data_34440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34440 _Entry.Title ; Solution structure of the amyloid beta-peptide (1-42) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-02 _Entry.Accession_date 2019-10-02 _Entry.Last_release_date 2020-02-13 _Entry.Original_release_date 2020-02-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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' 34440 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 M. Grimaldi M. . . . 34440 2 A. Santoro A. . . . 34440 3 I. Stillitano I. . . . 34440 4 M. Buonocore M. . . . 34440 5 A. D'Ursi A. M. . . 34440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ab42 . 34440 "Alzheimer's Disease" . 34440 Amyloid . 34440 'PROTEIN FIBRIL' . 34440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34440 spectral_peak_list 1 34440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 280 34440 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 . . 2021-09-13 2019-10-02 update BMRB 'update entry citation' 34440 1 . . 2020-10-09 2019-10-02 original author 'original release' 34440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6SZF . 34440 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34440 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34451828 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Exploring the Early Stages of the Amyloid Abeta(1-42) Peptide Aggregation Process: An NMR Study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Pharmaceuticals (Basel)' _Citation.Journal_name_full 'Pharmaceuticals (Basel, Switzerland)' _Citation.Journal_volume 14 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1424-8247 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 732 _Citation.Page_last 732 _Citation.Year 2021 _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 Angelo Santoro A. . . . 34440 1 2 Manuela Grimaldi M. . . . 34440 1 3 Michela Buonocore M. . . . 34440 1 4 Ilaria Stillitano I. . . . 34440 1 5 'Anna Maria' D'Ursi A. M. . . 34440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34440 _Assembly.ID 1 _Assembly.Name 'Amyloid-beta precursor protein' _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 . . . . . . 34440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34440 _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 ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4520.087 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ABPP common 34440 1 APP common 34440 1 APPI common 34440 1 'Alzheimer disease amyloid protein' common 34440 1 'Amyloid precursor protein' common 34440 1 'Amyloid-beta A4 protein' common 34440 1 CVAP common 34440 1 'Cerebral vascular amyloid peptide' common 34440 1 PN-II common 34440 1 PreA4 common 34440 1 'Protease nexin-II' common 34440 1 stop_ 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 . ASP . 34440 1 2 . ALA . 34440 1 3 . GLU . 34440 1 4 . PHE . 34440 1 5 . ARG . 34440 1 6 . HIS . 34440 1 7 . ASP . 34440 1 8 . SER . 34440 1 9 . GLY . 34440 1 10 . TYR . 34440 1 11 . GLU . 34440 1 12 . VAL . 34440 1 13 . HIS . 34440 1 14 . HIS . 34440 1 15 . GLN . 34440 1 16 . LYS . 34440 1 17 . LEU . 34440 1 18 . VAL . 34440 1 19 . PHE . 34440 1 20 . PHE . 34440 1 21 . ALA . 34440 1 22 . GLU . 34440 1 23 . ASP . 34440 1 24 . VAL . 34440 1 25 . GLY . 34440 1 26 . SER . 34440 1 27 . ASN . 34440 1 28 . LYS . 34440 1 29 . GLY . 34440 1 30 . ALA . 34440 1 31 . ILE . 34440 1 32 . ILE . 34440 1 33 . GLY . 34440 1 34 . LEU . 34440 1 35 . MET . 34440 1 36 . VAL . 34440 1 37 . GLY . 34440 1 38 . GLY . 34440 1 39 . VAL . 34440 1 40 . VAL . 34440 1 41 . ILE . 34440 1 42 . ALA . 34440 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 . ASP 1 1 34440 1 . ALA 2 2 34440 1 . GLU 3 3 34440 1 . PHE 4 4 34440 1 . ARG 5 5 34440 1 . HIS 6 6 34440 1 . ASP 7 7 34440 1 . SER 8 8 34440 1 . GLY 9 9 34440 1 . TYR 10 10 34440 1 . GLU 11 11 34440 1 . VAL 12 12 34440 1 . HIS 13 13 34440 1 . HIS 14 14 34440 1 . GLN 15 15 34440 1 . LYS 16 16 34440 1 . LEU 17 17 34440 1 . VAL 18 18 34440 1 . PHE 19 19 34440 1 . PHE 20 20 34440 1 . ALA 21 21 34440 1 . GLU 22 22 34440 1 . ASP 23 23 34440 1 . VAL 24 24 34440 1 . GLY 25 25 34440 1 . SER 26 26 34440 1 . ASN 27 27 34440 1 . LYS 28 28 34440 1 . GLY 29 29 34440 1 . ALA 30 30 34440 1 . ILE 31 31 34440 1 . ILE 32 32 34440 1 . GLY 33 33 34440 1 . LEU 34 34 34440 1 . MET 35 35 34440 1 . VAL 36 36 34440 1 . GLY 37 37 34440 1 . GLY 38 38 34440 1 . VAL 39 39 34440 1 . VAL 40 40 34440 1 . ILE 41 41 34440 1 . ALA 42 42 34440 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 34440 _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 . . . . . . . . . . . 'APP, A4, AD1' . 34440 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 34440 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34440 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Amyloid beta-peptide (1-42), 50% H2O/50% HFIP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% HFIP' _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 'Amyloid beta-peptide (1-42)' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34440 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 34440 _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' 0 . 'Not defined' 34440 1 pH 5.4 . pH 34440 1 pressure 1 . atm 34440 1 temperature 300 . K 34440 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34440 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34440 1 'Guntert, Mumenthaler and Wuthrich' . . 34440 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34440 1 'structure calculation' . 34440 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34440 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34440 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34440 2 'peak picking' . 34440 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 34440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 34440 _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 Bruker AVANCE . 600 . . . 34440 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 34440 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34440 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34440 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 34440 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34440 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 34440 _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 NOESY' . . . 34440 1 2 '2D 1H-1H TOCSY' . . . 34440 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 ASP H H 1 8.690 0.007 . . . . . . A 1 ASP H1 . 34440 1 2 . 1 . 1 1 1 ASP HA H 1 4.932 0.001 . . . . . . A 1 ASP HA . 34440 1 3 . 1 . 1 1 1 ASP HB2 H 1 3.026 0.001 . . . . . . A 1 ASP HB2 . 