data_34342 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34342 _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' 34342 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. . . . 34342 2 G. D'Auria G. . . . 34342 3 F. Falcigno F. . . . 34342 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 34342 'STRUCTURE FROM CYANA 2.1' . 34342 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34342 spectral_peak_list 1 34342 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 79 34342 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' 34342 1 . . 2019-03-14 2018-12-20 original author 'original release' 34342 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34340 'peptide LGQQQPFPPQQPY' 34342 BMRB 34343 'peptide LGQQQPAPPQQPY' 34342 PDB 6QB0 . 34342 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34342 _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. . . . 34342 1 2 Merlin Nanayakkara M. . . . 34342 1 3 Rosita Aitoro R. . . . 34342 1 4 Marina Sanseverino M. . . . 34342 1 5 'Anna Lucia' Tornesello A. L. . . 34342 1 6 Lucia Falcigno L. . . . 34342 1 7 Gabriella D'Auria G. . . . 34342 1 8 'Maria Vittoria' Barone M. V. . . 34342 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34342 _Assembly.ID 1 _Assembly.Name LEU-GLY-GLN-GLN-GLN-ALA-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 . . . . . . 34342 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34342 _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 ; LGQQQAFPPQQPY ; _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 1501.639 _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 . 34342 1 2 . GLY . 34342 1 3 . GLN . 34342 1 4 . GLN . 34342 1 5 . GLN . 34342 1 6 . ALA . 34342 1 7 . PHE . 34342 1 8 . PRO . 34342 1 9 . PRO . 34342 1 10 . GLN . 34342 1 11 . GLN . 34342 1 12 . PRO . 34342 1 13 . TYR . 34342 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 34342 1 . GLY 2 2 34342 1 . GLN 3 3 34342 1 . GLN 4 4 34342 1 . GLN 5 5 34342 1 . ALA 6 6 34342 1 . PHE 7 7 34342 1 . PRO 8 8 34342 1 . PRO 9 9 34342 1 . GLN 10 10 34342 1 . GLN 11 11 34342 1 . PRO 12 12 34342 1 . TYR 13 13 34342 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 34342 _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 . . . . . . . . . . . . . 34342 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 34342 _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' . . . . . . . . . . . . . . . . 34342 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34342 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM 1H 5675, 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 . . . . 34342 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 34342 _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 4.7 . pH 34342 1 pressure 1 . atm 34342 1 temperature 298 . K 34342 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34342 _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' . . 34342 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34342 1 . 'peak picking' 34342 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34342 _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' . . 34342 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34342 2 . 'structure calculation' 34342 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 34342 _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 34342 _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 . . . 34342 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 34342 _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 . . . . . . . . . . . . . . . . 34342 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34342 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34342 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 34342 _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 . . . . . 34342 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 34342 _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' . . . 34342 1 2 '2D 1H-1H NOESY' . . . 34342 1 3 '2D 1H-1H ROESY' . . . 34342 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 3.901 0.020 . 1 . . . . A 1 LEU HA . 34342 1 2 . 1 1 1 1 LEU HG H 1 1.566 0.020 . 1 . . . . A 1 LEU HG . 34342 1 3 . 1 1 1 1 LEU HD11 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD11 . 34342 1 4 . 1 1 1 1 LEU HD12 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD12 . 34342 1 5 . 1 1 1 1 LEU HD13 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD13 . 34342 1 6 . 1 1 1 1 LEU HD21 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD21 . 34342 1 7 . 1 1 1 1 LEU HD22 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD22 . 34342 1 8 . 1 1 1 1 LEU HD23 H 1 0.784 0.020 . 1 . . . . A 1 LEU HD23 . 34342 1 9 . 1 1 2 2 GLY H H 1 8.589 0.020 . 1 . . . . A 2 GLY H . 34342 1 10 . 