data_34340 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34340 _Entry.Title ; P31-43 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-19 _Entry.Accession_date 2018-12-19 _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' 34340 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. . . . 34340 2 G. D'Auria G. . . . 34340 3 F. Falcigno F. . . . 34340 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 34340 'STRUCTURE FROM CYANA 2.1' . 34340 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34340 spectral_peak_list 1 34340 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 83 34340 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 2018-12-19 update BMRB 'update entry citation' 34340 1 . . 2019-03-14 2018-12-19 original author 'original release' 34340 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34342 'peptide LGQQQAFPPQQPY' 34340 BMRB 34343 'peptide LGQQQPAPPQQPY' 34340 PDB 6QAX . 34340 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34340 _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. . . . 34340 1 2 Merlin Nanayakkara M. . . . 34340 1 3 Rosita Aitoro R. . . . 34340 1 4 Marina Sanseverino M. . . . 34340 1 5 'Anna Lucia' Tornesello A. L. . . 34340 1 6 Lucia Falcigno L. . . . 34340 1 7 Gabriella D'Auria G. . . . 34340 1 8 'Maria Vittoria' Barone M. V. . . 34340 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34340 _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 . . . . . . 34340 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34340 _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 ; LGQQQPFPPQQPY ; _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 1527.676 _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 . 34340 1 2 . GLY . 34340 1 3 . GLN . 34340 1 4 . GLN . 34340 1 5 . GLN . 34340 1 6 . PRO . 34340 1 7 . PHE . 34340 1 8 . PRO . 34340 1 9 . PRO . 34340 1 10 . GLN . 34340 1 11 . GLN . 34340 1 12 . PRO . 34340 1 13 . TYR . 34340 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 34340 1 . GLY 2 2 34340 1 . GLN 3 3 34340 1 . GLN 4 4 34340 1 . GLN 5 5 34340 1 . PRO 6 6 34340 1 . PHE 7 7 34340 1 . PRO 8 8 34340 1 . PRO 9 9 34340 1 . GLN 10 10 34340 1 . GLN 11 11 34340 1 . PRO 12 12 34340 1 . TYR 13 13 34340 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 34340 _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 . . . . . . . . . . . . . 34340 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 34340 _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' . . . . . . . . . . . . . . . . 34340 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34340 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 uM P31-43, 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 P31-43 'natural abundance' . . 1 $entity_1 . . 1.5 . . uM . . . . 34340 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 34340 _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 'ionic strength' 1 . mM 34340 1 pH 5 . pH 34340 1 pressure 1 . atm 34340 1 temperature 298 . K 34340 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34340 _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' . . 34340 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34340 1 . 'peak picking' 34340 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34340 _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' . . 34340 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34340 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34340 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34340 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34340 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34340 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 34340 _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 'Uniform NMR System' . 600 . . . 34340 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 34340 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34340 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34340 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34340 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 34340 _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 'methyl protons' . . . . ppm 4.78 internal direct 1.0 . . . . . 34340 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 34340 _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' . . . 34340 1 2 '2D 1H-1H NOESY' . . . 34340 1 3 '2D 1H-1H ROESY' . . . 34340 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 3.898 0.020 . 1 . . . . A 1 LEU HA . 34340 1 2 . 1 1 1 1 LEU HB2 H 1 1.571 0.020 . 1 . . . . A 1 LEU HB2 . 34340 1 3 . 1 1 1 1 LEU HB3 H 1 1.571 0.020 . 1 . . . . A 1 LEU HB3 . 34340 1 4 . 1 1 1 1 LEU HD11 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD11 . 34340 1 5 . 1 1 1 1 LEU HD12 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD12 . 34340 1 6 . 1 1 1 1 LEU HD13 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD13 . 34340 1 7 . 1 1 1 1 LEU HD21 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD21 . 34340 1 8 . 1 1 1 1 LEU HD22 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD22 . 34340 1 9 . 