34440 1 4 . 1 . 1 1 1 ASP HB3 H 1 3.026 0.001 . . . . . . A 1 ASP HB3 . 34440 1 5 . 1 . 1 2 2 ALA H H 1 8.430 0.003 . . . . . . A 2 ALA H . 34440 1 6 . 1 . 1 2 2 ALA HA H 1 4.335 0.001 . . . . . . A 2 ALA HA . 34440 1 7 . 1 . 1 2 2 ALA HB1 H 1 1.571 0.001 . . . . . . A 2 ALA HB1 . 34440 1 8 . 1 . 1 2 2 ALA HB2 H 1 1.571 0.001 . . . . . . A 2 ALA HB2 . 34440 1 9 . 1 . 1 2 2 ALA HB3 H 1 1.571 0.001 . . . . . . A 2 ALA HB3 . 34440 1 10 . 1 . 1 3 3 GLU H H 1 8.523 0.001 . . . . . . A 3 GLU H . 34440 1 11 . 1 . 1 3 3 GLU HA H 1 4.281 0.001 . . . . . . A 3 GLU HA . 34440 1 12 . 1 . 1 3 3 GLU HB2 H 1 2.549 0.001 . . . . . . A 3 GLU HB2 . 34440 1 13 . 1 . 1 3 3 GLU HB3 H 1 2.549 0.001 . . . . . . A 3 GLU HB3 . 34440 1 14 . 1 . 1 3 3 GLU HG2 H 1 2.242 0.005 . . . . . . A 3 GLU HG2 . 34440 1 15 . 1 . 1 3 3 GLU HG3 H 1 2.242 0.005 . . . . . . A 3 GLU HG3 . 34440 1 16 . 1 . 1 4 4 PHE H H 1 8.021 0.001 . . . . . . A 4 PHE H . 34440 1 17 . 1 . 1 4 4 PHE HA H 1 4.606 0.001 . . . . . . A 4 PHE HA . 34440 1 18 . 1 . 1 4 4 PHE HB2 H 1 3.341 0.002 . . . . . . A 4 PHE HB2 . 34440 1 19 . 1 . 1 4 4 PHE HB3 H 1 3.341 0.002 . . . . . . A 4 PHE HB3 . 34440 1 20 . 1 . 1 4 4 PHE HD1 H 1 7.371 0.002 . . . . . . A 4 PHE HD1 . 34440 1 21 . 1 . 1 4 4 PHE HD2 H 1 7.371 0.002 . . . . . . A 4 PHE HD2 . 34440 1 22 . 1 . 1 5 5 ARG H H 1 8.142 0.001 . . . . . . A 5 ARG H . 34440 1 23 . 1 . 1 5 5 ARG HA H 1 4.206 0.002 . . . . . . A 5 ARG HA . 34440 1 24 . 1 . 1 5 5 ARG HB2 H 1 2.034 0.007 . . . . . . A 5 ARG HB2 . 34440 1 25 . 1 . 1 5 5 ARG HB3 H 1 2.019 0.009 . . . . . . A 5 ARG HB3 . 34440 1 26 . 1 . 1 5 5 ARG HG2 H 1 1.840 0.002 . . . . . . A 5 ARG HG2 . 34440 1 27 . 1 . 1 5 5 ARG HG3 H 1 1.759 0.003 . . . . . . A 5 ARG HG3 . 34440 1 28 . 1 . 1 5 5 ARG HD2 H 1 3.321 0.001 . . . . . . A 5 ARG HD2 . 34440 1 29 . 1 . 1 5 5 ARG HD3 H 1 3.321 0.001 . . . . . . A 5 ARG HD3 . 34440 1 30 . 1 . 1 5 5 ARG HE H 1 7.433 0.001 . . . . . . A 5 ARG HE . 34440 1 31 . 1 . 1 6 6 HIS H H 1 8.416 0.001 . . . . . . A 6 HIS H . 34440 1 32 . 1 . 1 6 6 HIS HA H 1 4.671 0.001 . . . . . . A 6 HIS HA . 34440 1 33 . 1 . 1 6 6 HIS HB2 H 1 3.498 0.003 . . . . . . A 6 HIS HB2 . 34440 1 34 . 1 . 1 6 6 HIS HB3 H 1 3.444 0.001 . . . . . . A 6 HIS HB3 . 34440 1 35 . 1 . 1 6 6 HIS HD2 H 1 8.571 0.001 . . . . . . A 6 HIS HD2 . 34440 1 36 . 1 . 1 6 6 HIS HE1 H 1 7.416 0.002 . . . . . . A 6 HIS HE1 . 34440 1 37 . 1 . 1 7 7 ASP H H 1 8.687 0.004 . . . . . . A 7 ASP H . 34440 1 38 . 1 . 1 7 7 ASP HA H 1 4.830 0.001 . . . . . . A 7 ASP HA . 34440 1 39 . 1 . 1 7 7 ASP HB2 H 1 3.030 0.002 . . . . . . A 7 ASP HB2 . 34440 1 40 . 1 . 1 7 7 ASP HB3 H 1 3.030 0.002 . . . . . . A 7 ASP HB3 . 34440 1 41 . 1 . 1 8 8 SER H H 1 8.516 0.001 . . . . . . A 8 SER H . 34440 1 42 . 1 . 1 8 8 SER HA H 1 4.422 0.002 . . . . . . A 8 SER HA . 34440 1 43 . 1 . 1 8 8 SER HB2 H 1 4.019 0.000 . . . . . . A 8 SER HB2 . 34440 1 44 . 1 . 1 8 8 SER HB3 H 1 3.936 0.000 . . . . . . A 8 SER HB3 . 34440 1 45 . 1 . 1 9 9 GLY H H 1 8.312 0.002 . . . . . . A 9 GLY H . 34440 1 46 . 1 . 1 9 9 GLY HA2 H 1 4.092 0.002 . . . . . . A 9 GLY HA2 . 34440 1 47 . 1 . 1 9 9 GLY HA3 H 1 4.092 0.002 . . . . . . A 9 GLY HA3 . 34440 1 48 . 1 . 1 10 10 TYR H H 1 8.233 0.001 . . . . . . A 10 TYR H . 34440 1 49 . 1 . 1 10 10 TYR HA H 1 4.420 0.001 . . . . . . A 10 TYR HA . 34440 1 50 . 1 . 1 10 10 TYR HB2 H 1 3.305 0.002 . . . . . . A 10 TYR HB2 . 34440 1 51 . 1 . 1 10 10 TYR HB3 H 1 3.305 0.002 . . . . . . A 10 TYR HB3 . 34440 1 52 . 1 . 1 10 10 TYR HD1 H 1 7.236 0.002 . . . . . . A 10 TYR HD1 . 34440 1 53 . 1 . 1 10 10 TYR HD2 H 1 7.236 0.002 . . . . . . A 10 TYR HD2 . 34440 1 54 . 1 . 1 10 10 TYR HE1 H 1 6.892 0.002 . . . . . . A 10 TYR HE1 . 34440 1 55 . 1 . 1 10 10 TYR HE2 H 1 6.892 0.002 . . . . . . A 10 TYR HE2 . 34440 1 56 . 1 . 1 11 11 GLU H H 1 8.608 0.003 . . . . . . A 11 GLU H . 34440 1 57 . 1 . 1 11 11 GLU HA H 1 4.313 0.002 . . . . . . A 11 GLU HA . 34440 1 58 . 1 . 1 11 11 GLU HB2 H 1 2.413 0.001 . . . . . . A 11 GLU HB2 . 34440 1 59 . 1 . 1 11 11 GLU HB3 H 1 2.392 0.001 . . . . . . A 11 GLU HB3 . 34440 1 60 . 1 . 1 11 11 GLU HG2 H 1 2.415 0.002 . . . . . . A 11 GLU HG2 . 34440 1 61 . 1 . 1 11 11 GLU HG3 H 1 2.393 0.001 . . . . . . A 11 GLU HG3 . 34440 1 62 . 1 . 1 12 12 VAL H H 1 8.460 0.003 . . . . . . A 12 VAL H . 34440 1 63 . 1 . 1 12 12 VAL HA H 1 3.938 0.001 . . . . . . A 12 VAL HA . 34440 1 64 . 1 . 1 12 12 VAL HB H 1 2.251 0.006 . . . . . . A 12 VAL HB . 34440 1 65 . 1 . 1 12 12 VAL HG11 H 1 1.209 0.001 . . . . . . A 12 VAL HG11 . 34440 1 66 . 1 . 1 12 12 VAL HG12 H 1 1.209 0.001 . . . . . . A 12 VAL HG12 . 34440 1 67 . 1 . 1 12 12 VAL HG13 H 1 1.209 0.001 . . . . . . A 12 VAL HG13 . 34440 1 68 . 1 . 1 12 12 VAL HG21 H 1 1.039 0.005 . . . . . . A 12 VAL HG21 . 34440 1 69 . 1 . 1 12 12 VAL HG22 H 1 1.039 0.005 . . . . . . A 12 VAL HG22 . 34440 1 70 . 1 . 1 12 12 VAL HG23 H 1 1.039 0.005 . . . . . . A 12 VAL HG23 . 34440 1 71 . 1 . 1 13 13 HIS H H 1 8.064 0.002 . . . . . . A 13 HIS H . 34440 1 72 . 1 . 1 13 13 HIS HA H 1 4.419 0.004 . . . . . . A 13 HIS HA . 34440 1 73 . 1 . 1 13 13 HIS HB2 H 1 3.398 0.001 . . . . . . A 13 HIS HB2 . 34440 1 74 . 1 . 1 13 13 HIS HB3 H 1 3.398 0.001 . . . . . . A 13 HIS HB3 . 34440 1 75 . 1 . 1 13 13 HIS HD2 H 1 8.503 0.002 . . . . . . A 13 HIS HD2 . 34440 1 76 . 1 . 1 13 13 HIS HE1 H 1 7.384 0.002 . . . . . . A 13 HIS HE1 . 34440 1 77 . 1 . 1 14 14 HIS H H 1 8.530 0.005 . . . . . . A 14 HIS H . 34440 1 78 . 1 . 1 14 14 HIS HA H 1 4.409 0.002 . . . . . . A 14 HIS HA . 34440 1 79 . 1 . 1 14 14 HIS HB2 H 1 3.475 0.003 . . . . . . A 14 HIS HB2 . 34440 1 80 . 1 . 1 14 14 HIS HB3 H 1 3.249 0.004 . . . . . . A 14 HIS HB3 . 34440 1 81 . 1 . 1 14 14 HIS HD2 H 1 8.297 0.001 . . . . . . A 14 HIS HD2 . 34440 1 82 . 1 . 1 14 14 HIS HE1 H 1 7.307 0.001 . . . . . . A 14 HIS HE1 . 34440 1 83 . 1 . 1 15 15 GLN H H 1 8.420 0.003 . . . . . . A 15 GLN H . 34440 1 84 . 1 . 1 15 15 GLN HA H 1 4.102 0.002 . . . . . . A 15 GLN HA . 34440 1 85 . 1 . 1 15 15 GLN HB2 H 1 2.375 0.001 . . . . . . A 15 GLN HB2 . 34440 1 86 . 1 . 1 15 15 GLN HB3 H 1 2.315 0.002 . . . . . . A 15 GLN HB3 . 34440 1 87 . 1 . 1 15 15 GLN HG2 H 1 2.501 0.003 . . . . . . A 15 GLN HG2 . 34440 1 88 . 1 . 1 15 15 GLN HG3 H 1 2.501 0.003 . . . . . . A 15 GLN HG3 . 34440 1 89 . 1 . 1 15 15 GLN HE21 H 1 6.645 0.002 . . . . . . A 15 GLN HE21 . 34440 1 90 . 1 . 1 15 15 GLN HE22 H 1 6.395 0.001 . . . . . . A 15 GLN HE22 . 34440 1 91 . 1 . 1 16 16 LYS H H 1 8.067 0.001 . . . . . . A 16 LYS H . 34440 1 92 . 1 . 1 16 16 LYS HA H 1 4.249 0.001 . . . . . . A 16 LYS HA . 34440 1 93 . 1 . 1 16 16 LYS HB2 H 1 2.117 0.002 . . . . . . A 16 LYS HB2 . 