1 1 2 2 GLY HA2 H 1 3.847 0.020 . 1 . . . . A 2 GLY HA2 . 34342 1 11 . 1 1 2 2 GLY HA3 H 1 3.847 0.020 . 1 . . . . A 2 GLY HA3 . 34342 1 12 . 1 1 3 3 GLN H H 1 8.295 0.020 . 1 . . . . A 3 GLN H . 34342 1 13 . 1 1 3 3 GLN HA H 1 4.166 0.020 . 1 . . . . A 3 GLN HA . 34342 1 14 . 1 1 3 3 GLN HB2 H 1 2.196 0.020 . 1 . . . . A 3 GLN HB2 . 34342 1 15 . 1 1 3 3 GLN HB3 H 1 2.196 0.020 . 1 . . . . A 3 GLN HB3 . 34342 1 16 . 1 1 3 3 GLN HG2 H 1 1.921 0.020 . 2 . . . . A 3 GLN HG2 . 34342 1 17 . 1 1 3 3 GLN HG3 H 1 1.814 0.020 . 2 . . . . A 3 GLN HG3 . 34342 1 18 . 1 1 4 4 GLN H H 1 8.373 0.020 . 1 . . . . A 4 GLN H . 34342 1 19 . 1 1 4 4 GLN HA H 1 4.134 0.020 . 1 . . . . A 4 GLN HA . 34342 1 20 . 1 1 4 4 GLN HB2 H 1 1.900 0.020 . 2 . . . . A 4 GLN HB2 . 34342 1 21 . 1 1 4 4 GLN HB3 H 1 1.810 0.020 . 2 . . . . A 4 GLN HB3 . 34342 1 22 . 1 1 4 4 GLN HG2 H 1 2.182 0.020 . 1 . . . . A 4 GLN HG2 . 34342 1 23 . 1 1 4 4 GLN HG3 H 1 2.182 0.020 . 1 . . . . A 4 GLN HG3 . 34342 1 24 . 1 1 5 5 GLN H H 1 8.248 0.020 . 1 . . . . A 5 GLN H . 34342 1 25 . 1 1 5 5 GLN HA H 1 4.085 0.020 . 1 . . . . A 5 GLN HA . 34342 1 26 . 1 1 5 5 GLN HB2 H 1 1.810 0.020 . 2 . . . . A 5 GLN HB2 . 34342 1 27 . 1 1 5 5 GLN HB3 H 1 1.738 0.020 . 2 . . . . A 5 GLN HB3 . 34342 1 28 . 1 1 5 5 GLN HG2 H 1 2.089 0.020 . 1 . . . . A 5 GLN HG2 . 34342 1 29 . 1 1 5 5 GLN HG3 H 1 2.089 0.020 . 1 . . . . A 5 GLN HG3 . 34342 1 30 . 1 1 6 6 ALA H H 1 8.096 0.020 . 1 . . . . A 6 ALA H . 34342 1 31 . 1 1 6 6 ALA HA H 1 4.078 0.020 . 1 . . . . A 6 ALA HA . 34342 1 32 . 1 1 6 6 ALA HB1 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB1 . 34342 1 33 . 1 1 6 6 ALA HB2 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB2 . 34342 1 34 . 1 1 6 6 ALA HB3 H 1 1.097 0.020 . 1 . . . . A 6 ALA HB3 . 34342 1 35 . 1 1 7 7 PHE H H 1 7.988 0.020 . 1 . . . . A 7 PHE H . 34342 1 36 . 1 1 7 7 PHE HA H 1 4.708 0.020 . 1 . . . . A 7 PHE HA . 34342 1 37 . 1 1 7 7 PHE HB2 H 1 2.989 0.020 . 2 . . . . A 7 PHE HB2 . 34342 1 38 . 1 1 7 7 PHE HB3 H 1 2.705 0.020 . 2 . . . . A 7 PHE HB3 . 34342 1 39 . 1 1 7 7 PHE HD1 H 1 7.125 0.020 . 1 . . . . A 7 PHE HD1 . 34342 1 40 . 1 1 7 7 PHE HD2 H 1 7.125 0.020 . 1 . . . . A 7 PHE HD2 . 34342 1 41 . 1 1 7 7 PHE HE1 H 1 7.175 0.020 . 1 . . . . A 7 PHE HE1 . 34342 1 42 . 1 1 7 7 PHE HE2 H 1 7.175 0.020 . 1 . . . . A 7 PHE HE2 . 34342 1 43 . 1 1 8 8 PRO HA H 1 4.561 0.020 . 1 . . . . A 8 PRO HA . 34342 1 44 . 1 1 8 8 PRO HB2 H 1 2.181 0.020 . 1 . . . . A 8 PRO HB2 . 34342 1 45 . 1 1 8 8 PRO HB3 H 1 2.181 0.020 . 1 . . . . A 8 PRO HB3 . 34342 1 46 . 1 1 8 8 PRO HG2 H 1 1.871 0.020 . 2 . . . . A 8 PRO HG2 . 34342 1 47 . 1 1 8 8 PRO HG3 H 1 1.756 0.020 . 2 . . . . A 8 PRO HG3 . 34342 1 48 . 1 1 8 8 PRO HD2 H 1 3.646 0.020 . 2 . . . . A 8 PRO HD2 . 34342 1 49 . 1 1 8 8 PRO HD3 H 1 3.455 0.020 . 2 . . . . A 8 PRO HD3 . 34342 1 50 . 1 1 9 9 PRO HA H 1 4.290 0.020 . 1 . . . . A 9 PRO HA . 34342 1 51 . 1 1 9 9 PRO HB2 H 1 2.135 0.020 . 2 . . . . A 9 PRO HB2 . 34342 1 52 . 1 1 9 9 PRO HB3 H 1 1.742 0.020 . 2 . . . . A 9 PRO HB3 . 34342 1 53 . 1 1 9 9 PRO HG2 H 1 1.861 0.020 . 1 . . . . A 9 PRO HG2 . 34342 1 54 . 1 1 9 9 PRO HG3 H 1 1.861 0.020 . 1 . . . . A 9 PRO HG3 . 34342 1 55 . 1 1 9 9 PRO HD2 H 1 3.641 0.020 . 2 . . . . A 9 PRO HD2 . 34342 1 56 . 1 1 9 9 PRO HD3 H 1 3.467 0.020 . 2 . . . . A 9 PRO HD3 . 34342 1 57 . 1 1 10 10 GLN H H 1 8.304 0.020 . 1 . . . . A 10 GLN H . 34342 1 58 . 1 1 10 10 GLN HA H 1 4.135 0.020 . 1 . . . . A 10 GLN HA . 34342 1 59 . 1 1 10 10 GLN HB2 H 1 1.921 0.020 . 2 . . . . A 10 GLN HB2 . 34342 1 60 . 1 1 10 10 GLN HB3 H 1 1.814 0.020 . 2 . . . . A 10 GLN HB3 . 34342 1 61 . 1 1 10 10 GLN HG2 H 1 2.203 0.020 . 1 . . . . A 10 GLN HG2 . 34342 1 62 . 1 1 10 10 GLN HG3 H 1 2.203 0.020 . 1 . . . . A 10 GLN HG3 . 34342 1 63 . 1 1 11 11 GLN H H 1 8.229 0.020 . 1 . . . . A 11 GLN H . 34342 1 64 . 1 1 11 11 GLN HA H 1 4.437 0.020 . 1 . . . . A 11 GLN HA . 34342 1 65 . 1 1 11 11 GLN HB2 H 1 1.880 0.020 . 2 . . . . A 11 GLN HB2 . 34342 1 66 . 1 1 11 11 GLN HB3 H 1 1.730 0.020 . 2 . . . . A 11 GLN HB3 . 34342 1 67 . 1 1 11 11 GLN HG2 H 1 2.172 0.020 . 1 . . . . A 11 GLN HG2 . 34342 1 68 . 1 1 11 11 GLN HG3 H 1 2.172 0.020 . 1 . . . . A 11 GLN HG3 . 34342 1 69 . 1 1 12 12 PRO HA H 1 4.218 0.020 . 1 . . . . A 12 PRO HA . 34342 1 70 . 1 1 12 12 PRO HB2 H 1 2.027 0.020 . 1 . . . . A 12 PRO HB2 . 34342 1 71 . 1 1 12 12 PRO HB3 H 1 2.027 0.020 . 1 . . . . A 12 PRO HB3 . 34342 1 72 . 1 1 12 12 PRO HG2 H 1 1.795 0.020 . 2 . . . . A 12 PRO HG2 . 34342 1 73 . 1 1 12 12 PRO HG3 H 1 1.675 0.020 . 2 . . . . A 12 PRO HG3 . 34342 1 74 . 1 1 12 12 PRO HD2 H 1 3.561 0.020 . 2 . . . . A 12 PRO HD2 . 34342 1 75 . 1 1 12 12 PRO HD3 H 1 3.468 0.020 . 2 . . . . A 12 PRO HD3 . 34342 1 76 . 1 1 13 13 TYR H H 1 7.818 0.020 . 