data_31117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31117 _Entry.Title ; Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: L-Aspartyl Succinimide 40-41 Variant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-17 _Entry.Accession_date 2023-10-17 _Entry.Last_release_date 2023-10-25 _Entry.Original_release_date 2023-10-25 _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 NMR' _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_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 S. Heath S. L. . . 31117 2 A. Guseman A. J. . . 31117 3 A. Gronenborn A. M. . . 31117 4 W. Horne W. S. . . 31117 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 31117 'immunoglobulin binding domain' . 31117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31117 spectral_peak_list 1 31117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 385 31117 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-04-23 . original BMRB . 31117 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UMB 'BMRB Entry Tracking System' 31117 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31117 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effects of Site-Specific Aspartic Acid Dehydration and Isomerization on the Folded Structure and Stability of Protein GB1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 S. Heath S. L. . . 31117 1 2 A. Guseman A. J. . . 31117 1 3 A. Gronenborn A. M. . . 31117 1 4 W. Horne W. S. . . 31117 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31117 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _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 unit_1 1 $entity_1 A A yes . . . . . . 31117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31117 _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 ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; _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 56 _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 6228.809 _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 . MET . 31117 1 2 . GLN . 31117 1 3 . TYR . 31117 1 4 . LYS . 31117 1 5 . LEU . 31117 1 6 . ILE . 31117 1 7 . LEU . 31117 1 8 . ASN . 31117 1 9 . GLY . 31117 1 10 . LYS . 31117 1 11 . THR . 31117 1 12 . LEU . 31117 1 13 . LYS . 31117 1 14 . GLY . 31117 1 15 . GLU . 31117 1 16 . THR . 31117 1 17 . THR . 31117 1 18 . THR . 31117 1 19 . GLU . 31117 1 20 . ALA . 31117 1 21 . VAL . 31117 1 22 . ASP . 31117 1 23 . ALA . 31117 1 24 . ALA . 31117 1 25 . THR . 31117 1 26 . ALA . 31117 1 27 . GLU . 31117 1 28 . LYS . 31117 1 29 . VAL . 31117 1 30 . PHE . 31117 1 31 . LYS . 31117 1 32 . GLN . 31117 1 33 . TYR . 31117 1 34 . ALA . 31117 1 35 . ASN . 31117 1 36 . ASP . 31117 1 37 . ASN . 31117 1 38 . GLY . 31117 1 39 . VAL . 31117 1 40 . ASP . 31117 1 41 . GLY . 31117 1 42 . GLU . 31117 1 43 . TRP . 31117 1 44 . THR . 31117 1 45 . TYR . 31117 1 46 . ASP . 31117 1 47 . ASP . 31117 1 48 . ALA . 31117 1 49 . THR . 31117 1 50 . LYS . 31117 1 51 . THR . 31117 1 52 . PHE . 31117 1 53 . THR . 31117 1 54 . VAL . 31117 1 55 . THR . 31117 1 56 . GLU . 31117 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 . MET 1 1 31117 1 . GLN 2 2 31117 1 . TYR 3 3 31117 1 . LYS 4 4 31117 1 . LEU 5 5 31117 1 . ILE 6 6 31117 1 . LEU 7 7 31117 1 . ASN 8 8 31117 1 . GLY 9 9 31117 1 . LYS 10 10 31117 1 . THR 11 11 31117 1 . LEU 12 12 31117 1 . LYS 13 13 31117 1 . GLY 14 14 31117 1 . GLU 15 15 31117 1 . THR 16 16 31117 1 . THR 17 17 31117 1 . THR 18 18 31117 1 . GLU 19 19 31117 1 . ALA 20 20 31117 1 . VAL 21 21 31117 1 . ASP 22 22 31117 1 . ALA 23 23 31117 1 . ALA 24 24 31117 1 . THR 25 25 31117 1 . ALA 26 26 31117 1 . GLU 27 27 31117 1 . LYS 28 28 31117 1 . VAL 29 29 31117 1 . PHE 30 30 31117 1 . LYS 31 31 31117 1 . GLN 32 32 31117 1 . TYR 33 33 31117 1 . ALA 34 34 31117 1 . ASN 35 35 31117 1 . ASP 36 36 31117 1 . ASN 37 37 31117 1 . GLY 38 38 31117 1 . VAL 39 39 31117 1 . ASP 40 40 31117 1 . GLY 41 41 31117 1 . GLU 42 42 31117 1 . TRP 43 43 31117 1 . THR 44 44 31117 1 . TYR 45 45 31117 1 . ASP 46 46 31117 1 . ASP 47 47 31117 1 . ALA 48 48 31117 1 . THR 49 49 31117 1 . LYS 50 50 31117 1 . THR 51 51 31117 1 . PHE 52 52 31117 1 . THR 53 53 31117 1 . VAL 54 54 31117 1 . THR 55 55 31117 1 . GLU 56 56 31117 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 31117 _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 . 1301 organism . Streptococcus Streptococcus . . Bacteria . Streptococcus . . . . . . . . . . . . . . 31117 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 31117 _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' . . . . . . . . . . . . . . . . 31117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31117 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.07 mM B1 Domain of Streptococcal Protein G, L-Aspartyl Succinimide 40-41 Variant, 20 mM sodium phosphate, 0.1 mM DSS, 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 'B1 Domain of Streptococcal Protein G, L-Aspartyl Succinimide 40-41 Variant' 'natural abundance' . . 1 $entity_1 . . 0.07 . . mM . . . . 31117 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31117 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 31117 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 31117 _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' 41 . mM 31117 1 pH 7 . pH* 31117 1 pressure 1 . atm 31117 1 temperature 298 . K 31117 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31117 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31117 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31117 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31117 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, Markley' . . 31117 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31117 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31117 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31117 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31117 3 'structure calculation' . 31117 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31117 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31117 _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 III' . 700 . . . 31117 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 31117 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31117 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31117 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31117 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 31117 _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 . . . . . 31117 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 31117 _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' . . . 31117 1 2 '2D 1H-1H COSY' . . . 31117 1 3 '2D 1H-1H NOESY' . . . 31117 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 MET HA H 1 4.176 0.002 . 1 . . . . A 1 MET HA . 31117 1 2 . 1 . 1 1 1 MET HB2 H 1 2.218 0.000 . 2 . . . . A 1 MET HB2 . 31117 1 3 . 1 . 1 1 1 MET HB3 H 1 2.104 0.000 . 2 . . . . A 1 MET HB3 . 31117 1 4 . 1 . 1 1 1 MET HG2 H 1 2.438 0.000 . 1 . . . . A 1 MET HG2 . 31117 1 5 . 1 . 1 1 1 MET HG3 H 1 2.438 0.000 . 1 . . . . A 1 MET HG3 . 31117 1 6 . 1 . 1 1 1 MET HE1 H 1 2.132 0.000 . 1 . . . . A 1 MET HE1 . 31117 1 7 . 1 . 1 1 1 MET HE2 H 1 2.132 0.000 . 1 . . . . A 1 MET HE2 . 31117 1 8 . 1 . 1 1 1 MET HE3 H 1 2.132 0.000 . 1 . . . . A 1 MET HE3 . 31117 1 9 . 1 . 1 2 2 GLN H H 1 8.379 0.000 . 1 . . . . A 2 GLN H . 31117 1 10 . 1 . 1 2 2 GLN HA H 1 4.984 0.001 . 1 . . . . A 2 GLN HA . 31117 1 11 . 1 . 1 2 2 GLN HB2 H 1 2.044 0.000 . 2 . . . . A 2 GLN HB2 . 31117 1 12 . 1 . 1 2 2 GLN HB3 H 1 1.999 0.000 . 2 . . . . A 2 GLN HB3 . 31117 1 13 . 1 . 1 2 2 GLN HG2 H 1 2.368 0.000 . 2 . . . . A 2 GLN HG2 . 31117 1 14 . 1 . 1 2 2 GLN HG3 H 1 2.128 0.000 . 2 . . . . A 2 GLN HG3 . 31117 1 15 . 1 . 1 2 2 GLN HE21 H 1 6.923 0.000 . 2 . . . . A 2 GLN HE21 . 31117 1 16 . 1 . 1 2 2 GLN HE22 H 1 7.855 0.000 . 2 . . . . A 2 GLN HE22 . 31117 1 17 . 1 . 1 3 3 TYR H H 1 9.124 0.002 . 1 . . . . A 3 TYR H . 31117 1 18 . 1 . 1 3 3 TYR HA H 1 5.370 0.001 . 1 . . . . A 3 TYR HA . 31117 1 19 . 1 . 1 3 3 TYR HB2 H 1 3.391 0.000 . 2 . . . . A 3 TYR HB2 . 31117 1 20 . 1 . 1 3 3 TYR HB3 H 1 2.758 0.001 . 2 . . . . A 3 TYR HB3 . 31117 1 21 . 1 . 1 3 3 TYR HD1 H 1 7.081 0.000 . 1 . . . . A 3 TYR HD1 . 31117 1 22 . 1 . 1 3 3 TYR HD2 H 1 7.081 0.000 . 1 . . . . A 3 TYR HD2 . 31117 1 23 . 1 . 1 3 3 TYR HE1 H 1 6.780 0.000 . 1 . . . . A 3 TYR HE1 . 31117 1 24 . 1 . 1 3 3 TYR HE2 H 1 6.780 0.000 . 1 . . . . A 3 TYR HE2 . 31117 1 25 . 1 . 1 4 4 LYS H H 1 9.089 0.001 . 1 . . . . A 4 LYS H . 31117 1 26 . 1 . 1 4 4 LYS HA H 1 5.218 0.000 . 1 . . . . A 4 LYS HA . 31117 1 27 . 1 . 1 4 4 LYS HB2 H 1 2.044 0.002 . 2 . . . . A 4 LYS HB2 . 31117 1 28 . 1 . 1 4 4 LYS HB3 H 1 1.901 0.002 . 