34440 1 94 . 1 . 1 16 16 LYS HB3 H 1 2.080 0.005 . . . . . . A 16 LYS HB3 . 34440 1 95 . 1 . 1 16 16 LYS HG2 H 1 1.660 0.003 . . . . . . A 16 LYS HG2 . 34440 1 96 . 1 . 1 16 16 LYS HG3 H 1 1.660 0.003 . . . . . . A 16 LYS HG3 . 34440 1 97 . 1 . 1 16 16 LYS HD2 H 1 1.830 0.007 . . . . . . A 16 LYS HD2 . 34440 1 98 . 1 . 1 16 16 LYS HD3 H 1 1.830 0.007 . . . . . . A 16 LYS HD3 . 34440 1 99 . 1 . 1 16 16 LYS HE2 H 1 3.091 0.003 . . . . . . A 16 LYS HE2 . 34440 1 100 . 1 . 1 16 16 LYS HE3 H 1 3.091 0.003 . . . . . . A 16 LYS HE3 . 34440 1 101 . 1 . 1 17 17 LEU H H 1 7.750 0.004 . . . . . . A 17 LEU H . 34440 1 102 . 1 . 1 17 17 LEU HA H 1 4.410 0.002 . . . . . . A 17 LEU HA . 34440 1 103 . 1 . 1 17 17 LEU HB2 H 1 1.906 0.002 . . . . . . A 17 LEU HB2 . 34440 1 104 . 1 . 1 17 17 LEU HB3 H 1 1.906 0.002 . . . . . . A 17 LEU HB3 . 34440 1 105 . 1 . 1 17 17 LEU HD11 H 1 1.086 0.002 . . . . . . A 17 LEU HD11 . 34440 1 106 . 1 . 1 17 17 LEU HD12 H 1 1.086 0.002 . . . . . . A 17 LEU HD12 . 34440 1 107 . 1 . 1 17 17 LEU HD13 H 1 1.086 0.002 . . . . . . A 17 LEU HD13 . 34440 1 108 . 1 . 1 17 17 LEU HD21 H 1 1.044 0.003 . . . . . . A 17 LEU HD21 . 34440 1 109 . 1 . 1 17 17 LEU HD22 H 1 1.044 0.003 . . . . . . A 17 LEU HD22 . 34440 1 110 . 1 . 1 17 17 LEU HD23 H 1 1.044 0.003 . . . . . . A 17 LEU HD23 . 34440 1 111 . 1 . 1 18 18 VAL H H 1 7.874 0.004 . . . . . . A 18 VAL H . 34440 1 112 . 1 . 1 18 18 VAL HA H 1 3.803 0.001 . . . . . . A 18 VAL HA . 34440 1 113 . 1 . 1 18 18 VAL HB H 1 2.196 0.001 . . . . . . A 18 VAL HB . 34440 1 114 . 1 . 1 18 18 VAL HG11 H 1 1.032 0.003 . . . . . . A 18 VAL HG11 . 34440 1 115 . 1 . 1 18 18 VAL HG12 H 1 1.032 0.003 . . . . . . A 18 VAL HG12 . 34440 1 116 . 1 . 1 18 18 VAL HG13 H 1 1.032 0.003 . . . . . . A 18 VAL HG13 . 34440 1 117 . 1 . 1 18 18 VAL HG21 H 1 1.032 0.003 . . . . . . A 18 VAL HG21 . 34440 1 118 . 1 . 1 18 18 VAL HG22 H 1 1.032 0.003 . . . . . . A 18 VAL HG22 . 34440 1 119 . 1 . 1 18 18 VAL HG23 H 1 1.032 0.003 . . . . . . A 18 VAL HG23 . 34440 1 120 . 1 . 1 19 19 PHE H H 1 8.162 0.001 . . . . . . A 19 PHE H . 34440 1 121 . 1 . 1 19 19 PHE HA H 1 4.545 0.001 . . . . . . A 19 PHE HA . 34440 1 122 . 1 . 1 19 19 PHE HB2 H 1 3.391 0.002 . . . . . . A 19 PHE HB2 . 34440 1 123 . 1 . 1 19 19 PHE HB3 H 1 3.391 0.002 . . . . . . A 19 PHE HB3 . 34440 1 124 . 1 . 1 19 19 PHE HD1 H 1 7.342 0.004 . . . . . . A 19 PHE HD1 . 34440 1 125 . 1 . 1 19 19 PHE HD2 H 1 7.342 0.004 . . . . . . A 19 PHE HD2 . 34440 1 126 . 1 . 1 20 20 PHE H H 1 8.521 0.001 . . . . . . A 20 PHE H . 34440 1 127 . 1 . 1 20 20 PHE HA H 1 4.486 0.001 . . . . . . A 20 PHE HA . 34440 1 128 . 1 . 1 20 20 PHE HB2 H 1 3.475 0.007 . . . . . . A 20 PHE HB2 . 34440 1 129 . 1 . 1 20 20 PHE HB3 H 1 3.475 0.007 . . . . . . A 20 PHE HB3 . 34440 1 130 . 1 . 1 20 20 PHE HD1 H 1 7.427 0.003 . . . . . . A 20 PHE HD1 . 34440 1 131 . 1 . 1 20 20 PHE HD2 H 1 7.427 0.003 . . . . . . A 20 PHE HD2 . 34440 1 132 . 1 . 1 21 21 ALA H H 1 8.918 0.002 . . . . . . A 21 ALA H . 34440 1 133 . 1 . 1 21 21 ALA HA H 1 4.111 0.003 . . . . . . A 21 ALA HA . 34440 1 134 . 1 . 1 21 21 ALA HB1 H 1 1.704 0.001 . . . . . . A 21 ALA HB1 . 34440 1 135 . 1 . 1 21 21 ALA HB2 H 1 1.704 0.001 . . . . . . A 21 ALA HB2 . 34440 1 136 . 1 . 1 21 21 ALA HB3 H 1 1.704 0.001 . . . . . . A 21 ALA HB3 . 34440 1 137 . 1 . 1 22 22 GLU H H 1 8.554 0.002 . . . . . . A 22 GLU H . 34440 1 138 . 1 . 1 22 22 GLU HA H 1 4.306 0.002 . . . . . . A 22 GLU HA . 34440 1 139 . 1 . 1 22 22 GLU HB2 H 1 2.356 0.007 . . . . . . A 22 GLU HB2 . 34440 1 140 . 1 . 1 22 22 GLU HB3 H 1 2.303 0.002 . . . . . . A 22 GLU HB3 . 34440 1 141 . 1 . 1 22 22 GLU HG2 H 1 2.776 0.004 . . . . . . A 22 GLU HG2 . 34440 1 142 . 1 . 1 22 22 GLU HG3 H 1 2.660 0.003 . . . . . . A 22 GLU HG3 . 34440 1 143 . 1 . 1 23 23 ASP H H 1 8.330 0.002 . . . . . . A 23 ASP H . 34440 1 144 . 1 . 1 23 23 ASP HA H 1 4.701 0.001 . . . . . . A 23 ASP HA . 34440 1 145 . 1 . 1 23 23 ASP HB2 H 1 2.949 0.001 . . . . . . A 23 ASP HB2 . 34440 1 146 . 1 . 1 23 23 ASP HB3 H 1 2.949 0.001 . . . . . . A 23 ASP HB3 . 34440 1 147 . 1 . 1 24 24 VAL H H 1 8.338 0.002 . . . . . . A 24 VAL H . 34440 1 148 . 1 . 1 24 24 VAL HA H 1 3.890 0.002 . . . . . . A 24 VAL HA . 34440 1 149 . 1 . 1 24 24 VAL HB H 1 2.057 0.002 . . . . . . A 24 VAL HB . 34440 1 150 . 1 . 1 24 24 VAL HG11 H 1 0.976 0.003 . . . . . . A 24 VAL HG11 . 34440 1 151 . 1 . 1 24 24 VAL HG12 H 1 0.976 0.003 . . . . . . A 24 VAL HG12 . 34440 1 152 . 1 . 1 24 24 VAL HG13 H 1 0.976 0.003 . . . . . . A 24 VAL HG13 . 34440 1 153 . 1 . 1 24 24 VAL HG21 H 1 0.898 0.002 . . . . . . A 24 VAL HG21 . 34440 1 154 . 1 . 1 24 24 VAL HG22 H 1 0.898 0.002 . . . . . . A 24 VAL HG22 . 34440 1 155 . 1 . 1 24 24 VAL HG23 H 1 0.898 0.002 . . . . . . A 24 VAL HG23 . 34440 1 156 . 1 . 1 25 25 GLY H H 1 8.326 0.003 . . . . . . A 25 GLY H . 34440 1 157 . 1 . 1 25 25 GLY HA2 H 1 4.024 0.001 . . . . . . A 25 GLY HA2 . 34440 1 158 . 1 . 1 25 25 GLY HA3 H 1 4.024 0.001 . . . . . . A 25 GLY HA3 . 34440 1 159 . 1 . 1 26 26 SER H H 1 7.991 0.002 . . . . . . A 26 SER H . 34440 1 160 . 1 . 1 26 26 SER HA H 1 4.573 0.010 . . . . . . A 26 SER HA . 34440 1 161 . 1 . 1 26 26 SER HB2 H 1 4.186 0.009 . . . . . . A 26 SER HB2 . 34440 1 162 . 1 . 1 26 26 SER HB3 H 1 4.155 0.001 . . . . . . A 26 SER HB3 . 34440 1 163 . 1 . 1 27 27 ASN H H 1 8.161 0.001 . . . . . . A 27 ASN H . 34440 1 164 . 1 . 1 27 27 ASN HA H 1 4.959 0.002 . . . . . . A 27 ASN HA . 34440 1 165 . 1 . 1 27 27 ASN HB2 H 1 3.112 0.003 . . . . . . A 27 ASN HB2 . 34440 1 166 . 1 . 1 27 27 ASN HB3 H 1 3.023 0.003 . . . . . . A 27 ASN HB3 . 34440 1 167 . 1 . 1 27 27 ASN HD21 H 1 7.196 0.371 . . . . . . A 27 ASN HD21 . 34440 1 168 . 1 . 1 27 27 ASN HD22 H 1 7.063 0.396 . . . . . . A 27 ASN HD22 . 34440 1 169 . 1 . 1 28 28 LYS H H 1 8.293 0.038 . . . . . . A 28 LYS H . 34440 1 170 . 1 . 1 28 28 LYS HA H 1 4.308 0.002 . . . . . . A 28 LYS HA . 34440 1 171 . 1 . 1 28 28 LYS HB2 H 1 2.101 0.001 . . . . . . A 28 LYS HB2 . 34440 1 172 . 1 . 1 28 28 LYS HB3 H 1 2.056 0.001 . . . . . . A 28 LYS HB3 . 34440 1 173 . 1 . 1 28 28 LYS HG2 H 1 1.705 0.002 . . . . . . A 28 LYS HG2 . 34440 1 174 . 1 . 1 28 28 LYS HG3 H 1 1.667 0.002 . . . . . . A 28 LYS HG3 . 34440 1 175 . 1 . 1 28 28 LYS HD2 H 1 1.877 0.001 . . . . . . A 28 LYS HD2 . 34440 1 176 . 1 . 1 28 28 LYS HD3 H 1 1.877 0.001 . . . . . . A 28 LYS HD3 . 34440 1 177 . 1 . 1 28 28 LYS HE2 H 1 3.180 0.001 . . . . . . A 28 LYS HE2 . 34440 1 178 . 1 . 1 28 28 LYS HE3 H 1 3.180 0.001 . . . . . . A 28 LYS HE3 . 34440 1 179 . 1 . 1 29 29 GLY H H 1 8.379 0.041 . . . . . . A 29 GLY H . 34440 1 180 . 1 . 