data_31114 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31114 _Entry.Title ; Site-specific Aspartic Acid Dehydration and Isomerization in Streptococcal Protein GB1: Wild-type Protein ; _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. . . 31114 2 A. Guseman A. J. . . 31114 3 A. Gronenborn A. M. . . 31114 4 W. Horne W. S. . . 31114 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 31114 'immunoglobulin binding domain' . 31114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31114 spectral_peak_list 1 31114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 386 31114 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 . 31114 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UM7 'BMRB Entry Tracking System' 31114 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31114 _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 . _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. . . 31114 1 2 A. Guseman A. J. . . 31114 1 3 A. Gronenborn A. M. . . 31114 1 4 W. Horne W. S. . . 31114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31114 _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 . . . . . . 31114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31114 _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 . 31114 1 2 . GLN . 31114 1 3 . TYR . 31114 1 4 . LYS . 31114 1 5 . LEU . 31114 1 6 . ILE . 31114 1 7 . LEU . 31114 1 8 . ASN . 31114 1 9 . GLY . 31114 1 10 . LYS . 31114 1 11 . THR . 31114 1 12 . LEU . 31114 1 13 . LYS . 31114 1 14 . GLY . 31114 1 15 . GLU . 31114 1 16 . THR . 31114 1 17 . THR . 31114 1 18 . THR . 31114 1 19 . GLU . 31114 1 20 . ALA . 31114 1 21 . VAL . 31114 1 22 . ASP . 31114 1 23 . ALA . 31114 1 24 . ALA . 31114 1 25 . THR . 31114 1 26 . ALA . 31114 1 27 . GLU . 31114 1 28 . LYS . 31114 1 29 . VAL . 31114 1 30 . PHE . 31114 1 31 . LYS . 31114 1 32 . GLN . 31114 1 33 . TYR . 31114 1 34 . ALA . 31114 1 35 . ASN . 31114 1 36 . ASP . 31114 1 37 . ASN . 31114 1 38 . GLY . 31114 1 39 . VAL . 31114 1 40 . ASP . 31114 1 41 . GLY . 31114 1 42 . GLU . 31114 1 43 . TRP . 31114 1 44 . THR . 31114 1 45 . TYR . 31114 1 46 . ASP . 31114 1 47 . ASP . 31114 1 48 . ALA . 31114 1 49 . THR . 31114 1 50 . LYS . 31114 1 51 . THR . 31114 1 52 . PHE . 31114 1 53 . THR . 31114 1 54 . VAL . 31114 1 55 . THR . 31114 1 56 . GLU . 31114 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 31114 1 . GLN 2 2 31114 1 . TYR 3 3 31114 1 . LYS 4 4 31114 1 . LEU 5 5 31114 1 . ILE 6 6 31114 1 . LEU 7 7 31114 1 . ASN 8 8 31114 1 . GLY 9 9 31114 1 . LYS 10 10 31114 1 . THR 11 11 31114 1 . LEU 12 12 31114 1 . LYS 13 13 31114 1 . GLY 14 14 31114 1 . GLU 15 15 31114 1 . THR 16 16 31114 1 . THR 17 17 31114 1 . THR 18 18 31114 1 . GLU 19 19 31114 1 . ALA 20 20 31114 1 . VAL 21 21 31114 1 . ASP 22 22 31114 1 . ALA 23 23 31114 1 . ALA 24 24 31114 1 . THR 25 25 31114 1 . ALA 26 26 31114 1 . GLU 27 27 31114 1 . LYS 28 28 31114 1 . VAL 29 29 31114 1 . PHE 30 30 31114 1 . LYS 31 31 31114 1 . GLN 32 32 31114 1 . TYR 33 33 31114 1 . ALA 34 34 31114 1 . ASN 35 35 31114 1 . ASP 36 36 31114 1 . ASN 37 37 31114 1 . GLY 38 38 31114 1 . VAL 39 39 31114 1 . ASP 40 40 31114 1 . GLY 41 41 31114 1 . GLU 42 42 31114 1 . TRP 43 43 31114 1 . THR 44 44 31114 1 . TYR 45 45 31114 1 . ASP 46 46 31114 1 . ASP 47 47 31114 1 . ALA 48 48 31114 1 . THR 49 49 31114 1 . LYS 50 50 31114 1 . THR 51 51 31114 1 . PHE 52 52 31114 1 . THR 53 53 31114 1 . VAL 54 54 31114 1 . THR 55 55 31114 1 . GLU 56 56 31114 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 31114 _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 . . . . . . . . . . . . . . 31114 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 31114 _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' . . . . . . . . . . . . . . . . 31114 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31114 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.12 mM B1 Domain of Streptococcal Protein G, 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' 'natural abundance' . . 1 $entity_1 . . 0.12 . . mM . . . . 31114 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31114 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 31114 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 31114 _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 31114 1 pH 7 . pH* 31114 1 pressure 1 . atm 31114 1 temperature 298 . K 31114 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31114 _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' . . 31114 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31114 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31114 _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' . . 31114 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31114 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31114 _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" . . 31114 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31114 3 'structure calculation' . 31114 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 31114 _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 31114 _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 . . . 31114 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 31114 _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 . . . . . . . . . . . . . . . . . 31114 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31114 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31114 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 31114 _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 . . . . . 31114 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 31114 _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' . . . 31114 1 2 '2D 1H-1H COSY' . . . 31114 1 3 '2D 1H-1H NOESY' . . . 31114 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 4.186 0.001 . 1 . . . . A 1 MET HA . 31114 1 2 . 1 . 1 1 1 MET HB2 H 1 2.201 0.000 . 2 . . . . A 1 MET HB2 . 31114 1 3 . 1 . 1 1 1 MET HB3 H 1 2.099 0.000 . 2 . . . . A 1 MET HB3 . 31114 1 4 . 1 . 1 1 1 MET HG2 H 1 2.425 0.000 . 1 . . . . A 1 MET HG2 . 31114 1 5 . 1 . 1 1 1 MET HG3 H 1 2.425 0.000 . 1 . . . . A 1 MET HG3 . 31114 1 6 . 1 . 1 1 1 MET HE1 H 1 2.130 0.000 . 1 . . . . A 1 MET HE1 . 31114 1 7 . 1 . 1 1 1 MET HE2 H 1 2.130 0.000 . 1 . . . . A 1 MET HE2 . 31114 1 8 . 1 . 1 1 1 MET HE3 H 1 2.130 0.000 . 1 . . . . A 1 MET HE3 . 31114 1 9 . 1 . 1 2 2 GLN H H 1 8.381 0.001 . 1 . . . . A 2 GLN H . 31114 1 10 . 1 . 1 2 2 GLN HA H 1 4.990 0.001 . 1 . . . . A 2 GLN HA . 31114 1 11 . 1 . 1 2 2 GLN HB2 H 1 2.043 0.001 . 2 . . . . A 2 GLN HB2 . 31114 1 12 . 1 . 1 2 2 GLN HB3 H 1 1.992 0.004 . 2 . . . . A 2 GLN HB3 . 31114 1 13 . 1 . 1 2 2 GLN HG2 H 1 2.364 0.001 . 2 . . . . A 2 GLN HG2 . 31114 1 14 . 1 . 1 2 2 GLN HG3 H 1 2.133 0.000 . 2 . . . . A 2 GLN HG3 . 31114 1 15 . 1 . 1 2 2 GLN HE21 H 1 6.921 0.000 . 2 . . . . A 2 GLN HE21 . 31114 1 16 . 1 . 1 2 2 GLN HE22 H 1 7.850 0.000 . 2 . . . . A 2 GLN HE22 . 31114 1 17 . 1 . 1 3 3 TYR H H 1 9.119 0.000 . 1 . . . . A 3 TYR H . 31114 1 18 . 1 . 1 3 3 TYR HA H 1 5.380 0.001 . 1 . . . . A 3 TYR HA . 31114 1 19 . 1 . 1 3 3 TYR HB2 H 1 3.415 0.000 . 2 . . . . A 3 TYR HB2 . 31114 1 20 . 1 . 1 3 3 TYR HB3 H 1 2.749 0.001 . 2 . . . . A 3 TYR HB3 . 31114 1 21 . 1 . 1 3 3 TYR HD1 H 1 7.153 0.000 . 1 . . . . A 3 TYR HD1 . 31114 1 22 . 1 . 1 3 3 TYR HD2 H 1 7.153 0.000 . 1 . . . . A 3 TYR HD2 . 31114 1 23 . 1 . 1 3 3 TYR HE1 H 1 6.923 0.000 . 1 . . . . A 3 TYR HE1 . 31114 1 24 . 1 . 1 3 3 TYR HE2 H 1 6.923 0.000 . 1 . . . . A 3 TYR HE2 . 31114 1 25 . 1 . 1 4 4 LYS H H 1 9.119 0.002 . 1 . . . . A 4 LYS H . 31114 1 26 . 1 . 1 4 4 LYS HA H 1 5.226 0.001 . 1 . . . . A 4 LYS HA . 31114 1 27 . 1 . 1 4 4 LYS HB2 H 1 2.046 0.002 . 2 . . . . A 4 LYS HB2 . 31114 1 28 . 1 . 1 4 4 LYS HB3 H 1 1.897 0.003 . 2 . . . . A 4 LYS HB3 . 31114 1 29 . 1 . 1 4 4 LYS HG2 H 1 1.478 0.003 . 2 . . . . A 4 LYS HG2 . 31114 1 30 . 1 . 1 4 4 LYS HG3 H 1 1.345 0.002 . 2 . . . . A 4 LYS HG3 . 31114 1 31 . 1 . 1 4 4 LYS HD2 H 1 1.627 0.003 . 1 . . . . A 4 LYS HD2 . 31114 1 32 . 1 . 1 4 4 LYS HD3 H 1 1.627 0.003 . 1 . . . . A 4 LYS HD3 . 31114 1 33 . 1 . 1 4 4 LYS HE2 H 1 2.854 0.003 . 2 . . . . A 4 LYS HE2 . 31114 1 34 . 1 . 1 4 4 LYS HE3 H 1 2.781 0.003 . 2 . . . . A 4 LYS HE3 . 31114 1 35 . 1 . 1 5 5 LEU H H 1 8.616 0.000 . 1 . . . . A 5 LEU H . 31114 1 36 . 1 . 1 5 5 LEU HA H 1 4.957 0.000 . 1 . . . . A 5 LEU HA . 31114 1 37 . 1 . 1 5 5 LEU HB2 H 1 0.752 0.000 . 2 . . . . A 5 LEU HB2 . 31114 1 38 . 1 . 1 5 5 LEU HB3 H 1 -1.134 0.001 . 2 . . . . A 5 LEU HB3 . 31114 1 39 . 1 . 