2 . . . . A 4 LYS HB3 . 31117 1 29 . 1 . 1 4 4 LYS HG2 H 1 1.478 0.001 . 2 . . . . A 4 LYS HG2 . 31117 1 30 . 1 . 1 4 4 LYS HG3 H 1 1.357 0.005 . 2 . . . . A 4 LYS HG3 . 31117 1 31 . 1 . 1 4 4 LYS HD2 H 1 1.629 0.000 . 1 . . . . A 4 LYS HD2 . 31117 1 32 . 1 . 1 4 4 LYS HD3 H 1 1.629 0.000 . 1 . . . . A 4 LYS HD3 . 31117 1 33 . 1 . 1 4 4 LYS HE2 H 1 2.856 0.000 . 2 . . . . A 4 LYS HE2 . 31117 1 34 . 1 . 1 4 4 LYS HE3 H 1 2.783 0.002 . 2 . . . . A 4 LYS HE3 . 31117 1 35 . 1 . 1 5 5 LEU H H 1 8.655 0.000 . 1 . . . . A 5 LEU H . 31117 1 36 . 1 . 1 5 5 LEU HA H 1 4.946 0.002 . 1 . . . . A 5 LEU HA . 31117 1 37 . 1 . 1 5 5 LEU HB2 H 1 0.808 0.000 . 2 . . . . A 5 LEU HB2 . 31117 1 38 . 1 . 1 5 5 LEU HB3 H 1 -1.137 0.001 . 2 . . . . A 5 LEU HB3 . 31117 1 39 . 1 . 1 5 5 LEU HG H 1 0.858 0.001 . 1 . . . . A 5 LEU HG . 31117 1 40 . 1 . 1 5 5 LEU HD11 H 1 0.490 0.001 . 2 . . . . A 5 LEU HD11 . 31117 1 41 . 1 . 1 5 5 LEU HD12 H 1 0.490 0.001 . 2 . . . . A 5 LEU HD12 . 31117 1 42 . 1 . 1 5 5 LEU HD13 H 1 0.490 0.001 . 2 . . . . A 5 LEU HD13 . 31117 1 43 . 1 . 1 5 5 LEU HD21 H 1 0.554 0.000 . 2 . . . . A 5 LEU HD21 . 31117 1 44 . 1 . 1 5 5 LEU HD22 H 1 0.554 0.000 . 2 . . . . A 5 LEU HD22 . 31117 1 45 . 1 . 1 5 5 LEU HD23 H 1 0.554 0.000 . 2 . . . . A 5 LEU HD23 . 31117 1 46 . 1 . 1 6 6 ILE H H 1 9.102 0.002 . 1 . . . . A 6 ILE H . 31117 1 47 . 1 . 1 6 6 ILE HA H 1 4.315 0.001 . 1 . . . . A 6 ILE HA . 31117 1 48 . 1 . 1 6 6 ILE HB H 1 1.970 0.002 . 1 . . . . A 6 ILE HB . 31117 1 49 . 1 . 1 6 6 ILE HG12 H 1 1.420 0.000 . 2 . . . . A 6 ILE HG12 . 31117 1 50 . 1 . 1 6 6 ILE HG13 H 1 1.090 0.005 . 2 . . . . A 6 ILE HG13 . 31117 1 51 . 1 . 1 6 6 ILE HG21 H 1 0.817 0.002 . 1 . . . . A 6 ILE HG21 . 31117 1 52 . 1 . 1 6 6 ILE HG22 H 1 0.817 0.002 . 1 . . . . A 6 ILE HG22 . 31117 1 53 . 1 . 1 6 6 ILE HG23 H 1 0.817 0.002 . 1 . . . . A 6 ILE HG23 . 31117 1 54 . 1 . 1 6 6 ILE HD11 H 1 0.787 0.003 . 1 . . . . A 6 ILE HD11 . 31117 1 55 . 1 . 1 6 6 ILE HD12 H 1 0.787 0.003 . 1 . . . . A 6 ILE HD12 . 31117 1 56 . 1 . 1 6 6 ILE HD13 H 1 0.787 0.003 . 1 . . . . A 6 ILE HD13 . 31117 1 57 . 1 . 1 7 7 LEU H H 1 8.756 0.000 . 1 . . . . A 7 LEU H . 31117 1 58 . 1 . 1 7 7 LEU HA H 1 4.521 0.000 . 1 . . . . A 7 LEU HA . 31117 1 59 . 1 . 1 7 7 LEU HB2 H 1 1.455 0.000 . 2 . . . . A 7 LEU HB2 . 31117 1 60 . 1 . 1 7 7 LEU HB3 H 1 1.374 0.000 . 2 . . . . A 7 LEU HB3 . 31117 1 61 . 1 . 1 7 7 LEU HG H 1 1.309 0.000 . 1 . . . . A 7 LEU HG . 31117 1 62 . 1 . 1 7 7 LEU HD11 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD11 . 31117 1 63 . 1 . 1 7 7 LEU HD12 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD12 . 31117 1 64 . 1 . 1 7 7 LEU HD13 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD13 . 31117 1 65 . 1 . 1 7 7 LEU HD21 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD21 . 31117 1 66 . 1 . 1 7 7 LEU HD22 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD22 . 31117 1 67 . 1 . 1 7 7 LEU HD23 H 1 0.761 0.000 . 1 . . . . A 7 LEU HD23 . 31117 1 68 . 1 . 1 8 8 ASN H H 1 9.080 0.001 . 1 . . . . A 8 ASN H . 31117 1 69 . 1 . 1 8 8 ASN HA H 1 5.283 0.000 . 1 . . . . A 8 ASN HA . 31117 1 70 . 1 . 1 8 8 ASN HB2 H 1 3.029 0.000 . 2 . . . . A 8 ASN HB2 . 31117 1 71 . 1 . 1 8 8 ASN HB3 H 1 2.601 0.001 . 2 . . . . A 8 ASN HB3 . 31117 1 72 . 1 . 1 8 8 ASN HD21 H 1 6.782 0.000 . 2 . . . . A 8 ASN HD21 . 31117 1 73 . 1 . 1 8 8 ASN HD22 H 1 7.233 0.000 . 2 . . . . A 8 ASN HD22 . 31117 1 74 . 1 . 1 9 9 GLY H H 1 7.893 0.001 . 1 . . . . A 9 GLY H . 31117 1 75 . 1 . 1 9 9 GLY HA2 H 1 4.303 0.000 . 2 . . . . A 9 GLY HA2 . 31117 1 76 . 1 . 1 9 9 GLY HA3 H 1 3.951 0.000 . 2 . . . . A 9 GLY HA3 . 31117 1 77 . 1 . 1 10 10 LYS H H 1 9.505 0.000 . 1 . . . . A 10 LYS H . 31117 1 78 . 1 . 1 10 10 LYS HA H 1 4.069 0.001 . 1 . . . . A 10 LYS HA . 31117 1 79 . 1 . 1 10 10 LYS HB2 H 1 1.844 0.000 . 1 . . . . A 10 LYS HB2 . 31117 1 80 . 1 . 1 10 10 LYS HB3 H 1 1.844 0.000 . 1 . . . . A 10 LYS HB3 . 31117 1 81 . 1 . 1 10 10 LYS HG2 H 1 1.490 0.000 . 1 . . . . A 10 LYS HG2 . 31117 1 82 . 1 . 1 10 10 LYS HG3 H 1 1.490 0.000 . 1 . . . . A 10 LYS HG3 . 31117 1 83 . 1 . 1 10 10 LYS HD2 H 1 1.672 0.001 . 1 . . . . A 10 LYS HD2 . 31117 1 84 . 1 . 1 10 10 LYS HD3 H 1 1.672 0.001 . 1 . . . . A 10 LYS HD3 . 31117 1 85 . 1 . 1 10 10 LYS HE2 H 1 2.970 0.000 . 1 . . . . A 10 LYS HE2 . 31117 1 86 . 1 . 1 10 10 LYS HE3 H 1 2.970 0.000 . 1 . . . . A 10 LYS HE3 . 31117 1 87 . 1 . 1 11 11 THR H H 1 8.795 0.001 . 1 . . . . A 11 THR H . 31117 1 88 . 1 . 1 11 11 THR HA H 1 4.397 0.001 . 1 . . . . A 11 THR HA . 31117 1 89 . 1 . 1 11 11 THR HB H 1 4.262 0.002 . 1 . . . . A 11 THR HB . 31117 1 90 . 1 . 1 11 11 THR HG21 H 1 1.143 0.001 . 1 . . . . A 11 THR HG21 . 31117 1 91 . 1 . 1 11 11 THR HG22 H 1 1.143 0.001 . 1 . . . . A 11 THR HG22 . 31117 1 92 . 1 . 1 11 11 THR HG23 H 1 1.143 0.001 . 1 . . . . A 11 THR HG23 . 31117 1 93 . 1 . 1 12 12 LEU H H 1 7.211 0.000 . 1 . . . . A 12 LEU H . 31117 1 94 . 1 . 1 12 12 LEU HA H 1 4.464 0.001 . 1 . . . . A 12 LEU HA . 31117 1 95 . 1 . 1 12 12 LEU HB2 H 1 1.548 0.000 . 2 . . . . A 12 LEU HB2 . 31117 1 96 . 1 . 1 12 12 LEU HB3 H 1 1.414 0.002 . 2 . . . . A 12 LEU HB3 . 31117 1 97 . 1 . 1 12 12 LEU HG H 1 1.413 0.000 . 1 . . . . A 12 LEU HG . 31117 1 98 . 1 . 1 12 12 LEU HD11 H 1 0.784 0.000 . 2 . . . . A 12 LEU HD11 . 31117 1 99 . 1 . 1 12 12 LEU HD12 H 1 0.784 0.000 . 2 . . . . A 12 LEU HD12 . 31117 1 100 . 1 . 1 12 12 LEU HD13 H 1 0.784 0.000 . 2 . . . . A 12 LEU HD13 . 31117 1 101 . 1 . 1 12 12 LEU HD21 H 1 0.896 0.000 . 2 . . . . A 12 LEU HD21 . 31117 1 102 . 1 . 1 12 12 LEU HD22 H 1 0.896 0.000 . 2 . . . . A 12 LEU HD22 . 31117 1 103 . 1 . 1 12 12 LEU HD23 H 1 0.896 0.000 . 2 . . . . A 12 LEU HD23 . 31117 1 104 . 1 . 1 13 13 LYS H H 1 8.131 0.001 . 1 . . . . A 13 LYS H . 31117 1 105 . 1 . 1 13 13 LYS HA H 1 5.142 0.001 . 1 . . . . A 13 LYS HA . 31117 1 106 . 1 . 1 13 13 LYS HB2 H 1 1.909 0.002 . 2 . . . . A 13 LYS HB2 . 31117 1 107 . 1 . 1 13 13 LYS HB3 H 1 1.732 0.001 . 2 . . . . A 13 LYS HB3 . 31117 1 108 . 1 . 1 13 13 LYS HG2 H 1 1.505 0.000 . 2 . . . . A 13 LYS HG2 . 31117 1 109 . 1 . 1 13 13 LYS HG3 H 1 1.460 0.000 . 2 . . . . A 13 LYS HG3 . 31117 1 110 . 1 . 1 13 13 LYS HD2 H 1 1.688 0.004 . 1 . . . . A 13 LYS HD2 . 31117 1 111 . 1 . 1 13 13 LYS HD3 H 1 1.688 0.004 . 1 . . . . A 13 LYS HD3 . 31117 1 112 . 1 . 1 13 13 LYS HE2 H 1 3.019 0.000 . 2 . . . . A 13 LYS HE2 . 31117 1 113 . 1 . 1 13 13 LYS HE3 H 1 2.953 0.000 . 2 . . . . A 13 LYS HE3 . 31117 1 114 . 1 . 1 14 14 GLY H H 1 8.512 0.000 . 1 . . . . A 14 GLY H . 31117 1 115 . 1 . 1 14 14 GLY HA2 H 1 4.219 0.000 . 1 . . . . A 14 GLY HA2 . 31117 1 116 . 1 . 1 14 14 GLY HA3 H 1 4.219 0.000 . 1 . . . . A 14 GLY HA3 . 31117 1 117 . 1 . 1 15 15 GLU H H 1 8.424 0.000 . 1 . . . . A 15 GLU H . 31117 1 118 . 1 . 1 15 15 GLU HA H 1 5.606 0.001 . 1 . . . . A 15 GLU HA . 31117 1 119 . 1 . 1 15 15 GLU HB2 H 1 2.019 0.000 . 2 . . . . A 15 GLU HB2 . 31117 1 120 . 1 . 1 15 15 GLU HB3 H 1 1.929 0.000 . 2 . . . . A 15 GLU HB3 . 31117 1 121 . 1 . 1 15 15 GLU HG2 H 1 2.147 0.000 . 1 . . . . A 15 GLU HG2 . 31117 1 122 . 1 . 1 15 15 GLU HG3 H 1 2.147 0.000 . 1 . . . . A 15 GLU HG3 . 31117 1 123 . 1 . 1 16 16 THR H H 1 8.807 0.001 . 1 . . . . A 16 THR H . 31117 1 124 . 1 . 1 16 16 THR HA H 1 4.747 0.000 . 1 . . . . A 16 THR HA . 31117 1 125 . 1 . 1 16 16 THR HB H 1 3.937 0.003 . 1 . . . . A 16 THR HB . 31117 1 126 . 1 . 1 16 16 THR HG21 H 1 0.468 0.002 . 1 . . . . A 16 THR HG21 . 31117 1 127 . 1 . 1 16 16 THR HG22 H 1 0.468 0.002 . 1 . . . . A 16 THR HG22 . 31117 1 128 . 1 . 1 16 16 THR HG23 H 1 0.468 0.002 . 1 . . . . A 16 THR HG23 . 31117 1 129 . 1 . 1 17 17 THR H H 1 8.098 0.000 . 1 . . . . A 17 THR H . 31117 1 130 . 1 . 1 17 17 THR HA H 1 5.819 0.000 . 1 . . . . A 17 THR HA . 31117 1 131 . 1 . 1 17 17 THR HB H 1 4.307 0.001 . 1 . . . . A 17 THR HB . 31117 1 132 . 1 . 1 17 17 THR HG21 H 1 1.198 0.001 . 1 . . . . A 17 THR HG21 . 31117 1 133 . 1 . 1 17 17 THR HG22 H 1 1.198 0.001 . 1 . . . . A 17 THR HG22 . 31117 1 134 . 1 . 1 17 17 THR HG23 H 1 1.198 0.001 . 1 . . . . A 17 THR HG23 . 31117 1 135 . 1 . 1 18 18 THR H H 1 8.998 0.000 . 1 . . . . A 18 THR H . 31117 1 136 . 1 . 1 18 18 THR HA H 1 4.677 0.001 . 1 . . . . A 18 THR HA . 31117 1 137 . 1 . 1 18 18 THR HB H 1 3.851 0.000 . 1 . . . . A 18 THR HB . 31117 1 138 . 1 . 1 18 18 THR HG21 H 1 0.492 0.001 . 1 . . . . A 18 THR HG21 . 31117 1 139 . 1 . 1 18 18 THR HG22 H 1 0.492 0.001 . 1 . . . . A 18 THR HG22 . 31117 1 140 . 1 . 1 18 18 THR HG23 H 1 0.492 0.001 . 1 . . . . A 18 THR HG23 . 31117 1 141 . 1 . 1 19 19 GLU H H 1 7.960 0.002 . 1 . . . . A 19 GLU H . 31117 1 142 . 1 . 1 19 19 GLU HA H 1 5.180 0.000 . 1 . . . . A 19 GLU HA . 31117 1 143 . 1 . 1 19 19 GLU HB2 H 1 1.950 0.000 . 1 . . . . A 19 GLU HB2 . 