data_31033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31033 _Entry.Title ; Solution structure of a model HEEH mini-protein (HEEH_TK_rd5_0958) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-12 _Entry.Accession_date 2022-07-12 _Entry.Last_release_date 2022-08-08 _Entry.Original_release_date 2022-08-08 _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. Houliston S. . . . 31033 2 T. 'Kim, T.-E.' T. . . . 31033 3 G. Rocklin G. . . . 31033 4 C. Arrowsmith C. H. . . 31033 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31033 'Mini protein' . 31033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31033 spectral_peak_list 2 31033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 31033 '15N chemical shifts' 43 31033 '1H chemical shifts' 316 31033 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-24 2022-07-12 update BMRB 'update entry citation' 31033 1 . . 2022-09-27 2022-07-12 original author 'original release' 31033 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8DOA 'BMRB Entry Tracking System' 31033 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31033 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36191185 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dissecting the stability determinants of a challenging de novo protein fold using massively parallel design and experimentation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 119 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2122676119 _Citation.Page_last e2122676119 _Citation.Year 2022 _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 Tae-Eun Kim T. E. . . 31033 1 2 Kotaro Tsuboyama K. . . . 31033 1 3 Scott Houliston S. . . . 31033 1 4 Cydney Martell C. M. . . 31033 1 5 Claire Phoumyvong C. M. . . 31033 1 6 Alexander Lemak A. . . . 31033 1 7 Hugh Haddox H. K. . . 31033 1 8 Cheryl Arrowsmith C. H. . . 31033 1 9 Gabriel Rocklin G. J. . . 31033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31033 _Assembly.ID 1 _Assembly.Name 'HEEH mini-protein TK_rd5_0958' _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 . . . . . . 31033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31033 _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 ; MGSSHHHHHHSSGLVPRGSH MDIEEIEKKARKILEKGDSI EIAGFEVRDEEDLKKILEWL RRHG ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7449.431 _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 . 31033 1 2 . GLY . 31033 1 3 . SER . 31033 1 4 . SER . 31033 1 5 . HIS . 31033 1 6 . HIS . 31033 1 7 . HIS . 31033 1 8 . HIS . 31033 1 9 . HIS . 31033 1 10 . HIS . 31033 1 11 . SER . 31033 1 12 . SER . 31033 1 13 . GLY . 31033 1 14 . LEU . 31033 1 15 . VAL . 31033 1 16 . PRO . 31033 1 17 . ARG . 31033 1 18 . GLY . 31033 1 19 . SER . 31033 1 20 . HIS . 31033 1 21 . MET . 31033 1 22 . ASP . 31033 1 23 . ILE . 31033 1 24 . GLU . 31033 1 25 . GLU . 31033 1 26 . ILE . 31033 1 27 . GLU . 31033 1 28 . LYS . 31033 1 29 . LYS . 31033 1 30 . ALA . 31033 1 31 . ARG . 31033 1 32 . LYS . 31033 1 33 . ILE . 31033 1 34 . LEU . 31033 1 35 . GLU . 31033 1 36 . LYS . 31033 1 37 . GLY . 31033 1 38 . ASP . 31033 1 39 . SER . 31033 1 40 . ILE . 31033 1 41 . GLU . 31033 1 42 . ILE . 31033 1 43 . ALA . 31033 1 44 . GLY . 31033 1 45 . PHE . 31033 1 46 . GLU . 31033 1 47 . VAL . 31033 1 48 . ARG . 31033 1 49 . ASP . 31033 1 50 . GLU . 31033 1 51 . GLU . 31033 1 52 . ASP . 31033 1 53 . LEU . 31033 1 54 . LYS . 31033 1 55 . LYS . 31033 1 56 . ILE . 31033 1 57 . LEU . 31033 1 58 . GLU . 31033 1 59 . TRP . 31033 1 60 . LEU . 31033 1 61 . ARG . 31033 1 62 . ARG . 31033 1 63 . HIS . 31033 1 64 . GLY . 31033 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 31033 1 . GLY 2 2 31033 1 . SER 3 3 31033 1 . SER 4 4 31033 1 . HIS 5 5 31033 1 . HIS 6 6 31033 1 . HIS 7 7 31033 1 . HIS 8 8 31033 1 . HIS 9 9 31033 1 . HIS 10 10 31033 1 . SER 11 11 31033 1 . SER 12 12 31033 1 . GLY 13 13 31033 1 . LEU 14 14 31033 1 . VAL 15 15 31033 1 . PRO 16 16 31033 1 . ARG 17 17 31033 1 . GLY 18 18 31033 1 . SER 19 19 31033 1 . HIS 20 20 31033 1 . MET 21 21 31033 1 . ASP 22 22 31033 1 . ILE 23 23 31033 1 . GLU 24 24 31033 1 . GLU 25 25 31033 1 . ILE 26 26 31033 1 . GLU 27 27 31033 1 . LYS 28 28 31033 1 . LYS 29 29 31033 1 . ALA 30 30 31033 1 . ARG 31 31 31033 1 . LYS 32 32 31033 1 . ILE 33 33 31033 1 . LEU 34 34 31033 1 . GLU 35 35 31033 1 . LYS 36 36 31033 1 . GLY 37 37 31033 1 . ASP 38 38 31033 1 . SER 39 39 31033 1 . ILE 40 40 31033 1 . GLU 41 41 31033 1 . ILE 42 42 31033 1 . ALA 43 43 31033 1 . GLY 44 44 31033 1 . PHE 45 45 31033 1 . GLU 46 46 31033 1 . VAL 47 47 31033 1 . ARG 48 48 31033 1 . ASP 49 49 31033 1 . GLU 50 50 31033 1 . GLU 51 51 31033 1 . ASP 52 52 31033 1 . LEU 53 53 31033 1 . LYS 54 54 31033 1 . LYS 55 55 31033 1 . ILE 56 56 31033 1 . LEU 57 57 31033 1 . GLU 58 58 31033 1 . TRP 59 59 31033 1 . LEU 60 60 31033 1 . ARG 61 61 31033 1 . ARG 62 62 31033 1 . HIS 63 63 31033 1 . GLY 64 64 31033 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 31033 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 31033 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 31033 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31033 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31033 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM protein, 50 mM sodium phosphate, 150 mM sodium chloride, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 31033 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 31033 1 3 protein 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 31033 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 31033 _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' 150 . mM 31033 1 pH 7.5 . pH 31033 1 pressure 1 . atm 31033 1 temperature 288 . K 31033 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31033 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 31033 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31033 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31033 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31033 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31033 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31033 _Software.ID 3 _Software.Type . _Software.Name ABACUS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lemak and Arrowsmith' . . 31033 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31033 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31033 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31033 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31033 4 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 31033 _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 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31033 _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' . 600 . . . 31033 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 31033 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31033 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 31033 _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 C 13 TMS 'methyl protons' . . . . ppm 0 external indirect 0.251 . . . . . 31033 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 31033 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.1014 . . . . . 31033 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 31033 _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 '3D HNCA' . . . 31033 1 2 '3D CBCA(CO)NH' . . . 31033 1 3 '3D HBHA(CO)NH' . . . 31033 1 4 '3D HNCO' . . . 31033 1 5 '2D 1H-15N HSQC' . . . 31033 1 6 '3D 1H-15N NOESY' . . . 31033 1 7 '3D HCCH-TOCSY' . . . 31033 1 8 '2D 1H-13C HSQC aliphatic' . . . 31033 1 9 '3D 1H-13C NOESY aliphatic' . . . 31033 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 21 21 MET HA H 1 4.354 0.04 . 1 . . . . A 21 MET HA . 31033 1 2 . 1 . 1 21 21 MET HB2 H 1 1.950 0.04 . 2 . . . . A 21 MET HB2 . 31033 1 3 . 1 . 1 21 21 MET HB3 H 1 1.929 0.04 . 2 . . . . A 21 MET HB3 . 31033 1 4 . 1 . 1 21 21 MET HG2 H 1 1.918 0.04 . 2 . . . . A 21 MET HG2 . 31033 1 5 . 1 . 1 21 21 MET HG3 H 1 1.878 0.04 . 2 . . . . A 21 MET HG3 . 31033 1 6 . 1 . 1 21 21 MET C C 13 175.053 0.40 . 1 . . . . A 21 MET C . 31033 1 7 . 1 . 1 21 21 MET CA C 13 55.830 0.40 . 1 . . . . A 21 MET CA . 31033 1 8 . 1 . 1 21 21 MET CB C 13 33.816 0.40 . 1 . . . . A 21 MET CB . 31033 1 9 . 1 . 1 21 21 MET CG C 13 31.453 0.40 . 1 . . . . A 21 MET CG . 31033 1 10 . 1 . 1 22 22 ASP H H 1 8.482 0.04 . 1 . . . . A 22 ASP H . 31033 1 11 . 1 . 1 22 22 ASP HA H 1 4.706 0.04 . 1 . . . . A 22 ASP HA . 31033 1 12 . 1 . 1 22 22 ASP HB2 H 1 2.915 0.04 . 2 . . . . A 22 ASP HB2 . 31033 1 13 . 1 . 1 22 22 ASP HB3 H 1 2.630 0.04 . 2 . . . . A 22 ASP HB3 . 31033 1 14 . 1 . 1 22 22 ASP C C 13 176.840 0.40 . 1 . . . . A 22 ASP C . 31033 1 15 . 1 . 1 22 22 ASP CA C 13 53.750 0.40 . 1 . . . . A 22 ASP CA . 31033 1 16 . 1 . 1 22 22 ASP CB C 13 41.050 0.40 . 1 . . . . A 22 ASP CB . 31033 1 17 . 1 . 1 22 22 ASP N N 15 123.227 0.40 . 1 . . . . A 22 ASP N . 31033 1 18 . 1 . 1 23 23 ILE H H 1 8.418 0.04 . 1 . . . . A 23 ILE H . 31033 1 19 . 1 . 1 23 23 ILE HA H 1 3.701 0.04 . 1 . . . . A 23 ILE HA . 31033 1 20 . 1 . 1 23 23 ILE HB H 1 1.938 0.04 . 1 . . . . A 23 ILE HB . 31033 1 21 . 1 . 1 23 23 ILE HG12 H 1 1.599 0.04 . 2 . . . . A 23 ILE HG12 . 31033 1 22 . 1 . 1 23 23 ILE HG13 H 1 1.599 0.04 . 2 . . . . A 23 ILE HG13 . 31033 1 23 . 1 . 1 23 23 ILE HG21 H 1 0.973 0.04 . 1 . . . . A 23 ILE HG21 . 31033 1 24 . 1 . 1 23 23 ILE HG22 H 1 0.973 0.04 . 1 . . . . A 23 ILE HG22 . 31033 1 25 . 1 . 1 23 23 ILE HG23 H 1 0.973 0.04 . 1 . . . . A 23 ILE HG23 . 31033 1 26 . 1 . 1 23 23 ILE HD11 H 1 0.851 0.04 . 1 . . . . A 23 ILE HD11 . 31033 1 27 . 1 . 1 23 23 ILE HD12 H 1 0.851 0.04 . 1 . . . . A 23 ILE HD12 . 31033 1 28 . 1 . 1 23 23 ILE HD13 H 1 0.851 0.04 . 1 . . . . A 23 ILE HD13 . 31033 1 29 . 1 . 1 23 23 ILE C C 13 177.232 0.40 . 1 . . . . A 23 ILE C . 31033 1 30 . 1 . 1 23 23 ILE CA C 13 64.281 0.40 . 1 . . . . A 23 ILE CA . 31033 1 31 . 1 . 1 23 23 ILE CB C 13 37.811 0.40 . 1 . . . . A 23 ILE CB . 31033 1 32 . 1 . 1 23 23 ILE CG1 C 13 29.017 0.40 . 1 . . . . A 23 ILE CG1 . 31033 1 33 . 1 . 1 23 23 ILE CG2 C 13 18.136 0.40 . 1 . . . . A 23 ILE CG2 . 31033 1 34 . 1 . 1 23 23 ILE CD1 C 13 13.320 0.40 . 1 . . . . A 23 ILE CD1 . 31033 1 35 . 1 . 1 23 23 ILE N N 15 123.848 0.40 . 1 . . . . A 23 ILE N . 31033 1 36 . 1 . 1 24 24 GLU H H 1 8.308 0.04 . 1 . . . . A 24 GLU H . 31033 1 37 . 1 . 1 24 24 GLU HA H 1 4.170 0.04 . 1 . . . . A 24 GLU HA . 31033 1 38 . 1 . 1 24 24 GLU HB2 H 1 2.172 0.04 . 2 . . . . A 24 GLU HB2 . 31033 1 39 . 1 . 1 24 24 GLU HB3 H 1 2.063 0.04 . 2 . . . . A 24 GLU HB3 . 31033 1 40 . 1 . 1 24 24 GLU HG2 H 1 2.363 0.04 . 2 . . . . A 24 GLU HG2 . 31033 1 41 . 1 . 1 24 24 GLU HG3 H 1 2.310 0.04 . 2 . . . . A 24 GLU HG3 . 31033 1 42 . 1 . 1 24 24 GLU C C 13 179.297 0.40 . 1 . . . . A 24 GLU C . 31033 1 43 . 1 . 1 24 24 GLU CA C 13 59.841 0.40 . 1 . . . . A 24 GLU CA . 31033 1 44 . 1 . 1 24 24 GLU CB C 13 29.188 0.40 . 1 . . . . A 24 GLU CB . 31033 1 45 . 1 . 1 24 24 GLU CG C 13 37.155 0.40 . 1 . . . . A 24 GLU CG . 31033 1 46 . 1 . 1 24 24 GLU N N 15 120.861 0.40 . 1 . . . . A 24 GLU N . 31033 1 47 . 1 . 1 25 25 GLU H H 1 7.774 0.04 . 1 . . . . A 25 GLU H . 31033 1 48 . 1 . 1 25 25 GLU HA H 1 4.112 0.04 . 1 . . . . A 25 GLU HA . 31033 1 49 . 1 . 1 25 25 GLU HB2 H 1 2.168 0.04 . 2 . . . . A 25 GLU HB2 . 31033 1 50 . 1 . 1 25 25 GLU HB3 H 1 2.097 0.04 . 2 . . . . A 25 GLU HB3 . 31033 1 51 . 1 . 1 25 25 GLU HG2 H 1 2.469 0.04 . 2 . . . . A 25 GLU HG2 . 31033 1 52 . 1 . 1 25 25 GLU HG3 H 1 2.317 0.04 . 2 . . . . A 25 GLU HG3 . 31033 1 53 . 1 . 1 25 25 GLU C C 13 179.169 0.40 . 1 . . . . A 25 GLU C . 31033 1 54 . 1 . 1 25 25 GLU CA C 13 58.801 0.40 . 1 . . . . A 25 GLU CA . 31033 1 55 . 1 . 1 25 25 GLU CB C 13 29.510 0.40 . 1 . . . . A 25 GLU CB . 31033 1 56 . 1 . 1 25 25 GLU CG C 13 36.605 0.40 . 1 . . . . A 25 GLU CG . 31033 1 57 . 1 . 1 25 25 GLU N N 15 120.255 0.40 . 1 . . . . A 25 GLU N . 31033 1 58 . 1 . 1 26 26 ILE H H 1 8.074 0.04 . 1 . . . . A 26 ILE H . 31033 1 59 . 1 . 1 26 26 ILE HA H 1 3.638 0.04 . 1 . . . . A 26 ILE HA . 31033 1 60 . 1 . 1 26 26 ILE HB H 1 1.916 0.04 . 1 . . . . A 26 ILE HB . 31033 1 61 . 1 . 1 26 26 ILE HG12 H 1 1.758 0.04 . 2 . . . . A 26 ILE HG12 . 31033 1 62 . 1 . 1 26 26 ILE HG13 H 1 1.072 0.04 . 2 . . . . A 26 ILE HG13 . 31033 1 63 . 1 . 1 26 26 ILE HG21 H 1 0.810 0.04 . 1 . . . . A 26 ILE HG21 . 31033 1 64 . 1 . 1 26 26 ILE HG22 H 1 0.810 0.04 . 1 . . . . A 26 ILE HG22 . 31033 1 65 . 1 . 1 26 26 ILE HG23 H 1 0.810 0.04 . 1 . . . . A 26 ILE HG23 . 31033 1 66 . 1 . 1 26 26 ILE HD11 H 1 0.825 0.04 . 1 . . . . A 26 ILE HD11 . 31033 1 67 . 1 . 1 26 26 ILE HD12 H 1 0.825 0.04 . 1 . . . . A 26 ILE HD12 . 31033 1 68 . 1 . 1 26 26 ILE HD13 H 1 0.825 0.04 . 1 . . . . A 26 ILE HD13 . 31033 1 69 . 1 . 1 26 26 ILE C C 13 177.529 0.40 . 1 . . . . A 26 ILE C . 31033 1 70 . 1 . 1 26 26 ILE CA C 13 64.930 0.40 . 1 . . . . A 26 ILE CA . 31033 1 71 . 1 . 1 26 26 ILE CB C 13 37.733 0.40 . 1 . . . . A 26 ILE CB . 31033 1 72 . 1 . 1 26 26 ILE CG1 C 13 29.268 0.40 . 1 . . . . A 26 ILE CG1 . 31033 1 73 . 1 . 1 26 26 ILE CG2 C 13 17.405 0.40 . 1 . . . . A 26 ILE CG2 . 31033 1 74 . 1 . 1 26 26 ILE CD1 C 13 13.690 0.40 . 1 . . . . A 26 ILE CD1 . 31033 1 75 . 1 . 1 26 26 ILE N N 15 120.650 0.40 . 1 . . . . A 26 ILE N . 31033 1 76 . 1 . 1 27 27 GLU H H 1 8.326 0.04 . 1 . . . . A 27 GLU H . 31033 1 77 . 1 . 1 27 27 GLU HA H 1 3.705 0.04 . 1 . . . . A 27 GLU HA . 31033 1 78 . 1 . 1 27 27 GLU HB2 H 1 2.098 0.04 . 2 . . . . A 27 GLU HB2 . 31033 1 79 . 1 . 1 27 27 GLU HB3 H 1 2.200 0.04 . 2 . . . . A 27 GLU HB3 . 31033 1 80 . 1 . 1 27 27 GLU HG2 H 1 2.198 0.04 . 2 . . . . A 27 GLU HG2 . 31033 1 81 . 1 . 1 27 27 GLU HG3 H 1 2.141 0.04 . 2 . . . . A 27 GLU HG3 . 31033 1 82 . 1 . 1 27 27 GLU C C 13 177.430 0.40 . 1 . . . . A 27 GLU C . 31033 1 83 . 1 . 1 27 27 GLU CA C 13 60.612 0.40 . 1 . . . . A 27 GLU CA . 31033 1 84 . 1 . 1 27 27 GLU CB C 13 29.111 0.40 . 1 . . . . A 27 GLU CB . 31033 1 85 . 1 . 1 27 27 GLU CG C 13 36.142 0.40 . 1 . . . . A 27 GLU CG . 31033 1 86 . 1 . 1 27 27 GLU N N 15 119.943 0.40 . 1 . . . . A 27 GLU N . 31033 1 87 . 1 . 1 28 28 LYS H H 1 7.772 0.04 . 1 . . . . A 28 LYS H . 31033 1 88 . 1 . 1 28 28 LYS HA H 1 3.910 0.04 . 1 . . . . A 28 LYS HA . 31033 1 89 . 1 . 1 28 28 LYS HB2 H 1 1.893 0.04 . 2 . . . . A 28 LYS HB2 . 31033 1 90 . 1 . 1 28 28 LYS HB3 H 1 1.875 0.04 . 2 . . . . A 28 LYS HB3 . 31033 1 91 . 1 . 1 28 28 LYS HG2 H 1 1.424 0.04 . 2 . . . . A 28 LYS HG2 . 31033 1 92 . 1 . 1 28 28 LYS HG3 H 1 1.658 0.04 . 2 . . . . A 28 LYS HG3 . 31033 1 93 . 1 . 1 28 28 LYS HD2 H 1 1.690 0.04 . 2 . . . . A 28 LYS HD2 . 31033 1 94 . 1 . 1 28 28 LYS HD3 H 1 1.673 0.04 . 2 . . . . A 28 LYS HD3 . 31033 1 95 . 1 . 1 28 28 LYS HE2 H 1 2.924 0.04 . 2 . . . . A 28 LYS HE2 . 31033 1 96 . 1 . 1 28 28 LYS HE3 H 1 2.924 0.04 . 2 . . . . A 28 LYS HE3 . 31033 1 97 . 1 . 1 28 28 LYS C C 13 179.774 0.40 . 1 . . . . A 28 LYS C . 31033 1 98 . 1 . 1 28 28 LYS CA C 13 59.952 0.40 . 1 . . . . A 28 LYS CA . 31033 1 99 . 1 . 1 28 28 LYS CB C 13 32.862 0.40 . 1 . . . . A 28 LYS CB . 31033 1 100 . 1 . 1 28 28 LYS CG C 13 25.319 0.40 . 1 . . . . A 28 LYS CG . 31033 1 101 . 1 . 1 28 28 LYS CD C 13 29.589 0.40 . 1 . . . . A 28 LYS CD . 