1 5 5 LEU HG H 1 0.865 0.001 . 1 . . . . A 5 LEU HG . 31114 1 40 . 1 . 1 5 5 LEU HD11 H 1 0.542 0.001 . 2 . . . . A 5 LEU HD11 . 31114 1 41 . 1 . 1 5 5 LEU HD12 H 1 0.542 0.001 . 2 . . . . A 5 LEU HD12 . 31114 1 42 . 1 . 1 5 5 LEU HD13 H 1 0.542 0.001 . 2 . . . . A 5 LEU HD13 . 31114 1 43 . 1 . 1 5 5 LEU HD21 H 1 0.583 0.001 . 2 . . . . A 5 LEU HD21 . 31114 1 44 . 1 . 1 5 5 LEU HD22 H 1 0.583 0.001 . 2 . . . . A 5 LEU HD22 . 31114 1 45 . 1 . 1 5 5 LEU HD23 H 1 0.583 0.001 . 2 . . . . A 5 LEU HD23 . 31114 1 46 . 1 . 1 6 6 ILE H H 1 9.124 0.001 . 1 . . . . A 6 ILE H . 31114 1 47 . 1 . 1 6 6 ILE HA H 1 4.312 0.001 . 1 . . . . A 6 ILE HA . 31114 1 48 . 1 . 1 6 6 ILE HB H 1 1.994 0.003 . 1 . . . . A 6 ILE HB . 31114 1 49 . 1 . 1 6 6 ILE HG12 H 1 1.406 0.000 . 2 . . . . A 6 ILE HG12 . 31114 1 50 . 1 . 1 6 6 ILE HG13 H 1 1.097 0.002 . 2 . . . . A 6 ILE HG13 . 31114 1 51 . 1 . 1 6 6 ILE HG21 H 1 0.798 0.001 . 1 . . . . A 6 ILE HG21 . 31114 1 52 . 1 . 1 6 6 ILE HG22 H 1 0.798 0.001 . 1 . . . . A 6 ILE HG22 . 31114 1 53 . 1 . 1 6 6 ILE HG23 H 1 0.798 0.001 . 1 . . . . A 6 ILE HG23 . 31114 1 54 . 1 . 1 6 6 ILE HD11 H 1 0.770 0.001 . 1 . . . . A 6 ILE HD11 . 31114 1 55 . 1 . 1 6 6 ILE HD12 H 1 0.770 0.001 . 1 . . . . A 6 ILE HD12 . 31114 1 56 . 1 . 1 6 6 ILE HD13 H 1 0.770 0.001 . 1 . . . . A 6 ILE HD13 . 31114 1 57 . 1 . 1 7 7 LEU H H 1 8.721 0.001 . 1 . . . . A 7 LEU H . 31114 1 58 . 1 . 1 7 7 LEU HA H 1 4.458 0.000 . 1 . . . . A 7 LEU HA . 31114 1 59 . 1 . 1 7 7 LEU HB2 H 1 1.448 0.000 . 2 . . . . A 7 LEU HB2 . 31114 1 60 . 1 . 1 7 7 LEU HB3 H 1 1.357 0.000 . 2 . . . . A 7 LEU HB3 . 31114 1 61 . 1 . 1 7 7 LEU HG H 1 1.291 0.001 . 1 . . . . A 7 LEU HG . 31114 1 62 . 1 . 1 7 7 LEU HD11 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD11 . 31114 1 63 . 1 . 1 7 7 LEU HD12 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD12 . 31114 1 64 . 1 . 1 7 7 LEU HD13 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD13 . 31114 1 65 . 1 . 1 7 7 LEU HD21 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD21 . 31114 1 66 . 1 . 1 7 7 LEU HD22 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD22 . 31114 1 67 . 1 . 1 7 7 LEU HD23 H 1 0.762 0.002 . 1 . . . . A 7 LEU HD23 . 31114 1 68 . 1 . 1 8 8 ASN H H 1 8.934 0.000 . 1 . . . . A 8 ASN H . 31114 1 69 . 1 . 1 8 8 ASN HA H 1 5.296 0.000 . 1 . . . . A 8 ASN HA . 31114 1 70 . 1 . 1 8 8 ASN HB2 H 1 3.024 0.002 . 2 . . . . A 8 ASN HB2 . 31114 1 71 . 1 . 1 8 8 ASN HB3 H 1 2.515 0.002 . 2 . . . . A 8 ASN HB3 . 31114 1 72 . 1 . 1 8 8 ASN HD21 H 1 6.784 0.000 . 2 . . . . A 8 ASN HD21 . 31114 1 73 . 1 . 1 8 8 ASN HD22 H 1 7.164 0.000 . 2 . . . . A 8 ASN HD22 . 31114 1 74 . 1 . 1 9 9 GLY H H 1 7.942 0.000 . 1 . . . . A 9 GLY H . 31114 1 75 . 1 . 1 9 9 GLY HA2 H 1 4.409 0.002 . 2 . . . . A 9 GLY HA2 . 31114 1 76 . 1 . 1 9 9 GLY HA3 H 1 4.056 0.001 . 2 . . . . A 9 GLY HA3 . 31114 1 77 . 1 . 1 10 10 LYS H H 1 9.551 0.000 . 1 . . . . A 10 LYS H . 31114 1 78 . 1 . 1 10 10 LYS HA H 1 4.067 0.000 . 1 . . . . A 10 LYS HA . 31114 1 79 . 1 . 1 10 10 LYS HB2 H 1 1.829 0.002 . 1 . . . . A 10 LYS HB2 . 31114 1 80 . 1 . 1 10 10 LYS HB3 H 1 1.829 0.002 . 1 . . . . A 10 LYS HB3 . 31114 1 81 . 1 . 1 10 10 LYS HG2 H 1 1.504 0.000 . 2 . . . . A 10 LYS HG2 . 31114 1 82 . 1 . 1 10 10 LYS HG3 H 1 1.466 0.000 . 2 . . . . A 10 LYS HG3 . 31114 1 83 . 1 . 1 10 10 LYS HD2 H 1 1.691 0.001 . 1 . . . . A 10 LYS HD2 . 31114 1 84 . 1 . 1 10 10 LYS HD3 H 1 1.691 0.001 . 1 . . . . A 10 LYS HD3 . 31114 1 85 . 1 . 1 10 10 LYS HE2 H 1 3.001 0.002 . 1 . . . . A 10 LYS HE2 . 31114 1 86 . 1 . 1 10 10 LYS HE3 H 1 3.001 0.002 . 1 . . . . A 10 LYS HE3 . 31114 1 87 . 1 . 1 11 11 THR H H 1 8.840 0.000 . 1 . . . . A 11 THR H . 31114 1 88 . 1 . 1 11 11 THR HA H 1 4.392 0.001 . 1 . . . . A 11 THR HA . 31114 1 89 . 1 . 1 11 11 THR HB H 1 4.234 0.002 . 1 . . . . A 11 THR HB . 31114 1 90 . 1 . 1 11 11 THR HG21 H 1 1.145 0.001 . 1 . . . . A 11 THR HG21 . 31114 1 91 . 1 . 1 11 11 THR HG22 H 1 1.145 0.001 . 1 . . . . A 11 THR HG22 . 31114 1 92 . 1 . 1 11 11 THR HG23 H 1 1.145 0.001 . 1 . . . . A 11 THR HG23 . 31114 1 93 . 1 . 1 12 12 LEU H H 1 7.399 0.001 . 1 . . . . A 12 LEU H . 31114 1 94 . 1 . 1 12 12 LEU HA H 1 4.458 0.000 . 1 . . . . A 12 LEU HA . 31114 1 95 . 1 . 1 12 12 LEU HB2 H 1 1.576 0.002 . 2 . . . . A 12 LEU HB2 . 31114 1 96 . 1 . 1 12 12 LEU HB3 H 1 1.422 0.000 . 2 . . . . A 12 LEU HB3 . 31114 1 97 . 1 . 1 12 12 LEU HG H 1 1.423 0.000 . 1 . . . . A 12 LEU HG . 31114 1 98 . 1 . 1 12 12 LEU HD11 H 1 0.803 0.000 . 2 . . . . A 12 LEU HD11 . 31114 1 99 . 1 . 1 12 12 LEU HD12 H 1 0.803 0.000 . 2 . . . . A 12 LEU HD12 . 31114 1 100 . 1 . 1 12 12 LEU HD13 H 1 0.803 0.000 . 2 . . . . A 12 LEU HD13 . 31114 1 101 . 1 . 1 12 12 LEU HD21 H 1 0.895 0.000 . 2 . . . . A 12 LEU HD21 . 31114 1 102 . 1 . 1 12 12 LEU HD22 H 1 0.895 0.000 . 2 . . . . A 12 LEU HD22 . 31114 1 103 . 1 . 1 12 12 LEU HD23 H 1 0.895 0.000 . 2 . . . . A 12 LEU HD23 . 31114 1 104 . 1 . 1 13 13 LYS H H 1 8.123 0.001 . 1 . . . . A 13 LYS H . 31114 1 105 . 1 . 1 13 13 LYS HA H 1 5.182 0.002 . 1 . . . . A 13 LYS HA . 31114 1 106 . 1 . 1 13 13 LYS HB2 H 1 1.912 0.001 . 2 . . . . A 13 LYS HB2 . 31114 1 107 . 1 . 1 13 13 LYS HB3 H 1 1.739 0.000 . 2 . . . . A 13 LYS HB3 . 31114 1 108 . 1 . 1 13 13 LYS HG2 H 1 1.492 0.004 . 2 . . . . A 13 LYS HG2 . 31114 1 109 . 1 . 1 13 13 LYS HG3 H 1 1.428 0.006 . 2 . . . . A 13 LYS HG3 . 31114 1 110 . 1 . 1 13 13 LYS HD2 H 1 1.682 0.000 . 1 . . . . A 13 LYS HD2 . 31114 1 111 . 1 . 1 13 13 LYS HD3 H 1 1.682 0.000 . 1 . . . . A 13 LYS HD3 . 31114 1 112 . 1 . 1 13 13 LYS HE2 H 1 3.024 0.000 . 2 . . . . A 13 LYS HE2 . 31114 1 113 . 1 . 1 13 13 LYS HE3 H 1 2.927 0.000 . 2 . . . . A 13 LYS HE3 . 31114 1 114 . 1 . 1 14 14 GLY H H 1 8.450 0.000 . 1 . . . . A 14 GLY H . 31114 1 115 . 1 . 1 14 14 GLY HA2 H 1 4.291 0.001 . 2 . . . . A 14 GLY HA2 . 31114 1 116 . 1 . 1 14 14 GLY HA3 H 1 4.160 0.000 . 2 . . . . A 14 GLY HA3 . 31114 1 117 . 1 . 1 15 15 GLU H H 1 8.427 0.001 . 1 . . . . A 15 GLU H . 31114 1 118 . 1 . 1 15 15 GLU HA H 1 5.601 0.001 . 1 . . . . A 15 GLU HA . 31114 1 119 . 1 . 1 15 15 GLU HB2 H 1 2.029 0.006 . 2 . . . . A 15 GLU HB2 . 31114 1 120 . 1 . 1 15 15 GLU HB3 H 1 1.933 0.002 . 2 . . . . A 15 GLU HB3 . 31114 1 121 . 1 . 1 15 15 GLU HG2 H 1 2.142 0.001 . 1 . . . . A 15 GLU HG2 . 31114 1 122 . 1 . 1 15 15 GLU HG3 H 1 2.142 0.001 . 1 . . . . A 15 GLU HG3 . 31114 1 123 . 1 . 1 16 16 THR H H 1 8.769 0.001 . 1 . . . . A 16 THR H . 31114 1 124 . 1 . 1 16 16 THR HA H 1 4.732 0.000 . 1 . . . . A 16 THR HA . 31114 1 125 . 1 . 1 16 16 THR HB H 1 3.903 0.002 . 1 . . . . A 16 THR HB . 31114 1 126 . 1 . 1 16 16 THR HG21 H 1 0.390 0.000 . 1 . . . . A 16 THR HG21 . 31114 1 127 . 1 . 1 16 16 THR HG22 H 1 0.390 0.000 . 1 . . . . A 16 THR HG22 . 31114 1 128 . 1 . 1 16 16 THR HG23 H 1 0.390 0.000 . 1 . . . . A 16 THR HG23 . 31114 1 129 . 1 . 1 17 17 THR H H 1 8.079 0.001 . 1 . . . . A 17 THR H . 31114 1 130 . 1 . 1 17 17 THR HA H 1 5.812 0.000 . 1 . . . . A 17 THR HA . 31114 1 131 . 1 . 1 17 17 THR HB H 1 4.309 0.003 . 1 . . . . A 17 THR HB . 31114 1 132 . 1 . 1 17 17 THR HG21 H 1 1.196 0.001 . 1 . . . . A 17 THR HG21 . 31114 1 133 . 1 . 1 17 17 THR HG22 H 1 1.196 0.001 . 1 . . . . A 17 THR HG22 . 31114 1 134 . 1 . 1 17 17 THR HG23 H 1 1.196 0.001 . 1 . . . . A 17 THR HG23 . 31114 1 135 . 1 . 1 18 18 THR H H 1 8.996 0.000 . 1 . . . . A 18 THR H . 31114 1 136 . 1 . 1 18 18 THR HA H 1 4.675 0.002 . 1 . . . . A 18 THR HA . 31114 1 137 . 1 . 1 18 18 THR HB H 1 3.853 0.003 . 1 . . . . A 18 THR HB . 31114 1 138 . 1 . 1 18 18 THR HG21 H 1 0.485 0.002 . 1 . . . . A 18 THR HG21 . 31114 1 139 . 1 . 1 18 18 THR HG22 H 1 0.485 0.002 . 1 . . . . A 18 THR HG22 . 31114 1 140 . 1 . 1 18 18 THR HG23 H 1 0.485 0.002 . 1 . . . . A 18 THR HG23 . 31114 1 141 . 1 . 1 19 19 GLU H H 1 7.954 0.001 . 1 . . . . A 19 GLU H . 31114 1 142 . 1 . 1 19 19 GLU HA H 1 5.176 0.002 . 1 . . . . A 19 GLU HA . 31114 1 143 . 1 . 1 19 19 GLU HB2 H 1 1.946 0.002 . 1 . . . . A 19 GLU HB2 . 31114 1 144 . 1 . 1 19 19 GLU HB3 H 1 1.946 0.002 . 1 . . . . A 19 GLU HB3 . 31114 1 145 . 1 . 1 19 19 GLU HG2 H 1 2.296 0.003 . 2 . . . . A 19 GLU HG2 . 31114 1 146 . 1 . 1 19 19 GLU HG3 H 1 2.058 0.003 . 2 . . . . A 19 GLU HG3 . 31114 1 147 . 1 . 1 20 20 ALA H H 1 9.344 0.000 . 1 . . . . A 20 ALA H . 31114 1 148 . 1 . 1 20 20 ALA HA H 1 4.946 0.001 . 1 . . . . A 20 ALA HA . 31114 1 149 . 1 . 1 20 20 ALA HB1 H 1 1.341 0.001 . 1 . . . . A 20 ALA HB1 . 31114 1 150 . 1 . 1 20 20 ALA HB2 H 1 1.341 0.001 . 1 . . . . A 20 ALA HB2 . 31114 1 151 . 1 . 