1 . . . . A 13 TYR H . 34342 1 77 . 1 1 13 13 TYR HA H 1 4.384 0.020 . 1 . . . . A 13 TYR HA . 34342 1 78 . 1 1 13 13 TYR HB2 H 1 2.915 0.020 . 2 . . . . A 13 TYR HB2 . 34342 1 79 . 1 1 13 13 TYR HB3 H 1 2.836 0.020 . 2 . . . . A 13 TYR HB3 . 34342 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 34342 _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 2 8.304 8.229 0 U 4.610e+02 0.00e+00 - 0 141 24 0 # H Q10/H Q11 4 8.373 8.248 0 U 5.043e+02 0.00e+00 - 0 4 14 0 # H Q4/H Q5 5 8.373 8.295 0 U 8.376e+02 0.00e+00 - 0 4 9 0 # H Q4/H Q3 7 8.248 8.096 0 U 4.334e+02 0.00e+00 - 0 14 53 0 # H Q5/H A6 8 8.096 8.248 0 U 1.399e+02 0.00e+00 - 0 53 14 0 # H A6/H Q5 10 8.096 7.988 0 U 6.993e+02 0.00e+00 - 0 53 61 0 # H A6/H F7 11 4.218 7.818 0 U 2.738e+03 0.00e+00 - 0 81 170 0 # HA P12/H Y13 12 7.818 4.218 0 U 1.585e+03 0.00e+00 - 0 170 81 0 # H Y13/HA P12 14 1.771 3.679 0 U 1.554e+02 0.00e+00 - 0 98 97 0 # ?/? 24 18 4.165 4.165 0 U 2.167e+07 0.00e+00 - 0 168 168 0 # HA/HA 37 19 4.165 2.328 0 U 4.563e+02 0.00e+00 - 0 168 142 0 # HA/? 37 20 4.165 8.233 0 U 1.089e+03 0.00e+00 - 0 168 143 0 # HA/? 37 22 2.090 1.736 0 U 1.293e+03 0.00e+00 - 0 158 161 0 # HB/HG3 40 23 2.090 1.814 0 U 4.272e+02 0.00e+00 - 0 158 160 0 # HB/HG2 40 24 2.090 4.098 0 U 1.134e+03 0.00e+00 - 0 158 159 0 # HB/HA 40 27 1.780 3.683 0 U 1.637e+02 0.00e+00 - 0 150 148 0 # HB/HA 38 30 1.780 1.677 0 U 1.993e+04 0.00e+00 - 0 150 151 0 # HB/HG2 38 33 2.028 1.653 0 U 2.215e+03 0.00e+00 - 0 127 125 0 # ?/? 32 38 1.810 4.085 0 U 6.219e+02 0.00e+00 - 0 16 13 0 # HB2/HA Q5 41 4.166 8.373 0 U 2.652e+03 0.00e+00 - 0 8 4 0 # HA Q3/H Q4 42 4.166 1.814 0 U 2.514e+03 0.00e+00 - 0 8 12 0 # HA/HG3 Q3 43 4.166 1.921 0 U 2.664e+03 0.00e+00 - 0 8 11 0 # HA/HG2 Q3 44 4.166 2.196 0 U 2.740e+03 0.00e+00 - 0 8 10 0 # HA/HB Q3 45 4.166 8.295 0 U 2.338e+03 0.00e+00 - 0 8 9 0 # HA/H Q3 47 2.203 1.814 0 U 6.039e+03 0.00e+00 - 0 140 167 0 # HG/HB3 Q10 49 2.203 4.135 0 U 1.278e+03 0.00e+00 - 0 140 144 0 # HG/HA Q10 50 2.203 8.304 0 U 4.718e+02 0.00e+00 - 0 140 141 0 # HG/H Q10 51 6.670 2.837 0 U 1.322e+02 0.00e+00 - 0 132 67 0 # HE/HB3 16 52 6.670 2.923 0 U 1.436e+02 0.00e+00 - 0 132 66 0 # HE/HB2 16 54 2.693 3.008 0 U 1.309e+04 0.00e+00 - 0 124 123 0 # HB3/HB2 31 55 2.693 8.056 0 U 1.677e+01 0.00e+00 - 0 124 122 0 # HB3/H 31 56 2.693 4.742 0 U 4.818e+01 0.00e+00 - 0 124 121 0 # HB3/HA 31 60 2.838 2.916 0 U 1.618e+05 0.00e+00 - 0 108 107 0 # HB3/HB2 26 61 2.838 7.732 0 U 1.240e+02 0.00e+00 - 0 108 106 0 # HB3/H 26 64 3.455 1.756 0 U 8.353e+02 0.00e+00 - 0 92 131 0 # HD3/HG3 P8 65 3.455 3.646 0 U 4.727e+03 0.00e+00 - 0 92 91 0 # HD3/HD2 P8 66 3.455 1.871 0 U 6.604e+02 0.00e+00 - 0 92 130 0 # HD3/HG2 P8 68 3.455 2.181 0 U 5.810e+02 0.00e+00 - 0 92 129 0 # HD3/HB P8 70 3.455 2.989 0 U 1.005e+03 0.00e+00 - 0 92 62 0 # HD3 P8/HB2 F7 71 2.027 2.027 0 U 7.440e+04 0.00e+00 - 0 83 83 0 # HB/HB P12 72 2.027 1.675 0 U 4.842e+03 0.00e+00 - 0 83 157 0 # HB/HG3 P12 73 2.027 3.468 0 U 1.703e+02 0.00e+00 - 0 83 82 0 # HB/HD3 P12 74 2.027 4.218 0 U 4.567e+03 0.00e+00 - 0 83 81 0 # HB/HA P12 75 2.027 3.561 0 U 3.337e+02 0.00e+00 - 0 83 80 0 # HB/HD2 P12 77 4.290 4.290 0 U 3.202e+04 0.00e+00 - 0 75 75 0 # HA/HA P9 78 4.290 1.861 0 U 4.570e+02 0.00e+00 - 0 75 76 0 # HA/HG P9 79 4.290 1.742 0 U 3.227e+02 0.00e+00 - 0 75 77 0 # HA/HB3 P9 80 4.290 2.135 0 U 1.185e+03 0.00e+00 - 0 75 74 0 # HA/HB2 P9 81 4.290 3.641 0 U 7.436e+02 0.00e+00 - 0 75 79 0 # HA/HD2 P9 82 4.290 3.467 0 U 3.818e+02 0.00e+00 - 0 75 78 0 # HA/HD3 P9 83 4.290 8.304 0 U 3.405e+03 0.00e+00 - 0 75 141 0 # HA P9/H Q10 84 4.290 8.110 0 U 8.815e+01 0.00e+00 - 0 75 35 0 # HA P9/H 8 85 2.837 2.837 0 U 4.222e+06 0.00e+00 - 0 67 67 0 # HB3/HB3 16 88 2.801 7.954 0 U 3.300e+02 0.00e+00 - 0 59 58 0 # HB/H 14 90 2.801 7.112 0 U 1.713e+03 0.00e+00 - 0 59 137 0 # HB/HD 14 91 2.801 7.233 0 U 3.152e+02 0.00e+00 - 0 59 136 0 # HB/HE 14 93 8.191 4.199 0 U 3.970e+02 0.00e+00 - 0 51 50 0 # H/HA 11 95 2.880 8.137 0 U 9.693e+01 0.00e+00 - 0 43 41 0 # HB3/H 9 99 1.654 2.166 0 U 3.057e+02 0.00e+00 - 0 34 38 0 # HG3/HB2 8 100 1.654 2.015 0 U 7.109e+02 0.00e+00 - 0 34 37 0 # HG3/HB3 8 103 8.191 4.447 0 U 6.393e+01 0.00e+00 - 0 26 25 0 # H/HA 6 104 8.191 2.180 0 U 1.885e+02 0.00e+00 - 0 26 27 0 # H/HB 6 105 3.679 1.771 0 U 7.824e+02 0.00e+00 - 0 97 98 0 # ?/? 24 107 3.679 1.862 0 U 1.874e+03 0.00e+00 - 0 97 96 0 # ?/? 24 111 2.915 7.818 0 U 4.425e+02 0.00e+00 - 0 171 170 0 # HB2/H Y13 113 2.915 4.384 0 U 1.122e+03 0.00e+00 - 0 171 169 0 # HB2/HA Y13 117 1.814 4.135 0 U 1.006e+03 0.00e+00 - 0 167 144 0 # HB3/HA Q10 118 1.814 8.304 0 U 3.164e+02 0.00e+00 - 0 167 141 0 # HB3/H Q10 119 1.675 2.027 0 U 5.897e+03 0.00e+00 - 0 157 83 0 # HG3/HB P12 121 1.675 3.468 0 U 4.169e+02 0.00e+00 - 0 157 82 0 # HG3/HD3 P12 123 1.675 3.561 0 U 2.536e+02 0.00e+00 - 0 157 80 0 # HG3/HD2 P12 127 3.229 3.683 0 U 7.695e+01 0.00e+00 - 0 149 148 0 # HD3/HA 38 129 3.229 1.555 0 U 4.621e+02 0.00e+00 - 0 149 152 0 # HD3/HG3 38 130 3.229 1.677 0 U 2.020e+02 0.00e+00 - 0 149 151 0 # HD3/HG2 38 131 2.301 2.028 0 U 1.054e+02 0.00e+00 - 0 128 127 0 # ?