31033 1 102 . 1 . 1 28 28 LYS CE C 13 42.046 0.40 . 1 . . . . A 28 LYS CE . 31033 1 103 . 1 . 1 28 28 LYS N N 15 117.378 0.40 . 1 . . . . A 28 LYS N . 31033 1 104 . 1 . 1 29 29 LYS H H 1 8.098 0.04 . 1 . . . . A 29 LYS H . 31033 1 105 . 1 . 1 29 29 LYS HA H 1 3.994 0.04 . 1 . . . . A 29 LYS HA . 31033 1 106 . 1 . 1 29 29 LYS HB2 H 1 1.925 0.04 . 2 . . . . A 29 LYS HB2 . 31033 1 107 . 1 . 1 29 29 LYS HB3 H 1 1.843 0.04 . 2 . . . . A 29 LYS HB3 . 31033 1 108 . 1 . 1 29 29 LYS HG2 H 1 1.603 0.04 . 2 . . . . A 29 LYS HG2 . 31033 1 109 . 1 . 1 29 29 LYS HG3 H 1 1.341 0.04 . 2 . . . . A 29 LYS HG3 . 31033 1 110 . 1 . 1 29 29 LYS HD2 H 1 1.682 0.04 . 2 . . . . A 29 LYS HD2 . 31033 1 111 . 1 . 1 29 29 LYS HD3 H 1 1.682 0.04 . 2 . . . . A 29 LYS HD3 . 31033 1 112 . 1 . 1 29 29 LYS HE2 H 1 2.899 0.04 . 2 . . . . A 29 LYS HE2 . 31033 1 113 . 1 . 1 29 29 LYS HE3 H 1 2.899 0.04 . 2 . . . . A 29 LYS HE3 . 31033 1 114 . 1 . 1 29 29 LYS C C 13 179.201 0.40 . 1 . . . . A 29 LYS C . 31033 1 115 . 1 . 1 29 29 LYS CA C 13 59.278 0.40 . 1 . . . . A 29 LYS CA . 31033 1 116 . 1 . 1 29 29 LYS CB C 13 32.864 0.40 . 1 . . . . A 29 LYS CB . 31033 1 117 . 1 . 1 29 29 LYS CG C 13 25.313 0.40 . 1 . . . . A 29 LYS CG . 31033 1 118 . 1 . 1 29 29 LYS CD C 13 29.438 0.40 . 1 . . . . A 29 LYS CD . 31033 1 119 . 1 . 1 29 29 LYS CE C 13 42.055 0.40 . 1 . . . . A 29 LYS CE . 31033 1 120 . 1 . 1 29 29 LYS N N 15 119.266 0.40 . 1 . . . . A 29 LYS N . 31033 1 121 . 1 . 1 30 30 ALA H H 1 8.769 0.04 . 1 . . . . A 30 ALA H . 31033 1 122 . 1 . 1 30 30 ALA HA H 1 3.958 0.04 . 1 . . . . A 30 ALA HA . 31033 1 123 . 1 . 1 30 30 ALA HB1 H 1 1.424 0.04 . 1 . . . . A 30 ALA HB1 . 31033 1 124 . 1 . 1 30 30 ALA HB2 H 1 1.424 0.04 . 1 . . . . A 30 ALA HB2 . 31033 1 125 . 1 . 1 30 30 ALA HB3 H 1 1.424 0.04 . 1 . . . . A 30 ALA HB3 . 31033 1 126 . 1 . 1 30 30 ALA C C 13 179.342 0.40 . 1 . . . . A 30 ALA C . 31033 1 127 . 1 . 1 30 30 ALA CA C 13 55.049 0.40 . 1 . . . . A 30 ALA CA . 31033 1 128 . 1 . 1 30 30 ALA CB C 13 19.688 0.40 . 1 . . . . A 30 ALA CB . 31033 1 129 . 1 . 1 30 30 ALA N N 15 120.479 0.40 . 1 . . . . A 30 ALA N . 31033 1 130 . 1 . 1 31 31 ARG H H 1 8.568 0.04 . 1 . . . . A 31 ARG H . 31033 1 131 . 1 . 1 31 31 ARG HA H 1 3.806 0.04 . 1 . . . . A 31 ARG HA . 31033 1 132 . 1 . 1 31 31 ARG HB2 H 1 1.835 0.04 . 2 . . . . A 31 ARG HB2 . 31033 1 133 . 1 . 1 31 31 ARG HB3 H 1 1.833 0.04 . 2 . . . . A 31 ARG HB3 . 31033 1 134 . 1 . 1 31 31 ARG HG2 H 1 1.536 0.04 . 2 . . . . A 31 ARG HG2 . 31033 1 135 . 1 . 1 31 31 ARG HG3 H 1 1.536 0.04 . 2 . . . . A 31 ARG HG3 . 31033 1 136 . 1 . 1 31 31 ARG HD2 H 1 3.185 0.04 . 2 . . . . A 31 ARG HD2 . 31033 1 137 . 1 . 1 31 31 ARG HD3 H 1 3.120 0.04 . 2 . . . . A 31 ARG HD3 . 31033 1 138 . 1 . 1 31 31 ARG C C 13 178.645 0.40 . 1 . . . . A 31 ARG C . 31033 1 139 . 1 . 1 31 31 ARG CA C 13 60.990 0.40 . 1 . . . . A 31 ARG CA . 31033 1 140 . 1 . 1 31 31 ARG CB C 13 29.472 0.40 . 1 . . . . A 31 ARG CB . 31033 1 141 . 1 . 1 31 31 ARG CG C 13 29.617 0.40 . 1 . . . . A 31 ARG CG . 31033 1 142 . 1 . 1 31 31 ARG CD C 13 42.876 0.40 . 1 . . . . A 31 ARG CD . 31033 1 143 . 1 . 1 31 31 ARG N N 15 116.440 0.40 . 1 . . . . A 31 ARG N . 31033 1 144 . 1 . 1 32 32 LYS H H 1 7.266 0.04 . 1 . . . . A 32 LYS H . 31033 1 145 . 1 . 1 32 32 LYS HA H 1 4.098 0.04 . 1 . . . . A 32 LYS HA . 31033 1 146 . 1 . 1 32 32 LYS HB2 H 1 1.929 0.04 . 2 . . . . A 32 LYS HB2 . 31033 1 147 . 1 . 1 32 32 LYS HB3 H 1 1.929 0.04 . 2 . . . . A 32 LYS HB3 . 31033 1 148 . 1 . 1 32 32 LYS HG2 H 1 1.504 0.04 . 2 . . . . A 32 LYS HG2 . 31033 1 149 . 1 . 1 32 32 LYS HG3 H 1 1.594 0.04 . 2 . . . . A 32 LYS HG3 . 31033 1 150 . 1 . 1 32 32 LYS HD2 H 1 1.695 0.04 . 2 . . . . A 32 LYS HD2 . 31033 1 151 . 1 . 1 32 32 LYS HD3 H 1 1.695 0.04 . 2 . . . . A 32 LYS HD3 . 31033 1 152 . 1 . 1 32 32 LYS HE2 H 1 2.968 0.04 . 2 . . . . A 32 LYS HE2 . 31033 1 153 . 1 . 1 32 32 LYS HE3 H 1 2.968 0.04 . 2 . . . . A 32 LYS HE3 . 31033 1 154 . 1 . 1 32 32 LYS C C 13 178.939 0.40 . 1 . . . . A 32 LYS C . 31033 1 155 . 1 . 1 32 32 LYS CA C 13 58.676 0.40 . 1 . . . . A 32 LYS CA . 31033 1 156 . 1 . 1 32 32 LYS CB C 13 32.088 0.40 . 1 . . . . A 32 LYS CB . 31033 1 157 . 1 . 1 32 32 LYS CG C 13 24.935 0.40 . 1 . . . . A 32 LYS CG . 31033 1 158 . 1 . 1 32 32 LYS CD C 13 28.787 0.40 . 1 . . . . A 32 LYS CD . 31033 1 159 . 1 . 1 32 32 LYS CE C 13 42.074 0.40 . 1 . . . . A 32 LYS CE . 31033 1 160 . 1 . 1 32 32 LYS N N 15 117.541 0.40 . 1 . . . . A 32 LYS N . 31033 1 161 . 1 . 1 33 33 ILE H H 1 7.351 0.04 . 1 . . . . A 33 ILE H . 31033 1 162 . 1 . 1 33 33 ILE HA H 1 3.736 0.04 . 1 . . . . A 33 ILE HA . 31033 1 163 . 1 . 1 33 33 ILE HB H 1 1.928 0.04 . 1 . . . . A 33 ILE HB . 31033 1 164 . 1 . 1 33 33 ILE HG12 H 1 1.584 0.04 . 2 . . . . A 33 ILE HG12 . 31033 1 165 . 1 . 1 33 33 ILE HG13 H 1 1.265 0.04 . 2 . . . . A 33 ILE HG13 . 31033 1 166 . 1 . 1 33 33 ILE HG21 H 1 0.723 0.04 . 1 . . . . A 33 ILE HG21 . 31033 1 167 . 1 . 1 33 33 ILE HG22 H 1 0.723 0.04 . 1 . . . . A 33 ILE HG22 . 31033 1 168 . 1 . 1 33 33 ILE HG23 H 1 0.723 0.04 . 1 . . . . A 33 ILE HG23 . 31033 1 169 . 1 . 1 33 33 ILE HD11 H 1 0.736 0.04 . 1 . . . . A 33 ILE HD11 . 31033 1 170 . 1 . 1 33 33 ILE HD12 H 1 0.736 0.04 . 1 . . . . A 33 ILE HD12 . 31033 1 171 . 1 . 1 33 33 ILE HD13 H 1 0.736 0.04 . 1 . . . . A 33 ILE HD13 . 31033 1 172 . 1 . 1 33 33 ILE C C 13 178.460 0.40 . 1 . . . . A 33 ILE C . 31033 1 173 . 1 . 1 33 33 ILE CA C 13 64.223 0.40 . 1 . . . . A 33 ILE CA . 31033 1 174 . 1 . 1 33 33 ILE CB C 13 37.795 0.40 . 1 . . . . A 33 ILE CB . 31033 1 175 . 1 . 1 33 33 ILE CG1 C 13 29.017 0.40 . 1 . . . . A 33 ILE CG1 . 31033 1 176 . 1 . 1 33 33 ILE CG2 C 13 18.324 0.40 . 1 . . . . A 33 ILE CG2 . 31033 1 177 . 1 . 1 33 33 ILE CD1 C 13 12.792 0.40 . 1 . . . . A 33 ILE CD1 . 31033 1 178 . 1 . 1 33 33 ILE N N 15 120.944 0.40 . 1 . . . . A 33 ILE N . 31033 1 179 . 1 . 1 34 34 LEU H H 1 8.461 0.04 . 1 . . . . A 34 LEU H . 31033 1 180 . 1 . 1 34 34 LEU HA H 1 4.317 0.04 . 1 . . . . A 34 LEU HA . 31033 1 181 . 1 . 1 34 34 LEU HB2 H 1 1.822 0.04 . 2 . . . . A 34 LEU HB2 . 31033 1 182 . 1 . 1 34 34 LEU HB3 H 1 1.448 0.04 . 2 . . . . A 34 LEU HB3 . 31033 1 183 . 1 . 1 34 34 LEU HG H 1 1.793 0.04 . 1 . . . . A 34 LEU HG . 31033 1 184 . 1 . 1 34 34 LEU HD11 H 1 0.625 0.04 . 2 . . . . A 34 LEU HD11 . 31033 1 185 . 1 . 1 34 34 LEU HD12 H 1 0.625 0.04 . 2 . . . . A 34 LEU HD12 . 31033 1 186 . 1 . 1 34 34 LEU HD13 H 1 0.625 0.04 . 2 . . . . A 34 LEU HD13 . 31033 1 187 . 1 . 1 34 34 LEU HD21 H 1 0.740 0.04 . 2 . . . . A 34 LEU HD21 . 31033 1 188 . 1 . 1 34 34 LEU HD22 H 1 0.740 0.04 . 2 . . . . A 34 LEU HD22 . 31033 1 189 . 1 . 1 34 34 LEU HD23 H 1 0.740 0.04 . 2 . . . . A 34 LEU HD23 . 31033 1 190 . 1 . 1 34 34 LEU C C 13 170.032 0.40 . 1 . . . . A 34 LEU C . 31033 1 191 . 1 . 1 34 34 LEU CA C 13 57.560 0.40 . 1 . . . . A 34 LEU CA . 31033 1 192 . 1 . 1 34 34 LEU CB C 13 41.506 0.40 . 1 . . . . A 34 LEU CB . 31033 1 193 . 1 . 1 34 34 LEU CG C 13 26.929 0.40 . 1 . . . . A 34 LEU CG . 31033 1 194 . 1 . 1 34 34 LEU CD1 C 13 25.468 0.40 . 2 . . . . A 34 LEU CD1 . 31033 1 195 . 1 . 1 34 34 LEU CD2 C 13 22.428 0.40 . 2 . . . . A 34 LEU CD2 . 31033 1 196 . 1 . 1 34 34 LEU N N 15 120.503 0.40 . 1 . . . . A 34 LEU N . 31033 1 197 . 1 . 1 35 35 GLU H H 1 8.142 0.04 . 1 . . . . A 35 GLU H . 31033 1 198 . 1 . 1 35 35 GLU HA H 1 4.066 0.04 . 1 . . . . A 35 GLU HA . 31033 1 199 . 1 . 1 35 35 GLU HB2 H 1 2.094 0.04 . 2 . . . . A 35 GLU HB2 . 31033 1 200 . 1 . 1 35 35 GLU HB3 H 1 2.193 0.04 . 2 . . . . A 35 GLU HB3 . 31033 1 201 . 1 . 1 35 35 GLU HG2 H 1 2.334 0.04 . 2 . . . . A 35 GLU HG2 . 31033 1 202 . 1 . 1 35 35 GLU HG3 H 1 2.300 0.04 . 2 . . . . A 35 GLU HG3 . 31033 1 203 . 1 . 1 35 35 GLU C C 13 178.015 0.40 . 1 . . . . A 35 GLU C . 31033 1 204 . 1 . 1 35 35 GLU CA C 13 58.906 0.40 . 1 . . . . A 35 GLU CA . 31033 1 205 . 1 . 1 35 35 GLU CB C 13 29.564 0.40 . 1 . . . . A 35 GLU CB . 31033 1 206 . 1 . 1 35 35 GLU CG C 13 36.506 0.40 . 1 . . . . A 35 GLU CG . 31033 1 207 . 1 . 1 35 35 GLU N N 15 119.868 0.40 . 1 . . . . A 35 GLU N . 31033 1 208 . 1 . 1 36 36 LYS H H 1 7.304 0.04 . 1 . . . . A 36 LYS H . 31033 1 209 . 1 . 1 36 36 LYS HA H 1 4.386 0.04 . 1 . . . . A 36 LYS HA . 31033 1 210 . 1 . 1 36 36 LYS HB2 H 1 2.031 0.04 . 2 . . . . A 36 LYS HB2 . 31033 1 211 . 1 . 1 36 36 LYS HB3 H 1 2.031 0.04 . 2 . . . . A 36 LYS HB3 . 31033 1 212 . 1 . 1 36 36 LYS HG2 H 1 1.614 0.04 . 2 . . . . A 36 LYS HG2 . 31033 1 213 . 1 . 1 36 36 LYS HG3 H 1 1.614 0.04 . 2 . . . . A 36 LYS HG3 . 31033 1 214 . 1 . 1 36 36 LYS HD2 H 1 1.715 0.04 . 2 . . . . A 36 LYS HD2 . 31033 1 215 . 1 . 1 36 36 LYS HD3 H 1 1.715 0.04 . 2 . . . . A 36 LYS HD3 . 31033 1 216 . 1 . 1 36 36 LYS HE2 H 1 3.011 0.04 . 2 . . . . A 36 LYS HE2 . 31033 1 217 . 1 . 1 36 36 LYS HE3 H 1 3.011 0.04 . 2 . . . . A 36 LYS HE3 . 31033 1 218 . 1 . 1 36 36 LYS C C 13 176.998 0.40 . 1 . . . . A 36 LYS C . 31033 1 219 . 1 . 1 36 36 LYS CA C 13 56.181 0.40 . 1 . . . . A 36 LYS CA . 31033 1 220 . 1 . 1 36 36 LYS CB C 13 32.701 0.40 . 1 . . . . A 36 LYS CB . 31033 1 221 . 1 . 1 36 36 LYS CG C 13 24.802 0.40 . 1 . . . . A 36 LYS CG . 31033 1 222 . 1 . 1 36 36 LYS CD C 13 29.174 0.40 . 1 . . . . A 36 LYS CD . 31033 1 223 . 1 . 1 36 36 LYS CE C 13 42.076 0.40 . 1 . . . . A 36 LYS CE . 31033 1 224 . 1 . 1 36 36 LYS N N 15 116.515 0.40 . 1 . . . . A 36 LYS N . 31033 1 225 . 1 . 1 37 37 GLY H H 1 8.028 0.04 . 1 . . . . A 37 GLY H . 31033 1 226 . 1 . 1 37 37 GLY HA2 H 1 4.255 0.04 . 2 . . . . A 37 GLY HA2 . 31033 1 227 . 1 . 1 37 37 GLY HA3 H 1 3.850 0.04 . 2 . . . . A 37 GLY HA3 . 31033 1 228 . 1 . 1 37 37 GLY C C 13 173.783 0.40 . 1 . . . . A 37 GLY C . 31033 1 229 . 1 . 1 37 37 GLY CA C 13 45.218 0.40 . 1 . . . . A 37 GLY CA . 31033 1 230 . 1 . 1 37 37 GLY N N 15 107.152 0.40 . 1 . . . . A 37 GLY N . 31033 1 231 . 1 . 1 38 38 ASP H H 1 7.185 0.04 . 1 . . . . A 38 ASP H . 31033 1 232 . 1 . 1 38 38 ASP HA H 1 5.031 0.04 . 1 . . . . A 38 ASP HA . 31033 1 233 . 1 . 1 38 38 ASP HB2 H 1 2.909 0.04 . 2 . . . . A 38 ASP HB2 . 31033 1 234 . 1 . 1 38 38 ASP HB3 H 1 2.524 0.04 . 2 . . . . A 38 ASP HB3 . 31033 1 235 . 1 . 1 38 38 ASP C C 13 173.960 0.40 . 1 . . . . A 38 ASP C . 31033 1 236 . 1 . 1 38 38 ASP CA C 13 53.099 0.40 . 1 . . . . A 38 ASP CA . 31033 1 237 . 1 . 1 38 38 ASP CB C 13 43.629 0.40 . 1 . . . . A 38 ASP CB . 31033 1 238 . 1 . 1 38 38 ASP N N 15 120.556 0.40 . 1 . . . . A 38 ASP N . 31033 1 239 . 1 . 1 39 39 SER H H 1 8.258 0.04 . 1 . . . . A 39 SER H . 31033 1 240 . 1 . 1 39 39 SER HA H 1 4.957 0.04 . 1 . . . . A 39 SER HA . 31033 1 241 . 1 . 1 39 39 SER HB2 H 1 3.854 0.04 . 2 . . . . A 39 SER HB2 . 31033 1 242 . 1 . 1 39 39 SER HB3 H 1 3.709 0.04 . 2 . . . . A 39 SER HB3 . 31033 1 243 . 1 . 1 39 39 SER C C 13 172.877 0.40 . 1 . . . . A 39 SER C . 31033 1 244 . 1 . 1 39 39 SER CA C 13 56.738 0.40 . 1 . . . . A 39 SER CA . 31033 1 245 . 1 . 1 39 39 SER CB C 13 66.254 0.40 . 1 . . . . A 39 SER CB . 31033 1 246 . 1 . 1 39 39 SER N N 15 112.546 0.40 . 1 . . . . A 39 SER N . 31033 1 247 . 1 . 1 40 40 ILE H H 1 8.356 0.04 . 1 . . . . A 40 ILE H . 31033 1 248 . 1 . 1 40 40 ILE HA H 1 4.669 0.04 . 1 . . . . A 40 ILE HA . 31033 1 249 . 1 . 1 40 40 ILE HB H 1 1.773 0.04 . 1 . . . . A 40 ILE HB . 31033 1 250 . 1 . 1 40 40 ILE HG12 H 1 1.527 0.04 . 2 . . . . A 40 ILE HG12 . 31033 1 251 . 1 . 1 40 40 ILE HG13 H 1 1.038 0.04 . 2 . . . . A 40 ILE HG13 . 31033 1 252 . 1 . 1 40 40 ILE HG21 H 1 0.846 0.04 . 1 . . . . A 40 ILE HG21 . 31033 1 253 . 1 . 1 40 40 ILE HG22 H 1 0.846 0.04 . 1 . . . . A 40 ILE HG22 . 31033 1 254 . 1 . 1 40 40 ILE HG23 H 1 0.846 0.04 . 1 . . . . A 40 ILE HG23 . 31033 1 255 . 1 . 1 40 40 ILE HD11 H 1 0.842 0.04 . 1 . . . . A 40 ILE HD11 . 31033 1 256 . 1 . 1 40 40 ILE HD12 H 1 0.842 0.04 . 1 . . . . A 40 ILE HD12 . 31033 1 257 . 1 . 1 40 40 ILE HD13 H 1 0.842 0.04 . 1 . . . . A 40 ILE HD13 . 31033 1 258 . 1 . 1 40 40 ILE C C 13 172.147 0.40 . 1 . . . . A 40 ILE C . 31033 1 259 . 1 . 1 40 40 ILE CA C 13 58.777 0.40 . 1 . . . . A 40 ILE CA . 31033 1 260 . 1 . 1 40 40 ILE CB C 13 41.824 0.40 . 1 . . . . A 40 ILE CB . 31033 1 261 . 1 . 1 40 40 ILE CG1 C 13 28.358 0.40 . 1 . . . . A 40 ILE CG1 . 31033 1 262 . 1 . 1 40 40 ILE CG2 C 13 15.624 0.40 . 1 . . . . A 40 ILE CG2 . 31033 1 263 . 1 . 1 40 40 ILE CD1 C 13 14.271 0.40 . 1 . . . . A 40 ILE CD1 . 31033 1 264 . 1 . 1 40 40 ILE N N 15 116.970 0.40 . 1 . . . . A 40 ILE N . 31033 1 265 . 1 . 1 41 41 GLU H H 1 8.274 0.04 . 1 . . . . A 41 GLU H . 31033 1 266 . 1 . 1 41 41 GLU HA H 1 5.102 0.04 . 1 . . . . A 41 GLU HA . 31033 1 267 . 1 . 1 41 41 GLU HB2 H 1 1.845 0.04 . 2 . . . . A 41 GLU HB2 . 31033 1 268 . 1 . 1 41 41 GLU HB3 H 1 1.845 0.04 . 2 . . . . A 41 GLU HB3 . 31033 1 269 . 1 . 1 41 41 GLU HG2 H 1 1.968 0.04 . 2 . . . . A 41 GLU HG2 . 31033 1 270 . 1 . 1 41 41 GLU HG3 H 1 1.756 0.04 . 2 . . . . A 41 GLU HG3 . 31033 1 271 . 1 . 1 41 41 GLU C C 13 175.667 0.40 . 1 . . . . A 41 GLU C . 31033 1 272 . 1 . 1 41 41 GLU CA C 13 54.908 0.40 . 1 . . . . A 41 GLU CA . 31033 1 273 . 1 . 1 41 41 GLU CB C 13 30.733 0.40 . 1 . . . . A 41 GLU CB . 31033 1 274 . 1 . 1 41 41 GLU CG C 13 36.548 0.40 . 1 . . . . A 41 GLU CG . 31033 1 275 . 1 . 1 41 41 GLU N N 15 127.313 0.40 . 1 . . . . A 41 GLU N . 31033 1 276 . 1 . 1 42 42 ILE H H 1 8.945 0.04 . 1 . . . . A 42 ILE H . 31033 1 277 . 1 . 1 42 42 ILE HA H 1 4.247 0.04 . 1 . . . . A 42 ILE HA . 31033 1 278 . 1 . 1 42 42 ILE HB H 1 1.719 0.04 . 1 . . . . A 42 ILE HB . 31033 1 279 . 1 . 1 42 42 ILE HG12 H 1 1.499 0.04 . 2 . . . . A 42 ILE HG12 . 31033 1 280 . 1 . 1 42 42 ILE HG13 H 1 0.959 0.04 . 2 . . . . A 42 ILE HG13 . 31033 1 281 . 1 . 1 42 42 ILE HG21 H 1 0.862 0.04 . 1 . . . . A 42 ILE HG21 . 31033 1 282 . 1 . 1 42 42 ILE HG22 H 1 0.862 0.04 . 1 . . . . A 42 ILE HG22 . 31033 1 283 . 1 . 1 42 42 ILE HG23 H 1 0.862 0.04 . 1 . . . . A 42 ILE HG23 . 31033 1 284 . 1 . 1 42 42 ILE HD11 H 1 0.716 0.04 . 1 . . . . A 42 ILE HD11 . 31033 1 285 . 1 . 1 42 42 ILE HD12 H 1 0.716 0.04 . 1 . . . . A 42 ILE HD12 . 31033 1 286 . 1 . 1 42 42 ILE HD13 H 1 0.716 0.04 . 1 . . . . A 42 ILE HD13 . 31033 1 287 . 1 . 1 42 42 ILE C C 13 174.574 0.40 . 1 . . . . A 42 ILE C . 31033 1 288 . 1 . 1 42 42 ILE CA C 13 60.639 0.40 . 1 . . . . A 42 ILE CA . 31033 1 289 . 1 . 1 42 42 ILE CB C 13 41.063 0.40 . 1 . . . . A 42 ILE CB . 31033 1 290 . 1 . 1 42 42 ILE CG1 C 13 26.964 0.40 . 1 . . . . A 42 ILE CG1 . 31033 1 291 . 1 . 1 42 42 ILE CG2 C 13 17.351 0.40 . 1 . . . . A 42 ILE CG2 . 31033 1 292 . 1 . 1 42 42 ILE CD1 C 13 13.737 0.40 . 1 . . . . A 42 ILE CD1 . 31033 1 293 . 1 . 1 42 42 ILE N N 15 126.675 0.40 . 1 . . . . A 42 ILE N . 31033 1 294 . 1 . 1 43 43 ALA H H 1 9.194 0.04 . 1 . . . . A 43 ALA H . 31033 1 295 . 1 . 1 43 43 ALA HA H 1 3.963 0.04 . 1 . . . . A 43 ALA HA . 31033 1 296 . 1 . 1 43 43 ALA HB1 H 1 1.491 0.04 . 1 . . . . A 43 ALA HB1 . 31033 1 297 . 1 . 1 43 43 ALA HB2 H 1 1.491 0.04 . 1 . . . . A 43 ALA HB2 . 31033 1 298 . 1 . 1 43 43 ALA HB3 H 1 1.491 0.04 . 1 . . . . A 43 ALA HB3 . 31033 1 299 . 1 . 1 43 43 ALA C C 13 176.169 0.40 . 1 . . . . A 43 ALA C . 31033 1 300 . 1 . 1 43 43 ALA CA C 13 52.864 0.40 . 1 . . . . A 43 ALA CA . 31033 1 301 . 1 . 1 43 43 ALA CB C 13 17.533 0.40 . 1 . . . . A 43 ALA CB . 31033 1 302 . 1 . 