1 1 1 1 LEU HD23 H 1 0.793 0.020 . 1 . . . . A 1 LEU HD23 . 34340 1 10 . 1 1 2 2 GLY H H 1 8.589 0.020 . 1 . . . . A 2 GLY H . 34340 1 11 . 1 1 2 2 GLY HA2 H 1 3.851 0.020 . 1 . . . . A 2 GLY HA2 . 34340 1 12 . 1 1 2 2 GLY HA3 H 1 3.851 0.020 . 1 . . . . A 2 GLY HA3 . 34340 1 13 . 1 1 3 3 GLN H H 1 8.283 0.020 . 1 . . . . A 3 GLN H . 34340 1 14 . 1 1 3 3 GLN HA H 1 4.176 0.020 . 1 . . . . A 3 GLN HA . 34340 1 15 . 1 1 3 3 GLN HB2 H 1 1.723 0.020 . 1 . . . . A 3 GLN HB2 . 34340 1 16 . 1 1 3 3 GLN HB3 H 1 1.723 0.020 . 1 . . . . A 3 GLN HB3 . 34340 1 17 . 1 1 3 3 GLN HG2 H 1 1.916 0.020 . 1 . . . . A 3 GLN HG2 . 34340 1 18 . 1 1 3 3 GLN HG3 H 1 2.189 0.020 . 2 . . . . A 3 GLN HG3 . 34340 1 19 . 1 1 4 4 GLN H H 1 8.372 0.020 . 1 . . . . A 4 GLN H . 34340 1 20 . 1 1 4 4 GLN HA H 1 4.152 0.020 . 1 . . . . A 4 GLN HA . 34340 1 21 . 1 1 4 4 GLN HB2 H 1 1.904 0.020 . 2 . . . . A 4 GLN HB2 . 34340 1 22 . 1 1 4 4 GLN HB3 H 1 1.809 0.020 . 2 . . . . A 4 GLN HB3 . 34340 1 23 . 1 1 4 4 GLN HG2 H 1 2.185 0.020 . 1 . . . . A 4 GLN HG2 . 34340 1 24 . 1 1 4 4 GLN HG3 H 1 2.185 0.020 . 1 . . . . A 4 GLN HG3 . 34340 1 25 . 1 1 5 5 GLN H H 1 8.286 0.020 . 1 . . . . A 5 GLN H . 34340 1 26 . 1 1 5 5 GLN HA H 1 4.422 0.020 . 1 . . . . A 5 GLN HA . 34340 1 27 . 1 1 5 5 GLN HB2 H 1 1.912 0.020 . 2 . . . . A 5 GLN HB2 . 34340 1 28 . 1 1 5 5 GLN HB3 H 1 1.821 0.020 . 2 . . . . A 5 GLN HB3 . 34340 1 29 . 1 1 5 5 GLN HG2 H 1 2.191 0.020 . 1 . . . . A 5 GLN HG2 . 34340 1 30 . 1 1 5 5 GLN HG3 H 1 2.191 0.020 . 1 . . . . A 5 GLN HG3 . 34340 1 31 . 1 1 6 6 PRO HA H 1 4.171 0.020 . 1 . . . . A 6 PRO HA . 34340 1 32 . 1 1 6 6 PRO HB2 H 1 2.008 0.020 . 2 . . . . A 6 PRO HB2 . 34340 1 33 . 1 1 6 6 PRO HB3 H 1 1.605 0.020 . 2 . . . . A 6 PRO HB3 . 34340 1 34 . 1 1 6 6 PRO HG3 H 1 1.801 0.020 . 1 . . . . A 6 PRO HG3 . 34340 1 35 . 1 1 6 6 PRO HD2 H 1 3.552 0.020 . 2 . . . . A 6 PRO HD2 . 34340 1 36 . 1 1 6 6 PRO HD3 H 1 3.467 0.020 . 2 . . . . A 6 PRO HD3 . 34340 1 37 . 1 1 7 7 PHE H H 1 7.937 0.020 . 1 . . . . A 7 PHE H . 34340 1 38 . 1 1 7 7 PHE HA H 1 4.722 0.020 . 1 . . . . A 7 PHE HA . 34340 1 39 . 1 1 7 7 PHE HB2 H 1 2.996 0.020 . 2 . . . . A 7 PHE HB2 . 34340 1 40 . 1 1 7 7 PHE HB3 H 1 2.750 0.020 . 2 . . . . A 7 PHE HB3 . 34340 1 41 . 1 1 7 7 PHE HD1 H 1 7.161 0.020 . 1 . . . . A 7 PHE HD1 . 34340 1 42 . 1 1 7 7 PHE HD2 H 1 7.161 0.020 . 1 . . . . A 7 PHE HD2 . 34340 1 43 . 1 1 8 8 PRO HA H 1 4.524 0.020 . 1 . . . . A 8 PRO HA . 34340 1 44 . 1 1 8 8 PRO HB2 H 1 2.167 0.020 . 2 . . . . A 8 PRO HB2 . 34340 1 45 . 1 1 8 8 PRO HB3 H 1 1.740 0.020 . 2 . . . . A 8 PRO HB3 . 34340 1 46 . 1 1 8 8 PRO HG2 H 1 1.852 0.020 . 1 . . . . A 8 PRO HG2 . 34340 1 47 . 1 1 8 8 PRO HG3 H 1 1.852 0.020 . 1 . . . . A 8 PRO HG3 . 34340 1 48 . 1 1 8 8 PRO HD2 H 1 3.664 0.020 . 2 . . . . A 8 PRO HD2 . 34340 1 49 . 1 1 8 8 PRO HD3 H 1 3.402 0.020 . 2 . . . . A 8 PRO HD3 . 34340 1 50 . 1 1 9 9 PRO HA H 1 4.283 0.020 . 1 . . . . A 9 PRO HA . 34340 1 51 . 1 1 9 9 PRO HB2 H 1 2.135 0.020 . 2 . . . . A 9 PRO HB2 . 34340 1 52 . 1 1 9 9 PRO HB3 H 1 1.752 0.020 . 2 . . . . A 9 PRO HB3 . 34340 1 53 . 1 1 9 9 PRO HG2 H 1 1.863 0.020 . 1 . . . . A 9 PRO HG2 . 34340 1 54 . 1 1 9 9 PRO HG3 H 1 1.863 0.020 . 1 . . . . A 9 PRO HG3 . 34340 1 55 . 1 1 9 9 PRO HD2 H 1 3.646 0.020 . 2 . . . . A 9 PRO HD2 . 34340 1 56 . 1 1 9 9 PRO HD3 H 1 3.468 0.020 . 2 . . . . A 9 PRO HD3 . 34340 1 57 . 1 1 10 10 GLN H H 1 8.301 0.020 . 1 . . . . A 10 GLN H . 34340 1 58 . 1 1 10 10 GLN HA H 1 4.134 0.020 . 1 . . . . A 10 GLN HA . 34340 1 59 . 1 1 10 10 GLN HB2 H 1 1.819 0.020 . 1 . . . . A 10 GLN HB2 . 34340 1 60 . 1 1 10 10 GLN HB3 H 1 1.819 0.020 . 1 . . . . A 10 GLN HB3 . 34340 1 61 . 1 1 10 10 GLN HG2 H 1 2.211 0.020 . 1 . . . . A 10 GLN HG2 . 34340 1 62 . 1 1 10 10 GLN HG3 H 1 2.211 0.020 . 1 . . . . A 10 GLN HG3 . 34340 1 63 . 1 1 11 11 GLN H H 1 8.229 0.020 . 1 . . . . A 11 GLN H . 34340 1 64 . 1 1 11 11 GLN HA H 1 4.440 0.020 . 1 . . . . A 11 GLN HA . 34340 1 65 . 1 1 11 11 GLN HB2 H 1 1.875 0.020 . 2 . . . . A 11 GLN HB2 . 34340 1 66 . 1 1 11 11 GLN HB3 H 1 1.739 0.020 . 2 . . . . A 11 GLN HB3 . 34340 1 67 . 1 1 11 11 GLN HG2 H 1 2.171 0.020 . 1 . . . . A 11 GLN HG2 . 34340 1 68 . 1 1 11 11 GLN HG3 H 1 2.171 0.020 . 1 . . . . A 11 GLN HG3 . 34340 1 69 . 1 1 12 12 PRO HA H 1 4.224 0.020 . 1 . . . . A 12 PRO HA . 34340 1 70 . 1 1 12 12 PRO HB2 H 1 2.035 0.020 . 2 . . . . A 12 PRO HB2 . 34340 1 71 . 1 1 12 12 PRO HB3 H 1 1.701 0.020 . 2 . . . . A 12 PRO HB3 . 34340 1 72 . 1 1 12 12 PRO HG2 H 1 1.788 0.020 . 1 . . . . A 12 PRO HG2 . 34340 1 73 . 1 1 12 12 PRO HG3 H 1 1.788 0.020 . 1 . . . . A 12 PRO HG3 . 34340 1 74 . 1 1 12 12 PRO HD2 H 1 3.566 0.020 . 2 . . . . A 12 PRO HD2 . 34340 1 75 . 1 1 12 12 PRO HD3 H 1 3.465 0.020 . 2 . . . . A 12 PRO HD3 . 34340 1 76 . 1 1 13 13 TYR H H 1 7.663 0.020 . 1 . . . . A 13 TYR H . 34340 1 77 . 1 1 13 13 TYR HA H 1 4.333 0.020 . 1 . . . . A 13 TYR HA . 34340 1 78 . 1 1 13 13 TYR HB2 H 1 2.923 0.020 . 2 . . . . A 13 TYR HB2 . 34340 1 79 . 1 1 13 13 TYR HB3 H 1 2.823 0.020 . 2 . . . . A 13 TYR HB3 . 34340 1 80 . 