/? 32 133 2.301 1.653 0 U 4.256e+01 0.00e+00 - 0 128 125 0 # ?/? 32 135 2.328 4.165 0 U 2.630e+02 0.00e+00 - 0 142 168 0 # ?/HA 37 137 2.328 8.233 0 U 3.961e+01 0.00e+00 - 0 142 143 0 # ?/? 37 139 6.624 6.960 0 U 2.602e+03 0.00e+00 - 0 134 135 0 # ?/? 34 143 2.089 1.810 0 U 4.496e+02 0.00e+00 - 0 15 16 0 # HG/HB2 Q5 145 2.089 8.248 0 U 2.096e+02 0.00e+00 - 0 15 14 0 # HG/H Q5 146 2.089 4.085 0 U 7.368e+02 0.00e+00 - 0 15 13 0 # HG/HA Q5 147 2.089 1.738 0 U 1.762e+03 0.00e+00 - 0 15 17 0 # HG/HB3 Q5 150 1.810 2.182 0 U 3.662e+03 0.00e+00 - 0 7 5 0 # HB3/HG Q4 151 1.810 8.373 0 U 1.787e+02 0.00e+00 - 0 7 4 0 # HB3/H Q4 152 1.810 4.134 0 U 8.707e+02 0.00e+00 - 0 7 3 0 # HB3/HA Q4 153 1.756 3.455 0 U 9.199e+02 0.00e+00 - 0 131 92 0 # HG3/HD3 P8 154 1.756 1.756 0 U 9.541e+04 0.00e+00 - 0 131 131 0 # HG3/HG3 P8 155 1.756 3.646 0 U 3.050e+02 0.00e+00 - 0 131 91 0 # HG3/HD2 P8 158 1.756 2.181 0 U 8.595e+03 0.00e+00 - 0 131 129 0 # HG3/HB P8 159 3.008 2.693 0 U 1.179e+04 0.00e+00 - 0 123 124 0 # HB2/HB3 31 160 3.008 3.008 0 U 1.506e+05 0.00e+00 - 0 123 123 0 # HB2/HB2 31 164 8.123 4.520 0 U 1.366e+02 0.00e+00 - 0 115 114 0 # H/HA 28 165 2.916 2.838 0 U 4.259e+02 0.00e+00 - 0 107 108 0 # HB2/HB3 26 166 2.916 2.916 0 U 5.244e+05 0.00e+00 - 0 107 107 0 # HB2/HB2 26 167 2.916 7.732 0 U 1.613e+02 0.00e+00 - 0 107 106 0 # HB2/H 26 169 3.646 3.455 0 U 7.329e+03 0.00e+00 - 0 91 92 0 # HD2/HD3 P8 170 3.646 1.756 0 U 6.507e+02 0.00e+00 - 0 91 131 0 # HD2/HG3 P8 172 3.646 1.871 0 U 1.766e+03 0.00e+00 - 0 91 130 0 # HD2/HG2 P8 174 3.646 2.181 0 U 6.095e+02 0.00e+00 - 0 91 129 0 # HD2/HB P8 176 3.468 2.027 0 U 1.727e+02 0.00e+00 - 0 82 83 0 # HD3/HB P12 177 3.468 1.675 0 U 5.741e+02 0.00e+00 - 0 82 157 0 # HD3/HG3 P12 179 3.468 4.447 0 U 5.148e+01 0.00e+00 - 0 82 25 0 # HD3 P12/HA 6 182 3.468 1.795 0 U 2.239e+03 0.00e+00 - 0 82 84 0 # HD3/HG2 P12 185 7.954 2.801 0 U 3.710e+02 0.00e+00 - 0 58 59 0 # H/HB 14 187 7.954 4.284 0 U 1.083e+02 0.00e+00 - 0 58 57 0 # H/HA 14 188 7.954 7.112 0 U 5.390e+02 0.00e+00 - 0 58 137 0 # H/HD 14 189 7.954 7.233 0 U 1.645e+02 0.00e+00 - 0 58 136 0 # H/HE 14 190 7.954 4.116 0 U 9.240e+02 0.00e+00 - 0 58 68 0 # H 14/HA 13 191 4.199 8.191 0 U 5.864e+02 0.00e+00 - 0 50 51 0 # HA/H 11 192 4.199 4.199 0 U 7.757e+04 0.00e+00 - 0 50 50 0 # HA/HA 11 193 8.137 2.880 0 U 1.741e+02 0.00e+00 - 0 41 43 0 # H/HB3 9 195 8.137 4.426 0 U 1.226e+02 0.00e+00 - 0 41 40 0 # H/HA 9 196 8.137 3.006 0 U 1.580e+02 0.00e+00 - 0 41 44 0 # H/HB2 9 197 4.447 8.191 0 U 1.451e+02 0.00e+00 - 0 25 26 0 # HA/H 6 198 4.447 3.468 0 U 2.236e+03 0.00e+00 - 0 25 82 0 # HA 6/HD3 P12 200 4.447 3.561 0 U 2.935e+03 0.00e+00 - 0 25 80 0 # HA 6/HD2 P12 201 4.447 2.180 0 U 8.135e+02 0.00e+00 - 0 25 27 0 # HA/HB 6 202 1.777 1.777 0 U 4.252e+05 0.00e+00 - 0 104 104 0 # ?/? 25 209 1.862 1.554 0 U 4.705e+02 0.00e+00 - 0 96 100 0 # ?/? 24 210 1.862 1.676 0 U 1.796e+03 0.00e+00 - 0 96 99 0 # ?/? 24 212 8.589 3.847 0 U 2.642e+03 0.00e+00 - 0 2 1 0 # H/HA G2 213 8.589 3.901 0 U 3.033e+03 0.00e+00 - 0 2 70 0 # H G2/HA L1 214 8.589 8.295 0 U 3.918e+02 0.00e+00 - 0 2 9 0 # H G2/H Q3 215 1.921 2.203 0 U 2.042e+04 0.00e+00 - 0 166 140 0 # HB2/HG Q10 217 1.921 1.921 0 U 4.624e+04 0.00e+00 - 0 166 166 0 # HB2/HB2 Q10 218 1.921 4.135 0 U 1.930e+03 0.00e+00 - 0 166 144 0 # HB2/HA Q10 219 1.921 8.304 0 U 1.401e+02 0.00e+00 - 0 166 141 0 # HB2/H Q10 223 1.742 2.137 0 U 3.269e+03 0.00e+00 - 0 156 153 0 # HG3/HB 39 224 3.683 1.780 0 U 1.833e+02 0.00e+00 - 0 148 150 0 # HA/HB 38 225 3.683 3.229 0 U 2.205e+02 0.00e+00 - 0 148 149 0 # HA/HD3 38 226 3.683 3.683 0 U 4.389e+04 0.00e+00 - 0 148 148 0 # HA/HA 38 227 3.683 3.317 0 U 6.171e+02 0.00e+00 - 0 148 147 0 # HA/HD2 38 228 3.683 1.555 0 U 2.447e+03 0.00e+00 - 0 148 152 0 # HA/HG3 38 229 3.683 1.677 0 U 2.812e+03 0.00e+00 - 0 148 151 0 # HA/HG2 38 230 8.233 4.165 0 U 1.101e+03 0.00e+00 - 0 143 168 0 # ?/HA 37 231 8.233 2.328 0 U 1.132e+02 0.00e+00 - 0 143 142 0 # ?/? 37 232 8.233 8.233 0 U 6.289e+03 0.00e+00 - 0 143 143 0 # ?/? 37 233 6.960 6.624 0 U 2.918e+03 0.00e+00 - 0 135 134 0 # ?/? 34 237 3.260 4.408 0 U 4.279e+01 0.00e+00 - 0 95 93 0 # ?/HA 23 239 1.653 2.301 0 U 1.035e+02 0.00e+00 - 0 125 128 0 # ?/? 