data_50637 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50637 _Entry.Title ; Minimal trans VS ribozyme in 5 mM MgCl2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-11 _Entry.Accession_date 2020-12-11 _Entry.Last_release_date 2020-12-14 _Entry.Original_release_date 2020-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Pierre Dagenais . . . . 50637 2 Genevieve Desjardins . . . . 50637 3 Pascale Legault . . . . 50637 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Legault Lab' . 50637 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50637 spectral_peak_list 4 50637 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 78 50637 '1H chemical shifts' 78 50637 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-28 2021-03-01 update BMRB 'update entry citation' 50637 1 . . 2021-10-06 2021-03-01 original author 'original release' 50637 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50637 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34718697 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An integrative NMR-SAXS approach for structural determination of large RNAs defines the substrate-free state of a trans-cleaving Neurospora Varkud Satellite ribozyme ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD . _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 11959 _Citation.Page_last 11973 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pierre Dagenais . . . . 50637 1 2 Genevieve Desjardins . . . . 50637 1 3 Pascale Legault . . . . 50637 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50637 _Assembly.ID 1 _Assembly.Name TR4P _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 32652.55626 _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 'Minimal trans VS ribozyme' 1 $entity_1 . . yes native no no . . . 50637 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50637 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGGGAACUCACCUCCCCU UGGGUCGUAGCAGUUGACUA CUGUUAUGUGAUUGGUAGAG GCUAAGUGACGCCGUAAGGC GCAGCACAGCACAAGCCCGC G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 32652.55626 _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 . G . 50637 1 2 . C . 50637 1 3 . A . 50637 1 4 . G . 50637 1 5 . G . 50637 1 6 . G . 50637 1 7 . A . 50637 1 8 . A . 50637 1 9 . C . 50637 1 10 . U . 50637 1 11 . C . 50637 1 12 . A . 50637 1 13 . C . 50637 1 14 . C . 50637 1 15 . U . 50637 1 16 . C . 50637 1 17 . C . 50637 1 18 . C . 50637 1 19 . C . 50637 1 20 . U . 50637 1 21 . U . 50637 1 22 . G . 50637 1 23 . G . 50637 1 24 . G . 50637 1 25 . U . 50637 1 26 . C . 50637 1 27 . G . 50637 1 28 . U . 50637 1 29 . A . 50637 1 30 . G . 50637 1 31 . C . 50637 1 32 . A . 50637 1 33 . G . 50637 1 34 . U . 50637 1 35 . U . 50637 1 36 . G . 50637 1 37 . A . 50637 1 38 . C . 50637 1 39 . U . 50637 1 40 . A . 50637 1 41 . C . 50637 1 42 . U . 50637 1 43 . G . 50637 1 44 . U . 50637 1 45 . U . 50637 1 46 . A . 50637 1 47 . U . 50637 1 48 . G . 50637 1 49 . U . 50637 1 50 . G . 50637 1 51 . A . 50637 1 52 . U . 50637 1 53 . U . 50637 1 54 . G . 50637 1 55 . G . 50637 1 56 . U . 50637 1 57 . A . 50637 1 58 . G . 50637 1 59 . A . 50637 1 60 . G . 50637 1 61 . G . 50637 1 62 . C . 50637 1 63 . U . 50637 1 64 . A . 50637 1 65 . A . 50637 1 66 . G . 50637 1 67 . U . 50637 1 68 . G . 50637 1 69 . A . 50637 1 70 . C . 50637 1 71 . G . 50637 1 72 . C . 50637 1 73 . C . 50637 1 74 . G . 50637 1 75 . U . 50637 1 76 . A . 50637 1 77 . A . 50637 1 78 . G . 50637 1 79 . G . 50637 1 80 . C . 50637 1 81 . G . 50637 1 82 . C . 50637 1 83 . A . 50637 1 84 . G . 50637 1 85 . C . 50637 1 86 . A . 50637 1 87 . C . 50637 1 88 . A . 50637 1 89 . G . 50637 1 90 . C . 50637 1 91 . A . 50637 1 92 . C . 50637 1 93 . A . 50637 1 94 . A . 50637 1 95 . G . 50637 1 96 . C . 50637 1 97 . C . 50637 1 98 . C . 50637 1 99 . G . 50637 1 100 . C . 50637 1 101 . G . 50637 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 . G 1 1 50637 1 . C 2 2 50637 1 . A 3 3 50637 1 . G 4 4 50637 1 . G 5 5 50637 1 . G 6 6 50637 1 . A 7 7 50637 1 . A 8 8 50637 1 . C 9 9 50637 1 . U 10 10 50637 1 . C 11 11 50637 1 . A 12 12 50637 1 . C 13 13 50637 1 . C 14 14 50637 1 . U 15 15 50637 1 . C 16 16 50637 1 . C 17 17 50637 1 . C 18 18 50637 1 . C 19 19 50637 1 . U 20 20 50637 1 . U 21 21 50637 1 . G 22 22 50637 1 . G 23 23 50637 1 . G 24 24 50637 1 . U 25 25 50637 1 . C 26 26 50637 1 . G 27 27 50637 1 . U 28 28 50637 1 . A 29 29 50637 1 . G 30 30 50637 1 . C 31 31 50637 1 . A 32 32 50637 1 . G 33 33 50637 1 . U 34 34 50637 1 . U 35 35 50637 1 . G 36 36 50637 1 . A 37 37 50637 1 . C 38 38 50637 1 . U 39 39 50637 1 . A 40 40 50637 1 . C 41 41 50637 1 . U 42 42 50637 1 . G 43 43 50637 1 . U 44 44 50637 1 . U 45 45 50637 1 . A 46 46 50637 1 . U 47 47 50637 1 . G 48 48 50637 1 . U 49 49 50637 1 . G 50 50 50637 1 . A 51 51 50637 1 . U 52 52 50637 1 . U 53 53 50637 1 . G 54 54 50637 1 . G 55 55 50637 1 . U 56 56 50637 1 . A 57 57 50637 1 . G 58 58 50637 1 . A 59 59 50637 1 . G 60 60 50637 1 . G 61 61 50637 1 . C 62 62 50637 1 . U 63 63 50637 1 . A 64 64 50637 1 . A 65 65 50637 1 . G 66 66 50637 1 . U 67 67 50637 1 . G 68 68 50637 1 . A 69 69 50637 1 . C 70 70 50637 1 . G 71 71 50637 1 . C 72 72 50637 1 . C 73 73 50637 1 . G 74 74 50637 1 . U 75 75 50637 1 . A 76 76 50637 1 . A 77 77 50637 1 . G 78 78 50637 1 . G 79 79 50637 1 . C 80 80 50637 1 . G 81 81 50637 1 . C 82 82 50637 1 . A 83 83 50637 1 . G 84 84 50637 1 . C 85 85 50637 1 . A 86 86 50637 1 . C 87 87 50637 1 . A 88 88 50637 1 . G 89 89 50637 1 . C 90 90 50637 1 . A 91 91 50637 1 . C 92 92 50637 1 . A 93 93 50637 1 . A 94 94 50637 1 . G 95 95 50637 1 . C 96 96 50637 1 . C 97 97 50637 1 . C 98 98 50637 1 . G 99 99 50637 1 . C 100 100 50637 1 . G 101 101 50637 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50637 _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 . 5141 organism . 'Neurospora crassa' 'Neurospora crassa' . . Eukaryota Fungi Neurospora crassa . . . . . . . . . . . . . 50637 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50637 _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' Synthetic . . . . . 'Escherichia coli' . . plasmid . . 'pTZ19R-derived plasmid' . . . 50637 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50637 _Sample.ID 1 _Sample.Name TR4P-15N _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM Na cacodylate ; 50 mM KCl ; 5 mM MgCl2 ; 0.05 mM NaN3 ; pH 6.5' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TR4P [U-15N] . . 1 $entity_1 . . 1.7 . . mM . . . . 50637 1 2 'Na cacodylate' 'natural abundance' . . . . . . 10 . . mM . . . . 50637 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 50637 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 50637 1 5 NaN3 'natural abundance' . . . . . . 0.05 . . mM . . . . 50637 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 50637 _Sample_condition_list.ID 1 _Sample_condition_list.Name 15C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.500 . pH 50637 1 pressure 1.000 . atm 50637 1 temperature 288.000 . K 50637 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50637 _Sample_condition_list.ID 2 _Sample_condition_list.Name 25C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.500 . pH 50637 2 pressure 1.000 . atm 50637 2 temperature 298.000 . K 50637 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50637 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Chemical shift assignments' . 50637 1 'data analysis' . 50637 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50637 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data processing' . 50637 2 'data analysis' . 50637 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50637 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50637 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50637 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50637 1 3 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50637 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50637 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 50637 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0000 . . . . . 50637 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external direct 0.1013 . . . . . 50637 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 50637 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list 1' _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' . . . 50637 1 2 '2D 1H-1H NOESY' . . . 50637 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50637 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.986 0.0 . 1 . . 41 . . 1 G H1 . 50637 1 2 . 1 . 1 1 1 G N1 N 15 148.239 . . 1 . . 42 . . 1 G N1 . 50637 1 3 . 1 . 1 4 4 G H1 H 1 12.078 0.0 . 1 . . 65 . . 4 G H1 . 50637 1 4 . 1 . 1 4 4 G N1 N 15 146.424 . . 1 . . 66 . . 4 G N1 . 50637 1 5 . 1 . 1 5 5 G H1 H 1 12.548 0.006 . 1 . . 57 . . 5 G H1 . 50637 1 6 . 1 . 1 5 5 G N1 N 15 147.224 . . 1 . . 58 . . 5 G N1 . 50637 1 7 . 1 . 1 6 6 G H1 H 1 12.544 0.002 . 1 . . 55 . . 6 G H1 . 50637 1 8 . 1 . 1 6 6 G N1 N 15 147.180 . . 1 . . 56 . . 6 G N1 . 50637 1 9 . 1 . 1 10 10 U H3 H 1 15.193 0.003 . 1 . . 3 . . 10 U H3 . 50637 1 10 . 1 . 1 10 10 U N3 N 15 164.247 . . 1 . . 4 . . 10 U N3 . 50637 1 11 . 1 . 1 15 15 U H3 H 1 11.147 0.001 . 1 . . 21 . . 15 U H3 . 50637 1 12 . 1 . 1 15 15 U N3 N 15 157.615 . . 1 . . 22 . . 15 U N3 . 50637 1 13 . 1 . 1 23 23 G H1 H 1 13.498 0.006 . 1 . . 33 . . 23 G H1 . 50637 1 14 . 1 . 1 23 23 G N1 N 15 148.386 . . 1 . . 34 . . 23 G N1 . 50637 1 15 . 1 . 1 24 24 G H1 H 1 13.963 0.003 . 1 . . 29 . . 24 G H1 . 50637 1 16 . 1 . 1 24 24 G N1 N 15 149.520 . . 1 . . 30 . . 24 G N1 . 50637 1 17 . 1 . 1 25 25 U H3 H 1 10.827 0.002 . 1 . . 23 . . 25 U H3 . 50637 1 18 . 1 . 1 25 25 U N3 N 15 159.401 . . 1 . . 24 . . 25 U N3 . 50637 1 19 . 1 . 1 27 27 G H1 H 1 11.328 0.0 . 1 . . 71 . . 27 G H1 . 50637 1 20 . 1 . 1 27 27 G N1 N 15 143.102 . . 1 . . 72 . . 27 G N1 . 50637 1 21 . 1 . 1 28 28 U H3 H 1 13.279 0.001 . 1 . . 11 . . 28 U H3 . 50637 1 22 . 1 . 1 28 28 U N3 N 15 162.000 . . 1 . . 12 . . 28 U N3 . 50637 1 23 . 1 . 1 30 30 G H1 H 1 11.416 0.002 . 1 . . 73 . . 30 G H1 . 50637 1 24 . 1 . 1 30 30 G N1 N 15 144.740 . . 1 . . 74 . . 30 G N1 . 50637 1 25 . 1 . 1 33 33 G H1 H 1 13.671 0.004 . 1 . . 31 . . 33 G H1 . 50637 1 26 . 1 . 1 33 33 G N1 N 15 148.199 . . 1 . . 32 . . 33 G N1 . 50637 1 27 . 1 . 1 42 42 U H3 H 1 13.473 0.001 . 1 . . 7 . . 42 U H3 . 50637 1 28 . 1 . 1 42 42 U N3 N 15 161.613 . . 1 . . 8 . . 42 U N3 . 50637 1 29 . 1 . 1 43 43 G H1 H 1 12.654 0.001 . 1 . . 49 . . 43 G H1 . 50637 1 30 . 1 . 1 43 43 G N1 N 15 147.500 . . 1 . . 50 . . 43 G N1 . 50637 1 31 . 1 . 1 44 44 U H3 H 1 11.981 0.003 . 1 . . 13 . . 44 U H3 . 50637 1 32 . 1 . 1 44 44 U N3 N 15 158.583 . . 1 . . 14 . . 44 U N3 . 50637 1 33 . 1 . 1 45 45 U H3 H 1 13.364 0.002 . 1 . . 9 . . 45 U H3 . 50637 1 34 . 1 . 1 45 45 U N3 N 15 161.549 . . 1 . . 10 . . 45 U N3 . 50637 1 35 . 1 . 1 47 47 U H3 H 1 11.484 0.0 . 1 . . 15 . . 47 U H3 . 50637 1 36 . 1 . 1 47 47 U N3 N 15 158.947 . . 1 . . 16 . . 47 U N3 . 50637 1 37 . 1 . 1 48 48 G H1 H 1 11.277 0.0 . 1 . . 75 . . 48 G H1 . 50637 1 38 . 1 . 1 48 48 G N1 N 15 146.327 . . 1 . . 76 . . 48 G N1 . 50637 1 39 . 1 . 1 49 49 U H3 H 1 11.481 0.001 . 1 . . 17 . . 49 U H3 . 50637 1 40 . 1 . 1 49 49 U N3 N 15 159.374 . . 1 . . 18 . . 