1 29 29 GLY HA2 H 1 4.027 0.001 . . . . . . A 29 GLY HA2 . 34440 1 181 . 1 . 1 29 29 GLY HA3 H 1 4.027 0.001 . . . . . . A 29 GLY HA3 . 34440 1 182 . 1 . 1 30 30 ALA H H 1 7.835 0.001 . . . . . . A 30 ALA H . 34440 1 183 . 1 . 1 30 30 ALA HA H 1 4.381 0.002 . . . . . . A 30 ALA HA . 34440 1 184 . 1 . 1 30 30 ALA HB1 H 1 1.659 0.001 . . . . . . A 30 ALA HB1 . 34440 1 185 . 1 . 1 30 30 ALA HB2 H 1 1.659 0.001 . . . . . . A 30 ALA HB2 . 34440 1 186 . 1 . 1 30 30 ALA HB3 H 1 1.659 0.001 . . . . . . A 30 ALA HB3 . 34440 1 187 . 1 . 1 31 31 ILE H H 1 7.670 0.002 . . . . . . A 31 ILE H . 34440 1 188 . 1 . 1 31 31 ILE HA H 1 4.094 0.002 . . . . . . A 31 ILE HA . 34440 1 189 . 1 . 1 31 31 ILE HB H 1 2.161 0.002 . . . . . . A 31 ILE HB . 34440 1 190 . 1 . 1 31 31 ILE HG12 H 1 1.784 0.002 . . . . . . A 31 ILE HG12 . 34440 1 191 . 1 . 1 31 31 ILE HG13 H 1 1.459 0.003 . . . . . . A 31 ILE HG13 . 34440 1 192 . 1 . 1 31 31 ILE HG21 H 1 1.145 0.002 . . . . . . A 31 ILE HG21 . 34440 1 193 . 1 . 1 31 31 ILE HG22 H 1 1.145 0.002 . . . . . . A 31 ILE HG22 . 34440 1 194 . 1 . 1 31 31 ILE HG23 H 1 1.145 0.002 . . . . . . A 31 ILE HG23 . 34440 1 195 . 1 . 1 31 31 ILE HD11 H 1 1.058 0.005 . . . . . . A 31 ILE HD11 . 34440 1 196 . 1 . 1 31 31 ILE HD12 H 1 1.058 0.005 . . . . . . A 31 ILE HD12 . 34440 1 197 . 1 . 1 31 31 ILE HD13 H 1 1.058 0.005 . . . . . . A 31 ILE HD13 . 34440 1 198 . 1 . 1 32 32 ILE H H 1 7.915 0.002 . . . . . . A 32 ILE H . 34440 1 199 . 1 . 1 32 32 ILE HA H 1 4.004 0.002 . . . . . . A 32 ILE HA . 34440 1 200 . 1 . 1 32 32 ILE HB H 1 2.079 0.003 . . . . . . A 32 ILE HB . 34440 1 201 . 1 . 1 32 32 ILE HG12 H 1 1.825 0.001 . . . . . . A 32 ILE HG12 . 34440 1 202 . 1 . 1 32 32 ILE HG13 H 1 1.414 0.005 . . . . . . A 32 ILE HG13 . 34440 1 203 . 1 . 1 32 32 ILE HG21 H 1 1.098 0.003 . . . . . . A 32 ILE HG21 . 34440 1 204 . 1 . 1 32 32 ILE HG22 H 1 1.098 0.003 . . . . . . A 32 ILE HG22 . 34440 1 205 . 1 . 1 32 32 ILE HG23 H 1 1.098 0.003 . . . . . . A 32 ILE HG23 . 34440 1 206 . 1 . 1 32 32 ILE HD11 H 1 1.036 0.003 . . . . . . A 32 ILE HD11 . 34440 1 207 . 1 . 1 32 32 ILE HD12 H 1 1.036 0.003 . . . . . . A 32 ILE HD12 . 34440 1 208 . 1 . 1 32 32 ILE HD13 H 1 1.036 0.003 . . . . . . A 32 ILE HD13 . 34440 1 209 . 1 . 1 33 33 GLY H H 1 7.992 0.002 . . . . . . A 33 GLY H . 34440 1 210 . 1 . 1 33 33 GLY HA2 H 1 3.970 0.000 . . . . . . A 33 GLY HA2 . 34440 1 211 . 1 . 1 33 33 GLY HA3 H 1 3.970 0.000 . . . . . . A 33 GLY HA3 . 34440 1 212 . 1 . 1 34 34 LEU H H 1 7.994 0.002 . . . . . . A 34 LEU H . 34440 1 213 . 1 . 1 34 34 LEU HA H 1 4.378 0.002 . . . . . . A 34 LEU HA . 34440 1 214 . 1 . 1 34 34 LEU HB2 H 1 2.133 0.008 . . . . . . A 34 LEU HB2 . 34440 1 215 . 1 . 1 34 34 LEU HB3 H 1 2.133 0.008 . . . . . . A 34 LEU HB3 . 34440 1 216 . 1 . 1 34 34 LEU HG H 1 1.955 0.002 . . . . . . A 34 LEU HG . 34440 1 217 . 1 . 1 34 34 LEU HD11 H 1 1.091 0.001 . . . . . . A 34 LEU HD11 . 34440 1 218 . 1 . 1 34 34 LEU HD12 H 1 1.091 0.001 . . . . . . A 34 LEU HD12 . 34440 1 219 . 1 . 1 34 34 LEU HD13 H 1 1.091 0.001 . . . . . . A 34 LEU HD13 . 34440 1 220 . 1 . 1 34 34 LEU HD21 H 1 1.040 0.001 . . . . . . A 34 LEU HD21 . 34440 1 221 . 1 . 1 34 34 LEU HD22 H 1 1.040 0.001 . . . . . . A 34 LEU HD22 . 34440 1 222 . 1 . 1 34 34 LEU HD23 H 1 1.040 0.001 . . . . . . A 34 LEU HD23 . 34440 1 223 . 1 . 1 35 35 MET H H 1 8.325 0.001 . . . . . . A 35 MET H . 34440 1 224 . 1 . 1 35 35 MET HA H 1 4.478 0.002 . . . . . . A 35 MET HA . 34440 1 225 . 1 . 1 35 35 MET HB2 H 1 2.498 0.003 . . . . . . A 35 MET HB2 . 34440 1 226 . 1 . 1 35 35 MET HB3 H 1 2.320 0.005 . . . . . . A 35 MET HB3 . 34440 1 227 . 1 . 1 35 35 MET HG2 H 1 2.900 0.002 . . . . . . A 35 MET HG2 . 34440 1 228 . 1 . 1 35 35 MET HG3 H 1 2.900 0.002 . . . . . . A 35 MET HG3 . 34440 1 229 . 1 . 1 35 35 MET HE1 H 1 2.742 0.003 . . . . . . A 35 MET HE1 . 34440 1 230 . 1 . 1 35 35 MET HE2 H 1 2.742 0.003 . . . . . . A 35 MET HE2 . 34440 1 231 . 1 . 1 35 35 MET HE3 H 1 2.742 0.003 . . . . . . A 35 MET HE3 . 34440 1 232 . 1 . 1 36 36 VAL H H 1 8.654 0.002 . . . . . . A 36 VAL H . 34440 1 233 . 1 . 1 36 36 VAL HA H 1 4.129 0.003 . . . . . . A 36 VAL HA . 34440 1 234 . 1 . 1 36 36 VAL HB H 1 2.374 0.007 . . . . . . A 36 VAL HB . 34440 1 235 . 1 . 1 36 36 VAL HG11 H 1 1.209 0.002 . . . . . . A 36 VAL HG11 . 34440 1 236 . 1 . 1 36 36 VAL HG12 H 1 1.209 0.002 . . . . . . A 36 VAL HG12 . 34440 1 237 . 1 . 1 36 36 VAL HG13 H 1 1.209 0.002 . . . . . . A 36 VAL HG13 . 34440 1 238 . 1 . 1 36 36 VAL HG21 H 1 1.131 0.002 . . . . . . A 36 VAL HG21 . 34440 1 239 . 1 . 1 36 36 VAL HG22 H 1 1.131 0.002 . . . . . . A 36 VAL HG22 . 34440 1 240 . 1 . 1 36 36 VAL HG23 H 1 1.131 0.002 . . . . . . A 36 VAL HG23 . 34440 1 241 . 1 . 1 37 37 GLY H H 1 8.157 0.002 . . . . . . A 37 GLY H . 34440 1 242 . 1 . 1 37 37 GLY HA2 H 1 4.140 0.000 . . . . . . A 37 GLY HA2 . 34440 1 243 . 1 . 1 37 37 GLY HA3 H 1 4.077 0.000 . . . . . . A 37 GLY HA3 . 34440 1 244 . 1 . 1 38 38 GLY H H 1 8.059 0.001 . . . . . . A 38 GLY H . 34440 1 245 . 1 . 1 38 38 GLY HA2 H 1 4.126 0.001 . . . . . . A 38 GLY HA2 . 34440 1 246 . 1 . 1 38 38 GLY HA3 H 1 4.126 0.001 . . . . . . A 38 GLY HA3 . 34440 1 247 . 1 . 1 39 39 VAL H H 1 7.861 0.001 . . . . . . A 39 VAL H . 34440 1 248 . 1 . 1 39 39 VAL HA H 1 4.198 0.002 . . . . . . A 39 VAL HA . 34440 1 249 . 1 . 1 39 39 VAL HB H 1 2.308 0.002 . . . . . . A 39 VAL HB . 34440 1 250 . 1 . 1 39 39 VAL HG11 H 1 1.142 0.003 . . . . . . A 39 VAL HG11 . 34440 1 251 . 1 . 1 39 39 VAL HG12 H 1 1.142 0.003 . . . . . . A 39 VAL HG12 . 34440 1 252 . 1 . 1 39 39 VAL HG13 H 1 1.142 0.003 . . . . . . A 39 VAL HG13 . 34440 1 253 . 1 . 1 39 39 VAL HG21 H 1 1.083 0.029 . . . . . . A 39 VAL HG21 . 34440 1 254 . 1 . 1 39 39 VAL HG22 H 1 1.083 0.029 . . . . . . A 39 VAL HG22 . 34440 1 255 . 1 . 1 39 39 VAL HG23 H 1 1.083 0.029 . . . . . . A 39 VAL HG23 . 34440 1 256 . 1 . 1 40 40 VAL H H 1 7.762 0.002 . . . . . . A 40 VAL H . 34440 1 257 . 1 . 1 40 40 VAL HA H 1 4.206 0.002 . . . . . . A 40 VAL HA . 34440 1 258 . 1 . 1 40 40 VAL HB H 1 2.259 0.002 . . . . . . A 40 VAL HB . 34440 1 259 . 1 . 1 40 40 VAL HG11 H 1 1.134 0.002 . . . . . . A 40 VAL HG11 . 34440 1 260 . 1 . 1 40 40 VAL HG12 H 1 1.134 0.002 . . . . . . A 40 VAL HG12 . 34440 1 261 . 1 . 1 40 40 VAL HG13 H 1 1.134 0.002 . . . . . . A 40 VAL HG13 . 34440 1 262 . 1 . 1 40 40 VAL HG21 H 1 1.093 0.005 . . . . . . A 40 VAL HG21 . 34440 1 263 . 1 . 1 40 40 VAL HG22 H 1 1.093 0.005 . . . . . . A 40 VAL HG22 . 34440 1 264 . 1 . 1 40 40 VAL HG23 H 1 1.093 0.005 . . . . . . A 40 VAL HG23 . 34440 1 265 . 1 . 1 41 41 ILE H H 1 7.750 0.003 . . . . . . A 41 ILE H . 34440 1 266 . 1 . 1 41 41 ILE HA H 1 4.333 0.001 . . . . . . A 41 ILE HA . 