1 20 20 ALA HB3 H 1 1.341 0.001 . 1 . . . . A 20 ALA HB3 . 31114 1 152 . 1 . 1 21 21 VAL H H 1 8.505 0.000 . 1 . . . . A 21 VAL H . 31114 1 153 . 1 . 1 21 21 VAL HA H 1 4.122 0.001 . 1 . . . . A 21 VAL HA . 31114 1 154 . 1 . 1 21 21 VAL HB H 1 2.200 0.000 . 1 . . . . A 21 VAL HB . 31114 1 155 . 1 . 1 21 21 VAL HG11 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG11 . 31114 1 156 . 1 . 1 21 21 VAL HG12 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG12 . 31114 1 157 . 1 . 1 21 21 VAL HG13 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG13 . 31114 1 158 . 1 . 1 21 21 VAL HG21 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG21 . 31114 1 159 . 1 . 1 21 21 VAL HG22 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG22 . 31114 1 160 . 1 . 1 21 21 VAL HG23 H 1 1.009 0.000 . 1 . . . . A 21 VAL HG23 . 31114 1 161 . 1 . 1 22 22 ASP H H 1 7.343 0.000 . 1 . . . . A 22 ASP H . 31114 1 162 . 1 . 1 22 22 ASP HA H 1 4.760 0.001 . 1 . . . . A 22 ASP HA . 31114 1 163 . 1 . 1 22 22 ASP HB2 H 1 3.044 0.002 . 2 . . . . A 22 ASP HB2 . 31114 1 164 . 1 . 1 22 22 ASP HB3 H 1 2.980 0.001 . 2 . . . . A 22 ASP HB3 . 31114 1 165 . 1 . 1 23 23 ALA H H 1 8.296 0.001 . 1 . . . . A 23 ALA H . 31114 1 166 . 1 . 1 23 23 ALA HA H 1 3.329 0.001 . 1 . . . . A 23 ALA HA . 31114 1 167 . 1 . 1 23 23 ALA HB1 H 1 1.189 0.001 . 1 . . . . A 23 ALA HB1 . 31114 1 168 . 1 . 1 23 23 ALA HB2 H 1 1.189 0.001 . 1 . . . . A 23 ALA HB2 . 31114 1 169 . 1 . 1 23 23 ALA HB3 H 1 1.189 0.001 . 1 . . . . A 23 ALA HB3 . 31114 1 170 . 1 . 1 24 24 ALA H H 1 8.061 0.000 . 1 . . . . A 24 ALA H . 31114 1 171 . 1 . 1 24 24 ALA HA H 1 3.972 0.002 . 1 . . . . A 24 ALA HA . 31114 1 172 . 1 . 1 24 24 ALA HB1 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB1 . 31114 1 173 . 1 . 1 24 24 ALA HB2 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB2 . 31114 1 174 . 1 . 1 24 24 ALA HB3 H 1 1.297 0.002 . 1 . . . . A 24 ALA HB3 . 31114 1 175 . 1 . 1 25 25 THR H H 1 8.283 0.000 . 1 . . . . A 25 THR H . 31114 1 176 . 1 . 1 25 25 THR HA H 1 3.705 0.002 . 1 . . . . A 25 THR HA . 31114 1 177 . 1 . 1 25 25 THR HB H 1 4.027 0.002 . 1 . . . . A 25 THR HB . 31114 1 178 . 1 . 1 25 25 THR HG21 H 1 1.228 0.001 . 1 . . . . A 25 THR HG21 . 31114 1 179 . 1 . 1 25 25 THR HG22 H 1 1.228 0.001 . 1 . . . . A 25 THR HG22 . 31114 1 180 . 1 . 1 25 25 THR HG23 H 1 1.228 0.001 . 1 . . . . A 25 THR HG23 . 31114 1 181 . 1 . 1 26 26 ALA H H 1 7.160 0.000 . 1 . . . . A 26 ALA H . 31114 1 182 . 1 . 1 26 26 ALA HA H 1 3.084 0.001 . 1 . . . . A 26 ALA HA . 31114 1 183 . 1 . 1 26 26 ALA HB1 H 1 0.519 0.001 . 1 . . . . A 26 ALA HB1 . 31114 1 184 . 1 . 1 26 26 ALA HB2 H 1 0.519 0.001 . 1 . . . . A 26 ALA HB2 . 31114 1 185 . 1 . 1 26 26 ALA HB3 H 1 0.519 0.001 . 1 . . . . A 26 ALA HB3 . 31114 1 186 . 1 . 1 27 27 GLU H H 1 8.348 0.000 . 1 . . . . A 27 GLU H . 31114 1 187 . 1 . 1 27 27 GLU HA H 1 2.634 0.001 . 1 . . . . A 27 GLU HA . 31114 1 188 . 1 . 1 27 27 GLU HB2 H 1 1.949 0.000 . 2 . . . . A 27 GLU HB2 . 31114 1 189 . 1 . 1 27 27 GLU HB3 H 1 1.833 0.000 . 2 . . . . A 27 GLU HB3 . 31114 1 190 . 1 . 1 27 27 GLU HG2 H 1 1.611 0.000 . 1 . . . . A 27 GLU HG2 . 31114 1 191 . 1 . 1 27 27 GLU HG3 H 1 1.611 0.000 . 1 . . . . A 27 GLU HG3 . 31114 1 192 . 1 . 1 28 28 LYS H H 1 6.946 0.000 . 1 . . . . A 28 LYS H . 31114 1 193 . 1 . 1 28 28 LYS HA H 1 3.733 0.001 . 1 . . . . A 28 LYS HA . 31114 1 194 . 1 . 1 28 28 LYS HB2 H 1 1.836 0.000 . 1 . . . . A 28 LYS HB2 . 31114 1 195 . 1 . 1 28 28 LYS HB3 H 1 1.836 0.000 . 1 . . . . A 28 LYS HB3 . 31114 1 196 . 1 . 1 28 28 LYS HG2 H 1 1.534 0.004 . 2 . . . . A 28 LYS HG2 . 31114 1 197 . 1 . 1 28 28 LYS HG3 H 1 1.330 0.000 . 2 . . . . A 28 LYS HG3 . 31114 1 198 . 1 . 1 28 28 LYS HD2 H 1 1.614 0.000 . 1 . . . . A 28 LYS HD2 . 31114 1 199 . 1 . 1 28 28 LYS HD3 H 1 1.614 0.000 . 1 . . . . A 28 LYS HD3 . 31114 1 200 . 1 . 1 28 28 LYS HE2 H 1 2.897 0.000 . 1 . . . . A 28 LYS HE2 . 31114 1 201 . 1 . 1 28 28 LYS HE3 H 1 2.897 0.000 . 1 . . . . A 28 LYS HE3 . 31114 1 202 . 1 . 1 29 29 VAL H H 1 7.314 0.000 . 1 . . . . A 29 VAL H . 31114 1 203 . 1 . 1 29 29 VAL HA H 1 3.623 0.000 . 1 . . . . A 29 VAL HA . 31114 1 204 . 1 . 1 29 29 VAL HB H 1 1.755 0.001 . 1 . . . . A 29 VAL HB . 31114 1 205 . 1 . 1 29 29 VAL HG11 H 1 0.801 0.002 . 2 . . . . A 29 VAL HG11 . 31114 1 206 . 1 . 1 29 29 VAL HG12 H 1 0.801 0.002 . 2 . . . . A 29 VAL HG12 . 31114 1 207 . 1 . 1 29 29 VAL HG13 H 1 0.801 0.002 . 2 . . . . A 29 VAL HG13 . 31114 1 208 . 1 . 1 29 29 VAL HG21 H 1 0.907 0.001 . 2 . . . . A 29 VAL HG21 . 31114 1 209 . 1 . 1 29 29 VAL HG22 H 1 0.907 0.001 . 2 . . . . A 29 VAL HG22 . 31114 1 210 . 1 . 1 29 29 VAL HG23 H 1 0.907 0.001 . 2 . . . . A 29 VAL HG23 . 31114 1 211 . 1 . 1 30 30 PHE H H 1 8.525 0.000 . 1 . . . . A 30 PHE H . 31114 1 212 . 1 . 1 30 30 PHE HA H 1 4.805 0.000 . 1 . . . . A 30 PHE HA . 31114 1 213 . 1 . 1 30 30 PHE HB2 H 1 3.340 0.000 . 2 . . . . A 30 PHE HB2 . 31114 1 214 . 1 . 1 30 30 PHE HB3 H 1 2.853 0.001 . 2 . . . . A 30 PHE HB3 . 31114 1 215 . 1 . 1 30 30 PHE HD1 H 1 6.521 0.000 . 3 . . . . A 30 PHE HD1 . 31114 1 216 . 1 . 1 30 30 PHE HD2 H 1 6.553 0.000 . 3 . . . . A 30 PHE HD2 . 31114 1 217 . 1 . 1 30 30 PHE HE1 H 1 7.084 0.000 . 1 . . . . A 30 PHE HE1 . 31114 1 218 . 1 . 1 30 30 PHE HE2 H 1 7.084 0.000 . 1 . . . . A 30 PHE HE2 . 31114 1 219 . 1 . 1 30 30 PHE HZ H 1 7.187 0.001 . 1 . . . . A 30 PHE HZ . 31114 1 220 . 1 . 1 31 31 LYS H H 1 9.099 0.000 . 1 . . . . A 31 LYS H . 31114 1 221 . 1 . 1 31 31 LYS HA H 1 4.175 0.001 . 1 . . . . A 31 LYS HA . 31114 1 222 . 1 . 1 31 31 LYS HB2 H 1 1.663 0.000 . 2 . . . . A 31 LYS HB2 . 31114 1 223 . 1 . 1 31 31 LYS HB3 H 1 1.571 0.003 . 2 . . . . A 31 LYS HB3 . 31114 1 224 . 1 . 1 31 31 LYS HG2 H 1 0.814 0.001 . 2 . . . . A 31 LYS HG2 . 31114 1 225 . 1 . 1 31 31 LYS HG3 H 1 0.488 0.001 . 2 . . . . A 31 LYS HG3 . 31114 1 226 . 1 . 1 31 31 LYS HD2 H 1 1.119 0.002 . 2 . . . . A 31 LYS HD2 . 31114 1 227 . 1 . 1 31 31 LYS HD3 H 1 1.048 0.001 . 2 . . . . A 31 LYS HD3 . 31114 1 228 . 1 . 1 31 31 LYS HE2 H 1 1.931 0.002 . 2 . . . . A 31 LYS HE2 . 31114 1 229 . 1 . 1 31 31 LYS HE3 H 1 1.658 0.001 . 2 . . . . A 31 LYS HE3 . 31114 1 230 . 1 . 1 32 32 GLN H H 1 7.429 0.000 . 1 . . . . A 32 GLN H . 31114 1 231 . 1 . 1 32 32 GLN HA H 1 4.053 0.001 . 1 . . . . A 32 GLN HA . 31114 1 232 . 1 . 1 32 32 GLN HB2 H 1 2.252 0.002 . 2 . . . . A 32 GLN HB2 . 31114 1 233 . 1 . 1 32 32 GLN HB3 H 1 2.206 0.000 . 2 . . . . A 32 GLN HB3 . 31114 1 234 . 1 . 1 32 32 GLN HG2 H 1 2.451 0.000 . 2 . . . . A 32 GLN HG2 . 31114 1 235 . 1 . 1 32 32 GLN HG3 H 1 2.422 0.000 . 2 . . . . A 32 GLN HG3 . 31114 1 236 . 1 . 1 32 32 GLN HE21 H 1 6.891 0.000 . 2 . . . . A 32 GLN HE21 . 31114 1 237 . 1 . 1 32 32 GLN HE22 H 1 7.966 0.000 . 2 . . . . A 32 GLN HE22 . 31114 1 238 . 1 . 1 33 33 TYR H H 1 8.271 0.000 . 1 . . . . A 33 TYR H . 31114 1 239 . 1 . 1 33 33 TYR HA H 1 4.267 0.000 . 1 . . . . A 33 TYR HA . 31114 1 240 . 1 . 1 33 33 TYR HB2 H 1 3.306 0.001 . 1 . . . . A 33 TYR HB2 . 31114 1 241 . 1 . 1 33 33 TYR HB3 H 1 3.306 0.001 . 1 . . . . A 33 TYR HB3 . 31114 1 242 . 1 . 1 33 33 TYR HD1 H 1 6.985 0.000 . 1 . . . . A 33 TYR HD1 . 31114 1 243 . 1 . 1 33 33 TYR HD2 H 1 6.985 0.000 . 1 . . . . A 33 TYR HD2 . 31114 1 244 . 1 . 1 33 33 TYR HE1 H 1 6.737 0.000 . 1 . . . . A 33 TYR HE1 . 31114 1 245 . 1 . 1 33 33 TYR HE2 H 1 6.737 0.000 . 1 . . . . A 33 TYR HE2 . 31114 1 246 . 1 . 1 34 34 ALA H H 1 9.209 0.000 . 1 . . . . A 34 ALA H . 31114 1 247 . 1 . 1 34 34 ALA HA H 1 3.819 0.001 . 1 . . . . A 34 ALA HA . 31114 1 248 . 1 . 1 34 34 ALA HB1 H 1 1.850 0.000 . 1 . . . . A 34 ALA HB1 . 31114 1 249 . 1 . 1 34 34 ALA HB2 H 1 1.850 0.000 . 1 . . . . A 34 ALA HB2 . 31114 1 250 . 1 . 1 34 34 ALA HB3 H 1 1.850 0.000 . 1 . . . . A 34 ALA HB3 . 31114 1 251 . 1 . 1 35 35 ASN H H 1 8.260 0.000 . 1 . . . . A 35 ASN H . 31114 1 252 . 1 . 1 35 35 ASN HA H 1 4.453 0.000 . 1 . . . . A 35 ASN HA . 31114 1 253 . 1 . 1 35 35 ASN HB2 H 1 2.965 0.002 . 2 . . . . A 35 ASN HB2 . 31114 1 254 . 1 . 1 35 35 ASN HB3 H 1 2.929 0.001 . 2 . . . . A 35 ASN HB3 . 31114 1 255 . 1 . 1 35 35 ASN HD21 H 1 6.985 0.000 . 2 . . . . A 35 ASN HD21 . 31114 1 256 . 1 . 1 35 35 ASN HD22 H 1 7.629 0.000 . 2 . . . . A 35 ASN HD22 . 31114 1 257 . 1 . 1 36 36 ASP H H 1 8.965 0.000 . 1 . . . . A 36 ASP H . 31114 1 258 . 1 . 1 36 36 ASP HA H 1 4.365 0.001 . 1 . . . . A 36 ASP HA . 31114 1 259 . 1 . 1 36 36 ASP HB2 H 1 2.726 0.003 . 2 . . . . A 36 ASP HB2 . 31114 1 260 . 1 . 1 36 36 ASP HB3 H 1 2.573 0.003 . 2 . . . . A 36 ASP HB3 . 31114 1 261 . 1 . 