1 1 13 13 TYR HD1 H 1 6.983 0.020 . 1 . . . . A 13 TYR HD1 . 34340 1 81 . 1 1 13 13 TYR HD2 H 1 6.983 0.020 . 1 . . . . A 13 TYR HD2 . 34340 1 82 . 1 1 13 13 TYR HE1 H 1 6.674 0.020 . 1 . . . . A 13 TYR HE1 . 34340 1 83 . 1 1 13 13 TYR HE2 H 1 6.674 0.020 . 1 . . . . A 13 TYR HE2 . 34340 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 34340 _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 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1 # INAME 2 H1 1 1.916 1.916 0 U 8.315e+06 0.00e+00 - 0 76 76 0 # HG2/HG2 Q3 3 1.916 4.176 0 U 2.386e+03 0.00e+00 - 0 76 22 0 # HG2/HA Q3 4 1.916 1.723 0 U 4.376e+03 0.00e+00 - 0 76 25 0 # HG2/HB Q3 7 4.194 3.276 0 U 3.392e+01 0.00e+00 - 0 68 69 0 # HA/HD3 17 8 4.194 2.192 0 U 9.358e+02 0.00e+00 - 0 68 70 0 # HA/HB 17 9 4.194 1.807 0 U 1.577e+03 0.00e+00 - 0 68 71 0 # HA/HG 17 12 4.378 7.994 0 U 8.668e+01 0.00e+00 - 0 40 41 0 # HA/H 10 16 1.944 2.231 0 U 6.343e+02 0.00e+00 - 0 106 105 0 # HB/HG 24 17 1.944 8.186 0 U 3.241e+01 0.00e+00 - 0 106 104 0 # HB/H 24 18 1.944 4.204 0 U 6.270e+02 0.00e+00 - 0 106 103 0 # HB/HA 24 20 2.759 3.019 0 U 1.409e+03 0.00e+00 - 0 131 130 0 # HB3/HB2 29 22 2.759 4.763 0 U 2.098e+03 0.00e+00 - 0 131 128 0 # HB3/HA 29 24 2.923 2.823 0 U 1.380e+04 0.00e+00 - 0 53 54 0 # HB2/HB3 Y13 25 2.923 7.663 0 U 1.901e+02 0.00e+00 - 0 53 52 0 # HB2/H Y13 27 2.923 6.983 0 U 9.200e+02 0.00e+00 - 0 53 95 0 # HB2/HD Y13 28 2.923 6.674 0 U 5.261e+01 0.00e+00 - 0 53 96 0 # HB2/HE Y13 29 3.276 4.194 0 U 6.383e+02 0.00e+00 - 0 69 68 0 # HD3/HA 17 31 3.276 2.192 0 U 1.050e+02 0.00e+00 - 0 69 70 0 # HD3/HB 17 32 3.276 1.807 0 U 8.906e+01 0.00e+00 - 0 69 71 0 # HD3/HG 17 35 2.801 8.213 0 U 3.070e+01 0.00e+00 - 0 34 32 0 # HB3/H 8 36 2.801 4.734 0 U 1.549e+03 0.00e+00 - 0 34 31 0 # HB3/HA 8 37 2.801 3.020 0 U 6.699e+02 0.00e+00 - 0 34 33 0 # HB3/HB2 8 39 1.821 4.422 0 U 3.777e+02 0.00e+00 - 0 21 17 0 # HB3/HA Q5 40 1.821 2.191 0 U 6.344e+03 0.00e+00 - 0 21 19 0 # HB3/HG Q5 41 1.821 8.286 0 U 7.396e+02 0.00e+00 - 0 21 18 0 # HB3/H Q5 44 1.701 2.035 0 U 5.217e+03 0.00e+00 - 0 66 64 0 # HB3/HB2 P12 45 1.701 4.224 0 U 4.419e+02 0.00e+00 - 0 66 62 0 # HB3/HA P12 46 1.701 3.566 0 U 4.095e+02 0.00e+00 - 0 66 61 0 # HB3/HD2 P12 47 1.701 3.465 0 U 7.426e+02 0.00e+00 - 0 66 63 0 # HB3/HD3 P12 49 1.999 1.999 0 U 3.791e+02 0.00e+00 - 0 125 125 0 # HG3/HG3 28 52 1.999 3.993 0 U 1.026e+02 0.00e+00 - 0 125 122 0 # HG3/HA 28 54 1.999 1.651 0 U 3.391e+02 0.00e+00 - 0 125 127 0 # HG3/HB3 28 56 8.166 4.081 0 U 9.856e+01 0.00e+00 - 0 108 107 0 # H/HA 25 62 8.199 1.717 0 U 8.865e+01 0.00e+00 - 0 36 39 0 # H/HB3 9 65 8.199 4.424 0 U 3.724e+02 0.00e+00 - 0 36 35 0 # H/HA 9 67 4.134 8.301 0 U 2.142e+03 0.00e+00 - 0 13 14 0 # HA/H Q10 68 4.134 8.229 0 U 1.868e+03 0.00e+00 - 0 13 27 0 # HA Q10/H Q11 69 4.134 1.819 0 U 1.259e+03 0.00e+00 - 0 13 16 0 # HA/HB Q10 70 4.134 2.211 0 U 1.492e+03 0.00e+00 - 0 13 15 0 # HA/HG Q10 72 1.875 8.229 0 U 1.691e+02 0.00e+00 - 0 29 27 0 # HB2/H Q11 73 1.875 2.171 0 U 1.009e+03 0.00e+00 - 0 29 28 0 # HB2/HG Q11 74 1.875 4.440 0 U 1.057e+03 0.00e+00 - 0 29 26 0 # HB2/HA Q11 76 8.101 1.999 0 U 8.603e+01 0.00e+00 - 0 123 125 0 # H/HG3 28 82 2.173 2.173 0 U 7.809e+07 0.00e+00 - 0 119 119 0 # HG/HG 27 84 2.173 4.161 0 U 8.487e+02 0.00e+00 - 0 119 117 0 # HG/HA 27 86 2.173 8.120 0 U 1.507e+01 0.00e+00 - 0 119 118 0 # HG/H 27 87 1.717 8.199 0 U 1.107e+02 0.00e+00 - 0 39 36 0 # HB3/H 9 89 1.717 2.159 0 U 2.032e+03 0.00e+00 - 0 39 37 0 # HB3/HG 9 91 1.717 4.424 0 U 5.323e+02 0.00e+00 - 0 39 35 0 # HB3/HA 9 92 4.081 8.166 0 U 4.252e+02 0.00e+00 - 0 107 108 0 # HA/H 25 94 4.081 1.660 0 U 2.935e+01 0.00e+00 - 0 107 112 0 # HA/HB3 25 97 4.081 2.171 0 U 4.310e+02 0.00e+00 - 0 107 109 0 # HA/HG2 25 100 2.094 3.952 0 U 4.591e+01 0.00e+00 - 0 134 132 0 # HG2/HA 30 101 2.094 1.615 0 U 2.087e+02 0.00e+00 - 0 134 137 0 # HG2/HB3 30 102 2.094 1.758 0 U 2.113e+03 0.00e+00 - 0 134 136 0 # HG2/HB2 30 104 2.035 1.701 0 U 8.131e+03 0.00e+00 - 0 64 66 0 # HB2/HB3 P12 106 2.035 4.224 0 U 2.797e+03 0.00e+00 - 0 64 62 0 # HB2/HA P12 107 2.035 3.566 0 U 6.998e+02 0.00e+00 - 0 64 61 0 # HB2/HD2 P12 108 2.035 3.465 0 U 4.023e+02 0.00e+00 - 0 64 63 0 # HB2/HD3 P12 110 3.019 2.759 0 U 1.249e+04 0.00e+00 - 0 130 131 0 # HB2/HB3 29 112 3.019 8.035 0 U 4.744e+01 0.00e+00 - 0 130 129 0 # HB2/H 29 113 3.019 4.763 0 U 1.719e+03 0.00e+00 - 0 130 128 0 # HB2/HA 29 114 7.994 4.378 0 U 1.430e+02 0.00e+00 - 0 41 40 0 # H/HA 10 116 7.994 2.996 0 U 5.334e+01 0.00e+00 - 0 41 42 0 # H/HB2 10 117 7.994 2.857 0 U 1.534e+02 0.00e+00 - 0 41 43 0 # H/HB3 10 119 1.980 8.348 0 U 2.116e+01 0.00e+00 - 0 11 9 0 # HB2/H 3 122 1.980 4.476 0 U 1.213e+02 0.00e+00 - 0 11 8 0 # HB2/HA 3 125 2.990 4.718 0 U 6.308e+02 0.00e+00 - 0 140 138 0 # HB2/HA 31 126 2.990 2.751 0 U 9.879e+03 0.00e+00 - 0 140 141 0 # HB2/HB3 31 128 1.724 3.203 0 U 1.744e+02 0.00e+00 - 0 91 90 0 # HB2/HD3 21 130 1.724 3.292 0 U 8.554e+02 0.00e+00 - 0 91 89 0 # HB2/HD2 21 132 1.724 4.419 0 U 6.570e+02 0.00e+00 - 0 91 88 0 # HB2/HA 21 134 1.605 2.008 0 U 3.980e+03 0.00e+00 - 0 78 75 0 # HB3/HB2 P6 135 1.605 3.467 0 U 4.243e+02 