1 43 43 ALA N N 15 128.743 0.40 . 1 . . . . A 43 ALA N . 31033 1 303 . 1 . 1 44 44 GLY H H 1 8.572 0.04 . 1 . . . . A 44 GLY H . 31033 1 304 . 1 . 1 44 44 GLY HA2 H 1 3.886 0.04 . 2 . . . . A 44 GLY HA2 . 31033 1 305 . 1 . 1 44 44 GLY HA3 H 1 3.457 0.04 . 2 . . . . A 44 GLY HA3 . 31033 1 306 . 1 . 1 44 44 GLY C C 13 173.532 0.40 . 1 . . . . A 44 GLY C . 31033 1 307 . 1 . 1 44 44 GLY CA C 13 45.094 0.40 . 1 . . . . A 44 GLY CA . 31033 1 308 . 1 . 1 44 44 GLY N N 15 102.627 0.40 . 1 . . . . A 44 GLY N . 31033 1 309 . 1 . 1 45 45 PHE H H 1 8.253 0.04 . 1 . . . . A 45 PHE H . 31033 1 310 . 1 . 1 45 45 PHE HA H 1 4.552 0.04 . 1 . . . . A 45 PHE HA . 31033 1 311 . 1 . 1 45 45 PHE HB2 H 1 2.986 0.04 . 2 . . . . A 45 PHE HB2 . 31033 1 312 . 1 . 1 45 45 PHE HB3 H 1 2.841 0.04 . 2 . . . . A 45 PHE HB3 . 31033 1 313 . 1 . 1 45 45 PHE C C 13 174.362 0.40 . 1 . . . . A 45 PHE C . 31033 1 314 . 1 . 1 45 45 PHE CA C 13 56.468 0.40 . 1 . . . . A 45 PHE CA . 31033 1 315 . 1 . 1 45 45 PHE CB C 13 40.680 0.40 . 1 . . . . A 45 PHE CB . 31033 1 316 . 1 . 1 45 45 PHE N N 15 122.490 0.40 . 1 . . . . A 45 PHE N . 31033 1 317 . 1 . 1 46 46 GLU H H 1 8.520 0.04 . 1 . . . . A 46 GLU H . 31033 1 318 . 1 . 1 46 46 GLU HA H 1 4.157 0.04 . 1 . . . . A 46 GLU HA . 31033 1 319 . 1 . 1 46 46 GLU HB2 H 1 1.823 0.04 . 2 . . . . A 46 GLU HB2 . 31033 1 320 . 1 . 1 46 46 GLU HB3 H 1 1.823 0.04 . 2 . . . . A 46 GLU HB3 . 31033 1 321 . 1 . 1 46 46 GLU HG2 H 1 2.002 0.04 . 2 . . . . A 46 GLU HG2 . 31033 1 322 . 1 . 1 46 46 GLU HG3 H 1 1.918 0.04 . 2 . . . . A 46 GLU HG3 . 31033 1 323 . 1 . 1 46 46 GLU C C 13 174.474 0.40 . 1 . . . . A 46 GLU C . 31033 1 324 . 1 . 1 46 46 GLU CA C 13 56.873 0.40 . 1 . . . . A 46 GLU CA . 31033 1 325 . 1 . 1 46 46 GLU CB C 13 29.765 0.40 . 1 . . . . A 46 GLU CB . 31033 1 326 . 1 . 1 46 46 GLU CG C 13 36.495 0.40 . 1 . . . . A 46 GLU CG . 31033 1 327 . 1 . 1 46 46 GLU N N 15 125.233 0.40 . 1 . . . . A 46 GLU N . 31033 1 328 . 1 . 1 47 47 VAL H H 1 9.025 0.04 . 1 . . . . A 47 VAL H . 31033 1 329 . 1 . 1 47 47 VAL HA H 1 4.077 0.04 . 1 . . . . A 47 VAL HA . 31033 1 330 . 1 . 1 47 47 VAL HB H 1 2.425 0.04 . 1 . . . . A 47 VAL HB . 31033 1 331 . 1 . 1 47 47 VAL HG11 H 1 0.926 0.04 . 2 . . . . A 47 VAL HG11 . 31033 1 332 . 1 . 1 47 47 VAL HG12 H 1 0.926 0.04 . 2 . . . . A 47 VAL HG12 . 31033 1 333 . 1 . 1 47 47 VAL HG13 H 1 0.926 0.04 . 2 . . . . A 47 VAL HG13 . 31033 1 334 . 1 . 1 47 47 VAL C C 13 175.015 0.40 . 1 . . . . A 47 VAL C . 31033 1 335 . 1 . 1 47 47 VAL CA C 13 62.326 0.40 . 1 . . . . A 47 VAL CA . 31033 1 336 . 1 . 1 47 47 VAL CB C 13 31.949 0.40 . 1 . . . . A 47 VAL CB . 31033 1 337 . 1 . 1 47 47 VAL CG1 C 13 22.033 0.40 . 2 . . . . A 47 VAL CG1 . 31033 1 338 . 1 . 1 47 47 VAL N N 15 129.157 0.40 . 1 . . . . A 47 VAL N . 31033 1 339 . 1 . 1 48 48 ARG H H 1 9.680 0.04 . 1 . . . . A 48 ARG H . 31033 1 340 . 1 . 1 48 48 ARG HA H 1 4.492 0.04 . 1 . . . . A 48 ARG HA . 31033 1 341 . 1 . 1 48 48 ARG HB2 H 1 1.877 0.04 . 2 . . . . A 48 ARG HB2 . 31033 1 342 . 1 . 1 48 48 ARG HB3 H 1 1.728 0.04 . 2 . . . . A 48 ARG HB3 . 31033 1 343 . 1 . 1 48 48 ARG HG2 H 1 1.511 0.04 . 2 . . . . A 48 ARG HG2 . 31033 1 344 . 1 . 1 48 48 ARG HG3 H 1 1.511 0.04 . 2 . . . . A 48 ARG HG3 . 31033 1 345 . 1 . 1 48 48 ARG HD2 H 1 3.126 0.04 . 2 . . . . A 48 ARG HD2 . 31033 1 346 . 1 . 1 48 48 ARG HD3 H 1 3.126 0.04 . 2 . . . . A 48 ARG HD3 . 31033 1 347 . 1 . 1 48 48 ARG C C 13 176.011 0.40 . 1 . . . . A 48 ARG C . 31033 1 348 . 1 . 1 48 48 ARG CA C 13 55.878 0.40 . 1 . . . . A 48 ARG CA . 31033 1 349 . 1 . 1 48 48 ARG CB C 13 32.121 0.40 . 1 . . . . A 48 ARG CB . 31033 1 350 . 1 . 1 48 48 ARG CG C 13 27.823 0.40 . 1 . . . . A 48 ARG CG . 31033 1 351 . 1 . 1 48 48 ARG CD C 13 43.274 0.40 . 1 . . . . A 48 ARG CD . 31033 1 352 . 1 . 1 48 48 ARG N N 15 124.280 0.40 . 1 . . . . A 48 ARG N . 31033 1 353 . 1 . 1 49 49 ASP H H 1 7.746 0.04 . 1 . . . . A 49 ASP H . 31033 1 354 . 1 . 1 49 49 ASP HA H 1 4.666 0.04 . 1 . . . . A 49 ASP HA . 31033 1 355 . 1 . 1 49 49 ASP HB2 H 1 3.105 0.04 . 2 . . . . A 49 ASP HB2 . 31033 1 356 . 1 . 1 49 49 ASP HB3 H 1 2.855 0.04 . 2 . . . . A 49 ASP HB3 . 31033 1 357 . 1 . 1 49 49 ASP C C 13 175.615 0.40 . 1 . . . . A 49 ASP C . 31033 1 358 . 1 . 1 49 49 ASP CA C 13 52.936 0.40 . 1 . . . . A 49 ASP CA . 31033 1 359 . 1 . 1 49 49 ASP CB C 13 42.318 0.40 . 1 . . . . A 49 ASP CB . 31033 1 360 . 1 . 1 49 49 ASP N N 15 116.829 0.40 . 1 . . . . A 49 ASP N . 31033 1 361 . 1 . 1 50 50 GLU H H 1 8.637 0.04 . 1 . . . . A 50 GLU H . 31033 1 362 . 1 . 1 50 50 GLU HA H 1 3.858 0.04 . 1 . . . . A 50 GLU HA . 31033 1 363 . 1 . 1 50 50 GLU HB2 H 1 2.067 0.04 . 2 . . . . A 50 GLU HB2 . 31033 1 364 . 1 . 1 50 50 GLU HB3 H 1 2.067 0.04 . 2 . . . . A 50 GLU HB3 . 31033 1 365 . 1 . 1 50 50 GLU HG2 H 1 2.291 0.04 . 2 . . . . A 50 GLU HG2 . 31033 1 366 . 1 . 1 50 50 GLU HG3 H 1 2.291 0.04 . 2 . . . . A 50 GLU HG3 . 31033 1 367 . 1 . 1 50 50 GLU C C 13 178.238 0.40 . 1 . . . . A 50 GLU C . 31033 1 368 . 1 . 1 50 50 GLU CA C 13 59.448 0.40 . 1 . . . . A 50 GLU CA . 31033 1 369 . 1 . 1 50 50 GLU CB C 13 29.361 0.40 . 1 . . . . A 50 GLU CB . 31033 1 370 . 1 . 1 50 50 GLU CG C 13 36.521 0.40 . 1 . . . . A 50 GLU CG . 31033 1 371 . 1 . 1 50 50 GLU N N 15 117.333 0.40 . 1 . . . . A 50 GLU N . 31033 1 372 . 1 . 1 51 51 GLU H H 1 8.144 0.04 . 1 . . . . A 51 GLU H . 31033 1 373 . 1 . 1 51 51 GLU HA H 1 4.100 0.04 . 1 . . . . A 51 GLU HA . 31033 1 374 . 1 . 1 51 51 GLU HB2 H 1 2.109 0.04 . 2 . . . . A 51 GLU HB2 . 31033 1 375 . 1 . 1 51 51 GLU HB3 H 1 2.172 0.04 . 2 . . . . A 51 GLU HB3 . 31033 1 376 . 1 . 1 51 51 GLU HG2 H 1 2.328 0.04 . 2 . . . . A 51 GLU HG2 . 31033 1 377 . 1 . 1 51 51 GLU HG3 H 1 2.311 0.04 . 2 . . . . A 51 GLU HG3 . 31033 1 378 . 1 . 1 51 51 GLU C C 13 179.755 0.40 . 1 . . . . A 51 GLU C . 31033 1 379 . 1 . 1 51 51 GLU CA C 13 59.505 0.40 . 1 . . . . A 51 GLU CA . 31033 1 380 . 1 . 1 51 51 GLU CB C 13 28.622 0.40 . 1 . . . . A 51 GLU CB . 31033 1 381 . 1 . 1 51 51 GLU CG C 13 36.305 0.40 . 1 . . . . A 51 GLU CG . 31033 1 382 . 1 . 1 51 51 GLU N N 15 122.019 0.40 . 1 . . . . A 51 GLU N . 31033 1 383 . 1 . 1 52 52 ASP H H 1 8.802 0.04 . 1 . . . . A 52 ASP H . 31033 1 384 . 1 . 1 52 52 ASP HA H 1 4.425 0.04 . 1 . . . . A 52 ASP HA . 31033 1 385 . 1 . 1 52 52 ASP HB2 H 1 3.088 0.04 . 2 . . . . A 52 ASP HB2 . 31033 1 386 . 1 . 1 52 52 ASP HB3 H 1 2.880 0.04 . 2 . . . . A 52 ASP HB3 . 31033 1 387 . 1 . 1 52 52 ASP C C 13 178.428 0.40 . 1 . . . . A 52 ASP C . 31033 1 388 . 1 . 1 52 52 ASP CA C 13 57.137 0.40 . 1 . . . . A 52 ASP CA . 31033 1 389 . 1 . 1 52 52 ASP CB C 13 42.248 0.40 . 1 . . . . A 52 ASP CB . 31033 1 390 . 1 . 1 52 52 ASP N N 15 121.459 0.40 . 1 . . . . A 52 ASP N . 31033 1 391 . 1 . 1 53 53 LEU H H 1 7.966 0.04 . 1 . . . . A 53 LEU H . 31033 1 392 . 1 . 1 53 53 LEU HA H 1 3.966 0.04 . 1 . . . . A 53 LEU HA . 31033 1 393 . 1 . 1 53 53 LEU HB2 H 1 2.128 0.04 . 2 . . . . A 53 LEU HB2 . 31033 1 394 . 1 . 1 53 53 LEU HB3 H 1 1.255 0.04 . 2 . . . . A 53 LEU HB3 . 31033 1 395 . 1 . 1 53 53 LEU HD11 H 1 0.926 0.04 . 2 . . . . A 53 LEU HD11 . 31033 1 396 . 1 . 1 53 53 LEU HD12 H 1 0.926 0.04 . 2 . . . . A 53 LEU HD12 . 31033 1 397 . 1 . 1 53 53 LEU HD13 H 1 0.926 0.04 . 2 . . . . A 53 LEU HD13 . 31033 1 398 . 1 . 1 53 53 LEU HD21 H 1 0.783 0.04 . 2 . . . . A 53 LEU HD21 . 31033 1 399 . 1 . 1 53 53 LEU HD22 H 1 0.783 0.04 . 2 . . . . A 53 LEU HD22 . 31033 1 400 . 1 . 1 53 53 LEU HD23 H 1 0.783 0.04 . 2 . . . . A 53 LEU HD23 . 31033 1 401 . 1 . 1 53 53 LEU C C 13 177.225 0.40 . 1 . . . . A 53 LEU C . 31033 1 402 . 1 . 1 53 53 LEU CA C 13 57.605 0.40 . 1 . . . . A 53 LEU CA . 31033 1 403 . 1 . 1 53 53 LEU CB C 13 41.199 0.40 . 1 . . . . A 53 LEU CB . 31033 1 404 . 1 . 1 53 53 LEU CD1 C 13 26.289 0.40 . 2 . . . . A 53 LEU CD1 . 31033 1 405 . 1 . 1 53 53 LEU CD2 C 13 23.299 0.40 . 2 . . . . A 53 LEU CD2 . 31033 1 406 . 1 . 1 53 53 LEU N N 15 120.088 0.40 . 1 . . . . A 53 LEU N . 31033 1 407 . 1 . 1 54 54 LYS H H 1 8.151 0.04 . 1 . . . . A 54 LYS H . 31033 1 408 . 1 . 1 54 54 LYS HA H 1 3.859 0.04 . 1 . . . . A 54 LYS HA . 31033 1 409 . 1 . 1 54 54 LYS HB2 H 1 1.944 0.04 . 2 . . . . A 54 LYS HB2 . 31033 1 410 . 1 . 1 54 54 LYS HB3 H 1 1.944 0.04 . 2 . . . . A 54 LYS HB3 . 31033 1 411 . 1 . 1 54 54 LYS HG2 H 1 1.433 0.04 . 2 . . . . A 54 LYS HG2 . 31033 1 412 . 1 . 1 54 54 LYS HG3 H 1 1.665 0.04 . 2 . . . . A 54 LYS HG3 . 31033 1 413 . 1 . 1 54 54 LYS HD2 H 1 1.665 0.04 . 2 . . . . A 54 LYS HD2 . 31033 1 414 . 1 . 1 54 54 LYS HD3 H 1 1.665 0.04 . 2 . . . . A 54 LYS HD3 . 31033 1 415 . 1 . 1 54 54 LYS HE2 H 1 2.936 0.04 . 2 . . . . A 54 LYS HE2 . 31033 1 416 . 1 . 1 54 54 LYS HE3 H 1 2.936 0.04 . 2 . . . . A 54 LYS HE3 . 31033 1 417 . 1 . 1 54 54 LYS C C 13 179.529 0.40 . 1 . . . . A 54 LYS C . 31033 1 418 . 1 . 1 54 54 LYS CA C 13 60.135 0.40 . 1 . . . . A 54 LYS CA . 31033 1 419 . 1 . 1 54 54 LYS CB C 13 32.422 0.40 . 1 . . . . A 54 LYS CB . 31033 1 420 . 1 . 1 54 54 LYS CG C 13 25.300 0.40 . 1 . . . . A 54 LYS CG . 31033 1 421 . 1 . 1 54 54 LYS CD C 13 29.512 0.40 . 1 . . . . A 54 LYS CD . 31033 1 422 . 1 . 1 54 54 LYS CE C 13 42.065 0.40 . 1 . . . . A 54 LYS CE . 31033 1 423 . 1 . 1 54 54 LYS N N 15 118.222 0.40 . 1 . . . . A 54 LYS N . 31033 1 424 . 1 . 1 55 55 LYS H H 1 7.621 0.04 . 1 . . . . A 55 LYS H . 31033 1 425 . 1 . 1 55 55 LYS HA H 1 4.066 0.04 . 1 . . . . A 55 LYS HA . 31033 1 426 . 1 . 1 55 55 LYS HB2 H 1 1.849 0.04 . 2 . . . . A 55 LYS HB2 . 31033 1 427 . 1 . 1 55 55 LYS HB3 H 1 1.849 0.04 . 2 . . . . A 55 LYS HB3 . 31033 1 428 . 1 . 1 55 55 LYS HG2 H 1 1.586 0.04 . 2 . . . . A 55 LYS HG2 . 31033 1 429 . 1 . 1 55 55 LYS HG3 H 1 1.586 0.04 . 2 . . . . A 55 LYS HG3 . 31033 1 430 . 1 . 1 55 55 LYS HD2 H 1 1.653 0.04 . 2 . . . . A 55 LYS HD2 . 31033 1 431 . 1 . 1 55 55 LYS HD3 H 1 1.653 0.04 . 2 . . . . A 55 LYS HD3 . 31033 1 432 . 1 . 1 55 55 LYS HE2 H 1 2.880 0.04 . 2 . . . . A 55 LYS HE2 . 31033 1 433 . 1 . 1 55 55 LYS HE3 H 1 2.880 0.04 . 2 . . . . A 55 LYS HE3 . 31033 1 434 . 1 . 1 55 55 LYS C C 13 179.634 0.40 . 1 . . . . A 55 LYS C . 31033 1 435 . 1 . 1 55 55 LYS CA C 13 59.466 0.40 . 1 . . . . A 55 LYS CA . 31033 1 436 . 1 . 1 55 55 LYS CB C 13 32.518 0.40 . 1 . . . . A 55 LYS CB . 31033 1 437 . 1 . 1 55 55 LYS CG C 13 25.172 0.40 . 1 . . . . A 55 LYS CG . 31033 1 438 . 1 . 1 55 55 LYS CD C 13 29.616 0.40 . 1 . . . . A 55 LYS CD . 31033 1 439 . 1 . 1 55 55 LYS CE C 13 41.983 0.40 . 1 . . . . A 55 LYS CE . 31033 1 440 . 1 . 1 55 55 LYS N N 15 117.944 0.40 . 1 . . . . A 55 LYS N . 31033 1 441 . 1 . 1 56 56 ILE H H 1 8.191 0.04 . 1 . . . . A 56 ILE H . 31033 1 442 . 1 . 1 56 56 ILE HA H 1 4.103 0.04 . 1 . . . . A 56 ILE HA . 31033 1 443 . 1 . 1 56 56 ILE HB H 1 1.821 0.04 . 1 . . . . A 56 ILE HB . 31033 1 444 . 1 . 1 56 56 ILE HG12 H 1 1.400 0.04 . 2 . . . . A 56 ILE HG12 . 31033 1 445 . 1 . 1 56 56 ILE HG13 H 1 1.201 0.04 . 2 . . . . A 56 ILE HG13 . 31033 1 446 . 1 . 1 56 56 ILE HG21 H 1 1.047 0.04 . 1 . . . . A 56 ILE HG21 . 31033 1 447 . 1 . 1 56 56 ILE HG22 H 1 1.047 0.04 . 1 . . . . A 56 ILE HG22 . 31033 1 448 . 1 . 1 56 56 ILE HG23 H 1 1.047 0.04 . 1 . . . . A 56 ILE HG23 . 31033 1 449 . 1 . 1 56 56 ILE HD11 H 1 0.491 0.04 . 1 . . . . A 56 ILE HD11 . 31033 1 450 . 1 . 1 56 56 ILE HD12 H 1 0.491 0.04 . 1 . . . . A 56 ILE HD12 . 31033 1 451 . 1 . 1 56 56 ILE HD13 H 1 0.491 0.04 . 1 . . . . A 56 ILE HD13 . 31033 1 452 . 1 . 1 56 56 ILE C C 13 177.430 0.40 . 1 . . . . A 56 ILE C . 31033 1 453 . 1 . 1 56 56 ILE CA C 13 61.530 0.40 . 1 . . . . A 56 ILE CA . 31033 1 454 . 1 . 1 56 56 ILE CB C 13 36.961 0.40 . 1 . . . . A 56 ILE CB . 31033 1 455 . 1 . 1 56 56 ILE CG1 C 13 29.880 0.40 . 1 . . . . A 56 ILE CG1 . 31033 1 456 . 1 . 1 56 56 ILE CG2 C 13 19.235 0.40 . 1 . . . . A 56 ILE CG2 . 31033 1 457 . 1 . 1 56 56 ILE CD1 C 13 12.674 0.40 . 1 . . . . A 56 ILE CD1 . 31033 1 458 . 1 . 1 56 56 ILE N N 15 121.274 0.40 . 1 . . . . A 56 ILE N . 31033 1 459 . 1 . 1 57 57 LEU H H 1 8.559 0.04 . 1 . . . . A 57 LEU H . 31033 1 460 . 1 . 1 57 57 LEU HA H 1 4.107 0.04 . 1 . . . . A 57 LEU HA . 31033 1 461 . 1 . 1 57 57 LEU HB2 H 1 1.945 0.04 . 2 . . . . A 57 LEU HB2 . 31033 1 462 . 1 . 1 57 57 LEU HB3 H 1 1.361 0.04 . 2 . . . . A 57 LEU HB3 . 31033 1 463 . 1 . 1 57 57 LEU HD11 H 1 0.794 0.04 . 2 . . . . A 57 LEU HD11 . 31033 1 464 . 1 . 1 57 57 LEU HD12 H 1 0.794 0.04 . 2 . . . . A 57 LEU HD12 . 31033 1 465 . 1 . 1 57 57 LEU HD13 H 1 0.794 0.04 . 2 . . . . A 57 LEU HD13 . 31033 1 466 . 1 . 1 57 57 LEU HD21 H 1 0.784 0.04 . 2 . . . . A 57 LEU HD21 . 31033 1 467 . 1 . 1 57 57 LEU HD22 H 1 0.784 0.04 . 2 . . . . A 57 LEU HD22 . 31033 1 468 . 1 . 1 57 57 LEU HD23 H 1 0.784 0.04 . 2 . . . . A 57 LEU HD23 . 31033 1 469 . 1 . 1 57 57 LEU C C 13 179.235 0.40 . 1 . . . . A 57 LEU C . 31033 1 470 . 1 . 1 57 57 LEU CA C 13 58.432 0.40 . 1 . . . . A 57 LEU CA . 31033 1 471 . 1 . 1 57 57 LEU CB C 13 40.411 0.40 . 1 . . . . A 57 LEU CB . 31033 1 472 . 1 . 1 57 57 LEU CD1 C 13 26.161 0.40 . 2 . . . . A 57 LEU CD1 . 31033 1 473 . 1 . 1 57 57 LEU CD2 C 13 21.868 0.40 . 2 . . . . A 57 LEU CD2 . 31033 1 474 . 1 . 1 57 57 LEU N N 15 122.319 0.40 . 1 . . . . A 57 LEU N . 31033 1 475 . 1 . 1 58 58 GLU H H 1 7.710 0.04 . 1 . . . . A 58 GLU H . 31033 1 476 . 1 . 1 58 58 GLU HA H 1 4.047 0.04 . 1 . . . . A 58 GLU HA . 31033 1 477 . 1 . 1 58 58 GLU HB2 H 1 2.119 0.04 . 2 . . . . A 58 GLU HB2 . 31033 1 478 . 1 . 1 58 58 GLU HB3 H 1 2.151 0.04 . 2 . . . . A 58 GLU HB3 . 31033 1 479 . 1 . 1 58 58 GLU HG2 H 1 2.375 0.04 . 2 . . . . A 58 GLU HG2 . 31033 1 480 . 1 . 1 58 58 GLU HG3 H 1 2.375 0.04 . 2 . . . . A 58 GLU HG3 . 31033 1 481 . 1 . 1 58 58 GLU C C 13 178.640 0.40 . 1 . . . . A 58 GLU C . 31033 1 482 . 1 . 1 58 58 GLU CA C 13 59.170 0.40 . 1 . . . . A 58 GLU CA . 31033 1 483 . 1 . 1 58 58 GLU CB C 13 29.066 0.40 . 1 . . . . A 58 GLU CB . 31033 1 484 . 1 . 1 58 58 GLU CG C 13 36.110 0.40 . 1 . . . . A 58 GLU CG . 31033 1 485 . 1 . 1 58 58 GLU N N 15 118.075 0.40 . 1 . . . . A 58 GLU N . 31033 1 486 . 1 . 1 59 59 TRP H H 1 7.911 0.04 . 1 . . . . A 59 TRP H . 31033 1 487 . 1 . 1 59 59 TRP HA H 1 4.181 0.04 . 1 . . . . A 59 TRP HA . 31033 1 488 . 1 . 1 59 59 TRP HB2 H 1 3.592 0.04 . 2 . . . . A 59 TRP HB2 . 31033 1 489 . 1 . 1 59 59 TRP HB3 H 1 3.256 0.04 . 2 . . . . A 59 TRP HB3 . 31033 1 490 . 1 . 1 59 59 TRP C C 13 179.466 0.40 . 1 . . . . A 59 TRP C . 31033 1 491 . 1 . 1 59 59 TRP CA C 13 62.165 0.40 . 1 . . . . A 59 TRP CA . 31033 1 492 . 1 . 1 59 59 TRP CB C 13 28.975 0.40 . 1 . . . . A 59 TRP CB . 31033 1 493 . 1 . 1 59 59 TRP N N 15 121.200 0.40 . 1 . . . . A 59 TRP N . 31033 1 494 . 1 . 1 60 60 LEU H H 1 8.999 0.04 . 1 . . . . A 60 LEU H . 31033 1 495 . 1 . 1 60 60 LEU HA H 1 3.851 0.04 . 1 . . . . A 60 LEU HA . 31033 1 496 . 1 . 1 60 60 LEU HB2 H 1 2.099 0.04 . 2 . . . . A 60 LEU HB2 . 31033 1 497 . 1 . 1 60 60 LEU HB3 H 1 1.453 0.04 . 2 . . . . A 60 LEU HB3 . 31033 1 498 . 1 . 1 60 60 LEU HG H 1 2.159 0.04 . 1 . . . . A 60 LEU HG . 31033 1 499 . 1 . 1 60 60 LEU HD11 H 1 0.899 0.04 . 2 . . . . A 60 LEU HD11 . 31033 1 500 . 1 . 1 60 60 LEU HD12 H 1 0.899 0.04 . 2 . . . . A 60 LEU HD12 . 31033 1 501 . 1 . 1 60 60 LEU HD13 H 1 0.899 0.04 . 2 . . . . A 60 LEU HD13 . 31033 1 502 . 1 . 1 60 60 LEU HD21 H 1 1.008 0.04 . 