31117 1 144 . 1 . 1 19 19 GLU HB3 H 1 1.950 0.000 . 1 . . . . A 19 GLU HB3 . 31117 1 145 . 1 . 1 19 19 GLU HG2 H 1 2.299 0.000 . 2 . . . . A 19 GLU HG2 . 31117 1 146 . 1 . 1 19 19 GLU HG3 H 1 2.058 0.000 . 2 . . . . A 19 GLU HG3 . 31117 1 147 . 1 . 1 20 20 ALA H H 1 9.352 0.000 . 1 . . . . A 20 ALA H . 31117 1 148 . 1 . 1 20 20 ALA HA H 1 4.943 0.000 . 1 . . . . A 20 ALA HA . 31117 1 149 . 1 . 1 20 20 ALA HB1 H 1 1.343 0.001 . 1 . . . . A 20 ALA HB1 . 31117 1 150 . 1 . 1 20 20 ALA HB2 H 1 1.343 0.001 . 1 . . . . A 20 ALA HB2 . 31117 1 151 . 1 . 1 20 20 ALA HB3 H 1 1.343 0.001 . 1 . . . . A 20 ALA HB3 . 31117 1 152 . 1 . 1 21 21 VAL H H 1 8.492 0.000 . 1 . . . . A 21 VAL H . 31117 1 153 . 1 . 1 21 21 VAL HA H 1 4.125 0.001 . 1 . . . . A 21 VAL HA . 31117 1 154 . 1 . 1 21 21 VAL HB H 1 2.202 0.000 . 1 . . . . A 21 VAL HB . 31117 1 155 . 1 . 1 21 21 VAL HG11 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG11 . 31117 1 156 . 1 . 1 21 21 VAL HG12 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG12 . 31117 1 157 . 1 . 1 21 21 VAL HG13 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG13 . 31117 1 158 . 1 . 1 21 21 VAL HG21 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG21 . 31117 1 159 . 1 . 1 21 21 VAL HG22 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG22 . 31117 1 160 . 1 . 1 21 21 VAL HG23 H 1 1.010 0.001 . 1 . . . . A 21 VAL HG23 . 31117 1 161 . 1 . 1 22 22 ASP H H 1 7.341 0.002 . 1 . . . . A 22 ASP H . 31117 1 162 . 1 . 1 22 22 ASP HA H 1 4.764 0.001 . 1 . . . . A 22 ASP HA . 31117 1 163 . 1 . 1 22 22 ASP HB2 H 1 3.042 0.001 . 2 . . . . A 22 ASP HB2 . 31117 1 164 . 1 . 1 22 22 ASP HB3 H 1 2.987 0.004 . 2 . . . . A 22 ASP HB3 . 31117 1 165 . 1 . 1 23 23 ALA H H 1 8.299 0.002 . 1 . . . . A 23 ALA H . 31117 1 166 . 1 . 1 23 23 ALA HA H 1 3.319 0.001 . 1 . . . . A 23 ALA HA . 31117 1 167 . 1 . 1 23 23 ALA HB1 H 1 1.187 0.001 . 1 . . . . A 23 ALA HB1 . 31117 1 168 . 1 . 1 23 23 ALA HB2 H 1 1.187 0.001 . 1 . . . . A 23 ALA HB2 . 31117 1 169 . 1 . 1 23 23 ALA HB3 H 1 1.187 0.001 . 1 . . . . A 23 ALA HB3 . 31117 1 170 . 1 . 1 24 24 ALA H H 1 8.062 0.001 . 1 . . . . A 24 ALA H . 31117 1 171 . 1 . 1 24 24 ALA HA H 1 3.974 0.000 . 1 . . . . A 24 ALA HA . 31117 1 172 . 1 . 1 24 24 ALA HB1 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB1 . 31117 1 173 . 1 . 1 24 24 ALA HB2 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB2 . 31117 1 174 . 1 . 1 24 24 ALA HB3 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB3 . 31117 1 175 . 1 . 1 25 25 THR H H 1 8.296 0.001 . 1 . . . . A 25 THR H . 31117 1 176 . 1 . 1 25 25 THR HA H 1 3.708 0.000 . 1 . . . . A 25 THR HA . 31117 1 177 . 1 . 1 25 25 THR HB H 1 4.030 0.001 . 1 . . . . A 25 THR HB . 31117 1 178 . 1 . 1 25 25 THR HG21 H 1 1.234 0.000 . 1 . . . . A 25 THR HG21 . 31117 1 179 . 1 . 1 25 25 THR HG22 H 1 1.234 0.000 . 1 . . . . A 25 THR HG22 . 31117 1 180 . 1 . 1 25 25 THR HG23 H 1 1.234 0.000 . 1 . . . . A 25 THR HG23 . 31117 1 181 . 1 . 1 26 26 ALA H H 1 7.166 0.001 . 1 . . . . A 26 ALA H . 31117 1 182 . 1 . 1 26 26 ALA HA H 1 3.101 0.001 . 1 . . . . A 26 ALA HA . 31117 1 183 . 1 . 1 26 26 ALA HB1 H 1 0.538 0.000 . 1 . . . . A 26 ALA HB1 . 31117 1 184 . 1 . 1 26 26 ALA HB2 H 1 0.538 0.000 . 1 . . . . A 26 ALA HB2 . 31117 1 185 . 1 . 1 26 26 ALA HB3 H 1 0.538 0.000 . 1 . . . . A 26 ALA HB3 . 31117 1 186 . 1 . 1 27 27 GLU H H 1 8.385 0.000 . 1 . . . . A 27 GLU H . 31117 1 187 . 1 . 1 27 27 GLU HA H 1 2.674 0.001 . 1 . . . . A 27 GLU HA . 31117 1 188 . 1 . 1 27 27 GLU HB2 H 1 1.977 0.000 . 2 . . . . A 27 GLU HB2 . 31117 1 189 . 1 . 1 27 27 GLU HB3 H 1 1.856 0.000 . 2 . . . . A 27 GLU HB3 . 31117 1 190 . 1 . 1 27 27 GLU HG2 H 1 1.623 0.000 . 1 . . . . A 27 GLU HG2 . 31117 1 191 . 1 . 1 27 27 GLU HG3 H 1 1.623 0.000 . 1 . . . . A 27 GLU HG3 . 31117 1 192 . 1 . 1 28 28 LYS H H 1 6.988 0.000 . 1 . . . . A 28 LYS H . 31117 1 193 . 1 . 1 28 28 LYS HA H 1 3.727 0.001 . 1 . . . . A 28 LYS HA . 31117 1 194 . 1 . 1 28 28 LYS HB2 H 1 1.843 0.001 . 1 . . . . A 28 LYS HB2 . 31117 1 195 . 1 . 1 28 28 LYS HB3 H 1 1.843 0.001 . 1 . . . . A 28 LYS HB3 . 31117 1 196 . 1 . 1 28 28 LYS HG2 H 1 1.533 0.000 . 2 . . . . A 28 LYS HG2 . 31117 1 197 . 1 . 1 28 28 LYS HG3 H 1 1.327 0.000 . 2 . . . . A 28 LYS HG3 . 31117 1 198 . 1 . 1 28 28 LYS HD2 H 1 1.611 0.002 . 1 . . . . A 28 LYS HD2 . 31117 1 199 . 1 . 1 28 28 LYS HD3 H 1 1.611 0.002 . 1 . . . . A 28 LYS HD3 . 31117 1 200 . 1 . 1 28 28 LYS HE2 H 1 2.893 0.003 . 1 . . . . A 28 LYS HE2 . 31117 1 201 . 1 . 1 28 28 LYS HE3 H 1 2.893 0.003 . 1 . . . . A 28 LYS HE3 . 31117 1 202 . 1 . 1 29 29 VAL H H 1 7.317 0.000 . 1 . . . . A 29 VAL H . 31117 1 203 . 1 . 1 29 29 VAL HA H 1 3.625 0.001 . 1 . . . . A 29 VAL HA . 31117 1 204 . 1 . 1 29 29 VAL HB H 1 1.762 0.001 . 1 . . . . A 29 VAL HB . 31117 1 205 . 1 . 1 29 29 VAL HG11 H 1 0.803 0.002 . 2 . . . . A 29 VAL HG11 . 31117 1 206 . 1 . 1 29 29 VAL HG12 H 1 0.803 0.002 . 2 . . . . A 29 VAL HG12 . 31117 1 207 . 1 . 1 29 29 VAL HG13 H 1 0.803 0.002 . 2 . . . . A 29 VAL HG13 . 31117 1 208 . 1 . 1 29 29 VAL HG21 H 1 0.913 0.000 . 2 . . . . A 29 VAL HG21 . 31117 1 209 . 1 . 1 29 29 VAL HG22 H 1 0.913 0.000 . 2 . . . . A 29 VAL HG22 . 31117 1 210 . 1 . 1 29 29 VAL HG23 H 1 0.913 0.000 . 2 . . . . A 29 VAL HG23 . 31117 1 211 . 1 . 1 30 30 PHE H H 1 8.508 0.000 . 1 . . . . A 30 PHE H . 31117 1 212 . 1 . 1 30 30 PHE HA H 1 4.790 0.000 . 1 . . . . A 30 PHE HA . 31117 1 213 . 1 . 1 30 30 PHE HB2 H 1 3.359 0.001 . 2 . . . . A 30 PHE HB2 . 31117 1 214 . 1 . 1 30 30 PHE HB3 H 1 2.848 0.000 . 2 . . . . A 30 PHE HB3 . 31117 1 215 . 1 . 1 30 30 PHE HD1 H 1 6.540 0.003 . 1 . . . . A 30 PHE HD1 . 31117 1 216 . 1 . 1 30 30 PHE HD2 H 1 6.540 0.003 . 1 . . . . A 30 PHE HD2 . 31117 1 217 . 1 . 1 30 30 PHE HE1 H 1 7.077 0.002 . 1 . . . . A 30 PHE HE1 . 31117 1 218 . 1 . 1 30 30 PHE HE2 H 1 7.077 0.002 . 1 . . . . A 30 PHE HE2 . 31117 1 219 . 1 . 1 30 30 PHE HZ H 1 7.191 0.001 . 1 . . . . A 30 PHE HZ . 31117 1 220 . 1 . 1 31 31 LYS H H 1 9.178 0.000 . 1 . . . . A 31 LYS H . 31117 1 221 . 1 . 1 31 31 LYS HA H 1 4.158 0.001 . 1 . . . . A 31 LYS HA . 31117 1 222 . 1 . 1 31 31 LYS HB2 H 1 1.689 0.002 . 2 . . . . A 31 LYS HB2 . 31117 1 223 . 1 . 1 31 31 LYS HB3 H 1 1.524 0.001 . 2 . . . . A 31 LYS HB3 . 31117 1 224 . 1 . 1 31 31 LYS HG2 H 1 0.790 0.000 . 2 . . . . A 31 LYS HG2 . 31117 1 225 . 1 . 1 31 31 LYS HG3 H 1 0.434 0.002 . 2 . . . . A 31 LYS HG3 . 31117 1 226 . 1 . 1 31 31 LYS HD2 H 1 1.049 0.000 . 2 . . . . A 31 LYS HD2 . 31117 1 227 . 1 . 1 31 31 LYS HD3 H 1 1.034 0.002 . 2 . . . . A 31 LYS HD3 . 31117 1 228 . 1 . 1 31 31 LYS HE2 H 1 1.797 0.003 . 2 . . . . A 31 LYS HE2 . 31117 1 229 . 1 . 1 31 31 LYS HE3 H 1 1.573 0.000 . 2 . . . . A 31 LYS HE3 . 31117 1 230 . 1 . 1 32 32 GLN H H 1 7.483 0.001 . 1 . . . . A 32 GLN H . 31117 1 231 . 1 . 1 32 32 GLN HA H 1 4.053 0.001 . 1 . . . . A 32 GLN HA . 31117 1 232 . 1 . 1 32 32 GLN HB2 H 1 2.256 0.000 . 2 . . . . A 32 GLN HB2 . 31117 1 233 . 1 . 1 32 32 GLN HB3 H 1 2.211 0.001 . 2 . . . . A 32 GLN HB3 . 31117 1 234 . 1 . 1 32 32 GLN HG2 H 1 2.446 0.001 . 1 . . . . A 32 GLN HG2 . 31117 1 235 . 1 . 1 32 32 GLN HG3 H 1 2.446 0.001 . 1 . . . . A 32 GLN HG3 . 31117 1 236 . 1 . 1 32 32 GLN HE21 H 1 6.900 0.000 . 2 . . . . A 32 GLN HE21 . 31117 1 237 . 1 . 1 32 32 GLN HE22 H 1 7.981 0.000 . 2 . . . . A 32 GLN HE22 . 31117 1 238 . 1 . 1 33 33 TYR H H 1 8.192 0.000 . 1 . . . . A 33 TYR H . 31117 1 239 . 1 . 1 33 33 TYR HA H 1 4.295 0.001 . 1 . . . . A 33 TYR HA . 31117 1 240 . 1 . 1 33 33 TYR HB2 H 1 3.317 0.001 . 1 . . . . A 33 TYR HB2 . 31117 1 241 . 1 . 1 33 33 TYR HB3 H 1 3.317 0.001 . 1 . . . . A 33 TYR HB3 . 31117 1 242 . 1 . 1 33 33 TYR HD1 H 1 6.989 0.000 . 1 . . . . A 33 TYR HD1 . 31117 1 243 . 1 . 1 33 33 TYR HD2 H 1 6.989 0.000 . 1 . . . . A 33 TYR HD2 . 31117 1 244 . 1 . 1 33 33 TYR HE1 H 1 6.737 0.000 . 1 . . . . A 33 TYR HE1 . 31117 1 245 . 1 . 1 33 33 TYR HE2 H 1 6.737 0.000 . 1 . . . . A 33 TYR HE2 . 31117 1 246 . 1 . 1 34 34 ALA H H 1 9.163 0.000 . 1 . . . . A 34 ALA H . 31117 1 247 . 1 . 1 34 34 ALA HA H 1 3.811 0.001 . 1 . . . . A 34 ALA HA . 31117 1 248 . 1 . 1 34 34 ALA HB1 H 1 1.851 0.001 . 1 . . . . A 34 ALA HB1 . 31117 1 249 . 1 . 1 34 34 ALA HB2 H 1 1.851 0.001 . 1 . . . . A 34 ALA HB2 . 31117 1 250 . 1 . 1 34 34 ALA HB3 H 1 1.851 0.001 . 1 . . . . A 34 ALA HB3 . 31117 1 251 . 1 . 1 35 35 ASN H H 1 8.311 0.000 . 1 . . . . A 35 ASN H . 31117 1 252 . 1 . 1 35 35 ASN HA H 1 4.450 0.000 . 1 . . . . A 35 ASN HA . 31117 1 253 . 1 . 1 35 35 ASN HB2 H 1 2.954 0.000 . 1 . . . . A 35 ASN HB2 . 31117 1 254 . 1 . 1 35 35 ASN HB3 H 1 2.954 0.000 . 1 . . . . A 35 ASN HB3 . 31117 1 255 . 1 . 1 35 35 ASN HD21 H 1 6.926 0.000 . 2 . . . . A 35 ASN HD21 . 31117 1 256 . 1 . 1 35 35 ASN HD22 H 1 7.589 0.000 . 