 2.933 0 U 1.065e+02 0.00e+00 - 0 104 64 0 # HE/HB2 Y13 493 6.680 4.392 0 U 3.477e+00 0.00e+00 - 0 104 62 0 # HE/HA Y13 494 6.680 2.848 0 U 1.559e+02 0.00e+00 - 0 104 65 0 # HE/HB3 Y13 495 6.680 6.985 0 U 1.576e+03 0.00e+00 - 0 104 102 0 # HE/HD Y13 497 4.222 7.819 0 U 1.266e+03 0.00e+00 - 0 81 63 0 # HA P12/H Y13 498 4.222 1.702 0 U 3.518e+02 0.00e+00 - 0 81 84 0 # HA/HB3 P12 499 4.222 2.034 0 U 2.591e+03 0.00e+00 - 0 81 83 0 # HA/HB2 P12 500 4.222 1.801 0 U 1.015e+03 0.00e+00 - 0 81 85 0 # HA/HG P12 502 4.222 3.566 0 U 3.696e+01 0.00e+00 - 0 81 82 0 # HA/HD2 P12 503 4.222 3.476 0 U 3.373e+01 0.00e+00 - 0 81 97 0 # HA/HD3 P12 504 3.566 1.702 0 U 3.996e+02 0.00e+00 - 0 82 84 0 # HD2/HB3 P12 505 3.566 2.034 0 U 2.509e+02 0.00e+00 - 0 82 83 0 # HD2/HB2 P12 506 3.566 1.801 0 U 9.706e+02 0.00e+00 - 0 82 85 0 # HD2/HG P12 507 3.566 4.222 0 U 1.084e+03 0.00e+00 - 0 82 81 0 # HD2/HA P12 510 2.302 1.667 0 U 1.183e+03 0.00e+00 - 0 44 45 0 # HB/HG 11 511 2.302 8.173 0 U 7.952e+01 0.00e+00 - 0 44 43 0 # HB/H 11 512 2.302 4.511 0 U 2.612e+02 0.00e+00 - 0 44 42 0 # HB/HA 11 513 2.302 2.302 0 U 1.818e+05 0.00e+00 - 0 44 44 0 # HB/HB 11 514 3.854 8.283 0 U 2.080e+03 0.00e+00 - 0 1 22 0 # HA G2/H Q3 515 3.854 8.587 0 U 1.093e+03 0.00e+00 - 0 1 2 0 # HA/H G2 517 1.846 2.173 0 U 7.061e+03 0.00e+00 - 0 114 113 0 # HB2/HG 25 518 1.846 4.321 0 U 2.243e+02 0.00e+00 - 0 114 111 0 # HB2/HA 25 519 1.846 8.060 0 U 1.484e+01 0.00e+00 - 0 114 112 0 # HB2/H 25 521 1.846 1.846 0 U 1.370e+04 0.00e+00 - 0 114 114 0 # HB2/HB2 25 522 3.006 4.424 0 U 1.547e+02 0.00e+00 - 0 57 55 0 # HB2/HA 14 525 3.006 8.038 0 U 5.640e+01 0.00e+00 - 0 57 56 0 # HB2/H 14 526 1.807 1.922 0 U 4.377e+05 0.00e+00 - 0 29 103 0 # HB3/HB2 Q10 527 1.807 2.194 0 U 3.744e+02 0.00e+00 - 0 29 28 0 # HB3/HG3 Q10 528 1.807 8.271 0 U 2.699e+02 0.00e+00 - 0 29 26 0 # HB3/H Q10 530 1.807 4.112 0 U 8.957e+02 0.00e+00 - 0 29 25 0 # HB3/HA Q10 531 1.807 1.807 0 U 6.990e+07 0.00e+00 - 0 29 29 0 # HB3/HB3 Q10 532 4.538 1.197 0 U 1.188e+02 0.00e+00 - 0 18 20 0 # HA/HB 5 533 4.538 4.538 0 U 3.070e+03 0.00e+00 - 0 18 18 0 # HA/HA 5 534 4.538 8.282 0 U 1.149e+02 0.00e+00 - 0 18 19 0 # HA/H 5 535 0.792 3.909 0 U 9.750e+02 0.00e+00 - 0 93 92 0 # HD/HA L1 536 0.792 1.579 0 U 7.634e+03 0.00e+00 - 0 93 91 0 # HD/HB2 L1 538 1.185 3.456 0 U 1.331e+03 0.00e+00 - 0 32 72 0 # HB A7/HD3 P8 539 1.185 8.228 0 U 4.104e+02 0.00e+00 - 0 32 31 0 # HB/H A7 540 1.185 4.431 0 U 2.553e+03 0.00e+00 - 0 32 30 0 # HB/HA A7 542 8.373 4.193 0 U 7.481e+02 0.00e+00 - 0 4 21 0 # H Q4/HA Q3 543 8.373 2.196 0 U 5.531e+02 0.00e+00 - 0 4 5 0 # H/HG Q4 544 8.373 1.824 0 U 4.847e+02 0.00e+00 - 0 4 7 0 # H/HB3 Q4 545 8.373 4.163 0 U 1.803e+03 0.00e+00 - 0 4 3 0 # H/HA Q4 547 8.373 1.910 0 U 3.799e+02 0.00e+00 - 0 4 6 0 # H/HB2 Q4 548 3.476 1.702 0 U 8.930e+02 0.00e+00 - 0 97 84 0 # HD3/HB3 P12 549 3.476 2.034 0 U 1.248e+02 0.00e+00 - 0 97 83 0 # HD3/HB2 P12 550 3.476 1.801 0 U 9.892e+02 0.00e+00 - 0 97 85 0 # HD3/HG P12 551 3.476 4.222 0 U 1.153e+03 0.00e+00 - 0 97 81 0 # HD3/HA P12 554 8.282 1.197 0 U 1.645e+02 0.00e+00 - 0 19 20 0 # H/HB 5 555 8.282 4.538 0 U 6.796e+01 0.00e+00 - 0 19 18 0 # H/HA 5 557 4.417 1.704 0 U 1.592e+02 0.00e+00 - 0 86 94 0 # HA/HG2 21 558 4.417 1.941 0 U 1.387e+02 0.00e+00 - 0 86 90 0 # HA/HB3 21 559 4.417 2.075 0 U 1.148e+02 0.00e+00 - 0 86 89 0 # HA/HB2 21 560 4.417 1.465 0 U 4.746e+00 0.00e+00 - 0 86 95 0 # HA/HG3 21 561 4.417 3.279 0 U 7.001e+01 0.00e+00 - 0 86 88 0 # HA/HD3 21 562 4.417 3.333 0 U 6.591e+01 0.00e+00 - 0 86 87 0 # HA/HD2 21 564 1.910 2.196 0 U 3.349e+03 0.00e+00 - 0 6 5 0 # HB2/HG Q4 565 1.910 1.824 0 U 8.364e+03 0.00e+00 - 0 6 7 0 # HB2/HB3 Q4 566 1.910 4.163 0 U 1.837e+03 0.00e+00 - 0 6 3 0 # HB2/HA Q4 567 1.910 8.373 0 U 1.783e+02 0.00e+00 - 0 6 4 0 # HB2/H Q4 569 3.477 4.527 0 U 2.268e+03 0.00e+00 - 0 77 70 0 # HD3 P9/HA P8 570 3.477 2.131 0 U 2.641e+02 0.00e+00 - 0 77 78 0 # HD3/HB2 P9 571 3.477 1.853 0 U 1.766e+03 0.00e+00 - 0 77 80 0 # HD3/HG P9 572 3.477 4.246 0 U 1.423e+03 0.00e+00 - 0 77 75 0 # HD3/HA P9 573 3.477 1.754 0 U 1.570e+03 0.00e+00 - 0 77 79 0 # HD3/HB3 P9 574 3.477 3.477 0 U 1.520e+06 0.00e+00 - 0 77 77 0 # HD3/HD3 P9 575 3.477 3.641 0 U 6.288e+03 0.00e+00 - 0 77 76 0 # HD3/HD2 P9 576 3.641 4.527 0 U 2.674e+03 0.00e+00 - 0 76 70 0 # HD2 P9/HA P8 577 3.641 2.131 0 U 3.083e+02 0.00e+00 - 0 76 78 0 # HD2/HB2 P9 578 3.641 1.853 0 U 2.612e+03 0.00e+00 - 0 76 80 0 # HD2/HG P9 579 3.641 4.246 0 U 1.305e+03 0.00e+00 - 0 76 75 0 # HD2/HA P9 580 3.641 1.754 0 U 6.014e+02 0.00e+00 - 0 76 79 0 # HD2/HB3 P9 581 3.641 3.477 0 U 3.333e+03 0.00e+00 - 0 76 77 0 # HD2/HD3 P9 583 8.038 4.424 0 U 2.413e+01 0.00e+00 - 0 56 55 0 # H/HA 14 584 8.038 2.892 0 U 6.282e+01 0.00e+00 - 0 56 58 0 # H/HB3 14 585 8.038 3.006 0 U 2.138e+01 0.00e+00 - 0 56 57 0 # H/HB2 14 587 1.924 1.804 0 U 9.203e+05 0.00e+00 - 0 17 16 0 # HB3/HG 4 588 1.924 2.302 0 U 4.144e+02 0.00e+00 - 0 17 15 0 # HB3/HB2 4 589 1.924 4.190 0 U 7.324e+02 0.00e+00 - 0 17 13 0 # HB3/HA 4 590 1.924 8.328 0 U 9.796e+01 0.00e+00 - 0 17 14 0 # HB3/H 4 592 2.176 1.726 0 U 7.864e+03 0.00e+00 - 0 35 37 0 # HG/HB Q11 593 2.176 8.236 0 U 8.138e+01 0.00e+00 - 0 35 34 0 # HG/H Q11 594 2.176 4.540 0 U 7.768e+02 0.00e+00 - 0 35 117 0 # HG/HA Q11 596 2.187 4.527 0 U 1.112e+03 0.00e+00 - 0 73 70 0 # HB2/HA P8 598 2.187 3.456 0 U 7.718e+02 0.00e+00 - 0 73 72 0 # HB2/HD3 P8 599 2.187 1.880 0 U 1.551e+03 0.00e+00 - 0 73 74 0 # HB2/HG P8 600 2.187 3.662 0 U 5.142e+02 0.00e+00 - 0 73 71 0 # HB2/HD2 P8 601 2.187 2.187 0 U 1.438e+06 0.00e+00 - 0 73 73 0 # HB2/HB2 P8 ; 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 . folded 6000 Hz . . . 4.76 . . 34343 1 stop_ save_