32 242 1.861 4.290 0 U 2.219e+04 0.00e+00 - 0 76 75 0 # HG/HA P9 243 1.861 1.861 0 U 1.346e+09 0.00e+00 - 0 76 76 0 # HG/HG P9 244 1.861 1.742 0 U 1.212e+05 0.00e+00 - 0 76 77 0 # HG/HB3 P9 245 1.861 2.135 0 U 2.262e+02 0.00e+00 - 0 76 74 0 # HG/HB2 P9 247 1.861 3.467 0 U 7.057e+02 0.00e+00 - 0 76 78 0 # HG/HD3 P9 248 8.248 1.810 0 U 3.241e+02 0.00e+00 - 0 14 16 0 # H/HB2 Q5 249 8.248 2.089 0 U 3.417e+02 0.00e+00 - 0 14 15 0 # H/HG Q5 251 8.248 4.085 0 U 5.616e+02 0.00e+00 - 0 14 13 0 # H/HA Q5 252 8.248 4.134 0 U 7.076e+02 0.00e+00 - 0 14 3 0 # H Q5/HA Q4 253 8.248 1.738 0 U 2.129e+02 0.00e+00 - 0 14 17 0 # H/HB3 Q5 255 1.900 1.900 0 U 3.008e+05 0.00e+00 - 0 6 6 0 # HB2/HB2 Q4 258 1.900 4.134 0 U 2.070e+02 0.00e+00 - 0 6 3 0 # HB2/HA Q4 259 3.847 8.589 0 U 2.094e+03 0.00e+00 - 0 1 2 0 # HA/H G2 261 3.847 2.196 0 U 5.251e+02 0.00e+00 - 0 1 10 0 # HA G2/HB Q3 262 3.852 8.292 0 U 3.396e+03 0.00e+00 - 0 1 9 0 # HA G2/H Q3 263 1.871 3.455 0 U 1.767e+03 0.00e+00 - 0 130 92 0 # HG2/HD3 P8 265 1.871 3.646 0 U 2.429e+03 0.00e+00 - 0 130 91 0 # HG2/HD2 P8 266 1.871 1.871 0 U 2.081e+07 0.00e+00 - 0 130 130 0 # HG2/HG2 P8 268 1.871 2.181 0 U 2.075e+03 0.00e+00 - 0 130 129 0 # HG2/HB P8 269 8.056 2.693 0 U 3.879e+01 0.00e+00 - 0 122 124 0 # H/HB3 31 271 8.056 8.056 0 U 2.025e+04 0.00e+00 - 0 122 122 0 # H/H 31 273 4.520 8.123 0 U 2.379e+01 0.00e+00 - 0 114 115 0 # HA/H 28 275 7.732 2.838 0 U 9.493e+01 0.00e+00 - 0 106 108 0 # H/HB3 26 276 7.732 2.916 0 U 1.041e+02 0.00e+00 - 0 106 107 0 # H/HB2 26 279 4.561 3.455 0 U 8.150e+02 0.00e+00 - 0 90 92 0 # HA/HD3 P8 280 4.561 1.756 0 U 6.147e+02 0.00e+00 - 0 90 131 0 # HA/HG3 P8 281 4.561 3.646 0 U 2.976e+03 0.00e+00 - 0 90 91 0 # HA/HD2 P8 282 4.561 1.871 0 U 8.296e+02 0.00e+00 - 0 90 130 0 # HA/HG2 P8 284 4.561 2.181 0 U 2.337e+03 0.00e+00 - 0 90 129 0 # HA/HB P8 285 4.218 2.027 0 U 2.568e+03 0.00e+00 - 0 81 83 0 # HA/HB P12 286 4.218 1.675 0 U 6.351e+02 0.00e+00 - 0 81 157 0 # HA/HG3 P12 287 4.218 3.468 0 U 7.294e+02 0.00e+00 - 0 81 82 0 # HA/HD3 P12 289 4.218 3.561 0 U 8.621e+02 0.00e+00 - 0 81 80 0 # HA/HD2 P12 290 4.218 1.795 0 U 1.302e+03 0.00e+00 - 0 81 84 0 # HA/HG2 P12 292 4.125 1.035 0 U 5.847e+02 0.00e+00 - 0 73 72 0 # HA/HB 18 294 4.284 2.801 0 U 5.426e+02 0.00e+00 - 0 57 59 0 # HA/HB 14 295 4.284 7.954 0 U 3.878e+02 0.00e+00 - 0 57 58 0 # HA/H 14 296 4.284 4.284 0 U 1.285e+04 0.00e+00 - 0 57 57 0 # HA/HA 14 297 4.284 7.112 0 U 1.092e+02 0.00e+00 - 0 57 137 0 # HA/HD 14 300 4.161 1.811 0 U 5.529e+01 0.00e+00 - 0 49 48 0 # HA/HB3 10 302 4.161 8.332 0 U 5.039e+02 0.00e+00 - 0 49 46 0 # HA/H 10 303 4.161 2.288 0 U 5.618e+02 0.00e+00 - 0 49 45 0 # HA/HB 10 304 4.426 2.880 0 U 6.328e+02 0.00e+00 - 0 40 43 0 # HA/HB3 9 305 4.426 8.137 0 U 6.477e+02 0.00e+00 - 0 40 41 0 # HA/H 9 306 4.426 4.426 0 U 4.830e+04 0.00e+00 - 0 40 40 0 # HA/HA 9 307 4.426 3.006 0 U 4.070e+02 0.00e+00 - 0 40 44 0 # HA/HB2 9 309 8.229 1.730 0 U 2.656e+02 0.00e+00 - 0 24 23 0 # H/HB3 Q11 310 8.229 4.135 0 U 2.623e+03 0.00e+00 - 0 24 144 0 # H Q11/HA Q10 311 8.229 1.880 0 U 2.428e+02 0.00e+00 - 0 24 22 0 # H/HB2 Q11 312 8.229 2.172 0 U 3.258e+02 0.00e+00 - 0 24 21 0 # H/HG Q11 313 8.229 4.437 0 U 4.632e+01 0.00e+00 - 0 24 18 0 # H/HA Q11 316 1.669 3.227 0 U 9.398e+01 0.00e+00 - 0 103 102 0 # ?/? 25 318 4.079 4.079 0 U 1.986e+06 0.00e+00 - 0 163 163 0 # HA/HA 41 319 4.079 2.172 0 U 6.926e+02 0.00e+00 - 0 163 162 0 # HA/HB 41 323 1.860 2.137 0 U 2.167e+02 0.00e+00 - 0 155 153 0 # HG2/HB 39 324 3.317 1.780 0 U 2.207e+02 0.00e+00 - 0 147 150 0 # HD2/HB 38 326 3.317 3.683 0 U 4.508e+01 0.00e+00 - 0 147 148 0 # HD2/HA 38 328 3.317 1.555 0 U 6.396e+02 0.00e+00 - 0 147 152 0 # HD2/HG3 38 329 3.317 1.677 0 U 3.015e+02 0.00e+00 - 0 147 151 0 # HD2/HG2 38 331 1.742 1.861 0 U 1.223e+05 0.00e+00 - 0 77 76 0 # HB3/HG P9 333 1.742 2.135 0 U 3.894e+03 0.00e+00 - 0 77 74 0 # HB3/HB2 P9 334 1.742 3.641 0 U 3.076e+02 0.00e+00 - 0 77 79 0 # HB3/HD2 P9 335 1.742 3.467 0 U 1.021e+03 0.00e+00 - 0 77 78 0 # HB3/HD3 P9 336 7.818 2.915 0 U 3.445e+02 0.00e+00 - 0 170 171 0 # H/HB2 Y13 338 7.818 2.836 0 U 3.726e+02 0.00e+00 - 0 170 172 0 # H/HB3 Y13 339 7.818 4.384 0 U 1.320e+02 0.00e+00 - 0 170 169 0 # H/HA Y13 340 4.085 1.810 0 U 1.230e+03 0.00e+00 - 0 13 16 0 # HA/HB2 Q5 341 4.085 2.089 0 U 1.075e+03 0.00e+00 - 0 13 15 0 # HA/HG Q5 342 4.085 8.248 0 U 1.700e+03 0.00e+00 - 0 13 14 0 # HA/H Q5 344 4.085 1.738 0 U 9.920e+02 0.00e+00 - 0 13 17 0 # HA/HB3 Q5 345 2.182 1.810 0 U 3.699e+03 0.00e+00 - 0 5 7 0 # HG/HB3 Q4 346 2.182 1.900 0 U 2.231e+03 0.00e+00 - 0 5 6 0 # HG/HB2 Q4 349 2.182 4.134 0 U 7.335e+02 0.00e+00 - 0 5 3 0 # HG/HA Q4 350 7.112 2.801 0 U 1.238e+03 0.00e+00 - 0 137 59 0 # HD/HB 14 351 7.112 7.954 0 U 4.018e+02 0.00e+00 - 0 137 58 0 # HD/H 14 352 7.112 4.284 0 U 2.174e+02 0.00e+00 - 0 137 57 0 # HD/HA 14 356 2.181 1.756 0 U 8.619e+03 0.00e+00 - 0 129 131 0 # HB/HG3 P8 357 2.181 3.646 0 U 8.511e+01 0.00e+00 - 0 129 91 0 # HB/HD2 P8 358 2.181 1.871 0 U 5.279e+03 0.00e+00 - 0 129 130 0 # HB/HG2 P8 360 2.181 2.181 