2 . . . . A 35 ASN HD22 . 31117 1 257 . 1 . 1 36 36 ASP H H 1 8.964 0.001 . 1 . . . . A 36 ASP H . 31117 1 258 . 1 . 1 36 36 ASP HA H 1 4.364 0.002 . 1 . . . . A 36 ASP HA . 31117 1 259 . 1 . 1 36 36 ASP HB2 H 1 2.728 0.000 . 2 . . . . A 36 ASP HB2 . 31117 1 260 . 1 . 1 36 36 ASP HB3 H 1 2.579 0.003 . 2 . . . . A 36 ASP HB3 . 31117 1 261 . 1 . 1 37 37 ASN H H 1 7.385 0.000 . 1 . . . . A 37 ASN H . 31117 1 262 . 1 . 1 37 37 ASN HA H 1 4.616 0.002 . 1 . . . . A 37 ASN HA . 31117 1 263 . 1 . 1 37 37 ASN HB2 H 1 2.686 0.001 . 2 . . . . A 37 ASN HB2 . 31117 1 264 . 1 . 1 37 37 ASN HB3 H 1 2.104 0.001 . 2 . . . . A 37 ASN HB3 . 31117 1 265 . 1 . 1 37 37 ASN HD21 H 1 6.326 0.000 . 2 . . . . A 37 ASN HD21 . 31117 1 266 . 1 . 1 37 37 ASN HD22 H 1 6.673 0.000 . 2 . . . . A 37 ASN HD22 . 31117 1 267 . 1 . 1 38 38 GLY H H 1 7.832 0.000 . 1 . . . . A 38 GLY H . 31117 1 268 . 1 . 1 38 38 GLY HA2 H 1 3.941 0.000 . 1 . . . . A 38 GLY HA2 . 31117 1 269 . 1 . 1 38 38 GLY HA3 H 1 3.941 0.000 . 1 . . . . A 38 GLY HA3 . 31117 1 270 . 1 . 1 39 39 VAL H H 1 8.178 0.001 . 1 . . . . A 39 VAL H . 31117 1 271 . 1 . 1 39 39 VAL HA H 1 4.156 0.002 . 1 . . . . A 39 VAL HA . 31117 1 272 . 1 . 1 39 39 VAL HB H 1 1.774 0.002 . 1 . . . . A 39 VAL HB . 31117 1 273 . 1 . 1 39 39 VAL HG11 H 1 0.844 0.002 . 2 . . . . A 39 VAL HG11 . 31117 1 274 . 1 . 1 39 39 VAL HG12 H 1 0.844 0.002 . 2 . . . . A 39 VAL HG12 . 31117 1 275 . 1 . 1 39 39 VAL HG13 H 1 0.844 0.002 . 2 . . . . A 39 VAL HG13 . 31117 1 276 . 1 . 1 39 39 VAL HG21 H 1 0.870 0.001 . 2 . . . . A 39 VAL HG21 . 31117 1 277 . 1 . 1 39 39 VAL HG22 H 1 0.870 0.001 . 2 . . . . A 39 VAL HG22 . 31117 1 278 . 1 . 1 39 39 VAL HG23 H 1 0.870 0.001 . 2 . . . . A 39 VAL HG23 . 31117 1 279 . 1 . 1 40 40 ASP H H 1 9.124 0.001 . 1 . . . . A 40 ASP H . 31117 1 280 . 1 . 1 40 40 ASP HA H 1 5.242 0.002 . 1 . . . . A 40 ASP HA . 31117 1 281 . 1 . 1 40 40 ASP HB2 H 1 2.874 0.001 . 2 . . . . A 40 ASP HB2 . 31117 1 282 . 1 . 1 40 40 ASP HB3 H 1 3.431 0.002 . 2 . . . . A 40 ASP HB3 . 31117 1 283 . 1 . 1 41 41 GLY HA2 H 1 4.671 0.000 . 2 . . . . A 41 GLY HA2 . 31117 1 284 . 1 . 1 41 41 GLY HA3 H 1 4.163 0.000 . 2 . . . . A 41 GLY HA3 . 31117 1 285 . 1 . 1 42 42 GLU H H 1 8.381 0.002 . 1 . . . . A 42 GLU H . 31117 1 286 . 1 . 1 42 42 GLU HA H 1 4.737 0.000 . 1 . . . . A 42 GLU HA . 31117 1 287 . 1 . 1 42 42 GLU HB2 H 1 2.113 0.000 . 2 . . . . A 42 GLU HB2 . 31117 1 288 . 1 . 1 42 42 GLU HB3 H 1 1.977 0.000 . 2 . . . . A 42 GLU HB3 . 31117 1 289 . 1 . 1 42 42 GLU HG2 H 1 2.377 0.002 . 2 . . . . A 42 GLU HG2 . 31117 1 290 . 1 . 1 42 42 GLU HG3 H 1 2.276 0.000 . 2 . . . . A 42 GLU HG3 . 31117 1 291 . 1 . 1 43 43 TRP H H 1 9.215 0.001 . 1 . . . . A 43 TRP H . 31117 1 292 . 1 . 1 43 43 TRP HA H 1 5.247 0.001 . 1 . . . . A 43 TRP HA . 31117 1 293 . 1 . 1 43 43 TRP HB2 H 1 3.369 0.000 . 2 . . . . A 43 TRP HB2 . 31117 1 294 . 1 . 1 43 43 TRP HB3 H 1 3.135 0.002 . 2 . . . . A 43 TRP HB3 . 31117 1 295 . 1 . 1 43 43 TRP HD1 H 1 7.308 0.000 . 1 . . . . A 43 TRP HD1 . 31117 1 296 . 1 . 1 43 43 TRP HE1 H 1 10.107 0.000 . 1 . . . . A 43 TRP HE1 . 31117 1 297 . 1 . 1 43 43 TRP HE3 H 1 7.623 0.001 . 1 . . . . A 43 TRP HE3 . 31117 1 298 . 1 . 1 43 43 TRP HZ2 H 1 7.327 0.000 . 1 . . . . A 43 TRP HZ2 . 31117 1 299 . 1 . 1 43 43 TRP HZ3 H 1 6.608 0.000 . 1 . . . . A 43 TRP HZ3 . 31117 1 300 . 1 . 1 43 43 TRP HH2 H 1 6.730 0.002 . 1 . . . . A 43 TRP HH2 . 31117 1 301 . 1 . 1 44 44 THR H H 1 9.296 0.001 . 1 . . . . A 44 THR H . 31117 1 302 . 1 . 1 44 44 THR HA H 1 4.826 0.001 . 1 . . . . A 44 THR HA . 31117 1 303 . 1 . 1 44 44 THR HB H 1 4.237 0.002 . 1 . . . . A 44 THR HB . 31117 1 304 . 1 . 1 44 44 THR HG21 H 1 1.210 0.002 . 1 . . . . A 44 THR HG21 . 31117 1 305 . 1 . 1 44 44 THR HG22 H 1 1.210 0.002 . 1 . . . . A 44 THR HG22 . 31117 1 306 . 1 . 1 44 44 THR HG23 H 1 1.210 0.002 . 1 . . . . A 44 THR HG23 . 31117 1 307 . 1 . 1 45 45 TYR H H 1 8.574 0.001 . 1 . . . . A 45 TYR H . 31117 1 308 . 1 . 1 45 45 TYR HA H 1 4.981 0.003 . 1 . . . . A 45 TYR HA . 31117 1 309 . 1 . 1 45 45 TYR HB2 H 1 2.904 0.000 . 2 . . . . A 45 TYR HB2 . 31117 1 310 . 1 . 1 45 45 TYR HB3 H 1 2.508 0.001 . 2 . . . . A 45 TYR HB3 . 31117 1 311 . 1 . 1 45 45 TYR HD1 H 1 7.150 0.000 . 1 . . . . A 45 TYR HD1 . 31117 1 312 . 1 . 1 45 45 TYR HD2 H 1 7.150 0.000 . 1 . . . . A 45 TYR HD2 . 31117 1 313 . 1 . 1 45 45 TYR HE1 H 1 6.360 0.000 . 1 . . . . A 45 TYR HE1 . 31117 1 314 . 1 . 1 45 45 TYR HE2 H 1 6.360 0.000 . 1 . . . . A 45 TYR HE2 . 31117 1 315 . 1 . 1 46 46 ASP H H 1 7.576 0.000 . 1 . . . . A 46 ASP H . 31117 1 316 . 1 . 1 46 46 ASP HA H 1 4.598 0.001 . 1 . . . . A 46 ASP HA . 31117 1 317 . 1 . 1 46 46 ASP HB2 H 1 2.612 0.000 . 2 . . . . A 46 ASP HB2 . 31117 1 318 . 1 . 1 46 46 ASP HB3 H 1 2.272 0.001 . 2 . . . . A 46 ASP HB3 . 31117 1 319 . 1 . 1 47 47 ASP H H 1 8.597 0.000 . 1 . . . . A 47 ASP H . 31117 1 320 . 1 . 1 47 47 ASP HA H 1 4.177 0.001 . 1 . . . . A 47 ASP HA . 31117 1 321 . 1 . 1 47 47 ASP HB2 H 1 2.844 0.001 . 2 . . . . A 47 ASP HB2 . 31117 1 322 . 1 . 1 47 47 ASP HB3 H 1 2.532 0.002 . 2 . . . . A 47 ASP HB3 . 31117 1 323 . 1 . 1 48 48 ALA H H 1 8.360 0.000 . 1 . . . . A 48 ALA H . 31117 1 324 . 1 . 1 48 48 ALA HA H 1 4.124 0.001 . 1 . . . . A 48 ALA HA . 31117 1 325 . 1 . 1 48 48 ALA HB1 H 1 1.515 0.001 . 1 . . . . A 48 ALA HB1 . 31117 1 326 . 1 . 1 48 48 ALA HB2 H 1 1.515 0.001 . 1 . . . . A 48 ALA HB2 . 31117 1 327 . 1 . 1 48 48 ALA HB3 H 1 1.515 0.001 . 1 . . . . A 48 ALA HB3 . 31117 1 328 . 1 . 1 49 49 THR H H 1 7.023 0.000 . 1 . . . . A 49 THR H . 31117 1 329 . 1 . 1 49 49 THR HA H 1 4.404 0.000 . 1 . . . . A 49 THR HA . 31117 1 330 . 1 . 1 49 49 THR HB H 1 4.420 0.000 . 1 . . . . A 49 THR HB . 31117 1 331 . 1 . 1 49 49 THR HG21 H 1 1.089 0.000 . 1 . . . . A 49 THR HG21 . 31117 1 332 . 1 . 1 49 49 THR HG22 H 1 1.089 0.000 . 1 . . . . A 49 THR HG22 . 31117 1 333 . 1 . 1 49 49 THR HG23 H 1 1.089 0.000 . 1 . . . . A 49 THR HG23 . 31117 1 334 . 1 . 1 50 50 LYS H H 1 7.875 0.000 . 1 . . . . A 50 LYS H . 31117 1 335 . 1 . 1 50 50 LYS HA H 1 4.214 0.000 . 1 . . . . A 50 LYS HA . 31117 1 336 . 1 . 1 50 50 LYS HB2 H 1 2.082 0.003 . 2 . . . . A 50 LYS HB2 . 31117 1 337 . 1 . 1 50 50 LYS HB3 H 1 2.004 0.002 . 2 . . . . A 50 LYS HB3 . 31117 1 338 . 1 . 1 50 50 LYS HG2 H 1 1.396 0.000 . 2 . . . . A 50 LYS HG2 . 31117 1 339 . 1 . 1 50 50 LYS HG3 H 1 1.232 0.000 . 2 . . . . A 50 LYS HG3 . 31117 1 340 . 1 . 1 50 50 LYS HD2 H 1 1.705 0.000 . 2 . . . . A 50 LYS HD2 . 31117 1 341 . 1 . 1 50 50 LYS HD3 H 1 1.414 0.000 . 2 . . . . A 50 LYS HD3 . 31117 1 342 . 1 . 1 50 50 LYS HE2 H 1 3.099 0.001 . 2 . . . . A 50 LYS HE2 . 31117 1 343 . 1 . 1 50 50 LYS HE3 H 1 2.971 0.000 . 2 . . . . A 50 LYS HE3 . 31117 1 344 . 1 . 1 51 51 THR H H 1 7.393 0.001 . 1 . . . . A 51 THR H . 31117 1 345 . 1 . 1 51 51 THR HA H 1 5.515 0.001 . 1 . . . . A 51 THR HA . 31117 1 346 . 1 . 1 51 51 THR HB H 1 3.779 0.001 . 1 . . . . A 51 THR HB . 31117 1 347 . 1 . 1 51 51 THR HG21 H 1 1.003 0.001 . 1 . . . . A 51 THR HG21 . 31117 1 348 . 1 . 1 51 51 THR HG22 H 1 1.003 0.001 . 1 . . . . A 51 THR HG22 . 31117 1 349 . 1 . 1 51 51 THR HG23 H 1 1.003 0.001 . 1 . . . . A 51 THR HG23 . 31117 1 350 . 1 . 1 52 52 PHE H H 1 10.363 0.002 . 1 . . . . A 52 PHE H . 31117 1 351 . 1 . 1 52 52 PHE HA H 1 5.653 0.000 . 1 . . . . A 52 PHE HA . 31117 1 352 . 1 . 1 52 52 PHE HB2 H 1 3.280 0.001 . 2 . . . . A 52 PHE HB2 . 31117 1 353 . 1 . 1 52 52 PHE HB3 H 1 3.187 0.001 . 2 . . . . A 52 PHE HB3 . 31117 1 354 . 1 . 1 52 52 PHE HD1 H 1 7.816 0.001 . 1 . . . . A 52 PHE HD1 . 31117 1 355 . 1 . 1 52 52 PHE HD2 H 1 7.816 0.001 . 1 . . . . A 52 PHE HD2 . 31117 1 356 . 1 . 1 52 52 PHE HE1 H 1 7.156 0.000 . 1 . . . . A 52 PHE HE1 . 31117 1 357 . 1 . 1 52 52 PHE HE2 H 1 7.156 0.000 . 1 . . . . A 52 PHE HE2 . 31117 1 358 . 1 . 1 52 52 PHE HZ H 1 6.998 0.000 . 1 . . . . A 52 PHE HZ . 31117 1 359 . 1 . 1 53 53 THR H H 1 9.117 0.001 . 1 . . . . A 53 THR H . 31117 1 360 . 1 . 1 53 53 THR HA H 1 5.167 0.001 . 1 . . . . A 53 THR HA . 31117 1 361 . 1 . 1 53 53 THR HB H 1 3.835 0.002 . 1 . . . . A 53 THR HB . 31117 1 362 . 1 . 1 53 53 THR HG21 H 1 0.988 0.001 . 1 . . . . A 53 THR HG21 . 31117 1 363 . 1 . 1 53 53 THR HG22 H 1 0.988 0.001 . 1 . . . . A 53 THR HG22 . 31117 1 364 . 1 . 1 53 53 THR HG23 H 1 0.988 0.001 . 1 . . . . A 53 THR HG23 . 31117 1 365 . 1 . 1 54 54 VAL H H 1 8.347 0.001 . 1 . . . . A 54 VAL H . 31117 1 366 . 1 . 1 54 54 VAL HA H 1 4.524 0.000 . 1 . . . . A 54 VAL HA . 31117 1 367 . 1 . 1 54 54 VAL HB H 1 0.063 0.002 . 1 . . . . A 54 VAL HB . 31117 1 368 . 1 . 1 54 54 VAL HG11 H 1 -0.368 0.001 . 2 . . . . A 54 VAL HG11 . 31117 1 369 . 1 . 1 54 54 VAL HG12 H 1 -0.368 0.001 . 2 . . . . A 54 VAL HG12 . 31117 1 370 . 1 . 1 54 54 VAL HG13 H 1 -0.368 0.001 . 