49 U N3 . 50637 1 41 . 1 . 1 52 52 U H3 H 1 11.343 0.0 . 1 . . 20 . . 52 U H3 . 50637 1 42 . 1 . 1 52 52 U N3 N 15 159.709 . . 1 . . 19 . . 52 U N3 . 50637 1 43 . 1 . 1 53 53 U H3 H 1 10.293 0.001 . 1 . . 25 . . 53 U H3 . 50637 1 44 . 1 . 1 53 53 U N3 N 15 156.500 . . 1 . . 26 . . 53 U N3 . 50637 1 45 . 1 . 1 54 54 G H1 H 1 12.549 0.0 . 1 . . 51 . . 54 G H1 . 50637 1 46 . 1 . 1 54 54 G N1 N 15 147.563 . . 1 . . 52 . . 54 G N1 . 50637 1 47 . 1 . 1 55 55 G H1 H 1 12.984 0.0 . 1 . . 43 . . 55 G H1 . 50637 1 48 . 1 . 1 55 55 G N1 N 15 147.887 . . 1 . . 44 . . 55 G N1 . 50637 1 49 . 1 . 1 58 58 G H1 H 1 11.774 0.002 . 1 . . 69 . . 58 G H1 . 50637 1 50 . 1 . 1 58 58 G N1 N 15 146.201 . . 1 . . 70 . . 58 G N1 . 50637 1 51 . 1 . 1 60 60 G H1 H 1 12.769 0.003 . 1 . . 47 . . 60 G H1 . 50637 1 52 . 1 . 1 60 60 G N1 N 15 147.957 . . 1 . . 48 . . 60 G N1 . 50637 1 53 . 1 . 1 61 61 G H1 H 1 12.240 0.0 . 1 . . 63 . . 61 G H1 . 50637 1 54 . 1 . 1 61 61 G N1 N 15 147.544 . . 1 . . 64 . . 61 G N1 . 50637 1 55 . 1 . 1 63 63 U H3 H 1 13.821 0.001 . 1 . . 5 . . 63 U H3 . 50637 1 56 . 1 . 1 63 63 U N3 N 15 160.037 . . 1 . . 6 . . 63 U N3 . 50637 1 57 . 1 . 1 66 66 G H1 H 1 12.418 0.002 . 1 . . 61 . . 66 G H1 . 50637 1 58 . 1 . 1 66 66 G N1 N 15 148.130 . . 1 . . 62 . . 66 G N1 . 50637 1 59 . 1 . 1 67 67 U H3 H 1 13.882 0.002 . 1 . . 2 . . 67 U H3 . 50637 1 60 . 1 . 1 67 67 U N3 N 15 162.558 . . 1 . . 1 . . 67 U N3 . 50637 1 61 . 1 . 1 68 68 G H1 H 1 11.975 0.002 . 1 . . 67 . . 68 G H1 . 50637 1 62 . 1 . 1 68 68 G N1 N 15 146.787 . . 1 . . 68 . . 68 G N1 . 50637 1 63 . 1 . 1 71 71 G H1 H 1 13.041 0.0 . 1 . . 39 . . 71 G H1 . 50637 1 64 . 1 . 1 71 71 G N1 N 15 147.968 . . 1 . . 40 . . 71 G N1 . 50637 1 65 . 1 . 1 74 74 G H1 H 1 10.639 0.0 . 1 . . 77 . . 74 G H1 . 50637 1 66 . 1 . 1 74 74 G N1 N 15 146.175 . . 1 . . 78 . . 74 G N1 . 50637 1 67 . 1 . 1 78 78 G H1 H 1 12.552 0.002 . 1 . . 53 . . 78 G H1 . 50637 1 68 . 1 . 1 78 78 G N1 N 15 147.140 . . 1 . . 54 . . 78 G N1 . 50637 1 69 . 1 . 1 79 79 G H1 H 1 13.141 0.001 . 1 . . 37 . . 79 G H1 . 50637 1 70 . 1 . 1 79 79 G N1 N 15 148.339 . . 1 . . 38 . . 79 G N1 . 50637 1 71 . 1 . 1 81 81 G H1 H 1 12.553 0.0 . 1 . . 59 . . 81 G H1 . 50637 1 72 . 1 . 1 81 81 G N1 N 15 147.268 . . 1 . . 60 . . 81 G N1 . 50637 1 73 . 1 . 1 89 89 G H1 H 1 13.175 0.004 . 1 . . 35 . . 89 G H1 . 50637 1 74 . 1 . 1 89 89 G N1 N 15 147.754 . . 1 . . 36 . . 89 G N1 . 50637 1 75 . 1 . 1 95 95 G H1 H 1 14.334 0.005 . 1 . . 27 . . 95 G H1 . 50637 1 76 . 1 . 1 95 95 G N1 N 15 153.205 . . 1 . . 28 . . 95 G N1 . 50637 1 77 . 1 . 1 99 99 G H1 H 1 12.967 0.0 . 1 . . 45 . . 99 G H1 . 50637 1 78 . 1 . 1 99 99 G N1 N 15 147.897 . . 1 . . 46 . . 99 G N1 . 50637 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50637 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'assigned chem shift list 1 2' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 3 '2D 1H-15N HSQC/HMQC' . . . 50637 2 4 '2D 1H-1H NOESY' . . . 50637 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50637 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.975 0.0 . 1 . . 41 . . 1 G H1 . 50637 2 2 . 1 . 1 1 1 G N1 N 15 148.276 . . 1 . . 42 . . 1 G N1 . 50637 2 3 . 1 . 1 4 4 G H1 H 1 12.089 0.0 . 1 . . 65 . . 4 G H1 . 50637 2 4 . 1 . 1 4 4 G N1 N 15 146.423 . . 1 . . 66 . . 4 G N1 . 50637 2 5 . 1 . 1 5 5 G H1 H 1 12.548 0.0 . 1 . . 57 . . 5 G H1 . 50637 2 6 . 1 . 1 5 5 G N1 N 15 147.213 . . 1 . . 58 . . 5 G N1 . 50637 2 7 . 1 . 1 6 6 G H1 H 1 12.554 0.0 . 1 . . 55 . . 6 G H1 . 50637 2 8 . 1 . 1 6 6 G N1 N 15 147.157 . . 1 . . 56 . . 6 G N1 . 50637 2 9 . 1 . 1 10 10 U H3 H 1 15.119 0.001 . 1 . . 3 . . 10 U H3 . 50637 2 10 . 1 . 1 10 10 U N3 N 15 164.102 . . 1 . . 4 . . 10 U N3 . 50637 2 11 . 1 . 1 15 15 U H3 H 1 11.126 0.0 . 1 . . 21 . . 15 U H3 . 50637 2 12 . 1 . 1 15 15 U N3 N 15 157.587 . . 1 . . 22 . . 15 U N3 . 50637 2 13 . 1 . 1 23 23 G H1 H 1 13.470 0.001 . 1 . . 33 . . 23 G H1 . 50637 2 14 . 1 . 1 23 23 G N1 N 15 148.374 . . 1 . . 34 . . 23 G N1 . 50637 2 15 . 1 . 1 24 24 G H1 H 1 13.939 0.0 . 1 . . 29 . . 24 G H1 . 50637 2 16 . 1 . 1 24 24 G N1 N 15 149.465 . . 1 . . 30 . . 24 G N1 . 50637 2 17 . 1 . 1 25 25 U H3 H 1 10.802 0.0 . 1 . . 23 . . 25 U H3 . 50637 2 18 . 1 . 1 25 25 U N3 N 15 159.361 . . 1 . . 24 . . 25 U N3 . 50637 2 19 . 1 . 1 27 27 G H1 H 1 11.303 0.0 . 1 . . 71 . . 27 G H1 . 50637 2 20 . 1 . 1 27 27 G N1 N 15 143.186 . . 1 . . 72 . . 27 G N1 . 50637 2 21 . 1 . 1 28 28 U H3 H 1 13.271 0.0 . 1 . . 11 . . 28 U H3 . 50637 2 22 . 1 . 1 28 28 U N3 N 15 161.941 . . 1 . . 12 . . 28 U N3 . 50637 2 23 . 1 . 1 30 30 G H1 H 1 11.383 0.0 . 1 . . 73 . . 30 G H1 . 50637 2 24 . 1 . 1 30 30 G N1 N 15 144.745 . . 1 . . 74 . . 30 G N1 . 50637 2 25 . 1 . 1 33 33 G H1 H 1 13.649 0.0 . 1 . . 31 . . 33 G H1 . 50637 2 26 . 1 . 1 33 33 G N1 N 15 148.177 . . 1 . . 32 . . 33 G N1 . 50637 2 27 . 1 . 1 42 42 U H3 H 1 13.443 0.0 . 1 . . 7 . . 42 U H3 . 50637 2 28 . 1 . 1 42 42 U N3 N 15 161.529 . . 1 . . 8 . . 42 U N3 . 50637 2 29 . 1 . 1 43 43 G H1 H 1 12.665 0.0 . 1 . . 49 . . 43 G H1 . 50637 2 30 . 1 . 1 43 43 G N1 N 15 147.546 . . 1 . . 50 . . 43 G N1 . 50637 2 31 . 1 . 1 44 44 U H3 H 1 11.955 0.0 . 1 . . 13 . . 44 U H3 . 50637 2 32 . 1 . 1 44 44 U N3 N 15 158.559 . . 1 . . 14 . . 44 U N3 . 50637 2 33 . 1 . 1 45 45 U H3 H 1 13.347 0.0 . 1 . . 9 . . 45 U H3 . 50637 2 34 . 1 . 1 45 45 U N3 N 15 161.511 . . 1 . . 10 . . 45 U N3 . 50637 2 35 . 1 . 1 47 47 U H3 H 1 11.481 0.0 . 1 . . 15 . . 47 U H3 . 50637 2 36 . 1 . 1 47 47 U N3 N 15 159.046 . . 1 . . 16 . . 47 U N3 . 50637 2 37 . 1 . 1 48 48 G H1 H 1 11.216 0.0 . 1 . . 75 . . 48 G H1 . 50637 2 38 . 1 . 1 48 48 G N1 N 15 146.285 . . 1 . . 76 . . 48 G N1 . 50637 2 39 . 1 . 1 49 49 U H3 H 1 11.480 0.0 . 1 . . 17 . . 49 U H3 . 50637 2 40 . 1 . 1 49 49 U N3 N 15 159.389 . . 1 . . 18 . . 49 U N3 . 50637 2 41 . 1 . 1 52 52 U H3 H 1 11.341 0.0 . 1 . . 20 . . 52 U H3 . 50637 2 42 . 1 . 1 52 52 U N3 N 15 159.655 . . 1 . . 19 . . 52 U N3 . 50637 2 43 . 1 . 1 53 53 U H3 H 1 10.266 0.0 . 1 . . 25 . . 53 U H3 . 50637 2 44 . 1 . 1 53 53 U N3 N 15 156.437 . . 1 . . 26 . . 53 U N3 . 50637 2 45 . 1 . 1 54 54 G H1 H 1 12.543 0.0 . 1 . . 51 . . 54 G H1 . 50637 2 46 . 1 . 1 54 54 G N1 N 15 147.697 . . 1 . . 52 . . 54 G N1 . 50637 2 47 . 1 . 1 55 55 G H1 H 1 12.958 0.0 . 1 . . 43 . . 55 G H1 . 50637 2 48 . 1 . 1 55 55 G N1 N 15 147.871 . . 1 . . 44 . . 55 G N1 . 50637 2 49 . 1 . 1 58 58 G H1 H 1 11.763 0.0 . 1 . . 69 . . 58 G H1 . 50637 2 50 . 1 . 1 58 58 G N1 N 15 146.253 . . 1 . . 70 . . 58 G N1 . 50637 2 51 . 1 . 1 60 60 G H1 H 1 12.775 0.0 . 1 . . 47 . . 60 G H1 . 50637 2 52 . 1 . 1 60 60 G N1 N 15 148.023 . . 1 . . 48 . . 60 G N1 . 50637 2 53 . 1 . 1 61 61 G H1 H 1 12.246 0.0 . 1 . . 63 . . 61 G H1 . 50637 2 54 . 1 . 1 61 61 G N1 N 15 147.555 . . 1 . . 64 . . 61 G N1 . 50637 2 55 . 1 . 1 63 63 U H3 H 1 13.796 0.0 . 1 . . 5 . . 63 U H3 . 50637 2 56 . 1 . 1 63 63 U N3 N 15 160.022 . . 1 . . 6 . . 63 U N3 . 50637 2 57 . 1 . 1 66 66 G H1 H 1 12.417 0.0 . 1 . . 61 . . 66 G H1 . 50637 2 58 . 1 . 1 66 66 G N1 N 15 148.119 . . 1 . . 62 . . 66 G N1 . 50637 2 59 . 1 . 1 67 67 U H3 H 1 13.837 0.0 . 1 . . 2 . . 67 U H3 . 50637 2 60 . 1 . 1 67 67 U N3 N 15 162.435 . . 1 . . 1 . . 67 U N3 . 50637 2 61 . 1 . 1 68 68 G H1 H 1 11.956 0.0 . 1 . . 67 . . 68 G H1 . 50637 2 62 . 1 . 1 68 68 G N1 N 15 146.769 . . 1 . . 68 . . 68 G N1 . 50637 2 63 . 1 . 1 71 71 G H1 H 1 13.024 0.0 . 1 . . 39 . . 71 G H1 . 50637 2 64 . 1 . 1 71 71 G N1 N 15 148.006 . . 1 . . 40 . . 71 G N1 . 50637 2 65 . 1 . 1 74 74 G H1 H 1 10.581 0.0 . 1 . . 77 . . 74 G H1 . 50637 2 66 . 1 . 1 74 74 G N1 N 15 146.090 . . 1 . . 78 . . 74 G N1 . 50637 2 67 . 1 . 1 78 78 G H1 H 1 12.563 0.0 . 1 . . 53 . . 78 G H1 . 50637 2 68 . 1 . 1 78 78 G N1 N 15 147.157 . . 1 . . 54 . . 78 G N1 . 50637 2 69 . 1 . 1 79 79 G H1 H 1 13.120 0.0 . 1 . . 37 . . 79 G H1 . 50637 2 70 . 1 . 1 79 79 G N1 N 15 148.312 . . 1 . . 38 . . 79 G N1 . 50637 2 71 . 1 . 1 81 81 G H1 H 1 12.559 0.0 . 1 . . 59 . . 81 G H1 . 50637 2 72 . 1 . 1 81 81 G N1 N 15 147.257 . . 1 . . 60 . . 81 G N1 . 50637 2 73 . 1 . 1 89 89 G H1 H 1 13.165 0.0 . 1 . . 35 . . 89 G H1 . 50637 2 74 . 1 . 1 89 89 G N1 N 15 147.761 . . 1 . . 36 . . 89 G N1 . 50637 2 75 . 1 . 1 95 95 G H1 H 1 14.275 0.0 . 1 . . 27 . . 95 G H1 . 50637 2 76 . 1 . 1 95 95 G N1 N 15 153.119 . . 1 . . 28 . . 95 G N1 . 50637 2 77 . 1 . 1 99 99 G H1 H 1 12.926 0.0 . 1 . . 45 . . 99 G H1 . 50637 2 78 . 1 . 1 99 99 G N1 N 15 147.822 . . 1 . . 46 . . 99 G N1 . 50637 2 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 50637 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'peak list 1' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC/HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 4207.35693359 Hz . . . . . . 50637 1 2 . . N 15 15N . folded 1845.01794434 Hz . . . . . . 50637 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 50637 1 2 $software_2 . . 50637 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 50637 1 2 1.0 . . . 50637 1 3 1.0 . . . 50637 1 4 1.0 . . . 50637 1 5 1.0 . . . 50637 1 6 1.0 . . . 50637 1 7 1.0 . . . 50637 1 8 1.0 . . . 50637 1 9 1.0 . . . 50637 1 10 1.0 . . . 50637 1 11 1.0 . . . 50637 1 12 1.0 . . . 50637 1 13 1.0 . . . 50637 1 14 1.0 . . . 50637 1 15 1.0 . . . 50637 1 16 1.0 . . . 50637 1 17 1.0 . . . 50637 1 18 1.0 . . . 50637 1 19 1.0 . . . 50637 1 20 1.0 . . . 50637 1 21 1.0 . . . 50637 1 22 1.0 . . . 50637 1 23 1.0 . . . 50637 1 24 1.0 . . . 50637 1 25 1.0 . . . 50637 1 26 1.0 . . . 50637 1 27 1.0 . . . 50637 1 28 1.0 . . . 50637 1 29 1.0 . . . 50637 1 30 1.0 . . . 50637 1 31 1.0 . . . 50637 1 32 1.0 . . . 50637 1 33 1.0 . . . 50637 1 34 1.0 . . . 50637 1 35 1.0 . . . 50637 1 36 1.0 . . . 50637 1 37 1.0 . . . 50637 1 38 1.0 . . . 50637 1 39 1.0 . . . 50637 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.69112469504e+11 . height 50637 1 1 1.46862351974e+12 . volume 50637 1 2 2.50946568192e+11 . height 50637 1 2 2.15789892403e+12 . volume 50637 1 3 2.22067703808e+11 . height 50637 1 3 1.92429801472e+12 . volume 50637 1 4 1.86124582912e+11 . height 50637 1 4 1.60881775411e+12 . volume 50637 1 5 2.22319706112e+11 . height 50637 1 5 1.91767283302e+12 . volume 50637 1 6 49107869696.0 . height 50637 1 6 4.33184612352e+11 . volume 50637 1 7 2.63419117568e+11 . height 50637 1 7 2.2820393943e+12 . volume 50637 1 8 1.57313712128e+11 . height 50637 1 8 1.37135521792e+12 . volume 50637 1 9 1.7331724288e+11 . height 50637 1 9 1.5134647255e+12 . volume 50637 1 10 1.37502982144e+11 . height 50637 1 10 1.20531977011e+12 . volume 50637 1 11 14492822528.0 . height 50637 1 11 1.32333278208e+11 . volume 50637 1 12 96537903104.0 . height 50637 1 12 8.44202991616e+11 . volume 50637 1 13 68448534528.0 . height 50637 1 13 6.02415673344e+11 . volume 50637 1 14 29128124416.0 . height 50637 1 14 2.593287168e+11 . volume 50637 1 15 39309479936.0 . height 50637 1 15 3.4726883328e+11 . volume 50637 1 16 58492698624.0 . height 50637 1 16 5.14869026816e+11 . volume 50637 1 17 70792052736.0 . height 50637 1 17 6.21580754944e+11 . volume 50637 1 18 53562187776.0 . height 50637 1 18 4.76769533952e+11 . volume 50637 1 19 1.18746619904e+11 . height 50637 1 19 1.04346098074e+12 . volume 50637 1 20 69312946176.0 . height 50637 1 20 6.14296547328e+11 . volume 50637 1 21 71104274432.0 . height 50637 1 21 6.36394569728e+11 . volume 50637 1 22 94743707648.0 . height 50637 1 22 8.30504869888e+11 . volume 50637 1 23 63390961664.0 . height 50637 1 23 5.52354443264e+11 . volume 50637 1 24 1.00268736512e+11 . height 50637 1 24 8.8210808832e+11 . volume 50637 1 25 96832323584.0 . height 50637 1 25 8.53611347968e+11 . volume 50637 1 26 2.19080491008e+11 . height 50637 1 26 1.92385299251e+12 . volume 50637 1 27 2.16610766848e+11 . height 50637 1 27 1.91448106598e+12 . volume 50637 1 28 2.21577166848e+11 . height 50637 1 28 1.95849478144e+12 . volume 50637 1 29 2.27656564736e+11 . height 50637 1 29 1.99987897958e+12 . volume 50637 1 30 50503319552.0 . height 50637 1 30 4.45409550336e+11 . volume 50637 1 31 74126540800.0 . height 50637 1 31 6.50461052928e+11 . volume 50637 1 32 33210898432.0 . height 50637 1 32 2.91699992576e+11 . volume 50637 1 33 40235712512.0 . height 50637 1 33 3.55069186048e+11 . volume 50637 1 34 77505855488.0 . height 50637 1 34 6.78180265984e+11 . volume 50637 1 35 1.13371848704e+11 . height 50637 1 35 9.88807831552e+11 . volume 50637 1 36 53869907968.0 . height 50637 1 36 4.71089737728e+11 . volume 50637 1 37 73753632768.0 . height 50637 1 37 6.45449170944e+11 . volume 50637 1 38 1.06583433216e+11 . height 50637 1 38 9.36477016064e+11 . volume 50637 1 39 81002151936.0 . height 50637 1 39 7.20643883008e+11 . volume 50637 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 10.293 . 