2 . . . . A 60 LEU HD21 . 31033 1 503 . 1 . 1 60 60 LEU HD22 H 1 1.008 0.04 . 2 . . . . A 60 LEU HD22 . 31033 1 504 . 1 . 1 60 60 LEU HD23 H 1 1.008 0.04 . 2 . . . . A 60 LEU HD23 . 31033 1 505 . 1 . 1 60 60 LEU C C 13 179.687 0.40 . 1 . . . . A 60 LEU C . 31033 1 506 . 1 . 1 60 60 LEU CA C 13 57.908 0.40 . 1 . . . . A 60 LEU CA . 31033 1 507 . 1 . 1 60 60 LEU CB C 13 42.486 0.40 . 1 . . . . A 60 LEU CB . 31033 1 508 . 1 . 1 60 60 LEU CG C 13 27.103 0.40 . 1 . . . . A 60 LEU CG . 31033 1 509 . 1 . 1 60 60 LEU CD1 C 13 26.454 0.40 . 2 . . . . A 60 LEU CD1 . 31033 1 510 . 1 . 1 60 60 LEU CD2 C 13 23.206 0.40 . 2 . . . . A 60 LEU CD2 . 31033 1 511 . 1 . 1 60 60 LEU N N 15 120.047 0.40 . 1 . . . . A 60 LEU N . 31033 1 512 . 1 . 1 61 61 ARG H H 1 8.081 0.04 . 1 . . . . A 61 ARG H . 31033 1 513 . 1 . 1 61 61 ARG HA H 1 3.951 0.04 . 1 . . . . A 61 ARG HA . 31033 1 514 . 1 . 1 61 61 ARG HB2 H 1 1.878 0.04 . 2 . . . . A 61 ARG HB2 . 31033 1 515 . 1 . 1 61 61 ARG HB3 H 1 1.860 0.04 . 2 . . . . A 61 ARG HB3 . 31033 1 516 . 1 . 1 61 61 ARG HG2 H 1 1.578 0.04 . 2 . . . . A 61 ARG HG2 . 31033 1 517 . 1 . 1 61 61 ARG HG3 H 1 1.578 0.04 . 2 . . . . A 61 ARG HG3 . 31033 1 518 . 1 . 1 61 61 ARG HD2 H 1 3.144 0.04 . 2 . . . . A 61 ARG HD2 . 31033 1 519 . 1 . 1 61 61 ARG HD3 H 1 3.144 0.04 . 2 . . . . A 61 ARG HD3 . 31033 1 520 . 1 . 1 61 61 ARG C C 13 177.927 0.40 . 1 . . . . A 61 ARG C . 31033 1 521 . 1 . 1 61 61 ARG CA C 13 59.097 0.40 . 1 . . . . A 61 ARG CA . 31033 1 522 . 1 . 1 61 61 ARG CB C 13 30.501 0.40 . 1 . . . . A 61 ARG CB . 31033 1 523 . 1 . 1 61 61 ARG CG C 13 28.753 0.40 . 1 . . . . A 61 ARG CG . 31033 1 524 . 1 . 1 61 61 ARG CD C 13 43.275 0.40 . 1 . . . . A 61 ARG CD . 31033 1 525 . 1 . 1 61 61 ARG N N 15 118.266 0.40 . 1 . . . . A 61 ARG N . 31033 1 526 . 1 . 1 62 62 ARG H H 1 7.469 0.04 . 1 . . . . A 62 ARG H . 31033 1 527 . 1 . 1 62 62 ARG HA H 1 4.090 0.04 . 1 . . . . A 62 ARG HA . 31033 1 528 . 1 . 1 62 62 ARG HB2 H 1 1.563 0.04 . 2 . . . . A 62 ARG HB2 . 31033 1 529 . 1 . 1 62 62 ARG HB3 H 1 1.461 0.04 . 2 . . . . A 62 ARG HB3 . 31033 1 530 . 1 . 1 62 62 ARG HG2 H 1 1.465 0.04 . 2 . . . . A 62 ARG HG2 . 31033 1 531 . 1 . 1 62 62 ARG HG3 H 1 1.349 0.04 . 2 . . . . A 62 ARG HG3 . 31033 1 532 . 1 . 1 62 62 ARG HD2 H 1 3.016 0.04 . 2 . . . . A 62 ARG HD2 . 31033 1 533 . 1 . 1 62 62 ARG HD3 H 1 3.016 0.04 . 2 . . . . A 62 ARG HD3 . 31033 1 534 . 1 . 1 62 62 ARG C C 13 176.757 0.40 . 1 . . . . A 62 ARG C . 31033 1 535 . 1 . 1 62 62 ARG CA C 13 57.238 0.40 . 1 . . . . A 62 ARG CA . 31033 1 536 . 1 . 1 62 62 ARG CB C 13 30.700 0.40 . 1 . . . . A 62 ARG CB . 31033 1 537 . 1 . 1 62 62 ARG CG C 13 27.148 0.40 . 1 . . . . A 62 ARG CG . 31033 1 538 . 1 . 1 62 62 ARG CD C 13 43.301 0.40 . 1 . . . . A 62 ARG CD . 31033 1 539 . 1 . 1 62 62 ARG N N 15 117.012 0.40 . 1 . . . . A 62 ARG N . 31033 1 540 . 1 . 1 63 63 HIS H H 1 7.854 0.04 . 1 . . . . A 63 HIS H . 31033 1 541 . 1 . 1 63 63 HIS HA H 1 4.410 0.04 . 1 . . . . A 63 HIS HA . 31033 1 542 . 1 . 1 63 63 HIS HB2 H 1 2.805 0.04 . 2 . . . . A 63 HIS HB2 . 31033 1 543 . 1 . 1 63 63 HIS HB3 H 1 1.967 0.04 . 2 . . . . A 63 HIS HB3 . 31033 1 544 . 1 . 1 63 63 HIS C C 13 174.719 0.40 . 1 . . . . A 63 HIS C . 31033 1 545 . 1 . 1 63 63 HIS CA C 13 56.586 0.40 . 1 . . . . A 63 HIS CA . 31033 1 546 . 1 . 1 63 63 HIS CB C 13 29.749 0.40 . 1 . . . . A 63 HIS CB . 31033 1 547 . 1 . 1 63 63 HIS N N 15 117.314 0.40 . 1 . . . . A 63 HIS N . 31033 1 548 . 1 . 1 64 64 GLY H H 1 7.788 0.04 . 1 . . . . A 64 GLY H . 31033 1 549 . 1 . 1 64 64 GLY HA2 H 1 3.813 0.04 . 2 . . . . A 64 GLY HA2 . 31033 1 550 . 1 . 1 64 64 GLY HA3 H 1 3.666 0.04 . 2 . . . . A 64 GLY HA3 . 31033 1 551 . 1 . 1 64 64 GLY CA C 13 46.400 0.40 . 1 . . . . A 64 GLY CA . 31033 1 552 . 1 . 1 64 64 GLY N N 15 115.072 0.40 . 1 . . . . A 64 GLY N . 31033 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 31033 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 C #INAME 2 H #INAME 3 HC #CYANAFORMAT ChH 1 55.828 1.938 4.356 1 U 0.148E+08 0.000E+00 e 0 0 0 0 2 55.740 2.422 4.356 1 U 0.520E+07 0.000E+00 e 0 0 0 0 3 33.768 4.361 1.940 1 U 0.777E+07 0.000E+00 e 0 0 0 0 4 33.775 2.407 1.934 1 U 0.655E+07 0.000E+00 e 0 0 0 0 5 53.750 4.701 4.698 1 U 0.622E+08 0.000E+00 e 0 0 0 0 6 41.054 2.626 2.921 1 U 0.249E+08 0.000E+00 e 0 0 0 0 7 41.054 2.109 2.937 1 U 0.466E+07 0.000E+00 e 0 0 0 0 8 41.054 2.098 2.631 1 U 0.249E+07 0.000E+00 e 0 0 0 0 9 41.054 2.647 2.625 1 U 0.263E+08 0.000E+00 e 0 0 0 0 10 41.054 2.932 2.652 1 U 0.137E+08 0.000E+00 e 0 0 0 0 11 41.017 4.719 2.919 1 U 0.525E+07 0.000E+00 e 0 0 0 0 12 41.081 4.700 2.630 1 U 0.652E+07 0.000E+00 e 0 0 0 0 13 64.281 0.824 3.715 1 U 0.136E+08 0.000E+00 e 0 0 0 0 14 64.281 0.967 3.712 1 U 0.827E+07 0.000E+00 e 0 0 0 0 15 64.281 1.920 3.709 1 U 0.148E+08 0.000E+00 e 0 0 0 0 16 64.281 8.417 3.706 1 U 0.521E+07 0.000E+00 e 0 0 0 0 17 64.281 8.328 3.712 1 U 0.391E+07 0.000E+00 e 0 0 0 0 18 37.754 8.428 1.927 1 U 0.107E+08 0.000E+00 e 0 0 0 0 19 37.745 8.325 1.924 1 U 0.110E+08 0.000E+00 e 0 0 0 0 20 37.718 8.084 1.915 1 U 0.902E+07 0.000E+00 e 0 0 0 0 21 37.648 7.355 1.935 1 U 0.828E+07 0.000E+00 e 0 0 0 0 22 37.767 3.712 1.926 1 U 0.116E+08 0.000E+00 e 0 0 0 0 23 37.648 3.965 1.944 1 U 0.429E+07 0.000E+00 e 0 0 0 0 24 37.648 1.905 1.924 1 U 0.121E+09 0.000E+00 e 0 0 0 0 25 37.648 1.777 1.924 1 U 0.577E+07 0.000E+00 e 0 0 0 0 26 37.648 1.611 1.935 1 U 0.842E+07 0.000E+00 e 0 0 0 0 27 37.648 1.247 1.933 1 U 0.414E+07 0.000E+00 e 0 0 0 0 28 37.648 0.964 1.924 1 U 0.118E+08 0.000E+00 e 0 0 0 0 29 37.648 0.858 1.927 1 U 0.179E+08 0.000E+00 e 0 0 0 0 30 37.648 0.810 1.924 1 U 0.237E+08 0.000E+00 e 0 0 0 0 31 37.648 0.732 1.933 1 U 0.969E+07 0.000E+00 e 0 0 0 0 32 37.648 1.937 1.947 1 U 0.861E+08 0.000E+00 e 0 0 0 0 33 13.320 0.844 0.860 1 U 0.857E+09 0.000E+00 e 0 0 0 0 34 13.320 0.970 0.854 1 U 0.187E+08 0.000E+00 e 0 0 0 0 35 13.320 1.222 0.866 1 U 0.997E+07 0.000E+00 e 0 0 0 0 36 13.320 1.287 0.860 1 U 0.792E+07 0.000E+00 e 0 0 0 0 37 13.320 1.462 0.860 1 U 0.695E+07 0.000E+00 e 0 0 0 0 38 13.320 1.631 0.851 1 U 0.114E+08 0.000E+00 e 0 0 0 0 39 13.320 1.865 0.857 1 U 0.788E+07 0.000E+00 e 0 0 0 0 40 13.320 1.937 0.857 1 U 0.143E+08 0.000E+00 e 0 0 0 0 41 13.320 2.074 0.863 1 U 0.707E+07 0.000E+00 e 0 0 0 0 42 13.320 3.708 0.851 1 U 0.916E+07 0.000E+00 e 0 0 0 0 43 13.320 3.948 0.860 1 U 0.711E+07 0.000E+00 e 0 0 0 0 44 13.320 8.088 0.860 1 U 0.800E+07 0.000E+00 e 0 0 0 0 45 13.320 8.414 0.863 1 U 0.511E+07 0.000E+00 e 0 0 0 0 46 18.194 1.269 0.973 1 U 0.694E+07 0.000E+00 e 0 0 0 0 47 18.146 2.079 0.971 1 U 0.421E+07 0.000E+00 e 0 0 0 0 48 18.115 1.926 0.974 1 U 0.319E+08 0.000E+00 e 0 0 0 0 49 18.124 1.606 0.972 1 U 0.123E+08 0.000E+00 e 0 0 0 0 50 18.200 0.818 0.972 1 U 0.186E+08 0.000E+00 e 0 0 0 0 51 18.132 4.135 0.972 1 U 0.671E+07 0.000E+00 e 0 0 0 0 52 18.120 3.706 0.974 1 U 0.132E+08 0.000E+00 e 0 0 0 0 53 18.087 8.424 0.974 1 U 0.105E+08 0.000E+00 e 0 0 0 0 54 18.104 8.321 0.973 1 U 0.126E+08 0.000E+00 e 0 0 0 0 55 28.998 0.835 1.606 1 U 0.112E+08 0.000E+00 e 0 0 0 0 56 28.998 0.978 1.606 1 U 0.689E+07 0.000E+00 e 0 0 0 0 57 28.998 1.276 1.608 1 U 0.233E+08 0.000E+00 e 0 0 0 0 58 28.995 1.604 1.606 1 U 0.117E+09 0.000E+00 e 0 0 0 0 59 28.998 1.885 1.600 1 U 0.264E+08 0.000E+00 e 0 0 0 0 60 28.998 1.925 1.257 1 U 0.528E+07 0.000E+00 e 0 0 0 0 61 28.998 1.605 1.259 1 U 0.257E+08 0.000E+00 e 0 0 0 0 62 28.998 1.256 1.263 1 U 0.699E+08 0.000E+00 e 0 0 0 0 63 28.998 0.961 1.265 1 U 0.551E+07 0.000E+00 e 0 0 0 0 64 28.998 0.850 1.267 1 U 0.980E+07 0.000E+00 e 0 0 0 0 65 28.998 3.169 1.597 1 U 0.489E+07 0.000E+00 e 0 0 0 0 66 28.998 3.738 1.598 1 U 0.397E+07 0.000E+00 e 0 0 0 0 67 28.998 3.734 1.240 1 U 0.298E+07 0.000E+00 e 0 0 0 0 68 28.998 3.952 1.584 1 U 0.751E+07 0.000E+00 e 0 0 0 0 69 28.998 8.421 1.254 1 U 0.405E+07 0.000E+00 e 0 0 0 0 70 28.998 8.417 1.608 1 U 0.630E+07 0.000E+00 e 0 0 0 0 71 59.865 8.323 4.170 1 U 0.140E+08 0.000E+00 e 0 0 0 0 72 59.850 7.778 4.165 1 U 0.626E+07 0.000E+00 e 0 0 0 0 73 59.753 2.068 4.167 1 U 0.120E+08 0.000E+00 e 0 0 0 0 74 59.753 2.175 4.167 1 U 0.123E+08 0.000E+00 e 0 0 0 0 75 59.753 2.335 4.170 1 U 0.667E+07 0.000E+00 e 0 0 0 0 76 29.170 4.156 2.182 1 U 0.823E+07 0.000E+00 e 0 0 0 0 77 29.170 4.147 2.072 1 U 0.605E+07 0.000E+00 e 0 0 0 0 78 29.170 8.312 2.180 1 U 0.981E+07 0.000E+00 e 0 0 0 0 79 29.170 8.312 2.082 1 U 0.959E+07 0.000E+00 e 0 0 0 0 80 29.170 7.771 2.186 1 U 0.666E+07 0.000E+00 e 0 0 0 0 81 29.170 7.771 2.090 1 U 0.154E+08 0.000E+00 e 0 0 0 0 82 37.192 4.164 2.360 1 U 0.381E+07 0.000E+00 e 0 0 0 0 83 37.077 4.166 2.312 1 U 0.446E+07 0.000E+00 e 0 0 0 0 84 37.134 8.311 2.372 1 U 0.403E+07 0.000E+00 e 0 0 0 0 85 36.922 8.317 2.310 1 U 0.526E+07 0.000E+00 e 0 0 0 0 86 37.155 8.320 2.318 1 U 0.465E+07 0.000E+00 e 0 0 0 0 87 58.811 7.788 4.096 1 U 0.128E+08 0.000E+00 e 0 0 0 0 88 29.488 7.771 2.180 1 U 0.495E+07 0.000E+00 e 0 0 0 0 89 29.488 7.762 2.093 1 U 0.114E+08 0.000E+00 e 0 0 0 0 90 29.514 4.082 2.193 1 U 0.108E+08 0.000E+00 e 0 0 0 0 91 29.485 4.084 2.108 1 U 0.239E+08 0.000E+00 e 0 0 0 0 92 36.610 2.471 2.470 1 U 0.101E+09 0.000E+00 e 0 0 0 0 93 36.595 2.327 2.472 1 U 0.504E+08 0.000E+00 e 0 0 0 0 94 36.647 2.196 2.469 1 U 0.845E+07 0.000E+00 e 0 0 0 0 95 36.566 2.113 2.470 1 U 0.588E+07 0.000E+00 e 0 0 0 0 96 36.659 4.077 2.472 1 U 0.426E+07 0.000E+00 e 0 0 0 0 97 36.600 4.077 2.324 1 U 0.991E+07 0.000E+00 e 0 0 0 0 98 36.600 8.143 2.468 1 U 0.522E+07 0.000E+00 e 0 0 0 0 99 36.600 8.134 2.318 1 U 0.931E+07 0.000E+00 e 0 0 0 0 100 65.048 1.921 3.642 1 U 0.775E+07 0.000E+00 e 0 0 0 0 101 65.076 1.770 3.642 1 U 0.523E+07 0.000E+00 e 0 0 0 0 102 64.930 1.795 3.637 1 U 0.523E+07 0.000E+00 e 0 0 0 0 103 65.022 8.091 3.639 1 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121 29.269 1.767 1.076 1 U 0.100E+08 0.000E+00 e 0 0 0 0 122 29.245 1.070 1.072 1 U 0.163E+08 0.000E+00 e 0 0 0 0 123 29.237 0.821 1.071 1 U 0.178E+08 0.000E+00 e 0 0 0 0 124 29.287 0.813 1.762 1 U 0.210E+08 0.000E+00 e 0 0 0 0 125 29.287 1.063 1.772 1 U 0.163E+08 0.000E+00 e 0 0 0 0 126 29.287 3.636 1.764 1 U 0.454E+07 0.000E+00 e 0 0 0 0 127 29.261 3.641 1.081 1 U 0.332E+07 0.000E+00 e 0 0 0 0 128 29.287 1.917 1.080 1 U 0.370E+07 0.000E+00 e 0 0 0 0 129 60.785 1.591 3.708 1 U 0.309E+07 0.000E+00 e 0 0 0 0 130 60.789 0.902 3.710 1 U 0.503E+07 0.000E+00 e 0 0 0 0 131 60.611 2.194 3.705 1 U 0.118E+08 0.000E+00 e 0 0 0 0 132 60.644 1.423 3.708 1 U 0.554E+07 0.000E+00 e 0 0 0 0 133 60.621 0.792 3.703 1 U 0.128E+08 0.000E+00 e 0 0 0 0 134 60.618 2.122 3.700 1 U 0.865E+07 0.000E+00 e 0 0 0 0 135 60.618 0.897 3.705 1 U 0.376E+07 0.000E+00 e 0 0 0 0 136 60.587 8.330 3.704 1 U 0.813E+07 0.000E+00 e 0 0 0 0 137 29.198 0.781 2.087 1 U 0.328E+07 0.000E+00 e 0 0 0 0 138 29.058 0.796 2.209 1 U 0.438E+07 0.000E+00 e 0 0 0 0 139 29.218 3.706 2.203 1 U 0.363E+07 0.000E+00 e 0 0 0 0 140 29.163 3.699 2.096 1 U 0.399E+07 0.000E+00 e 0 0 0 0 141 29.136 8.323 2.199 1 U 0.105E+08 0.000E+00 e 0 0 0 0 142 29.136 8.317 2.101 1 U 0.925E+07 0.000E+00 e 0 0 0 0 143 29.136 7.779 2.199 1 U 0.493E+07 0.000E+00 e 0 0 0 0 144 29.136 7.768 2.069 1 U 0.685E+07 0.000E+00 e 0 0 0 0 145 36.196 3.706 2.204 1 U 0.464E+07 0.000E+00 e 0 0 0 0 146 36.094 3.714 2.153 1 U 0.434E+07 0.000E+00 e 0 0 0 0 147 36.260 3.714 2.149 1 U 0.365E+07 0.000E+00 e 0 0 0 0 148 36.260 8.334 2.219 1 U 0.383E+07 0.000E+00 e 0 0 0 0 149 36.260 0.786 2.200 1 U 0.496E+07 0.000E+00 e 0 0 0 0 150 36.260 0.897 2.204 1 U 0.354E+07 0.000E+00 e 0 0 0 0 151 36.260 0.786 2.136 1 U 0.315E+07 0.000E+00 e 0 0 0 0 152 59.952 1.906 3.911 1 U 0.157E+08 0.000E+00 e 0 0 0 0 153 59.952 1.668 3.907 1 U 0.771E+07 0.000E+00 e 0 0 0 0 154 59.952 1.407 3.901 1 U 0.471E+07 0.000E+00 e 0 0 0 0 155 59.952 8.572 3.905 1 U 0.474E+07 0.000E+00 e 0 0 0 0 156 59.952 7.779 3.914 1 U 0.101E+08 0.000E+00 e 0 0 0 0 157 32.881 7.774 1.910 1 U 0.104E+08 0.000E+00 e 0 0 0 0 158 32.881 7.779 1.879 1 U 0.105E+08 0.000E+00 e 0 0 0 0 159 32.881 1.407 1.918 1 U 0.396E+07 0.000E+00 e 0 0 0 0 160 32.881 1.407 1.882 1 U 0.330E+07 0.000E+00 e 0 0 0 0 161 32.881 3.914 1.905 1 U 0.955E+07 0.000E+00 e 0 0 0 0 162 32.881 3.908 1.873 1 U 0.950E+07 0.000E+00 e 0 0 0 0 163 25.345 3.881 1.671 1 U 0.456E+07 0.000E+00 e 0 0 0 0 164 25.372 3.891 1.422 1 U 0.633E+07 0.000E+00 e 0 0 0 0 165 25.300 1.916 1.422 1 U 0.108E+08 0.000E+00 e 0 0 0 0 166 25.300 1.920 1.668 1 U 0.201E+08 0.000E+00 e 0 0 0 0 167 25.300 7.778 1.659 1 U 0.661E+07 0.000E+00 e 0 0 0 0 168 25.300 7.774 1.431 1 U 0.326E+07 0.000E+00 e 0 0 0 0 169 29.600 2.931 1.701 1 U 0.251E+08 0.000E+00 e 0 0 0 0 170 29.600 2.931 1.666 1 U 0.247E+08 0.000E+00 e 0 0 0 0 171 59.278 8.106 3.994 1 U 0.876E+07 0.000E+00 e 0 0 0 0 172 59.278 7.275 3.992 1 U 0.377E+07 0.000E+00 e 0 0 0 0 173 59.278 1.354 3.995 1 U 0.455E+07 0.000E+00 e 0 0 0 0 174 59.278 1.606 3.992 1 U 0.654E+07 0.000E+00 e 0 0 0 0 175 59.278 1.682 3.991 1 U 0.532E+07 0.000E+00 e 0 0 0 0 176 59.278 1.857 3.989 1 U 0.956E+07 0.000E+00 e 0 0 0 0 177 59.278 1.929 3.994 1 U 0.160E+08 0.000E+00 e 0 0 0 0 178 32.838 8.111 1.930 1 U 0.128E+08 0.000E+00 e 0 0 0 0 179 32.838 8.106 1.854 1 U 0.740E+07 0.000E+00 e 0 0 0 0 180 32.838 3.978 1.831 1 U 0.695E+07 0.000E+00 e 0 0 0 0 181 32.838 3.983 1.933 1 U 0.470E+07 0.000E+00 e 0 0 0 0 182 29.589 3.885 1.703 1 U 0.391E+07 0.000E+00 e 0 0 0 0 183 29.589 1.445 1.708 1 U 0.265E+08 0.000E+00 e 0 0 0 0 184 29.589 1.412 1.675 1 U 0.274E+08 0.000E+00 e 0 0 0 0 185 29.589 1.923 1.701 1 U 0.193E+08 0.000E+00 e 0 0 0 0 186 29.589 1.923 1.668 1 U 0.177E+08 0.000E+00 e 0 0 0 0 187 25.308 3.999 1.598 1 U 0.445E+07 0.000E+00 e 0 0 0 0 188 25.308 3.961 1.347 1 U 0.358E+07 0.000E+00 e 0 0 0 0 189 25.308 1.852 1.594 1 U 0.106E+08 0.000E+00 e 0 0 0 0 190 25.308 1.945 1.594 1 U 0.121E+08 0.000E+00 e 0 0 0 0 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0.255E+08 0.000E+00 e 0 0 0 0 209 19.685 8.573 1.423 1 U 0.136E+08 0.000E+00 e 0 0 0 0 210 61.030 8.569 3.803 1 U 0.631E+07 0.000E+00 e 0 0 0 0 211 60.990 0.636 3.806 1 U 0.609E+07 0.000E+00 e 0 0 0 0 212 60.990 1.439 3.810 1 U 0.502E+07 0.000E+00 e 0 0 0 0 213 60.990 1.531 3.807 1 U 0.650E+07 0.000E+00 e 0 0 0 0 214 60.990 1.817 3.802 1 U 0.179E+08 0.000E+00 e 0 0 0 0 215 60.990 1.884 3.804 1 U 0.879E+07 0.000E+00 e 0 0 0 0 216 42.866 1.858 3.185 1 U 0.772E+07 0.000E+00 e 0 0 0 0 217 42.866 1.849 3.129 1 U 0.897E+07 0.000E+00 e 0 0 0 0 218 42.866 1.531 3.135 1 U 0.961E+07 0.000E+00 e 0 0 0 0 219 42.866 1.512 3.188 1 U 0.290E+07 0.000E+00 e 0 0 0 0 220 58.676 7.288 4.100 1 U 0.939E+07 0.000E+00 e 0 0 0 0 221 32.080 7.333 1.923 1 U 0.691E+07 0.000E+00 e 0 0 0 0 222 32.080 7.265 1.926 1 U 0.121E+08 0.000E+00 e 0 0 0 0 223 32.080 4.110 1.933 1 U 0.171E+08 0.000E+00 e 0 0 0 0 224 32.080 3.860 1.951 1 U 0.702E+07 0.000E+00 e 0 0 0 0 225 24.930 4.103 1.515 1 U 0.426E+07 0.000E+00 e 0 0 0 0 226 24.930 4.095 1.595 1 U 0.454E+07 0.000E+00 e 0 0 0 0 227 24.930 1.916 1.517 1 U 0.638E+07 0.000E+00 e 0 0 0 0 228 24.930 1.924 1.590 1 U 0.119E+08 0.000E+00 e 0 0 0 0 229 24.930 1.666 1.507 1 U 0.130E+08 0.000E+00 e 0 0 0 0 230 24.930 1.651 1.590 1 U 0.733E+08 0.000E+00 e 0 0 0 0 231 24.930 1.500 1.590 1 U 0.414E+08 0.000E+00 e 0 0 0 0 232 24.930 1.477 1.515 1 U 0.442E+08 0.000E+00 e 0 0 