2 . . . . A 54 VAL HG13 . 31117 1 371 . 1 . 1 54 54 VAL HG21 H 1 0.364 0.000 . 2 . . . . A 54 VAL HG21 . 31117 1 372 . 1 . 1 54 54 VAL HG22 H 1 0.364 0.000 . 2 . . . . A 54 VAL HG22 . 31117 1 373 . 1 . 1 54 54 VAL HG23 H 1 0.364 0.000 . 2 . . . . A 54 VAL HG23 . 31117 1 374 . 1 . 1 55 55 THR H H 1 8.360 0.001 . 1 . . . . A 55 THR H . 31117 1 375 . 1 . 1 55 55 THR HA H 1 4.736 0.000 . 1 . . . . A 55 THR HA . 31117 1 376 . 1 . 1 55 55 THR HB H 1 3.847 0.001 . 1 . . . . A 55 THR HB . 31117 1 377 . 1 . 1 55 55 THR HG21 H 1 1.263 0.001 . 1 . . . . A 55 THR HG21 . 31117 1 378 . 1 . 1 55 55 THR HG22 H 1 1.263 0.001 . 1 . . . . A 55 THR HG22 . 31117 1 379 . 1 . 1 55 55 THR HG23 H 1 1.263 0.001 . 1 . . . . A 55 THR HG23 . 31117 1 380 . 1 . 1 56 56 GLU H H 1 7.855 0.000 . 1 . . . . A 56 GLU H . 31117 1 381 . 1 . 1 56 56 GLU HA H 1 4.269 0.001 . 1 . . . . A 56 GLU HA . 31117 1 382 . 1 . 1 56 56 GLU HB2 H 1 2.053 0.000 . 2 . . . . A 56 GLU HB2 . 31117 1 383 . 1 . 1 56 56 GLU HB3 H 1 1.913 0.000 . 2 . . . . A 56 GLU HB3 . 31117 1 384 . 1 . 1 56 56 GLU HG2 H 1 2.149 0.000 . 1 . . . . A 56 GLU HG2 . 31117 1 385 . 1 . 1 56 56 GLU HG3 H 1 2.149 0.000 . 1 . . . . A 56 GLU HG3 . 31117 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 31117 _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 3 _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 ; Assignment w1 w2 Volume Data Height ?-? 1.922 2.036 1.85e+08 ga 1953286 ?-? 2.279 2.376 7.55e+07 ga 1685208 ?-? 1.515 1.674 7.39e+07 ga 1151766 ?-? 1.414 1.543 7.33e+07 ga 1781278 ?-? 2.101 2.216 7.02e+07 ga 1641082 ?-? 1.851 1.974 7.01e+07 ga 667032 ?-? 2.972 3.099 6.84e+07 ga 2562157 ?-? 1.720 1.906 6.49e+07 ga 819776 ?-? 1.924 2.140 6.42e+07 ga 1057822 ?-? 2.578 2.721 6.01e+07 ga 1 ?-? 2.869 3.429 5.68e+07 ga 1 ?-? 1.230 1.393 5.18e+07 ga 744346 ?-? 1.627 1.842 4.72e+07 ga 432718 ?-? 2.274 2.614 4.34e+07 ga 1 ?-? 2.103 2.688 4.20e+07 ga 1 ?-? 2.214 2.426 4.18e+07 ga 1013613 ?-? 6.782 7.232 4.14e+07 ga 2785151 ?-? 2.533 2.847 4.07e+07 ga 1 ?-? 2.063 2.284 4.04e+07 ga 893506 ?-? 3.186 3.276 4.01e+07 ga 1 ?-? 6.926 7.591 4.00e+07 ga 2201629 ?-? 6.997 7.153 3.96e+07 ga 1576960 ?-? 3.135 3.366 3.93e+07 ga 1 ?-? 2.129 2.361 3.71e+07 ga 783056 ?-? 4.304 3.951 3.57e+07 ga 1 ?-? 2.511 2.907 3.57e+07 ga 1 ?-? 7.079 7.190 3.53e+07 ga 872187 ?-? 6.899 7.983 3.52e+07 ga 2369017 ?-? 4.672 4.164 3.47e+07 ga 1 ?-? 6.738 6.984 3.40e+07 ga 1859702 ?-? 6.326 6.673 3.38e+07 ga 1798861 ?-? 2.850 3.360 3.35e+07 ga 1 ?-? 2.757 3.391 3.14e+07 ga 1 ?-? 1.570 1.787 3.05e+07 ga 583680 ?-? 6.922 7.855 3.02e+07 ga 1892362 ?-? 0.803 -1.134 2.76e+07 ga 422635 ?-? 4.410 1.087 2.76e+07 ga 1058330 ?-? 1.091 1.417 2.73e+07 ga 515306 ?-? 4.524 8.360 2.61e+07 ga 884980 ?-? 3.317 6.991 2.55e+07 ga 695512 ?-? 1.424 1.702 2.46e+07 ga 308762 ?-? 7.157 7.815 2.43e+07 ga 817382 ?-? 4.464 8.132 2.38e+07 ga 732232 ?-? 1.329 1.535 2.32e+07 ga 500167 ?-? 2.201 1.011 2.32e+07 ga 957024 ?-? 7.161 0.538 2.30e+07 ga 717326 ?-? 4.314 8.756 2.25e+07 ga 666206 ?-? 1.413 0.788 2.24e+07 ga 462910 ?-? 2.594 3.033 2.16e+07 el -232120 ?-? 4.981 9.123 2.14e+07 ga 627240 ?-? 1.843 6.987 2.09e+07 ga 623072 ?-? 0.995 0.785 2.09e+07 ga 490502 ?-? 4.736 7.859 2.08e+07 ga 699590 ?-? 4.520 9.081 2.06e+07 ga 560000 ?-? 0.998 0.812 2.05e+07 ga 513728 ?-? 1.763 0.804 2.04e+07 ga 480603 ?-? 5.245 9.298 2.03e+07 ga 649944 ?-? 5.172 1.956 2.02e+07 ga 269242 ?-? 1.473 1.915 2.00e+07 ga 186644 ?-? 6.608 6.727 2.00e+07 ga 725704 ?-? 4.238 1.210 1.99e+07 ga 557220 ?-? 4.945 9.101 1.98e+07 ga 498014 ?-? 5.167 8.348 1.97e+07 ga 592805 ?-? 3.942 7.832 1.96e+07 ga 652290 ?-? 1.981 8.384 1.96e+07 ga 623934 ?-? 5.220 8.656 1.91e+07 ga 543878 ?-? 1.535 1.838 1.89e+07 ga 202868 ?-? 4.745 9.215 1.88e+07 ga 602320 ?-? 5.515 10.364 1.86e+07 ga 455954 ?-? 4.154 9.125 1.85e+07 ga 615115 ?-? 1.851 7.325 1.85e+07 ga 630262 ?-? 1.515 4.125 1.79e+07 ga 436058 ?-? 5.176 9.354 1.79e+07 ga 614288 ?-? 1.838 3.722 1.77e+07 ga 353470 ?-? 1.955 2.291 1.76e+07 ga 1 ?-? 5.606 8.807 1.73e+07 ga 745554 ?-? 4.220 8.427 1.72e+07 ga 555726 ?-? 1.089 0.809 1.71e+07 ga 324916 ?-? 1.772 0.846 1.70e+07 ga 383049 ?-? 4.940 1.345 1.68e+07 ga 635076 ?-? 3.318 8.192 1.67e+07 ga 645702 ?-? 4.978 7.577 1.66e+07 ga 430017 ?-? 1.760 0.911 1.65e+07 ga 374508 ?-? 1.299 3.980 1.64e+07 ga 515995 ?-? 5.140 8.512 1.62e+07 ga 704928 ?-? 5.653 9.117 1.60e+07 ga 401020 ?-? 1.300 0.756 1.58e+07 ga 445430 ?-? 1.630 1.984 1.56e+07 ga 279420 ?-? 8.379 4.168 1.55e+07 ga 1 ?-? 1.969 0.818 1.52e+07 ga 458286 ?-? 6.931 7.146 1.49e+07 ga 276342 ?-? 4.306 1.197 1.49e+07 ga 506094 ?-? 5.369 9.090 1.48e+07 ga 390121 ?-? 5.220 5.819 1.48e+07 ga 390722 ?-? 1.263 3.847 1.47e+07 ga 466504 ?-? 1.297 8.063 1.47e+07 ga 769614 ?-? 1.853 3.812 1.46e+07 ga 1 ?-? 1.079 0.783 1.43e+07 ga 419012 ?-? 4.449 2.955 1.42e+07 ga 344062 ?-? 1.411 1.997 1.42e+07 ga 184210 ?-? 1.188 3.320 1.42e+07 ga 370232 ?-? 3.778 1.000 1.40e+07 ga 489226 ?-? 7.313 10.107 1.39e+07 ga 850218 ?-? 4.677 7.962 1.36e+07 ga 506146 ?-? 0.810 0.551 1.35e+07 ga 321174 ?-? 3.099 0.537 1.35e+07 ga 553191 ?-? 4.827 8.575 1.35e+07 ga 491416 ?-? 5.819 8.998 1.32e+07 ga 537716 ?-? 6.732 7.327 1.31e+07 ga 723427 ?-? 4.268 1.916 1.29e+07 ga 1 ?-? 3.624 0.912 1.27e+07 ga 510134 ?-? 1.186 8.299 1.26e+07 ga 548225 ?-? 3.834 0.988 1.24e+07 ga 429278 ?-? 2.958 8.310 1.23e+07 ga 487560 ?-? 3.952 7.894 1.23e+07 ga 318778 ?-? 0.863 0.553 1.23e+07 ga 393499 ?-? 1.947 7.963 1.23e+07 ga 315868 ?-? 1.761 7.317 1.22e+07 ga 389834 ?-? 1.234 3.709 1.22e+07 ga 465302 ?-? 1.839 4.065 1.21e+07 ga 212622 ?-? 1.852 9.163 1.21e+07 ga 628638 ?-? 7.023 7.877 1.21e+07 ga 437588 ?-? 1.626 2.676 1.20e+07 ga 1 ?-? 1.515 8.361 1.19e+07 ga 654234 ?-? 4.596 8.599 1.19e+07 ga 470812 ?-? 1.377 0.757 1.19e+07 ga 326961 ?-? 4.125 1.010 1.19e+07 ga 536270 ?-? 5.281 7.895 1.17e+07 ga 410778 ?-? 4.294 3.317 1.17e+07 ga 294919 ?-? 4.259 1.140 1.17e+07 ga 441830 ?-? 1.986 7.154 1.17e+07 ga 228500 ?-? 0.486 0.369 1.16e+07 ga 313006 ?-? 0.059 -0.372 1.16e+07 ga 522758 ?-? 1.760 8.510 1.15e+07 ga 348732 ?-? 4.746 3.935 1.14e+07 ga 410249 ?-? 3.851 0.494 1.13e+07 ga 483502 ?-? 6.605 7.621 1.13e+07 ga 374212 ?-? 4.218 7.876 1.12e+07 ga 494602 ?-? 4.307 5.819 1.11e+07 ga 392117 ?-? 1.410 0.893 1.11e+07 ga 648612 ?-? 1.345 0.539 1.10e+07 ga 401297 ?-? 6.738 6.899 1.10e+07 ga 208614 ?-? 3.185 7.816 1.10e+07 ga 338059 ?-? 2.202 4.125 1.09e+07 ga 421041 ?-? 0.802 0.468 1.09e+07 ga 291824 ?-? 1.328 1.841 1.08e+07 ga 251214 ?-? 0.857 0.488 1.08e+07 ga 462036 ?-? 4.759 3.042 1.08e+07 ga 1 ?-? 4.944 0.491 1.08e+07 ga 366295 ?-? 3.369 7.623 1.06e+07 ga 331278 ?-? 4.766 8.297 1.06e+07 ga 437054 ?-? 4.464 1.414 1.06e+07 ga 285500 ?-? 3.282 7.816 1.05e+07 ga 297232 ?-? 1.402 2.077 1.05e+07 ga 131594 ?-? 1.357 1.003 1.04e+07 ga 193642 ?-? 0.757 0.551 1.04e+07 ga 422242 ?-? 3.043 8.298 1.03e+07 ga 346104 ?-? 3.320 0.542 1.02e+07 ga 292393 ?-? 7.079 7.817 1.02e+07 ga 210356 ?-? 1.776 8.177 1.02e+07 ga 206610 ?-? 3.134 9.215 1.02e+07 ga 275544 ?-? 1.971 9.101 1.01e+07 ga 230748 ?-? 1.691 9.177 1.01e+07 ga 349886 ?-? 0.486 -1.133 1.01e+07 ga 92427 ?-? 3.392 7.152 1.01e+07 ga 280714 ?-? 1.284 0.993 1.01e+07 ga 162190 ?-? 4.747 8.100 1.01e+07 ga 350036 ?-? 1.774 0.873 1.00e+07 ga 410084 ?-? 0.795 0.428 1.00e+07 ga 224572 ?-? 6.991 0.549 1.00e+07 ga 369650 ?-? 4.977 5.654 1.00e+07 ga 247746 ?-? 1.970 0.990 9.96e+06 ga 254734 ?-? 4.522 0.063 9.93e+06 ga 216185 ?-? 4.676 3.852 9.84e+06 ga 311818 ?-? 3.934 0.470 9.84e+06 ga 437454 ?-? 8.062 8.298 9.83e+06 ga 473712 ?-? 1.851 8.384 9.78e+06 ga 336580 ?-? 4.522 0.365 9.70e+06 ga 365086 ?-? 4.160 7.327 9.69e+06 ga 328199 ?-? 1.234 4.036 9.68e+06 ga 337730 ?-? 0.365 -0.367 9.64e+06 ga 484619 ?-? 4.941 8.494 9.61e+06 ga 433562 ?-? 4.303 9.504 9.60e+06 ga 298460 ?-? 2.756 7.152 9.59e+06 ga 203678 ?-? 0.910 7.317 9.54e+06 ga 484650 ?-? 1.843 9.504 9.38e+06 ga 300174 ?-? 1.457 0.759 9.32e+06 ga 269212 ?-? 1.542 0.784 9.30e+06 ga 200238 ?-? 4.761 2.988 9.20e+06 ga 1 ?-? 3.320 9.163 9.20e+06 ga 359482 ?-? 6.884 7.553 9.09e+06 ga 294108 ?-? 0.804 0.492 8.98e+06 ga 386282 ?-? 2.847 8.510 8.97e+06 ga 279690 ?-? 2.103 7.387 8.87e+06 ga 219241 ?-? 0.846 0.366 8.84e+06 ga 299430 ?-? 4.597 2.272 8.83e+06 ga 1 ?-? 1.196 5.819 8.82e+06 ga 314088 ?-? 1.420 0.817 8.79e+06 ga 251262 ?-? 4.671 8.382 8.74e+06 ga 221813 ?-? 1.001 5.516 8.73e+06 ga 267034 ?-? 4.315 0.816 8.66e+06 ga 336367 ?-? 8.495 1.010 8.64e+06 ga 297590 ?-? 2.954 4.053 8.61e+06 ga 154082 ?-? 5.167 9.110 8.54e+06 ga 272640 ?-? 4.154 0.871 8.53e+06 ga 313951 ?-? 2.256 7.484 8.52e+06 ga 271123 ?-? 7.622 7.816 8.47e+06 ga 289182 ?-? 5.167 0.989 8.47e+06 ga 333770 ?-? 4.307 8.998 8.46e+06 ga 377764 ?-? 4.159 9.173 8.43e+06 ga 287288 ?-? 1.408 0.870 8.33e+06 ga 165860 ?-? 