38.0195691988 . . . . . . . . . . . 50637 1 1 2 156.500 . 19.3095352222 . . . . . . . . . . . 50637 1 2 1 10.828 . 32.0238384078 . . . . . . . . . . . 50637 1 2 2 159.401 . 16.4107377994 . . . . . . . . . . . 50637 1 3 1 11.147 . 35.6309129670 . . . . . . . . . . . 50637 1 3 2 157.615 . 17.7674579119 . . . . . . . . . . . 50637 1 4 1 11.343 . 32.8607869939 . . . . . . . . . . . 50637 1 4 2 159.709 . 18.9445668447 . . . . . . . . . . . 50637 1 5 1 11.481 . 34.3466811751 . . . . . . . . . . . 50637 1 5 2 159.374 . 17.5494941230 . . . . . . . . . . . 50637 1 6 1 11.484 . 49.6136664669 . . . . . . . . . . . 50637 1 6 2 158.947 . 67.6188941173 . . . . . . . . . . . 50637 1 7 1 11.982 . 36.3849117526 . . . . . . . . . . . 50637 1 7 2 158.583 . 16.4275634602 . . . . . . . . . . . 50637 1 8 1 13.282 . 35.8714425533 . . . . . . . . . . . 50637 1 8 2 162.000 . 22.4521947550 . . . . . . . . . . . 50637 1 9 1 13.368 . 41.1825891373 . . . . . . . . . . . 50637 1 9 2 161.549 . 22.0806555720 . . . . . . . . . . . 50637 1 10 1 13.473 . 48.9536691768 . . . . . . . . . . . 50637 1 10 2 161.613 . 21.7748244435 . . . . . . . . . . . 50637 1 11 1 13.822 . 83.7698611241 . . . . . . . . . . . 50637 1 11 2 160.037 . 25.8312658190 . . . . . . . . . . . 50637 1 12 1 13.886 . 42.7885618471 . . . . . . . . . . . 50637 1 12 2 162.558 . 22.4972556341 . . . . . . . . . . . 50637 1 13 1 15.195 . 44.6459295735 . . . . . . . . . . . 50637 1 13 2 164.247 . 23.9059648391 . . . . . . . . . . . 50637 1 14 1 14.335 . 59.4218594968 . . . . . . . . . . . 50637 1 14 2 153.205 . 24.5507835454 . . . . . . . . . . . 50637 1 15 1 13.964 . 54.1690757964 . . . . . . . . . . . 50637 1 15 2 149.520 . 23.8395419690 . . . . . . . . . . . 50637 1 16 1 13.677 . 47.8065280732 . . . . . . . . . . . 50637 1 16 2 148.199 . 23.2879242269 . . . . . . . . . . . 50637 1 17 1 13.501 . 42.1715295734 . . . . . . . . . . . 50637 1 17 2 148.386 . 23.6312556844 . . . . . . . . . . . 50637 1 18 1 13.177 . 56.8271947035 . . . . . . . . . . . 50637 1 18 2 147.754 . 68.8090346894 . . . . . . . . . . . 50637 1 19 1 13.141 . 44.2799197876 . . . . . . . . . . . 50637 1 19 2 148.339 . 28.7877158738 . . . . . . . . . . . 50637 1 20 1 13.041 . 108.1558607140 . . . . . . . . . . . 50637 1 20 2 147.968 . 42.0171940950 . . . . . . . . . . . 50637 1 21 1 12.967 . 102.9799421730 . . . . . . . . . . . 50637 1 21 2 147.897 . 53.9243733269 . . . . . . . . . . . 50637 1 22 1 12.986 . 53.7636400199 . . . . . . . . . . . 50637 1 22 2 148.239 . 53.1540219944 . . . . . . . . . . . 50637 1 23 1 12.772 . 49.9755163452 . . . . . . . . . . . 50637 1 23 2 147.957 . 26.6122569076 . . . . . . . . . . . 50637 1 24 1 12.655 . 50.7200777283 . . . . . . . . . . . 50637 1 24 2 147.500 . 27.5784677294 . . . . . . . . . . . 50637 1 25 1 12.549 . 53.9297879737 . . . . . . . . . . . 50637 1 25 2 147.563 . 63.2943968712 . . . . . . . . . . . 50637 1 26 1 12.553 . 43.0276013171 . . . . . . . . . . . 50637 1 26 2 147.140 . 33.4124631877 . . . . . . . . . . . 50637 1 27 1 12.545 . 46.6798760670 . . . . . . . . . . . 50637 1 27 2 147.180 . 31.2621877269 . . . . . . . . . . . 50637 1 28 1 12.544 . 46.5268908062 . . . . . . . . . . . 50637 1 28 2 147.224 . 30.3961610683 . . . . . . . . . . . 50637 1 29 1 12.553 . 42.8823149899 . . . . . . . . . . . 50637 1 29 2 147.268 . 32.0645408063 . . . . . . . . . . . 50637 1 30 1 12.419 . 48.6895460844 . . . . . . . . . . . 50637 1 30 2 148.130 . 25.0781525411 . . . . . . . . . . . 50637 1 31 1 12.240 . 42.9935769977 . . . . . . . . . . . 50637 1 31 2 147.544 . 25.2857789958 . . . . . . . . . . . 50637 1 32 1 12.079 . 55.1206391518 . . . . . . . . . . . 50637 1 32 2 146.424 . 22.5010771486 . . . . . . . . . . . 50637 1 33 1 11.976 . 53.2545169928 . . . . . . . . . . . 50637 1 33 2 146.787 . 24.7735311005 . . . . . . . . . . . 50637 1 34 1 11.776 . 42.5890104557 . . . . . . . . . . . 50637 1 34 2 146.201 . 24.5871291721 . . . . . . . . . . . 50637 1 35 1 11.417 . 43.4823351038 . . . . . . . . . . . 50637 1 35 2 144.740 . 21.6825582382 . . . . . . . . . . . 50637 1 36 1 11.277 . 42.8038355379 . . . . . . . . . . . 50637 1 36 2 146.327 . 24.3751038518 . . . . . . . . . . . 50637 1 37 1 11.328 . 46.4106617444 . . . . . . . . . . . 50637 1 37 2 143.102 . 22.8958753332 . . . . . . . . . . . 50637 1 38 1 10.639 . 41.8990866657 . . . . . . . . . . . 50637 1 38 2 146.175 . 22.1853485725 . . . . . . . . . . . 50637 1 39 1 12.984 . 94.2604031867 . . . . . . . . . . . 50637 1 39 2 147.887 . 56.5378493319 . . . . . . . . . . . 50637 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 10.293 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 1 1 2 1 . . 156.500 . . 2 . 1 1 53 U N3 . . . . . . . . . . 26 . 50637 1 2 1 1 . . 10.828 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 1 2 2 1 . . 159.401 . . 2 . 1 1 25 U N3 . . . . . . . . . . 24 . 50637 1 3 1 1 . . 11.147 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 1 3 2 1 . . 157.615 . . 2 . 1 1 15 U N3 . . . . . . . . . . 22 . 50637 1 4 1 1 . . 11.343 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 1 4 2 1 . . 159.709 . . 2 . 1 1 52 U N3 . . . . . . . . . . 19 . 50637 1 5 1 1 . . 11.481 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 1 5 2 1 . . 159.374 . . 2 . 1 1 49 U N3 . . . . . . . . . . 18 . 50637 1 6 1 1 . . 11.484 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 1 6 2 1 . . 158.947 . . 2 . 1 1 47 U N3 . . . . . . . . . . 16 . 50637 1 7 1 1 . . 11.982 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 1 7 2 1 . . 158.583 . . 2 . 1 1 44 U N3 . . . . . . . . . . 14 . 50637 1 8 1 1 . . 13.282 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 1 8 2 1 . . 162.000 . . 2 . 1 1 28 U N3 . . . . . . . . . . 12 . 50637 1 9 1 1 . . 13.368 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 1 9 2 1 . . 161.549 . . 2 . 1 1 45 U N3 . . . . . . . . . . 10 . 50637 1 10 1 1 . . 13.473 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 1 10 2 1 . . 161.613 . . 2 . 1 1 42 U N3 . . . . . . . . . . 8 . 50637 1 11 1 1 . . 13.822 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 1 11 2 1 . . 160.037 . . 2 . 1 1 63 U N3 . . . . . . . . . . 6 . 50637 1 12 1 1 . . 13.886 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 1 12 2 1 . . 162.558 . . 2 . 1 1 67 U N3 . . . . . . . . . . 1 . 50637 1 13 1 1 . . 15.195 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 1 13 2 1 . . 164.247 . . 2 . 1 1 10 U N3 . . . . . . . . . . 4 . 50637 1 14 1 1 . . 14.335 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 1 14 2 1 . . 153.205 . . 2 . 1 1 95 G N1 . . . . . . . . . . 28 . 50637 1 15 1 1 . . 13.964 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 1 15 2 1 . . 149.520 . . 2 . 1 1 24 G N1 . . . . . . . . . . 30 . 50637 1 16 1 1 . . 13.677 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 1 16 2 1 . . 148.199 . . 2 . 1 1 33 G N1 . . . . . . . . . . 32 . 50637 1 17 1 1 . . 13.501 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 1 17 2 1 . . 148.386 . . 2 . 1 1 23 G N1 . . . . . . . . . . 34 . 50637 1 18 1 1 . . 13.177 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 1 18 2 1 . . 147.754 . . 2 . 1 1 89 G N1 . . . . . . . . . . 36 . 50637 1 19 1 1 . . 13.141 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 1 19 2 1 . . 148.339 . . 2 . 1 1 79 G N1 . . . . . . . . . . 38 . 50637 1 20 1 1 . . 13.041 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 1 20 2 1 . . 147.968 . . 2 . 1 1 71 G N1 . . . . . . . . . . 40 . 50637 1 21 1 1 . . 12.967 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 1 21 2 1 . . 147.897 . . 2 . 1 1 99 G N1 . . . . . . . . . . 46 . 50637 1 22 1 1 . . 12.986 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 1 22 2 1 . . 148.239 . . 2 . 1 1 1 G N1 . . . . . . . . . . 42 . 50637 1 23 1 1 . . 12.772 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 1 23 2 1 . . 147.957 . . 2 . 1 1 60 G N1 . . . . . . . . . . 48 . 50637 1 24 1 1 . . 12.655 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 1 24 2 1 . . 147.500 . . 2 . 1 1 43 G N1 . . . . . . . . . . 50 . 50637 1 25 1 1 . . 12.549 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 1 25 2 1 . . 147.563 . . 2 . 1 1 54 G N1 . . . . . . . . . . 52 . 50637 1 26 1 1 . . 12.553 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 1 26 2 1 . . 147.140 . . 2 . 1 1 78 G N1 . . . . . . . . . . 54 . 50637 1 27 1 1 . . 12.545 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 1 27 2 1 . . 147.180 . . 2 . 1 1 6 G N1 . . . . . . . . . . 56 . 50637 1 28 1 1 . . 12.544 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 1 28 2 1 . . 147.224 . . 2 . 1 1 5 G N1 . . . . . . . . . . 58 . 50637 1 29 1 1 . . 12.553 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 1 29 2 1 . . 147.268 . . 2 . 1 1 81 G N1 . . . . . . . . . . 60 . 50637 1 30 1 1 . . 12.419 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 1 30 2 1 . . 148.130 . . 2 . 1 1 66 G N1 . . . . . . . . . . 62 . 50637 1 31 1 1 . . 12.240 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 1 31 2 1 . . 147.544 . . 2 . 1 1 61 G N1 . . . . . . . . . . 64 . 50637 1 32 1 1 . . 12.079 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 1 32 2 1 . . 146.424 . . 2 . 1 1 4 G N1 . . . . . . . . . . 66 . 50637 1 33 1 1 . . 11.976 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 1 33 2 1 . . 146.787 . . 2 . 1 1 68 G N1 . . . . . . . . . . 68 . 50637 1 34 1 1 . . 11.776 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 1 34 2 1 . . 146.201 . . 2 . 1 1 58 G N1 . . . . . . . . . . 70 . 50637 1 35 1 1 . . 11.417 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 1 35 2 1 . . 144.740 . . 2 . 1 1 30 G N1 . . . . . . . . . . 74 . 50637 1 36 1 1 . . 11.277 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 1 36 2 1 . . 146.327 . . 2 . 