0.00e+00 - 0 78 74 0 # HB3/HD3 P6 136 1.605 4.171 0 U 4.047e+02 0.00e+00 - 0 78 73 0 # HB3/HA P6 137 1.605 3.552 0 U 2.000e+02 0.00e+00 - 0 78 72 0 # HB3/HD2 P6 140 7.937 2.750 0 U 6.648e+02 0.00e+00 - 0 48 50 0 # H/HB3 F7 141 7.937 2.996 0 U 1.436e+02 0.00e+00 - 0 48 49 0 # H/HB2 F7 142 7.937 4.722 0 U 1.643e+03 0.00e+00 - 0 48 47 0 # H/HA F7 143 7.937 7.161 0 U 8.465e+02 0.00e+00 - 0 48 94 0 # H/HD F7 144 7.937 4.171 0 U 2.442e+03 0.00e+00 - 0 48 73 0 # H F7/HA P6 146 3.646 3.468 0 U 3.001e+03 0.00e+00 - 0 55 57 0 # HD2/HD3 P9 147 3.646 4.283 0 U 4.998e+02 0.00e+00 - 0 55 56 0 # HD2/HA P9 148 3.646 1.752 0 U 4.676e+02 0.00e+00 - 0 55 60 0 # HD2/HB3 P9 149 3.646 1.863 0 U 1.761e+03 0.00e+00 - 0 55 59 0 # HD2/HG P9 150 3.646 2.135 0 U 1.976e+02 0.00e+00 - 0 55 58 0 # HD2/HB2 P9 152 1.886 4.078 0 U 3.192e+02 0.00e+00 - 0 102 99 0 # HB/HA 23 153 1.886 2.197 0 U 3.364e+03 0.00e+00 - 0 102 101 0 # HB/HG 23 154 1.886 8.466 0 U 8.411e+01 0.00e+00 - 0 102 100 0 # HB/H 23 158 2.163 3.993 0 U 1.537e+02 0.00e+00 - 0 124 122 0 # HG2/HA 28 159 2.163 1.791 0 U 2.036e+03 0.00e+00 - 0 124 126 0 # HG2/HB2 28 160 2.163 1.651 0 U 6.327e+01 0.00e+00 - 0 124 127 0 # HG2/HB3 28 161 8.301 4.134 0 U 6.464e+01 0.00e+00 - 0 14 13 0 # H/HA Q10 163 8.301 1.819 0 U 1.093e+02 0.00e+00 - 0 14 16 0 # H/HB Q10 164 8.301 4.283 0 U 1.722e+03 0.00e+00 - 0 14 56 0 # H Q10/HA P9 165 8.301 2.211 0 U 3.157e+02 0.00e+00 - 0 14 15 0 # H/HG Q10 167 7.958 4.277 0 U 2.455e+01 0.00e+00 - 0 45 44 0 # H/HA 11 168 7.958 2.827 0 U 1.785e+02 0.00e+00 - 0 45 46 0 # H/HB 11 169 3.993 1.999 0 U 1.111e+02 0.00e+00 - 0 122 125 0 # HA/HG3 28 170 3.993 8.101 0 U 1.231e+02 0.00e+00 - 0 122 123 0 # HA/H 28 171 3.993 2.163 0 U 6.892e+01 0.00e+00 - 0 122 124 0 # HA/HG2 28 173 3.993 1.791 0 U 1.147e+02 0.00e+00 - 0 122 126 0 # HA/HB2 28 174 3.993 1.651 0 U 2.661e+01 0.00e+00 - 0 122 127 0 # HA/HB3 28 175 3.203 1.724 0 U 2.034e+02 0.00e+00 - 0 90 91 0 # HD3/HB2 21 177 3.203 1.521 0 U 5.759e+02 0.00e+00 - 0 90 93 0 # HD3/HG 21 179 3.203 1.644 0 U 1.937e+02 0.00e+00 - 0 90 92 0 # HD3/HB3 21 182 7.692 2.827 0 U 8.262e+01 0.00e+00 - 0 143 145 0 # H/HB3 32 184 7.692 4.345 0 U 1.136e+02 0.00e+00 - 0 143 142 0 # H/HA 32 185 2.750 7.937 0 U 1.996e+02 0.00e+00 - 0 50 48 0 # HB3/H F7 187 2.750 2.996 0 U 1.538e+04 0.00e+00 - 0 50 49 0 # HB3/HB2 F7 189 2.750 7.161 0 U 4.263e+02 0.00e+00 - 0 50 94 0 # HB3/HD F7 192 8.029 3.952 0 U 5.175e+01 0.00e+00 - 0 133 132 0 # H/HA 30 196 8.035 2.759 0 U 5.852e+01 0.00e+00 - 0 129 131 0 # H/HB3 29 197 8.035 3.019 0 U 9.642e+00 0.00e+00 - 0 129 130 0 # H/HB2 29 200 4.422 1.821 0 U 5.203e+01 0.00e+00 - 0 17 21 0 # HA/HB3 Q5 201 4.422 4.422 0 U 6.824e+04 0.00e+00 - 0 17 17 0 # HA/HA Q5 202 4.422 2.191 0 U 1.183e+02 0.00e+00 - 0 17 19 0 # HA/HG Q5 203 4.422 8.286 0 U 3.610e+01 0.00e+00 - 0 17 18 0 # HA/H Q5 204 4.422 3.467 0 U 1.659e+02 0.00e+00 - 0 17 74 0 # HA Q5/HD3 P6 207 7.888 2.990 0 U 4.852e+01 0.00e+00 - 0 139 140 0 # H/HB2 31 209 7.888 4.718 0 U 6.147e+02 0.00e+00 - 0 139 138 0 # H/HA 31 210 7.888 2.751 0 U 1.167e+02 0.00e+00 - 0 139 141 0 # H/HB3 31 212 4.152 8.372 0 U 9.490e+02 0.00e+00 - 0 3 4 0 # HA/H Q4 213 4.152 1.809 0 U 1.575e+03 0.00e+00 - 0 3 7 0 # HA/HB3 Q4 214 4.152 8.286 0 U 2.168e+03 0.00e+00 - 0 3 18 0 # HA Q4/H Q5 215 4.152 1.904 0 U 1.162e+03 0.00e+00 - 0 3 6 0 # HA/HB2 Q4 216 4.152 2.185 0 U 1.810e+03 0.00e+00 - 0 3 5 0 # HA/HG Q4 217 4.078 1.886 0 U 3.960e+02 0.00e+00 - 0 99 102 0 # HA/HB 23 219 4.078 2.197 0 U 1.270e+02 0.00e+00 - 0 99 101 0 # HA/HG 23 220 4.078 8.466 0 U 7.476e+01 0.00e+00 - 0 99 100 0 # HA/H 23 221 4.335 4.335 0 U 2.449e+04 0.00e+00 - 0 146 146 0 # HA/HA 33 223 4.335 2.918 0 U 5.454e+01 0.00e+00 - 0 146 148 0 # HA/HB2 33 224 4.335 7.596 0 U 5.046e+01 0.00e+00 - 0 146 147 0 # HA/H 33 225 2.189 1.916 0 U 1.606e+04 0.00e+00 - 0 24 76 0 # HG/HG2 Q3 226 2.189 2.189 0 U 3.682e+08 0.00e+00 - 0 24 24 0 # HG/HG Q3 227 2.189 4.176 0 U 3.739e+02 0.00e+00 - 0 24 22 0 # HG/HA Q3 228 2.189 1.723 0 U 7.200e+02 0.00e+00 - 0 24 25 0 # HG/HB Q3 229 2.189 8.283 0 U 6.803e+02 0.00e+00 - 0 24 23 0 # HG/H Q3 231 2.823 2.823 0 U 6.920e+05 0.00e+00 - 0 54 54 0 # HB3/HB3 Y13 232 2.823 7.663 0 U 3.298e+02 0.00e+00 - 0 54 52 0 # HB3/H Y13 233 2.823 4.333 0 U 1.205e+04 0.00e+00 - 0 54 51 0 # HB3/HA Y13 234 2.823 6.983 0 U 1.597e+03 0.00e+00 - 0 54 95 0 # HB3/HD Y13 235 2.823 6.674 0 U 9.007e+01 0.00e+00 - 0 54 96 0 # HB3/HE Y13 237 1.748 1.748 0 U 2.790e+06 0.00e+00 - 0 121 121 0 # HB3/HB3 27 238 1.748 4.161 0 U 4.945e+02 0.00e+00 - 0 121 117 0 # HB3/HA 27 239 1.748 1.891 0 U 3.615e+03 0.00e+00 - 0 121 120 0 # HB3/HB2 27 243 8.348 2.252 0 U 9.429e+01 0.00e+00 - 0 9 10 0 # H/HG 3 245 8.348 4.476 0 U 1.124e+02 0.00e+00 - 0 9 8 0 # H/HA 3 246 2.996 7.937 0 U 1.010e+02 0.00e+00 - 0 49 48 0 # HB2/H F7 250 2.996 7.161 0 U 5.700e+02 0.00e+00 - 0 49 94 0 # HB2/HD F7 251 2.996 4.378 0 U 3.402e+02 0.00e+00 - 0 42 40 0 # HB2/HA 10 252 2.996 7.994 0 U 5.008e+01 0.00e+00 - 0 42 41 0 # HB2/H 10 256 3.851 8.589 0 U 1.585e+03 0.00e+00 - 0 1 2 0 # HA/H G2 257 3.851 8.283 0 U 3.578e+03 0.00e+00 - 0 1 23 0 # HA G2/H Q3 