34440 1 267 . 1 . 1 41 41 ILE HB H 1 2.094 0.002 . . . . . . A 41 ILE HB . 34440 1 268 . 1 . 1 41 41 ILE HG12 H 1 1.340 0.002 . . . . . . A 41 ILE HG12 . 34440 1 269 . 1 . 1 41 41 ILE HG13 H 1 1.340 0.002 . . . . . . A 41 ILE HG13 . 34440 1 270 . 1 . 1 41 41 ILE HG21 H 1 1.089 0.003 . . . . . . A 41 ILE HG21 . 34440 1 271 . 1 . 1 41 41 ILE HG22 H 1 1.089 0.003 . . . . . . A 41 ILE HG22 . 34440 1 272 . 1 . 1 41 41 ILE HG23 H 1 1.089 0.003 . . . . . . A 41 ILE HG23 . 34440 1 273 . 1 . 1 41 41 ILE HD11 H 1 1.034 0.002 . . . . . . A 41 ILE HD11 . 34440 1 274 . 1 . 1 41 41 ILE HD12 H 1 1.034 0.002 . . . . . . A 41 ILE HD12 . 34440 1 275 . 1 . 1 41 41 ILE HD13 H 1 1.034 0.002 . . . . . . A 41 ILE HD13 . 34440 1 276 . 1 . 1 42 42 ALA H H 1 7.679 0.001 . . . . . . A 42 ALA H . 34440 1 277 . 1 . 1 42 42 ALA HA H 1 4.441 0.001 . . . . . . A 42 ALA HA . 34440 1 278 . 1 . 1 42 42 ALA HB1 H 1 1.582 0.000 . . . . . . A 42 ALA HB1 . 34440 1 279 . 1 . 1 42 42 ALA HB2 H 1 1.582 0.000 . . . . . . A 42 ALA HB2 . 34440 1 280 . 1 . 1 42 42 ALA HB3 H 1 1.582 0.000 . . . . . . A 42 ALA HB3 . 34440 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 34440 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 1 4.131 8.655 1 U 1.68e+05 0 e 0 171 173 2 4.196 7.860 1 U 1.6e+05 0 e 0 181 183 3 4.335 7.747 1 U 1.3e+05 0 e 0 191 193 4 4.005 7.914 1 U 2.42e+05 0 e 0 150 154 5 3.803 7.876 1 U 1.23e+05 0 e 0 86 88 6 3.891 8.337 1 U 2.06e+05 0 e 0 110 113 7 3.938 8.459 1 U 1.85e+05 0 e 0 51 53 8 4.028 8.396 1 U 5.47e+05 0 e 0 137 136 9 4.958 8.161 1 U 2.11e+05 0 e 0 122 127 10 4.092 8.313 1 U 7.12e+05 0 e 0 37 36 11 4.096 7.670 1 U 1.42e+05 0 e 0 141 145 12 4.334 8.432 1 U 7.1e+04 0 e 0 4 5 13 4.440 7.679 1 U 8.36e+04 0 e 0 197 198 14 4.671 8.416 1 U 6.53e+05 0 e 0 23 28 15 4.957 7.458 1 U 5.19e+05 0 e 0 122 125 16 6.671 7.458 1 U 8.57e+05 0 e 0 125 126 17 3.111 8.161 1 U 1.11e+05 0 e 0 123 127 18 3.019 8.163 1 U 1.92e+05 0 e 0 124 127 19 3.114 7.458 1 U 1.16e+05 0 e 0 123 125 20 3.021 7.460 1 U 1.37e+05 0 e 0 124 126 21 3.108 6.669 1 U 1.23e+06 0 e 0 123 126 22 3.025 6.667 1 U 1.36e+05 0 e 0 124 126 23 4.961 3.112 1 U 3.12e+05 0 e 0 122 123 24 4.961 3.025 1 U 2.76e+05 0 e 0 122 124 25 3.110 3.027 1 U 3.18e+06 0 e 0 123 124 26 4.203 7.760 1 U 5.28e+05 0 e 0 186 188 27 4.422 8.234 1 U 1.87e+05 0 e 0 38 39 28 4.479 8.325 1 U 2.31e+05 0 e 0 165 168 29 4.702 8.330 1 U 3.2e+06 0 e 0 107 108 30 4.204 8.143 1 U 3.28e+05 0 e 0 15 21 31 4.310 8.281 1 U 1.04e+04 0 e 0 128 133 32 4.311 8.605 1 U 7.2e+04 0 e 0 43 48 33 4.382 7.833 1 U 1.42e+05 0 e 0 138 139 34 4.114 8.918 1 U 1.7e+05 0 e 0 98 99 35 4.606 8.020 1 U 1.45e+05 0 e 0 11 12 36 1.581 7.680 1 U 1.04e+05 0 e 0 199 198 37 4.332 7.681 1 U 1.34e+05 0 e 0 191 198 38 4.442 1.582 1 U 1.65e+05 0 e 0 197 199 39 7.756 7.681 1 U 3.22e+05 0 e 0 193 198 40 4.025 7.835 1 U 1.74e+05 0 e 0 137 139 41 8.397 7.835 1 U 9.57e+04 0 e 0 136 139 42 4.312 7.835 1 U 1.32e+06 0 e 0 128 139 43 8.407 8.287 1 U 5.91e+05 0 e 0 133 136 44 4.959 8.281 1 U 2.01e+05 0 e 0 122 133 45 4.337 1.573 1 U 4.52e+05 0 e 0 4 6 46 4.410 7.750 1 U 2.13e+05 0 e 0 81 82 47 4.412 7.875 1 U 4.66e+05 0 e 0 81 88 48 4.481 8.653 1 U 9.33e+04 0 e 0 165 173 49 8.323 8.657 1 U 1.14e+05 0 e 0 168 173 50 1.657 7.835 1 U 3.36e+05 0 e 0 140 139 51 4.283 8.523 1 U 2.25e+05 0 e 0 7 8 52 1.570 8.432 1 U 2.61e+05 0 e 0 6 5 53 4.932 8.433 1 U 2.11e+05 0 e 0 1 5 54 2.549 8.522 1 U 9.99e+04 0 e 0 9 8 55 2.246 8.521 1 U 3.38e+05 0 e 0 10 8 56 4.419 8.065 1 U 3.2e+05 0 e 0 56 59 57 4.421 8.518 1 U 1.4e+05 0 e 0 32 35 58 4.486 8.519 1 U 2.21e+04 0 e 0 94 95 59 4.545 8.160 1 U 1.86e+05 0 e 0 90 91 60 4.251 8.069 1 U 1.66e+05 0 e 0 74 77 61 4.307 8.554 1 U 1.22e+05 0 e 0 101 106 62 3.970 7.989 1 U 2.82e+05 0 e 0 158 157 63 3.398 8.067 1 U 3.38e+05 0 e 0 60 59 64 3.307 8.234 1 U 3.5e+05 0 e 0 40 39 65 4.418 3.303 1 U 6.48e+05 0 e 0 38 40 66 3.480 8.519 1 U 3.3e+05 0 e 0 96 95 67 3.391 8.164 1 U 2.99e+05 0 e 0 92 91 68 3.343 8.021 1 U 3.86e+05 0 e 0 13 12 69 4.545 3.392 1 U 4.66e+05 0 e 0 90 92 70 4.608 3.337 1 U 4.86e+05 0 e 0 11 13 71 4.484 3.476 1 U 4.93e+05 0 e 0 94 96 72 4.419 3.396 1 U 4.32e+05 0 e 0 56 60 73 4.110 1.703 1 U 6.53e+05 0 e 0 98 100 74 2.375 8.654 1 U 2.1e+05 0 e 0 172 173 75 1.209 8.653 1 U 1.94e+05 0 e 0 174 173 76 1.129 8.653 1 U 9.47e+04 0 e 0 175 173 77 2.379 1.211 1 U 5.8e+05 0 e 0 172 174 78 2.379 1.131 1 U 2.65e+05 0 e 0 172 175 79 4.123 2.374 1 U 3.81e+05 0 e 0 171 172 80 4.129 1.210 1 U 2.6e+05 0 e 0 171 174 81 4.131 1.134 1 U 2.92e+05 0 e 0 171 175 82 4.127 8.058 1 U 2.96e+05 0 e 0 180 179 83 4.198 2.308 1 U 7.96e+04 0 e 0 181 182 84 4.201 1.139 1 U 3.42e+05 0 e 0 181 184 85 4.198 1.103 1 U 2.75e+05 0 e 0 181 185 86 2.312 1.141 1 U 1.63e+06 0 e 0 182 184 87 2.309 1.095 1 U -4.2e+04 0 e 0 182 185 88 2.306 7.860 1 U 2.01e+05 0 e 0 182 183 89 1.146 7.860 1 U 1.73e+05 0 e 0 184 183 90 1.100 7.863 1 U 8.85e+04 0 e 0 185 183 91 4.125 7.860 1 U 1.46e+05 0 e 0 180 183 92 4.832 8.684 1 U 1.17e+06 0 e 0 29 30 93 3.494 8.418 1 U 2.72e+05 0 e 0 24 28 94 3.445 8.416 1 U 2.55e+05 0 e 0 25 28 95 4.673 3.499 1 U 1.38e+05 0 e 0 23 24 96 4.672 3.444 1 U 2.21e+05 0 e 0 23 25 97 2.162 1.143 1 U 4.89e+05 0 e 0 142 149 98 2.550 2.238 1 U 3.7e+07 0 e 0 9 10 99 4.280 2.245 1 U 4.11e+05 0 e 0 7 10 100 4.280 2.547 1 U 1.64e+05 0 e 0 7 9 101 4.279 8.022 1 U 2.72e+05 0 e 0 7 12 102 8.523 8.022 1 U 7.41e+05 0 e 0 8 12 103 4.583 7.991 1 U 1.69e+05 0 e 0 118 121 104 4.562 4.177 1 U 1.25e+06 0 e 0 118 119 105 4.564 4.154 1 U 1.25e+06 0 e 0 118 120 106 4.196 7.991 1 U 1.19e+03 0 e 0 119 121 107 4.156 7.990 1 U -3.06e+06 0 e 0 120 121 108 4.583 8.160 1 U 1.43e+05 0 e 0 118 127 109 4.606 8.143 1 U 6.86e+04 0 e 0 11 21 110 8.023 8.143 1 U 4.32e+05 0 e 0 12 21 111 8.428 8.525 1 U 1.37e+06 0 e 0 5 8 112 4.336 8.525 1 U 1.35e+04 0 e 0 4 8 113 8.697 8.424 1 U 9.44e+05 0 e 0 2 5 114 7.873 8.162 1 U 8.91e+04 0 e 0 88 91 115 3.801 8.160 1 U 4.31e+04 0 e 0 86 91 116 4.545 8.521 1 U 2.65e+06 0 e 0 90 95 117 8.162 8.521 1 U 1.24e+05 0 e 0 91 95 118 4.484 8.922 1 U 4.07e+04 0 e 0 94 99 119 8.521 8.916 1 U 4.49e+05 0 e 0 95 99 120 7.761 7.864 1 U 2.55e+05 0 e 0 82 88 121 4.383 7.669 1 U 2.6e+05 0 e 0 138 145 122 7.988 8.163 1 U 4.32e+05 0 e 0 121 127 123 8.159 8.283 1 U 1.59e+05 0 e 0 127 133 124 4.309 8.397 1 U 2.76e+06 0 e 0 128 136 125 7.834 7.668 1 U 1.23e+05 0 e 0 139 145 126 7.675 7.913 1 U 1.05e+05 0 e 0 145 154 127 4.092 7.916 1 U 2.22e+04 0 e 0 141 154 128 7.914 7.989 1 U 5.37e+05 0 e 0 154 157 129 4.077 8.158 1 U 3.94e+05 0 e 0 177 178 130 4.140 8.157 1 U 3.45e+05 0 e 0 176 178 131 8.655 8.156 1 U 1.07e+05 0 e 0 173 178 132 8.153 8.061 1 U 