1 37 37 ASN H H 1 7.407 0.000 . 1 . . . . A 37 ASN H . 31114 1 262 . 1 . 1 37 37 ASN HA H 1 4.599 0.002 . 1 . . . . A 37 ASN HA . 31114 1 263 . 1 . 1 37 37 ASN HB2 H 1 2.699 0.002 . 2 . . . . A 37 ASN HB2 . 31114 1 264 . 1 . 1 37 37 ASN HB3 H 1 2.119 0.000 . 2 . . . . A 37 ASN HB3 . 31114 1 265 . 1 . 1 37 37 ASN HD21 H 1 6.258 0.000 . 2 . . . . A 37 ASN HD21 . 31114 1 266 . 1 . 1 37 37 ASN HD22 H 1 6.664 0.000 . 2 . . . . A 37 ASN HD22 . 31114 1 267 . 1 . 1 38 38 GLY H H 1 7.820 0.000 . 1 . . . . A 38 GLY H . 31114 1 268 . 1 . 1 38 38 GLY HA2 H 1 3.950 0.000 . 2 . . . . A 38 GLY HA2 . 31114 1 269 . 1 . 1 38 38 GLY HA3 H 1 3.915 0.000 . 2 . . . . A 38 GLY HA3 . 31114 1 270 . 1 . 1 39 39 VAL H H 1 8.116 0.002 . 1 . . . . A 39 VAL H . 31114 1 271 . 1 . 1 39 39 VAL HA H 1 4.181 0.003 . 1 . . . . A 39 VAL HA . 31114 1 272 . 1 . 1 39 39 VAL HB H 1 1.724 0.003 . 1 . . . . A 39 VAL HB . 31114 1 273 . 1 . 1 39 39 VAL HG11 H 1 0.656 0.003 . 2 . . . . A 39 VAL HG11 . 31114 1 274 . 1 . 1 39 39 VAL HG12 H 1 0.656 0.003 . 2 . . . . A 39 VAL HG12 . 31114 1 275 . 1 . 1 39 39 VAL HG13 H 1 0.656 0.003 . 2 . . . . A 39 VAL HG13 . 31114 1 276 . 1 . 1 39 39 VAL HG21 H 1 0.842 0.001 . 2 . . . . A 39 VAL HG21 . 31114 1 277 . 1 . 1 39 39 VAL HG22 H 1 0.842 0.001 . 2 . . . . A 39 VAL HG22 . 31114 1 278 . 1 . 1 39 39 VAL HG23 H 1 0.842 0.001 . 2 . . . . A 39 VAL HG23 . 31114 1 279 . 1 . 1 40 40 ASP H H 1 8.616 0.001 . 1 . . . . A 40 ASP H . 31114 1 280 . 1 . 1 40 40 ASP HA H 1 4.887 0.001 . 1 . . . . A 40 ASP HA . 31114 1 281 . 1 . 1 40 40 ASP HB2 H 1 2.755 0.000 . 2 . . . . A 40 ASP HB2 . 31114 1 282 . 1 . 1 40 40 ASP HB3 H 1 2.590 0.002 . 2 . . . . A 40 ASP HB3 . 31114 1 283 . 1 . 1 41 41 GLY H H 1 7.764 0.000 . 1 . . . . A 41 GLY H . 31114 1 284 . 1 . 1 41 41 GLY HA2 H 1 4.305 0.000 . 2 . . . . A 41 GLY HA2 . 31114 1 285 . 1 . 1 41 41 GLY HA3 H 1 3.618 0.001 . 2 . . . . A 41 GLY HA3 . 31114 1 286 . 1 . 1 42 42 GLU H H 1 8.188 0.001 . 1 . . . . A 42 GLU H . 31114 1 287 . 1 . 1 42 42 GLU HA H 1 4.692 0.002 . 1 . . . . A 42 GLU HA . 31114 1 288 . 1 . 1 42 42 GLU HB2 H 1 2.059 0.003 . 2 . . . . A 42 GLU HB2 . 31114 1 289 . 1 . 1 42 42 GLU HB3 H 1 1.983 0.002 . 2 . . . . A 42 GLU HB3 . 31114 1 290 . 1 . 1 42 42 GLU HG2 H 1 2.361 0.003 . 2 . . . . A 42 GLU HG2 . 31114 1 291 . 1 . 1 42 42 GLU HG3 H 1 2.247 0.001 . 2 . . . . A 42 GLU HG3 . 31114 1 292 . 1 . 1 43 43 TRP H H 1 9.352 0.001 . 1 . . . . A 43 TRP H . 31114 1 293 . 1 . 1 43 43 TRP HA H 1 5.359 0.003 . 1 . . . . A 43 TRP HA . 31114 1 294 . 1 . 1 43 43 TRP HB2 H 1 3.375 0.001 . 2 . . . . A 43 TRP HB2 . 31114 1 295 . 1 . 1 43 43 TRP HB3 H 1 3.166 0.001 . 2 . . . . A 43 TRP HB3 . 31114 1 296 . 1 . 1 43 43 TRP HD1 H 1 7.579 0.000 . 1 . . . . A 43 TRP HD1 . 31114 1 297 . 1 . 1 43 43 TRP HE1 H 1 10.534 0.000 . 1 . . . . A 43 TRP HE1 . 31114 1 298 . 1 . 1 43 43 TRP HE3 H 1 7.628 0.001 . 1 . . . . A 43 TRP HE3 . 31114 1 299 . 1 . 1 43 43 TRP HZ2 H 1 7.354 0.001 . 1 . . . . A 43 TRP HZ2 . 31114 1 300 . 1 . 1 43 43 TRP HZ3 H 1 6.635 0.001 . 1 . . . . A 43 TRP HZ3 . 31114 1 301 . 1 . 1 43 43 TRP HH2 H 1 6.758 0.002 . 1 . . . . A 43 TRP HH2 . 31114 1 302 . 1 . 1 44 44 THR H H 1 9.312 0.001 . 1 . . . . A 44 THR H . 31114 1 303 . 1 . 1 44 44 THR HA H 1 4.835 0.001 . 1 . . . . A 44 THR HA . 31114 1 304 . 1 . 1 44 44 THR HB H 1 4.251 0.003 . 1 . . . . A 44 THR HB . 31114 1 305 . 1 . 1 44 44 THR HG21 H 1 1.204 0.001 . 1 . . . . A 44 THR HG21 . 31114 1 306 . 1 . 1 44 44 THR HG22 H 1 1.204 0.001 . 1 . . . . A 44 THR HG22 . 31114 1 307 . 1 . 1 44 44 THR HG23 H 1 1.204 0.001 . 1 . . . . A 44 THR HG23 . 31114 1 308 . 1 . 1 45 45 TYR H H 1 8.576 0.000 . 1 . . . . A 45 TYR H . 31114 1 309 . 1 . 1 45 45 TYR HA H 1 4.987 0.003 . 1 . . . . A 45 TYR HA . 31114 1 310 . 1 . 1 45 45 TYR HB2 H 1 2.892 0.000 . 2 . . . . A 45 TYR HB2 . 31114 1 311 . 1 . 1 45 45 TYR HB3 H 1 2.507 0.001 . 2 . . . . A 45 TYR HB3 . 31114 1 312 . 1 . 1 45 45 TYR HD1 H 1 7.152 0.000 . 1 . . . . A 45 TYR HD1 . 31114 1 313 . 1 . 1 45 45 TYR HD2 H 1 7.152 0.000 . 1 . . . . A 45 TYR HD2 . 31114 1 314 . 1 . 1 45 45 TYR HE1 H 1 6.365 0.000 . 1 . . . . A 45 TYR HE1 . 31114 1 315 . 1 . 1 45 45 TYR HE2 H 1 6.365 0.000 . 1 . . . . A 45 TYR HE2 . 31114 1 316 . 1 . 1 46 46 ASP H H 1 7.633 0.000 . 1 . . . . A 46 ASP H . 31114 1 317 . 1 . 1 46 46 ASP HA H 1 4.601 0.002 . 1 . . . . A 46 ASP HA . 31114 1 318 . 1 . 1 46 46 ASP HB2 H 1 2.608 0.001 . 2 . . . . A 46 ASP HB2 . 31114 1 319 . 1 . 1 46 46 ASP HB3 H 1 2.275 0.001 . 2 . . . . A 46 ASP HB3 . 31114 1 320 . 1 . 1 47 47 ASP H H 1 8.598 0.001 . 1 . . . . A 47 ASP H . 31114 1 321 . 1 . 1 47 47 ASP HA H 1 4.157 0.002 . 1 . . . . A 47 ASP HA . 31114 1 322 . 1 . 1 47 47 ASP HB2 H 1 2.843 0.000 . 2 . . . . A 47 ASP HB2 . 31114 1 323 . 1 . 1 47 47 ASP HB3 H 1 2.531 0.002 . 2 . . . . A 47 ASP HB3 . 31114 1 324 . 1 . 1 48 48 ALA H H 1 8.356 0.000 . 1 . . . . A 48 ALA H . 31114 1 325 . 1 . 1 48 48 ALA HA H 1 4.122 0.000 . 1 . . . . A 48 ALA HA . 31114 1 326 . 1 . 1 48 48 ALA HB1 H 1 1.514 0.001 . 1 . . . . A 48 ALA HB1 . 31114 1 327 . 1 . 1 48 48 ALA HB2 H 1 1.514 0.001 . 1 . . . . A 48 ALA HB2 . 31114 1 328 . 1 . 1 48 48 ALA HB3 H 1 1.514 0.001 . 1 . . . . A 48 ALA HB3 . 31114 1 329 . 1 . 1 49 49 THR H H 1 7.022 0.000 . 1 . . . . A 49 THR H . 31114 1 330 . 1 . 1 49 49 THR HA H 1 4.408 0.000 . 1 . . . . A 49 THR HA . 31114 1 331 . 1 . 1 49 49 THR HB H 1 4.418 0.000 . 1 . . . . A 49 THR HB . 31114 1 332 . 1 . 1 49 49 THR HG21 H 1 1.085 0.002 . 1 . . . . A 49 THR HG21 . 31114 1 333 . 1 . 1 49 49 THR HG22 H 1 1.085 0.002 . 1 . . . . A 49 THR HG22 . 31114 1 334 . 1 . 1 49 49 THR HG23 H 1 1.085 0.002 . 1 . . . . A 49 THR HG23 . 31114 1 335 . 1 . 1 50 50 LYS H H 1 7.873 0.001 . 1 . . . . A 50 LYS H . 31114 1 336 . 1 . 1 50 50 LYS HA H 1 4.200 0.002 . 1 . . . . A 50 LYS HA . 31114 1 337 . 1 . 1 50 50 LYS HB2 H 1 2.087 0.003 . 2 . . . . A 50 LYS HB2 . 31114 1 338 . 1 . 1 50 50 LYS HB3 H 1 2.022 0.003 . 2 . . . . A 50 LYS HB3 . 31114 1 339 . 1 . 1 50 50 LYS HG2 H 1 1.405 0.000 . 2 . . . . A 50 LYS HG2 . 31114 1 340 . 1 . 1 50 50 LYS HG3 H 1 1.234 0.000 . 2 . . . . A 50 LYS HG3 . 31114 1 341 . 1 . 1 50 50 LYS HD2 H 1 1.715 0.000 . 2 . . . . A 50 LYS HD2 . 31114 1 342 . 1 . 1 50 50 LYS HD3 H 1 1.426 0.005 . 2 . . . . A 50 LYS HD3 . 31114 1 343 . 1 . 1 50 50 LYS HE2 H 1 3.101 0.002 . 2 . . . . A 50 LYS HE2 . 31114 1 344 . 1 . 1 50 50 LYS HE3 H 1 2.973 0.000 . 2 . . . . A 50 LYS HE3 . 31114 1 345 . 1 . 1 51 51 THR H H 1 7.400 0.000 . 1 . . . . A 51 THR H . 31114 1 346 . 1 . 1 51 51 THR HA H 1 5.519 0.000 . 1 . . . . A 51 THR HA . 31114 1 347 . 1 . 1 51 51 THR HB H 1 3.769 0.001 . 1 . . . . A 51 THR HB . 31114 1 348 . 1 . 1 51 51 THR HG21 H 1 1.000 0.001 . 1 . . . . A 51 THR HG21 . 31114 1 349 . 1 . 1 51 51 THR HG22 H 1 1.000 0.001 . 1 . . . . A 51 THR HG22 . 31114 1 350 . 1 . 1 51 51 THR HG23 H 1 1.000 0.001 . 1 . . . . A 51 THR HG23 . 31114 1 351 . 1 . 1 52 52 PHE H H 1 10.388 0.001 . 1 . . . . A 52 PHE H . 31114 1 352 . 1 . 1 52 52 PHE HA H 1 5.689 0.000 . 1 . . . . A 52 PHE HA . 31114 1 353 . 1 . 1 52 52 PHE HB2 H 1 3.287 0.000 . 2 . . . . A 52 PHE HB2 . 31114 1 354 . 1 . 1 52 52 PHE HB3 H 1 3.241 0.000 . 2 . . . . A 52 PHE HB3 . 31114 1 355 . 1 . 1 52 52 PHE HD1 H 1 7.809 0.000 . 1 . . . . A 52 PHE HD1 . 31114 1 356 . 1 . 1 52 52 PHE HD2 H 1 7.809 0.000 . 1 . . . . A 52 PHE HD2 . 31114 1 357 . 1 . 1 52 52 PHE HE1 H 1 7.148 0.003 . 1 . . . . A 52 PHE HE1 . 31114 1 358 . 1 . 1 52 52 PHE HE2 H 1 7.148 0.003 . 1 . . . . A 52 PHE HE2 . 31114 1 359 . 1 . 1 52 52 PHE HZ H 1 6.995 0.000 . 1 . . . . A 52 PHE HZ . 31114 1 360 . 1 . 1 53 53 THR H H 1 9.133 0.001 . 1 . . . . A 53 THR H . 31114 1 361 . 1 . 1 53 53 THR HA H 1 5.218 0.002 . 1 . . . . A 53 THR HA . 31114 1 362 . 1 . 1 53 53 THR HB H 1 3.832 0.000 . 1 . . . . A 53 THR HB . 31114 1 363 . 1 . 1 53 53 THR HG21 H 1 0.969 0.001 . 1 . . . . A 53 THR HG21 . 31114 1 364 . 1 . 1 53 53 THR HG22 H 1 0.969 0.001 . 1 . . . . A 53 THR HG22 . 31114 1 365 . 1 . 1 53 53 THR HG23 H 1 0.969 0.001 . 1 . . . . A 53 THR HG23 . 31114 1 366 . 1 . 1 54 54 VAL H H 1 8.175 0.001 . 1 . . . . A 54 VAL H . 31114 1 367 . 1 . 1 54 54 VAL HA H 1 4.494 0.001 . 1 . . . . A 54 VAL HA . 31114 1 368 . 1 . 1 54 54 VAL HB H 1 -0.272 0.002 . 1 . . . . A 54 VAL HB . 31114 1 369 . 1 . 1 54 54 VAL HG11 H 1 -0.334 0.003 . 2 . . . . A 54 VAL HG11 . 31114 1 370 . 1 . 1 54 54 VAL HG12 H 1 -0.334 0.003 . 2 . . . . A 54 VAL HG12 . 31114 1 371 . 1 . 1 54 54 VAL HG13 H 1 -0.334 0.003 . 2 . . . . A 54 VAL HG13 . 31114 1 372 . 1 . 1 54 54 VAL HG21 H 1 0.398 0.001 . 