2.217 4.184 8.28e+06 ga 102096 ?-? 4.211 2.005 8.26e+06 ga 106665 ?-? 2.730 8.964 8.24e+06 ga 285807 ?-? 4.220 8.513 8.15e+06 ga 353072 ?-? 6.738 0.759 8.08e+06 ga 346054 ?-? 1.346 4.031 7.92e+06 ga 200106 ?-? 2.212 4.054 7.86e+06 ga 233157 ?-? 7.386 7.833 7.85e+06 ga 265868 ?-? 0.490 9.104 7.85e+06 ga 231728 ?-? 3.365 6.729 7.82e+06 ga 187012 ?-? 1.980 6.994 7.80e+06 ga 207196 ?-? 4.361 2.580 7.78e+06 ga 1 ?-? 1.357 2.039 7.76e+06 ga 119741 ?-? 9.115 9.299 7.75e+06 ga 178421 ?-? 3.358 0.552 7.74e+06 ga 251108 ?-? 0.365 0.066 7.74e+06 ga 245334 ?-? 4.212 1.411 7.73e+06 ga 166922 ?-? 3.844 8.362 7.64e+06 ga 189392 ?-? 1.909 7.858 7.63e+06 ga 161032 ?-? 3.724 6.986 7.61e+06 ga 306946 ?-? 1.421 1.002 7.59e+06 ga 319818 ?-? 0.549 0.362 7.56e+06 ga 170674 ?-? 4.827 1.212 7.56e+06 ga 380370 ?-? 6.990 8.384 7.55e+06 ga 343764 ?-? 1.326 3.724 7.54e+06 ga 82452 ?-? 1.635 2.032 7.45e+06 ga 104315 ?-? 4.977 2.906 7.42e+06 ga 1 ?-? 4.735 1.263 7.38e+06 ga 332053 ?-? 1.345 7.342 7.37e+06 ga 320924 ?-? 7.319 8.509 7.32e+06 ga 387757 ?-? 4.396 1.141 7.30e+06 ga 345780 ?-? 7.210 8.795 7.26e+06 ga 239034 ?-? 0.364 8.348 7.26e+06 ga 244196 ?-? 1.086 1.513 7.26e+06 ga 211360 ?-? 3.779 7.391 7.25e+06 ga 1 ?-? 3.283 0.491 7.22e+06 ga 206246 ?-? 3.624 0.802 7.21e+06 ga 325991 ?-? 1.225 1.704 7.12e+06 ga 92619 ?-? 6.606 0.491 7.11e+06 ga 289470 ?-? 1.008 7.341 7.07e+06 ga 287676 ?-? 7.165 8.385 7.05e+06 ga 354112 ?-? 4.315 5.608 7.05e+06 ga 196377 ?-? 4.524 -0.368 7.04e+06 ga 270644 ?-? 4.214 1.709 7.01e+06 ga 101374 ?-? 1.979 2.675 6.97e+06 ga 1 ?-? 1.224 1.010 6.95e+06 ga 165674 ?-? 4.239 8.575 6.95e+06 ga 226018 ?-? 1.456 8.755 6.92e+06 ga 167666 ?-? 7.818 10.364 6.89e+06 ga 183040 ?-? 2.209 7.483 6.88e+06 ga 286952 ?-? 4.154 0.843 6.83e+06 ga 286358 ?-? 2.952 8.963 6.82e+06 ga 255666 ?-? 4.333 3.781 6.81e+06 ga 131856 ?-? 4.518 1.379 6.81e+06 ga 126485 ?-? 4.745 2.114 6.78e+06 ga 93457 ?-? 4.364 2.725 6.78e+06 ga 150240 ?-? 4.214 7.394 6.77e+06 ga 1 ?-? 2.871 9.125 6.73e+06 ga 129253 ?-? 1.357 1.907 6.73e+06 ga 134612 ?-? 3.100 0.493 6.67e+06 ga 246943 ?-? 2.103 6.673 6.67e+06 ga 235744 ?-? 4.030 7.342 6.67e+06 ga 275464 ?-? 6.983 7.316 6.59e+06 ga 274448 ?-? 7.166 8.297 6.55e+06 ga 314264 ?-? 4.616 2.687 6.54e+06 ga 1 ?-? 5.819 7.194 6.52e+06 ga 221708 ?-? 5.141 1.457 6.50e+06 ga 81484 ?-? 4.735 3.850 6.46e+06 ga 140286 ?-? 0.757 0.366 6.43e+06 ga 238958 ?-? 4.747 8.378 6.41e+06 ga 211048 ?-? 4.826 4.238 6.39e+06 ga 201803 ?-? 4.160 6.731 6.39e+06 ga 211022 ?-? 1.852 8.310 6.37e+06 ga 308552 ?-? 2.115 8.382 6.34e+06 ga 174194 ?-? 1.346 0.492 6.30e+06 ga 293274 ?-? 7.831 8.177 6.26e+06 ga 162776 ?-? 8.348 0.988 6.25e+06 ga 265948 ?-? 3.386 7.185 6.25e+06 ga 126738 ?-? 3.429 5.242 6.24e+06 ga 109664 ?-? 1.186 6.995 6.23e+06 ga 216375 ?-? 4.294 6.991 6.22e+06 ga 189496 ?-? 4.464 1.548 6.19e+06 ga 74021 ?-? 2.112 4.174 6.19e+06 ga 57974 ?-? 3.972 8.063 6.19e+06 ga 292362 ?-? 4.980 2.045 6.18e+06 ga 122592 ?-? 1.479 2.045 6.17e+06 ga 75430 ?-? 3.389 5.369 6.16e+06 ga 110593 ?-? 1.851 3.971 6.11e+06 ga 128826 ?-? 4.946 -1.138 6.10e+06 ga 1 ?-? 1.625 0.789 6.09e+06 ga 121137 ?-? 5.515 9.091 6.07e+06 ga 144697 ?-? 7.484 8.191 6.05e+06 ga 285827 ?-? 2.611 7.577 6.04e+06 ga 135796 ?-? 2.986 8.299 6.03e+06 ga 246486 ?-? 1.296 8.296 5.99e+06 ga 264286 ?-? 5.220 1.197 5.99e+06 ga 206961 ?-? 1.906 9.504 5.98e+06 ga 164026 ?-? 1.957 0.780 5.95e+06 ga 125529 ?-? 3.321 7.163 5.93e+06 ga 159382 ?-? 6.777 7.075 5.92e+06 ga 161742 ?-? 1.550 0.842 5.91e+06 ga 94916 ?-? 3.951 9.504 5.89e+06 ga 215546 ?-? 1.187 8.063 5.89e+06 ga 266794 ?-? 4.031 8.296 5.88e+06 ga 308204 ?-? 1.417 2.972 5.88e+06 ga 94409 ?-? 4.406 7.026 5.87e+06 ga 184748 ?-? 1.087 7.025 5.86e+06 ga 203283 ?-? 2.254 8.192 5.86e+06 ga 171467 ?-? 3.282 10.363 5.85e+06 ga 133682 ?-? 1.855 0.755 5.84e+06 ga 175277 ?-? 1.459 8.512 5.83e+06 ga 207530 ?-? 1.515 7.024 5.83e+06 ga 208258 ?-? 1.615 3.716 5.83e+06 ga 73696 ?-? 2.532 8.599 5.79e+06 ga 190933 ?-? 5.220 1.912 5.78e+06 ga 68662 ?-? 1.546 7.211 5.76e+06 ga 152758 ?-? 7.484 9.177 5.73e+06 ga 266222 ?-? 1.414 3.106 5.72e+06 ga 89300 ?-? 4.464 0.895 5.71e+06 ga 253256 ?-? 1.001 10.364 5.67e+06 ga 142456 ?-? 0.551 -1.132 5.66e+06 ga 122210 ?-? 4.979 2.366 5.64e+06 ga 1 ?-? 4.744 1.982 5.62e+06 ga 109382 ?-? 2.846 4.179 5.62e+06 ga 142946 ?-? 1.567 1.049 5.60e+06 ga 107108 ?-? 5.140 1.730 5.59e+06 ga 88669 ?-? 1.635 2.763 5.58e+06 ga 92283 ?-? 4.599 2.614 5.57e+06 ga 1 ?-? 3.362 6.608 5.57e+06 ga 155335 ?-? 3.370 5.246 5.57e+06 ga 63426 ?-? 4.452 8.311 5.57e+06 ga 296481 ?-? 1.298 0.858 5.56e+06 ga 123898 ?-? -0.368 8.359 5.55e+06 ga 192453 ?-? 3.710 4.029 5.50e+06 ga 210387 ?-? 1.413 7.212 5.50e+06 ga 171608 ?-? 7.078 0.469 5.49e+06 ga 109834 ?-? 8.310 8.963 5.49e+06 ga 273380 ?-? 4.032 7.167 5.48e+06 ga 259913 ?-? 0.846 9.125 5.47e+06 ga 1 ?-? 2.532 4.185 5.46e+06 ga 55764 ?-? 2.674 8.384 5.45e+06 ga 269874 ?-? 1.762 3.101 5.45e+06 ga 129960 ?-? 8.510 9.177 5.44e+06 ga 272784 ?-? 1.195 0.537 5.44e+06 ga 50712 ?-? 1.762 3.626 5.43e+06 ga 77529 ?-? 1.548 0.872 5.43e+06 ga 178861 ?-? 7.392 7.875 5.42e+06 ga 219482 ?-? 1.343 9.354 5.39e+06 ga 181562 ?-? 6.536 7.079 5.38e+06 ga 91824 ?-? 6.360 7.151 5.38e+06 ga 119092 ?-? 3.186 0.492 5.38e+06 ga 160480 ?-? 1.853 6.732 5.36e+06 ga 210290 ?-? 4.945 3.286 5.36e+06 ga 87419 ?-? 0.756 6.988 5.35e+06 ga 236058 ?-? 4.158 8.178 5.33e+06 ga 150957 ?-? 0.537 8.385 5.33e+06 ga 313127 ?-? 2.045 9.098 5.31e+06 ga 138720 ?-? 1.312 1.870 5.30e+06 ga 112578 ?-? 4.947 0.803 5.28e+06 ga 1 ?-? 2.612 3.780 5.27e+06 ga 77574 ?-? 2.844 8.599 5.27e+06 ga 206920 ?-? 3.349 0.490 5.26e+06 ga 136404 ?-? 1.693 3.729 5.23e+06 ga 123090 ?-? 7.311 9.214 5.21e+06 ga 202334 ?-? 6.334 6.737 5.20e+06 ga 87308 ?-? 0.490 8.998 5.20e+06 ga 196708 ?-? 8.996 9.128 5.20e+06 ga 133673 ?-? 1.534 3.730 5.19e+06 ga 103520 ?-? 2.505 8.575 5.19e+06 ga 131018 ?-? 5.370 2.078 5.17e+06 ga 1 ?-? 3.835 9.117 5.16e+06 ga 165089 ?-? 2.025 5.607 5.15e+06 ga 88558 ?-? 4.303 1.436 5.15e+06 ga 110266 ?-? 4.305 7.894 5.15e+06 ga 148070 ?-? 2.254 4.063 5.14e+06 ga 147934 ?-? 3.942 8.178 5.14e+06 ga 149564 ?-? 1.617 1.001 5.14e+06 ga 125204 ?-? 7.191 0.492 5.10e+06 ga 238074 ?-? 3.626 7.317 5.10e+06 ga 235622 ?-? 8.192 9.162 5.08e+06 ga 288236 ?-? 5.239 2.871 5.05e+06 ga 1 ?-? 4.164 0.436 5.03e+06 ga 67366 ?-? 1.343 7.166 5.03e+06 ga 305454 ?-? 3.184 10.363 5.01e+06 ga 53880 ?-? 4.977 2.512 5.01e+06 ga 1 ?-? 2.846 6.363 4.99e+06 ga 81972 ?-? 1.931 5.606 4.98e+06 ga 145071 ?-? 5.242 9.123 4.97e+06 ga 153192 ?-? 2.046 1.000 4.94e+06 ga 104427 ?-? 1.261 7.860 4.91e+06 ga 140446 ?-? 3.100 7.166 4.90e+06 ga 234084 ?-? 8.311 9.164 4.90e+06 ga 223029 ?-? 3.368 9.214 4.89e+06 ga 120167 ?-? 4.614 2.100 4.88e+06 ga 1 ?-? 1.912 4.159 4.88e+06 ga 1 ?-? 4.362 8.963 4.86e+06 ga 249468 ?-? 0.901 0.491 4.86e+06 ga 234778 ?-? 2.104 3.815 4.86e+06 ga 66642 ?-? 4.186 7.875 4.85e+06 ga 164424 ?-? 2.046 8.382 4.83e+06 ga 130331 ?-? 2.758 0.491 4.83e+06 ga 159543 ?-? 4.447 8.174 4.83e+06 ga 88618 ?-? 7.194 8.998 4.81e+06 ga 203394 ?-? 4.052 7.483 4.81e+06 ga 217350 ?-? 8.356 8.600 4.80e+06 ga 142088 ?-? 5.221 2.032 4.78e+06 ga 68938 ?-? 1.716 8.132 4.77e+06 ga 106012 ?-? 0.760 0.465 4.76e+06 ga 231548 ?-? 7.153 0.494 4.76e+06 ga 137808 ?-? 5.369 9.122 4.75e+06 ga 130714 ?-? 1.852 0.872 4.75e+06 ga 126728 ?-? 8.755 0.816 4.74e+06 ga 181093 ?-? 8.362 4.122 4.73e+06 ga 122468 ?-? 4.274 2.064 4.72e+06 ga 142662 ?-? 1.773 0.759 4.72e+06 ga 107384 ?-? 8.656 8.809 4.72e+06 ga 162490 ?-? 7.385 8.964 4.71e+06 ga 237386 ?-? 3.946 0.872 4.69e+06 ga 105924 ?-? 0.058 8.349 4.68e+06 ga 119510 ?-? 1.859 2.677 4.68e+06 ga 1 ?-? 1.849 0.842 4.68e+06 ga 138230 ?-? 3.187 5.650 4.68e+06 ga 112286 ?-? 3.380 7.816 4.67e+06 ga 89739 ?-? 7.076 0.493 4.66e+06 ga 119767 ?-? 5.138 1.909 4.64e+06 ga 109167 ?-? 4.978 1.992 4.63e+06 ga 83803 ?-? 3.391 9.090 4.63e+06 ga 103944 ?-? 5.284 3.032 4.62e+06 ga 1 ?-? 3.138 7.623 4.62e+06 ga 121870 ?-? 1.839 0.794 4.61e+06 ga 71787 ?-? 7.200 7.819 4.59e+06 ga 120142 ?-? 1.345 3.102 4.59e+06 ga 153300 ?-? 5.221 7.194 4.57e+06 ga 105506 ?-? 0.762 0.489 4.57e+06 ga 227240 ?-? 8.179 0.870 4.56e+06 ga 198586 ?-? 4.299 2.719 4.55e+06 ga 65764 ?-? 7.023 8.361 4.55e+06 ga 255477 ?-? 4.520 1.309 4.54e+06 ga 101962 ?-? 1.625 7.155 4.53e+06 ga 125645 ?-? 5.606 8.756 4.53e+06 ga 128163 ?-? 1.624 6.990 4.52e+06 ga 95558 ?-? 4.273 2.148 4.51e+06 ga 106758 ?-? 1.854 4.156 4.51e+06 ga 150940 ?-? 3.134 7.309 4.48e+06 ga 202356 ?-? 7.154 9.121 4.47e+06 ga 118836 ?-? 4.222 1.179 4.47e+06 ga 141316 ?-? -1.139 8.654 4.47e+06 ga 110741 ?-? 6.734 0.553 4.46e+06 ga 167476 ?-? 4.300 7.859 4.45e+06 ga 77375 ?-? 4.519 1.455 4.43e+06 ga 115216 ?-? 7.075 0.544 4.37e+06 ga 84029 ?-? 2.273 7.577 4.37e+06 ga 96598 ?-? 2.848 6.730 4.36e+06 ga 103034 ?