1 1 48 G N1 . . . . . . . . . . 76 . 50637 1 37 1 1 . . 11.328 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 1 37 2 1 . . 143.102 . . 2 . 1 1 27 G N1 . . . . . . . . . . 72 . 50637 1 38 1 1 . . 10.639 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 1 38 2 1 . . 146.175 . . 2 . 1 1 74 G N1 . . . . . . . . . . 78 . 50637 1 39 1 1 . . 12.984 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 1 39 2 1 . . 147.887 . . 2 . 1 1 55 G N1 . . . . . . . . . . 44 . 50637 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 50637 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'peak list 1 2' _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 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 4218.09375000 Hz . . . . . . 50637 2 2 . . H 1 1H . folded 4203.28808594 Hz . . . . . . 50637 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 50637 2 2 $software_2 . . 50637 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 50637 2 2 1.0 . . . 50637 2 3 1.0 . . . 50637 2 4 1.0 . . . 50637 2 5 1.0 . . . 50637 2 6 1.0 . . . 50637 2 7 1.0 . . . 50637 2 8 1.0 . . . 50637 2 9 1.0 . . . 50637 2 10 1.0 . . . 50637 2 11 1.0 . . . 50637 2 12 1.0 . . . 50637 2 13 1.0 . . . 50637 2 14 1.0 . . . 50637 2 15 1.0 . . . 50637 2 16 1.0 . . . 50637 2 17 1.0 . . . 50637 2 18 1.0 . . . 50637 2 19 1.0 . . . 50637 2 20 1.0 . . . 50637 2 21 1.0 . . . 50637 2 22 1.0 . . . 50637 2 23 1.0 . . . 50637 2 24 1.0 . . . 50637 2 25 1.0 . . . 50637 2 26 1.0 . . . 50637 2 27 1.0 . . . 50637 2 28 1.0 . . . 50637 2 29 1.0 . . . 50637 2 30 1.0 . . . 50637 2 31 1.0 . . . 50637 2 32 1.0 . . . 50637 2 33 1.0 . . . 50637 2 34 1.0 . . . 50637 2 35 1.0 . . . 50637 2 36 1.0 . . . 50637 2 37 1.0 . . . 50637 2 38 1.0 . . . 50637 2 39 1.0 . . . 50637 2 40 1.0 . . . 50637 2 41 1.0 . . . 50637 2 42 1.0 . . . 50637 2 43 1.0 . . . 50637 2 44 1.0 . . . 50637 2 45 1.0 . . . 50637 2 46 1.0 . . . 50637 2 47 1.0 . . . 50637 2 48 1.0 . . . 50637 2 49 1.0 . . . 50637 2 50 1.0 . . . 50637 2 51 1.0 . . . 50637 2 52 1.0 . . . 50637 2 53 1.0 . . . 50637 2 54 1.0 . . . 50637 2 55 1.0 . . . 50637 2 56 1.0 . . . 50637 2 57 1.0 . . . 50637 2 58 1.0 . . . 50637 2 59 1.0 . . . 50637 2 60 1.0 . . . 50637 2 61 1.0 . . . 50637 2 62 1.0 . . . 50637 2 63 1.0 . . . 50637 2 64 1.0 . . . 50637 2 65 1.0 . . . 50637 2 66 1.0 . . . 50637 2 67 1.0 . . . 50637 2 68 1.0 . . . 50637 2 69 1.0 . . . 50637 2 70 1.0 . . . 50637 2 71 1.0 . . . 50637 2 72 1.0 . . . 50637 2 73 1.0 . . . 50637 2 74 1.0 . . . 50637 2 75 1.0 . . . 50637 2 76 1.0 . . . 50637 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 187544496.0 . height 50637 2 1 1414902840.0 . volume 50637 2 2 165440240.0 . height 50637 2 2 1303424104.0 . volume 50637 2 3 75522352.0 . height 50637 2 3 692168348.0 . volume 50637 2 4 35891312.0 . height 50637 2 4 289795636.0 . volume 50637 2 5 33783788.0 . height 50637 2 5 268234818.0 . volume 50637 2 6 35908160.0 . height 50637 2 6 295157158.0 . volume 50637 2 7 35528800.0 . height 50637 2 7 286181130.0 . volume 50637 2 8 14877398.0 . height 50637 2 8 114206238.0 . volume 50637 2 9 35101480.0 . height 50637 2 9 288939222.0 . volume 50637 2 10 63204852.0 . height 50637 2 10 489081428.0 . volume 50637 2 11 80961288.0 . height 50637 2 11 617223468.0 . volume 50637 2 12 458686912.0 . height 50637 2 12 3541145088.0 . volume 50637 2 13 277703136.0 . height 50637 2 13 2238255616.0 . volume 50637 2 14 596206336.0 . height 50637 2 14 4679084320.0 . volume 50637 2 15 995688640.0 . height 50637 2 15 7621954560.0 . volume 50637 2 16 678283264.0 . height 50637 2 16 5227665056.0 . volume 50637 2 17 656991808.0 . height 50637 2 17 4970835552.0 . volume 50637 2 18 423072256.0 . height 50637 2 18 3760633808.0 . volume 50637 2 19 1023777600.0 . height 50637 2 19 7859629888.0 . volume 50637 2 20 317390464.0 . height 50637 2 20 2741343808.0 . volume 50637 2 21 624234496.0 . height 50637 2 21 5061397376.0 . volume 50637 2 22 715087552.0 . height 50637 2 22 5778497984.0 . volume 50637 2 23 234824384.0 . height 50637 2 23 1836212720.0 . volume 50637 2 24 519731328.0 . height 50637 2 24 4085483232.0 . volume 50637 2 25 1883276416.0 . height 50637 2 25 14228795904.0 . volume 50637 2 26 1883276416.0 . height 50637 2 26 14228795904.0 . volume 50637 2 27 1892977792.0 . height 50637 2 27 14316399104.0 . volume 50637 2 28 1828881408.0 . height 50637 2 28 13886330496.0 . volume 50637 2 29 1828881408.0 . height 50637 2 29 13886330496.0 . volume 50637 2 30 286203040.0 . height 50637 2 30 2248582256.0 . volume 50637 2 31 364835456.0 . height 50637 2 31 2860113872.0 . volume 50637 2 32 238941328.0 . height 50637 2 32 1902597648.0 . volume 50637 2 33 1764170240.0 . height 50637 2 33 13332713600.0 . volume 50637 2 34 1587777280.0 . height 50637 2 34 12072628224.0 . volume 50637 2 35 467941440.0 . height 50637 2 35 3568903552.0 . volume 50637 2 36 1490932864.0 . height 50637 2 36 10541156736.0 . volume 50637 2 37 1528489600.0 . height 50637 2 37 10833534656.0 . volume 50637 2 38 644375936.0 . height 50637 2 38 5086875712.0 . volume 50637 2 39 1224571264.0 . height 50637 2 39 9005437952.0 . volume 50637 2 40 1117390336.0 . height 50637 2 40 8309340096.0 . volume 50637 2 41 119879920.0 . height 50637 2 41 1038161608.0 . volume 50637 2 42 1207628544.0 . height 50637 2 42 8857508864.0 . volume 50637 2 43 1357827712.0 . height 50637 2 43 9250285824.0 . volume 50637 2 44 107438688.0 . height 50637 2 44 810564896.0 . volume 50637 2 45 635250176.0 . height 50637 2 45 4882739744.0 . volume 50637 2 46 85399712.0 . height 50637 2 46 699582576.0 . volume 50637 2 47 40880300.0 . height 50637 2 47 341184512.0 . volume 50637 2 48 28559476.0 . height 50637 2 48 236560388.0 . volume 50637 2 49 94668352.0 . height 50637 2 49 786617784.0 . volume 50637 2 50 67304600.0 . height 50637 2 50 559312948.0 . volume 50637 2 51 197993408.0 . height 50637 2 51 1840208992.0 . volume 50637 2 52 112893664.0 . height 50637 2 52 918973064.0 . volume 50637 2 53 83930888.0 . height 50637 2 53 689083020.0 . volume 50637 2 54 44112804.0 . height 50637 2 54 366948688.0 . volume 50637 2 55 77792752.0 . height 50637 2 55 639488628.0 . volume 50637 2 56 79263368.0 . height 50637 2 56 655271928.0 . volume 50637 2 57 196173968.0 . height 50637 2 57 1853002800.0 . volume 50637 2 58 101614736.0 . height 50637 2 58 830464512.0 . volume 50637 2 59 27007980.0 . height 50637 2 59 225534048.0 . volume 50637 2 60 78284472.0 . height 50637 2 60 643411536.0 . volume 50637 2 61 715087552.0 . height 50637 2 61 5778497984.0 . volume 50637 2 62 42242412.0 . height 50637 2 62 359294184.0 . volume 50637 2 63 168814864.0 . height 50637 2 63 1352238560.0 . volume 50637 2 64 121474552.0 . height 50637 2 64 978075768.0 . volume 50637 2 65 65657740.0 . height 50637 2 65 551821396.0 . volume 50637 2 66 111326568.0 . height 50637 2 66 878763960.0 . volume 50637 2 67 23330066.0 . height 50637 2 67 186865576.0 . volume 50637 2 68 62316040.0 . height 50637 2 68 497463148.0 . volume 50637 2 69 721238016.0 . height 50637 2 69 5553854880.0 . volume 50637 2 70 98080008.0 . height 50637 2 70 837998568.0 . volume 50637 2 71 19802532.0 . height 50637 2 71 164832540.0 . volume 50637 2 72 93490144.0 . height 50637 2 72 900201136.0 . volume 50637 2 73 125653584.0 . height 50637 2 73 1027467144.0 . volume 50637 2 74 89565552.0 . height 50637 2 74 721293312.0 . volume 50637 2 75 126404032.0 . height 50637 2 75 1015553288.0 . volume 50637 2 76 702647552.0 . height 50637 2 76 5388792768.0 . volume 50637 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 15.190 . 53.0768751082 . . . . . . . . . . . 50637 2 1 2 15.191 . 46.7353226179 . . . . . . . . . . . 50637 2 2 1 13.960 . 75.4817741168 . . . . . . . . . . . 50637 2 2 2 13.960 . 79.8477542646 . . . . . . . . . . . 50637 2 3 1 13.822 . 124.1851581420 . . . . . . . . . . . 50637 2 3 2 13.822 . 121.8165054880 . . . . . . . . . . . 50637 2 4 1 12.765 . 68.1043214483 . . . . . . . . . . . 50637 2 4 2 15.195 . 44.3397124178 . . . . . . . . . . . 50637 2 5 1 11.776 . 62.2467873161 . . . . . . . . . . . 50637 2 5 2 15.191 . 48.9893096875 . . . . . . . . . . . 50637 2 6 1 12.763 . 76.5741920861 . . . . . . . . . . . 50637 2 6 2 14.331 . 56.4259831099 . . . . . . . . . . . 50637 2 7 1 12.539 . 71.6177399928 . . . . . . . . . . . 50637 2 7 2 14.339 . 56.9200808181 . . . . . . . . . . . 50637 2 8 1 14.342 . 54.4448393569 . . . . . . . . . . . 50637 2 8 2 15.199 . 42.9839549968 . . . . . . . . . . . 50637 2 9 1 13.488 . 73.8817148765 . . . . . . . . . . . 50637 2 9 2 13.961 . 77.5997897481 . . . . . . . . . . . 50637 2 10 1 10.822 . 55.9617526169 . . . . . . . . . . . 50637 2 10 2 13.969 . 52.9211055494 . . . . . . . . . . . 50637 2 11 1 14.330 . 58.1008833104 . . . . . . . . . . . 50637 2 11 2 14.328 . 58.4950095019 . . . . . . . . . . . 50637 2 12 1 13.881 . 60.0774786389 . . . . . . . . . . . 50637 2 12 2 13.881 . 42.4771292125 . . . . . . . . . . . 50637 2 13 1 13.669 . 70.0757827629 . . . . . . . . . . . 50637 2 13 2 13.671 . 46.4713857798 . . . . . . . . . . . 50637 2 14 1 13.501 . 64.0172707719 . . . . . . . . . . . 50637 2 14 2 13.501 . 61.1696439670 . . . . . . . . . . . 50637 2 15 1 13.474 . 58.3063690839 . . . . . . . . . . . 50637 2 15 2 13.473 . 44.5819183941 . . . . . . . . . . . 50637 2 16 1 13.363 . 62.7121042779 . . . . . . . . . . . 50637 2 16 2 13.363 . 38.8627281086 . . . . . . . . . . . 50637 2 17 1 13.279 . 58.3540778466 . . . . . . . . . . . 50637 2 17 2 13.279 . 37.7622772692 . . . . . . . . . . . 50637 2 18 1 13.177 . 95.4140193620 . . . . . . . . . . . 50637 2 18 2 13.177 . 70.2959850233 . . . . . . . . . . . 50637 2 19 1 13.142 . 60.0819865535 . . . . . . . . . . . 50637 2 19 2 13.141 . 51.7533511267 . . . . . . . . . . . 50637 2 20 1 13.041 . 109.2345341800 . . . . . . . . . . . 50637 2 20 2 13.041 . 92.6739297556 . . . . . . . . . . . 50637 2 21 1 12.967 . 73.4201545103 . . . . . . . . . . . 50637 2 21 2 12.967 . 64.2620076833 . . . . . . . . . . . 50637 2 22 1 12.986 . 72.2192961511 . . . . . . . . . . . 50637 2 22 2 12.986 . 56.4172907652 . . . . . . . . . . . 50637 2 23 1 12.771 . 62.5142569152 . . . . . . . . . . . 50637 2 23 2 12.771 . 47.5759344388 . . . . . . . . . . . 50637 2 24 1 12.655 . 62.7025875693 . . . . . . . . . . . 50637 2 24 2 12.655 . 44.4861784260 . . . . . . . . . . . 50637 2 25 1 12.553 . 55.5019453286 . . . . . . . . . . . 50637 2 25 2 12.553 . 43.5829196350 . . . . . . . . . . . 50637 2 26 1 12.553 . 55.5019453286 . . . . . . . . . . . 50637 2 26 2 12.553 . 43.5829196350 . . . . . . . . . . . 50637 2 27 1 12.549 . 55.5507810700 . . . . . . . . . . . 50637 2 27 2 12.549 . 43.3869693501 . . . . . . . . . . . 50637 2 28 1 12.545 . 56.1520867886 . . . . . . . . . . . 50637 2 28 2 12.545 . 44.6885858812 . . . . . . . . . . . 50637 2 29 1 12.544 . 56.1520867886 . . . . . . . . . . . 50637 2 29 2 12.544 . 44.6885858812 . . . . . . . . . . . 50637 2 30 1 12.420 . 63.3637483760 . . . . . . . . . . . 50637 2 30 2 12.419 . 48.3331618388 . . . . . . . . . . . 50637 2 31 1 12.240 . 60.4578965425 . . . . . . . . . . . 50637 2 31 2 12.240 . 43.5901218635 . . . . . . . . . . . 50637 2 32 1 12.079 . 73.1491787554 . . . . . . . . . . . 50637 2 32 2 12.078 . 59.5497634435 . . . . . . . . . . . 50637 2 33 1 11.976 . 