2 . . . . A 54 VAL HG21 . 31114 1 373 . 1 . 1 54 54 VAL HG22 H 1 0.398 0.001 . 2 . . . . A 54 VAL HG22 . 31114 1 374 . 1 . 1 54 54 VAL HG23 H 1 0.398 0.001 . 2 . . . . A 54 VAL HG23 . 31114 1 375 . 1 . 1 55 55 THR H H 1 8.367 0.000 . 1 . . . . A 55 THR H . 31114 1 376 . 1 . 1 55 55 THR HA H 1 4.681 0.001 . 1 . . . . A 55 THR HA . 31114 1 377 . 1 . 1 55 55 THR HB H 1 3.859 0.001 . 1 . . . . A 55 THR HB . 31114 1 378 . 1 . 1 55 55 THR HG21 H 1 1.247 0.000 . 1 . . . . A 55 THR HG21 . 31114 1 379 . 1 . 1 55 55 THR HG22 H 1 1.247 0.000 . 1 . . . . A 55 THR HG22 . 31114 1 380 . 1 . 1 55 55 THR HG23 H 1 1.247 0.000 . 1 . . . . A 55 THR HG23 . 31114 1 381 . 1 . 1 56 56 GLU H H 1 7.806 0.002 . 1 . . . . A 56 GLU H . 31114 1 382 . 1 . 1 56 56 GLU HA H 1 4.310 0.002 . 1 . . . . A 56 GLU HA . 31114 1 383 . 1 . 1 56 56 GLU HB2 H 1 2.167 0.004 . 2 . . . . A 56 GLU HB2 . 31114 1 384 . 1 . 1 56 56 GLU HB3 H 1 1.940 0.000 . 2 . . . . A 56 GLU HB3 . 31114 1 385 . 1 . 1 56 56 GLU HG2 H 1 2.394 0.000 . 2 . . . . A 56 GLU HG2 . 31114 1 386 . 1 . 1 56 56 GLU HG3 H 1 2.364 0.001 . 2 . . . . A 56 GLU HG3 . 31114 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 31114 _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 ?-? 1.984 2.054 4.29e+08 ga 7025793 ?-? 1.931 2.035 3.38e+08 ga 5064851 ?-? 1.353 1.445 2.69e+08 ga 4922594 ?-? 2.587 2.743 2.64e+08 ga 4403805 ?-? 1.423 1.572 2.47e+08 ga 5067326 ?-? 2.249 2.359 2.09e+08 ga 5451249 ?-? 6.985 7.631 2.01e+08 ga 13716266 ?-? 2.100 2.209 1.91e+08 ga 4042888 ?-? 4.291 4.161 1.80e+08 ga 1 ?-? 4.305 3.616 1.77e+08 ga 1 ?-? 2.566 2.709 1.70e+08 ga 3193590 ?-? 2.971 3.099 1.69e+08 ga 7852496 ?-? 6.784 7.163 1.69e+08 ga 10928101 ?-? 2.779 2.853 1.68e+08 ga 4707148 ?-? 1.724 1.904 1.65e+08 ga 3134346 ?-? -0.273 -0.331 1.61e+08 ga 7321495 ?-? 6.892 7.965 1.55e+08 ga 10457730 ?-? 2.120 2.699 1.52e+08 ga 1 ?-? 1.832 1.945 1.49e+08 ga 2190086 ?-? 2.206 2.414 1.47e+08 ga 2295827 ?-? 3.167 3.370 1.45e+08 ga 1 ?-? 1.235 1.402 1.45e+08 ga 1912307 ?-? 2.508 2.895 1.39e+08 ga 1 ?-? 6.920 7.850 1.39e+08 ga 9123788 ?-? 4.408 4.056 1.34e+08 ga 1 ?-? 6.257 6.665 1.29e+08 ga 7033504 ?-? 1.490 1.622 1.27e+08 ga 2128513 ?-? 6.994 7.145 1.27e+08 ga 5004540 ?-? 2.163 1.943 1.25e+08 ga 2222460 ?-? 2.275 2.609 1.23e+08 ga 1 ?-? 7.084 7.186 1.22e+08 ga 2830176 ?-? 1.235 1.340 1.21e+08 ga 2108773 ?-? 2.058 2.288 1.17e+08 ga 3348325 ?-? 0.903 0.802 1.17e+08 ga 3501050 ?-? 2.139 2.358 1.12e+08 ga 1799519 ?-? 2.531 2.839 1.12e+08 ga 1 ?-? 1.497 1.669 1.09e+08 ga 1822806 ?-? 2.851 3.344 1.08e+08 ga 1 ?-? 6.740 6.978 1.08e+08 ga 6852599 ?-? 1.098 1.406 1.05e+08 ga 2050721 ?-? 2.749 3.416 1.05e+08 ga 1 ?-? -1.134 0.752 1.04e+08 ga 1972344 ?-? 2.516 3.024 1.02e+08 ga 1 ?-? 1.333 1.527 9.29e+07 ga 1600657 ?-? 4.312 8.720 9.02e+07 ga 2518949 ?-? 4.459 8.122 9.01e+07 ga 2727808 ?-? 4.491 8.367 8.91e+07 ga 2726302 ?-? 3.307 6.983 8.81e+07 ga 2745722 ?-? 4.959 9.126 8.81e+07 ga 2285073 ?-? 1.612 1.824 8.80e+07 ga 1547833 ?-? 7.150 7.808 8.71e+07 ga 3043944 ?-? 4.411 1.086 8.64e+07 ga 3550321 ?-? 4.678 7.809 8.12e+07 ga 2770679 ?-? 0.759 0.583 8.08e+07 ga 2613249 ?-? 5.359 9.314 8.03e+07 ga 2478104 ?-? 4.460 8.934 8.01e+07 ga 1881533 ?-? 4.699 9.353 7.87e+07 ga 2505889 ?-? 7.156 0.519 7.87e+07 ga 2911752 ?-? 4.183 8.618 7.81e+07 ga 2695060 ?-? 4.988 9.119 7.73e+07 ga 2412626 ?-? 5.381 9.118 7.34e+07 ga 1895137 ?-? 5.218 8.174 7.13e+07 ga 2408119 ?-? 0.807 0.487 7.05e+07 ga 1510017 ?-? 5.519 10.389 7.02e+07 ga 1695281 ?-? 5.225 8.617 6.98e+07 ga 2123521 ?-? 1.656 1.921 6.91e+07 ga 1184481 ?-? 6.635 6.755 6.79e+07 ga 2739458 ?-? 1.832 6.946 6.77e+07 ga 2284962 ?-? 1.285 0.759 6.65e+07 ga 2052951 ?-? 1.424 1.711 6.51e+07 ga 886066 ?-? 6.924 7.151 6.48e+07 ga 1122051 ?-? 1.833 3.726 6.47e+07 ga 1156603 ?-? 1.298 3.974 6.34e+07 ga 1773430 ?-? 5.599 8.768 6.28e+07 ga 2719474 ?-? 3.306 8.271 6.28e+07 ga 2988609 ?-? 4.982 7.632 6.25e+07 ga 1771001 ?-? 5.173 9.343 6.23e+07 ga 2315861 ?-? 0.842 0.656 6.18e+07 ga 2465386 ?-? 5.181 8.450 5.95e+07 ga 2574596 ?-? 5.690 9.132 5.92e+07 ga 1457540 ?-? 4.944 1.342 5.82e+07 ga 2550517 ?-? 4.836 8.576 5.78e+07 ga 2210324 ?-? 4.602 8.600 5.77e+07 ga 2333554 ?-? 1.725 8.118 5.69e+07 ga 1309696 ?-? 1.417 0.801 5.63e+07 ga 1388088 ?-? 0.760 0.396 5.63e+07 ga 2156002 ?-? 4.676 7.956 5.59e+07 ga 1969770 ?-? 0.397 -0.331 5.55e+07 ga 2704011 ?-? 1.247 3.861 5.47e+07 ga 1737087 ?-? 1.754 0.909 5.44e+07 ga 963239 ?-? 0.865 0.587 5.44e+07 ga 1615998 ?-? 1.010 2.191 5.44e+07 ga 1475356 ?-? 1.515 4.122 5.41e+07 ga 1169214 ?-? 0.969 3.832 5.29e+07 ga 1510043 ?-? 0.972 0.797 5.29e+07 ga 1004323 ?-? 0.538 0.398 5.26e+07 ga 1022179 ?-? 1.754 0.807 5.26e+07 ga 1443534 ?-? 3.617 8.189 5.23e+07 ga 1352469 ?-? 5.225 5.810 5.22e+07 ga 1348907 ?-? 1.001 3.769 5.17e+07 ga 1505360 ?-? 3.943 7.821 5.15e+07 ga 1388050 ?-? 1.726 0.843 5.00e+07 ga 1183096 ?-? 5.810 8.995 4.94e+07 ga 2174286 ?-? 1.947 7.956 4.94e+07 ga 1174606 ?-? 4.676 3.856 4.91e+07 ga 1663318 ?-? 3.083 0.518 4.90e+07 ga 2236216 ?-? 5.295 7.942 4.90e+07 ga 1717508 ?-? 7.398 8.839 4.89e+07 ga 1546365 ?-? 1.996 9.125 4.83e+07 ga 909102 ?-? 1.190 3.330 4.76e+07 ga 1 ?-? 1.850 3.816 4.74e+07 ga 1 ?-? 6.759 7.355 4.73e+07 ga 1915560 ?-? 0.391 3.902 4.72e+07 ga 1478019 ?-? 1.848 7.355 4.68e+07 ga 1709433 ?-? 1.297 8.061 4.67e+07 ga 2754378 ?-? 4.944 8.505 4.64e+07 ga 2123694 ?-? 4.460 1.431 4.62e+07 ga 984991 ?-? 0.487 3.853 4.62e+07 ga 1538570 ?-? 1.407 2.010 4.61e+07 ga 679363 ?-? 1.613 1.945 4.52e+07 ga 766521 ?-? 0.866 0.544 4.49e+07 ga 1321824 ?-? 1.352 0.759 4.49e+07 ga 1071171 ?-? 1.993 0.801 4.48e+07 ga 1708180 ?-? 4.247 1.203 4.48e+07 ga 1563411 ?-? 1.514 8.356 4.47e+07 ga 2361743 ?-? 4.056 7.942 4.46e+07 ga 1184040 ?-? 1.487 1.913 4.46e+07 ga 656516 ?-? 0.909 3.623 4.44e+07 ga 1474248 ?-? 4.311 1.196 4.43e+07 ga 1860232 ?-? 5.220 9.125 4.42e+07 ga 1491380 ?-? 1.849 9.209 4.41e+07 ga 2423482 ?-? 1.189 8.296 4.40e+07 ga 2252677 ?-? 1.726 0.661 4.39e+07 ga 1714624 ?-? 1.754 7.314 4.38e+07 ga 1409717 ?-? 4.266 3.306 4.36e+07 ga 1038027 ?-? 1.443 0.765 4.35e+07 ga 996620 ?-? 1.334 1.837 4.32e+07 ga 777557 ?-? 4.203 7.874 4.30e+07 ga 1796198 ?-? 6.636 7.627 4.30e+07 ga 2383330 ?-? 0.582 0.392 4.28e+07 ga 1329042 ?-? 3.165 9.352 4.25e+07 ga 887460 ?-? 3.416 7.151 4.24e+07 ga 1004467 ?-? 4.884 7.764 4.20e+07 ga 1785176 ?-? 1.944 2.292 4.19e+07 ga 1 ?-? 2.204 4.054 4.19e+07 ga 1 ?-? 1.827 4.064 4.18e+07 ga 929887 ?-? 1.230 3.706 4.15e+07 ga 1467780 ?-? 3.374 7.628 4.13e+07 ga 1141626 ?-? 3.290 7.810 4.12e+07 ga 947012 ?-? 3.238 7.809 4.09e+07 ga 1300108 ?-? 4.185 8.382 4.09e+07 ga 1738245 ?-? 1.612 2.633 4.08e+07 ga 1 ?-? 4.407 9.552 4.07e+07 ga 1207210 ?-? 1.007 8.505 4.04e+07 ga 2170342 ?-? 0.761 0.544 4.03e+07 ga 938040 ?-? 1.831 9.551 4.03e+07 ga 1358838 ?-? 4.733 3.903 4.02e+07 ga 1604731 ?-? 1.044 0.829 3.99e+07 ga 684170 ?-? 1.949 2.383 3.97e+07 ga 717370 ?-? 1.423 0.894 3.89e+07 ga 1907622 ?-? 4.391 4.234 3.87e+07 ga 909712 ?-? 0.907 7.315 3.86e+07 ga 1927538 ?-? 4.160 8.427 3.84e+07 ga 1053728 ?-? 1.340 0.520 3.84e+07 ga 1600249 ?-? 8.266 9.209 3.81e+07 ga 1818399 ?-? 4.310 5.811 3.80e+07 ga 1336472 ?-? 7.022 7.874 3.79e+07 ga 1529503 ?-? 1.951 8.349 3.78e+07 ga 1530236 ?-? 0.762 6.740 3.77e+07 ga 1238274 ?-? 0.582 6.983 3.72e+07 ga 1355940 ?-? 4.734 8.079 3.71e+07 ga 1263181 ?-? 4.490 -0.331 3.70e+07 ga 1705687 ?-? 4.234 1.144 3.68e+07 ga 1528555 ?-? 7.580 10.533 3.68e+07 ga 2397827 ?-? 2.200 4.121 3.68e+07 ga 1349453 ?-? 1.230 4.031 3.68e+07 ga 1107738 ?-? 3.044 8.296 3.67e+07 ga 1295071 ?-? 2.121 7.405 3.65e+07 ga 846647 ?-? 0.543 6.635 3.62e+07 ga 1146348 ?-? 1.098 0.796 3.57e+07 ga 745531 ?-? 8.061 8.290 3.57e+07 ga 1259574 ?-? 1.833 8.349 3.51e+07 ga 1192182 ?-? 2.749 7.154 3.51e+07 ga 733133 ?-? 1.009 4.121 3.50e+07 ga 1912462 ?-? 4.306 8.189 3.50e+07 ga 961894 ?-? 1.663 9.100 3.47e+07 ga 1270273 ?-? 4.959 0.544 3.46e+07 ga 1266601 ?-? 4.178 7.356 3.46e+07 ga 1349647 ?-? 3.338 0.583 3.45e+07 ga 898938 ?-? 2.852 8.525 3.45e+07 ga 1042323 ?-? 3.307 9.209 3.45e+07 ga 1513436 ?-? 4.291 8.426 3.41e+07 ga 959126 ?-? 4.311 2.373 3.41e+07 ga 672679 ?-? 7.630 7.810 3.36e+07 ga 1064572 ?-? 2.206 7.429 3.36e+07 ga 1048378 ?-? 7.081 7.810 3.33e+07 ga 735274 ?-? 3.769 7.399 3.33e+07 ga 822710 ?-? 0.398 8.175 3.32e+07 ga 1030868 ?-? 5.173 1.944 3.31e+07 ga 814472 ?-? 4.311 8.995 3.30e+07 ga 1532512 ?-? 1.616 1.757 3.27e+07 ga 446664 ?-? 1.496 1.824 3.24e+07 ga 554234 ?-? 4.759 2.984 3.21e+07 ga 1 ?-? 7.406 7.821 3.19e+07 ga 1297562 ?-? 1.754 8.525 3.19e+07 ga 1226092 ?-? 