0 0 233 24.930 7.273 1.507 1 U 0.379E+07 0.000E+00 e 0 0 0 0 234 24.930 7.280 1.600 1 U 0.613E+07 0.000E+00 e 0 0 0 0 235 28.787 2.960 1.699 1 U 0.107E+08 0.000E+00 e 0 0 0 0 236 28.787 1.545 1.704 1 U 0.174E+08 0.000E+00 e 0 0 0 0 237 64.223 0.733 3.738 1 U 0.140E+08 0.000E+00 e 0 0 0 0 238 64.223 1.244 3.738 1 U 0.596E+07 0.000E+00 e 0 0 0 0 239 64.223 1.596 3.741 1 U 0.712E+07 0.000E+00 e 0 0 0 0 240 64.223 1.919 3.736 1 U 0.946E+07 0.000E+00 e 0 0 0 0 241 64.223 7.350 3.739 1 U 0.753E+07 0.000E+00 e 0 0 0 0 242 64.223 2.048 3.739 1 U 0.383E+07 0.000E+00 e 0 0 0 0 243 37.795 0.747 1.928 1 U 0.969E+07 0.000E+00 e 0 0 0 0 244 37.795 0.832 1.921 1 U 0.237E+08 0.000E+00 e 0 0 0 0 245 37.795 0.971 1.929 1 U 0.127E+08 0.000E+00 e 0 0 0 0 246 37.795 1.249 1.936 1 U 0.414E+07 0.000E+00 e 0 0 0 0 247 37.795 1.596 1.936 1 U 0.847E+07 0.000E+00 e 0 0 0 0 248 37.795 1.790 1.923 1 U 0.577E+07 0.000E+00 e 0 0 0 0 249 37.795 1.919 1.934 1 U 0.126E+09 0.000E+00 e 0 0 0 0 250 37.795 3.959 1.937 1 U 0.424E+07 0.000E+00 e 0 0 0 0 251 37.795 7.354 1.933 1 U 0.828E+07 0.000E+00 e 0 0 0 0 252 12.785 1.940 0.730 1 U 0.700E+07 0.000E+00 e 0 0 0 0 253 12.755 1.782 0.733 1 U 0.483E+07 0.000E+00 e 0 0 0 0 254 12.767 1.580 0.737 1 U 0.148E+08 0.000E+00 e 0 0 0 0 255 12.721 1.236 0.734 1 U 0.112E+08 0.000E+00 e 0 0 0 0 256 12.650 0.842 0.733 1 U 0.103E+08 0.000E+00 e 0 0 0 0 257 12.757 0.736 0.735 1 U 0.499E+09 0.000E+00 e 0 0 0 0 258 12.792 0.837 0.731 1 U 0.103E+08 0.000E+00 e 0 0 0 0 259 12.792 3.761 0.736 1 U 0.504E+07 0.000E+00 e 0 0 0 0 260 18.324 0.842 0.728 1 U 0.120E+08 0.000E+00 e 0 0 0 0 261 18.320 1.933 0.725 1 U 0.159E+08 0.000E+00 e 0 0 0 0 262 18.317 1.782 0.722 1 U 0.105E+08 0.000E+00 e 0 0 0 0 263 18.361 1.581 0.726 1 U 0.772E+07 0.000E+00 e 0 0 0 0 264 18.300 1.239 0.722 1 U 0.720E+07 0.000E+00 e 0 0 0 0 265 18.327 2.914 0.717 1 U 0.746E+07 0.000E+00 e 0 0 0 0 266 18.328 2.537 0.719 1 U 0.130E+08 0.000E+00 e 0 0 0 0 267 18.330 3.740 0.724 1 U 0.109E+08 0.000E+00 e 0 0 0 0 268 18.284 8.455 0.717 1 U 0.471E+07 0.000E+00 e 0 0 0 0 269 18.328 8.278 0.716 1 U 0.594E+07 0.000E+00 e 0 0 0 0 270 18.307 7.365 0.723 1 U 0.706E+07 0.000E+00 e 0 0 0 0 271 57.564 8.463 4.316 1 U 0.698E+07 0.000E+00 e 0 0 0 0 272 57.560 7.171 4.317 1 U 0.436E+07 0.000E+00 e 0 0 0 0 273 57.560 0.737 4.323 1 U 0.211E+08 0.000E+00 e 0 0 0 0 274 57.560 1.423 4.319 1 U 0.781E+07 0.000E+00 e 0 0 0 0 275 57.560 1.810 4.317 1 U 0.105E+08 0.000E+00 e 0 0 0 0 276 41.517 0.618 1.828 1 U 0.912E+07 0.000E+00 e 0 0 0 0 277 41.517 0.737 1.828 1 U 0.519E+07 0.000E+00 e 0 0 0 0 278 41.517 1.442 1.823 1 U 0.167E+08 0.000E+00 e 0 0 0 0 279 41.517 1.820 1.827 1 U 0.225E+08 0.000E+00 e 0 0 0 0 280 41.517 1.427 1.458 1 U 0.184E+08 0.000E+00 e 0 0 0 0 281 41.517 0.613 1.454 1 U 0.654E+07 0.000E+00 e 0 0 0 0 282 41.517 0.728 1.448 1 U 0.701E+07 0.000E+00 e 0 0 0 0 283 41.528 3.812 1.825 1 U 0.355E+07 0.000E+00 e 0 0 0 0 284 41.424 4.326 1.821 1 U 0.401E+07 0.000E+00 e 0 0 0 0 285 41.645 4.321 1.444 1 U 0.605E+07 0.000E+00 e 0 0 0 0 286 41.387 3.807 1.453 1 U 0.251E+07 0.000E+00 e 0 0 0 0 287 41.531 8.472 1.445 1 U 0.329E+07 0.000E+00 e 0 0 0 0 288 41.533 8.163 1.454 1 U 0.383E+07 0.000E+00 e 0 0 0 0 289 41.560 8.144 1.817 1 U 0.313E+07 0.000E+00 e 0 0 0 0 290 41.486 8.478 1.820 1 U 0.550E+07 0.000E+00 e 0 0 0 0 291 22.428 8.456 0.743 1 U 0.957E+07 0.000E+00 e 0 0 0 0 292 22.491 4.667 0.738 1 U 0.943E+07 0.000E+00 e 0 0 0 0 293 22.449 4.497 0.738 1 U 0.931E+07 0.000E+00 e 0 0 0 0 294 22.430 4.320 0.739 1 U 0.242E+08 0.000E+00 e 0 0 0 0 295 22.260 4.950 0.780 1 U 0.518E+07 0.000E+00 e 0 0 0 0 296 22.351 4.943 0.738 1 U 0.617E+07 0.000E+00 e 0 0 0 0 297 22.433 1.804 0.739 1 U 0.285E+08 0.000E+00 e 0 0 0 0 298 22.446 1.448 0.740 1 U 0.142E+08 0.000E+00 e 0 0 0 0 299 22.465 0.934 0.740 1 U 0.170E+08 0.000E+00 e 0 0 0 0 300 22.497 0.855 0.740 1 U 0.720E+07 0.000E+00 e 0 0 0 0 301 22.444 0.740 0.739 1 U 0.719E+09 0.000E+00 e 0 0 0 0 302 22.419 0.626 0.739 1 U 0.323E+08 0.000E+00 e 0 0 0 0 303 25.533 1.808 0.624 1 U 0.229E+08 0.000E+00 e 0 0 0 0 304 25.491 1.443 0.626 1 U 0.112E+08 0.000E+00 e 0 0 0 0 305 25.479 0.924 0.626 1 U 0.183E+08 0.000E+00 e 0 0 0 0 306 25.487 0.737 0.625 1 U 0.358E+08 0.000E+00 e 0 0 0 0 307 25.478 0.628 0.626 1 U 0.466E+09 0.000E+00 e 0 0 0 0 308 25.496 4.658 0.625 1 U 0.517E+07 0.000E+00 e 0 0 0 0 309 25.477 3.828 0.626 1 U 0.919E+07 0.000E+00 e 0 0 0 0 310 25.539 8.467 0.625 1 U 0.693E+07 0.000E+00 e 0 0 0 0 311 25.421 8.656 0.624 1 U 0.483E+07 0.000E+00 e 0 0 0 0 312 26.954 8.466 1.801 1 U 0.782E+07 0.000E+00 e 0 0 0 0 313 26.925 1.467 1.804 1 U 0.547E+07 0.000E+00 e 0 0 0 0 314 26.957 0.740 1.800 1 U 0.943E+07 0.000E+00 e 0 0 0 0 315 26.783 0.628 1.797 1 U 0.754E+07 0.000E+00 e 0 0 0 0 316 26.929 0.628 1.800 1 U 0.603E+07 0.000E+00 e 0 0 0 0 317 26.929 4.331 1.789 1 U 0.394E+07 0.000E+00 e 0 0 0 0 318 58.917 8.154 4.075 1 U 0.128E+08 0.000E+00 e 0 0 0 0 319 58.917 8.074 4.075 1 U 0.582E+07 0.000E+00 e 0 0 0 0 320 58.906 2.098 4.080 1 U 0.299E+08 0.000E+00 e 0 0 0 0 321 58.906 2.167 4.082 1 U 0.142E+08 0.000E+00 e 0 0 0 0 322 58.906 2.316 4.082 1 U 0.134E+08 0.000E+00 e 0 0 0 0 323 58.906 2.460 4.077 1 U 0.543E+07 0.000E+00 e 0 0 0 0 324 58.906 1.904 4.079 1 U 0.146E+08 0.000E+00 e 0 0 0 0 325 29.556 8.154 2.199 1 U 0.945E+07 0.000E+00 e 0 0 0 0 326 29.556 8.159 2.095 1 U 0.163E+08 0.000E+00 e 0 0 0 0 327 29.556 2.078 2.184 1 U 0.579E+08 0.000E+00 e 0 0 0 0 328 29.556 2.083 2.103 1 U 0.208E+09 0.000E+00 e 0 0 0 0 329 29.556 2.182 2.095 1 U 0.575E+08 0.000E+00 e 0 0 0 0 330 29.556 2.201 2.197 1 U 0.732E+08 0.000E+00 e 0 0 0 0 331 29.556 2.331 2.172 1 U 0.206E+08 0.000E+00 e 0 0 0 0 332 29.556 2.306 2.078 1 U 0.864E+08 0.000E+00 e 0 0 0 0 333 56.181 7.315 4.383 1 U 0.814E+07 0.000E+00 e 0 0 0 0 334 56.181 1.621 4.383 1 U 0.109E+08 0.000E+00 e 0 0 0 0 335 56.181 2.053 4.380 1 U 0.184E+08 0.000E+00 e 0 0 0 0 336 32.701 4.386 2.035 1 U 0.175E+08 0.000E+00 e 0 0 0 0 337 32.701 1.616 2.028 1 U 0.178E+08 0.000E+00 e 0 0 0 0 338 32.701 1.700 2.032 1 U 0.730E+07 0.000E+00 e 0 0 0 0 339 32.701 2.043 2.035 1 U 0.200E+09 0.000E+00 e 0 0 0 0 340 32.701 7.325 2.038 1 U 0.139E+08 0.000E+00 e 0 0 0 0 341 32.701 7.176 2.038 1 U 0.373E+07 0.000E+00 e 0 0 0 0 342 32.701 8.084 2.045 1 U 0.437E+07 0.000E+00 e 0 0 0 0 343 24.802 7.325 1.625 1 U 0.768E+07 0.000E+00 e 0 0 0 0 344 24.802 4.396 1.620 1 U 0.729E+07 0.000E+00 e 0 0 0 0 345 24.802 2.033 1.623 1 U 0.148E+08 0.000E+00 e 0 0 0 0 346 29.174 1.437 1.701 1 U 0.244E+08 0.000E+00 e 0 0 0 0 347 29.174 1.676 1.709 1 U 0.363E+09 0.000E+00 e 0 0 0 0 348 29.174 2.956 1.706 1 U 0.103E+08 0.000E+00 e 0 0 0 0 349 29.174 4.396 1.714 1 U 0.361E+07 0.000E+00 e 0 0 0 0 350 45.232 8.015 3.835 1 U 0.143E+08 0.000E+00 e 0 0 0 0 351 45.232 8.039 4.256 1 U 0.771E+07 0.000E+00 e 0 0 0 0 352 45.232 3.860 4.254 1 U 0.239E+08 0.000E+00 e 0 0 0 0 353 45.232 4.262 4.252 1 U 0.277E+08 0.000E+00 e 0 0 0 0 354 45.232 4.257 3.840 1 U 0.292E+08 0.000E+00 e 0 0 0 0 355 45.232 3.835 3.845 1 U 0.243E+08 0.000E+00 e 0 0 0 0 356 53.099 8.268 5.037 1 U 0.159E+08 0.000E+00 e 0 0 0 0 357 53.099 7.211 5.032 1 U 0.706E+07 0.000E+00 e 0 0 0 0 358 53.099 5.041 5.033 1 U 0.749E+08 0.000E+00 e 0 0 0 0 359 53.099 2.927 5.035 1 U 0.100E+08 0.000E+00 e 0 0 0 0 360 43.654 8.273 2.911 1 U 0.730E+07 0.000E+00 e 0 0 0 0 361 43.591 8.267 2.529 1 U 0.354E+07 0.000E+00 e 0 0 0 0 362 43.794 7.175 2.912 1 U 0.278E+07 0.000E+00 e 0 0 0 0 363 43.618 7.196 2.872 1 U 0.281E+07 0.000E+00 e 0 0 0 0 364 43.651 7.193 2.532 1 U 0.569E+07 0.000E+00 e 0 0 0 0 365 43.636 5.026 2.912 1 U 0.397E+07 0.000E+00 e 0 0 0 0 366 43.636 5.041 2.533 1 U 0.408E+07 0.000E+00 e 0 0 0 0 367 43.636 2.902 2.897 1 U 0.143E+08 0.000E+00 e 0 0 0 0 368 43.636 2.534 2.909 1 U 0.120E+08 0.000E+00 e 0 0 0 0 369 43.636 2.534 2.522 1 U 0.179E+08 0.000E+00 e 0 0 0 0 370 43.636 2.892 2.523 1 U 0.133E+08 0.000E+00 e 0 0 0 0 371 43.636 0.728 2.909 1 U 0.471E+07 0.000E+00 e 0 0 0 0 372 43.636 0.718 2.536 1 U 0.794E+07 0.000E+00 e 0 0 0 0 373 66.271 3.853 3.854 1 U 0.212E+08 0.000E+00 e 0 0 0 0 374 66.234 3.845 3.711 1 U 0.266E+08 0.000E+00 e 0 0 0 0 375 66.176 3.819 3.817 1 U 0.130E+08 0.000E+00 e 0 0 0 0 376 66.240 3.711 3.711 1 U 0.424E+08 0.000E+00 e 0 0 0 0 377 66.016 3.850 3.713 1 U 0.252E+08 0.000E+00 e 0 0 0 0 378 66.016 3.716 3.718 1 U 0.413E+08 0.000E+00 e 0 0 0 0 379 66.016 3.691 3.842 1 U 0.210E+08 0.000E+00 e 0 0 0 0 380 66.016 3.850 3.854 1 U 0.212E+08 0.000E+00 e 0 0 0 0 381 66.016 1.497 3.859 1 U 0.430E+07 0.000E+00 e 0 0 0 0 382 66.016 1.507 3.715 1 U 0.502E+07 0.000E+00 e 0 0 0 0 383 66.016 0.728 3.855 1 U 0.491E+07 0.000E+00 e 0 0 0 0 384 66.016 4.967 3.854 1 U 0.955E+07 0.000E+00 e 0 0 0 0 385 66.016 4.962 3.715 1 U 0.100E+08 0.000E+00 e 0 0 0 0 386 66.016 8.258 3.854 1 U 0.221E+07 0.000E+00 e 0 0 0 0 387 66.016 8.253 3.713 1 U 0.413E+07 0.000E+00 e 0 0 0 0 388 66.016 8.372 3.703 1 U 0.462E+07 0.000E+00 e 0 0 0 0 389 66.016 8.372 3.852 1 U 0.475E+07 0.000E+00 e 0 0 0 0 390 58.777 8.258 4.696 1 U 0.116E+08 0.000E+00 e 0 0 0 0 391 41.843 1.781 1.778 1 U 0.357E+08 0.000E+00 e 0 0 0 0 392 41.850 0.846 1.776 1 U 0.178E+08 0.000E+00 e 0 0 0 0 393 41.797 0.729 1.782 1 U 0.853E+07 0.000E+00 e 0 0 0 0 394 41.824 1.522 1.775 1 U 0.561E+07 0.000E+00 e 0 0 0 0 395 41.824 4.689 1.774 1 U 0.415E+07 0.000E+00 e 0 0 0 0 396 41.824 8.278 1.777 1 U 0.336E+07 0.000E+00 e 0 0 0 0 397 28.355 1.780 1.037 1 U 0.359E+07 0.000E+00 e 0 0 0 0 398 28.355 1.522 1.037 1 U 0.141E+08 0.000E+00 e 0 0 0 0 399 28.355 1.055 1.034 1 U 0.139E+08 0.000E+00 e 0 0 0 0 400 28.355 0.852 1.031 1 U 0.203E+08 0.000E+00 e 0 0 0 0 401 28.355 0.733 1.534 1 U 0.282E+07 0.000E+00 e 0 0 0 0 402 28.355 0.733 1.039 1 U 0.270E+07 0.000E+00 e 0 0 0 0 403 28.355 1.040 1.530 1 U 0.141E+08 0.000E+00 e 0 0 0 0 404 28.355 1.512 1.539 1 U 0.315E+08 0.000E+00 e 0 0 0 0 405 28.355 1.775 1.516 1 U 0.612E+07 0.000E+00 e 0 0 0 0 406 28.355 8.273 1.524 1 U 0.461E+07 0.000E+00 e 0 0 0 0 407 28.355 4.684 1.527 1 U 0.452E+07 0.000E+00 e 0 0 0 0 408 28.355 4.694 1.031 1 U 0.237E+07 0.000E+00 e 0 0 0 0 409 15.601 3.955 0.848 1 U 0.943E+07 0.000E+00 e 0 0 0 0 410 15.554 2.464 0.847 1 U 0.143E+08 0.000E+00 e 0 0 0 0 411 15.570 1.778 0.845 1 U 0.207E+08 0.000E+00 e 0 0 0 0 412 15.612 1.525 0.849 1 U 0.147E+08 0.000E+00 e 0 0 0 0 413 15.597 1.422 0.846 1 U 0.148E+08 0.000E+00 e 0 0 0 0 414 15.616 1.030 0.848 1 U 0.865E+07 0.000E+00 e 0 0 0 0 415 15.533 0.933 0.843 1 U 0.164E+08 0.000E+00 e 0 0 0 0 416 15.597 0.847 0.847 1 U 0.527E+09 0.000E+00 e 0 0 0 0 417 15.558 0.728 0.848 1 U 0.263E+08 0.000E+00 e 0 0 0 0 418 14.330 1.516 0.835 1 U 0.222E+08 0.000E+00 e 0 0 0 0 419 14.337 1.429 0.836 1 U 0.106E+08 0.000E+00 e 0 0 0 0 420 14.342 0.728 0.834 1 U 0.229E+08 0.000E+00 e 0 0 0 0 421 14.271 1.770 0.832 1 U 0.126E+08 0.000E+00 e 0 0 0 0 422 14.271 1.025 0.837 1 U 0.268E+08 0.000E+00 e 0 0 0 0 423 14.376 3.961 0.841 1 U 0.799E+07 0.000E+00 e 0 0 0 0 424 14.271 0.842 0.840 1 U 0.457E+09 0.000E+00 e 0 0 0 0 425 54.908 1.844 5.100 1 U 0.116E+08 0.000E+00 e 0 0 0 0 426 54.908 4.163 5.111 1 U 0.796E+07 0.000E+00 e 0 0 0 0 427 54.908 5.091 5.100 1 U 0.249E+08 0.000E+00 e 0 0 0 0 428 54.908 8.953 5.103 1 U 0.111E+08 0.000E+00 e 0 0 0 0 429 54.908 9.027 5.103 1 U 0.391E+07 0.000E+00 e 0 0 0 0 430 54.908 8.283 5.091 1 U 0.416E+07 0.000E+00 e 0 0 0 0 431 30.733 8.268 1.850 1 U 0.827E+07 0.000E+00 e 0 0 0 0 432 30.733 5.106 1.850 1 U 0.420E+07 0.000E+00 e 0 0 0 0 433 36.400 8.288 2.004 1 U 0.258E+07 0.000E+00 e 0 0 0 0 434 36.400 1.835 1.767 1 U 0.129E+08 0.000E+00 e 0 0 0 0 435 36.400 1.750 1.774 1 U 0.360E+08 0.000E+00 e 0 0 0 0 436 36.400 2.003 1.764 1 U 0.123E+08 0.000E+00 e 0 0 0 0 437 60.680 1.506 4.236 1 U 0.460E+07 0.000E+00 e 0 0 0 0 438 60.619 0.965 4.254 1 U 0.489E+07 0.000E+00 e 0 0 0 0 439 60.622 0.856 4.248 1 U 0.967E+07 0.000E+00 e 0 0 0 0 440 60.498 0.715 4.250 1 U 0.359E+07 0.000E+00 e 0 0 0 0 441 60.639 0.708 4.251 1 U 0.359E+07 0.000E+00 e 0 0 0 0 442 60.639 9.196 4.247 1 U 0.736E+07 0.000E+00 e 0 0 0 0 443 41.210 8.962 1.719 1 U 0.412E+07 0.000E+00 e 0 0 0 0 444 41.063 8.968 1.724 1 U 0.409E+07 0.000E+00 e 0 0 0 0 445 41.063 0.713 1.731 1 U 0.946E+07 0.000E+00 e 0 0 0 0 446 41.063 0.852 1.724 1 U 0.115E+08 0.000E+00 e 0 0 0 0 447 41.063 0.916 1.721 1 U 0.526E+07 0.000E+00 e 0 0 0 0 448 41.063 1.020 1.731 1 U 0.443E+07 0.000E+00 e 0 0 0 0 449 41.063 1.492 1.724 1 U 0.505E+07 0.000E+00 e 0 0 0 0 450 41.063 1.705 1.722 1 U 0.238E+08 0.000E+00 e 0 0 0 0 451 26.800 0.703 1.506 1 U 0.115E+08 0.000E+00 e 0 0 0 0 452 26.800 0.852 1.507 1 U 0.793E+07 0.000E+00 e 0 0 0 0 453 26.800 0.956 1.509 1 U 0.142E+08 0.000E+00 e 0 0 0 0 454 26.800 1.730 1.511 1 U 0.464E+07 0.000E+00 e 0 0 0 0 455 26.800 0.703 0.960 1 U 0.137E+08 0.000E+00 e 0 0 0 0 456 26.800 0.857 0.958 1 U 0.105E+08 0.000E+00 e 0 0 0 0 457 26.800 0.966 0.958 1 U 0.195E+08 0.000E+00 e 0 0 0 0 458 26.800 1.512 0.966 1 U 0.117E+08 0.000E+00 e 0 0 0 0 459 26.800 1.730 0.951 1 U 0.270E+07 0.000E+00 e 0 0 0 0 460 13.737 0.817 0.708 1 U 0.478E+08 0.000E+00 e 0 0 0 0 461 13.737 0.936 0.715 1 U 0.473E+08 0.000E+00 e 0 0 0 0 462 13.737 1.015 0.716 1 U 0.168E+08 0.000E+00 e 0 0 0 0 463 13.737 1.418 0.715 1 U 0.214E+08 0.000E+00 e 0 0 0 0 464 13.737 1.522 0.715 1 U 0.204E+08 0.000E+00 e 0 0 0 0 465 13.737 1.730 0.713 1 U 0.145E+08 0.000E+00 e 0 0 0 0 466 13.769 4.240 0.714 1 U 0.515E+07 0.000E+00 e 0 0 0 0 467 13.625 3.949 0.712 1 U 0.549E+07 0.000E+00 e 0 0 0 0 468 17.351 1.015 0.862 1 U 0.163E+08 0.000E+00 e 0 0 0 0 469 17.351 1.502 0.862 1 U 0.180E+08 0.000E+00 e 0 0 0 0 470 17.351 1.725 0.855 1 U 0.190E+08 0.000E+00 e 0 0 0 0 471 17.351 4.232 0.864 1 U 0.806E+07 0.000E+00 e 0 0 0 0 472 52.864 1.502 3.961 1 U 0.149E+08 0.000E+00 e 0 0 0 0 473 52.864 3.949 3.963 1 U 0.378E+08 0.000E+00 e 0 0 0 0 474 52.862 9.195 3.959 1 U 0.896E+07 0.000E+00 e 0 0 0 0 475 52.775 8.571 3.954 1 U 0.488E+07 0.000E+00 e 0 0 0 0 476 52.604 8.643 3.946 1 U 0.287E+07 0.000E+00 e 0 0 0 0 477 17.533 9.171 1.494 1 U 0.808E+07 0.000E+00 e 0 0 0 0 478 17.512 3.961 1.493 1 U 0.224E+08 0.000E+00 e 0 0 0 0 479 17.515 1.492 1.492 1 U 0.484E+09 0.000E+00 e 0 0 0 0 480 17.508 1.010 1.491 1 U 0.128E+08 0.000E+00 e 0 0 0 0 481 17.518 0.862 1.492 1 U 0.157E+08 0.000E+00 e 0 0 0 0 482 17.533 0.479 1.494 1 U 0.465E+07 0.000E+00 e 0 0 0 0 483 45.089 8.566 3.453 1 U 0.639E+07 0.000E+00 e 0 0 0 0 484 45.089 8.571 3.902 1 U 0.539E+07 0.000E+00 e 0 0 0 0 485 45.089 3.463 3.898 1 U 0.191E+08 0.000E+00 e 0 0 0 0 486 45.089 3.895 3.902 1 U 0.360E+08 0.000E+00 e 0 0 0 0 487 45.089 3.919 3.461 1 U 0.171E+08 0.000E+00 e 0 0 0 0 488 45.089 3.453 3.463 1 U 0.179E+08 0.000E+00 e 0 0 0 0 489 40.665 2.837 2.982 1 U 0.183E+08 0.000E+00 e 0 0 0 0 490 40.665 2.981 2.982 1 U 0.190E+08 0.000E+00 e 0 0 0 0 491 40.665 2.981 2.838 1 U 0.186E+08 0.000E+00 e 0 0 0 0 492 40.665 2.837 2.843 1 U 0.174E+08 0.000E+00 e 0 0 0 0 493 40.700 4.556 2.969 1 U 0.533E+07 0.000E+00 e 0 0 0 0 494 40.768 4.553 2.837 1 U 0.474E+07 0.000E+00 e 0 0 0 0 495 40.665 8.248 2.983 1 U 0.386E+07 0.000E+00 e 0 0 0 0 496 40.665 8.248 2.836 1 U 0.557E+07 0.000E+00 e 0 0 0 0 497 40.665 8.521 2.980 1 U 0.299E+07 0.000E+00 e 0 0 0 0 498 40.665 8.501 2.833 1 U 0.201E+07 0.000E+00 e 0 0 0 0 499 56.873 