52.7633872143 . . . . . . . . . . . 50637 2 33 2 11.976 . 40.8594838632 . . . . . . . . . . . 50637 2 34 1 11.982 . 55.7300958949 . . . . . . . . . . . 50637 2 34 2 11.982 . 36.6819429990 . . . . . . . . . . . 50637 2 35 1 11.772 . 58.0103493590 . . . . . . . . . . . 50637 2 35 2 11.772 . 42.9160926199 . . . . . . . . . . . 50637 2 36 1 11.484 . 48.5928148982 . . . . . . . . . . . 50637 2 36 2 11.484 . 36.1030328418 . . . . . . . . . . . 50637 2 37 1 11.481 . 48.9309084926 . . . . . . . . . . . 50637 2 37 2 11.480 . 35.3728758868 . . . . . . . . . . . 50637 2 38 1 11.417 . 64.6805603161 . . . . . . . . . . . 50637 2 38 2 11.417 . 48.8457618236 . . . . . . . . . . . 50637 2 39 1 11.343 . 52.4185317481 . . . . . . . . . . . 50637 2 39 2 11.343 . 36.3926120968 . . . . . . . . . . . 50637 2 40 1 11.328 . 53.7956996558 . . . . . . . . . . . 50637 2 40 2 11.328 . 39.1803712193 . . . . . . . . . . . 50637 2 41 1 11.277 . 95.4368093747 . . . . . . . . . . . 50637 2 41 2 11.277 . 174.2219066440 . . . . . . . . . . . 50637 2 42 1 11.148 . 49.9391787228 . . . . . . . . . . . 50637 2 42 2 11.147 . 36.6608330190 . . . . . . . . . . . 50637 2 43 1 10.828 . 44.2499400688 . . . . . . . . . . . 50637 2 43 2 10.828 . 33.0902661678 . . . . . . . . . . . 50637 2 44 1 10.639 . 56.1986685727 . . . . . . . . . . . 50637 2 44 2 10.639 . 44.9354484708 . . . . . . . . . . . 50637 2 45 1 10.293 . 56.2159489120 . . . . . . . . . . . 50637 2 45 2 10.293 . 38.1325711536 . . . . . . . . . . . 50637 2 46 1 12.415 . 74.2198084709 . . . . . . . . . . . 50637 2 46 2 13.879 . 46.9705747184 . . . . . . . . . . . 50637 2 47 1 11.972 . 81.3818829978 . . . . . . . . . . . 50637 2 47 2 13.882 . 51.0357359833 . . . . . . . . . . . 50637 2 48 1 13.166 . 77.9926825442 . . . . . . . . . . . 50637 2 48 2 13.819 . 85.8054873240 . . . . . . . . . . . 50637 2 49 1 13.474 . 81.6678851347 . . . . . . . . . . . 50637 2 49 2 13.667 . 45.4409704034 . . . . . . . . . . . 50637 2 50 1 12.655 . 80.4670267754 . . . . . . . . . . . 50637 2 50 2 13.472 . 45.3480864915 . . . . . . . . . . . 50637 2 51 1 13.279 . 146.0755913980 . . . . . . . . . . . 50637 2 51 2 13.363 . 117.2073276210 . . . . . . . . . . . 50637 2 52 1 11.982 . 68.3151916753 . . . . . . . . . . . 50637 2 52 2 13.362 . 41.9728490433 . . . . . . . . . . . 50637 2 53 1 11.416 . 75.9991825360 . . . . . . . . . . . 50637 2 53 2 13.364 . 40.5321549970 . . . . . . . . . . . 50637 2 54 1 11.484 . 191.4300957620 . . . . . . . . . . . 50637 2 54 2 13.278 . 51.5166709981 . . . . . . . . . . . 50637 2 55 1 11.327 . 84.0332880966 . . . . . . . . . . . 50637 2 55 2 13.278 . 35.0197183391 . . . . . . . . . . . 50637 2 56 1 12.240 . 76.7206993103 . . . . . . . . . . . 50637 2 56 2 13.176 . 47.8037980464 . . . . . . . . . . . 50637 2 57 1 13.041 . 192.4983463000 . . . . . . . . . . . 50637 2 57 2 13.141 . 174.6110753340 . . . . . . . . . . . 50637 2 58 1 12.553 . 74.4181567129 . . . . . . . . . . . 50637 2 58 2 13.140 . 49.5562989149 . . . . . . . . . . . 50637 2 59 1 12.553 . 90.3646541402 . . . . . . . . . . . 50637 2 59 2 13.041 . 899.0439972160 . . . . . . . . . . . 50637 2 60 1 12.549 . 75.8757157641 . . . . . . . . . . . 50637 2 60 2 12.984 . 55.5209858500 . . . . . . . . . . . 50637 2 61 1 12.984 . 72.2192961511 . . . . . . . . . . . 50637 2 61 2 12.984 . 56.4172907652 . . . . . . . . . . . 50637 2 62 1 12.545 . 295.0182164760 . . . . . . . . . . . 50637 2 62 2 12.772 . 350.4934681690 . . . . . . . . . . . 50637 2 63 1 11.973 . 64.0559637055 . . . . . . . . . . . 50637 2 63 2 12.652 . 44.8405777372 . . . . . . . . . . . 50637 2 64 1 11.410 . 65.9688221304 . . . . . . . . . . . 50637 2 64 2 12.653 . 45.1405878058 . . . . . . . . . . . 50637 2 65 1 12.078 . 132.1855795630 . . . . . . . . . . . 50637 2 65 2 12.557 . 57.3925718409 . . . . . . . . . . . 50637 2 66 1 11.146 . 60.5397903242 . . . . . . . . . . . 50637 2 66 2 12.550 . 39.6465292481 . . . . . . . . . . . 50637 2 67 1 10.639 . 61.7008287712 . . . . . . . . . . . 50637 2 67 2 12.548 . 29.1297855684 . . . . . . . . . . . 50637 2 68 1 10.292 . 62.3765150805 . . . . . . . . . . . 50637 2 68 2 12.550 . 41.5089261889 . . . . . . . . . . . 50637 2 69 1 11.418 . 61.3021287695 . . . . . . . . . . . 50637 2 69 2 11.982 . 33.0331450454 . . . . . . . . . . . 50637 2 70 1 11.277 . 274.7909532650 . . . . . . . . . . . 50637 2 70 2 11.480 . 182.2630705520 . . . . . . . . . . . 50637 2 71 1 10.827 . 91.4976433409 . . . . . . . . . . . 50637 2 71 2 11.479 . 44.0105829944 . . . . . . . . . . . 50637 2 72 1 11.328 . 275.9710251290 . . . . . . . . . . . 50637 2 72 2 11.483 . 180.6053162410 . . . . . . . . . . . 50637 2 73 1 11.148 . 277.6547312290 . . . . . . . . . . . 50637 2 73 2 11.342 . 38.6955867376 . . . . . . . . . . . 50637 2 74 1 10.827 . 66.4579308636 . . . . . . . . . . . 50637 2 74 2 11.342 . 37.8976294939 . . . . . . . . . . . 50637 2 75 1 10.294 . 67.1801989570 . . . . . . . . . . . 50637 2 75 2 11.342 . 37.3885064470 . . . . . . . . . . . 50637 2 76 1 10.292 . 54.5825811917 . . . . . . . . . . . 50637 2 76 2 11.146 . 33.1645236268 . . . . . . . . . . . 50637 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 15.190 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 2 1 2 1 . . 15.191 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 2 2 1 1 . . 13.960 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 2 2 2 1 . . 13.960 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 2 3 1 1 . . 13.822 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 2 3 2 1 . . 13.822 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 2 4 1 1 . . 12.765 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 2 4 2 1 . . 15.195 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 2 5 1 1 . . 11.776 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 2 5 2 1 . . 15.191 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 2 6 1 1 . . 12.763 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 2 6 2 1 . . 14.331 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 2 7 1 1 . . 12.539 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 2 7 2 1 . . 14.339 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 2 8 1 1 . . 14.342 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 2 8 2 1 . . 15.199 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 2 9 1 1 . . 13.488 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 2 9 2 1 . . 13.961 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 2 10 1 1 . . 10.822 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 2 10 2 1 . . 13.969 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 2 11 1 1 . . 14.330 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 2 11 2 1 . . 14.328 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 2 12 1 1 . . 13.881 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 2 12 2 1 . . 13.881 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 2 13 1 1 . . 13.669 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 2 13 2 1 . . 13.671 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 2 14 1 1 . . 13.501 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 2 14 2 1 . . 13.501 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 2 15 1 1 . . 13.474 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 2 15 2 1 . . 13.473 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 2 16 1 1 . . 13.363 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 2 16 2 1 . . 13.363 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 2 17 1 1 . . 13.279 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 2 17 2 1 . . 13.279 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 2 18 1 1 . . 13.177 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 2 18 2 1 . . 13.177 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 2 19 1 1 . . 13.142 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 2 19 2 1 . . 13.141 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 2 20 1 1 . . 13.041 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 2 20 2 1 . . 13.041 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 2 21 1 1 . . 12.967 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 2 21 2 1 . . 12.967 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 2 22 1 1 . . 12.986 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 2 22 2 1 . . 12.986 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 2 23 1 1 . . 12.771 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 2 23 2 1 . . 12.771 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 2 24 1 1 . . 12.655 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 2 24 2 1 . . 12.655 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 2 25 1 1 . . 12.553 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 2 25 2 1 . . 12.553 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 2 26 1 1 . . 12.553 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 2 26 2 1 . . 12.553 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 2 27 1 1 . . 12.549 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 2 27 2 1 . . 12.549 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 2 28 1 1 . . 12.545 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 2 28 2 1 . . 12.545 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 2 29 1 1 . . 12.544 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 2 29 2 1 . . 12.544 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 2 30 1 1 . . 12.420 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 2 30 2 1 . . 12.419 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 2 31 1 1 . . 12.240 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 2 31 2 1 . . 12.240 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 2 32 1 1 . . 12.079 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 2 32 2 1 . . 12.078 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 2 33 1 1 . . 11.976 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 2 33 2 1 . . 11.976 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 2 34 1 1 . . 11.982 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 2 34 2 1 . . 11.982 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 2 35 1 1 . . 11.772 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 2 35 2 1 . . 11.772 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 2 36 1 1 . . 11.484 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 2 36 2 1 . . 11.484 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 2 37 1 1 . . 11.481 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 2 37 2 1 . . 11.480 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 2 38 1 1 . . 11.417 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 2 38 2 1 . . 11.417 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 2 39 1 1 . . 11.343 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 2 39 2 1 . . 11.343 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 2 40 1 1 . . 11.328 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 2 40 2 1 . . 11.328 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 2 41 1 1 . . 11.277 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 2 41 2 1 . . 11.277 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 2 42 1 1 . . 