0 U 2.413e+08 0.00e+00 - 0 129 129 0 # HB/HB P8 361 4.742 2.693 0 U 1.070e+03 0.00e+00 - 0 121 124 0 # HA/HB3 31 362 4.742 3.008 0 U 1.329e+03 0.00e+00 - 0 121 123 0 # HA/HB2 31 367 7.175 4.708 0 U 2.150e+02 0.00e+00 - 0 113 63 0 # HE/HA F7 368 7.175 2.989 0 U 3.108e+02 0.00e+00 - 0 113 62 0 # HE/HB2 F7 369 7.175 7.988 0 U 3.049e+02 0.00e+00 - 0 113 61 0 # HE/H F7 370 7.175 2.705 0 U 2.847e+02 0.00e+00 - 0 113 60 0 # HE/HB3 F7 371 4.392 2.838 0 U 1.871e+03 0.00e+00 - 0 105 108 0 # HA/HB3 26 372 4.392 2.916 0 U 3.063e+03 0.00e+00 - 0 105 107 0 # HA/HB2 26 373 4.392 7.732 0 U 1.739e+02 0.00e+00 - 0 105 106 0 # HA/H 26 375 3.561 2.027 0 U 5.325e+02 0.00e+00 - 0 80 83 0 # HD2/HB P12 376 3.561 1.675 0 U 3.828e+02 0.00e+00 - 0 80 157 0 # HD2/HG3 P12 378 3.561 4.447 0 U 4.770e+01 0.00e+00 - 0 80 25 0 # HD2 P12/HA 6 381 3.561 1.795 0 U 1.533e+03 0.00e+00 - 0 80 84 0 # HD2/HG2 P12 382 1.035 4.125 0 U 6.043e+01 0.00e+00 - 0 72 73 0 # HB/HA 18 386 8.144 1.171 0 U 2.935e+02 0.00e+00 - 0 56 55 0 # H/HB 13 387 8.144 4.116 0 U 7.796e+02 0.00e+00 - 0 56 68 0 # H/HA 13 389 1.811 1.811 0 U 5.478e+06 0.00e+00 - 0 48 48 0 # HB3/HB3 10 390 1.811 1.917 0 U 4.678e+03 0.00e+00 - 0 48 47 0 # HB3/HB2 10 392 1.811 2.288 0 U 7.777e+02 0.00e+00 - 0 48 45 0 # HB3/HB 10 394 3.981 2.166 0 U 1.841e+02 0.00e+00 - 0 39 38 0 # HA/HB2 8 395 3.981 2.015 0 U 1.362e+02 0.00e+00 - 0 39 37 0 # HA/HB3 8 396 3.981 4.408 0 U 5.302e+01 0.00e+00 - 0 39 93 0 # HA 8/HA 23 397 3.981 8.110 0 U 3.078e+02 0.00e+00 - 0 39 35 0 # HA/H 8 398 1.730 8.229 0 U 2.142e+02 0.00e+00 - 0 23 24 0 # HB3/H Q11 399 1.730 1.730 0 U 5.768e+05 0.00e+00 - 0 23 23 0 # HB3/HB3 Q11 401 1.730 2.172 0 U 7.134e+03 0.00e+00 - 0 23 21 0 # HB3/HG Q11 403 3.227 1.777 0 U 6.758e+02 0.00e+00 - 0 102 104 0 # ?/? 25 404 3.227 1.669 0 U 2.020e+02 0.00e+00 - 0 102 103 0 # ?/? 25 406 3.227 1.552 0 U 4.622e+02 0.00e+00 - 0 102 101 0 # ?/? 25 407 8.373 4.166 0 U 1.985e+03 0.00e+00 - 0 4 8 0 # H Q4/HA Q3 408 8.373 1.810 0 U 4.105e+02 0.00e+00 - 0 4 7 0 # H/HB3 Q4 409 8.373 1.900 0 U 3.647e+02 0.00e+00 - 0 4 6 0 # H/HB2 Q4 410 8.373 2.182 0 U 5.367e+02 0.00e+00 - 0 4 5 0 # H/HG Q4 412 8.373 4.134 0 U 7.002e+02 0.00e+00 - 0 4 3 0 # H/HA Q4 413 2.172 4.079 0 U 2.161e+02 0.00e+00 - 0 162 163 0 # HB/HA 41 414 2.172 2.172 0 U 3.026e+06 0.00e+00 - 0 162 162 0 # HB/HB 41 415 4.289 1.742 0 U 3.227e+02 0.00e+00 - 0 154 156 0 # HA/HG3 39 416 4.289 1.860 0 U 4.570e+02 0.00e+00 - 0 154 155 0 # HA/HG2 39 418 4.289 2.137 0 U 1.185e+03 0.00e+00 - 0 154 153 0 # HA/HB 39 419 2.135 4.290 0 U 1.856e+03 0.00e+00 - 0 74 75 0 # HB2/HA P9 420 2.135 1.861 0 U 2.940e+03 0.00e+00 - 0 74 76 0 # HB2/HG P9 421 2.135 1.742 0 U 7.518e+03 0.00e+00 - 0 74 77 0 # HB2/HB3 P9 423 2.135 3.641 0 U 2.845e+02 0.00e+00 - 0 74 79 0 # HB2/HD2 P9 425 1.814 4.166 0 U 2.515e+03 0.00e+00 - 0 12 8 0 # HG3/HA Q3 428 1.814 2.196 0 U 6.165e+03 0.00e+00 - 0 12 10 0 # HG3/HB Q3 429 1.814 8.295 0 U 2.971e+02 0.00e+00 - 0 12 9 0 # HG3/H Q3 430 4.135 2.203 0 U 1.252e+03 0.00e+00 - 0 144 140 0 # HA/HG Q10 431 4.135 1.814 0 U 6.192e+02 0.00e+00 - 0 144 167 0 # HA/HB3 Q10 432 4.135 1.921 0 U 1.531e+03 0.00e+00 - 0 144 166 0 # HA/HB2 Q10 433 4.135 8.229 0 U 2.794e+03 0.00e+00 - 0 144 24 0 # HA Q10/H Q11 434 4.135 4.135 0 U 2.060e+05 0.00e+00 - 0 144 144 0 # HA/HA Q10 435 4.135 8.304 0 U 1.723e+03 0.00e+00 - 0 144 141 0 # HA/H Q10 436 7.233 2.801 0 U 2.068e+02 0.00e+00 - 0 136 59 0 # HE/HB 14 437 7.233 7.954 0 U 2.070e+02 0.00e+00 - 0 136 58 0 # HE/H 14 438 7.233 4.284 0 U 1.720e+02 0.00e+00 - 0 136 57 0 # HE/HA 14 441 7.999 4.125 0 U 3.709e+02 0.00e+00 - 0 120 73 0 # H/HA 18 442 7.999 1.035 0 U 3.403e+01 0.00e+00 - 0 120 72 0 # H/HB 18 446 7.125 4.708 0 U 2.675e+02 0.00e+00 - 0 112 63 0 # HD/HA F7 447 7.125 2.989 0 U 9.160e+02 0.00e+00 - 0 112 62 0 # HD/HB2 F7 448 7.125 7.988 0 U 7.548e+02 0.00e+00 - 0 112 61 0 # HD/H F7 449 7.125 2.705 0 U 7.790e+02 0.00e+00 - 0 112 60 0 # HD/HB3 F7 453 3.641 4.290 0 U 5.801e+01 0.00e+00 - 0 79 75 0 # HD2/HA P9 454 3.641 1.861 0 U 1.814e+03 0.00e+00 - 0 79 76 0 # HD2/HG P9 455 3.641 1.742 0 U 4.578e+02 0.00e+00 - 0 79 77 0 # HD2/HB3 P9 456 3.641 2.135 0 U 3.814e+02 0.00e+00 - 0 79 74 0 # HD2/HB2 P9 458 3.641 3.467 0 U 5.780e+03 0.00e+00 - 0 79 78 0 # HD2/HD3 P9 460 1.566 3.901 0 U 2.849e+03 0.00e+00 - 0 71 70 0 # HG/HA L1 461 1.566 0.784 0 U 8.377e+03 0.00e+00 - 0 71 69 0 # HG/HD L1 462 4.708 3.455 0 U 5.136e+02 0.00e+00 - 0 63 92 0 # HA F7/HD3 P8 463 4.708 3.646 0 U 1.646e+03 0.00e+00 - 0 63 91 0 # HA F7/HD2 P8 464 4.708 7.175 0 U 1.054e+03 0.00e+00 - 0 63 113 0 # HA/HE F7 465 4.708 7.125 0 U 2.121e+03 0.00e+00 - 0 63 112 0 # HA/HD F7 466 4.708 4.708 0 U 2.928e+04 0.00e+00 - 0 63 63 0 # HA/HA F7 467 4.708 2.989 0 U 7.722e+02 0.00e+00 - 0 63 62 0 # HA/HB2 F7 468 4.708 7.988 0 U 1.304e+03 0.00e+00 - 0 63 61 0 # HA/H F7 470 1.171 8.144 0 U 2.796e+01 0.00e+00 - 0 55 56 0 # HB/H 13 472 1.171 4.116 0 U 9.650e+02 0.00e+00 - 0 55 68 0 # HB/HA 13 473 1.917 4.161 0 U 7.148e+02 0.00e+00 - 0 47 49 0 # HB2/HA 10 477 1.917 2.288 0 U 5.548e+02 0.00e+00 - 0 47 45 0 # HB2/HB 10 483 8.157 4.512 0 U 6.056e+01 0.00e+00 - 0 30 29 0 # H/HA 7 484 8.157 2.290 0 U 1.227e+02 0.00e+00 - 0 30 31 0 # H/? 