1.820 4.151 1 U 0.109E+08 0.000E+00 e 0 0 0 0 500 56.983 1.905 4.149 1 U 0.471E+07 0.000E+00 e 0 0 0 0 501 56.873 2.008 4.154 1 U 0.566E+07 0.000E+00 e 0 0 0 0 502 56.873 5.091 4.154 1 U 0.729E+07 0.000E+00 e 0 0 0 0 503 56.873 8.536 4.165 1 U 0.369E+07 0.000E+00 e 0 0 0 0 504 56.873 9.007 4.159 1 U 0.142E+08 0.000E+00 e 0 0 0 0 505 29.765 1.820 1.836 1 U 0.104E+09 0.000E+00 e 0 0 0 0 506 29.765 1.924 1.836 1 U 0.253E+08 0.000E+00 e 0 0 0 0 507 29.765 2.008 1.831 1 U 0.155E+08 0.000E+00 e 0 0 0 0 508 29.765 4.163 1.826 1 U 0.712E+07 0.000E+00 e 0 0 0 0 509 29.765 8.531 1.824 1 U 0.140E+08 0.000E+00 e 0 0 0 0 510 36.490 4.148 1.922 1 U 0.224E+07 0.000E+00 e 0 0 0 0 511 36.490 4.148 2.009 1 U 0.388E+07 0.000E+00 e 0 0 0 0 512 62.326 0.946 4.084 1 U 0.109E+08 0.000E+00 e 0 0 0 0 513 62.205 4.083 4.083 1 U 0.305E+08 0.000E+00 e 0 0 0 0 514 62.187 3.099 4.074 1 U 0.475E+07 0.000E+00 e 0 0 0 0 515 62.266 2.885 4.082 1 U 0.750E+07 0.000E+00 e 0 0 0 0 516 62.286 9.684 4.080 1 U 0.131E+08 0.000E+00 e 0 0 0 0 517 21.972 3.122 0.932 1 U 0.108E+08 0.000E+00 e 0 0 0 0 518 21.976 2.879 0.936 1 U 0.153E+08 0.000E+00 e 0 0 0 0 519 21.933 2.459 0.936 1 U 0.325E+08 0.000E+00 e 0 0 0 0 520 21.955 1.818 0.938 1 U 0.950E+07 0.000E+00 e 0 0 0 0 521 21.868 1.721 0.942 1 U 0.700E+07 0.000E+00 e 0 0 0 0 522 22.107 1.640 0.938 1 U 0.428E+07 0.000E+00 e 0 0 0 0 523 21.948 1.518 0.938 1 U 0.655E+07 0.000E+00 e 0 0 0 0 524 21.931 1.428 0.936 1 U 0.909E+07 0.000E+00 e 0 0 0 0 525 22.031 1.253 0.933 1 U 0.112E+08 0.000E+00 e 0 0 0 0 526 22.033 1.720 0.941 1 U 0.700E+07 0.000E+00 e 0 0 0 0 527 22.033 1.030 0.939 1 U 0.221E+08 0.000E+00 e 0 0 0 0 528 22.033 0.708 0.941 1 U 0.245E+08 0.000E+00 e 0 0 0 0 529 21.947 4.083 0.935 1 U 0.232E+08 0.000E+00 e 0 0 0 0 530 21.988 3.966 0.934 1 U 0.185E+08 0.000E+00 e 0 0 0 0 531 22.009 7.971 0.932 1 U 0.125E+08 0.000E+00 e 0 0 0 0 532 21.970 7.756 0.933 1 U 0.144E+08 0.000E+00 e 0 0 0 0 533 55.796 9.682 4.495 1 U 0.481E+07 0.000E+00 e 0 0 0 0 534 55.802 7.751 4.498 1 U 0.352E+07 0.000E+00 e 0 0 0 0 535 55.802 4.092 4.494 1 U 0.311E+07 0.000E+00 e 0 0 0 0 536 55.802 3.710 4.499 1 U 0.439E+07 0.000E+00 e 0 0 0 0 537 55.802 2.295 4.486 1 U 0.405E+07 0.000E+00 e 0 0 0 0 538 55.874 1.888 4.495 1 U 0.104E+08 0.000E+00 e 0 0 0 0 539 55.802 0.743 4.495 1 U 0.612E+07 0.000E+00 e 0 0 0 0 540 55.802 1.487 4.499 1 U 0.779E+07 0.000E+00 e 0 0 0 0 541 32.116 1.516 1.729 1 U 0.158E+08 0.000E+00 e 0 0 0 0 542 32.121 3.131 1.731 1 U 0.468E+07 0.000E+00 e 0 0 0 0 543 32.093 1.886 1.730 1 U 0.205E+08 0.000E+00 e 0 0 0 0 544 32.108 1.731 1.731 1 U 0.229E+08 0.000E+00 e 0 0 0 0 545 32.081 2.237 1.869 1 U 0.258E+08 0.000E+00 e 0 0 0 0 546 32.081 1.984 1.863 1 U 0.107E+08 0.000E+00 e 0 0 0 0 547 32.081 1.882 1.867 1 U 0.105E+09 0.000E+00 e 0 0 0 0 548 32.081 1.721 1.874 1 U 0.222E+08 0.000E+00 e 0 0 0 0 549 32.081 1.527 1.877 1 U 0.126E+08 0.000E+00 e 0 0 0 0 550 32.115 3.130 1.882 1 U 0.636E+07 0.000E+00 e 0 0 0 0 551 32.081 4.504 1.885 1 U 0.675E+07 0.000E+00 e 0 0 0 0 552 32.081 4.504 1.736 1 U 0.465E+07 0.000E+00 e 0 0 0 0 553 32.133 9.689 1.731 1 U 0.465E+07 0.000E+00 e 0 0 0 0 554 32.081 9.685 1.880 1 U 0.448E+07 0.000E+00 e 0 0 0 0 555 27.800 9.671 1.524 1 U 0.696E+07 0.000E+00 e 0 0 0 0 556 27.800 8.270 1.538 1 U 0.410E+07 0.000E+00 e 0 0 0 0 557 27.800 4.504 1.511 1 U 0.878E+07 0.000E+00 e 0 0 0 0 558 27.836 3.138 1.511 1 U 0.171E+08 0.000E+00 e 0 0 0 0 559 27.800 1.517 1.520 1 U 0.125E+09 0.000E+00 e 0 0 0 0 560 27.800 1.736 1.516 1 U 0.174E+08 0.000E+00 e 0 0 0 0 561 27.800 1.887 1.516 1 U 0.160E+08 0.000E+00 e 0 0 0 0 562 28.370 0.842 1.523 1 U 0.150E+08 0.000E+00 e 0 0 0 0 563 27.800 1.030 1.514 1 U 0.530E+07 0.000E+00 e 0 0 0 0 564 27.800 0.836 1.535 1 U 0.403E+07 0.000E+00 e 0 0 0 0 565 43.274 1.734 3.134 1 U 0.124E+08 0.000E+00 e 0 0 0 0 566 43.274 1.878 3.144 1 U 0.278E+08 0.000E+00 e 0 0 0 0 567 43.274 3.137 3.138 1 U 0.677E+09 0.000E+00 e 0 0 0 0 568 43.274 4.503 3.130 1 U 0.550E+07 0.000E+00 e 0 0 0 0 569 43.274 4.084 3.138 1 U 0.396E+07 0.000E+00 e 0 0 0 0 570 52.760 4.659 4.673 1 U 0.541E+08 0.000E+00 e 0 0 0 0 571 52.760 3.116 4.673 1 U 0.125E+08 0.000E+00 e 0 0 0 0 572 52.760 2.854 4.668 1 U 0.968E+07 0.000E+00 e 0 0 0 0 573 52.760 7.727 4.663 1 U 0.938E+07 0.000E+00 e 0 0 0 0 574 42.352 4.664 3.112 1 U 0.933E+07 0.000E+00 e 0 0 0 0 575 42.303 4.666 2.851 1 U 0.112E+08 0.000E+00 e 0 0 0 0 576 42.123 4.427 2.884 1 U 0.466E+07 0.000E+00 e 0 0 0 0 577 42.220 4.420 3.108 1 U 0.418E+07 0.000E+00 e 0 0 0 0 578 42.228 4.080 3.108 1 U 0.535E+07 0.000E+00 e 0 0 0 0 579 42.222 4.079 2.887 1 U 0.499E+07 0.000E+00 e 0 0 0 0 580 42.253 2.863 3.109 1 U 0.293E+08 0.000E+00 e 0 0 0 0 581 42.320 3.120 3.103 1 U 0.295E+08 0.000E+00 e 0 0 0 0 582 42.276 3.108 2.859 1 U 0.304E+08 0.000E+00 e 0 0 0 0 583 42.273 0.925 3.106 1 U 0.620E+07 0.000E+00 e 0 0 0 0 584 42.246 0.934 2.873 1 U 0.855E+07 0.000E+00 e 0 0 0 0 585 42.320 2.102 3.114 1 U 0.318E+07 0.000E+00 e 0 0 0 0 586 42.320 2.081 2.855 1 U 0.228E+07 0.000E+00 e 0 0 0 0 587 29.367 3.873 2.082 1 U 0.745E+07 0.000E+00 e 0 0 0 0 588 36.600 3.864 2.296 1 U 0.793E+07 0.000E+00 e 0 0 0 0 589 36.600 3.095 2.294 1 U 0.218E+07 0.000E+00 e 0 0 0 0 590 36.600 2.901 2.300 1 U 0.281E+07 0.000E+00 e 0 0 0 0 591 36.600 8.662 2.289 1 U 0.837E+07 0.000E+00 e 0 0 0 0 592 36.600 7.791 2.293 1 U 0.492E+07 0.000E+00 e 0 0 0 0 593 57.088 8.799 4.422 1 U 0.727E+07 0.000E+00 e 0 0 0 0 594 57.145 8.193 4.422 1 U 0.367E+07 0.000E+00 e 0 0 0 0 595 56.487 8.545 4.390 1 U 0.314E+07 0.000E+00 e 0 0 0 0 596 57.137 7.647 4.427 1 U 0.367E+07 0.000E+00 e 0 0 0 0 597 57.095 3.104 4.425 1 U 0.636E+07 0.000E+00 e 0 0 0 0 598 57.141 2.879 4.424 1 U 0.950E+07 0.000E+00 e 0 0 0 0 599 57.083 1.664 4.419 1 U 0.426E+07 0.000E+00 e 0 0 0 0 600 56.825 1.959 4.417 1 U 0.830E+07 0.000E+00 e 0 0 0 0 601 42.264 7.753 3.106 1 U 0.528E+07 0.000E+00 e 0 0 0 0 602 42.264 7.761 2.878 1 U 0.474E+07 0.000E+00 e 0 0 0 0 603 42.264 8.666 2.861 1 U 0.541E+07 0.000E+00 e 0 0 0 0 604 42.264 8.636 3.114 1 U 0.503E+07 0.000E+00 e 0 0 0 0 605 42.264 8.788 3.089 1 U 0.357E+07 0.000E+00 e 0 0 0 0 606 42.264 8.801 2.869 1 U 0.410E+07 0.000E+00 e 0 0 0 0 607 41.216 8.167 2.117 1 U 0.329E+07 0.000E+00 e 0 0 0 0 608 41.241 7.975 2.133 1 U 0.533E+07 0.000E+00 e 0 0 0 0 609 41.184 8.150 1.261 1 U 0.297E+07 0.000E+00 e 0 0 0 0 610 41.125 7.971 1.251 1 U 0.605E+07 0.000E+00 e 0 0 0 0 611 41.247 3.972 2.129 1 U 0.348E+07 0.000E+00 e 0 0 0 0 612 41.162 3.862 2.125 1 U 0.653E+07 0.000E+00 e 0 0 0 0 613 41.144 3.978 1.249 1 U 0.403E+07 0.000E+00 e 0 0 0 0 614 41.156 3.861 1.252 1 U 0.501E+07 0.000E+00 e 0 0 0 0 615 41.324 1.598 2.147 1 U 0.364E+07 0.000E+00 e 0 0 0 0 616 41.196 2.127 2.126 1 U 0.115E+08 0.000E+00 e 0 0 0 0 617 41.196 1.249 2.127 1 U 0.971E+07 0.000E+00 e 0 0 0 0 618 41.162 0.908 2.126 1 U 0.872E+07 0.000E+00 e 0 0 0 0 619 41.182 0.786 2.136 1 U 0.464E+07 0.000E+00 e 0 0 0 0 620 41.212 2.130 1.254 1 U 0.974E+07 0.000E+00 e 0 0 0 0 621 41.201 1.254 1.255 1 U 0.109E+08 0.000E+00 e 0 0 0 0 622 41.175 0.916 1.256 1 U 0.900E+07 0.000E+00 e 0 0 0 0 623 41.144 0.791 1.253 1 U 0.697E+07 0.000E+00 e 0 0 0 0 624 41.132 1.587 1.283 1 U 0.318E+07 0.000E+00 e 0 0 0 0 625 23.696 1.845 0.779 1 U 0.340E+07 0.000E+00 e 0 0 0 0 626 23.272 2.140 0.780 1 U 0.945E+07 0.000E+00 e 0 0 0 0 627 23.312 2.013 0.782 1 U 0.802E+07 0.000E+00 e 0 0 0 0 628 23.271 1.426 0.782 1 U 0.208E+08 0.000E+00 e 0 0 0 0 629 23.364 1.045 0.781 1 U 0.511E+07 0.000E+00 e 0 0 0 0 630 23.260 0.915 0.784 1 U 0.354E+08 0.000E+00 e 0 0 0 0 631 23.209 1.253 0.784 1 U 0.579E+07 0.000E+00 e 0 0 0 0 632 23.296 3.965 0.785 1 U 0.222E+08 0.000E+00 e 0 0 0 0 633 23.390 3.691 0.781 1 U 0.573E+07 0.000E+00 e 0 0 0 0 634 26.301 1.455 0.904 1 U 0.106E+08 0.000E+00 e 0 0 0 0 635 26.301 2.136 0.912 1 U 0.173E+08 0.000E+00 e 0 0 0 0 636 26.301 0.813 0.912 1 U 0.393E+08 0.000E+00 e 0 0 0 0 637 26.301 0.939 0.915 1 U 0.354E+09 0.000E+00 e 0 0 0 0 638 26.301 1.582 0.907 1 U 0.875E+07 0.000E+00 e 0 0 0 0 639 26.301 4.105 0.919 1 U 0.729E+07 0.000E+00 e 0 0 0 0 640 57.580 1.261 3.969 1 U 0.679E+07 0.000E+00 e 0 0 0 0 641 57.625 0.931 3.966 1 U 0.130E+08 0.000E+00 e 0 0 0 0 642 57.583 0.784 3.963 1 U 0.144E+08 0.000E+00 e 0 0 0 0 643 57.555 1.043 3.962 1 U 0.617E+07 0.000E+00 e 0 0 0 0 644 57.605 2.114 3.965 1 U 0.309E+07 0.000E+00 e 0 0 0 0 645 57.605 7.981 3.972 1 U 0.573E+07 0.000E+00 e 0 0 0 0 646 57.605 8.188 3.966 1 U 0.562E+07 0.000E+00 e 0 0 0 0 647 60.135 0.779 3.861 1 U 0.669E+07 0.000E+00 e 0 0 0 0 648 60.135 1.417 3.871 1 U 0.689E+07 0.000E+00 e 0 0 0 0 649 60.135 1.650 3.867 1 U 0.459E+07 0.000E+00 e 0 0 0 0 650 60.135 1.950 3.868 1 U 0.206E+08 0.000E+00 e 0 0 0 0 651 60.135 8.175 3.875 1 U 0.107E+08 0.000E+00 e 0 0 0 0 652 60.135 7.626 3.868 1 U 0.374E+07 0.000E+00 e 0 0 0 0 653 32.506 7.622 1.845 1 U 0.617E+07 0.000E+00 e 0 0 0 0 654 32.506 7.618 1.941 1 U 0.137E+08 0.000E+00 e 0 0 0 0 655 32.479 2.933 1.941 1 U 0.366E+07 0.000E+00 e 0 0 0 0 656 32.422 8.159 1.944 1 U 0.209E+08 0.000E+00 e 0 0 0 0 657 29.600 4.088 1.679 1 U 0.778E+07 0.000E+00 e 0 0 0 0 658 59.454 1.316 4.067 1 U 0.497E+07 0.000E+00 e 0 0 0 0 659 59.454 1.603 4.067 1 U 0.559E+07 0.000E+00 e 0 0 0 0 660 59.454 1.848 4.060 1 U 0.101E+08 0.000E+00 e 0 0 0 0 661 59.454 1.945 4.064 1 U 0.165E+08 0.000E+00 e 0 0 0 0 662 59.454 2.343 4.063 1 U 0.114E+08 0.000E+00 e 0 0 0 0 663 59.454 7.626 4.071 1 U 0.846E+07 0.000E+00 e 0 0 0 0 664 32.518 4.084 1.853 1 U 0.491E+07 0.000E+00 e 0 0 0 0 665 29.610 1.341 1.670 1 U 0.171E+08 0.000E+00 e 0 0 0 0 666 29.610 1.878 1.670 1 U 0.151E+08 0.000E+00 e 0 0 0 0 667 29.610 1.544 1.828 1 U 0.118E+08 0.000E+00 e 0 0 0 0 668 29.617 1.844 1.536 1 U 0.146E+08 0.000E+00 e 0 0 0 0 669 29.617 1.535 1.542 1 U 0.185E+08 0.000E+00 e 0 0 0 0 670 61.497 3.583 4.106 1 U 0.617E+07 0.000E+00 e 0 0 0 0 671 61.536 1.827 4.105 1 U 0.782E+07 0.000E+00 e 0 0 0 0 672 61.581 1.044 4.099 1 U 0.570E+07 0.000E+00 e 0 0 0 0 673 61.497 0.484 4.104 1 U 0.106E+08 0.000E+00 e 0 0 0 0 674 61.469 3.264 4.105 1 U 0.537E+07 0.000E+00 e 0 0 0 0 675 61.530 4.105 4.103 1 U 0.508E+08 0.000E+00 e 0 0 0 0 676 61.617 7.921 4.103 1 U 0.273E+07 0.000E+00 e 0 0 0 0 677 61.455 8.198 4.108 1 U 0.628E+07 0.000E+00 e 0 0 0 0 678 37.113 1.222 1.821 1 U 0.263E+07 0.000E+00 e 0 0 0 0 679 36.920 1.820 1.818 1 U 0.498E+08 0.000E+00 e 0 0 0 0 680 36.897 1.401 1.822 1 U 0.495E+07 0.000E+00 e 0 0 0 0 681 36.933 1.045 1.821 1 U 0.104E+08 0.000E+00 e 0 0 0 0 682 36.877 0.942 1.811 1 U 0.361E+07 0.000E+00 e 0 0 0 0 683 36.938 0.485 1.822 1 U 0.542E+07 0.000E+00 e 0 0 0 0 684 36.624 1.993 1.837 1 U 0.438E+07 0.000E+00 e 0 0 0 0 685 36.946 4.109 1.814 1 U 0.679E+07 0.000E+00 e 0 0 0 0 686 36.821 3.959 1.819 1 U 0.342E+07 0.000E+00 e 0 0 0 0 687 36.872 8.568 1.810 1 U 0.345E+07 0.000E+00 e 0 0 0 0 688 36.894 8.200 1.817 1 U 0.109E+08 0.000E+00 e 0 0 0 0 689 12.656 1.820 0.482 1 U 0.910E+07 0.000E+00 e 0 0 0 0 690 12.649 1.482 0.485 1 U 0.793E+07 0.000E+00 e 0 0 0 0 691 12.651 1.400 0.484 1 U 0.125E+08 0.000E+00 e 0 0 0 0 692 12.655 1.199 0.484 1 U 0.997E+07 0.000E+00 e 0 0 0 0 693 12.649 1.041 0.485 1 U 0.964E+07 0.000E+00 e 0 0 0 0 694 12.658 0.935 0.483 1 U 0.978E+07 0.000E+00 e 0 0 0 0 695 12.598 0.858 0.484 1 U 0.342E+07 0.000E+00 e 0 0 0 0 696 12.656 0.486 0.485 1 U 0.586E+09 0.000E+00 e 0 0 0 0 697 12.604 3.590 0.481 1 U 0.459E+07 0.000E+00 e 0 0 0 0 698 12.667 2.979 0.481 1 U 0.521E+07 0.000E+00 e 0 0 0 0 699 12.682 2.849 0.482 1 U 0.464E+07 0.000E+00 e 0 0 0 0 700 12.655 4.104 0.484 1 U 0.157E+08 0.000E+00 e 0 0 0 0 701 12.692 8.200 0.484 1 U 0.517E+07 0.000E+00 e 0 0 0 0 702 19.182 8.566 1.045 1 U 0.137E+08 0.000E+00 e 0 0 0 0 703 19.177 8.196 1.046 1 U 0.133E+08 0.000E+00 e 0 0 0 0 704 19.200 4.103 1.047 1 U 0.108E+08 0.000E+00 e 0 0 0 0 705 19.184 3.965 1.047 1 U 0.115E+08 0.000E+00 e 0 0 0 0 706 19.172 1.819 1.046 1 U 0.147E+08 0.000E+00 e 0 0 0 0 707 19.160 1.731 1.050 1 U 0.593E+07 0.000E+00 e 0 0 0 0 708 19.164 1.402 1.046 1 U 0.875E+07 0.000E+00 e 0 0 0 0 709 19.154 1.206 1.046 1 U 0.670E+07 0.000E+00 e 0 0 0 0 710 19.174 0.933 1.047 1 U 0.248E+08 0.000E+00 e 0 0 0 0 711 19.172 0.793 1.046 1 U 0.179E+08 0.000E+00 e 0 0 0 0 712 29.855 1.401 1.403 1 U 0.342E+08 0.000E+00 e 0 0 0 0 713 29.857 1.399 1.199 1 U 0.192E+08 0.000E+00 e 0 0 0 0 714 29.859 1.203 1.403 1 U 0.199E+08 0.000E+00 e 0 0 0 0 715 29.830 1.201 1.200 1 U 0.326E+08 0.000E+00 e 0 0 0 0 716 29.843 1.043 1.402 1 U 0.635E+07 0.000E+00 e 0 0 0 0 717 29.889 1.044 1.194 1 U 0.546E+07 0.000E+00 e 0 0 0 0 718 29.872 0.487 1.404 1 U 0.764E+07 0.000E+00 e 0 0 0 0 719 29.824 0.488 1.200 1 U 0.696E+07 0.000E+00 e 0 0 0 0 720 29.921 0.929 1.400 1 U 0.384E+07 0.000E+00 e 0 0 0 0 721 29.835 0.936 1.205 1 U 0.404E+07 0.000E+00 e 0 0 0 0 722 29.831 0.876 1.403 1 U 0.330E+07 0.000E+00 e 0 0 0 0 723 29.783 0.889 1.217 1 U 0.313E+07 0.000E+00 e 0 0 0 0 724 29.849 1.829 1.198 1 U 0.214E+07 0.000E+00 e 0 0 0 0 725 29.911 1.811 1.411 1 U 0.357E+07 0.000E+00 e 0 0 0 0 726 58.432 8.585 4.102 1 U 0.720E+07 0.000E+00 e 0 0 0 0 727 58.432 8.099 4.095 1 U 0.469E+07 0.000E+00 e 0 0 0 0 728 58.982 1.690 4.098 1 U 0.102E+08 0.000E+00 e 0 0 0 0 729 58.733 1.509 4.102 1 U 0.458E+07 0.000E+00 e 0 0 0 0 730 58.614 1.583 4.108 1 U 0.436E+07 0.000E+00 e 0 0 0 0 731 58.450 1.365 4.104 1 U 0.724E+07 0.000E+00 e 0 0 0 0 732 58.440 0.790 4.106 1 U 0.197E+08 0.000E+00 e 0 0 0 0 733 58.389 0.932 4.107 1 U 0.526E+07 0.000E+00 e 0 0 0 0 734 40.445 1.949 1.947 1 U 0.186E+08 0.000E+00 e 0 0 0 0 735 40.433 0.792 1.945 1 U 0.112E+08 0.000E+00 e 0 0 0 0 736 40.389 1.363 1.946 1 U 0.147E+08 0.000E+00 e 0 0 0 0 737 40.429 1.949 1.359 1 U 0.199E+08 0.000E+00 e 0 0 0 0 738 40.416 1.361 1.361 1 U 0.191E+08 0.000E+00 e 0 0 0 0 739 40.390 0.793 1.360 1 U 0.148E+08 0.000E+00 e 0 0 0 0 740 40.410 0.978 1.373 1 U 0.260E+07 0.000E+00 e 0 0 0 0 741 40.410 0.956 1.938 1 U 0.187E+07 0.000E+00 e 0 0 0 0 742 40.447 4.106 1.954 1 U 0.482E+07 0.000E+00 e 0 0 0 0 743 40.433 3.869 1.942 1 U 0.293E+07 0.000E+00 e 0 0 0 0 744 40.412 4.102 1.356 1 U 0.532E+07 0.000E+00 e 0 0 0 0 745 40.485 7.794 1.946 1 U 0.273E+07 0.000E+00 e 0 0 0 0 746 40.353 8.572 1.945 1 U 0.589E+07 0.000E+00 e 0 0 0 0 747 40.362 7.717 1.955 1 U 0.333E+07 0.000E+00 e 0 0 0 0 748 40.350 8.572 1.355 1 U 0.451E+07 0.000E+00 e 0 0 0 0 749 40.373 7.703 1.375 1 U 0.301E+07 0.000E+00 e 0 0 0 0 750 21.868 0.978 0.781 1 U 0.180E+08 0.000E+00 e 0 0 0 0 751 21.868 1.383 0.785 1 U 0.143E+08 0.000E+00 e 0 0 0 0 752 21.868 1.950 0.790 1 U 0.144E+08 0.000E+00 e 0 0 0 0 753 21.868 2.030 0.790 1 U 0.117E+08 0.000E+00 e 0 0 0 0 754 21.877 4.106 0.783 1 U 0.265E+08 0.000E+00 e 0 0 0 0 755 21.735 3.701 0.781 1 U 0.719E+07 0.000E+00 e 0 0 0 0 756 21.868 8.560 0.785 1 U 0.729E+07 0.000E+00 e 0 0 0 0 757 26.196 8.577 0.794 1 U 0.102E+08 0.000E+00 e 0 0 0 0 758 26.380 3.890 0.806 1 U 0.668E+07 0.000E+00 e 0 0 0 0 759 26.191 2.183 0.796 1 U 0.904E+07 0.000E+00 e 0 0 0 0 760 26.209 2.007 0.796 1 U 0.221E+08 0.000E+00 e 0 0 0 0 761 26.154 1.589 0.792 1 U 0.832E+07 0.000E+00 e 0 0 0 0 762 26.239 1.356 0.794 1 U 0.712E+07 0.000E+00 e 0 0 0 0 763 26.013 3.871 0.788 1 U 0.554E+07 0.000E+00 e 0 0 0 0 764 40.413 0.787 1.938 1 U 0.102E+08 0.000E+00 e 0 0 0 0 765 59.170 7.727 4.063 