-? 7.004 7.818 4.34e+06 ga 72390 ?-? 8.656 0.802 4.34e+06 ga 151828 ?-? 4.827 9.298 4.33e+06 ga 147324 ?-? 1.774 3.810 4.32e+06 ga 92588 ?-? 2.757 7.190 4.31e+06 ga 89650 ?-? 2.757 9.126 4.29e+06 ga 119222 ?-? 3.812 9.162 4.26e+06 ga 218888 ?-? 3.389 0.540 4.24e+06 ga 159215 ?-? 4.737 2.599 4.23e+06 ga 1 ?-? 4.947 3.195 4.21e+06 ga 67860 ?-? 3.185 7.622 4.19e+06 ga 140770 ?-? 3.321 8.298 4.18e+06 ga 225200 ?-? 2.449 7.983 4.18e+06 ga 147518 ?-? 4.355 7.390 4.18e+06 ga 1 ?-? 4.277 2.037 4.15e+06 ga 87281 ?-? 2.684 7.386 4.15e+06 ga 91890 ?-? 8.513 8.754 4.15e+06 ga 106238 ?-? 1.227 0.914 4.13e+06 ga 127466 ?-? 1.303 0.552 4.13e+06 ga 167452 ?-? 1.904 9.089 4.12e+06 ga 117014 ?-? 4.296 8.191 4.11e+06 ga 212275 ?-? 2.202 8.495 4.11e+06 ga 187230 ?-? 1.344 0.917 4.10e+06 ga 116034 ?-? 2.601 9.080 4.09e+06 ga 98959 ?-? 2.850 6.606 4.09e+06 ga 87300 ?-? 4.941 0.562 4.08e+06 ga 50362 ?-? 1.689 4.155 4.06e+06 ga 119864 ?-? 1.310 0.888 4.04e+06 ga 158653 ?-? 3.372 9.295 4.03e+06 ga 75962 ?-? 1.345 8.494 4.01e+06 ga 234021 ?-? 3.389 7.079 3.99e+06 ga 100342 ?-? 5.221 9.090 3.98e+06 ga 95078 ?-? 1.526 9.176 3.97e+06 ga 152076 ?-? 1.551 0.897 3.96e+06 ga 120401 ?-? 1.832 0.917 3.95e+06 ga 80279 ?-? 1.776 4.150 3.94e+06 ga 81195 ?-? 1.924 0.843 3.93e+06 ga 76676 ?-? 0.994 9.093 3.92e+06 ga 130562 ?-? 2.939 7.588 3.89e+06 ga 1 ?-? 6.673 7.387 3.87e+06 ga 127404 ?-? 1.467 1.858 3.86e+06 ga 95287 ?-? 3.849 7.078 3.86e+06 ga 1 ?-? 0.795 9.177 3.86e+06 ga 130566 ?-? 1.423 9.097 3.85e+06 ga 76250 ?-? 1.568 1.017 3.84e+06 ga 76457 ?-? 1.185 7.154 3.84e+06 ga 154615 ?-? 3.708 8.297 3.84e+06 ga 175002 ?-? 1.977 3.973 3.83e+06 ga 76834 ?-? 2.440 4.061 3.82e+06 ga 93824 ?-? 5.242 -0.370 3.82e+06 ga 63468 ?-? 0.467 8.806 3.82e+06 ga 176840 ?-? 4.316 1.089 3.78e+06 ga 71407 ?-? 1.411 8.135 3.78e+06 ga 109422 ?-? 1.229 3.098 3.77e+06 ga 74625 ?-? 2.849 9.177 3.77e+06 ga 113815 ?-? 2.597 5.280 3.77e+06 ga 109252 ?-? 1.197 0.486 3.76e+06 ga 73598 ?-? 1.405 7.877 3.76e+06 ga 72506 ?-? 2.846 0.552 3.73e+06 ga 78188 ?-? 1.979 8.356 3.72e+06 ga 102133 ?-? 7.398 7.575 3.72e+06 ga 90508 ?-? 2.580 8.963 3.72e+06 ga 121838 ?-? 1.524 4.162 3.71e+06 ga 144030 ?-? 2.905 7.818 3.70e+06 ga 102451 ?-? 2.049 7.858 3.70e+06 ga 101205 ?-? 0.844 -0.368 3.70e+06 ga 172458 ?-? 1.184 0.890 3.68e+06 ga 118551 ?-? 5.139 7.895 3.68e+06 ga 97415 ?-? 3.381 0.494 3.67e+06 ga 159790 ?-? 4.940 9.356 3.67e+06 ga 182920 ?-? 4.746 7.309 3.63e+06 ga 238234 ?-? 2.759 5.370 3.63e+06 ga 66924 ?-? 2.152 0.846 3.62e+06 ga 72000 ?-? 1.193 8.097 3.61e+06 ga 97496 ?-? 4.309 0.846 3.60e+06 ga 122360 ?-? 4.045 8.311 3.59e+06 ga 186528 ?-? 4.788 8.375 3.59e+06 ga 107868 ?-? 5.281 9.077 3.58e+06 ga 144712 ?-? 1.912 1.007 3.58e+06 ga 80847 ?-? 4.465 7.211 3.57e+06 ga 158207 ?-? 2.900 8.577 3.56e+06 ga 95532 ?-? 2.262 3.626 3.55e+06 ga 109640 ?-? 0.859 9.095 3.55e+06 ga 67312 ?-? 4.950 8.655 3.55e+06 ga 71328 ?-? 3.027 9.082 3.55e+06 ga 83016 ?-? 1.344 7.146 3.54e+06 ga 145858 ?-? 8.791 9.505 3.53e+06 ga 102228 ?-? 2.757 0.537 3.53e+06 ga 128628 ?-? 7.863 8.358 3.52e+06 ga 60554 ?-? 6.545 0.547 3.51e+06 ga 65162 ?-? 2.138 7.856 3.50e+06 ga 125983 ?-? 1.372 8.511 3.49e+06 ga 100070 ?-? 3.358 8.509 3.49e+06 ga 135148 ?-? 1.230 7.165 3.48e+06 ga 63828 ?-? 3.099 0.910 3.46e+06 ga 122607 ?-? 3.937 8.101 3.46e+06 ga 101654 ?-? 4.126 8.494 3.46e+06 ga 189700 ?-? 4.600 7.579 3.46e+06 ga 75618 ?-? 1.544 6.985 3.46e+06 ga 99668 ?-? 3.186 6.608 3.44e+06 ga 113251 ?-? 1.838 8.794 3.43e+06 ga 90810 ?-? 7.156 9.353 3.42e+06 ga 72393 ?-? 4.521 0.756 3.41e+06 ga 157974 ?-? 0.870 3.810 3.41e+06 ga 57223 ?-? 0.884 0.467 3.40e+06 ga 104668 ?-? 3.810 0.756 3.39e+06 ga 118196 ?-? 5.243 9.216 3.36e+06 ga 121387 ?-? 4.067 9.504 3.36e+06 ga 170074 ?-? 1.480 8.659 3.34e+06 ga 79315 ?-? 2.001 5.373 3.33e+06 ga 91651 ?-? 5.819 8.656 3.33e+06 ga 110102 ?-? -0.369 7.320 3.32e+06 ga 114240 ?-? 1.704 7.878 3.30e+06 ga 66272 ?-? 4.735 8.356 3.27e+06 ga 166302 ?-? 6.608 7.812 3.27e+06 ga 88843 ?-? 4.312 9.098 3.26e+06 ga 158791 ?-? 4.618 7.386 3.26e+06 ga 148030 ?-? 2.019 8.426 3.25e+06 ga 49056 ?-? 4.525 8.754 3.25e+06 ga 84116 ?-? 5.818 8.095 3.24e+06 ga 110526 ?-? 3.032 1.263 3.23e+06 ga 116624 ?-? 4.945 10.359 3.22e+06 ga 96990 ?-? 3.283 5.649 3.21e+06 ga 64680 ?-? 6.550 7.819 3.21e+06 ga 62161 ?-? 3.325 6.744 3.20e+06 ga 127458 ?-? 6.781 7.188 3.19e+06 ga 100686 ?-? 1.945 9.354 3.19e+06 ga 73127 ?-? 5.177 7.961 3.18e+06 ga 128228 ?-? 6.993 0.467 3.18e+06 ga 87758 ?-? 3.812 6.989 3.17e+06 ga 98917 ?-? 4.526 5.245 3.17e+06 ga 97673 ?-? 2.118 9.214 3.17e+06 ga 70004 ?-? 5.521 7.397 3.17e+06 ga 81407 ?-? 5.142 8.134 3.16e+06 ga 127966 ?-? 5.651 7.814 3.15e+06 ga 102772 ?-? 4.676 1.927 3.15e+06 ga 1 ?-? 2.672 6.990 3.12e+06 ga 103725 ?-? 2.220 8.380 3.12e+06 ga 54938 ?-? 0.759 -0.370 3.11e+06 ga 70722 ?-? 5.607 8.429 3.10e+06 ga 105892 ?-? 1.853 8.181 3.09e+06 ga 75312 ?-? 3.850 0.804 3.08e+06 ga 126668 ?-? 4.679 8.998 3.07e+06 ga 156872 ?-? 1.513 0.814 3.07e+06 ga 72488 ?-? 1.377 8.756 3.07e+06 ga 101032 ?-? 1.472 4.069 3.07e+06 ga 52904 ?-? 5.372 7.155 3.07e+06 ga 80090 ?-? 4.263 7.211 3.07e+06 ga 56665 ?-? 1.297 3.953 3.06e+06 ga 221080 ?-? -0.369 10.106 3.05e+06 ga 205029 ?-? 1.754 0.492 3.03e+06 ga 102482 ?-? 5.220 1.475 3.03e+06 ga 51335 ?-? 9.096 10.364 3.03e+06 ga 75448 ?-? 4.945 0.866 3.03e+06 ga 1 ?-? 1.237 7.878 3.02e+06 ga 103925 ?-? 4.748 1.196 3.02e+06 ga 78703 ?-? 4.947 1.006 3.01e+06 ga 102806 ?-? 1.349 8.652 3.00e+06 ga 61345 ?-? 2.738 7.389 3.00e+06 ga 63706 ?-? 1.850 0.550 3.00e+06 ga 110786 ?-? 1.213 9.299 2.99e+06 ga 124154 ?-? 1.524 1.878 2.97e+06 ga 89223 ?-? 4.749 8.806 2.97e+06 ga 150454 ?-? 4.033 1.013 2.97e+06 ga 66962 ?-? 1.086 9.101 2.96e+06 ga 50294 ?-? 1.298 0.793 2.95e+06 ga 80218 ?-? 3.725 7.317 2.91e+06 ga 74488 ?-? 4.314 2.146 2.91e+06 ga 105022 ?-? 4.124 7.343 2.90e+06 ga 90940 ?-? 2.688 0.782 2.90e+06 ga 128722 ?-? 5.246 3.146 2.89e+06 ga 1 ?-? 4.404 7.876 2.89e+06 ga 79490 ?-? 2.043 5.509 2.89e+06 ga 48513 ?-? 4.313 0.786 2.88e+06 ga 130935 ?-? 4.764 7.341 2.88e+06 ga 141544 ?-? 4.313 1.966 2.88e+06 ga 91616 ?-? 2.756 7.080 2.88e+06 ga 65751 ?-? 4.317 1.407 2.87e+06 ga 61282 ?-? 2.901 7.158 2.87e+06 ga 76614 ?-? 4.747 0.469 2.86e+06 ga 109048 ?-? 1.850 0.364 2.86e+06 ga 106220 ?-? 3.366 7.311 2.85e+06 ga 112486 ?-? 4.307 2.366 2.85e+06 ga 1 ?-? 3.979 8.296 2.85e+06 ga 62276 ?-? 2.217 3.618 2.84e+06 ga 48519 ?-? 1.314 8.754 2.84e+06 ga 72820 ?-? 1.523 9.506 2.83e+06 ga 114658 ?-? 2.078 7.152 2.80e+06 ga 56004 ?-? 2.036 0.785 2.79e+06 ga 63784 ?-? 6.546 7.187 2.78e+06 ga 51096 ?-? 3.363 9.171 2.78e+06 ga 85698 ?-? 0.992 9.119 2.78e+06 ga 80366 ?-? 5.169 0.493 2.77e+06 ga 121840 ?-? 6.603 7.189 2.77e+06 ga 63742 ?-? 3.778 5.515 2.77e+06 ga 73170 ?-? 4.158 7.482 2.77e+06 ga 48918 ?-? 4.772 6.924 2.76e+06 ga 64862 ?-? 8.757 0.761 2.76e+06 ga 144368 ?-? 0.434 1.528 2.75e+06 ga 63012 ?-? 4.263 8.384 2.73e+06 ga 70976 ?-? 6.729 0.492 2.72e+06 ga 160640 ?-? 3.438 9.125 2.72e+06 ga 54594 ?-? 1.304 0.364 2.71e+06 ga 99376 ?-? 0.494 -0.366 2.71e+06 ga 145502 ?-? 4.760 3.323 2.71e+06 ga 59618 ?-? 4.978 9.354 2.71e+06 ga 84655 ?-? 2.682 6.673 2.71e+06 ga 133596 ?-? 3.138 9.294 2.70e+06 ga 1 ?-? 2.063 0.938 2.70e+06 ga 119170 ?-? 1.198 9.123 2.69e+06 ga 60148 ?-? 1.910 8.513 2.69e+06 ga 90809 ?-? 2.137 9.121 2.68e+06 ga 49918 ?-? 1.858 7.159 2.68e+06 ga 56588 ?-? 3.969 8.385 2.67e+06 ga 113608 ?-? 8.346 9.113 2.67e+06 ga 64192 ?-? 2.604 0.992 2.67e+06 ga 52288 ?-? 2.153 5.607 2.66e+06 ga 46544 ?-? 3.835 1.211 2.66e+06 ga 77567 ?-? 1.500 7.889 2.63e+06 ga 56313 ?-? 1.926 0.898 2.62e+06 ga 49057 ?-? 1.988 0.908 2.62e+06 ga 67416 ?-? 4.176 8.598 2.61e+06 ga 98724 ?-? 8.509 0.805 2.61e+06 ga 116409 ?-? 8.349 9.083 2.60e+06 ga 78712 ?-? 4.268 7.855 2.59e+06 ga 175840 ?-? 0.794 6.989 2.59e+06 ga 53604 ?-? 2.989 1.010 2.59e+06 ga 89671 ?-? 4.231 7.988 2.58e+06 ga 73365 ?-? 0.798 7.317 2.57e+06 ga 90466 ?-? 5.176 2.054 2.55e+06 ga 1 ?-? 6.737 0.470 2.55e+06 ga 144604 ?-? -1.129 7.196 2.55e+06 ga 48433 ?-? 1.691 7.484 2.55e+06 ga 120366 ?-? 1.196 7.856 2.55e+06 ga 43942 ?-? 0.491 7.816 2.54e+06 ga 87777 ?-? 1.098 1.969 2.54e+06 ga 68619 ?-? 0.486 5.825 2.53e+06 ga 53048 ?-? 4.734 9.078 2.52e+06 ga 1 ?-? 3.939 8.806 2.51e+06 ga 73371 ?-? 4.315 1.374 2.49e+06 ga 64143 ?-? 4.339 8.130 2.48e+06 ga 62394 ?-? 1.307 0.489 2.48e+06 ga 108273 ?-? 0.763 5.611 2.48e+06 ga 99177 ?-? 3.951 0.843 2.46e+06 ga 99486 ?-? 2.104 6.327 2.45e+06 ga 115681 ?-? 1.209 8.575 2.43e+06 ga 95178 ?-? 7.342 8.492 2.42e+06 ga 131932 ?-? 4.311 1.915 2.42e+06 ga 107108 ?-? 3.284 6.608 2.42e+06 ga 46911 ?-? 3.042 8.064 2.41e+06 ga 98350 ?-? 7.081 5.820 2.41e+06 ga 52764 ?-? 0.366 9.082 2.41e+06 ga 68636 ?-? 2.052 9.503 2.40e+06 ga 55834 ?-? 1.972 3.838 2.39e+06 ga 56278 ?