11.148 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 2 42 2 1 . . 11.147 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 2 43 1 1 . . 10.828 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 2 43 2 1 . . 10.828 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 2 44 1 1 . . 10.639 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 2 44 2 1 . . 10.639 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 2 45 1 1 . . 10.293 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 2 45 2 1 . . 10.293 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 2 46 1 1 . . 12.415 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 2 46 2 1 . . 13.879 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 2 47 1 1 . . 11.972 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 2 47 2 1 . . 13.882 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 2 48 1 1 . . 13.166 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 2 48 2 1 . . 13.819 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 2 49 1 1 . . 13.474 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 2 49 2 1 . . 13.667 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 2 50 1 1 . . 12.655 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 2 50 2 1 . . 13.472 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 2 51 1 1 . . 13.279 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 2 51 2 1 . . 13.363 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 2 52 1 1 . . 11.982 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 2 52 2 1 . . 13.362 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 2 53 1 1 . . 11.416 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 2 53 2 1 . . 13.364 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 2 54 1 1 . . 11.484 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 2 54 2 1 . . 13.278 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 2 55 1 1 . . 11.327 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 2 55 2 1 . . 13.278 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 2 56 1 1 . . 12.240 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 2 56 2 1 . . 13.176 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 2 57 1 1 . . 13.041 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 2 57 2 1 . . 13.141 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 2 58 1 1 . . 12.553 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 2 58 2 1 . . 13.140 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 2 59 1 1 . . 12.553 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 2 59 2 1 . . 13.041 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 2 60 1 1 . . 12.549 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 2 60 2 1 . . 12.984 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 2 61 1 1 . . 12.984 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 2 61 2 1 . . 12.984 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 2 62 1 1 . . 12.545 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 2 62 2 1 . . 12.772 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 2 63 1 1 . . 11.973 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 2 63 2 1 . . 12.652 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 2 64 1 1 . . 11.410 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 2 64 2 1 . . 12.653 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 2 65 1 1 . . 12.078 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 2 65 2 1 . . 12.557 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 2 66 1 1 . . 11.146 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 2 66 2 1 . . 12.550 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 2 67 1 1 . . 10.639 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 2 67 2 1 . . 12.548 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 2 68 1 1 . . 10.292 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 2 68 2 1 . . 12.550 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 2 69 1 1 . . 11.418 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 2 69 2 1 . . 11.982 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 2 70 1 1 . . 11.277 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 2 70 2 1 . . 11.480 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 2 71 1 1 . . 10.827 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 2 71 2 1 . . 11.479 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 2 72 1 1 . . 11.328 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 2 72 2 1 . . 11.483 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 2 73 1 1 . . 11.148 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 2 73 2 1 . . 11.342 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 2 74 1 1 . . 10.827 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 2 74 2 1 . . 11.342 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 2 75 1 1 . . 10.294 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 2 75 2 1 . . 11.342 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 2 76 1 1 . . 10.292 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 2 76 2 1 . . 11.146 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 50637 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'peak list 1 2 3' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC/HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 4907.22705078 Hz . . . . . . 50637 3 2 . . N 15 15N . folded 1845.01794434 Hz . . . . . . 50637 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 50637 3 2 $software_2 . . 50637 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 50637 3 2 1.0 . . . 50637 3 3 1.0 . . . 50637 3 4 1.0 . . . 50637 3 5 1.0 . . . 50637 3 6 1.0 . . . 50637 3 7 1.0 . . . 50637 3 8 1.0 . . . 50637 3 9 1.0 . . . 50637 3 10 1.0 . . . 50637 3 11 1.0 . . . 50637 3 12 1.0 . . . 50637 3 13 1.0 . . . 50637 3 14 1.0 . . . 50637 3 15 1.0 . . . 50637 3 16 1.0 . . . 50637 3 17 1.0 . . . 50637 3 18 1.0 . . . 50637 3 19 1.0 . . . 50637 3 20 1.0 . . . 50637 3 21 1.0 . . . 50637 3 22 1.0 . . . 50637 3 23 1.0 . . . 50637 3 24 1.0 . . . 50637 3 25 1.0 . . . 50637 3 26 1.0 . . . 50637 3 27 1.0 . . . 50637 3 28 1.0 . . . 50637 3 29 1.0 . . . 50637 3 30 1.0 . . . 50637 3 31 1.0 . . . 50637 3 32 1.0 . . . 50637 3 33 1.0 . . . 50637 3 34 1.0 . . . 50637 3 35 1.0 . . . 50637 3 36 1.0 . . . 50637 3 37 1.0 . . . 50637 3 38 1.0 . . . 50637 3 39 1.0 . . . 50637 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 73396789248.0 . height 50637 3 1 6.05615448064e+11 . volume 50637 3 2 1.59530287104e+11 . height 50637 3 2 1.30959394406e+12 . volume 50637 3 3 1.57827710976e+11 . height 50637 3 3 1.28290251571e+12 . volume 50637 3 4 1.52183308288e+11 . height 50637 3 4 1.24526103757e+12 . volume 50637 3 5 15748636672.0 . height 50637 3 5 1.38202486784e+11 . volume 50637 3 6 95829917696.0 . height 50637 3 6 7.8759727104e+11 . volume 50637 3 7 2.61746343936e+11 . height 50637 3 7 2.08881883546e+12 . volume 50637 3 8 27999936512.0 . height 50637 3 8 2.49097242624e+11 . volume 50637 3 9 2.12592902144e+11 . height 50637 3 9 1.69596770714e+12 . volume 50637 3 10 1.75936208896e+11 . height 50637 3 10 1.40648162918e+12 . volume 50637 3 11 1.8535006208e+11 . height 50637 3 11 1.48699732378e+12 . volume 50637 3 12 2.36193447936e+11 . height 50637 3 12 1.85169163059e+12 . volume 50637 3 13 1.44496984064e+11 . height 50637 3 13 1.18336033587e+12 . volume 50637 3 14 41611870208.0 . height 50637 3 14 3.52455944192e+11 . volume 50637 3 15 60106563584.0 . height 50637 3 15 4.8707151872e+11 . volume 50637 3 16 79720144896.0 . height 50637 3 16 6.59421294592e+11 . volume 50637 3 17 74611834880.0 . height 50637 3 17 6.18749710336e+11 . volume 50637 3 18 53709971456.0 . height 50637 3 18 4.5440724992e+11 . volume 50637 3 19 1.62700951552e+11 . height 50637 3 19 1.36825058099e+12 . volume 50637 3 20 90005143552.0 . height 50637 3 20 7.7354934272e+11 . volume 50637 3 21 79366537216.0 . height 50637 3 21 6.93588156416e+11 . volume 50637 3 22 60984397824.0 . height 50637 3 22 5.3723908096e+11 . volume 50637 3 23 58164137984.0 . height 50637 3 23 5.13466847232e+11 . volume 50637 3 24 79780732928.0 . height 50637 3 24 6.7575414784e+11 . volume 50637 3 25 1.11868903424e+11 . height 50637 3 25 9.32562837504e+11 . volume 50637 3 26 78883373056.0 . height 50637 3 26 6.87343968256e+11 . volume 50637 3 27 2.37202079744e+11 . height 50637 3 27 2.04678697779e+12 . volume 50637 3 28 2.66459938816e+11 . height 50637 3 28 2.24970809344e+12 . volume 50637 3 29 2.76836876288e+11 . height 50637 3 29 2.32016202957e+12 . volume 50637 3 30 2.65057878016e+11 . height 50637 3 30 2.2320464855e+12 . volume 50637 3 31 42782363648.0 . height 50637 3 31 3.72751642624e+11 . volume 50637 3 32 78535311360.0 . height 50637 3 32 6.58060111872e+11 . volume 50637 3 33 50120130560.0 . height 50637 3 33 4.25517277184e+11 . volume 50637 3 34 52164608000.0 . height 50637 3 34 4.3305261056e+11 . volume 50637 3 35 96646602752.0 . height 50637 3 35 7.94018971648e+11 . volume 50637 3 36 67396210688.0 . height 50637 3 36 5.62643030016e+11 . volume 50637 3 37 1.41121224704e+11 . height 50637 3 37 1.14236176794e+12 . volume 50637 3 38 23681284096.0 . height 50637 3 38 2.0587190272e+11 . volume 50637 3 39 36847697920.0 . height 50637 3 39 3.12253407232e+11 . volume 50637 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 15.119 . 38.7198019805 . . . . . . . . . . . 50637 3 1 2 164.102 . 22.9858871199 . . . . . . . . . . . 50637 3 2 1 13.443 . 43.2375861513 . . . . . . . . . . . 50637 3 2 2 161.529 . 21.3885765538 . . . . . . . . . . . 50637 3 3 1 13.347 . 38.6681446166 . . . . . . . . . . . 50637 3 3 2 161.511 . 20.3820336333 . . . . . . . . . . . 50637 3 4 1 13.271 . 34.0780898068 . . . . . . . . . . . 50637 3 4 2 161.941 . 21.3326284823 . . . . . . . . . . . 50637 3 5 1 13.796 . 62.4965938527 . . . . . . . . . . . 50637 3 5 2 160.022 . 25.6489603342 . . . . . . . . . . . 50637 3 6 1 13.836 . 37.3471565453 . . . . . . . . . . . 50637 3 6 2 162.435 . 21.4707528612 . . . . . . . . . . . 50637 3 7 1 11.955 . 33.5323347238 . . . . . . . . . . . 50637 3 7 2 158.559 . 17.6561116272 . . . . . . . . . . . 50637 3 8 1 11.481 . 29.1345049125 . . . . . . . . . . . 50637 3 8 2 159.046 . 66.6964795008 . . . . . . . . . . . 50637 3 9 1 11.480 . 27.8289147093 . . . . . . . . . . . 50637 3 9 2 159.389 . 18.4080976959 . . . . . . . . . . . 50637 3 10 1 11.341 . 28.7120569506 . . . . . . . . . . . 50637 3 10 2 159.655 . 19.6021697541 . . . . . . . . . . . 50637 3 11 1 11.126 . 32.0839417116 . . . . . . . . . . . 50637 3 11 2 157.587 . 18.9426698339 . . . . . . . . . . . 50637 3 12 1 10.802 . 26.9090162667 . . . . . . . . . . . 50637 3 12 2 159.361 . 17.6316429375 . . . . . . . . . . . 50637 3 13 1 10.267 . 35.7809201716 . . . . . . . . . . . 50637 3 13 2 156.437 . 21.5605447045 . . . . . . . . . . . 50637 3 14 1 14.275 . 53.1120899517 . . . . . . . . . . . 50637 3 14 2 153.119 . 21.4307781703 . . . . . . . . . . . 50637 3 15 1 13.939 . 36.2006362537 . . . . . . . . . . . 50637 3 15 2 149.465 . 20.5904298895 . . . . . . . . . . . 50637 3 16 1 13.649 . 39.5332812863 . . . . . . . . . . . 50637 3 16 2 148.177 . 21.0260275523 . . . . . . . . . . . 50637 3 17 1 13.470 . 36.0070453153 . . . . . . . . . . . 50637 3 17 2 148.374 . 