2.31e+05 0 e 0 178 179 133 8.058 7.863 1 U 1.39e+05 0 e 0 179 183 134 7.859 7.766 1 U 2.97e+05 0 e 0 183 188 135 8.139 8.415 1 U 1.01e+05 0 e 0 21 28 136 8.413 8.691 1 U 1.33e+05 0 e 0 28 30 137 4.205 8.417 1 U 1.54e+05 0 e 0 15 28 138 3.025 8.682 1 U 2.28e+05 0 e 0 3 2 139 4.934 3.027 1 U 4.37e+05 0 e 0 1 3 140 3.027 8.433 1 U 1.49e+05 0 e 0 3 5 141 1.571 8.523 1 U 1.02e+05 0 e 0 6 8 142 3.320 2.035 1 U 2.35e+06 0 e 0 22 16 143 3.318 2.014 1 U 1.41e+05 0 e 0 22 17 144 3.320 1.841 1 U 2.87e+03 0 e 0 22 19 145 4.210 3.323 1 U 1.17e+05 0 e 0 15 22 146 4.205 2.034 1 U 4.75e+05 0 e 0 15 16 147 4.205 1.842 1 U -3.89e+05 0 e 0 15 19 148 3.321 8.140 1 U 3.88e+05 0 e 0 22 21 149 2.018 8.141 1 U 6.49e+04 0 e 0 16 21 150 2.040 8.141 1 U 3.37e+05 0 e 0 17 21 151 1.837 8.142 1 U 1.68e+05 0 e 0 19 21 152 4.206 1.761 1 U 9.28e+06 0 e 0 15 20 153 3.320 1.761 1 U 9.52e+06 0 e 0 22 20 154 2.017 1.842 1 U 2.78e+07 0 e 0 17 19 155 2.038 1.840 1 U 2.78e+07 0 e 0 16 19 156 2.038 1.760 1 U 2.78e+07 0 e 0 16 20 157 2.017 1.761 1 U 2.78e+07 0 e 0 17 20 158 1.837 1.762 1 U 2.78e+07 0 e 0 19 20 159 1.757 8.142 1 U 7.53e+04 0 e 0 20 21 160 3.320 7.432 1 U 7.34e+04 0 e 0 22 18 161 2.040 7.434 1 U 1.1e+06 0 e 0 16 18 162 2.019 7.433 1 U -364 0 e 0 17 18 163 1.839 7.435 1 U 1.7e+05 0 e 0 19 18 164 1.754 7.433 1 U 1.16e+03 0 e 0 20 18 165 2.020 8.414 1 U 3.96e+03 0 e 0 17 28 166 2.037 8.416 1 U 1.63e+05 0 e 0 16 28 167 4.830 3.033 1 U 4.71e+05 0 e 0 29 31 168 3.033 8.684 1 U 2.28e+05 0 e 0 31 30 169 3.442 8.682 1 U 6.94e+04 0 e 0 25 30 170 3.502 8.684 1 U 1.35e+05 0 e 0 24 30 171 2.096 7.749 1 U 2.43e+05 0 e 0 192 193 172 1.340 7.752 1 U 1.14e+05 0 e 0 195 193 173 1.032 7.747 1 U 5.17e+04 0 e 0 194 193 174 1.088 7.748 1 U 1.84e+05 0 e 0 196 193 175 4.334 2.093 1 U 2.06e+05 0 e 0 191 192 176 4.334 1.092 1 U 1.29e+05 0 e 0 191 196 177 4.332 1.035 1 U -4.09e+05 0 e 0 191 194 178 2.093 1.092 1 U -3.14e+04 0 e 0 192 196 179 2.090 1.035 1 U 1.33e+05 0 e 0 192 194 180 1.342 1.090 1 U 6.41e+06 0 e 0 195 196 181 1.338 1.035 1 U 6.41e+06 0 e 0 195 194 182 4.205 2.257 1 U 8e+05 0 e 0 186 187 183 4.208 1.135 1 U -320 0 e 0 186 189 184 4.209 1.100 1 U 6.18e+04 0 e 0 186 190 185 2.259 1.136 1 U 9.03e+04 0 e 0 187 189 186 2.260 1.092 1 U 1.2e+05 0 e 0 187 190 187 2.261 7.761 1 U 1.93e+05 0 e 0 187 188 188 1.087 7.762 1 U 1.78e+05 0 e 0 190 188 189 1.131 7.760 1 U 2.41e+05 0 e 0 189 188 190 2.310 7.765 1 U 7.94e+04 0 e 0 182 188 191 2.378 8.156 1 U 1.82e+05 0 e 0 172 178 192 1.130 8.157 1 U 9.2e+04 0 e 0 175 178 193 1.210 8.159 1 U 6.01e+04 0 e 0 174 178 194 2.903 8.325 1 U 9.25e+04 0 e 0 170 168 195 2.743 8.325 1 U 1.69e+05 0 e 0 169 168 196 2.317 8.325 1 U 1.6e+05 0 e 0 167 168 197 2.499 8.324 1 U 1.97e+05 0 e 0 166 168 198 4.476 2.898 1 U 7.05e+04 0 e 0 165 170 199 4.477 2.746 1 U 1.36e+05 0 e 0 165 169 200 4.475 2.491 1 U 1.59e+05 0 e 0 165 166 201 4.478 2.327 1 U 2.97e+05 0 e 0 165 167 202 2.898 2.745 1 U 7.13e+05 0 e 0 170 169 203 2.900 2.499 1 U 9.45e+04 0 e 0 170 166 204 2.899 2.319 1 U 1.08e+05 0 e 0 170 167 205 2.737 2.502 1 U 3.7e+07 0 e 0 169 166 206 2.739 2.318 1 U 3.7e+07 0 e 0 169 167 207 2.500 2.322 1 U 3.7e+07 0 e 0 166 167 208 2.949 8.331 1 U 4.94e+05 0 e 0 109 108 209 4.702 2.951 1 U 4.56e+05 0 e 0 107 109 210 3.028 8.517 1 U 1.57e+05 0 e 0 31 35 211 2.252 8.460 1 U 2.52e+05 0 e 0 52 53 212 1.210 8.461 1 U 1.69e+05 0 e 0 54 53 213 1.043 8.460 1 U 5.66e+04 0 e 0 55 53 214 1.208 1.044 1 U 6.41e+06 0 e 0 54 55 215 2.254 1.040 1 U 6.72e+04 0 e 0 52 55 216 2.253 1.211 1 U 4.45e+05 0 e 0 52 54 217 3.935 2.242 1 U 1.48e+05 0 e 0 51 52 218 3.938 1.209 1 U 3.44e+05 0 e 0 51 54 219 3.939 1.041 1 U 2.33e+05 0 e 0 51 55 220 2.702 8.604 1 U 1.26e+05 0 e 0 49 48 221 2.417 8.607 1 U 1.68e+05 0 e 0 46 48 222 2.394 8.604 1 U 7.02e+04 0 e 0 47 48 223 4.311 2.707 1 U 1.86e+05 0 e 0 43 50 224 4.312 2.413 1 U -99.8 0 e 0 43 44 225 4.311 2.392 1 U 4.81e+05 0 e 0 43 45 226 2.701 2.412 1 U 3.7e+07 0 e 0 49 46 227 2.700 2.393 1 U 3.7e+07 0 e 0 49 47 228 8.612 8.460 1 U 9.86e+04 0 e 0 48 53 229 4.828 3.304 1 U 1.28e+05 0 e 0 29 40 230 4.931 3.340 1 U 5.42e+04 0 e 0 1 13 231 2.196 7.876 1 U 2.06e+05 0 e 0 87 88 232 1.033 7.878 1 U 2.28e+05 0 e 0 89 88 233 3.805 2.197 1 U 3.78e+05 0 e 0 86 87 234 3.804 1.033 1 U 8.34e+05 0 e 0 86 89 235 2.195 1.034 1 U 6.75e+05 0 e 0 87 89 236 2.196 8.162 1 U 1.54e+05 0 e 0 87 91 237 4.102 8.417 1 U 4.81e+05 0 e 0 67 72 238 1.905 7.751 1 U 4.05e+05 0 e 0 83 82 239 1.083 7.746 1 U -4.27e+05 0 e 0 84 82 240 1.045 7.748 1 U 7.29e+04 0 e 0 85 82 241 1.909 1.086 1 U 1.27e+07 0 e 0 83 84 242 1.909 1.044 1 U 5.48e+05 0 e 0 83 85 243 4.411 1.904 1 U 4.61e+05 0 e 0 81 83 244 4.411 1.085 1 U 3.43e+05 0 e 0 81 84 245 4.408 1.042 1 U 4.58e+05 0 e 0 81 85 246 4.249 2.120 1 U 1.63e+05 0 e 0 74 75 247 4.250 2.080 1 U 3.26e+05 0 e 0 74 76 248 4.250 1.833 1 U -1.42e+05 0 e 0 74 78 249 4.248 1.657 1 U 3.8e+05 0 e 0 74 80 250 3.093 2.114 1 U 1.1e+04 0 e 0 79 75 251 3.086 2.070 1 U 8.98e+04 0 e 0 79 76 252 3.091 1.840 1 U 2.23e+06 0 e 0 79 78 253 3.089 1.664 1 U -428 0 e 0 79 80 254 2.114 1.833 1 U 2.78e+07 0 e 0 75 78 255 2.115 1.658 1 U 2.78e+07 0 e 0 75 80 256 2.081 1.833 1 U 2.78e+07 0 e 0 76 78 257 2.084 1.657 1 U 2.78e+07 0 e 0 76 80 258 2.117 8.067 1 U 3.04e+05 0 e 0 75 77 259 2.085 8.067 1 U 1.71e+05 0 e 0 76 77 260 1.825 8.066 1 U 2.21e+05 0 e 0 78 77 261 1.663 8.068 1 U 9e+04 0 e 0 80 77 262 8.420 8.065 1 U 1.01e+05 0 e 0 72 77 263 8.065 7.749 1 U 1.03e+05 0 e 0 77 82 264 2.500 8.423 1 U 1.39e+05 0 e 0 73 72 265 2.374 8.422 1 U 2.48e+05 0 e 0 68 72 266 2.316 8.419 1 U 1.17e+05 0 e 0 69 72 267 2.316 8.067 1 U 5.35e+05 0 e 0 69 77 268 2.376 8.066 1 U 1.52e+04 0 e 0 68 77 269 2.500 8.066 1 U 5.67e+04 0 e 0 73 77 270 4.103 8.066 1 U 1.16e+07 0 e 0 67 77 271 4.101 2.504 1 U 2.71e+05 0 e 0 67 73 272 4.104 2.374 1 U 9.93e+04 0 e 0 67 68 273 4.103 2.316 1 U 1.15e+05 0 e 0 67 69 274 2.499 2.376 1 U 3.7e+07 0 e 0 73 68 275 2.502 2.311 1 U 3.7e+07 0 e 0 73 69 276 2.373 2.315 1 U 3.7e+07 0 e 0 68 69 277 4.101 1.035 1 U 2.76e+05 0 e 0 67 89 278 4.105 2.197 1 U 1.94e+05 0 e 0 67 87 279 4.409 3.478 1 U 1.5e+03 0 e 0 61 62 280 3.471 3.247 1 U 6.03e+05 0 e 0 62 63 281 8.523 8.424 1 U 8.11e+05 0 e 0 66 72 282 4.407 8.528 1 U 8.19e+04 0 e 0 61 66 283 4.412 8.419 1 U 1.73e+05 0 e 0 61 72 284 8.063 8.528 1 U 1.21e+06 0 e 0 59 66 285 1.209 8.063 1 U 7.59e+04 0 e 0 54 59 286 1.041 8.061 1 U 1.44e+05 0 e 0 55 59 287 4.248 3.394 1 U 2.51e+05 0 e 0 74 92 288 4.419 8.610 1 U 1.07e+05 0 e 0 38 48 289 4.424 2.393 1 U 2.16e+05 0 e 0 32 45 290 4.420 2.414 1 U 3.54e+04 0 e 0 32 44 291 1.704 8.920 1 U 2.89e+05 0 e 0 100 99 292 8.916 8.555 1 U 5.24e+05 0 e 0 99 106 293 