258 8.372 4.152 0 U 5.192e+02 0.00e+00 - 0 4 3 0 # H/HA Q4 260 8.372 4.176 0 U 2.163e+03 0.00e+00 - 0 4 22 0 # H Q4/HA Q3 261 8.372 1.809 0 U 1.541e+02 0.00e+00 - 0 4 7 0 # H/HB3 Q4 262 8.372 1.904 0 U 3.135e+01 0.00e+00 - 0 4 6 0 # H/HB2 Q4 263 8.372 2.185 0 U 1.529e+02 0.00e+00 - 0 4 5 0 # H/HG Q4 264 4.763 2.759 0 U 1.198e+02 0.00e+00 - 0 128 131 0 # HA/HB3 29 268 4.176 1.916 0 U 2.305e+03 0.00e+00 - 0 22 76 0 # HA/HG2 Q3 269 4.176 2.189 0 U 1.942e+03 0.00e+00 - 0 22 24 0 # HA/HG Q3 270 4.176 8.372 0 U 2.190e+03 0.00e+00 - 0 22 4 0 # HA Q3/H Q4 272 4.176 1.723 0 U 3.501e+02 0.00e+00 - 0 22 25 0 # HA/HB Q3 273 4.176 8.283 0 U 1.034e+03 0.00e+00 - 0 22 23 0 # HA/H Q3 276 4.718 4.718 0 U 4.819e+04 0.00e+00 - 0 138 138 0 # HA/HA 31 278 2.159 8.199 0 U 8.441e+01 0.00e+00 - 0 37 36 0 # HG/H 9 279 2.159 1.717 0 U 7.122e+02 0.00e+00 - 0 37 39 0 # HG/HB3 9 280 2.159 2.159 0 U 1.033e+07 0.00e+00 - 0 37 37 0 # HG/HG 9 281 2.159 1.865 0 U 1.265e+03 0.00e+00 - 0 37 38 0 # HG/HB2 9 282 2.159 4.424 0 U 9.566e+02 0.00e+00 - 0 37 35 0 # HG/HA 9 285 1.571 3.898 0 U 6.928e+02 0.00e+00 - 0 85 86 0 # HB/HA L1 286 1.571 8.589 0 U 1.731e+02 0.00e+00 - 0 85 2 0 # HB L1/H G2 288 1.740 3.664 0 U 6.238e+02 0.00e+00 - 0 84 80 0 # HB3/HD2 P8 289 1.740 4.524 0 U 1.430e+02 0.00e+00 - 0 84 79 0 # HB3/HA P8 291 1.740 2.167 0 U 5.916e+04 0.00e+00 - 0 84 82 0 # HB3/HB2 P8 292 1.740 3.402 0 U 8.357e+02 0.00e+00 - 0 84 81 0 # HB3/HD3 P8 293 8.229 4.134 0 U 3.120e+03 0.00e+00 - 0 27 13 0 # H Q11/HA Q10 294 8.229 1.875 0 U 1.650e+01 0.00e+00 - 0 27 29 0 # H/HB2 Q11 296 8.229 2.171 0 U 2.492e+02 0.00e+00 - 0 27 28 0 # H/HG Q11 297 8.229 4.440 0 U 3.993e+02 0.00e+00 - 0 27 26 0 # H/HA Q11 298 8.229 1.739 0 U 2.940e+02 0.00e+00 - 0 27 30 0 # H/HB3 Q11 303 2.826 2.918 0 U 3.130e+05 0.00e+00 - 0 149 148 0 # HB3/HB2 33 305 1.660 8.166 0 U 1.022e+01 0.00e+00 - 0 112 108 0 # HB3/H 25 306 1.660 4.081 0 U 1.884e+00 0.00e+00 - 0 112 107 0 # HB3/HA 25 308 1.660 1.954 0 U 4.155e+02 0.00e+00 - 0 112 110 0 # HB3/HG3 25 310 1.660 2.171 0 U 6.129e+01 0.00e+00 - 0 112 109 0 # HB3/HG2 25 311 1.791 1.999 0 U 1.480e+03 0.00e+00 - 0 126 125 0 # HB2/HG3 28 312 1.791 8.101 0 U 1.904e+01 0.00e+00 - 0 126 123 0 # HB2/H 28 313 1.791 2.163 0 U 1.879e+03 0.00e+00 - 0 126 124 0 # HB2/HG2 28 314 1.791 3.993 0 U 1.842e+02 0.00e+00 - 0 126 122 0 # HB2/HA 28 315 1.791 1.791 0 U 2.029e+07 0.00e+00 - 0 126 126 0 # HB2/HB2 28 317 2.827 7.692 0 U 1.393e+01 0.00e+00 - 0 145 143 0 # HB3/H 32 318 2.827 2.827 0 U 9.179e+05 0.00e+00 - 0 145 145 0 # HB3/HB3 32 320 2.827 4.345 0 U 4.190e+03 0.00e+00 - 0 145 142 0 # HB3/HA 32 321 2.197 1.886 0 U 3.939e+03 0.00e+00 - 0 101 102 0 # HG/HB 23 322 2.197 4.078 0 U 1.268e+02 0.00e+00 - 0 101 99 0 # HG/HA 23 324 2.197 8.466 0 U 9.677e+01 0.00e+00 - 0 101 100 0 # HG/H 23 325 1.819 4.134 0 U 1.965e+02 0.00e+00 - 0 16 13 0 # HB/HA Q10 327 1.819 1.819 0 U 4.452e+07 0.00e+00 - 0 16 16 0 # HB/HB Q10 329 4.161 2.173 0 U 1.719e+02 0.00e+00 - 0 117 119 0 # HA/HG 27 330 4.161 1.748 0 U 1.569e+02 0.00e+00 - 0 117 121 0 # HA/HB3 27 332 4.161 1.891 0 U 4.851e+02 0.00e+00 - 0 117 120 0 # HA/HB2 27 333 4.161 8.120 0 U 1.828e+02 0.00e+00 - 0 117 118 0 # HA/H 27 334 2.919 7.692 0 U 5.309e+01 0.00e+00 - 0 144 143 0 # HB2/H 32 336 2.919 2.919 0 U 1.165e+05 0.00e+00 - 0 144 144 0 # HB2/HB2 32 337 2.919 4.345 0 U 1.178e+03 0.00e+00 - 0 144 142 0 # HB2/HA 32 339 4.224 2.035 0 U 2.550e+03 0.00e+00 - 0 62 64 0 # HA/HB2 P12 343 4.224 7.663 0 U 1.271e+03 0.00e+00 - 0 62 52 0 # HA P12/H Y13 344 4.224 1.788 0 U 6.036e+02 0.00e+00 - 0 62 65 0 # HA/HG P12 345 3.566 1.701 0 U 4.082e+02 0.00e+00 - 0 61 66 0 # HD2/HB3 P12 346 3.566 2.035 0 U 2.599e+02 0.00e+00 - 0 61 64 0 # HD2/HB2 P12 347 3.566 4.224 0 U 5.618e+02 0.00e+00 - 0 61 62 0 # HD2/HA P12 350 3.566 1.788 0 U 5.526e+02 0.00e+00 - 0 61 65 0 # HD2/HG P12 351 3.566 4.440 0 U 2.033e+03 0.00e+00 - 0 61 26 0 # HD2 P12/HA Q11 353 2.191 4.422 0 U 1.056e+03 0.00e+00 - 0 19 17 0 # HG/HA Q5 357 0.793 1.571 0 U 5.747e+02 0.00e+00 - 0 87 85 0 # HD/HB L1 359 0.793 3.898 0 U 3.575e+03 0.00e+00 - 0 87 86 0 # HD/HA L1 360 3.468 3.646 0 U 2.024e+03 0.00e+00 - 0 57 55 0 # HD3/HD2 P9 361 3.468 3.468 0 U 2.134e+06 0.00e+00 - 0 57 57 0 # HD3/HD3 P9 362 3.468 4.283 0 U 4.672e+02 0.00e+00 - 0 57 56 0 # HD3/HA P9 363 3.468 1.752 0 U 1.632e+03 0.00e+00 - 0 57 60 0 # HD3/HB3 P9 364 3.468 1.863 0 U 2.600e+03 0.00e+00 - 0 57 59 0 # HD3/HG P9 365 3.468 4.524 0 U 2.344e+02 0.00e+00 - 0 57 79 0 # HD3 P9/HA P8 366 3.468 2.135 0 U 2.031e+01 0.00e+00 - 0 57 58 0 # HD3/HB2 P9 367 8.213 2.801 0 U 1.885e+02 0.00e+00 - 0 32 34 0 # H/HB3 8 370 8.213 3.020 0 U 3.615e+01 0.00e+00 - 0 32 33 0 # H/HB2 8 372 3.952 8.029 0 U 8.957e+01 0.00e+00 - 0 132 133 0 # HA/H 30 374 3.952 1.615 0 U 1.852e+02 0.00e+00 - 0 132 137 0 # HA/HB3 30 375 3.952 1.758 0 U 9.022e+01 0.00e+00 - 0 132 136 0 # HA/HB2 30 376 3.952 1.913 0 U 1.837e+01 0.00e+00 - 0 132 135 0 # HA/HG3 30 377 1.809 4.152 0 U 2.428e+03 0.00e+00 - 0 7 3 0 # HB3/HA Q4 378 1.809 8.372 0 U 1.770e+02 0.00e+00 - 0 7 4 0 # HB3/H Q4 379 1.809 1.809 0 U 4.585e+08 0.00e+00 - 0 7 7 0 # HB3/HB3 