25.7125789275 . . . . . . . . . . . 50637 3 18 1 13.165 . 50.2345512625 . . . . . . . . . . . 50637 3 18 2 147.761 . 61.8708140021 . . . . . . . . . . . 50637 3 19 1 13.120 . 40.1308179096 . . . . . . . . . . . 50637 3 19 2 148.312 . 27.6584171111 . . . . . . . . . . . 50637 3 20 1 12.975 . 45.1924945182 . . . . . . . . . . . 50637 3 20 2 148.276 . 54.6310510802 . . . . . . . . . . . 50637 3 21 1 12.958 . 98.1575596647 . . . . . . . . . . . 50637 3 21 2 147.871 . 55.4922389866 . . . . . . . . . . . 50637 3 22 1 13.024 . 180.6608270560 . . . . . . . . . . . 50637 3 22 2 148.006 . 44.0476004691 . . . . . . . . . . . 50637 3 23 1 12.926 . 117.8452241460 . . . . . . . . . . . 50637 3 23 2 147.822 . 44.4294220004 . . . . . . . . . . . 50637 3 24 1 12.775 . 47.8188244399 . . . . . . . . . . . 50637 3 24 2 148.023 . 27.0493941733 . . . . . . . . . . . 50637 3 25 1 12.665 . 41.1811015256 . . . . . . . . . . . 50637 3 25 2 147.546 . 24.2720604259 . . . . . . . . . . . 50637 3 26 1 12.543 . 53.6176118955 . . . . . . . . . . . 50637 3 26 2 147.697 . 67.5415015762 . . . . . . . . . . . 50637 3 27 1 12.559 . 41.0936813713 . . . . . . . . . . . 50637 3 27 2 147.257 . 32.0315493145 . . . . . . . . . . . 50637 3 28 1 12.548 . 41.1843301109 . . . . . . . . . . . 50637 3 28 2 147.213 . 27.8623045301 . . . . . . . . . . . 50637 3 29 1 12.554 . 39.2680405907 . . . . . . . . . . . 50637 3 29 2 147.157 . 26.9697747065 . . . . . . . . . . . 50637 3 30 1 12.563 . 40.8413550166 . . . . . . . . . . . 50637 3 30 2 147.157 . 26.7877716437 . . . . . . . . . . . 50637 3 31 1 12.417 . 51.1296144339 . . . . . . . . . . . 50637 3 31 2 148.119 . 30.3423849368 . . . . . . . . . . . 50637 3 32 1 12.246 . 38.1258664715 . . . . . . . . . . . 50637 3 32 2 147.555 . 24.3095607549 . . . . . . . . . . . 50637 3 33 1 12.089 . 50.7041862395 . . . . . . . . . . . 50637 3 33 2 146.423 . 24.8866919173 . . . . . . . . . . . 50637 3 34 1 11.957 . 49.2478459406 . . . . . . . . . . . 50637 3 34 2 146.769 . 24.2705208229 . . . . . . . . . . . 50637 3 35 1 11.763 . 37.0723542703 . . . . . . . . . . . 50637 3 35 2 146.253 . 22.6514083794 . . . . . . . . . . . 50637 3 36 1 11.303 . 38.8413706327 . . . . . . . . . . . 50637 3 36 2 143.186 . 24.2845971928 . . . . . . . . . . . 50637 3 37 1 11.383 . 36.4174481706 . . . . . . . . . . . 50637 3 37 2 144.745 . 20.2136670537 . . . . . . . . . . . 50637 3 38 1 11.216 . 51.2950173396 . . . . . . . . . . . 50637 3 38 2 146.285 . 27.5699999132 . . . . . . . . . . . 50637 3 39 1 10.581 . 47.1480237667 . . . . . . . . . . . 50637 3 39 2 146.090 . 25.6558335617 . . . . . . . . . . . 50637 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2 . . 15.119 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 3 1 2 2 . . 164.102 . . 2 . 1 1 10 U N3 . . . . . . . . . . 4 . 50637 3 2 1 2 . . 13.443 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 3 2 2 2 . . 161.529 . . 2 . 1 1 42 U N3 . . . . . . . . . . 8 . 50637 3 3 1 2 . . 13.347 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 3 3 2 2 . . 161.511 . . 2 . 1 1 45 U N3 . . . . . . . . . . 10 . 50637 3 4 1 2 . . 13.271 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 3 4 2 2 . . 161.941 . . 2 . 1 1 28 U N3 . . . . . . . . . . 12 . 50637 3 5 1 2 . . 13.796 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 3 5 2 2 . . 160.022 . . 2 . 1 1 63 U N3 . . . . . . . . . . 6 . 50637 3 6 1 1 . . 13.836 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 3 6 2 1 . . 162.435 . . 2 . 1 1 67 U N3 . . . . . . . . . . 1 . 50637 3 7 1 2 . . 11.955 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 3 7 2 2 . . 158.559 . . 2 . 1 1 44 U N3 . . . . . . . . . . 14 . 50637 3 8 1 2 . . 11.481 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 3 8 2 2 . . 159.046 . . 2 . 1 1 47 U N3 . . . . . . . . . . 16 . 50637 3 9 1 2 . . 11.480 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 3 9 2 2 . . 159.389 . . 2 . 1 1 49 U N3 . . . . . . . . . . 18 . 50637 3 10 1 2 . . 11.341 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 3 10 2 2 . . 159.655 . . 2 . 1 1 52 U N3 . . . . . . . . . . 19 . 50637 3 11 1 2 . . 11.126 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 3 11 2 2 . . 157.587 . . 2 . 1 1 15 U N3 . . . . . . . . . . 22 . 50637 3 12 1 2 . . 10.802 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 3 12 2 2 . . 159.361 . . 2 . 1 1 25 U N3 . . . . . . . . . . 24 . 50637 3 13 1 2 . . 10.267 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 3 13 2 2 . . 156.437 . . 2 . 1 1 53 U N3 . . . . . . . . . . 26 . 50637 3 14 1 2 . . 14.275 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 3 14 2 2 . . 153.119 . . 2 . 1 1 95 G N1 . . . . . . . . . . 28 . 50637 3 15 1 2 . . 13.939 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 3 15 2 2 . . 149.465 . . 2 . 1 1 24 G N1 . . . . . . . . . . 30 . 50637 3 16 1 2 . . 13.649 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 3 16 2 2 . . 148.177 . . 2 . 1 1 33 G N1 . . . . . . . . . . 32 . 50637 3 17 1 2 . . 13.470 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 3 17 2 2 . . 148.374 . . 2 . 1 1 23 G N1 . . . . . . . . . . 34 . 50637 3 18 1 2 . . 13.165 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 3 18 2 2 . . 147.761 . . 2 . 1 1 89 G N1 . . . . . . . . . . 36 . 50637 3 19 1 2 . . 13.120 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 3 19 2 2 . . 148.312 . . 2 . 1 1 79 G N1 . . . . . . . . . . 38 . 50637 3 20 1 2 . . 12.975 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 3 20 2 2 . . 148.276 . . 2 . 1 1 1 G N1 . . . . . . . . . . 42 . 50637 3 21 1 2 . . 12.958 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 3 21 2 2 . . 147.871 . . 2 . 1 1 55 G N1 . . . . . . . . . . 44 . 50637 3 22 1 2 . . 13.024 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 3 22 2 2 . . 148.006 . . 2 . 1 1 71 G N1 . . . . . . . . . . 40 . 50637 3 23 1 2 . . 12.926 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 3 23 2 2 . . 147.822 . . 2 . 1 1 99 G N1 . . . . . . . . . . 46 . 50637 3 24 1 2 . . 12.775 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 3 24 2 2 . . 148.023 . . 2 . 1 1 60 G N1 . . . . . . . . . . 48 . 50637 3 25 1 2 . . 12.665 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 3 25 2 2 . . 147.546 . . 2 . 1 1 43 G N1 . . . . . . . . . . 50 . 50637 3 26 1 2 . . 12.543 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 3 26 2 2 . . 147.697 . . 2 . 1 1 54 G N1 . . . . . . . . . . 52 . 50637 3 27 1 2 . . 12.559 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 3 27 2 2 . . 147.257 . . 2 . 1 1 81 G N1 . . . . . . . . . . 60 . 50637 3 28 1 2 . . 12.548 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 3 28 2 2 . . 147.213 . . 2 . 1 1 5 G N1 . . . . . . . . . . 58 . 50637 3 29 1 2 . . 12.554 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 3 29 2 2 . . 147.157 . . 2 . 1 1 6 G N1 . . . . . . . . . . 56 . 50637 3 30 1 2 . . 12.563 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 3 30 2 2 . . 147.157 . . 2 . 1 1 78 G N1 . . . . . . . . . . 54 . 50637 3 31 1 2 . . 12.417 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 3 31 2 2 . . 148.119 . . 2 . 1 1 66 G N1 . . . . . . . . . . 62 . 50637 3 32 1 2 . . 12.246 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 3 32 2 2 . . 147.555 . . 2 . 1 1 61 G N1 . . . . . . . . . . 64 . 50637 3 33 1 2 . . 12.089 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 3 33 2 2 . . 146.423 . . 2 . 1 1 4 G N1 . . . . . . . . . . 66 . 50637 3 34 1 2 . . 11.957 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 3 34 2 2 . . 146.769 . . 2 . 1 1 68 G N1 . . . . . . . . . . 68 . 50637 3 35 1 2 . . 11.763 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 3 35 2 2 . . 146.253 . . 2 . 1 1 58 G N1 . . . . . . . . . . 70 . 50637 3 36 1 2 . . 11.303 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 3 36 2 2 . . 143.186 . . 2 . 1 1 27 G N1 . . . . . . . . . . 72 . 50637 3 37 1 2 . . 11.383 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 3 37 2 2 . . 144.745 . . 2 . 1 1 30 G N1 . . . . . . . . . . 74 . 50637 3 38 1 2 . . 11.216 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 3 38 2 2 . . 146.285 . . 2 . 1 1 48 G N1 . . . . . . . . . . 76 . 50637 3 39 1 1 . . 10.581 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 3 39 2 1 . . 146.090 . . 2 . 1 1 74 G N1 . . . . . . . . . . 78 . 50637 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 50637 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'peak list 1 2 3 4' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 4203.50439453 Hz . . . . . . 50637 4 2 . . H 1 1H . folded 4203.28808594 Hz . . . . . . 50637 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 50637 4 2 $software_2 . . 50637 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 50637 4 2 1.0 . . . 50637 4 3 1.0 . . . 50637 4 4 1.0 . . . 50637 4 5 1.0 . . . 50637 4 6 1.0 . . . 50637 4 7 1.0 . . . 50637 4 8 1.0 . . . 50637 4 9 1.0 . . . 50637 4 10 1.0 . . . 50637 4 11 1.0 . . . 50637 4 12 1.0 . . . 50637 4 13 1.0 . . . 50637 4 14 1.0 . . . 50637 4 15 1.0 . . . 50637 4 16 1.0 . . . 50637 4 17 1.0 . . . 50637 4 18 1.0 . . . 50637 4 19 1.0 . . . 50637 4 20 1.0 . . . 50637 4 21 1.0 . . . 50637 4 22 1.0 . . . 50637 4 23 1.0 . . . 50637 4 24 1.0 . . . 50637 4 25 1.0 . . . 50637 4 26 1.0 . . . 50637 4 27 1.0 . . . 50637 4 28 1.0 . . . 50637 4 29 1.0 . . . 50637 4 30 1.0 . . . 50637 4 31 1.0 . . . 50637 4 32 1.0 . . . 50637 4 33 1.0 . . . 50637 4 34 1.0 . . . 50637 4 35 1.0 . . . 50637 4 36 1.0 . . . 50637 4 37 1.0 . . . 50637 4 38 1.0 . . . 50637 4 39 1.0 . . . 50637 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 55352032.000 . height 50637 4 1 471957096.000 . volume 50637 4 2 89814160.000 . height 50637 4 2 763501896.000 . volume 50637 4 3 8868531.000 . height 50637 4 3 79492016.000 . volume 50637 4 4 22199804.000 . height 50637 4 4 195074230.000 . volume 50637 4 5 50096864.000 . height 50637 4 5 432265956.000 . volume 50637 4 6 86848232.000 . height 50637 4 6 744927544.000 . volume 50637 4 7 152350464.000 . height 50637 4 7 1330395352.000 . volume 50637 4 8 332553504.000 . height 50637 4 8 2835817216.000 . volume 50637 4 9 97287528.000 . height 50637 4 9 831674160.000 . volume 50637 4 10 108302152.000 . height 50637 4 10 910856992.000 . volume 50637 4 11 110738576.000 . height 50637 4 11 975775248.000 . volume 50637 4 12 365480768.000 . height 50637 4 12 3093834112.000 . volume 50637 4 13 41885932.000 . height 50637 4 13 367410432.000 . volume 50637 4 14 149895088.000 . height 50637 4 14 1295216624.000 . volume 50637 4 15 113810144.000 . height 50637 4 15 992121696.000 . volume 50637 4 16 39749648.000 . height 50637 4 16 350843890.000 . volume 50637 4 17 85058912.000 . height 50637 4 17 732594392.000 . volume 50637 4 18 176215952.000 . height 50637 4 18 1496539936.000 . volume 50637 4 19 596579584.000 . height 50637 4 19 5022990368.000 . volume 50637 4 20 613611840.000 . height 50637 4 20 5166353984.000 . volume 50637 4 21 610502912.000 . height 50637 4 21 5150590464.000 . volume 50637 4 22 535081408.000 . height 50637 4 22 4562767808.000 . volume 50637 4 23 469012864.000 . height 50637 4 23 4001952480.000 . volume 50637 4 24 47457012.000 . height 50637 4 24 413637092.000 . volume 50637 4 25 128179808.000 . height 50637 4 25 1091731648.000 . volume 50637 4 26 99979528.000 . height 50637 4 26 855799960.000 . volume 50637 4 27 545019008.000 . height 50637 4 27 4567218624.000 . volume 50637 4 28 545019008.000 . height 50637 4 28 4567218624.000 . volume 50637 4 29 166706080.000 . height 50637 4 29 1402998400.000 . volume 50637 4 30 306260544.000 . height 50637 4 30 2527396544.000 . volume 50637 4 31 304232768.000 . height 50637 4 31 2510222336.000 . volume 50637 4 32 226174400.000 . height 50637 4 32 1906584400.000 . volume 50637 4 33 266145824.000 . height 50637 4 33 2217110256.000 . volume 50637 4 34 31369284.000 . height 50637 4 34 276523988.000 . volume 50637 4 35 3926136.750 . height 50637 4 35 34372086.500 . volume 50637 4 36 154061936.000 . height 50637 4 36 1288202608.000 . volume 50637 4 37 273400480.000 . height 50637 4 37 2251238112.000 . volume 50637 4 38 89499728.000 . height 50637 4 38 764854640.000 . volume 50637 4 39 1443801.375 . height 50637 4 39 13376412.750 . volume 50637 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 15.120 . 