7 485 8.157 1.669 0 U 1.126e+02 0.00e+00 - 0 30 33 0 # H/? 7 486 8.157 1.845 0 U 1.480e+02 0.00e+00 - 0 30 32 0 # H/? 7 494 1.552 3.227 0 U 3.134e+02 0.00e+00 - 0 101 102 0 # ?/? 25 496 1.736 2.090 0 U 1.931e+03 0.00e+00 - 0 161 158 0 # HG3/HB 40 499 1.736 4.098 0 U 1.040e+03 0.00e+00 - 0 161 159 0 # HG3/HA 40 501 2.137 1.860 0 U 2.074e+02 0.00e+00 - 0 153 155 0 # HB/HG2 39 502 2.137 4.289 0 U 1.856e+03 0.00e+00 - 0 153 154 0 # HB/HA 39 503 2.137 2.137 0 U 8.594e+04 0.00e+00 - 0 153 153 0 # HB/HB 39 504 2.293 2.293 0 U 7.941e+06 0.00e+00 - 0 138 138 0 # ?/? 35 506 1.921 4.166 0 U 1.240e+03 0.00e+00 - 0 11 8 0 # HG2/HA Q3 508 1.921 1.921 0 U 4.624e+04 0.00e+00 - 0 11 11 0 # HG2/HG2 Q3 510 1.921 8.295 0 U 1.263e+02 0.00e+00 - 0 11 9 0 # HG2/H Q3 511 4.134 1.810 0 U 1.828e+03 0.00e+00 - 0 3 7 0 # HA/HB3 Q4 512 4.134 8.248 0 U 2.181e+03 0.00e+00 - 0 3 14 0 # HA Q4/H Q5 513 4.134 1.900 0 U 2.596e+03 0.00e+00 - 0 3 6 0 # HA/HB2 Q4 514 4.134 2.182 0 U 2.237e+03 0.00e+00 - 0 3 5 0 # HA/HG Q4 515 4.134 8.373 0 U 1.500e+03 0.00e+00 - 0 3 4 0 # HA/H Q4 517 8.117 8.117 0 U 1.181e+04 0.00e+00 - 0 119 119 0 # H/H 30 518 8.117 4.239 0 U 3.852e+02 0.00e+00 - 0 119 118 0 # H/HA 30 519 3.000 3.000 0 U 1.180e+05 0.00e+00 - 0 111 111 0 # HB2/HB2 27 520 3.000 8.049 0 U 1.800e+01 0.00e+00 - 0 111 110 0 # HB2/H 27 522 4.197 3.293 0 U 5.134e+02 0.00e+00 - 0 87 88 0 # HA/HD3 21 524 4.197 3.382 0 U 5.828e+02 0.00e+00 - 0 87 86 0 # HA/HD2 21 526 3.467 1.861 0 U 3.336e+03 0.00e+00 - 0 78 76 0 # HD3/HG P9 527 3.467 1.742 0 U 1.238e+03 0.00e+00 - 0 78 77 0 # HD3/HB3 P9 528 3.467 2.135 0 U 1.305e+02 0.00e+00 - 0 78 74 0 # HD3/HB2 P9 530 3.467 3.467 0 U 2.136e+05 0.00e+00 - 0 78 78 0 # HD3/HD3 P9 531 3.901 8.589 0 U 2.104e+03 0.00e+00 - 0 70 2 0 # HA L1/H G2 532 3.901 1.566 0 U 2.720e+03 0.00e+00 - 0 70 71 0 # HA/HG L1 534 3.901 0.784 0 U 3.070e+03 0.00e+00 - 0 70 69 0 # HA/HD L1 535 2.989 3.455 0 U 4.765e+02 0.00e+00 - 0 62 92 0 # HB2 F7/HD3 P8 536 2.989 7.175 0 U 5.144e+02 0.00e+00 - 0 62 113 0 # HB2/HE F7 537 2.989 7.125 0 U 1.518e+03 0.00e+00 - 0 62 112 0 # HB2/HD F7 540 2.989 7.988 0 U 5.507e+01 0.00e+00 - 0 62 61 0 # HB2/H F7 541 2.989 2.705 0 U 4.323e+03 0.00e+00 - 0 62 60 0 # HB2/HB3 F7 544 1.097 4.078 0 U 3.221e+03 0.00e+00 - 0 54 52 0 # HB/HA A6 545 8.332 4.161 0 U 4.062e+02 0.00e+00 - 0 46 49 0 # H/HA 10 546 8.332 1.811 0 U 1.694e+01 0.00e+00 - 0 46 48 0 # H/HB3 10 547 8.332 1.917 0 U 5.998e+01 0.00e+00 - 0 46 47 0 # H/HB2 10 549 8.332 2.288 0 U 7.315e+01 0.00e+00 - 0 46 45 0 # H/HB 10 550 2.015 3.981 0 U 9.422e+01 0.00e+00 - 0 37 39 0 # HB3/HA 8 554 4.512 8.157 0 U 1.430e+02 0.00e+00 - 0 29 30 0 # HA/H 7 556 4.512 2.290 0 U 2.620e+02 0.00e+00 - 0 29 31 0 # HA/? 7 557 4.512 1.669 0 U 2.358e+02 0.00e+00 - 0 29 33 0 # HA/? 7 558 4.512 1.845 0 U 3.589e+02 0.00e+00 - 0 29 32 0 # HA/? 7 559 2.172 8.229 0 U 7.705e+01 0.00e+00 - 0 21 24 0 # HG/H Q11 560 2.172 1.730 0 U 2.656e+03 0.00e+00 - 0 21 23 0 # HG/HB3 Q11 561 2.172 1.880 0 U 4.312e+02 0.00e+00 - 0 21 22 0 # HG/HB2 Q11 562 2.172 2.172 0 U 3.026e+06 0.00e+00 - 0 21 21 0 # HG/HG Q11 564 1.554 1.771 0 U 9.597e+02 0.00e+00 - 0 100 98 0 # ?/? 24 565 1.554 3.679 0 U 3.863e+01 0.00e+00 - 0 100 97 0 # ?/? 24 567 1.554 1.554 0 U 6.827e+05 0.00e+00 - 0 100 100 0 # ?/? 24 568 1.554 1.676 0 U 2.963e+04 0.00e+00 - 0 100 99 0 # ?/? 24 572 1.814 4.098 0 U 7.955e+02 0.00e+00 - 0 160 159 0 # HG2/HA 40 573 1.555 1.780 0 U 5.351e+03 0.00e+00 - 0 152 150 0 # HG3/HB 38 574 1.555 3.229 0 U 3.134e+02 0.00e+00 - 0 152 149 0 # HG3/HD3 38 575 1.555 3.683 0 U 3.863e+01 0.00e+00 - 0 152 148 0 # HG3/HA 38 576 1.555 3.317 0 U 8.065e+02 0.00e+00 - 0 152 147 0 # HG3/HD2 38 584 2.290 1.669 0 U 1.143e+02 0.00e+00 - 0 31 33 0 # ?/? 7 585 2.290 1.845 0 U 1.013e+03 0.00e+00 - 0 31 32 0 # ?/? 7 586 2.196 4.166 0 U 1.910e+03 0.00e+00 - 0 10 8 0 # HB/HA Q3 589 2.196 1.921 0 U 4.118e+03 0.00e+00 - 0 10 11 0 # HB/HG2 Q3 590 2.196 2.196 0 U 9.021e+05 0.00e+00 - 0 10 10 0 # HB/HB Q3 592 8.083 2.028 0 U 4.385e+01 0.00e+00 - 0 126 127 0 # H/? 32 593 8.083 2.301 0 U 9.242e+01 0.00e+00 - 0 126 128 0 # H/? 32 594 8.083 1.653 0 U 8.348e+01 0.00e+00 - 0 126 125 0 # H/? 