Q4 382 1.651 1.999 0 U 8.435e+02 0.00e+00 - 0 127 125 0 # HB3/HG3 28 383 1.651 8.101 0 U 1.945e+01 0.00e+00 - 0 127 123 0 # HB3/H 28 387 1.651 1.651 0 U 4.764e+03 0.00e+00 - 0 127 127 0 # HB3/HB3 28 388 2.008 1.605 0 U 3.849e+03 0.00e+00 - 0 75 78 0 # HB2/HB3 P6 390 2.008 3.467 0 U 2.518e+02 0.00e+00 - 0 75 74 0 # HB2/HD3 P6 391 2.008 4.171 0 U 1.756e+03 0.00e+00 - 0 75 73 0 # HB2/HA P6 392 2.008 3.552 0 U 6.618e+02 0.00e+00 - 0 75 72 0 # HB2/HD2 P6 393 2.008 1.801 0 U 1.068e+03 0.00e+00 - 0 75 77 0 # HB2/HG3 P6 395 4.283 8.301 0 U 1.115e+03 0.00e+00 - 0 56 14 0 # HA P9/H Q10 396 4.283 3.468 0 U 7.204e+01 0.00e+00 - 0 56 57 0 # HA/HD3 P9 398 4.283 1.752 0 U 1.988e+02 0.00e+00 - 0 56 60 0 # HA/HB3 P9 399 4.283 1.863 0 U 1.866e+02 0.00e+00 - 0 56 59 0 # HA/HG P9 400 4.283 2.135 0 U 2.389e+03 0.00e+00 - 0 56 58 0 # HA/HB2 P9 401 2.918 4.335 0 U 1.623e+03 0.00e+00 - 0 148 146 0 # HB2/HA 33 402 2.918 2.826 0 U 1.945e+04 0.00e+00 - 0 148 149 0 # HB2/HB3 33 404 2.918 7.596 0 U 4.983e+00 0.00e+00 - 0 148 147 0 # HB2/H 33 405 1.865 8.199 0 U 1.312e+02 0.00e+00 - 0 38 36 0 # HB2/H 9 406 1.865 1.717 0 U 2.721e+03 0.00e+00 - 0 38 39 0 # HB2/HB3 9 408 1.865 1.865 0 U 3.524e+05 0.00e+00 - 0 38 38 0 # HB2/HB2 9 409 1.865 4.424 0 U 8.883e+02 0.00e+00 - 0 38 35 0 # HB2/HA 9 410 8.286 1.821 0 U 2.495e+02 0.00e+00 - 0 18 21 0 # H/HB3 Q5 411 8.286 4.422 0 U 1.124e+02 0.00e+00 - 0 18 17 0 # H/HA Q5 412 8.286 4.152 0 U 2.091e+03 0.00e+00 - 0 18 3 0 # H Q5/HA Q4 414 8.286 8.286 0 U 4.115e+04 0.00e+00 - 0 18 18 0 # H/H Q5 420 3.467 1.605 0 U 4.004e+02 0.00e+00 - 0 74 78 0 # HD3/HB3 P6 421 3.467 4.422 0 U 1.914e+03 0.00e+00 - 0 74 17 0 # HD3 P6/HA Q5 422 3.467 2.008 0 U 3.526e+01 0.00e+00 - 0 74 75 0 # HD3/HB2 P6 424 3.467 4.171 0 U 9.516e+02 0.00e+00 - 0 74 73 0 # HD3/HA P6 426 3.467 1.801 0 U 4.238e+02 0.00e+00 - 0 74 77 0 # HD3/HG3 P6 427 1.723 1.916 0 U 1.664e+03 0.00e+00 - 0 25 76 0 # HB/HG2 Q3 428 1.723 2.189 0 U 1.348e+03 0.00e+00 - 0 25 24 0 # HB/HG Q3 429 1.723 4.176 0 U 5.054e+02 0.00e+00 - 0 25 22 0 # HB/HA Q3 430 1.723 1.723 0 U 5.292e+06 0.00e+00 - 0 25 25 0 # HB/HB Q3 431 1.723 8.283 0 U 1.477e+02 0.00e+00 - 0 25 23 0 # HB/H Q3 433 8.466 4.078 0 U 4.758e+01 0.00e+00 - 0 100 99 0 # H/HA 23 436 3.465 1.701 0 U 4.991e+02 0.00e+00 - 0 63 66 0 # HD3/HB3 P12 437 3.465 2.035 0 U 2.860e+01 0.00e+00 - 0 63 64 0 # HD3/HB2 P12 438 3.465 4.224 0 U 4.920e+02 0.00e+00 - 0 63 62 0 # HD3/HA P12 439 3.465 3.566 0 U 1.316e+04 0.00e+00 - 0 63 61 0 # HD3/HD2 P12 440 3.465 3.465 0 U 1.151e+06 0.00e+00 - 0 63 63 0 # HD3/HD3 P12 441 3.465 1.788 0 U 1.068e+03 0.00e+00 - 0 63 65 0 # HD3/HG P12 442 3.465 4.440 0 U 1.593e+03 0.00e+00 - 0 63 26 0 # HD3 P12/HA Q11 443 2.743 2.743 0 U 1.268e+04 0.00e+00 - 0 116 116 0 # HB3/HB3 26 444 2.743 2.972 0 U 4.386e+03 0.00e+00 - 0 116 115 0 # HB3/HB2 26 445 2.743 4.243 0 U 2.212e+02 0.00e+00 - 0 116 113 0 # HB3/HA 26 446 2.743 8.143 0 U 1.960e+01 0.00e+00 - 0 116 114 0 # HB3/H 26 447 2.252 1.980 0 U 8.760e+01 0.00e+00 - 0 10 11 0 # HG/HB2 3 448 2.252 8.348 0 U 8.718e+01 0.00e+00 - 0 10 9 0 # HG/H 3 451 2.252 4.476 0 U 2.561e+02 0.00e+00 - 0 10 8 0 # HG/HA 3 452 3.898 1.571 0 U 2.121e+03 0.00e+00 - 0 86 85 0 # HA/HB L1 453 3.898 0.793 0 U 3.021e+03 0.00e+00 - 0 86 87 0 # HA/HD L1 455 3.898 8.589 0 U 2.097e+03 0.00e+00 - 0 86 2 0 # HA L1/H G2 456 2.171 1.875 0 U 3.669e+03 0.00e+00 - 0 28 29 0 # HG/HB2 Q11 457 2.171 8.229 0 U 2.746e+02 0.00e+00 - 0 28 27 0 # HG/H Q11 459 2.171 4.440 0 U 1.422e+03 0.00e+00 - 0 28 26 0 # HG/HA Q11 460 2.171 1.739 0 U 2.018e+04 0.00e+00 - 0 28 30 0 # HG/HB3 Q11 461 2.972 2.743 0 U 1.333e+03 0.00e+00 - 0 115 116 0 # HB2/HB3 26 463 2.972 4.243 0 U 3.144e+02 0.00e+00 - 0 115 113 0 # HB2/HA 26 465 1.954 8.166 0 U 4.111e+00 0.00e+00 - 0 110 108 0 # HG3/H 25 466 1.954 4.081 0 U 2.529e+01 0.00e+00 - 0 110 107 0 # HG3/HA 25 467 1.954 1.660 0 U 7.224e+01 0.00e+00 - 0 110 112 0 # HG3/HB3 25 469 1.954 1.811 0 U 5.594e+03 0.00e+00 - 0 110 111 0 # HG3/HB2 25 471 4.722 7.937 0 U 1.216e+01 0.00e+00 - 0 47 48 0 # HA/H F7 473 4.722 2.996 0 U 3.699e+02 0.00e+00 - 0 47 49 0 # HA/HB2 F7 476 4.722 7.161 0 U 2.077e+02 0.00e+00 - 0 47 94 0 # HA/HD F7 479 4.243 2.972 0 U 5.600e+01 0.00e+00 - 0 113 115 0 # HA/HB2 26 481 4.243 8.143 0 U 2.856e+01 0.00e+00 - 0 113 114 0 # HA/H 26 482 1.752 3.646 0 U 5.301e+02 0.00e+00 - 0 60 55 0 # HB3/HD2 P9 483 1.752 3.468 0 U 2.361e+03 0.00e+00 - 0 60 57 0 # HB3/HD3 P9 484 1.752 4.283 0 U 5.311e+02 0.00e+00 - 0 60 56 0 # HB3/HA P9 487 1.752 2.135 0 U 4.592e+03 0.00e+00 - 0 60 58 0 # HB3/HB2 P9 488 1.811 8.166 0 U 5.671e+01 0.00e+00 - 0 111 108 0 # HB2/H 25 489 1.811 4.081 0 U 4.027e+01 0.00e+00 - 0 111 107 0 # HB2/HA 25 493 1.811 2.171 0 U 1.381e+04 0.00e+00 - 0 111 109 0 # HB2/HG2 25 495 7.596 2.826 0 U 4.322e+01 0.00e+00 - 0 147 149 0 # H/HB3 33 500 4.734 4.734 0 U 1.460e+05 0.00e+00 - 0 31 31 0 # HA/HA 8 504 2.751 4.718 0 U 3.218e+02 0.00e+00 - 0 141 138 0 # HB3/HA 31 505 2.751 2.751 0 U 3.127e+05 0.00e+00 - 0 141 141 0 # HB3/HB3 31 506 3.664 1.740 0 U 2.737e+02 0.00e+00 - 0 80 84 0 # HD2/HB3 P8 509 3.664 4.524 0 U 5.445e+02 0.00e+00 - 0 80 79 0 # HD2/HA P8 510 3.664 1.852 0 U 1.104e+03 0.00e+00 - 0 80 83 0 # HD2/HG P8 511 3.664 2.167 0 U 3.081e+02 0.00e+00 - 0 80 82 0 # HD2/HB2 P8 512 3.664 3.402 0 U 4.210e+03 0.00e+00 - 0 80 81 0 # HD2/HD3 P8 514 1.521 3.203 0 U 3.429e+02 0.00e+00 - 0 93 90 0 # HG/HD3 21 516 1.521 3.292 0 U 5.132e+02 0.00e+00 - 0 93 89 0 # HG/HD2 21 518 1.521 4.419 0 U 4.238e+01 0.00e+00 - 0 93 88 0 # HG/HA 21 519 1.863 3.646 0 U 2.370e+03 0.00e+00 - 0 59 55 0 # HG/HD2 P9 520 1.863 3.468 0 U 3.001e+03 0.00e+00 - 0 59 57 0 # HG/HD3 P9 521 1.863 4.283 0 U 8.453e+02 0.00e+00 - 0 59 56 0 # HG/HA P9 524 1.863 2.135 0 U 2.180e+03 0.00e+00 - 0 59 58 0 # HG/HB2 P9 525 1.615 2.094 0 U 2.451e+01 0.00e+00 - 0 137 134 0 # HB3/HG2 30 530 1.615 1.913 0 U 6.828e+02 0.00e+00 - 0 137 135 0 # HB3/HG3 30 531 4.524 1.740 0 U 1.186e+01 0.00e+00 - 0 79 84 0 # HA/HB3 P8 536 4.524 2.167 0 U 1.060e+02 0.00e+00 - 0 79 82 0 # HA/HB2 P8 540 2.231 8.186 0 U 7.779e+01 0.00e+00 - 0 105 104 0 # HG/H 24 541 2.231 4.204 0 U 5.308e+02 0.00e+00 - 0 105 103 0 # HG/HA 24 542 8.589 3.851 0 U 1.133e+03 0.00e+00 - 0 2 1 0 # H/HA G2 543 8.589 1.571 0 U 2.310e+01 0.00e+00 - 0 2 85 0 # H G2/HB L1 544 8.589 3.898 0 U 1.200e+03 0.00e+00 - 0 2 86 0 # H G2/HA L1 546 8.589 8.283 0 U 2.444e+02 0.00e+00 - 0 2 23 0 # H G2/H Q3 547 3.020 2.801 0 U 6.000e+02 0.00e+00 - 0 33 34 0 # HB2/HB3 8 548 3.020 8.213 0 U 3.677e+01 0.00e+00 - 0 33 32 0 # HB2/H 8 549 3.020 4.734 0 U 1.658e+03 0.00e+00 - 0 33 31 0 # HB2/HA 8 551 7.663 2.923 0 U 2.174e+02 0.00e+00 - 0 52 53 0 # H/HB2 Y13 552 7.663 2.823 0 U 5.405e+02 0.00e+00 - 0 52 54 0 # H/HB3 Y13 553 7.663 4.224 0 U 2.043e+03 0.00e+00 - 0 52 62 0 # H Y13/HA P12 555 7.663 4.333 0 U 1.818e+03 0.00e+00 - 0 52 51 0 # H/HA Y13 556 7.663 6.983 0 U 1.058e+03 0.00e+00 - 0 52 95 0 # H/HD Y13 557 7.663 6.674 0 U 6.561e+02 0.00e+00 - 0 52 96 0 # H/HE Y13 558 1.904 4.152 0 U 1.436e+03 0.00e+00 - 0 6 3 0 # HB2/HA Q4 559 1.904 8.372 0 U 2.199e+02 0.00e+00 - 0 6 4 0 # HB2/H Q4 562 1.904 2.185 0 U 1.357e+01 0.00e+00 - 0 6 5 0 # HB2/HG Q4 563 2.192 4.194 0 U 1.505e+03 0.00e+00 - 0 70 68 0 # HB/HA 17 564 2.192 3.276 0 U 1.312e+03 0.00e+00 - 0 70 69 0 # HB/HD3 17 565 2.192 2.192 0 U 5.168e+08 0.00e+00 - 0 70 70 0 # HB/HB 17 567 2.192 3.347 0 U 4.276e+02 0.00e+00 - 0 70 67 0 # HB/HD2 17 568 2.171 8.166 0 U 4.812e+01 0.00e+00 - 0 109 108 0 # HG2/H 25 569 2.171 4.081 0 U 4.809e+02 0.00e+00 - 0 109 107 0 # HG2/HA 25 570 2.171 1.660 0 U 7.916e+01 0.00e+00 - 0 109 112 0 # HG2/HB3 25 572 2.171 1.811 0 U 3.959e+03 0.00e+00 - 0 109 111 0 # HG2/HB2 25 575 8.186 2.231 0 U 3.558e+01 0.00e+00 - 0 104 105 0 # H/HG 24 577 8.186 4.204 0 U 1.770e+02 0.00e+00 - 0 104 103 0 # H/HA 24 578 2.185 4.152 0 U 3.039e+03 0.00e+00 - 0 5 3 0 # HG/HA Q4 579 2.185 8.372 0 U 4.968e+02 0.00e+00 - 0 5 4 0 # HG/H Q4 580 2.185 1.809 0 U 7.957e+03 0.00e+00 - 0 5 7 0 # HG/HB3 Q4 585 4.333 7.663 0 U 9.330e+01 0.00e+00 - 0 51 52 0 # HA/H Y13 587 4.333 6.983 0 U 3.589e+02 0.00e+00 - 0 51 95 0 # HA/HD Y13 588 4.333 6.674 0 U 1.558e+01 0.00e+00 - 0 51 96 0 # HA/HE Y13 589 6.983 2.923 0 U 2.505e+03 0.00e+00 - 0 95 53 0 # HD/HB2 Y13 590 6.983 2.823 0 U 2.550e+03 0.00e+00 - 0 95 54 0 # HD/HB3 Y13 591 6.983 7.663 0 U 1.005e+03 0.00e+00 - 0 95 52 0 # HD/H Y13 592 6.983 4.333 0 U 1.800e+03 0.00e+00 - 0 95 51 0 # HD/HA Y13 594 6.983 6.674 0 U 7.772e+03 0.00e+00 - 0 95 96 0 # HD/HE Y13 595 7.161 7.937 0 U 4.997e+02 0.00e+00 - 0 94 48 0 # HD/H F7 596 7.161 2.750 0 U 1.263e+03 0.00e+00 - 0 94 50 0 # HD/HB3 F7 597 7.161 2.996 0 U 9.004e+02 0.00e+00 - 0 94 49 0 # HD/HB2 F7 598 7.161 4.722 0 U 2.301e+03 0.00e+00 - 0 94 47 0 # HD/HA F7 600 3.292 1.724 0 U 5.441e+02 0.00e+00 - 0 89 91 0 # HD2/HB2 21 602 3.292 1.521 0 U 8.577e+02 0.00e+00 - 0 89 93 0 # HD2/HG 21 604 3.292 1.644 0 U 2.414e+02 0.00e+00 - 0 89 92 0 # HD2/HB3 21 605 3.292 4.419 0 U 5.779e+01 0.00e+00 - 0 89 88 0 # HD2/HA 21 606 4.277 7.958 0 U 7.603e+01 0.00e+00 - 0 44 45 0 # HA/H 11 610 1.644 3.203 0 U 2.653e+02 0.00e+00 - 0 92 90 0 # HB3/HD3 21 612 1.644 3.292 0 U 5.589e+02 0.00e+00 - 0 92 89 0 # HB3/HD2 21 614 1.644 4.419 0 U 1.809e+02 0.00e+00 - 0 92 88 0 # HB3/HA 21 617 4.424 2.159 0 U 8.219e+01 0.00e+00 - 0 35 37 0 # HA/HG 9 620 1.758 2.094 0 U 9.154e+02 0.00e+00 - 0 136 134 0 # HB2/HG2 30 622 1.758 3.952 0 U 9.854e+01 0.00e+00 - 0 136 132 0 # HB2/HA 30 624 1.758 1.758 0 U 4.859e+05 0.00e+00 - 0 136 136 0 # HB2/HB2 30 628 1.788 4.224 0 U 7.501e+02 0.00e+00 - 0 65 62 0 # HG/HA P12 629 1.788 3.566 0 U 1.410e+03 0.00e+00 - 0 65 61 0 # HG/HD2 P12 630 1.788 3.465 0 U 2.691e+03 0.00e+00 - 0 65 63 0 # HG/HD3 P12 633 4.171 7.937 0 U 2.039e+03 0.00e+00 - 0 73 48 0 # HA P6/H F7 634 4.171 2.008 0 U 4.332e+03 0.00e+00 - 0 73 75 0 # HA/HB2 P6 638 4.171 1.801 0 U 9.252e+02 0.00e+00 - 0 73 77 0 # HA/HG3 P6 639 8.143 2.743 0 U 1.164e+02 0.00e+00 - 0 114 116 0 # H/HB3 26 640 8.143 2.972 0 U 3.328e+01 0.00e+00 - 0 114 115 0 # H/HB2 26 641 8.143 4.243 0 U 6.414e+01 0.00e+00 - 0 114 113 0 # H/HA 26 643 2.857 4.378 0 U 4.235e+02 0.00e+00 - 0 43 40 0 # HB3/HA 10 644 2.857 7.994 0 U 5.767e+01 0.00e+00 - 0 43 41 0 # HB3/H 10 647 1.797 