4.114 8.554 1 U 1.09e+05 0 e 0 98 106 294 1.704 8.554 1 U 1.82e+05 0 e 0 100 106 295 4.309 2.769 1 U 8.04e+04 0 e 0 101 104 296 4.305 2.663 1 U 1.61e+05 0 e 0 101 105 297 4.308 2.352 1 U 4.89e+05 0 e 0 101 102 298 4.306 2.303 1 U 2.9e+05 0 e 0 101 103 299 2.778 2.656 1 U 1.81e+06 0 e 0 104 105 300 2.778 2.354 1 U 3.7e+07 0 e 0 104 102 301 2.779 2.304 1 U 3.7e+07 0 e 0 104 103 302 2.659 2.351 1 U 3.7e+07 0 e 0 105 102 303 2.659 2.301 1 U 3.7e+07 0 e 0 105 103 304 2.370 2.299 1 U 3.7e+07 0 e 0 102 103 305 2.779 8.552 1 U 2.37e+05 0 e 0 104 106 306 2.658 8.554 1 U 1.78e+05 0 e 0 105 106 307 2.356 8.554 1 U 5.4e+05 0 e 0 102 106 308 2.305 8.554 1 U 1.53e+05 0 e 0 103 106 309 8.547 8.326 1 U 9.78e+04 0 e 0 106 108 310 4.546 2.352 1 U 1.09e+05 0 e 0 90 102 311 4.544 2.304 1 U 6.58e+04 0 e 0 90 103 312 4.486 2.950 1 U 1.67e+05 0 e 0 94 109 313 4.412 3.254 1 U 2e+05 0 e 0 61 63 314 4.409 3.461 1 U 7.34e+05 0 e 0 81 96 315 4.312 3.256 1 U 1.23e+05 0 e 0 43 63 316 4.314 3.478 1 U 5.48e+04 0 e 0 43 62 317 4.283 3.496 1 U 9.84e+04 0 e 0 7 24 318 4.281 3.444 1 U 7.82e+04 0 e 0 7 25 319 4.604 3.030 1 U 1.22e+05 0 e 0 11 31 320 4.424 8.313 1 U 1.28e+05 0 e 0 32 36 321 8.516 8.315 1 U 1.79e+05 0 e 0 35 36 322 4.090 8.233 1 U 4.62e+05 0 e 0 37 39 323 8.309 8.231 1 U 1.04e+06 0 e 0 36 39 324 8.235 8.606 1 U 5.92e+04 0 e 0 39 48 325 3.939 8.063 1 U 8.54e+04 0 e 0 51 59 326 4.382 1.661 1 U 5.63e+05 0 e 0 138 140 327 4.094 2.240 1 U 8.3e+05 0 e 0 37 52 328 4.414 2.119 1 U 4.65e+05 0 e 0 56 75 329 4.414 2.081 1 U 9.11e+04 0 e 0 56 76 330 2.099 8.280 1 U 1.3e+05 0 e 0 129 133 331 2.057 8.279 1 U 2.98e+05 0 e 0 130 133 332 1.708 8.280 1 U 3.06e+05 0 e 0 131 133 333 1.663 8.279 1 U 1.71e+04 0 e 0 132 133 334 4.307 2.103 1 U 1.96e+05 0 e 0 128 129 335 4.308 2.054 1 U 1.66e+05 0 e 0 128 130 336 4.208 2.016 1 U 9.16e+03 0 e 0 15 17 337 4.308 1.878 1 U -1.18e+05 0 e 0 128 134 338 4.309 1.702 1 U -7.1e+06 0 e 0 128 131 339 4.309 1.668 1 U -7.71e+04 0 e 0 128 132 340 3.181 2.102 1 U 4.01e+05 0 e 0 135 129 341 3.179 2.056 1 U 2.72e+05 0 e 0 135 130 342 3.179 1.876 1 U 1.94e+06 0 e 0 135 134 343 3.181 1.705 1 U 4.63e+07 0 e 0 135 131 344 3.182 1.667 1 U -1.05e+07 0 e 0 135 132 345 2.101 1.877 1 U 2.78e+07 0 e 0 129 134 346 2.101 1.667 1 U 2.78e+07 0 e 0 129 132 347 2.058 1.877 1 U 2.78e+07 0 e 0 130 134 348 2.057 1.668 1 U 2.78e+07 0 e 0 130 132 349 3.022 8.279 1 U 6.65e+04 0 e 0 124 133 350 3.118 8.282 1 U 5.3e+04 0 e 0 123 133 351 3.246 8.538 1 U 1.9e+05 0 e 0 63 66 352 3.473 8.536 1 U 3.16e+05 0 e 0 62 66 353 3.392 8.523 1 U 2.78e+05 0 e 0 92 95 354 3.303 8.610 1 U 1.39e+05 0 e 0 40 48 355 3.246 8.420 1 U 6.58e+04 0 e 0 63 72 356 2.500 8.655 1 U 1.1e+05 0 e 0 166 173 357 2.313 8.650 1 U 4.43e+04 0 e 0 167 173 358 2.416 8.459 1 U 2.76e+03 0 e 0 46 53 359 2.390 8.459 1 U 1.3e+05 0 e 0 45 53 360 8.689 8.516 1 U 2.49e+05 0 e 0 30 35 361 4.019 8.515 1 U 9.47e+04 0 e 0 33 35 362 3.936 8.516 1 U 1.45e+05 0 e 0 34 35 363 2.056 8.339 1 U 3.57e+05 0 e 0 111 113 364 0.896 8.339 1 U 2.93e+05 0 e 0 115 113 365 0.974 8.335 1 U 1.75e+05 0 e 0 114 113 366 0.970 0.899 1 U 2.55e+06 0 e 0 114 115 367 2.056 0.977 1 U 4.3e+05 0 e 0 111 114 368 2.058 0.901 1 U 4.14e+05 0 e 0 111 115 369 3.890 2.059 1 U 1.89e+05 0 e 0 110 111 370 3.892 0.979 1 U 2.79e+05 0 e 0 110 114 371 3.890 0.897 1 U 3.58e+05 0 e 0 110 115 372 4.105 0.977 1 U 5.08e+03 0 e 0 98 114 373 4.115 0.899 1 U 6.76e+04 0 e 0 98 115 374 4.111 2.059 1 U 1.7e+05 0 e 0 98 111 375 4.024 8.330 1 U 7.15e+05 0 e 0 117 116 376 4.026 7.989 1 U -166 0 e 0 117 121 377 8.325 7.994 1 U 2.63e+05 0 e 0 116 121 378 2.097 7.677 1 U 6.17e+04 0 e 0 192 198 379 1.083 7.678 1 U 1.05e+05 0 e 0 196 198 380 2.157 7.672 1 U 2.15e+05 0 e 0 142 145 381 1.787 7.670 1 U 1.21e+05 0 e 0 143 145 382 1.461 7.668 1 U 2.2e+05 0 e 0 144 145 383 1.142 7.670 1 U 1.04e+05 0 e 0 149 145 384 1.065 7.670 1 U 5.14e+03 0 e 0 147 145 385 4.096 2.161 1 U 3.48e+05 0 e 0 141 142 386 4.094 1.783 1 U 9.43e+06 0 e 0 141 143 387 4.096 1.457 1 U 2.13e+05 0 e 0 141 144 388 4.094 1.142 1 U 1.68e+05 0 e 0 141 149 389 4.088 1.057 1 U 1.6e+05 0 e 0 141 147 390 2.159 1.783 1 U 2.78e+07 0 e 0 142 143 391 2.163 1.455 1 U 1.88e+05 0 e 0 142 144 392 2.159 1.059 1 U 9.2e+06 0 e 0 142 147 393 1.787 1.457 1 U 1.51e+06 0 e 0 143 144 394 1.785 1.146 1 U 7e+03 0 e 0 143 149 395 1.785 1.057 1 U 3.85e+05 0 e 0 143 147 396 1.459 1.146 1 U 6.41e+06 0 e 0 144 149 397 1.464 1.061 1 U 6.41e+06 0 e 0 144 147 398 2.080 7.917 1 U 2.82e+05 0 e 0 151 154 399 1.825 7.915 1 U 1.57e+05 0 e 0 152 154 400 1.408 7.915 1 U 1.22e+05 0 e 0 153 154 401 1.098 7.917 1 U 9.25e+04 0 e 0 156 154 402 1.030 7.915 1 U 1.32e+05 0 e 0 155 154 403 4.008 2.080 1 U 3.29e+05 0 e 0 150 151 404 4.005 1.827 1 U 2.1e+05 0 e 0 150 152 405 4.001 1.416 1 U 2.58e+05 0 e 0 150 153 406 4.003 1.102 1 U 2.68e+05 0 e 0 150 156 407 3.999 1.038 1 U 1.71e+05 0 e 0 150 155 408 2.076 1.826 1 U 2.78e+07 0 e 0 151 152 409 2.078 1.416 1 U 9.35e+05 0 e 0 151 153 410 2.080 1.096 1 U 6.82e+05 0 e 0 151 156 411 2.076 1.038 1 U 4.68e+04 0 e 0 151 155 412 1.823 1.422 1 U 1.51e+06 0 e 0 152 153 413 1.827 1.096 1 U 1.26e+05 0 e 0 152 156 414 1.825 1.038 1 U 2.39e+05 0 e 0 152 155 415 1.412 1.094 1 U 6.41e+06 0 e 0 153 156 416 1.408 1.038 1 U 6.41e+06 0 e 0 153 155 417 4.001 7.992 1 U 2.54e+05 0 e 0 150 157 418 4.307 2.165 1 U 3.25e+05 0 e 0 128 142 419 4.378 1.784 1 U 1.31e+07 0 e 0 138 143 420 4.377 2.127 1 U 1.54e+05 0 e 0 159 162 421 4.376 7.995 1 U 2.48e+05 0 e 0 159 161 422 2.140 7.994 1 U 2.3e+05 0 e 0 162 161 423 1.957 7.995 1 U 1.71e+05 0 e 0 160 161 424 1.092 7.993 1 U 9.74e+04 0 e 0 163 161 425 1.041 7.991 1 U 1.26e+05 0 e 0 164 161 426 4.380 1.955 1 U 3.23e+04 0 e 0 159 160 427 4.376 1.093 1 U 1.47e+06 0 e 0 159 163 428 4.377 1.040 1 U 2.42e+05 0 e 0 159 164 429 2.135 1.957 1 U 1.07e+06 0 e 0 162 160 430 2.136 1.090 1 U -1.04e+05 0 e 0 162 163 431 2.136 1.041 1 U -9.12e+05 0 e 0 162 164 432 1.954 1.090 1 U -9.22e+05 0 e 0 160 163 433 1.955 1.039 1 U 4.67e+04 0 e 0 160 164 434 4.830 8.513 1 U 1.78e+05 0 e 0 29 35 435 4.381 8.325 1 U 6.52e+04 0 e 0 159 168 436 4.304 8.329 1 U 6.03e+06 0 e 0 101 108 437 4.094 7.994 1 U 1.51e+07 0 e 0 141 157 438 3.891 7.993 1 U 2.71e+04 0 e 0 110 121 439 3.889 8.324 1 U 4.8e+05 0 e 0 110 116 440 3.887 8.161 1 U 7.11e+04 0 e 0 110 127 441 4.280 8.415 1 U -6.47e+05 0 e 0 7 28 442 4.248 7.749 1 U 5.96e+04 0 e 0 74 82 443 4.699 7.992 1 U 1.08e+05 0 e 0 107 121 444 4.669 8.690 1 U 7.3e+05 0 e 0 23 30 445 4.310 8.459 1 U -2.52e+04 0 e 0 43 53 446 4.407 8.298 1 U 1e+05 0 e 0 61 64 447 4.410 7.306 1 U 1.58e+05 0 e 0 61 65 448 7.306 8.297 1 U 2.1e+04 0 e 0 65 64 449 3.473 7.306 1 U 1.27e+05 0 e 0 62 