1.980 8.188 3.13e+07 ga 809501 ?-? 1.196 5.810 3.09e+07 ga 1120957 ?-? 3.345 6.759 3.09e+07 ga 521772 ?-? 0.803 3.622 3.05e+07 ga 883882 ?-? 4.312 5.600 3.04e+07 ga 783755 ?-? 7.159 8.349 3.03e+07 ga 1445299 ?-? -1.136 0.583 3.02e+07 ga 920611 ?-? 5.218 0.970 3.02e+07 ga 1307906 ?-? 1.980 2.246 3.01e+07 ga 1 ?-? 0.541 9.127 3.01e+07 ga 823793 ?-? 4.982 5.693 3.01e+07 ga 759424 ?-? 3.332 7.155 3.00e+07 ga 696061 ?-? 0.655 0.398 2.99e+07 ga 907185 ?-? 4.248 8.577 2.99e+07 ga 1020693 ?-? 2.724 8.966 2.98e+07 ga 1144709 ?-? 4.489 -0.274 2.98e+07 ga 657128 ?-? 3.289 0.543 2.96e+07 ga 746102 ?-? 2.749 9.118 2.94e+07 ga 660400 ?-? 1.953 7.148 2.94e+07 ga 623648 ?-? 3.330 0.519 2.93e+07 ga 922259 ?-? 4.833 1.204 2.93e+07 ga 1424016 ?-? 1.407 2.088 2.92e+07 ga 460298 ?-? 4.678 1.246 2.92e+07 ga 1369403 ?-? 7.316 8.525 2.92e+07 ga 1472326 ?-? 1.001 0.771 2.91e+07 ga 1213110 ?-? 4.761 8.296 2.87e+07 ga 1740389 ?-? 7.401 7.871 2.86e+07 ga 725239 ?-? 2.982 8.294 2.83e+07 ga 762473 ?-? 1.342 7.158 2.82e+07 ga 1290970 ?-? 4.760 3.042 2.79e+07 ga 1 ?-? 0.754 8.617 2.78e+07 ga 775261 ?-? 1.987 8.382 2.77e+07 ga 640007 ?-? 1.952 2.632 2.75e+07 ga 1 ?-? 4.453 2.964 2.75e+07 ga 821598 ?-? 5.178 7.949 2.74e+07 ga 783679 ?-? 2.048 9.118 2.73e+07 ga 626246 ?-? 1.011 1.233 2.73e+07 ga 783786 ?-? 4.460 0.399 2.73e+07 ga 1019908 ?-? 1.940 7.809 2.73e+07 ga 615139 ?-? 2.120 6.664 2.72e+07 ga 913829 ?-? 1.837 7.314 2.72e+07 ga 807526 ?-? 4.313 0.799 2.72e+07 ga 1133417 ?-? 4.884 2.590 2.72e+07 ga 1 ?-? 4.330 3.768 2.71e+07 ga 665192 ?-? 5.519 1.001 2.69e+07 ga 1097077 ?-? 4.200 7.398 2.68e+07 ga 556365 ?-? 1.994 0.970 2.65e+07 ga 809488 ?-? 1.847 8.262 2.64e+07 ga 1261562 ?-? -1.134 0.543 2.64e+07 ga 723730 ?-? 2.509 8.579 2.63e+07 ga 567925 ?-? 2.968 8.260 2.62e+07 ga 1286285 ?-? 3.327 8.294 2.61e+07 ga 931071 ?-? 2.707 7.406 2.60e+07 ga 474682 ?-? 8.187 8.367 2.60e+07 ga 581969 ?-? 3.414 9.118 2.60e+07 ga 604882 ?-? 4.603 2.275 2.59e+07 ga 1 ?-? 1.434 1.918 2.58e+07 ga 484275 ?-? 3.859 8.366 2.57e+07 ga 911167 ?-? 4.364 2.571 2.56e+07 ga 1 ?-? 5.357 3.371 2.56e+07 ga 1 ?-? 4.601 2.701 2.54e+07 ga 1 ?-? 4.184 0.658 2.54e+07 ga 1059972 ?-? 3.912 7.822 2.53e+07 ga 659084 ?-? 4.160 8.448 2.53e+07 ga 796095 ?-? 1.831 3.970 2.52e+07 ga 436708 ?-? 4.452 2.928 2.51e+07 ga 852990 ?-? 4.294 8.448 2.51e+07 ga 719349 ?-? 2.608 7.632 2.50e+07 ga 554447 ?-? 5.379 3.414 2.47e+07 ga 1 ?-? 4.391 1.146 2.46e+07 ga 1363997 ?-? 5.519 9.120 2.44e+07 ga 585346 ?-? 4.027 7.159 2.42e+07 ga 965087 ?-? 8.999 9.119 2.42e+07 ga 512107 ?-? 1.448 8.719 2.41e+07 ga 489315 ?-? 2.257 7.430 2.40e+07 ga 954643 ?-? 4.306 7.764 2.40e+07 ga 648380 ?-? 1.653 1.118 2.39e+07 ga 417985 ?-? 0.396 -0.270 2.39e+07 ga 610901 ?-? 0.969 8.176 2.39e+07 ga 883949 ?-? 1.690 3.007 2.38e+07 ga 348621 ?-? 2.843 8.599 2.36e+07 ga 1148352 ?-? 1.356 1.912 2.35e+07 ga 351713 ?-? 3.347 6.635 2.35e+07 ga 407052 ?-? 1.190 8.062 2.34e+07 ga 1018589 ?-? 1.008 7.341 2.34e+07 ga 1077693 ?-? 2.045 8.382 2.34e+07 ga 696523 ?-? 2.030 5.599 2.33e+07 ga 476036 ?-? 1.448 8.449 2.32e+07 ga 802418 ?-? 1.950 6.995 2.31e+07 ga 618318 ?-? 4.178 6.758 2.31e+07 ga 709082 ?-? 1.343 4.030 2.31e+07 ga 659310 ?-? 4.028 7.341 2.29e+07 ga 856195 ?-? 3.084 0.488 2.29e+07 ga 956142 ?-? 1.997 0.774 2.29e+07 ga 534155 ?-? 2.751 0.489 2.28e+07 ga 622974 ?-? 2.930 8.262 2.28e+07 ga 887446 ?-? 7.018 8.355 2.27e+07 ga 1021638 ?-? 0.842 4.179 2.26e+07 ga 700732 ?-? 1.342 0.487 2.26e+07 ga 992215 ?-? 4.182 8.116 2.25e+07 ga 707215 ?-? 2.255 8.271 2.25e+07 ga 764006 ?-? 1.189 6.994 2.24e+07 ga 840378 ?-? 7.159 8.283 2.24e+07 ga 1184735 ?-? 1.931 5.600 2.23e+07 ga 338564 ?-? 1.899 9.117 2.23e+07 ga 354419 ?-? 0.759 6.981 2.23e+07 ga 971206 ?-? 4.697 1.982 2.23e+07 ga 460764 ?-? 7.821 8.115 2.21e+07 ga 656966 ?-? 3.969 8.061 2.20e+07 ga 1120097 ?-? 7.188 8.995 2.20e+07 ga 733636 ?-? 1.610 2.895 2.18e+07 ga 426383 ?-? 4.454 8.260 2.18e+07 ga 1121378 ?-? 4.461 1.356 2.17e+07 ga 550476 ?-? 4.409 7.942 2.16e+07 ga 616714 ?-? 1.424 7.399 2.16e+07 ga 761525 ?-? 6.365 7.151 2.16e+07 ga 470639 ?-? 1.296 8.284 2.16e+07 ga 968838 ?-? 1.849 6.758 2.16e+07 ga 890280 ?-? 7.190 0.487 2.15e+07 ga 741394 ?-? 1.230 0.911 2.15e+07 ga 615668 ?-? 4.981 2.894 2.15e+07 ga 1 ?-? 7.429 8.271 2.15e+07 ga 1160509 ?-? 0.844 8.116 2.13e+07 ga 667839 ?-? 7.810 10.389 2.11e+07 ga 1 ?-? 2.933 4.050 2.11e+07 ga 335105 ?-? 1.831 8.841 2.11e+07 ga 512614 ?-? 0.524 6.996 2.10e+07 ga 386821 ?-? 1.720 4.177 2.10e+07 ga 392376 ?-? 0.766 8.720 2.09e+07 ga 593767 ?-? 4.883 2.749 2.09e+07 ga 590156 ?-? 1.087 7.021 2.09e+07 ga 684432 ?-? 4.029 8.283 2.09e+07 ga 1091283 ?-? 4.961 -1.131 2.09e+07 ga 1 ?-? 5.811 7.188 2.08e+07 ga 800390 ?-? 7.581 9.354 2.07e+07 ga 733040 ?-? 9.120 7.154 2.07e+07 ga 442150 ?-? 4.177 9.099 2.06e+07 ga 1021247 ?-? -0.334 8.368 2.06e+07 ga 648027 ?-? 3.291 10.388 2.05e+07 ga 477680 ?-? 9.550 4.049 2.04e+07 ga 829924 ?-? 1.000 10.390 2.03e+07 ga 547278 ?-? 4.697 2.060 2.02e+07 ga 427626 ?-? 4.123 8.357 2.02e+07 ga 931859 ?-? 3.623 7.314 2.00e+07 ga 870269 ?-? 4.681 3.027 2.00e+07 ga 1 ?-? 5.214 1.900 1.99e+07 ga 309258 ?-? 1.514 1.086 1.99e+07 ga 967283 ?-? 4.314 2.011 1.99e+07 ga 304276 ?-? 4.268 6.983 1.99e+07 ga 644700 ?-? 2.844 4.157 1.97e+07 ga 346282 ?-? 4.049 8.266 1.97e+07 ga 595265 ?-? 1.342 7.341 1.97e+07 ga 1082910 ?-? 0.656 8.618 1.97e+07 ga 649175 ?-? 1.514 7.021 1.97e+07 ga 703008 ?-? 0.518 8.348 1.97e+07 ga 1140697 ?-? 4.315 1.097 1.96e+07 ga 309018 ?-? 9.130 9.315 1.96e+07 ga 585435 ?-? 4.492 5.359 1.96e+07 ga 597777 ?-? 5.217 1.994 1.96e+07 ga 543105 ?-? 4.310 2.164 1.96e+07 ga 432173 ?-? 1.576 0.843 1.96e+07 ga 590806 ?-? 7.430 9.100 1.95e+07 ga 1085411 ?-? 1.423 3.102 1.95e+07 ga 314360 ?-? 1.006 1.342 1.95e+07 ga 589550 ?-? 0.487 8.995 1.95e+07 ga 641707 ?-? 4.990 2.044 1.94e+07 ga 445744 ?-? 2.018 5.381 1.94e+07 ga 355748 ?-? 3.241 7.628 1.93e+07 ga 448292 ?-? 4.490 8.174 1.92e+07 ga 508497 ?-? -1.134 8.616 1.92e+07 ga 390411 ?-? 1.577 7.397 1.92e+07 ga 673432 ?-? 1.568 4.172 1.91e+07 ga 397038 ?-? 4.361 2.719 1.91e+07 ga 1 ?-? 8.527 9.100 1.91e+07 ga 1101747 ?-? 4.268 8.270 1.91e+07 ga 941365 ?-? 4.053 7.429 1.91e+07 ga 832324 ?-? 3.832 9.132 1.91e+07 ga 658879 ?-? 2.062 8.189 1.89e+07 ga 512521 ?-? 1.844 6.985 1.89e+07 ga 356950 ?-? 1.427 0.842 1.89e+07 ga 561420 ?-? 0.582 6.748 1.89e+07 ga 613000 ?-? 3.168 7.580 1.88e+07 ga 809194 ?-? 1.417 2.977 1.88e+07 ga 336070 ?-? 1.446 1.858 1.87e+07 ga 399620 ?-? 5.691 3.240 1.87e+07 ga 500694 ?-? 2.199 8.505 1.86e+07 ga 798976 ?-? 1.342 8.505 1.86e+07 ga 995946 ?-? 4.409 7.022 1.85e+07 ga 784477 ?-? 3.817 9.209 1.84e+07 ga 991309 ?-? 4.984 1.994 1.84e+07 ga 498905 ?-? 1.663 3.732 1.83e+07 ga 421990 ?-? 4.267 2.724 1.83e+07 ga 1 ?-? 4.960 10.388 1.82e+07 ga 277858 ?-? 6.368 2.839 1.81e+07 ga 1 ?-? 0.800 8.721 1.81e+07 ga 592582 ?-? 8.263 8.965 1.79e+07 ga 1115301 ?-? 3.083 7.159 1.78e+07 ga 898073 ?-? 8.618 8.769 1.78e+07 ga 656873 ?-? 1.635 2.841 1.77e+07 ga 261138 ?-? 6.947 7.314 1.77e+07 ga 1058242 ?-? 1.629 2.756 1.77e+07 ga 297211 ?-? 1.533 1.837 1.77e+07 ga 500017 ?-? 2.633 8.348 1.76e+07 ga 1010552 ?-? 5.223 1.198 1.76e+07 ga 687865 ?-? 4.312 0.771 1.76e+07 ga 588069 ?-? 2.704 6.664 1.75e+07 ga 645210 ?-? 4.682 8.367 1.75e+07 ga 424969 ?-? 3.617 7.764 1.75e+07 ga 613312 ?-? 3.732 1.574 1.74e+07 ga 399261 ?-? 3.023 8.932 1.74e+07 ga 274902 ?-? 4.835 4.247 1.73e+07 ga 681978 ?-? 4.367 8.964 1.73e+07 ga 872745 ?-? 1.201 2.047 1.73e+07 ga 279929 ?-? 3.373 9.354 1.73e+07 ga 412073 ?-? 0.757 3.820 1.72e+07 ga 484640 ?-? 7.406 8.965 1.71e+07 ga 1046447 ?-? 5.291 3.023 1.71e+07 ga 1 ?-? 2.276 7.633 1.70e+07 ga 564027 ?-? 5.297 8.932 1.69e+07 ga 588209 ?-? 2.097 4.182 1.69e+07 ga 495555 ?-? 2.041 5.519 1.69e+07 ga 370434 ?-? 7.355 10.534 1.68e+07 ga 1135715 ?-? 3.344 0.544 1.68e+07 ga 630997 ?-? 1.187 7.148 1.67e+07 ga 477932 ?-? 4.463 1.576 1.66e+07 ga 406756 ?-? 6.946 8.349 1.66e+07 ga 886170 ?-? 5.598 8.722 1.66e+07 ga 469971 ?-? 5.179 1.737 1.65e+07 ga 443115 ?-? 4.601 7.406 1.65e+07 ga 511279 ?-? 1.577 0.806 1.65e+07 ga 643008 ?-? 1.342 3.085 1.65e+07 ga 482221 ?-? 4.458 0.897 1.64e+07 ga 943085 ?-? 2.532 8.600 1.63e+07 ga 880419 ?-? 1.340 9.343 1.62e+07 ga 711840 ?-? 4.459 7.400 1.62e+07 ga 511559 ?-? 0.655 -0.332 1.61e+07 ga 781166 ?-? 2.100 2.417 1.61e+07 ga 457832 ?-? 0.540 6.755 1.61e+07 ga 512640 ?-? 2.512 8.931 1.60e+07 ga 1 ?-? 5.606 2.126 1.60e+07 ga 1 ?-? 3.707 8.283 1.60e+07 ga 621238 ?-? 4.836 9.313 1.60e+07 ga 638360 ?-? 9.553 4.070 1.59e+07 ga 884383 ?-? 3.706 4.024 1.59e+07 ga 621241 ?-? 5.219 3.834 1.59e+07 ga 513988 ?