1 U 0.914E+07 0.000E+00 e 0 0 0 0 766 29.071 4.076 2.170 1 U 0.128E+08 0.000E+00 e 0 0 0 0 767 29.071 4.071 2.094 1 U 0.153E+08 0.000E+00 e 0 0 0 0 768 29.071 7.723 2.158 1 U 0.839E+07 0.000E+00 e 0 0 0 0 769 29.071 7.723 2.106 1 U 0.805E+07 0.000E+00 e 0 0 0 0 770 29.071 7.926 2.163 1 U 0.352E+07 0.000E+00 e 0 0 0 0 771 29.071 7.918 2.107 1 U 0.401E+07 0.000E+00 e 0 0 0 0 772 29.071 2.326 2.097 1 U 0.350E+08 0.000E+00 e 0 0 0 0 773 29.071 2.330 2.182 1 U 0.338E+08 0.000E+00 e 0 0 0 0 774 29.071 2.178 2.087 1 U 0.747E+08 0.000E+00 e 0 0 0 0 775 29.071 2.195 2.184 1 U 0.781E+08 0.000E+00 e 0 0 0 0 776 62.144 4.186 4.183 1 U 0.637E+08 0.000E+00 e 0 0 0 0 777 62.192 3.602 4.180 1 U 0.607E+07 0.000E+00 e 0 0 0 0 778 62.118 3.253 4.180 1 U 0.976E+07 0.000E+00 e 0 0 0 0 779 62.165 1.573 4.185 1 U 0.281E+07 0.000E+00 e 0 0 0 0 780 62.165 7.930 4.182 1 U 0.604E+07 0.000E+00 e 0 0 0 0 781 28.982 4.179 3.602 1 U 0.402E+07 0.000E+00 e 0 0 0 0 782 28.969 4.111 3.589 1 U 0.428E+07 0.000E+00 e 0 0 0 0 783 28.915 3.590 3.593 1 U 0.102E+08 0.000E+00 e 0 0 0 0 784 28.937 3.257 3.590 1 U 0.109E+08 0.000E+00 e 0 0 0 0 785 28.970 4.122 3.256 1 U 0.473E+07 0.000E+00 e 0 0 0 0 786 28.917 3.592 3.253 1 U 0.121E+08 0.000E+00 e 0 0 0 0 787 28.927 3.255 3.256 1 U 0.163E+08 0.000E+00 e 0 0 0 0 788 28.833 4.184 3.256 1 U 0.607E+07 0.000E+00 e 0 0 0 0 789 29.010 7.920 3.592 1 U 0.534E+07 0.000E+00 e 0 0 0 0 790 28.932 7.922 3.253 1 U 0.705E+07 0.000E+00 e 0 0 0 0 791 28.965 9.012 3.590 1 U 0.321E+07 0.000E+00 e 0 0 0 0 792 28.875 9.008 3.238 1 U 0.314E+07 0.000E+00 e 0 0 0 0 793 28.920 0.495 3.617 1 U 0.311E+07 0.000E+00 e 0 0 0 0 794 28.935 0.491 3.259 1 U 0.349E+07 0.000E+00 e 0 0 0 0 795 57.951 7.369 3.857 1 U 0.395E+07 0.000E+00 e 0 0 0 0 796 57.541 7.504 3.864 1 U 0.254E+07 0.000E+00 e 0 0 0 0 797 57.908 2.110 3.864 1 U 0.667E+07 0.000E+00 e 0 0 0 0 798 57.908 1.464 3.861 1 U 0.683E+07 0.000E+00 e 0 0 0 0 799 57.908 1.003 3.855 1 U 0.167E+08 0.000E+00 e 0 0 0 0 800 57.908 9.038 3.862 1 U 0.562E+07 0.000E+00 e 0 0 0 0 801 42.506 9.033 1.450 1 U 0.441E+07 0.000E+00 e 0 0 0 0 802 42.506 9.021 2.103 1 U 0.526E+07 0.000E+00 e 0 0 0 0 803 42.521 4.091 2.106 1 U 0.296E+07 0.000E+00 e 0 0 0 0 804 42.484 3.862 2.094 1 U 0.483E+07 0.000E+00 e 0 0 0 0 805 42.506 3.860 1.460 1 U 0.458E+07 0.000E+00 e 0 0 0 0 806 42.506 2.106 1.460 1 U 0.161E+08 0.000E+00 e 0 0 0 0 807 42.506 2.110 2.100 1 U 0.193E+08 0.000E+00 e 0 0 0 0 808 42.506 0.868 2.101 1 U 0.457E+07 0.000E+00 e 0 0 0 0 809 42.506 0.965 2.092 1 U 0.609E+07 0.000E+00 e 0 0 0 0 810 42.506 1.455 2.097 1 U 0.165E+08 0.000E+00 e 0 0 0 0 811 42.506 0.868 1.473 1 U 0.424E+07 0.000E+00 e 0 0 0 0 812 42.506 0.990 1.466 1 U 0.583E+07 0.000E+00 e 0 0 0 0 813 42.506 1.447 1.458 1 U 0.222E+08 0.000E+00 e 0 0 0 0 814 23.206 0.851 1.005 1 U 0.113E+08 0.000E+00 e 0 0 0 0 815 23.171 2.143 1.001 1 U 0.170E+08 0.000E+00 e 0 0 0 0 816 23.167 1.476 1.004 1 U 0.180E+08 0.000E+00 e 0 0 0 0 817 23.206 3.860 1.004 1 U 0.190E+08 0.000E+00 e 0 0 0 0 818 23.179 7.352 1.001 1 U 0.587E+07 0.000E+00 e 0 0 0 0 819 23.206 9.012 1.008 1 U 0.658E+07 0.000E+00 e 0 0 0 0 820 26.454 3.712 0.905 1 U 0.581E+07 0.000E+00 e 0 0 0 0 821 26.454 3.843 0.907 1 U 0.810E+07 0.000E+00 e 0 0 0 0 822 26.454 3.995 0.904 1 U 0.528E+07 0.000E+00 e 0 0 0 0 823 27.034 1.461 2.147 1 U 0.393E+07 0.000E+00 e 0 0 0 0 824 27.059 1.005 2.161 1 U 0.734E+07 0.000E+00 e 0 0 0 0 825 26.894 0.931 2.160 1 U 0.631E+07 0.000E+00 e 0 0 0 0 826 27.103 9.029 2.162 1 U 0.371E+07 0.000E+00 e 0 0 0 0 827 59.097 0.851 3.955 1 U 0.744E+07 0.000E+00 e 0 0 0 0 828 59.097 1.603 3.957 1 U 0.865E+07 0.000E+00 e 0 0 0 0 829 59.097 1.886 3.953 1 U 0.183E+08 0.000E+00 e 0 0 0 0 830 59.097 8.082 3.955 1 U 0.108E+08 0.000E+00 e 0 0 0 0 831 30.379 3.940 1.876 1 U 0.713E+07 0.000E+00 e 0 0 0 0 832 30.379 3.154 1.860 1 U 0.645E+07 0.000E+00 e 0 0 0 0 833 30.379 4.067 1.873 1 U 0.440E+07 0.000E+00 e 0 0 0 0 834 30.379 8.091 1.896 1 U 0.526E+07 0.000E+00 e 0 0 0 0 835 30.379 8.074 1.858 1 U 0.694E+07 0.000E+00 e 0 0 0 0 836 30.379 7.487 1.869 1 U 0.325E+07 0.000E+00 e 0 0 0 0 837 30.379 3.936 1.896 1 U 0.666E+07 0.000E+00 e 0 0 0 0 838 30.379 3.158 1.889 1 U 0.577E+07 0.000E+00 e 0 0 0 0 839 57.362 1.556 4.087 1 U 0.706E+07 0.000E+00 e 0 0 0 0 840 57.281 1.460 4.088 1 U 0.130E+08 0.000E+00 e 0 0 0 0 841 57.362 1.352 4.089 1 U 0.678E+07 0.000E+00 e 0 0 0 0 842 57.296 3.010 4.082 1 U 0.361E+07 0.000E+00 e 0 0 0 0 843 57.234 7.485 4.090 1 U 0.750E+07 0.000E+00 e 0 0 0 0 844 30.679 1.560 1.563 1 U 0.281E+08 0.000E+00 e 0 0 0 0 845 30.659 1.561 1.463 1 U 0.258E+08 0.000E+00 e 0 0 0 0 846 30.677 1.465 1.561 1 U 0.336E+08 0.000E+00 e 0 0 0 0 847 30.661 1.464 1.462 1 U 0.441E+08 0.000E+00 e 0 0 0 0 848 30.710 1.349 1.562 1 U 0.113E+08 0.000E+00 e 0 0 0 0 849 30.653 1.350 1.464 1 U 0.126E+08 0.000E+00 e 0 0 0 0 850 30.662 3.021 1.562 1 U 0.360E+07 0.000E+00 e 0 0 0 0 851 30.666 3.015 1.462 1 U 0.505E+07 0.000E+00 e 0 0 0 0 852 30.637 4.095 1.561 1 U 0.636E+07 0.000E+00 e 0 0 0 0 853 30.592 4.095 1.462 1 U 0.643E+07 0.000E+00 e 0 0 0 0 854 30.656 7.486 1.567 1 U 0.514E+07 0.000E+00 e 0 0 0 0 855 30.691 7.483 1.465 1 U 0.634E+07 0.000E+00 e 0 0 0 0 856 27.140 1.552 1.347 1 U 0.934E+07 0.000E+00 e 0 0 0 0 857 27.137 1.469 1.469 1 U 0.613E+08 0.000E+00 e 0 0 0 0 858 27.125 1.467 1.346 1 U 0.316E+08 0.000E+00 e 0 0 0 0 859 27.160 1.345 1.467 1 U 0.290E+08 0.000E+00 e 0 0 0 0 860 27.138 1.343 1.344 1 U 0.426E+08 0.000E+00 e 0 0 0 0 861 27.142 1.552 1.466 1 U 0.114E+08 0.000E+00 e 0 0 0 0 862 27.130 3.015 1.467 1 U 0.891E+07 0.000E+00 e 0 0 0 0 863 27.130 3.017 1.343 1 U 0.811E+07 0.000E+00 e 0 0 0 0 864 27.265 4.089 1.473 1 U 0.437E+07 0.000E+00 e 0 0 0 0 865 27.095 4.091 1.344 1 U 0.476E+07 0.000E+00 e 0 0 0 0 866 27.142 7.470 1.465 1 U 0.519E+07 0.000E+00 e 0 0 0 0 867 27.142 7.491 1.350 1 U 0.376E+07 0.000E+00 e 0 0 0 0 868 27.142 8.518 1.355 1 U 0.259E+07 0.000E+00 e 0 0 0 0 869 43.268 1.556 3.015 1 U 0.818E+07 0.000E+00 e 0 0 0 0 870 43.282 1.468 3.014 1 U 0.215E+08 0.000E+00 e 0 0 0 0 871 43.281 1.343 3.015 1 U 0.125E+08 0.000E+00 e 0 0 0 0 872 43.338 4.196 3.019 1 U 0.339E+07 0.000E+00 e 0 0 0 0 873 43.301 4.101 3.017 1 U 0.475E+07 0.000E+00 e 0 0 0 0 874 43.301 7.495 3.017 1 U 0.331E+07 0.000E+00 e 0 0 0 0 875 56.586 7.833 4.392 1 U 0.442E+07 0.000E+00 e 0 0 0 0 876 56.586 2.812 4.401 1 U 0.720E+07 0.000E+00 e 0 0 0 0 877 56.586 1.962 4.426 1 U 0.614E+07 0.000E+00 e 0 0 0 0 878 29.704 1.967 2.814 1 U 0.159E+08 0.000E+00 e 0 0 0 0 879 29.704 2.799 2.817 1 U 0.231E+08 0.000E+00 e 0 0 0 0 880 29.704 4.416 2.806 1 U 0.463E+07 0.000E+00 e 0 0 0 0 881 29.704 2.799 1.970 1 U 0.131E+08 0.000E+00 e 0 0 0 0 882 29.704 4.401 1.965 1 U 0.191E+07 0.000E+00 e 0 0 0 0 883 46.434 7.801 3.818 1 U 0.994E+07 0.000E+00 e 0 0 0 0 884 46.469 7.800 3.658 1 U 0.109E+08 0.000E+00 e 0 0 0 0 885 46.406 3.814 3.816 1 U 0.907E+08 0.000E+00 e 0 0 0 0 886 46.404 3.816 3.658 1 U 0.663E+08 0.000E+00 e 0 0 0 0 887 46.413 3.662 3.816 1 U 0.626E+08 0.000E+00 e 0 0 0 0 888 46.401 3.659 3.661 1 U 0.831E+08 0.000E+00 e 0 0 0 0 889 59.505 2.110 4.096 1 U 0.237E+08 0.000E+00 e 0 0 0 0 890 59.505 2.193 4.094 1 U 0.123E+08 0.000E+00 e 0 0 0 0 891 59.505 2.327 4.091 1 U 0.124E+08 0.000E+00 e 0 0 0 0 892 59.505 8.153 4.076 1 U 0.163E+08 0.000E+00 e 0 0 0 0 893 28.583 8.160 2.102 1 U 0.824E+07 0.000E+00 e 0 0 0 0 894 28.583 8.160 2.174 1 U 0.833E+07 0.000E+00 e 0 0 0 0 895 28.583 8.804 2.162 1 U 0.449E+07 0.000E+00 e 0 0 0 0 896 28.583 8.804 2.114 1 U 0.509E+07 0.000E+00 e 0 0 0 0 897 28.583 4.087 2.099 1 U 0.576E+07 0.000E+00 e 0 0 0 0 898 28.583 4.079 2.164 1 U 0.574E+07 0.000E+00 e 0 0 0 0 899 28.583 2.118 2.174 1 U 0.384E+08 0.000E+00 e 0 0 0 0 900 28.583 2.110 2.099 1 U 0.458E+08 0.000E+00 e 0 0 0 0 901 28.583 2.290 2.102 1 U 0.188E+08 0.000E+00 e 0 0 0 0 902 28.583 2.305 2.174 1 U 0.177E+08 0.000E+00 e 0 0 0 0 ; 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' 14.0225 ppm . . . 2818 . . 31033 1 2 . . C 13 C-aliphatic . 'not observed' 72.0 ppm . . . 6037.621 . . 31033 1 3 . . H 1 H . 'not observed' 14.02 ppm . . . 2818 . . 31033 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31033 _Spectral_peak_list.ID 2 _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 6 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 N #INAME 2 H #INAME 3 HN #CYANAFORMAT NhH 1 124.298 4.493 9.674 1 U 0.596E+07 0.000E+00 e 0 0 0 0 2 124.287 4.093 9.676 1 U 0.199E+08 0.000E+00 e 0 0 0 0 3 124.338 3.118 9.676 1 U 0.506E+07 0.000E+00 e 0 0 0 0 4 124.270 2.885 9.676 1 U 0.382E+07 0.000E+00 e 0 0 0 0 5 124.274 1.882 9.675 1 U 0.356E+07 0.000E+00 e 0 0 0 0 6 124.271 1.525 9.674 1 U 0.743E+07 0.000E+00 e 0 0 0 0 7 124.155 1.740 9.672 1 U 0.725E+07 0.000E+00 e 0 0 0 0 8 124.195 0.922 9.681 1 U 0.762E+07 0.000E+00 e 0 0 0 0 9 124.280 1.726 9.674 1 U 0.473E+07 0.000E+00 e 0 0 0 0 10 124.264 9.686 9.675 1 U 0.566E+08 0.000E+00 e 0 0 0 0 11 124.266 7.765 9.675 1 U 0.160E+08 0.000E+00 e 0 0 0 0 12 128.738 4.243 9.183 1 U 0.943E+07 0.000E+00 e 0 0 0 0 13 128.756 3.953 9.188 1 U 0.114E+08 0.000E+00 e 0 0 0 0 14 128.757 1.495 9.190 1 U 0.533E+07 0.000E+00 e 0 0 0 0 15 128.761 0.854 9.189 1 U 0.450E+07 0.000E+00 e 0 0 0 0 16 128.743 9.185 9.199 1 U 0.272E+08 0.000E+00 e 0 0 0 0 17 129.163 4.156 9.025 1 U 0.251E+08 0.000E+00 e 0 0 0 0 18 129.147 2.459 9.024 1 U 0.121E+08 0.000E+00 e 0 0 0 0 19 129.222 1.845 9.026 1 U 0.676E+07 0.000E+00 e 0 0 0 0 20 129.182 0.932 9.025 1 U 0.156E+08 0.000E+00 e 0 0 0 0 21 129.053 2.002 9.026 1 U 0.279E+07 0.000E+00 e 0 0 0 0 22 129.157 5.071 9.025 1 U 0.458E+07 0.000E+00 e 0 0 0 0 23 129.157 8.370 9.026 1 U 0.366E+07 0.000E+00 e 0 0 0 0 24 129.157 9.025 9.025 1 U 0.687E+08 0.000E+00 e 0 0 0 0 25 126.675 8.969 8.945 1 U 0.696E+08 0.000E+00 e 0 0 0 0 26 126.675 8.238 8.945 1 U 0.423E+07 0.000E+00 e 0 0 0 0 27 126.651 5.102 8.943 1 U 0.299E+08 0.000E+00 e 0 0 0 0 28 126.567 4.208 8.945 1 U 0.524E+07 0.000E+00 e 0 0 0 0 29 126.522 4.176 8.921 1 U 0.357E+07 0.000E+00 e 0 0 0 0 30 126.675 1.771 8.940 1 U 0.131E+08 0.000E+00 e 0 0 0 0 31 126.675 0.908 8.941 1 U 0.992E+07 0.000E+00 e 0 0 0 0 32 125.233 1.833 8.522 1 U 0.342E+08 0.000E+00 e 0 0 0 0 33 125.233 2.001 8.522 1 U 0.663E+07 0.000E+00 e 0 0 0 0 34 125.252 4.558 8.519 1 U 0.476E+08 0.000E+00 e 0 0 0 0 35 125.240 4.155 8.518 1 U 0.771E+07 0.000E+00 e 0 0 0 0 36 125.307 2.999 8.515 1 U 0.492E+07 0.000E+00 e 0 0 0 0 37 125.233 2.842 8.522 1 U 0.297E+07 0.000E+00 e 0 0 0 0 38 127.297 1.517 8.271 1 U 0.103E+08 0.000E+00 e 0 0 0 0 39 127.327 0.832 8.270 1 U 0.932E+07 0.000E+00 e 0 0 0 0 40 127.253 1.832 8.267 1 U 0.282E+08 0.000E+00 e 0 0 0 0 41 127.180 1.032 8.269 1 U 0.874E+07 0.000E+00 e 0 0 0 0 42 127.313 1.037 8.274 1 U 0.636E+07 0.000E+00 e 0 0 0 0 43 127.313 4.667 8.271 1 U 0.215E+08 0.000E+00 e 0 0 0 0 44 127.313 5.100 8.268 1 U 0.509E+07 0.000E+00 e 0 0 0 0 45 123.848 0.869 8.411 1 U 0.464E+07 0.000E+00 e 0 0 0 0 46 123.848 0.929 8.417 1 U 0.567E+07 0.000E+00 e 0 0 0 0 47 123.860 3.696 8.412 1 U 0.614E+07 0.000E+00 e 0 0 0 0 48 123.848 2.911 8.411 1 U 0.377E+07 0.000E+00 e 0 0 0 0 49 123.832 1.924 8.412 1 U 0.201E+08 0.000E+00 e 0 0 0 0 50 123.834 1.614 8.413 1 U 0.765E+07 0.000E+00 e 0 0 0 0 51 123.878 1.274 8.412 1 U 0.108E+08 0.000E+00 e 0 0 0 0 52 123.740 2.635 8.409 1 U 0.496E+07 0.000E+00 e 0 0 0 0 53 123.848 4.694 8.417 1 U 0.215E+08 0.000E+00 e 0 0 0 0 54 123.227 2.635 8.481 1 U 0.268E+07 0.000E+00 e 0 0 0 0 55 123.283 4.368 8.479 1 U 0.535E+07 0.000E+00 e 0 0 0 0 56 122.008 8.208 8.559 1 U 0.493E+07 0.000E+00 e 0 0 0 0 57 122.008 7.711 8.554 1 U 0.688E+07 0.000E+00 e 0 0 0 0 58 122.008 4.392 8.531 1 U 0.974E+07 0.000E+00 e 0 0 0 0 59 122.008 4.120 8.565 1 U 0.553E+07 0.000E+00 e 0 0 0 0 60 122.008 3.848 8.554 1 U 0.305E+07 0.000E+00 e 0 0 0 0 61 122.008 2.029 8.545 1 U 0.118E+08 0.000E+00 e 0 0 0 0 62 122.008 1.873 8.545 1 U 0.889E+07 0.000E+00 e 0 0 0 0 63 122.008 1.671 8.554 1 U 0.609E+07 0.000E+00 e 0 0 0 0 64 122.008 1.376 8.554 1 U 0.519E+07 0.000E+00 e 0 0 0 0 65 122.008 1.057 8.554 1 U 0.712E+07 0.000E+00 e 0 0 0 0 66 122.008 0.770 8.556 1 U 0.995E+07 0.000E+00 e 0 0 0 0 67 121.425 4.429 8.800 1 U 0.962E+07 0.000E+00 e 0 0 0 0 68 121.413 3.113 8.800 1 U 0.113E+08 0.000E+00 e 0 0 0 0 69 121.429 2.132 8.800 1 U 0.180E+08 0.000E+00 e 0 0 0 0 70 121.447 0.933 8.795 1 U 0.535E+07 0.000E+00 e 0 0 0 0 71 121.352 4.103 8.796 1 U 0.474E+07 0.000E+00 e 0 0 0 0 72 121.389 2.893 8.796 1 U 0.905E+07 0.000E+00 e 0 0 0 0 73 121.459 2.254 8.802 1 U 0.581E+07 0.000E+00 e 0 0 0 0 74 121.408 7.754 8.801 1 U 0.450E+07 0.000E+00 e 0 0 0 0 75 121.397 8.810 8.798 1 U 0.142E+09 0.000E+00 e 0 0 0 0 76 121.379 8.157 8.797 1 U 0.321E+08 0.000E+00 e 0 0 0 0 77 121.360 7.975 8.797 1 U 0.138E+08 0.000E+00 e 0 0 0 0 78 120.423 8.770 8.761 1 U 0.169E+09 0.000E+00 e 0 0 0 0 79 120.448 8.562 8.762 1 U 0.103E+08 0.000E+00 e 0 0 0 0 80 120.392 8.102 8.763 1 U 0.254E+08 0.000E+00 e 0 0 0 0 81 120.432 7.280 8.768 1 U 0.445E+07 0.000E+00 e 0 0 0 0 82 120.426 3.963 8.763 1 U 0.190E+08 0.000E+00 e 0 0 0 0 83 120.425 1.950 8.763 1 U 0.101E+08 0.000E+00 e 0 0 0 0 84 120.388 1.859 8.763 1 U 0.153E+08 0.000E+00 e 0 0 0 0 85 120.437 1.420 8.762 1 U 0.395E+08 0.000E+00 e 0 0 0 0 86 120.448 0.820 8.761 1 U 0.801E+07 0.000E+00 e 0 0 0 0 87 120.072 4.126 9.003 1 U 0.100E+08 0.000E+00 e 0 0 0 0 88 120.051 3.854 9.004 1 U 0.863E+07 0.000E+00 e 0 0 0 0 89 120.016 3.582 9.003 1 U 0.870E+07 0.000E+00 e 0 0 0 0 90 120.129 3.261 9.005 1 U 0.697E+07 0.000E+00 e 0 0 0 0 91 120.047 0.869 9.007 1 U 0.596E+07 0.000E+00 e 0 0 0 0 92 120.047 0.962 9.009 1 U 0.107E+08 0.000E+00 e 0 0 0 0 93 120.077 2.127 9.004 1 U 0.356E+08 0.000E+00 e 0 0 0 0 94 120.035 1.870 9.004 1 U 0.534E+07 0.000E+00 e 0 0 0 0 95 120.080 1.453 9.003 1 U 0.110E+08 0.000E+00 e 0 0 0 0 96 120.067 9.011 9.003 1 U 0.956E+08 0.000E+00 e 0 0 0 0 97 120.084 8.093 9.003 1 U 0.141E+08 0.000E+00 e 0 0 0 0 98 120.073 7.930 9.004 1 U 0.161E+08 0.000E+00 e 0 0 0 0 99 117.348 8.648 8.637 1 U 0.929E+08 0.000E+00 e 0 0 0 0 100 117.316 8.151 8.638 1 U 0.934E+07 0.000E+00 e 0 0 0 0 101 117.318 4.667 8.637 1 U 0.151E+08 0.000E+00 e 0 0 0 0 102 117.339 3.853 8.638 1 U 0.919E+07 0.000E+00 e 0 0 0 0 103 117.336 3.117 8.636 1 U 0.197E+08 0.000E+00 e 0 0 0 0 104 117.351 2.851 8.636 1 U 0.108E+08 0.000E+00 e 0 0 0 0 105 117.347 2.296 8.636 1 U 0.132E+08 0.000E+00 e 0 0 0 0 106 117.346 2.079 8.638 1 U 0.333E+08 0.000E+00 e 0 0 0 0 107 116.421 3.800 8.562 1 U 0.157E+08 0.000E+00 e 0 0 0 0 108 116.440 3.939 8.563 1 U 0.724E+07 0.000E+00 e 0 0 0 0 109 116.419 1.844 8.562 1 U 0.494E+08 0.000E+00 e 0 0 0 0 110 116.407 1.428 8.561 1 U 0.193E+08 0.000E+00 e 0 0 0 0 111 116.440 1.536 8.563 1 U 0.934E+07 0.000E+00 e 0 0 0 0 112 116.434 8.781 8.561 1 U 0.106E+08 0.000E+00 e 0 0 0 0 113 116.412 8.571 8.561 1 U 0.154E+09 0.000E+00 e 0 0 0 0 114 116.425 7.285 8.563 1 U 0.156E+08 0.000E+00 e 0 0 0 0 115 120.471 8.474 8.461 1 U 0.972E+08 0.000E+00 e 0 0 0 0 116 120.504 8.152 8.462 1 U 0.114E+08 0.000E+00 e 0 0 0 0 117 120.452 7.348 8.458 1 U 0.168E+08 0.000E+00 e 0 0 0 0 118 120.515 3.778 8.463 1 U 0.705E+07 0.000E+00 e 0 0 0 0 119 120.400 4.321 8.456 1 U 0.747E+07 0.000E+00 e 0 0 0 0 120 120.503 1.945 8.464 1 U 0.150E+08 0.000E+00 e 0 0 0 0 121 120.503 1.794 