65 450 3.244 7.308 1 U 8.57e+04 0 e 0 63 65 451 4.670 8.571 1 U 2.69e+05 0 e 0 23 26 452 4.672 7.413 1 U 1.61e+06 0 e 0 23 27 453 3.446 7.417 1 U 1.65e+05 0 e 0 25 27 454 3.498 7.417 1 U 1.62e+05 0 e 0 24 27 455 7.414 8.573 1 U 2.96e+04 0 e 0 27 26 456 4.422 8.505 1 U 4.09e+03 0 e 0 56 57 457 4.422 7.386 1 U 1.92e+05 0 e 0 56 58 458 3.399 7.386 1 U 1.3e+05 0 e 0 60 58 459 7.387 8.504 1 U 2.18e+04 0 e 0 58 57 460 4.420 7.236 1 U 2.71e+05 0 e 0 38 41 461 4.419 6.895 1 U 7.81e+04 0 e 0 38 42 462 3.305 7.236 1 U 8.19e+05 0 e 0 40 41 463 3.308 6.893 1 U 1.53e+05 0 e 0 40 42 464 7.237 8.232 1 U 5.68e+04 0 e 0 41 39 465 7.239 6.889 1 U 1.12e+06 0 e 0 41 42 466 4.606 7.372 1 U 1.02e+05 0 e 0 11 14 467 3.343 7.372 1 U 3.99e+05 0 e 0 13 14 468 7.371 8.018 1 U 5.84e+04 0 e 0 14 12 469 4.545 7.345 1 U 2.75e+05 0 e 0 90 93 470 7.338 8.160 1 U 9.53e+04 0 e 0 93 91 471 3.390 7.347 1 U 2.74e+05 0 e 0 92 93 472 4.485 7.427 1 U 3.51e+05 0 e 0 94 97 473 7.424 8.521 1 U 6.29e+04 0 e 0 97 95 474 3.484 7.427 1 U 2.69e+05 0 e 0 96 97 475 4.204 7.370 1 U 2.97e+05 0 e 0 15 14 476 3.321 7.368 1 U 2.82e+04 0 e 0 22 14 477 2.233 7.370 1 U 7.48e+04 0 e 0 10 14 478 4.102 7.382 1 U 7.79e+04 0 e 0 67 58 479 1.090 7.384 1 U 3.31e+04 0 e 0 84 58 480 1.045 7.382 1 U 9.14e+04 0 e 0 85 58 481 4.111 7.423 1 U 1.64e+05 0 e 0 98 97 482 4.544 7.434 1 U 1.11e+05 0 e 0 90 97 483 4.406 7.427 1 U 1.77e+05 0 e 0 81 97 484 3.389 7.429 1 U 4.88e+06 0 e 0 92 97 485 2.947 7.430 1 U 1.23e+05 0 e 0 109 97 486 1.705 7.427 1 U 5.26e+05 0 e 0 100 97 487 1.909 7.427 1 U 4.83e+04 0 e 0 83 97 488 1.903 7.875 1 U 1.53e+05 0 e 0 83 88 489 0.896 7.427 1 U 3.38e+05 0 e 0 112 97 490 0.976 7.427 1 U 2.93e+05 0 e 0 114 97 491 3.475 8.915 1 U 2.08e+05 0 e 0 96 99 492 3.801 8.919 1 U 5e+04 0 e 0 86 99 493 1.036 8.917 1 U 3.06e+04 0 e 0 89 99 494 8.918 7.427 1 U 9.18e+04 0 e 0 99 97 495 4.315 7.234 1 U 1.54e+05 0 e 0 43 41 496 4.831 7.234 1 U 9.83e+04 0 e 0 29 41 497 2.706 7.236 1 U 1.07e+05 0 e 0 50 41 498 3.027 7.234 1 U 1.65e+05 0 e 0 31 41 499 4.488 7.339 1 U 799 0 e 0 94 93 500 4.249 7.343 1 U 1.08e+05 0 e 0 74 93 501 1.032 7.343 1 U 1.1e+05 0 e 0 89 93 502 6.890 8.298 1 U 5.08e+04 0 e 0 42 64 503 7.239 8.296 1 U 4.59e+04 0 e 0 41 64 504 7.235 8.612 1 U 6.16e+04 0 e 0 41 48 505 3.475 7.347 1 U -5.46e+03 0 e 0 96 93 506 2.949 7.345 1 U 5.49e+04 0 e 0 109 93 507 2.505 7.343 1 U 7.01e+04 0 e 0 73 93 508 2.505 6.645 1 U 1.14e+05 0 e 0 73 70 509 2.504 6.394 1 U 6.82e+04 0 e 0 73 71 510 1.026 6.396 1 U 4.13e+04 0 e 0 55 71 511 1.030 6.648 1 U 2.41e+05 0 e 0 55 70 512 7.332 6.643 1 U 1.29e+05 0 e 0 93 70 513 6.644 6.394 1 U 8.04e+05 0 e 0 70 71 514 1.086 7.427 1 U 1.34e+05 0 e 0 84 97 515 1.045 7.425 1 U 2.13e+05 0 e 0 85 97 516 7.422 8.917 1 U 4.33e+05 0 e 0 97 99 517 3.030 7.376 1 U 2.19e+04 0 e 0 31 14 518 2.549 8.020 1 U 2.79e+04 0 e 0 9 12 519 4.606 8.686 1 U -5.09e+03 0 e 0 11 30 520 4.831 8.571 1 U 5.47e+04 0 e 0 29 26 521 4.422 8.571 1 U 9.55e+04 0 e 0 32 26 522 4.829 8.232 1 U 5.42e+05 0 e 0 29 39 523 4.334 3.321 1 U 8.03e+04 0 e 0 4 22 524 4.336 2.030 1 U 9.57e+04 0 e 0 4 16 525 4.335 2.006 1 U 2.92e+05 0 e 0 4 17 526 4.282 7.420 1 U 6.38e+04 0 e 0 7 27 527 2.246 8.021 1 U 1.45e+05 0 e 0 10 12 528 3.323 8.522 1 U 3.1e+05 0 e 0 22 8 529 1.032 8.159 1 U 1.8e+05 0 e 0 185 178 530 1.036 8.295 1 U 1.44e+05 0 e 0 55 64 531 1.036 8.324 1 U 6.19e+04 0 e 0 155 168 532 1.096 8.328 1 U 2.21e+05 0 e 0 156 168 533 1.783 8.326 1 U 9.87e+04 0 e 0 143 168 534 1.206 8.322 1 U 1.07e+05 0 e 0 174 168 535 1.040 8.419 1 U 1.33e+05 0 e 0 55 72 536 1.208 8.419 1 U 6.15e+04 0 e 0 54 72 537 1.045 8.501 1 U 2.5e+04 0 e 0 55 57 538 1.206 8.501 1 U 3.88e+04 0 e 0 54 57 539 1.041 8.528 1 U 1.79e+05 0 e 0 55 66 540 1.032 8.557 1 U 1.43e+04 0 e 0 89 106 541 1.144 7.996 1 U 1.07e+05 0 e 0 149 161 542 1.146 7.915 1 U 6.57e+04 0 e 0 149 154 543 1.905 7.307 1 U 6.54e+04 0 e 0 83 65 544 1.084 7.307 1 U 4.46e+04 0 e 0 84 65 545 1.038 7.307 1 U 1.44e+05 0 e 0 85 65 546 4.100 8.505 1 U 2.09e+05 0 e 0 67 57 547 4.424 1.210 1 U 8.74e+04 0 e 0 56 54 548 4.317 8.693 1 U 1e+05 0 e 0 43 30 549 8.466 8.066 1 U 1.32e+05 0 e 0 53 59 550 2.258 8.066 1 U 3.01e+04 0 e 0 52 59 551 4.416 1.818 1 U -3.95e+05 0 e 0 56 78 552 2.256 8.413 1 U 1.24e+05 0 e 0 52 72 553 4.420 8.454 1 U 2.51e+04 0 e 0 38 53 554 4.100 7.878 1 U 3.68e+05 0 e 0 67 88 555 3.803 1.703 1 U 2.43e+07 0 e 0 86 100 556 1.659 7.670 1 U 1.32e+05 0 e 0 140 145 557 1.659 7.750 1 U 1.19e+05 0 e 0 80 82 558 1.660 8.163 1 U 7.16e+05 0 e 0 80 91 559 4.544 8.555 1 U 1.54e+03 0 e 0 90 106 560 4.546 1.024 1 U 1.66e+05 0 e 0 90 89 561 4.486 0.898 1 U 6.51e+04 0 e 0 94 115 562 4.488 1.030 1 U 7.98e+04 0 e 0 94 89 563 2.359 8.324 1 U 8.74e+05 0 e 0 172 168 564 2.140 8.326 1 U 1.93e+05 0 e 0 162 168 565 1.703 8.332 1 U 8.17e+04 0 e 0 100 108 566 4.024 2.054 1 U 3.29e+05 0 e 0 117 111 567 4.023 0.976 1 U 1.98e+05 0 e 0 117 114 568 4.023 0.900 1 U 1.53e+04 0 e 0 117 115 569 2.076 7.992 1 U 2.52e+05 0 e 0 151 157 570 1.787 7.992 1 U 1.93e+05 0 e 0 148 157 571 1.658 7.994 1 U 4.17e+04 0 e 0 140 157 572 4.961 1.661 1 U 9.29e+04 0 e 0 122 140 573 4.309 1.148 1 U 1.1e+04 0 e 0 128 149 574 4.306 1.050 1 U 7.69e+05 0 e 0 128 147 575 2.160 7.914 1 U 1.03e+05 0 e 0 142 154 576 2.085 8.399 1 U 2.18e+05 0 e 0 151 136 577 1.659 8.395 1 U 5e+04 0 e 0 140 136 578 4.028 2.079 1 U 3.29e+05 0 e 0 137 151 579 4.026 1.658 1 U 7.65e+04 0 e 0 137 140 580 4.380 1.142 1 U 1.22e+04 0 e 0 138 146 581 4.095 2.117 1 U -1.06e+05 0 e 0 141 162 582 4.095 1.950 1 U 4.21e+04 0 e 0 141 160 583 4.095 1.659 1 U 5.11e+04 0 e 0 141 140 584 4.096 1.102 1 U 8.06e+06 0 e 0 141 156 585 1.658 7.919 1 U 2.8e+05 0 e 0 140 154 586 4.005 2.495 1 U 9.6e+04 0 e 0 150 166 587 4.003 2.326 1 U 2.65e+05 0 e 0 150 167 588 4.005 1.781 1 U 1.38e+04 0 e 0 150 143 589 4.005 1.210 1 U 1.32e+05 0 e 0 150 174 590 7.994 8.325 1 U 2.27e+05 0 e 0 161 168 591 4.131 2.308 1 U 3.47e+04 0 e 0 171 182 592 4.131 2.256 1 U 1.47e+05 0 e 0 171 187 593 2.305 8.158 1 U 1.49e+05 0 e 0 182 178 594 1.030 7.859 1 U 1.21e+05 0 e 0 194 183 595 4.101 7.746 1 U 1.38e+06 0 e 0 67 82 596 4.307 7.672 1 U 2.67e+04 0 e 0 128 145 597 8.324 8.161 1 U 1.04e+06 0 e 0 168 178 598 2.307 1.035 1 U 1.5e+05 0 e 0 182 194 599 2.498 1.036 1 U 1.49e+05 0 e 0 73 55 600 2.497 1.210 1 U 1.06e+05 0 e 0 73 54 601 2.663 1.028 1 U 2.15e+05 0 e 0 105 89 602 2.774 1.031 1 U 1.79e+05 0 e 0 104 89 603 3.094 1.048 1 U 1.26e+05 0 e 0 79 85 604 2.949 0.898 1 U 8.37e+04 0 e 0 109 115 605 3.389 1.037 1 U 4.34e+06 0 e 0 92 89 ; 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 2 . 6132.234 Hz . . . 4.76 . 2 34440 1 2 . . H 1 H 1 . 6132.234 Hz . . . 4.76 . 1 34440 1 stop_ save_