62.1388520192 . . . . . . . . . . . 50637 4 1 2 15.118 . 31.4266755680 . . . . . . . . . . . 50637 4 2 1 13.837 . 57.9407523915 . . . . . . . . . . . 50637 4 2 2 13.836 . 32.3895390084 . . . . . . . . . . . 50637 4 3 1 13.796 . 84.2335804846 . . . . . . . . . . . 50637 4 3 2 13.795 . 65.4558391400 . . . . . . . . . . . 50637 4 4 1 14.275 . 80.9147676463 . . . . . . . . . . . 50637 4 4 2 14.275 . 40.5438275742 . . . . . . . . . . . 50637 4 5 1 13.939 . 69.3496715327 . . . . . . . . . . . 50637 4 5 2 13.939 . 30.6771471019 . . . . . . . . . . . 50637 4 6 1 13.649 . 64.6440489196 . . . . . . . . . . . 50637 4 6 2 13.649 . 35.6638210816 . . . . . . . . . . . 50637 4 7 1 13.470 . 70.0033191196 . . . . . . . . . . . 50637 4 7 2 13.469 . 51.3539999758 . . . . . . . . . . . 50637 4 8 1 13.443 . 61.7776275519 . . . . . . . . . . . 50637 4 8 2 13.443 . 32.8614091494 . . . . . . . . . . . 50637 4 9 1 13.348 . 65.6992348070 . . . . . . . . . . . 50637 4 9 2 13.347 . 33.4526127655 . . . . . . . . . . . 50637 4 10 1 13.271 . 54.4275009618 . . . . . . . . . . . 50637 4 10 2 13.271 . 31.4489031352 . . . . . . . . . . . 50637 4 11 1 13.165 . 82.6713933612 . . . . . . . . . . . 50637 4 11 2 13.165 . 64.9706821292 . . . . . . . . . . . 50637 4 12 1 13.121 . 57.4962219444 . . . . . . . . . . . 50637 4 12 2 13.121 . 34.4948248954 . . . . . . . . . . . 50637 4 13 1 13.024 . 96.3554179390 . . . . . . . . . . . 50637 4 13 2 13.024 . 99.8484668970 . . . . . . . . . . . 50637 4 14 1 12.975 . 70.6270530770 . . . . . . . . . . . 50637 4 14 2 12.974 . 40.6722259231 . . . . . . . . . . . 50637 4 15 1 12.958 . 75.0224087428 . . . . . . . . . . . 50637 4 15 2 12.958 . 50.7528622514 . . . . . . . . . . . 50637 4 16 1 12.926 . 97.5879986057 . . . . . . . . . . . 50637 4 16 2 12.925 . 72.9243017088 . . . . . . . . . . . 50637 4 17 1 12.775 . 66.8781100739 . . . . . . . . . . . 50637 4 17 2 12.775 . 35.0703822911 . . . . . . . . . . . 50637 4 18 1 12.665 . 59.3407102500 . . . . . . . . . . . 50637 4 18 2 12.665 . 32.7741131733 . . . . . . . . . . . 50637 4 19 1 12.563 . 54.3159161672 . . . . . . . . . . . 50637 4 19 2 12.563 . 35.6244571777 . . . . . . . . . . . 50637 4 20 1 12.559 . 54.3857610137 . . . . . . . . . . . 50637 4 20 2 12.559 . 34.9002606876 . . . . . . . . . . . 50637 4 21 1 12.554 . 54.9567635034 . . . . . . . . . . . 50637 4 21 2 12.554 . 35.0323843271 . . . . . . . . . . . 50637 4 22 1 12.548 . 58.4247966560 . . . . . . . . . . . 50637 4 22 2 12.548 . 36.5627337002 . . . . . . . . . . . 50637 4 23 1 12.543 . 58.5071634869 . . . . . . . . . . . 50637 4 23 2 12.543 . 39.7744308916 . . . . . . . . . . . 50637 4 24 1 12.418 . 76.3462607627 . . . . . . . . . . . 50637 4 24 2 12.418 . 41.6025551590 . . . . . . . . . . . 50637 4 25 1 12.246 . 61.5575188924 . . . . . . . . . . . 50637 4 25 2 12.246 . 34.2637327027 . . . . . . . . . . . 50637 4 26 1 12.089 . 61.6190157492 . . . . . . . . . . . 50637 4 26 2 12.088 . 41.0422714547 . . . . . . . . . . . 50637 4 27 1 11.957 . 51.7781273241 . . . . . . . . . . . 50637 4 27 2 11.956 . 29.6972715012 . . . . . . . . . . . 50637 4 28 1 11.955 . 51.7781273241 . . . . . . . . . . . 50637 4 28 2 11.955 . 29.6972715012 . . . . . . . . . . . 50637 4 29 1 11.763 . 55.4395555695 . . . . . . . . . . . 50637 4 29 2 11.763 . 32.6814776140 . . . . . . . . . . . 50637 4 30 1 11.480 . 48.0298799867 . . . . . . . . . . . 50637 4 30 2 11.480 . 25.2994417869 . . . . . . . . . . . 50637 4 31 1 11.481 . 47.8843467011 . . . . . . . . . . . 50637 4 31 2 11.481 . 25.4228730817 . . . . . . . . . . . 50637 4 32 1 11.383 . 53.4819520046 . . . . . . . . . . . 50637 4 32 2 11.383 . 44.5626710594 . . . . . . . . . . . 50637 4 33 1 11.341 . 50.8698660539 . . . . . . . . . . . 50637 4 33 2 11.341 . 32.3697949683 . . . . . . . . . . . 50637 4 34 1 11.303 . 73.2424782236 . . . . . . . . . . . 50637 4 34 2 11.303 . 78.7643155856 . . . . . . . . . . . 50637 4 35 1 11.216 . 62.2459497694 . . . . . . . . . . . 50637 4 35 2 11.216 . 227.7322289880 . . . . . . . . . . . 50637 4 36 1 11.126 . 50.1115903305 . . . . . . . . . . . 50637 4 36 2 11.126 . 29.1109107628 . . . . . . . . . . . 50637 4 37 1 10.802 . 48.2399710587 . . . . . . . . . . . 50637 4 37 2 10.802 . 24.6470192288 . . . . . . . . . . . 50637 4 38 1 10.266 . 61.0480132595 . . . . . . . . . . . 50637 4 38 2 10.266 . 30.5607938592 . . . . . . . . . . . 50637 4 39 1 10.581 . 132.7196781040 . . . . . . . . . . . 50637 4 39 2 10.580 . 43.3559252619 . . . . . . . . . . . 50637 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 15.120 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 4 1 2 1 . . 15.118 . . 2 . 1 1 10 U H3 . . . . . . . . . . 3 . 50637 4 2 1 1 . . 13.837 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 4 2 2 1 . . 13.836 . . 2 . 1 1 67 U H3 . . . . . . . . . . 2 . 50637 4 3 1 1 . . 13.796 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 4 3 2 1 . . 13.795 . . 2 . 1 1 63 U H3 . . . . . . . . . . 5 . 50637 4 4 1 1 . . 14.275 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 4 4 2 1 . . 14.275 . . 2 . 1 1 95 G H1 . . . . . . . . . . 27 . 50637 4 5 1 1 . . 13.939 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 4 5 2 1 . . 13.939 . . 2 . 1 1 24 G H1 . . . . . . . . . . 29 . 50637 4 6 1 1 . . 13.649 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 4 6 2 1 . . 13.649 . . 2 . 1 1 33 G H1 . . . . . . . . . . 31 . 50637 4 7 1 1 . . 13.470 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 4 7 2 1 . . 13.469 . . 2 . 1 1 23 G H1 . . . . . . . . . . 33 . 50637 4 8 1 1 . . 13.443 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 4 8 2 1 . . 13.443 . . 2 . 1 1 42 U H3 . . . . . . . . . . 7 . 50637 4 9 1 1 . . 13.348 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 4 9 2 1 . . 13.347 . . 2 . 1 1 45 U H3 . . . . . . . . . . 9 . 50637 4 10 1 1 . . 13.271 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 4 10 2 1 . . 13.271 . . 2 . 1 1 28 U H3 . . . . . . . . . . 11 . 50637 4 11 1 1 . . 13.165 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 4 11 2 1 . . 13.165 . . 2 . 1 1 89 G H1 . . . . . . . . . . 35 . 50637 4 12 1 1 . . 13.121 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 4 12 2 1 . . 13.121 . . 2 . 1 1 79 G H1 . . . . . . . . . . 37 . 50637 4 13 1 1 . . 13.024 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 4 13 2 1 . . 13.024 . . 2 . 1 1 71 G H1 . . . . . . . . . . 39 . 50637 4 14 1 1 . . 12.975 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 4 14 2 1 . . 12.974 . . 2 . 1 1 1 G H1 . . . . . . . . . . 41 . 50637 4 15 1 1 . . 12.958 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 4 15 2 1 . . 12.958 . . 2 . 1 1 55 G H1 . . . . . . . . . . 43 . 50637 4 16 1 1 . . 12.926 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 4 16 2 1 . . 12.925 . . 2 . 1 1 99 G H1 . . . . . . . . . . 45 . 50637 4 17 1 1 . . 12.775 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 4 17 2 1 . . 12.775 . . 2 . 1 1 60 G H1 . . . . . . . . . . 47 . 50637 4 18 1 1 . . 12.665 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 4 18 2 1 . . 12.665 . . 2 . 1 1 43 G H1 . . . . . . . . . . 49 . 50637 4 19 1 1 . . 12.563 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 4 19 2 1 . . 12.563 . . 2 . 1 1 78 G H1 . . . . . . . . . . 53 . 50637 4 20 1 1 . . 12.559 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 4 20 2 1 . . 12.559 . . 2 . 1 1 81 G H1 . . . . . . . . . . 59 . 50637 4 21 1 1 . . 12.554 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 4 21 2 1 . . 12.554 . . 2 . 1 1 6 G H1 . . . . . . . . . . 55 . 50637 4 22 1 1 . . 12.548 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 4 22 2 1 . . 12.548 . . 2 . 1 1 5 G H1 . . . . . . . . . . 57 . 50637 4 23 1 1 . . 12.543 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 4 23 2 1 . . 12.543 . . 2 . 1 1 54 G H1 . . . . . . . . . . 51 . 50637 4 24 1 1 . . 12.418 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 4 24 2 1 . . 12.418 . . 2 . 1 1 66 G H1 . . . . . . . . . . 61 . 50637 4 25 1 1 . . 12.246 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 4 25 2 1 . . 12.246 . . 2 . 1 1 61 G H1 . . . . . . . . . . 63 . 50637 4 26 1 1 . . 12.089 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 4 26 2 1 . . 12.088 . . 2 . 1 1 4 G H1 . . . . . . . . . . 65 . 50637 4 27 1 1 . . 11.957 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 4 27 2 1 . . 11.956 . . 2 . 1 1 68 G H1 . . . . . . . . . . 67 . 50637 4 28 1 1 . . 11.955 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 4 28 2 1 . . 11.955 . . 2 . 1 1 44 U H3 . . . . . . . . . . 13 . 50637 4 29 1 1 . . 11.763 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 4 29 2 1 . . 11.763 . . 2 . 1 1 58 G H1 . . . . . . . . . . 69 . 50637 4 30 1 1 . . 11.480 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 4 30 2 1 . . 11.480 . . 2 . 1 1 49 U H3 . . . . . . . . . . 17 . 50637 4 31 1 1 . . 11.481 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 4 31 2 1 . . 11.481 . . 2 . 1 1 47 U H3 . . . . . . . . . . 15 . 50637 4 32 1 1 . . 11.383 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 4 32 2 1 . . 11.383 . . 2 . 1 1 30 G H1 . . . . . . . . . . 73 . 50637 4 33 1 1 . . 11.341 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 4 33 2 1 . . 11.341 . . 2 . 1 1 52 U H3 . . . . . . . . . . 20 . 50637 4 34 1 1 . . 11.303 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 4 34 2 1 . . 11.303 . . 2 . 1 1 27 G H1 . . . . . . . . . . 71 . 50637 4 35 1 1 . . 11.216 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 4 35 2 1 . . 11.216 . . 2 . 1 1 48 G H1 . . . . . . . . . . 75 . 50637 4 36 1 1 . . 11.126 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 4 36 2 1 . . 11.126 . . 2 . 1 1 15 U H3 . . . . . . . . . . 21 . 50637 4 37 1 1 . . 10.802 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 4 37 2 1 . . 10.802 . . 2 . 1 1 25 U H3 . . . . . . . . . . 23 . 50637 4 38 1 1 . . 10.266 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 4 38 2 1 . . 10.266 . . 2 . 1 1 53 U H3 . . . . . . . . . . 25 . 50637 4 39 1 1 . . 10.581 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 4 39 2 1 . . 10.580 . . 2 . 1 1 74 G H1 . . . . . . . . . . 77 . 50637 4 stop_ save_