-? 5.225 7.190 1.59e+07 ga 415249 ?-? 1.950 9.350 1.59e+07 ga 286927 ?-? 3.247 10.387 1.59e+07 ga 277273 ?-? 3.414 0.520 1.58e+07 ga 340369 ?-? 1.405 9.126 1.58e+07 ga 302888 ?-? 1.663 7.430 1.58e+07 ga 412631 ?-? 4.601 2.607 1.58e+07 ga 1 ?-? 1.596 0.762 1.58e+07 ga 210638 ?-? 2.449 4.052 1.58e+07 ga 309112 ?-? 2.161 7.811 1.57e+07 ga 449169 ?-? 1.246 7.810 1.57e+07 ga 512773 ?-? 1.569 9.100 1.57e+07 ga 672083 ?-? 1.245 1.718 1.56e+07 ga 290552 ?-? 5.173 1.906 1.56e+07 ga 474910 ?-? 1.726 0.755 1.55e+07 ga 387221 ?-? 3.373 9.314 1.54e+07 ga 393136 ?-? 7.083 0.391 1.54e+07 ga 434979 ?-? 2.015 7.155 1.54e+07 ga 314281 ?-? -0.337 8.180 1.53e+07 ga 1 ?-? 4.677 2.517 1.53e+07 ga 1 ?-? 0.910 1.232 1.53e+07 ga 422557 ?-? 1.842 2.635 1.53e+07 ga 1 ?-? 3.339 8.525 1.53e+07 ga 462775 ?-? 5.361 3.180 1.52e+07 ga 1 ?-? 4.886 8.614 1.52e+07 ga 564457 ?-? 1.736 3.088 1.52e+07 ga 410721 ?-? 4.313 9.124 1.52e+07 ga 507004 ?-? 2.387 0.656 1.52e+07 ga 463884 ?-? 1.239 7.161 1.52e+07 ga 648588 ?-? -1.133 0.392 1.51e+07 ga 378688 ?-? 0.793 9.124 1.51e+07 ga 358852 ?-? 3.240 0.544 1.51e+07 ga 620013 ?-? 4.605 2.121 1.51e+07 ga 306010 ?-? 3.418 7.090 1.51e+07 ga 1 ?-? 4.601 7.634 1.51e+07 ga 285832 ?-? 1.851 4.179 1.50e+07 ga 427147 ?-? 2.516 5.292 1.50e+07 ga 510566 ?-? 4.412 1.936 1.50e+07 ga 222012 ?-? 4.122 8.505 1.49e+07 ga 875474 ?-? 4.167 7.874 1.48e+07 ga 518391 ?-? 2.258 4.058 1.47e+07 ga 534607 ?-? 2.891 8.576 1.47e+07 ga 353430 ?-? 2.757 8.614 1.47e+07 ga 450318 ?-? 1.849 0.757 1.47e+07 ga 539908 ?-? 2.016 4.196 1.46e+07 ga 1 ?-? 5.180 1.434 1.46e+07 ga 314046 ?-? 1.611 7.151 1.46e+07 ga 503545 ?-? 0.390 8.768 1.45e+07 ga 749927 ?-? 2.570 8.965 1.45e+07 ga 463751 ?-? 2.085 5.386 1.45e+07 ga 316097 ?-? 0.400 8.935 1.45e+07 ga 331319 ?-? 8.446 8.720 1.44e+07 ga 417053 ?-? -0.270 8.172 1.43e+07 ga 1 ?-? 1.423 8.122 1.43e+07 ga 362717 ?-? 0.394 6.983 1.43e+07 ga 431070 ?-? -0.334 7.355 1.43e+07 ga 466433 ?-? 3.172 7.628 1.42e+07 ga 376183 ?-? 4.312 7.805 1.42e+07 ga 502155 ?-? 6.531 7.087 1.42e+07 ga 288599 ?-? 2.848 6.635 1.42e+07 ga 347238 ?-? 1.754 3.621 1.42e+07 ga 455547 ?-? 4.306 1.933 1.41e+07 ga 388600 ?-? 5.602 8.430 1.41e+07 ga 447740 ?-? 2.167 9.553 1.41e+07 ga 422011 ?-? 4.699 8.189 1.40e+07 ga 534938 ?-? 1.723 3.819 1.40e+07 ga 512740 ?-? 4.460 0.759 1.40e+07 ga 540571 ?-? 4.393 7.399 1.40e+07 ga 401216 ?-? 4.988 5.174 1.40e+07 ga 239367 ?-? 6.662 7.406 1.39e+07 ga 482742 ?-? 4.458 8.171 1.39e+07 ga 336217 ?-? 0.390 6.740 1.38e+07 ga 647705 ?-? 4.992 2.126 1.38e+07 ga 1 ?-? 6.944 3.711 1.38e+07 ga 525609 ?-? 5.813 8.077 1.37e+07 ga 393101 ?-? 3.904 8.084 1.37e+07 ga 331560 ?-? 2.749 5.381 1.37e+07 ga 221229 ?-? 0.489 9.113 1.37e+07 ga 350011 ?-? 2.460 7.965 1.37e+07 ga 516526 ?-? 2.958 8.964 1.36e+07 ga 435196 ?-? 4.194 1.401 1.36e+07 ga 221482 ?-? 3.612 -0.331 1.36e+07 ga 416389 ?-? 4.945 9.344 1.36e+07 ga 429932 ?-? 4.064 8.838 1.36e+07 ga 267929 ?-? 0.803 3.856 1.35e+07 ga 537598 ?-? 1.240 1.682 1.35e+07 ga 234238 ?-? 4.464 8.720 1.35e+07 ga 283477 ?-? 2.918 8.964 1.35e+07 ga 630223 ?-? 2.748 0.522 1.34e+07 ga 502740 ?-? 5.176 9.123 1.34e+07 ga 241622 ?-? 1.465 4.064 1.34e+07 ga 348064 ?-? 4.963 3.282 1.34e+07 ga 232477 ?-? 6.947 3.737 1.34e+07 ga 679879 ?-? 0.760 8.768 1.33e+07 ga 479851 ?-? 4.410 2.165 1.33e+07 ga 184171 ?-? 1.891 1.005 1.33e+07 ga 354533 ?-? 1.236 8.285 1.32e+07 ga 233151 ?-? 1.090 0.771 1.32e+07 ga 762312 ?-? 5.183 8.124 1.32e+07 ga 461769 ?-? 3.236 6.637 1.32e+07 ga 363627 ?-? 5.600 0.768 1.32e+07 ga 458371 ?-? 1.940 9.551 1.32e+07 ga 472085 ?-? 8.355 8.600 1.31e+07 ga 684275 ?-? 4.698 7.580 1.31e+07 ga 872079 ?-? 3.855 7.079 1.30e+07 ga 274317 ?-? 0.400 1.849 1.30e+07 ga 569220 ?-? 2.059 9.348 1.30e+07 ga 331873 ?-? 7.078 0.488 1.30e+07 ga 462785 ?-? -0.334 7.763 1.30e+07 ga 617905 ?-? 7.148 0.486 1.29e+07 ga 516420 ?-? 2.893 7.809 1.29e+07 ga 347386 ?-? 1.283 0.399 1.29e+07 ga 366388 ?-? 1.347 0.396 1.28e+07 ga 211785 ?-? 5.692 7.808 1.28e+07 ga 331480 ?-? 1.343 0.802 1.28e+07 ga 287750 ?-? 7.339 8.504 1.28e+07 ga 698594 ?-? 7.400 7.637 1.27e+07 ga 318355 ?-? 1.830 7.152 1.27e+07 ga 247690 ?-? 6.996 7.805 1.27e+07 ga 227429 ?-? 0.895 8.123 1.27e+07 ga 350425 ?-? 1.565 7.428 1.27e+07 ga 301804 ?-? 5.222 2.035 1.26e+07 ga 276891 ?-? 4.055 7.397 1.26e+07 ga 318013 ?-? 8.839 9.551 1.25e+07 ga 652618 ?-? 2.050 8.616 1.25e+07 ga 222575 ?-? 7.808 9.122 1.24e+07 ga 267209 ?-? 2.632 6.945 1.24e+07 ga 252219 ?-? 3.284 9.131 1.24e+07 ga 208233 ?-? 1.905 8.122 1.24e+07 ga 226940 ?-? 2.510 0.798 1.24e+07 ga 283917 ?-? 1.620 6.996 1.24e+07 ga 193149 ?-? -1.134 0.857 1.23e+07 ga 221294 ?-? 1.632 0.792 1.23e+07 ga 336018 ?-? 1.538 6.945 1.23e+07 ga 450569 ?-? 0.488 4.173 1.22e+07 ga 228535 ?-? 1.654 1.046 1.22e+07 ga 242079 ?-? 7.156 7.343 1.22e+07 ga 303497 ?-? 4.762 7.341 1.22e+07 ga 548961 ?-? 1.349 8.617 1.22e+07 ga 195287 ?-? 1.476 9.552 1.22e+07 ga 391405 ?-? 6.984 8.271 1.22e+07 ga 312722 ?-? 0.803 8.526 1.21e+07 ga 527513 ?-? 1.338 6.946 1.21e+07 ga 220479 ?-? 1.752 0.487 1.20e+07 ga 337991 ?-? 4.744 1.202 1.20e+07 ga 297248 ?-? 0.818 3.819 1.20e+07 ga 210538 ?-? 4.962 8.617 1.19e+07 ga 1 ?-? 1.332 3.731 1.19e+07 ga 373007 ?-? 10.390 5.697 1.19e+07 ga 229240 ?-? 1.717 2.966 1.19e+07 ga 258834 ?-? 4.312 2.131 1.19e+07 ga 414704 ?-? 3.415 7.186 1.19e+07 ga 457806 ?-? 7.081 0.522 1.18e+07 ga 212644 ?-? 1.710 4.211 1.18e+07 ga 224267 ?-? 6.670 6.979 1.18e+07 ga 320465 ?-? 6.262 6.736 1.17e+07 ga 326448 ?-? 2.850 9.100 1.17e+07 ga 341923 ?-? 2.515 7.162 1.17e+07 ga 418902 ?-? 1.635 1.003 1.17e+07 ga 265271 ?-? 2.591 8.616 1.17e+07 ga 298782 ?-? 3.950 8.113 1.17e+07 ga 326555 ?-? 4.990 2.366 1.17e+07 ga 275004 ?-? 1.478 8.618 1.16e+07 ga 330089 ?-? 4.458 1.291 1.16e+07 ga 247184 ?-? 1.238 3.009 1.16e+07 ga 192143 ?-? 1.355 8.716 1.16e+07 ga 335268 ?-? 1.951 3.969 1.16e+07 ga 271392 ?-? -0.332 10.534 1.15e+07 ga 692477 ?-? 1.206 9.314 1.15e+07 ga 425463 ?-? 1.285 0.583 1.14e+07 ga 457057 ?-? 4.678 8.995 1.14e+07 ga 583404 ?-? 3.305 6.744 1.14e+07 ga 508155 ?-? 4.732 8.768 1.14e+07 ga 672179 ?-? 0.546 8.173 1.14e+07 ga 310839 ?-? 0.534 7.809 1.13e+07 ga 289674 ?-? 4.940 1.239 1.13e+07 ga 219370 ?-? 5.228 1.477 1.13e+07 ga 219203 ?-? 4.489 0.397 1.13e+07 ga 563624 ?-? 3.341 9.098 1.13e+07 ga 211157 ?-? 5.519 7.401 1.12e+07 ga 262372 ?-? 4.403 7.806 1.12e+07 ga 284880 ?-? 2.856 6.761 1.12e+07 ga 252927 ?-? 5.380 7.155 1.12e+07 ga 276162 ?-? 2.121 3.817 1.12e+07 ga 349283 ?-? 2.120 6.257 1.11e+07 ga 378131 ?-? 3.818 8.120 1.11e+07 ga 1 ?-? 7.591 7.142 1.11e+07 ga 273241 ?-? 0.545 -0.331 1.11e+07 ga 427514 ?-? 1.664 0.837 1.10e+07 ga 211046 ?-? 4.410 0.658 1.10e+07 ga 276203 ?-? 5.811 8.617 1.10e+07 ga 451999 ?-? 1.705 3.105 1.09e+07 ga 166077 ?-? 4.675 8.935 1.09e+07 ga 167255 ?-? 1.187 6.921 1.09e+07 ga 288750 ?-? 5.173 2.046 1.08e+07 ga 264046 ?-? 5.360 9.355 1.08e+07 ga 366152 ?-? 3.815 6.980 1.08e+07 ga 434798 ?-? 7.151 9.342 1.07e+07 ga 421472 ?-? 1.910 8.449 1.07e+07 ga 411074 ?-? 2.894 7.152 1.07e+07 ga 319865 ?-? 2.745 7.100 1.06e+07 ga 1 ?-? 0.390 8.078 1.06e+07 ga 1 ?-? 4.732 0.391 1.06e+07 ga 470143 ?-? 0.795 8.432 1.05e+07 ga 175066 ?-? 1.230 7.876 1.05e+07 ga 331663 ?-? 1.246 0.753 1.05e+07 ga 684641 ?-? 2.852 0.581 1.05e+07 ga 290369 ?-? 0.870 9.127 1.05e+07 ga 229726 ?-? 2.121 8.380 1.05e+07 ga 207174 ?-? 1.288 8.718 1.05e+07 ga 207256 ?-? 2.535 4.160 1.04e+07 ga 355193 ?-? 5.520 3.771 1.04e+07 ga 346906 ?-? 4.985 8.574 1.04e+07 ga 1 ?-? 4.800 3.305 1.04e+07 ga 219900 ?-? 0.821 9.099 1.04e+07 ga 369399 ?-? 4.991 8.383 1.03e+07 ga 409909 ?-? 4.154 8.599 1.03e+07 ga 594612 ?-? 4.878 0.658 1.02e+07 ga 197173 ?-? 5.353 7.576 1.02e+07 ga 218988 ?-? 2.202 8.270 1.02e+07 ga 414269 ?-? 7.344 8.284 1.01e+07 ga 221272 ?-? 4.488 9.314 1.01e+07 ga 270172 ?-? 2.699 0.804 1.01e+07 ga 406149 ?-? 9.125 1.001 1.00e+07 ga 401995 ?-? 2.974 4.055 1.00e+07 ga 345332 ?-? 1.905 1.197 1.00e+07 ga 335921 ?-? 4.235 7.398 9.97e+06 ga 362794 ?-? 4.195 6.362 9.96e+06 ga 261185 ?-? 4.959 0.755 9.94e+06 ga 300078 ?-? 6.255 7.407 9.89e+06 ga 204285 ?-? 1.612 6.946 9.88e+06 ga 317486 ?-? 0.484 7.357 9.88e+06 ga 169925 ?-? 2.615 3.767 9.87e+06 ga 255524 ?-? 1.832 0.911 9.82e+06 ga 216462 ?-? 1.944 6.946 9.79e+06 ga 288508 ?-? 7.149 7.626 9.79e+06 ga 270703 ?-? 0.789 8.935 9.78e+06 ga 175944 ?-? 2.532 8.357 9.77e+06 ga 358343 ?-? 2.750 7.190 9.77e+06 ga 357515 ?-? 1.943 0.657 9.74e+06 ga 321066 ?-? 2.224 4.192 9.73e+06 ga 328459 ?-? 3.299 0.581 9.72e+06 ga 568083 ?-? 4.976 2.509 9.70e+06 ga 253890 ?-? 1.001 2.042 9.66e+06 ga 377276 ?-? 1.360 8.936 9.64e+06 ga 148658 ?