32 596 4.239 8.117 0 U 2.913e+02 0.00e+00 - 0 118 119 0 # HA/H 30 598 8.049 3.000 0 U 6.129e+01 0.00e+00 - 0 110 111 0 # H/HB2 27 600 8.049 2.885 0 U 3.649e+01 0.00e+00 - 0 110 109 0 # H/HB3 27 601 3.382 3.293 0 U 2.018e+03 0.00e+00 - 0 86 88 0 # HD2/HD3 21 602 3.382 4.197 0 U 3.596e+01 0.00e+00 - 0 86 87 0 # HD2/HA 21 604 0.784 1.566 0 U 1.468e+03 0.00e+00 - 0 69 71 0 # HD/HG L1 605 0.784 3.901 0 U 3.141e+03 0.00e+00 - 0 69 70 0 # HD/HA L1 607 7.988 7.175 0 U 5.245e+02 0.00e+00 - 0 61 113 0 # H/HE F7 608 7.988 7.125 0 U 1.197e+03 0.00e+00 - 0 61 112 0 # H/HD F7 609 7.988 4.708 0 U 1.329e+02 0.00e+00 - 0 61 63 0 # H/HA F7 610 7.988 2.989 0 U 7.797e+01 0.00e+00 - 0 61 62 0 # H/HB2 F7 612 7.988 2.705 0 U 3.755e+02 0.00e+00 - 0 61 60 0 # H/HB3 F7 613 7.988 4.078 0 U 2.890e+03 0.00e+00 - 0 61 52 0 # H F7/HA A6 614 8.096 1.097 0 U 6.774e+02 0.00e+00 - 0 53 54 0 # H/HB A6 616 8.096 4.078 0 U 1.840e+03 0.00e+00 - 0 53 52 0 # H/HA A6 617 2.288 4.161 0 U 1.641e+02 0.00e+00 - 0 45 49 0 # HB/HA 10 619 2.288 1.917 0 U 6.525e+02 0.00e+00 - 0 45 47 0 # HB/HB2 10 621 2.288 2.288 0 U 8.918e+06 0.00e+00 - 0 45 45 0 # HB/HB 10 629 4.437 8.229 0 U 7.487e+02 0.00e+00 - 0 18 24 0 # HA/H Q11 630 4.437 1.730 0 U 7.104e+02 0.00e+00 - 0 18 23 0 # HA/HB3 Q11 631 4.437 1.880 0 U 9.083e+02 0.00e+00 - 0 18 22 0 # HA/HB2 Q11 632 4.437 2.172 0 U 8.135e+02 0.00e+00 - 0 18 21 0 # HA/HG Q11 635 2.836 7.818 0 U 5.786e+02 0.00e+00 - 0 172 170 0 # HB3/H Y13 639 1.676 3.679 0 U 1.424e+02 0.00e+00 - 0 99 97 0 # ?/? 24 640 1.676 1.862 0 U 8.652e+02 0.00e+00 - 0 99 96 0 # ?/? 24 641 1.676 1.554 0 U 1.605e+04 0.00e+00 - 0 99 100 0 # ?/? 24 642 1.676 1.676 0 U 1.255e+06 0.00e+00 - 0 99 99 0 # ?/? 24 645 1.669 2.290 0 U 2.242e+02 0.00e+00 - 0 33 31 0 # ?/? 7 648 4.098 2.090 0 U 1.075e+03 0.00e+00 - 0 159 158 0 # HA/HB 40 649 4.098 1.736 0 U 9.920e+02 0.00e+00 - 0 159 161 0 # HA/HG3 40 650 4.098 1.814 0 U 2.320e+02 0.00e+00 - 0 159 160 0 # HA/HG2 40 653 1.677 3.229 0 U 9.398e+01 0.00e+00 - 0 151 149 0 # HG2/HD3 38 654 1.677 3.683 0 U 1.424e+02 0.00e+00 - 0 151 148 0 # HG2/HA 38 655 1.677 3.317 0 U 1.757e+02 0.00e+00 - 0 151 147 0 # HG2/HD2 38 661 1.845 1.669 0 U 1.346e+02 0.00e+00 - 0 32 33 0 # ?/? 7 662 1.845 1.845 0 U 3.653e+06 0.00e+00 - 0 32 32 0 # ?/? 7 664 4.384 7.818 0 U 3.080e+02 0.00e+00 - 0 169 170 0 # HA/H Y13 668 1.738 2.089 0 U 1.960e+03 0.00e+00 - 0 17 15 0 # HB3/HG Q5 669 1.738 8.248 0 U 5.535e+01 0.00e+00 - 0 17 14 0 # HB3/H Q5 670 1.738 4.085 0 U 5.563e+02 0.00e+00 - 0 17 13 0 # HB3/HA Q5 671 1.738 1.738 0 U 5.679e+06 0.00e+00 - 0 17 17 0 # HB3/HB3 Q5 672 8.295 4.166 0 U 1.111e+03 0.00e+00 - 0 9 8 0 # H/HA Q3 673 8.295 8.589 0 U 1.202e+02 0.00e+00 - 0 9 2 0 # H Q3/H G2 674 8.295 3.847 0 U 4.777e+03 0.00e+00 - 0 9 1 0 # H Q3/HA G2 675 8.295 1.814 0 U 2.796e+02 0.00e+00 - 0 9 12 0 # H/HG3 Q3 676 8.295 1.921 0 U 2.933e+02 0.00e+00 - 0 9 11 0 # H/HG2 Q3 677 8.295 2.196 0 U 4.135e+02 0.00e+00 - 0 9 10 0 # H/HB Q3 678 8.295 8.295 0 U 2.103e+04 0.00e+00 - 0 9 9 0 # H/H Q3 679 8.304 2.203 0 U 4.135e+02 0.00e+00 - 0 141 140 0 # H/HG Q10 680 8.304 4.290 0 U 1.154e+03 0.00e+00 - 0 141 75 0 # H Q10/HA P9 681 8.304 1.814 0 U 3.296e+02 0.00e+00 - 0 141 167 0 # H/HB3 Q10 682 8.304 1.921 0 U 2.016e+02 0.00e+00 - 0 141 166 0 # H/HB2 Q10 683 8.304 4.135 0 U 6.915e+02 0.00e+00 - 0 141 144 0 # H/HA Q10 685 6.990 2.837 0 U 1.566e+03 0.00e+00 - 0 133 67 0 # HD/HB3 16 686 6.990 2.923 0 U 1.837e+03 0.00e+00 - 0 133 66 0 # HD/HB2 16 688 8.048 8.048 0 U 1.778e+05 0.00e+00 - 0 117 117 0 # H/H 29 691 2.885 2.885 0 U 1.874e+03 0.00e+00 - 0 109 109 0 # HB3/HB3 27 692 4.408 3.325 0 U 1.728e+02 0.00e+00 - 0 93 94 0 # HA/? 23 693 4.408 3.260 0 U 1.709e+02 0.00e+00 - 0 93 95 0 # HA/? 23 694 4.408 3.981 0 U 1.283e+03 0.00e+00 - 0 93 39 0 # HA 23/HA 8 698 1.795 3.468 0 U 1.831e+03 0.00e+00 - 0 84 82 0 # HG2/HD3 P12 699 1.795 4.218 0 U 8.329e+02 0.00e+00 - 0 84 81 0 # HG2/HA P12 700 1.795 3.561 0 U 1.310e+03 0.00e+00 - 0 84 80 0 # HG2/HD2 P12 701 1.795 1.795 0 U 2.333e+04 0.00e+00 - 0 84 84 0 # HG2/HG2 P12 702 4.116 7.954 0 U 1.057e+03 0.00e+00 - 0 68 58 0 # HA 13/H 14 703 4.116 8.144 0 U 4.430e+02 0.00e+00 - 0 68 56 0 # HA/H 13 704 4.116 1.171 0 U 2.881e+03 0.00e+00 - 0 68 55 0 # HA/HB 13 706 2.705 7.175 0 U 7.342e+02 0.00e+00 - 0 60 113 0 # HB3/HE F7 707 2.705 7.125 0 U 1.987e+03 0.00e+00 - 0 60 112 0 # HB3/HD F7 709 2.705 2.989 0 U 8.473e+03 0.00e+00 - 0 60 62 0 # HB3/HB2 F7 710 2.705 7.988 0 U 7.017e+02 0.00e+00 - 0 60 61 0 # HB3/H F7 712 4.078 1.097 0 U 7.541e+03 0.00e+00 - 0 52 54 0 # HA/HB A6 713 4.078 7.988 0 U 2.700e+03 0.00e+00 - 0 52 61 0 # HA A6/H F7 714 4.078 8.096 0 U 2.489e+03 0.00e+00 - 0 52 53 0 # HA/H A6 720 8.110 4.290 0 U 2.135e+02 0.00e+00 - 0 35 75 0 # H 8/HA P9 721 8.110 3.981 0 U 2.942e+02 0.00e+00 - 0 35 39 0 # H/HA 8 722 8.110 2.166 0 U 2.238e+02 0.00e+00 - 0 35 38 0 # H/HB2 8 723 8.110 2.015 0 U 1.733e+02 0.00e+00 - 0 35 37 0 # H/HB3 8 ; 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 . . 34342 1 stop_ save_