8.465 1 U 0.388E+08 0.000E+00 e 0 0 0 0 122 120.484 1.458 8.462 1 U 0.117E+08 0.000E+00 e 0 0 0 0 123 120.465 0.717 8.458 1 U 0.158E+08 0.000E+00 e 0 0 0 0 124 120.834 4.165 8.301 1 U 0.148E+08 0.000E+00 e 0 0 0 0 125 120.841 2.160 8.301 1 U 0.294E+08 0.000E+00 e 0 0 0 0 126 120.899 1.944 8.302 1 U 0.112E+08 0.000E+00 e 0 0 0 0 127 120.824 0.981 8.301 1 U 0.919E+07 0.000E+00 e 0 0 0 0 128 120.861 2.318 8.303 1 U 0.127E+08 0.000E+00 e 0 0 0 0 129 120.848 8.316 8.303 1 U 0.240E+09 0.000E+00 e 0 0 0 0 130 120.865 7.775 8.302 1 U 0.299E+08 0.000E+00 e 0 0 0 0 131 119.918 3.689 8.322 1 U 0.136E+08 0.000E+00 e 0 0 0 0 132 119.903 2.162 8.324 1 U 0.339E+08 0.000E+00 e 0 0 0 0 133 119.903 1.913 8.322 1 U 0.169E+08 0.000E+00 e 0 0 0 0 134 119.940 0.808 8.322 1 U 0.173E+08 0.000E+00 e 0 0 0 0 135 119.931 8.330 8.322 1 U 0.165E+09 0.000E+00 e 0 0 0 0 136 119.932 8.073 8.323 1 U 0.149E+08 0.000E+00 e 0 0 0 0 137 119.910 7.778 8.323 1 U 0.162E+08 0.000E+00 e 0 0 0 0 138 117.024 4.956 8.354 1 U 0.204E+08 0.000E+00 e 0 0 0 0 139 116.983 3.849 8.356 1 U 0.855E+07 0.000E+00 e 0 0 0 0 140 117.016 3.725 8.355 1 U 0.699E+07 0.000E+00 e 0 0 0 0 141 117.018 1.769 8.355 1 U 0.552E+07 0.000E+00 e 0 0 0 0 142 117.053 1.482 8.355 1 U 0.533E+07 0.000E+00 e 0 0 0 0 143 117.001 0.845 8.355 1 U 0.245E+08 0.000E+00 e 0 0 0 0 144 112.566 5.034 8.259 1 U 0.379E+08 0.000E+00 e 0 0 0 0 145 112.589 3.728 8.259 1 U 0.774E+07 0.000E+00 e 0 0 0 0 146 112.577 2.905 8.259 1 U 0.316E+08 0.000E+00 e 0 0 0 0 147 112.522 2.521 8.259 1 U 0.104E+08 0.000E+00 e 0 0 0 0 148 112.432 4.566 8.261 1 U 0.392E+07 0.000E+00 e 0 0 0 0 149 112.629 0.723 8.257 1 U 0.746E+07 0.000E+00 e 0 0 0 0 150 107.152 7.174 8.020 1 U 0.260E+08 0.000E+00 e 0 0 0 0 151 107.152 7.281 8.023 1 U 0.301E+08 0.000E+00 e 0 0 0 0 152 107.152 8.027 8.029 1 U 0.178E+09 0.000E+00 e 0 0 0 0 153 107.152 4.254 8.020 1 U 0.263E+08 0.000E+00 e 0 0 0 0 154 107.152 4.355 8.022 1 U 0.164E+08 0.000E+00 e 0 0 0 0 155 107.152 3.846 8.018 1 U 0.310E+08 0.000E+00 e 0 0 0 0 156 107.168 2.028 8.024 1 U 0.583E+07 0.000E+00 e 0 0 0 0 157 107.226 1.606 8.024 1 U 0.351E+07 0.000E+00 e 0 0 0 0 158 107.152 0.754 8.019 1 U 0.469E+07 0.000E+00 e 0 0 0 0 159 102.681 1.762 8.568 1 U 0.482E+07 0.000E+00 e 0 0 0 0 160 102.706 1.476 8.572 1 U 0.395E+07 0.000E+00 e 0 0 0 0 161 102.614 3.925 8.569 1 U 0.189E+08 0.000E+00 e 0 0 0 0 162 102.587 3.468 8.571 1 U 0.161E+08 0.000E+00 e 0 0 0 0 163 102.618 8.584 8.570 1 U 0.939E+08 0.000E+00 e 0 0 0 0 164 102.554 8.248 8.571 1 U 0.533E+07 0.000E+00 e 0 0 0 0 165 122.662 8.962 8.253 1 U 0.445E+07 0.000E+00 e 0 0 0 0 166 122.441 8.561 8.247 1 U 0.971E+07 0.000E+00 e 0 0 0 0 167 122.459 8.260 8.248 1 U 0.157E+09 0.000E+00 e 0 0 0 0 168 122.490 8.938 8.253 1 U 0.574E+07 0.000E+00 e 0 0 0 0 169 122.615 1.776 8.252 1 U 0.427E+07 0.000E+00 e 0 0 0 0 170 122.567 1.486 8.246 1 U 0.273E+07 0.000E+00 e 0 0 0 0 171 122.490 1.773 8.246 1 U 0.466E+07 0.000E+00 e 0 0 0 0 172 122.458 2.992 8.247 1 U 0.132E+08 0.000E+00 e 0 0 0 0 173 122.467 2.837 8.246 1 U 0.162E+08 0.000E+00 e 0 0 0 0 174 122.586 3.923 8.239 1 U 0.152E+07 0.000E+00 e 0 0 0 0 175 122.441 4.561 8.247 1 U 0.930E+07 0.000E+00 e 0 0 0 0 176 122.467 3.466 8.246 1 U 0.456E+07 0.000E+00 e 0 0 0 0 177 121.275 1.828 8.189 1 U 0.383E+08 0.000E+00 e 0 0 0 0 178 121.311 1.623 8.187 1 U 0.562E+07 0.000E+00 e 0 0 0 0 179 121.389 1.195 8.195 1 U 0.399E+07 0.000E+00 e 0 0 0 0 180 121.262 1.043 8.190 1 U 0.160E+08 0.000E+00 e 0 0 0 0 181 121.310 0.496 8.185 1 U 0.813E+07 0.000E+00 e 0 0 0 0 182 121.274 1.966 8.191 1 U 0.153E+08 0.000E+00 e 0 0 0 0 183 121.274 4.089 8.191 1 U 0.128E+08 0.000E+00 e 0 0 0 0 184 121.275 8.568 8.190 1 U 0.144E+08 0.000E+00 e 0 0 0 0 185 121.268 8.201 8.191 1 U 0.154E+09 0.000E+00 e 0 0 0 0 186 121.285 7.630 8.190 1 U 0.168E+08 0.000E+00 e 0 0 0 0 187 121.995 8.807 8.145 1 U 0.380E+08 0.000E+00 e 0 0 0 0 188 121.984 8.643 8.147 1 U 0.122E+08 0.000E+00 e 0 0 0 0 189 122.007 8.156 8.145 1 U 0.252E+09 0.000E+00 e 0 0 0 0 190 121.984 4.102 8.141 1 U 0.155E+08 0.000E+00 e 0 0 0 0 191 122.083 3.856 8.146 1 U 0.447E+07 0.000E+00 e 0 0 0 0 192 121.982 3.102 8.141 1 U 0.421E+07 0.000E+00 e 0 0 0 0 193 121.895 2.890 8.141 1 U 0.457E+07 0.000E+00 e 0 0 0 0 194 122.019 2.877 8.147 1 U 0.446E+07 0.000E+00 e 0 0 0 0 195 121.988 2.306 8.145 1 U 0.273E+08 0.000E+00 e 0 0 0 0 196 122.011 2.118 8.145 1 U 0.521E+08 0.000E+00 e 0 0 0 0 197 120.621 8.327 8.074 1 U 0.145E+08 0.000E+00 e 0 0 0 0 198 120.636 8.081 8.073 1 U 0.945E+08 0.000E+00 e 0 0 0 0 199 120.590 7.775 8.077 1 U 0.229E+08 0.000E+00 e 0 0 0 0 200 120.580 3.668 8.074 1 U 0.133E+08 0.000E+00 e 0 0 0 0 201 120.578 2.120 8.073 1 U 0.130E+08 0.000E+00 e 0 0 0 0 202 120.556 1.912 8.072 1 U 0.270E+08 0.000E+00 e 0 0 0 0 203 120.601 1.757 8.076 1 U 0.218E+08 0.000E+00 e 0 0 0 0 204 120.616 1.053 8.076 1 U 0.817E+07 0.000E+00 e 0 0 0 0 205 120.620 0.818 8.075 1 U 0.168E+08 0.000E+00 e 0 0 0 0 206 120.650 2.325 8.076 1 U 0.637E+07 0.000E+00 e 0 0 0 0 207 120.650 4.104 8.078 1 U 0.700E+07 0.000E+00 e 0 0 0 0 208 119.880 8.462 8.140 1 U 0.109E+08 0.000E+00 e 0 0 0 0 209 119.876 8.153 8.143 1 U 0.226E+09 0.000E+00 e 0 0 0 0 210 119.917 7.319 8.143 1 U 0.212E+08 0.000E+00 e 0 0 0 0 211 119.913 4.320 8.145 1 U 0.644E+07 0.000E+00 e 0 0 0 0 212 119.870 4.076 8.144 1 U 0.247E+08 0.000E+00 e 0 0 0 0 213 119.865 2.466 8.141 1 U 0.107E+08 0.000E+00 e 0 0 0 0 214 119.883 2.171 8.143 1 U 0.283E+08 0.000E+00 e 0 0 0 0 215 119.873 1.817 8.143 1 U 0.187E+08 0.000E+00 e 0 0 0 0 216 119.883 1.451 8.143 1 U 0.102E+08 0.000E+00 e 0 0 0 0 217 119.854 0.735 8.145 1 U 0.434E+07 0.000E+00 e 0 0 0 0 218 119.868 2.103 8.144 1 U 0.170E+08 0.000E+00 e 0 0 0 0 219 119.239 3.978 8.094 1 U 0.147E+08 0.000E+00 e 0 0 0 0 220 119.276 1.909 8.096 1 U 0.445E+08 0.000E+00 e 0 0 0 0 221 119.223 1.633 8.096 1 U 0.163E+08 0.000E+00 e 0 0 0 0 222 119.208 1.375 8.098 1 U 0.532E+07 0.000E+00 e 0 0 0 0 223 119.179 0.775 8.089 1 U 0.603E+07 0.000E+00 e 0 0 0 0 224 119.266 3.652 8.102 1 U 0.327E+07 0.000E+00 e 0 0 0 0 225 119.230 8.767 8.096 1 U 0.247E+08 0.000E+00 e 0 0 0 0 226 119.233 8.106 8.097 1 U 0.189E+09 0.000E+00 e 0 0 0 0 227 119.261 7.778 8.092 1 U 0.159E+08 0.000E+00 e 0 0 0 0 228 121.207 7.926 7.915 1 U 0.140E+09 0.000E+00 e 0 0 0 0 229 121.187 7.712 7.915 1 U 0.158E+08 0.000E+00 e 0 0 0 0 230 121.208 4.141 7.915 1 U 0.198E+08 0.000E+00 e 0 0 0 0 231 121.193 3.596 7.915 1 U 0.212E+08 0.000E+00 e 0 0 0 0 232 121.196 3.249 7.915 1 U 0.240E+08 0.000E+00 e 0 0 0 0 233 121.225 9.007 7.915 1 U 0.143E+08 0.000E+00 e 0 0 0 0 234 121.175 2.112 7.914 1 U 0.163E+08 0.000E+00 e 0 0 0 0 235 121.217 0.884 7.910 1 U 0.286E+07 0.000E+00 e 0 0 0 0 236 120.255 2.088 7.771 1 U 0.425E+08 0.000E+00 e 0 0 0 0 237 120.255 2.268 7.772 1 U 0.940E+07 0.000E+00 e 0 0 0 0 238 120.255 2.920 7.778 1 U 0.471E+07 0.000E+00 e 0 0 0 0 239 120.255 4.089 7.768 1 U 0.153E+08 0.000E+00 e 0 0 0 0 240 120.274 8.322 7.772 1 U 0.260E+08 0.000E+00 e 0 0 0 0 241 120.256 8.089 7.770 1 U 0.187E+08 0.000E+00 e 0 0 0 0 242 120.247 7.779 7.770 1 U 0.179E+09 0.000E+00 e 0 0 0 0 243 120.042 3.935 7.966 1 U 0.130E+08 0.000E+00 e 0 0 0 0 244 120.077 3.109 7.966 1 U 0.921E+07 0.000E+00 e 0 0 0 0 245 120.064 2.887 7.967 1 U 0.541E+07 0.000E+00 e 0 0 0 0 246 120.059 2.130 7.966 1 U 0.232E+08 0.000E+00 e 0 0 0 0 247 120.059 1.255 7.965 1 U 0.209E+08 0.000E+00 e 0 0 0 0 248 120.064 0.927 7.966 1 U 0.278E+08 0.000E+00 e 0 0 0 0 249 120.056 0.781 7.965 1 U 0.842E+07 0.000E+00 e 0 0 0 0 250 119.925 4.433 7.962 1 U 0.592E+07 0.000E+00 e 0 0 0 0 251 119.950 1.601 7.967 1 U 0.483E+07 0.000E+00 e 0 0 0 0 252 120.088 1.622 7.965 1 U 0.407E+07 0.000E+00 e 0 0 0 0 253 120.088 4.419 7.967 1 U 0.520E+07 0.000E+00 e 0 0 0 0 254 120.015 8.808 7.966 1 U 0.156E+08 0.000E+00 e 0 0 0 0 255 120.070 8.168 7.966 1 U 0.210E+08 0.000E+00 e 0 0 0 0 256 120.063 7.978 7.966 1 U 0.124E+09 0.000E+00 e 0 0 0 0 257 118.213 8.160 8.149 1 U 0.215E+09 0.000E+00 e 0 0 0 0 258 118.232 7.626 8.150 1 U 0.176E+08 0.000E+00 e 0 0 0 0 259 118.173 4.089 8.149 1 U 0.521E+07 0.000E+00 e 0 0 0 0 260 118.250 3.877 8.148 1 U 0.224E+08 0.000E+00 e 0 0 0 0 261 118.208 2.130 8.149 1 U 0.164E+08 0.000E+00 e 0 0 0 0 262 118.217 1.953 8.149 1 U 0.489E+08 0.000E+00 e 0 0 0 0 263 118.207 1.647 8.150 1 U 0.214E+08 0.000E+00 e 0 0 0 0 264 118.215 1.424 8.150 1 U 0.819E+07 0.000E+00 e 0 0 0 0 265 118.229 1.253 8.149 1 U 0.908E+07 0.000E+00 e 0 0 0 0 266 118.258 0.918 8.152 1 U 0.611E+07 0.000E+00 e 0 0 0 0 267 118.125 0.788 8.149 1 U 0.598E+07 0.000E+00 e 0 0 0 0 268 118.258 3.943 8.079 1 U 0.161E+08 0.000E+00 e 0 0 0 0 269 118.308 2.122 8.079 1 U 0.135E+08 0.000E+00 e 0 0 0 0 270 118.237 1.877 8.080 1 U 0.500E+08 0.000E+00 e 0 0 0 0 271 118.255 1.581 8.079 1 U 0.108E+08 0.000E+00 e 0 0 0 0 272 118.289 1.462 8.079 1 U 0.977E+07 0.000E+00 e 0 0 0 0 273 118.252 0.874 8.076 1 U 0.765E+07 0.000E+00 e 0 0 0 0 274 118.266 4.068 8.082 1 U 0.959E+07 0.000E+00 e 0 0 0 0 275 118.259 9.010 8.080 1 U 0.121E+08 0.000E+00 e 0 0 0 0 276 118.256 8.091 8.079 1 U 0.187E+09 0.000E+00 e 0 0 0 0 277 118.295 7.479 8.079 1 U 0.157E+08 0.000E+00 e 0 0 0 0 278 120.891 8.480 7.352 1 U 0.199E+08 0.000E+00 e 0 0 0 0 279 120.824 8.167 7.340 1 U 0.496E+07 0.000E+00 e 0 0 0 0 280 120.904 7.350 7.348 1 U 0.125E+09 0.000E+00 e 0 0 0 0 281 120.943 3.739 7.353 1 U 0.124E+08 0.000E+00 e 0 0 0 0 282 120.922 1.924 7.350 1 U 0.451E+08 0.000E+00 e 0 0 0 0 283 120.889 1.578 7.346 1 U 0.150E+08 0.000E+00 e 0 0 0 0 284 120.849 1.247 7.345 1 U 0.824E+07 0.000E+00 e 0 0 0 0 285 120.911 0.727 7.351 1 U 0.164E+08 0.000E+00 e 0 0 0 0 286 120.520 4.281 7.182 1 U 0.866E+07 0.000E+00 e 0 0 0 0 287 120.589 3.822 7.188 1 U 0.640E+07 0.000E+00 e 0 0 0 0 288 120.564 2.899 7.188 1 U 0.892E+07 0.000E+00 e 0 0 0 0 289 120.543 2.531 7.184 1 U 0.200E+08 0.000E+00 e 0 0 0 0 290 120.570 2.034 7.188 1 U 0.533E+07 0.000E+00 e 0 0 0 0 291 120.540 0.729 7.190 1 U 0.836E+07 0.000E+00 e 0 0 0 0 292 120.533 8.032 7.183 1 U 0.250E+08 0.000E+00 e 0 0 0 0 293 120.532 7.190 7.183 1 U 0.157E+09 0.000E+00 e 0 0 0 0 294 120.532 5.039 7.179 1 U 0.951E+07 0.000E+00 e 0 0 0 0 295 118.028 8.562 7.709 1 U 0.139E+08 0.000E+00 e 0 0 0 0 296 118.105 7.922 7.707 1 U 0.123E+08 0.000E+00 e 0 0 0 0 297 118.052 7.717 7.707 1 U 0.166E+09 0.000E+00 e 0 0 0 0 298 118.127 1.367 7.709 1 U 0.590E+07 0.000E+00 e 0 0 0 0 299 118.037 4.067 7.708 1 U 0.264E+08 0.000E+00 e 0 0 0 0 300 118.071 2.352 7.705 1 U 0.994E+07 0.000E+00 e 0 0 0 0 301 118.054 2.127 7.708 1 U 0.365E+08 0.000E+00 e 0 0 0 0 302 118.001 0.791 7.706 1 U 0.650E+07 0.000E+00 e 0 0 0 0 303 118.075 1.981 7.705 1 U 0.126E+08 0.000E+00 e 0 0 0 0 304 117.988 4.074 7.626 1 U 0.251E+08 0.000E+00 e 0 0 0 0 305 117.973 1.947 7.625 1 U 0.488E+08 0.000E+00 e 0 0 0 0 306 117.993 1.622 7.625 1 U 0.179E+08 0.000E+00 e 0 0 0 0 307 118.012 1.336 7.624 1 U 0.532E+07 0.000E+00 e 0 0 0 0 308 117.944 1.859 7.623 1 U 0.252E+08 0.000E+00 e 0 0 0 0 309 117.989 8.175 7.625 1 U 0.391E+08 0.000E+00 e 0 0 0 0 310 117.972 7.631 7.625 1 U 0.207E+09 0.000E+00 e 0 0 0 0 311 117.666 3.948 7.269 1 U 0.404E+07 0.000E+00 e 0 0 0 0 312 117.540 4.097 7.268 1 U 0.208E+08 0.000E+00 e 0 0 0 0 313 117.534 3.806 7.269 1 U 0.620E+07 0.000E+00 e 0 0 0 0 314 117.564 1.919 7.268 1 U 0.559E+08 0.000E+00 e 0 0 0 0 315 117.564 1.578 7.268 1 U 0.130E+08 0.000E+00 e 0 0 0 0 316 117.602 0.701 7.263 1 U 0.385E+07 0.000E+00 e 0 0 0 0 317 117.541 1.192 7.273 1 U 0.320E+07 0.000E+00 e 0 0 0 0 318 117.565 8.579 7.269 1 U 0.138E+08 0.000E+00 e 0 0 0 0 319 117.580 7.281 7.268 1 U 0.200E+09 0.000E+00 e 0 0 0 0 320 117.301 7.858 7.854 1 U 0.689E+08 0.000E+00 e 0 0 0 0 321 117.294 7.477 7.853 1 U 0.120E+08 0.000E+00 e 0 0 0 0 322 117.284 4.410 7.850 1 U 0.703E+07 0.000E+00 e 0 0 0 0 323 117.279 4.102 7.851 1 U 0.648E+07 0.000E+00 e 0 0 0 0 324 117.326 2.795 7.856 1 U 0.645E+07 0.000E+00 e 0 0 0 0 325 117.278 1.962 7.852 1 U 0.900E+07 0.000E+00 e 0 0 0 0 326 117.292 1.456 7.852 1 U 0.708E+07 0.000E+00 e 0 0 0 0 327 117.250 4.113 7.774 1 U 0.645E+07 0.000E+00 e 0 0 0 0 328 117.351 3.910 7.773 1 U 0.144E+08 0.000E+00 e 0 0 0 0 329 117.355 3.702 7.770 1 U 0.613E+07 0.000E+00 e 0 0 0 0 330 117.365 2.186 7.773 1 U 0.217E+08 0.000E+00 e 0 0 0 0 331 117.348 1.901 7.774 1 U 0.413E+08 0.000E+00 e 0 0 0 0 332 117.373 1.661 7.774 1 U 0.182E+08 0.000E+00 e 0 0 0 0 333 117.276 1.416 7.771 1 U 0.592E+07 0.000E+00 e 0 0 0 0 334 117.378 0.776 7.777 1 U 0.433E+07 0.000E+00 e 0 0 0 0 335 117.378 4.118 7.777 1 U 0.645E+07 0.000E+00 e 0 0 0 0 336 117.302 8.330 7.771 1 U 0.164E+08 0.000E+00 e 0 0 0 0 337 117.342 8.103 7.774 1 U 0.206E+08 0.000E+00 e 0 0 0 0 338 117.343 7.781 7.773 1 U 0.187E+09 0.000E+00 e 0 0 0 0 339 116.813 9.685 7.749 1 U 0.311E+08 0.000E+00 e 0 0 0 0 340 116.832 8.807 7.750 1 U 0.834E+07 0.000E+00 e 0 0 0 0 341 116.819 4.689 7.751 1 U 0.551E+07 0.000E+00 e 0 0 0 0 342 116.829 7.769 7.747 1 U 0.133E+09 0.000E+00 e 0 0 0 0 343 116.842 4.470 7.752 1 U 0.572E+07 0.000E+00 e 0 0 0 0 344 116.819 3.107 7.749 1 U 0.234E+08 0.000E+00 e 0 0 0 0 345 116.825 2.874 7.745 1 U 0.135E+08 0.000E+00 e 0 0 0 0 346 116.824 0.929 7.749 1 U 0.191E+08 0.000E+00 e 0 0 0 0 347 116.829 4.075 7.749 1 U 0.634E+07 0.000E+00 e 0 0 0 0 348 116.829 0.726 7.747 1 U 0.694E+07 0.000E+00 e 0 0 0 0 349 117.012 1.385 7.478 1 U 0.126E+08 0.000E+00 e 0 0 0 0 350 117.012 1.522 7.473 1 U 0.312E+08 0.000E+00 e 0 0 0 0 351 117.012 1.909 7.467 1 U 0.122E+08 0.000E+00 e 0 0 0 0 352 117.025 4.093 7.471 1 U 0.203E+08 0.000E+00 e 0 0 0 0 353 117.053 3.964 7.474 1 U 0.758E+07 0.000E+00 e 0 0 0 0 354 117.035 3.005 7.467 1 U 0.491E+07 0.000E+00 e 0 0 0 0 355 116.885 4.386 7.454 1 U 0.320E+07 0.000E+00 e 0 0 0 0 356 117.037 8.092 7.473 1 U 0.202E+08 0.000E+00 e 0 0 0 0 357 117.006 7.862 7.472 1 U 0.145E+08 0.000E+00 e 0 0 0 0 358 117.042 7.483 7.473 1 U 0.188E+09 0.000E+00 e 0 0 0 0 359 116.515 7.303 7.313 1 U 0.124E+09 0.000E+00 e 0 0 0 0 360 116.515 8.020 7.308 1 U 0.152E+08 0.000E+00 e 0 0 0 0 361 116.515 8.106 7.312 1 U 0.134E+08 0.000E+00 e 0 0 0 0 362 116.492 4.377 7.305 1 U 0.147E+08 0.000E+00 e 0 0 0 0 363 116.496 4.052 7.304 1 U 0.522E+07 0.000E+00 e 0 0 0 0 364 116.540 3.797 7.309 1 U 0.600E+07 0.000E+00 e 0 0 0 0 365 116.506 2.039 7.306 1 U 0.320E+08 0.000E+00 e 0 0 0 0 366 116.500 1.629 7.306 1 U 0.126E+08 0.000E+00 e 0 0 0 0 367 116.385 0.711 7.304 1 U 0.323E+07 0.000E+00 e 0 0 0 0 368 116.515 2.174 7.305 1 U 0.373E+07 0.000E+00 e 0 0 0 0 369 114.990 4.411 7.786 1 U 0.743E+07 0.000E+00 e 0 0 0 0 370 115.050 3.825 7.786 1 U 0.218E+08 0.000E+00 e 0 0 0 0 371 115.034 3.662 7.787 1 U 0.291E+08 0.000E+00 e 0 0 0 0 372 114.954 2.789 7.784 1 U 0.402E+07 0.000E+00 e 0 0 0 0 373 114.910 1.944 7.790 1 U 0.362E+07 0.000E+00 e 0 0 0 0 374 115.072 2.770 7.790 1 U 0.377E+07 0.000E+00 e 0 0 0 0 375 115.072 1.938 7.790 1 U 0.362E+07 0.000E+00 e 0 0 0 0 376 115.037 7.794 7.786 1 U 0.274E+09 0.000E+00 e 0 0 0 0 377 117.378 2.103 7.774 1 U 0.102E+08 0.000E+00 e 0 0 0 0 378 119.266 1.852 8.097 1 U 0.347E+08 0.000E+00 e 0 0 0 0 ; 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' 14.02 ppm . . . 2818 . . 31033 2 2 . . N 15 HN . 'not observed' 30 ppm . . . 7055.80 . . 31033 2 3 . . H 1 H . 'not observed' 14.02 ppm . . . 2818 . . 31033 2 stop_ save_