-? 2.087 7.149 9.63e+06 ga 187700 ?-? 1.831 1.144 9.61e+06 ga 439080 ?-? 7.404 2.583 9.58e+06 ga 311375 ?-? 1.478 3.005 9.58e+06 ga 177265 ?-? 1.659 0.482 9.55e+06 ga 286066 ?-? 5.216 0.542 9.55e+06 ga 405306 ?-? 1.146 8.839 9.52e+06 ga 274543 ?-? 5.688 7.632 9.50e+06 ga 371188 ?-? 9.126 10.388 9.49e+06 ga 348542 ?-? 2.124 0.767 9.49e+06 ga 244036 ?-? 1.205 8.573 9.46e+06 ga 380879 ?-? 5.350 7.625 9.45e+06 ga 201146 ?-? 1.247 8.372 9.41e+06 ga 248528 ?-? 4.953 0.581 9.34e+06 ga 165311 ?-? 7.763 10.535 9.34e+06 ga 522676 ?-? 3.904 6.736 9.33e+06 ga 208441 ?-? 4.457 7.822 9.30e+06 ga 202433 ?-? 2.398 4.065 9.30e+06 ga 204573 ?-? 4.234 8.844 9.28e+06 ga 219791 ?-? 1.503 4.070 9.28e+06 ga 227334 ?-? 9.131 0.970 9.27e+06 ga 343461 ?-? 3.024 7.164 9.26e+06 ga 336161 ?-? 6.635 7.353 9.25e+06 ga 177687 ?-? 1.661 4.171 9.22e+06 ga 340217 ?-? 2.127 2.968 9.22e+06 ga 205167 ?-? 4.332 7.396 9.19e+06 ga 191117 ?-? 3.049 8.061 9.18e+06 ga 1 ?-? 8.168 8.932 9.16e+06 ga 1 ?-? 8.177 9.131 8.97e+06 ga 184926 ?-? 3.727 7.316 8.95e+06 ga 305113 ?-? 2.059 3.861 8.92e+06 ga 232637 ?-? 4.051 0.656 8.91e+06 ga 228261 ?-? 4.135 7.017 8.91e+06 ga 226470 ?-? 0.802 7.315 8.91e+06 ga 303979 ?-? 0.908 3.085 8.90e+06 ga 431016 ?-? 3.298 7.628 8.89e+06 ga 166158 ?-? 4.062 0.842 8.86e+06 ga 260561 ?-? 1.844 0.582 8.84e+06 ga 358068 ?-? 1.409 7.872 8.84e+06 ga 221807 ?-? 5.360 8.362 8.82e+06 ga 221558 ?-? 3.620 2.252 8.82e+06 ga 305781 ?-? 3.238 9.133 8.81e+06 ga 393454 ?-? 3.901 8.769 8.80e+06 ga 290789 ?-? 4.308 -0.328 8.79e+06 ga 190775 ?-? 2.127 0.843 8.76e+06 ga 168477 ?-? 5.180 1.480 8.73e+06 ga 199803 ?-? 3.730 9.100 8.72e+06 ga 415542 ?-? 1.930 8.771 8.71e+06 ga 306391 ?-? 4.954 3.242 8.64e+06 ga 347630 ?-? 2.711 6.260 8.60e+06 ga 204323 ?-? 3.817 7.403 8.58e+06 ga 308772 ?-? 3.824 8.172 8.53e+06 ga 268810 ?-? 4.308 1.967 8.47e+06 ga 283769 ?-? 2.379 8.618 8.42e+06 ga 212474 ?-? 1.341 0.893 8.41e+06 ga 475865 ?-? 3.922 8.118 8.38e+06 ga 347300 ?-? 4.389 8.831 8.37e+06 ga 488935 ?-? 1.850 0.660 8.36e+06 ga 315214 ?-? 7.157 7.310 8.33e+06 ga 199296 ?-? 3.415 0.488 8.32e+06 ga 351708 ?-? 2.700 0.845 8.32e+06 ga 215159 ?-? 3.622 2.208 8.29e+06 ga 231265 ?-? 1.000 7.390 8.27e+06 ga 190684 ?-? 4.990 9.346 8.27e+06 ga 1 ?-? 4.405 7.872 8.25e+06 ga 303553 ?-? 3.856 7.187 8.23e+06 ga 274640 ?-? 1.204 3.836 8.22e+06 ga 247058 ?-? 1.352 0.843 8.22e+06 ga 259366 ?-? 2.751 7.767 8.15e+06 ga 196157 ?-? -0.272 8.365 8.14e+06 ga 1 ?-? 6.531 7.808 8.14e+06 ga 205146 ?-? 6.982 9.210 8.14e+06 ga 464365 ?-? 1.236 3.089 8.08e+06 ga 206423 ?-? 7.409 8.119 8.04e+06 ga 188401 ?-? 1.615 8.348 8.02e+06 ga 401386 ?-? 1.196 0.520 8.01e+06 ga 189290 ?-? 5.692 3.285 7.99e+06 ga 213312 ?-? 1.513 9.551 7.97e+06 ga 379074 ?-? 2.591 7.763 7.97e+06 ga 203558 ?-? 4.407 2.379 7.93e+06 ga 232832 ?-? 3.415 7.806 7.89e+06 ga 303866 ?-? 3.830 9.310 7.86e+06 ga 170813 ?-? 3.371 7.581 7.86e+06 ga 423214 ?-? 4.600 7.821 7.86e+06 ga 205776 ?-? 1.719 7.874 7.81e+06 ga 311518 ?-? 6.519 7.156 7.79e+06 ga 177752 ?-? 2.370 7.851 7.79e+06 ga 268457 ?-? 0.910 8.527 7.75e+06 ga 304388 ?-? 1.918 0.803 7.67e+06 ga 227032 ?-? 0.800 3.305 7.67e+06 ga 262598 ?-? 0.754 -0.331 7.63e+06 ga 279559 ?-? 2.629 7.153 7.61e+06 ga 229474 ?-? 1.573 0.896 7.61e+06 ga 361148 ?-? 1.197 8.993 7.61e+06 ga 403491 ?-? 1.845 3.302 7.60e+06 ga 223261 ?-? 0.391 7.186 7.55e+06 ga 235096 ?-? 4.941 1.014 7.51e+06 ga 409395 ?-? 4.268 8.965 7.41e+06 ga 303073 ?-? 2.208 8.380 7.40e+06 ga 214307 ?-? 2.695 3.811 7.36e+06 ga 249914 ?-? 4.247 9.313 7.33e+06 ga 255875 ?-? 1.759 3.081 7.32e+06 ga 497627 ?-? 1.223 7.342 7.30e+06 ga 212748 ?-? 1.200 8.615 7.29e+06 ga 206767 ?-? 1.104 9.126 7.28e+06 ga 188647 ?-? 7.084 8.993 7.27e+06 ga 191384 ?-? 0.659 7.761 7.24e+06 ga 217232 ?-? 0.657 8.111 7.23e+06 ga 1 ?-? -0.335 1.848 7.22e+06 ga 331802 ?-? 1.652 10.536 7.19e+06 ga 215785 ?-? 4.677 0.488 7.17e+06 ga 357036 ?-? 2.899 7.626 7.17e+06 ga 165886 ?-? 2.028 8.768 7.17e+06 ga 279210 ?-? 4.889 -0.334 7.08e+06 ga 253384 ?-? 4.405 1.512 7.07e+06 ga 276798 ?-? 0.489 7.954 7.07e+06 ga 260077 ?-? 2.636 2.852 7.07e+06 ga 225967 ?-? 3.084 7.314 7.01e+06 ga 324718 ?-? 1.197 8.084 7.01e+06 ga 388908 ?-? 2.118 0.805 7.01e+06 ga 173637 ?-? 3.366 7.807 7.00e+06 ga 177252 ?-? 0.398 7.363 6.99e+06 ga 175138 ?-? 4.271 2.577 6.99e+06 ga 370728 ?-? 2.976 7.340 6.89e+06 ga 201843 ?-? 0.394 8.613 6.79e+06 ga 216684 ?-? 0.394 5.814 6.73e+06 ga 226007 ?-? 1.930 8.429 6.73e+06 ga 247598 ?-? 2.200 7.341 6.67e+06 ga 306476 ?-? 0.862 8.722 6.67e+06 ga 181448 ?-? 2.039 8.424 6.49e+06 ga 172885 ?-? 3.707 7.161 6.47e+06 ga 256550 ?-? 5.361 -0.331 6.43e+06 ga 252031 ?-? -0.335 7.580 6.41e+06 ga 361933 ?-? 7.399 9.553 6.38e+06 ga 208579 ?-? 3.171 9.316 6.38e+06 ga 179506 ?-? 4.956 1.000 6.32e+06 ga 359642 ?-? 1.228 8.505 6.30e+06 ga 283432 ?-? 4.457 0.806 6.29e+06 ga 268640 ?-? 4.602 8.356 6.29e+06 ga 254601 ?-? 2.510 7.807 6.27e+06 ga 191374 ?-? 0.853 8.614 6.25e+06 ga 220037 ?-? 4.121 7.342 6.23e+06 ga 284166 ?-? 6.379 1.191 6.20e+06 ga 176163 ?-? 5.813 9.120 6.15e+06 ga 172128 ?-? 2.363 9.127 6.10e+06 ga 212705 ?-? 4.040 6.900 6.06e+06 ga 181595 ?-? 1.289 0.547 6.03e+06 ga 273105 ?-? 5.225 0.802 6.02e+06 ga 231833 ?-? 4.032 1.009 5.97e+06 ga 249684 ?-? 3.623 8.524 5.92e+06 ga 309665 ?-? 1.563 0.505 5.92e+06 ga 202329 ?-? 6.635 7.807 5.89e+06 ga 268535 ?-? 6.990 8.347 5.87e+06 ga 610041 ?-? 6.566 7.062 5.84e+06 ga 250542 ?-? 4.180 9.207 5.80e+06 ga 264228 ?-? 5.228 8.994 5.80e+06 ga 240545 ?-? 3.973 8.349 5.69e+06 ga 376989 ?-? 2.835 8.352 5.66e+06 ga 216535 ?-? 2.853 0.546 5.62e+06 ga 234998 ?-? 3.851 8.995 5.60e+06 ga 251765 ?-? 1.360 8.450 5.55e+06 ga 328290 ?-? 4.981 9.000 5.51e+06 ga 182376 ?-? 2.845 6.524 5.50e+06 ga 182353 ?-? 4.984 7.149 5.50e+06 ga 189108 ?-? 4.456 8.968 5.46e+06 ga 366048 ?-? 5.519 7.806 5.41e+06 ga 263585 ?-? 7.190 8.620 5.40e+06 ga 201753 ?-? 4.178 7.431 5.39e+06 ga 255524 ?-? 2.136 9.110 5.38e+06 ga 195909 ?-? 4.323 1.000 5.37e+06 ga 277419 ?-? 2.208 4.170 5.34e+06 ga 206153 ?-? 3.330 8.065 5.32e+06 ga 201619 ?-? 1.281 0.843 5.31e+06 ga 244864 ?-? 5.296 1.493 5.24e+06 ga 208730 ?-? 0.970 7.162 5.24e+06 ga 286709 ?-? 3.974 8.283 5.19e+06 ga 242856 ?-? 6.251 6.981 5.16e+06 ga 249434 ?-? 0.396 6.764 5.13e+06 ga 250102 ?-? 3.280 6.640 5.06e+06 ga 259801 ?-? 4.694 2.367 5.06e+06 ga 198958 ?-? 0.659 -0.277 5.05e+06 ga 205617 ?-? 1.671 1.027 5.05e+06 ga 219999 ?-? 3.624 7.429 5.02e+06 ga 235856 ?-? 1.654 0.504 4.94e+06 ga 272046 ?-? 2.633 8.525 4.79e+06 ga 261464 ?-? 0.540 7.628 4.74e+06 ga 259283 ?-? 2.986 1.009 4.68e+06 ga 265384 ?-? 0.971 6.784 4.68e+06 ga 263391 ?-? 2.706 0.897 4.66e+06 ga 168161 ?-? 1.842 0.851 4.61e+06 ga 163101 ?-? 2.381 7.806 4.59e+06 ga 170507 ?-? 4.274 9.210 4.58e+06 ga 211118 ?-? 7.091 9.111 4.57e+06 ga 218592 ?-? 0.394 5.604 4.56e+06 ga 185394 ?-? 3.816 8.260 4.53e+06 ga 212788 ?-? 1.682 0.804 4.44e+06 ga 225062 ?-? 0.794 6.785 4.27e+06 ga 186213 ?-? 5.601 0.803 4.27e+06 ga 245015 ?-? -1.123 9.124 4.23e+06 ga 178569 ?-? 0.559 -0.272 4.21e+06 ga 170341 ?-? 6.515 7.059 4.21e+06 ga 178476 ?-? 7.399 2.607 4.21e+06 ga 230918 ?-? 4.156 6.362 4.17e+06 ga 222622 ?-? 4.663 0.971 4.15e+06 ga 244332 ?-? 2.981 8.060 4.06e+06 ga 254130 ?-? 6.535 8.527 4.05e+06 ga 202170 ?-? 7.947 8.927 4.04e+06 ga 239860 ?-? 7.629 9.130 4.04e+06 ga 184846 ?-? 4.270 6.665 4.02e+06 ga 232285 ?-? 2.133 3.097 4.00e+06 ga 225919 ?-? 4.052 8.965 3.95e+06 ga 157456 ?-? 5.587 0.885 3.89e+06 ga 207594 ?-? 0.767 9.129 3.82e+06 ga 230741 ?-? 1.606 7.809 3.82e+06 ga 240514 ?-? 1.349 6.913 3.81e+06 ga 195367 ?-? 1.289 6.944 3.72e+06 ga 185959 ?-? 7.628 9.311 3.72e+06 ga 164458 ?-? 3.091 8.524 3.65e+06 ga 164448 ?-? 5.809 0.482 3.64e+06 ga 175276 ?-? 0.520 8.289 3.55e+06 ga 153126 ?-? 1.449 2.971 3.52e+06 ga 270254 ?-? 0.756 -0.277 3.49e+06 ga 207222 ?-? 2.428 7.964 3.49e+06 ga 342684 ?-? 3.054 1.006 3.43e+06 ga 168434 ?-? 9.122 7.188 3.40e+06 ga 220256 ?-? 8.190 9.349 3.39e+06 ga 152040 ?-? 0.760 8.454 3.35e+06 ga 175701 ?-? 2.469 6.896 3.30e+06 ga 122043 ?-? 3.627 8.271 3.26e+06 ga 202694 ?-? 2.530 4.193 3.22e+06 ga 146859 ?-? 2.432 6.891 3.14e+06 ga 217096 ?-? 8.080 8.994 3.13e+06 ga 174949 ?-? 4.806 8.271 2.97e+06 ga 151615 ?-? 6.761 9.103 2.82e+06 ga 173402 ?-? 3.085 8.349 2.69e+06 ga 216503 ?-? 5.359 -0.275 2.66e+06 ga 168099 ?-? 2.962 9.213 2.48e+06 ga 167577 ?-? 6.505 8.518 2.39e+06 ga 144713 ?-? 2.634 9.096 2.25e+06 ga 161905 ; 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 . . 31114 1 2 . . H 1 H . 'not observed' 12 ppm . . . 4.67 . . 31114 1 stop_ save_