-? 6.528 7.148 2.39e+06 ga 59334 ?-? 4.300 8.963 2.37e+06 ga 94162 ?-? 2.129 5.824 2.36e+06 ga 38239 ?-? 4.978 5.177 2.36e+06 ga 79323 ?-? 1.525 7.483 2.35e+06 ga 65013 ?-? 1.932 8.808 2.35e+06 ga 73823 ?-? 0.810 9.095 2.34e+06 ga 100602 ?-? 7.809 9.109 2.33e+06 ga 48263 ?-? 1.263 8.367 2.33e+06 ga 63654 ?-? 3.183 9.109 2.33e+06 ga 86558 ?-? 4.221 0.766 2.32e+06 ga 39294 ?-? 2.597 7.233 2.32e+06 ga 1 ?-? 2.674 7.157 2.31e+06 ga 56764 ?-? 4.319 2.052 2.31e+06 ga 72104 ?-? 1.980 0.791 2.30e+06 ga 168882 ?-? 4.308 8.098 2.27e+06 ga 64624 ?-? 1.624 8.384 2.25e+06 ga 88728 ?-? 1.199 8.997 2.24e+06 ga 93114 ?-? 8.807 0.814 2.23e+06 ga 77426 ?-? 2.099 0.870 2.23e+06 ga 65736 ?-? 5.247 7.626 2.22e+06 ga 61984 ?-? 2.581 7.388 2.22e+06 ga 43500 ?-? 1.930 8.425 2.21e+06 ga 66743 ?-? 2.532 8.362 2.20e+06 ga 93739 ?-? 4.288 2.588 2.20e+06 ga 88713 ?-? 5.180 9.133 2.19e+06 ga 102318 ?-? 2.146 8.431 2.19e+06 ga 71839 ?-? 4.455 3.937 2.19e+06 ga 73343 ?-? 2.128 0.818 2.18e+06 ga 50706 ?-? 5.654 10.361 2.18e+06 ga 58866 ?-? 4.308 2.110 2.16e+06 ga 45068 ?-? 3.033 0.993 2.16e+06 ga 40593 ?-? 6.532 0.800 2.15e+06 ga 59606 ?-? 2.103 0.786 2.13e+06 ga 84110 ?-? 2.759 9.094 2.12e+06 ga 64914 ?-? 4.985 2.122 2.12e+06 ga 1 ?-? 0.983 7.232 2.12e+06 ga 115817 ?-? 2.848 0.492 2.10e+06 ga 82011 ?-? 6.732 7.621 2.10e+06 ga 65374 ?-? 2.367 9.123 2.10e+06 ga 52934 ?-? 3.725 9.177 2.10e+06 ga 89718 ?-? 4.126 7.027 2.09e+06 ga 63467 ?-? 0.444 1.572 2.08e+06 ga 55221 ?-? 1.427 8.295 2.06e+06 ga 65548 ?-? 2.685 0.896 2.06e+06 ga 74808 ?-? 4.975 8.572 2.05e+06 ga 51163 ?-? 6.990 9.164 2.04e+06 ga 109001 ?-? 3.814 7.385 2.03e+06 ga 76121 ?-? 2.031 8.658 2.03e+06 ga 44863 ?-? 5.135 1.521 2.01e+06 ga 41662 ?-? 3.102 7.317 2.00e+06 ga 113471 ?-? 2.207 7.342 2.00e+06 ga 49203 ?-? 3.401 9.122 1.99e+06 ga 62366 ?-? 3.293 7.623 1.99e+06 ga 54604 ?-? 8.132 0.897 1.98e+06 ga 117826 ?-? 1.374 9.077 1.97e+06 ga 1 ?-? 8.661 9.088 1.96e+06 ga 48816 ?-? 2.727 6.676 1.95e+06 ga 52398 ?-? 4.984 8.382 1.95e+06 ga 57685 ?-? 4.219 6.356 1.94e+06 ga 71598 ?-? 0.804 3.318 1.92e+06 ga 72182 ?-? 3.956 7.210 1.91e+06 ga 75556 ?-? 4.598 8.361 1.91e+06 ga 98385 ?-? 0.912 8.510 1.91e+06 ga 99076 ?-? 2.684 0.871 1.91e+06 ga 100984 ?-? 1.480 9.503 1.91e+06 ga 70046 ?-? 4.678 0.492 1.90e+06 ga 111006 ?-? 1.143 8.795 1.89e+06 ga 62322 ?-? 2.381 8.385 1.89e+06 ga 40588 ?-? 7.196 8.658 1.88e+06 ga 56104 ?-? 3.055 7.088 1.88e+06 ga 57363 ?-? 2.027 8.806 1.87e+06 ga 56672 ?-? 0.436 9.176 1.86e+06 ga 78062 ?-? 2.050 9.355 1.86e+06 ga 55430 ?-? 2.680 3.373 1.86e+06 ga 53302 ?-? 1.197 8.384 1.85e+06 ga 54072 ?-? 5.242 7.309 1.85e+06 ga 93620 ?-? 7.144 9.080 1.85e+06 ga 49412 ?-? 3.847 7.865 1.84e+06 ga 41510 ?-? 5.271 8.514 1.83e+06 ga 41204 ?-? 2.272 3.780 1.82e+06 ga 47094 ?-? 4.317 0.762 1.82e+06 ga 60238 ?-? 4.239 9.295 1.81e+06 ga 41698 ?-? 6.355 1.186 1.81e+06 ga 75810 ?-? 2.105 0.902 1.81e+06 ga 54006 ?-? 1.261 7.232 1.81e+06 ga 111764 ?-? 4.449 7.831 1.80e+06 ga 68932 ?-? 6.331 7.385 1.79e+06 ga 53582 ?-? 3.026 7.233 1.79e+06 ga 86422 ?-? 1.914 3.950 1.79e+06 ga 1 ?-? 1.412 0.979 1.79e+06 ga 95342 ?-? 4.948 7.820 1.79e+06 ga 72842 ?-? 4.800 3.319 1.79e+06 ga 44092 ?-? 3.812 8.310 1.78e+06 ga 56706 ?-? 3.851 7.191 1.78e+06 ga 56146 ?-? 3.776 7.577 1.77e+06 ga 36795 ?-? 4.182 6.356 1.77e+06 ga 52750 ?-? 4.523 9.298 1.76e+06 ga 53864 ?-? 1.902 8.133 1.76e+06 ga 54851 ?-? 8.181 0.836 1.75e+06 ga 40598 ?-? 1.192 6.922 1.74e+06 ga 67271 ?-? 5.169 9.089 1.74e+06 ga 176240 ?-? 4.265 8.793 1.74e+06 ga 62430 ?-? 2.152 0.785 1.73e+06 ga 50466 ?-? 4.396 7.213 1.73e+06 ga 48492 ?-? 1.573 7.311 1.73e+06 ga 49693 ?-? 6.363 7.180 1.73e+06 ga 51226 ?-? 7.340 8.298 1.72e+06 ga 80596 ?-? 2.366 7.857 1.72e+06 ga 65692 ?-? 2.907 5.661 1.72e+06 ga 41809 ?-? 4.392 8.785 1.71e+06 ga 68393 ?-? 4.211 7.020 1.71e+06 ga 51041 ?-? 1.906 5.516 1.71e+06 ga 49714 ?-? 8.806 0.782 1.69e+06 ga 68029 ?-? 1.439 8.323 1.69e+06 ga 55107 ?-? 7.975 8.318 1.67e+06 ga 59956 ?-? 0.540 7.809 1.67e+06 ga 57798 ?-? 1.085 8.752 1.67e+06 ga 38958 ?-? 8.756 9.101 1.66e+06 ga 60105 ?-? 1.245 8.298 1.66e+06 ga 95218 ?-? 4.451 8.966 1.65e+06 ga 66750 ?-? 0.362 8.377 1.65e+06 ga 77613 ?-? 1.854 -0.366 1.65e+06 ga 79896 ?-? 3.970 6.992 1.64e+06 ga 47210 ?-? 1.629 9.180 1.63e+06 ga 52654 ?-? 1.236 8.495 1.61e+06 ga 57154 ?-? 4.297 6.674 1.60e+06 ga 66098 ?-? 8.506 0.763 1.59e+06 ga 42362 ?-? 3.182 9.126 1.59e+06 ga 70848 ?-? 6.603 0.554 1.58e+06 ga 59744 ?-? 1.197 8.655 1.58e+06 ga 62628 ?-? 7.012 8.422 1.58e+06 ga 65802 ?-? 0.988 6.783 1.57e+06 ga 98746 ?-? 2.443 6.902 1.57e+06 ga 52026 ?-? 5.222 8.995 1.54e+06 ga 62045 ?-? 3.627 8.508 1.54e+06 ga 77087 ?-? 3.809 8.182 1.54e+06 ga 48729 ?-? 3.280 9.109 1.53e+06 ga 43214 ?-? 1.330 6.987 1.51e+06 ga 56966 ?-? 3.945 7.386 1.50e+06 ga 46829 ?-? 5.248 8.357 1.50e+06 ga 57884 ?-? 4.156 -0.367 1.50e+06 ga 58288 ?-? 3.848 8.999 1.49e+06 ga 77229 ?-? 0.788 9.112 1.48e+06 ga 49970 ?-? 2.597 0.814 1.47e+06 ga 66573 ?-? 1.144 4.072 1.45e+06 ga 52256 ?-? 5.650 7.581 1.44e+06 ga 53720 ?-? 2.043 9.079 1.43e+06 ga 108886 ?-? 4.068 1.670 1.43e+06 ga 54919 ?-? 0.492 8.346 1.42e+06 ga 1 ?-? 2.599 1.260 1.42e+06 ga 63806 ?-? 0.552 9.161 1.41e+06 ga 51540 ?-? 0.789 4.155 1.39e+06 ga 51006 ?-? 4.313 8.809 1.39e+06 ga 55708 ?-? 3.836 5.164 1.36e+06 ga 58372 ?-? 4.213 7.149 1.36e+06 ga 61734 ?-? 0.425 7.321 1.35e+06 ga 38458 ?-? 8.653 0.828 1.34e+06 ga 65196 ?-? 4.365 1.202 1.34e+06 ga 55322 ?-? 0.448 1.685 1.34e+06 ga 43782 ?-? 8.804 0.758 1.34e+06 ga 51336 ?-? 1.987 9.134 1.33e+06 ga 64562 ?-? 0.761 9.091 1.32e+06 ga 91411 ?-? 4.053 9.159 1.32e+06 ga 42256 ?-? 3.738 7.485 1.31e+06 ga 44798 ?-? 2.959 6.896 1.30e+06 ga 45990 ?-? 5.511 7.813 1.30e+06 ga 70688 ?-? 2.687 6.326 1.30e+06 ga 53816 ?-? 2.989 7.340 1.28e+06 ga 62190 ?-? 1.236 7.346 1.26e+06 ga 55748 ?-? 6.730 9.176 1.26e+06 ga 73070 ?-? 1.491 5.280 1.25e+06 ga 62382 ?-? 2.203 8.191 1.25e+06 ga 90419 ?-? 0.810 6.782 1.24e+06 ga 61950 ?-? 3.628 7.486 1.24e+06 ga 46490 ?-? 3.319 8.388 1.23e+06 ga 46956 ?-? 0.807 5.608 1.23e+06 ga 41974 ?-? 2.675 8.509 1.23e+06 ga 58760 ?-? 4.261 2.129 1.22e+06 ga 81340 ?-? 1.968 0.891 1.21e+06 ga 84756 ?-? 4.146 9.219 1.21e+06 ga 54463 ?-? 6.604 7.160 1.20e+06 ga 48696 ?-? 2.277 8.384 1.20e+06 ga 40341 ?-? 8.656 0.471 1.20e+06 ga 52709 ?-? 1.005 7.384 1.19e+06 ga 62486 ?-? 4.944 1.234 1.19e+06 ga 63342 ?-? 4.527 0.814 1.19e+06 ga 38320 ?-? 5.242 10.105 1.17e+06 ga 52656 ?-? 1.449 7.901 1.17e+06 ga 54228 ?-? 8.097 0.473 1.17e+06 ga 71803 ?-? 0.485 8.508 1.17e+06 ga 37670 ?-? 2.076 7.876 1.17e+06 ga 57425 ?-? 6.989 8.193 1.17e+06 ga 70336 ?-? 0.366 7.314 1.17e+06 ga 67198 ?-? 4.981 7.153 1.16e+06 ga 41085 ?-? 4.615 7.832 1.13e+06 ga 55944 ?-? 0.366 6.732 1.13e+06 ga 55265 ?-? 3.028 6.783 1.13e+06 ga 46767 ?-? 0.542 8.293 1.13e+06 ga 41038 ?-? 4.296 9.162 1.12e+06 ga 63680 ?-? 2.676 0.541 1.12e+06 ga 42310 ?-? 4.053 8.192 1.12e+06 ga 54964 ?-? 1.271 3.186 1.11e+06 ga 79414 ?-? 2.115 0.926 1.10e+06 ga 65305 ?-? 3.318 8.066 1.10e+06 ga 63990 ?-? 3.387 6.996 1.10e+06 ga 61591 ?-? 3.706 7.168 1.08e+06 ga 41090 ?-? 6.737 0.787 1.07e+06 ga 71850 ?-? 0.363 10.108 1.07e+06 ga 66013 ?-? 7.621 -0.373 1.05e+06 ga 44608 ?-? 1.086 7.875 1.05e+06 ga 43966 ?-? 1.592 0.887 1.04e+06 ga 71768 ?-? 3.098 8.508 1.04e+06 ga 37970 ?-? 0.492 7.621 1.02e+06 ga 51530 ?-? 3.103 8.386 1.02e+06 ga 54508 ?-? 7.322 9.178 9.80e+05 ga 51522 ?-? 2.621 7.387 9.60e+05 ga 54884 ?-? 0.489 7.329 9.57e+05 ga 45230 ?-? 4.982 7.812 9.51e+05 ga 52458 ?-? 6.986 8.510 9.40e+05 ga 46889 ?-? 0.846 7.897 9.36e+05 ga 47415 ?-? 8.753 0.788 9.28e+05 ga 46502 ?-? 4.298 2.130 9.04e+05 ga 120458 ?-? 1.380 7.892 8.95e+05 ga 56750 ?-? 3.941 6.736 8.86e+05 ga 42276 ?-? 0.552 8.509 8.85e+05 ga 44092 ?-? 7.955 0.491 8.68e+05 ga 43683 ?-? 4.532 0.846 8.66e+05 ga 40046 ?-? 1.263 6.781 8.60e+05 ga 58406 ?-? 1.197 7.197 8.47e+05 ga 40863 ?-? 2.432 7.479 8.45e+05 ga 54220 ?-? 1.137 8.300 8.42e+05 ga 59895 ?-? 5.605 0.467 8.31e+05 ga 42782 ?-? 2.676 9.175 8.30e+05 ga 49733 ?-? 1.836 0.896 8.15e+05 ga 64119 ?-? 4.623 6.673 7.87e+05 ga 46106 ?-? 8.298 1.006 7.73e+05 ga 44844 ?-? 1.570 10.112 7.53e+05 ga 49253 ?-? 4.462 0.784 7.52e+05 ga 52100 ?-? 3.630 9.179 7.44e+05 ga 43746 ?-? 4.291 6.328 7.26e+05 ga 40932 ?-? 1.849 10.113 7.08e+05 ga 49322 ?-? 2.603 6.783 6.83e+05 ga 46366 ?-? 5.171 0.366 6.65e+05 ga 44536 ?-? 4.986 7.619 6.63e+05 ga 43512 ?-? 1.852 4.172 6.43e+05 ga 94738 ?-? 0.494 8.385 5.73e+05 ga 44467 ?-? 8.650 0.781 5.69e+05 ga 83002 ?-? 8.657 0.490 4.01e+05 ga 34828 ?-? 6.737 9.163 3.66e+05 ga 57932 ?-? 7.324 9.163 3.36e+05 ga 41922 ; 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 . 'not observed' 12 ppm . . . 4.67 . . 31117 1 2 . . H 1 H . 'not observed' 12 ppm . . . 4.67 . . 31117 1 stop_ save_