1.980 0 U 1.419e+03 0.00e+00 - 0 12 11 0 # HB3/HB2 3 648 1.797 8.348 0 U 1.258e+02 0.00e+00 - 0 12 9 0 # HB3/H 3 649 1.797 2.252 0 U 7.334e+01 0.00e+00 - 0 12 10 0 # HB3/HG 3 651 1.797 4.476 0 U 1.413e+02 0.00e+00 - 0 12 8 0 # HB3/HA 3 652 2.135 3.646 0 U 5.071e+02 0.00e+00 - 0 58 55 0 # HB2/HD2 P9 653 2.135 3.468 0 U 2.657e+02 0.00e+00 - 0 58 57 0 # HB2/HD3 P9 654 2.135 4.283 0 U 2.203e+03 0.00e+00 - 0 58 56 0 # HB2/HA P9 655 2.135 1.752 0 U 8.686e+03 0.00e+00 - 0 58 60 0 # HB2/HB3 P9 656 2.135 1.863 0 U 2.929e+02 0.00e+00 - 0 58 59 0 # HB2/HG P9 658 3.552 1.605 0 U 6.690e+01 0.00e+00 - 0 72 78 0 # HD2/HB3 P6 659 3.552 4.422 0 U 1.871e+03 0.00e+00 - 0 72 17 0 # HD2 P6/HA Q5 660 3.552 2.008 0 U 4.167e+02 0.00e+00 - 0 72 75 0 # HD2/HB2 P6 662 3.552 4.171 0 U 1.042e+03 0.00e+00 - 0 72 73 0 # HD2/HA P6 664 3.552 1.801 0 U 8.891e+02 0.00e+00 - 0 72 77 0 # HD2/HG3 P6 665 1.913 2.094 0 U 4.064e+01 0.00e+00 - 0 135 134 0 # HG3/HG2 30 667 1.913 3.952 0 U 1.387e+02 0.00e+00 - 0 135 132 0 # HG3/HA 30 668 1.913 1.615 0 U 4.956e+01 0.00e+00 - 0 135 137 0 # HG3/HB3 30 669 1.913 1.758 0 U 4.985e+03 0.00e+00 - 0 135 136 0 # HG3/HB2 30 672 1.912 4.422 0 U 1.277e+03 0.00e+00 - 0 20 17 0 # HB2/HA Q5 673 1.912 2.191 0 U 5.237e+03 0.00e+00 - 0 20 19 0 # HB2/HG Q5 674 1.912 8.286 0 U 5.266e+02 0.00e+00 - 0 20 18 0 # HB2/H Q5 675 1.912 1.912 0 U 2.854e+07 0.00e+00 - 0 20 20 0 # HB2/HB2 Q5 676 2.827 7.958 0 U 2.409e+02 0.00e+00 - 0 46 45 0 # HB/H 11 677 2.827 4.277 0 U 9.519e+02 0.00e+00 - 0 46 44 0 # HB/HA 11 678 2.827 2.827 0 U 9.179e+05 0.00e+00 - 0 46 46 0 # HB/HB 11 680 4.476 8.348 0 U 1.082e+02 0.00e+00 - 0 8 9 0 # HA/H 3 684 4.419 1.724 0 U 2.180e+00 0.00e+00 - 0 88 91 0 # HA/HB2 21 687 4.419 3.292 0 U 3.558e+01 0.00e+00 - 0 88 89 0 # HA/HD2 21 691 4.440 8.229 0 U 1.852e+02 0.00e+00 - 0 26 27 0 # HA/H Q11 693 4.440 3.465 0 U 1.067e+02 0.00e+00 - 0 26 63 0 # HA Q11/HD3 P12 694 4.440 2.171 0 U 1.507e+02 0.00e+00 - 0 26 28 0 # HA/HG Q11 697 3.793 8.535 0 U 1.083e+02 0.00e+00 - 0 97 98 0 # HA/H 22 699 2.211 4.134 0 U 1.291e+03 0.00e+00 - 0 15 13 0 # HG/HA Q10 700 2.211 8.301 0 U 3.556e+02 0.00e+00 - 0 15 14 0 # HG/H Q10 701 2.211 1.819 0 U 1.718e+03 0.00e+00 - 0 15 16 0 # HG/HB Q10 702 2.211 2.211 0 U 3.699e+05 0.00e+00 - 0 15 15 0 # HG/HG Q10 704 1.852 3.664 0 U 8.836e+02 0.00e+00 - 0 83 80 0 # HG/HD2 P8 705 1.852 4.524 0 U 2.482e+02 0.00e+00 - 0 83 79 0 # HG/HA P8 707 1.852 2.167 0 U 7.311e+03 0.00e+00 - 0 83 82 0 # HG/HB2 P8 708 1.852 3.402 0 U 1.171e+03 0.00e+00 - 0 83 81 0 # HG/HD3 P8 709 2.167 1.740 0 U 4.228e+03 0.00e+00 - 0 82 84 0 # HB2/HB3 P8 710 2.167 3.664 0 U 6.167e+02 0.00e+00 - 0 82 80 0 # HB2/HD2 P8 711 2.167 4.524 0 U 9.075e+02 0.00e+00 - 0 82 79 0 # HB2/HA P8 713 2.167 2.167 0 U 6.854e+07 0.00e+00 - 0 82 82 0 # HB2/HB2 P8 714 2.167 3.402 0 U 2.402e+02 0.00e+00 - 0 82 81 0 # HB2/HD3 P8 715 4.204 1.944 0 U 2.920e+02 0.00e+00 - 0 103 106 0 # HA/HB 24 716 4.204 2.231 0 U 1.854e+02 0.00e+00 - 0 103 105 0 # HA/HG 24 717 4.204 8.186 0 U 1.675e+02 0.00e+00 - 0 103 104 0 # HA/H 24 720 1.739 8.229 0 U 1.317e+02 0.00e+00 - 0 30 27 0 # HB3/H Q11 722 1.739 4.440 0 U 1.087e+03 0.00e+00 - 0 30 26 0 # HB3/HA Q11 723 1.739 1.739 0 U 8.935e+06 0.00e+00 - 0 30 30 0 # HB3/HB3 Q11 726 1.801 3.467 0 U 2.078e+03 0.00e+00 - 0 77 74 0 # HG3/HD3 P6 728 1.801 3.552 0 U 1.902e+03 0.00e+00 - 0 77 72 0 # HG3/HD2 P6 729 1.801 1.801 0 U 7.519e+07 0.00e+00 - 0 77 77 0 # HG3/HG3 P6 732 1.891 4.161 0 U 1.700e+03 0.00e+00 - 0 120 117 0 # HB2/HA 27 733 1.891 1.891 0 U 3.205e+05 0.00e+00 - 0 120 120 0 # HB2/HB2 27 734 1.891 8.120 0 U 3.061e+01 0.00e+00 - 0 120 118 0 # HB2/H 27 737 8.120 4.161 0 U 1.725e+00 0.00e+00 - 0 118 117 0 # H/HA 27 740 1.807 4.194 0 U 1.613e+03 0.00e+00 - 0 71 68 0 # HG/HA 17 741 1.807 3.276 0 U 3.676e+02 0.00e+00 - 0 71 69 0 # HG/HD3 17 742 1.807 2.192 0 U 1.913e+04 0.00e+00 - 0 71 70 0 # HG/HB 17 744 1.807 3.347 0 U 2.806e+02 0.00e+00 - 0 71 67 0 # HG/HD2 17 745 3.402 1.740 0 U 3.846e+02 0.00e+00 - 0 81 84 0 # HD3/HB3 P8 747 3.402 3.664 0 U 4.921e+03 0.00e+00 - 0 81 80 0 # HD3/HD2 P8 749 3.402 1.852 0 U 6.548e+02 0.00e+00 - 0 81 83 0 # HD3/HG P8 750 3.402 2.167 0 U 9.029e+01 0.00e+00 - 0 81 82 0 # HD3/HB2 P8 752 3.347 4.194 0 U 6.398e+02 0.00e+00 - 0 67 68 0 # HD2/HA 17 754 3.347 2.192 0 U 1.056e+02 0.00e+00 - 0 67 70 0 # HD2/HB 17 755 3.347 1.807 0 U 1.088e+02 0.00e+00 - 0 67 71 0 # HD2/HG 17 757 8.283 1.916 0 U 5.347e+02 0.00e+00 - 0 23 76 0 # H/HG2 Q3 758 8.283 2.189 0 U 1.661e+03 0.00e+00 - 0 23 24 0 # H/HG Q3 759 8.283 3.851 0 U 3.095e+03 0.00e+00 - 0 23 1 0 # H Q3/HA G2 761 8.283 1.723 0 U 2.839e+02 0.00e+00 - 0 23 25 0 # H/HB Q3 762 8.283 8.589 0 U 2.853e+02 0.00e+00 - 0 23 2 0 # H Q3/H G2 765 6.674 2.823 0 U 8.466e+01 0.00e+00 - 0 96 54 0 # HE/HB3 Y13 766 6.674 7.663 0 U 1.250e+03 0.00e+00 - 0 96 52 0 # HE/H Y13 767 6.674 4.333 0 U 5.284e+01 0.00e+00 - 0 96 51 0 # HE/HA Y13 768 6.674 6.983 0 U 6.498e+03 0.00e+00 - 0 96 95 0 # HE/HD Y13 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 6132 ppm . . . 4.76 . . 34340 1 1 . . H 1 H . aliased 6132 ppm . . . 4.76 . . 34340 1 stop_ save_