data_16275 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16275 _Entry.Title ; Apelin17 bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-05 _Entry.Accession_date 2009-05-05 _Entry.Last_release_date 2015-04-23 _Entry.Original_release_date 2015-04-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 David Langelaan . N. . 16275 2 Jan Rainey . K. . 16275 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16275 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Apelin17 . 16275 'Micelle bound' . 16275 'NMR Ensemble' . 16275 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16275 spectral_peak_list 4 16275 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 16275 '15N chemical shifts' 13 16275 '1H chemical shifts' 134 16275 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 3 . . 2009-11-05 2009-05-05 update author 'update entry title' 16275 2 . . 2009-08-28 2009-05-05 update BMRB 'complete entry citation' 16275 1 . . 2009-08-04 2009-05-05 original author 'original release' 16275 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20029 Apelin17-35C 16275 BMRB 20030 'Apelin17_5C confA' 16275 BMRB 20031 'Apelin17_5C confB' 16275 BMRB 20082 'Apelin17 bound to SDS micelles' 16275 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16275 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19708686 _Citation.Full_citation . _Citation.Title ; Headgroup-Dependent Membrane Catalysis of Apelin-Receptor Interactions Is Likely ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B.' _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 10465 _Citation.Page_last 10471 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 David Langelaan . N. . 16275 1 2 Jan Rainey . K. . 16275 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16275 _Assembly.ID 1 _Assembly.Name Apelin-17 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Apelin-17 1 $Apelin-17 A . yes native yes no . . . 16275 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cardiovascular regulation' 16275 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Apelin-17 _Entity.Sf_category entity _Entity.Sf_framecode Apelin-17 _Entity.Entry_ID 16275 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Apelin-17 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KFRRQRPRLSHKGPMPF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 20029 . Apelin_17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 16275 1 2 no BMRB 20030 . Apelin_17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 16275 1 3 no BMRB 20031 . Apelin_17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 16275 1 4 no BMRB 20082 . Apelin-17 . . . . . 100.00 17 100.00 100.00 8.87e-02 . . . . 16275 1 5 no DBJ BAA84974 . "preproapelin [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 16275 1 6 no DBJ BAA84975 . "preproapelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 16275 1 7 no DBJ BAA84976 . "preproapelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 8 no DBJ BAA84977 . "preproapelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 16275 1 9 no DBJ BAC31156 . "unnamed protein product [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 10 no EMBL CAC83678 . "preproapelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 11 no GB AAF25814 . "apelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 16275 1 12 no GB AAF25815 . "apelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 16275 1 13 no GB AAH20015 . "Apelin [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 14 no GB AAH21104 . "Apelin [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 16275 1 15 no GB AAH80843 . "Apelin [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 16275 1 16 no REF NP_001177797 . "apelin precursor [Macaca mulatta]" . . . . . 100.00 77 100.00 100.00 4.22e-02 . . . . 16275 1 17 no REF NP_038940 . "apelin precursor [Mus musculus]" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 18 no REF NP_059109 . "apelin preproprotein [Homo sapiens]" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 16275 1 19 no REF NP_113800 . "apelin preproprotein [Rattus norvegicus]" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 16275 1 20 no REF NP_776928 . "apelin precursor [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 16275 1 21 no SP Q9R0R3 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 3.64e-02 . . . . 16275 1 22 no SP Q9R0R4 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 3.21e-02 . . . . 16275 1 23 no SP Q9TUI9 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 16275 1 24 no SP Q9ULZ1 . "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" . . . . . 100.00 77 100.00 100.00 4.14e-02 . . . . 16275 1 25 no TPG DAA13389 . "TPA: apelin precursor [Bos taurus]" . . . . . 100.00 77 100.00 100.00 4.10e-02 . . . . 16275 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 16275 1 2 . PHE . 16275 1 3 . ARG . 16275 1 4 . ARG . 16275 1 5 . GLN . 16275 1 6 . ARG . 16275 1 7 . PRO . 16275 1 8 . ARG . 16275 1 9 . LEU . 16275 1 10 . SER . 16275 1 11 . HIS . 16275 1 12 . LYS . 16275 1 13 . GLY . 16275 1 14 . PRO . 16275 1 15 . MET . 16275 1 16 . PRO . 16275 1 17 . PHE . 16275 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 . LYS 1 1 16275 1 . PHE 2 2 16275 1 . ARG 3 3 16275 1 . ARG 4 4 16275 1 . GLN 5 5 16275 1 . ARG 6 6 16275 1 . PRO 7 7 16275 1 . ARG 8 8 16275 1 . LEU 9 9 16275 1 . SER 10 10 16275 1 . HIS 11 11 16275 1 . LYS 12 12 16275 1 . GLY 13 13 16275 1 . PRO 14 14 16275 1 . MET 15 15 16275 1 . PRO 16 16 16275 1 . PHE 17 17 16275 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16275 _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 $Apelin-17 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 16275 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16275 _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 $Apelin-17 . 'chemical synthesis' . . . . . . . . . . . . . . . . 16275 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16275 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Apelin-17 'natural abundance' . . 1 $Apelin-17 . . 0.5 . . mM . . . . 16275 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16275 1 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 16275 1 4 'Sodium Azide' 'natural abundance' . . . . . . 1 . . mM . . . . 16275 1 5 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16275 1 6 'Dodecyl phosphocholine' 'natural abundance' . . . . . . 94 . . mM . . . . 16275 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 16275 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 21 . mM 16275 1 pH 5 . pH 16275 1 temperature 308 . K 16275 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16275 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details 'Used for structure determination' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16275 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16275 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16275 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16275 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16275 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16275 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16275 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16275 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16275 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16275 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16275 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16275 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 'with cryoprobe' . . 16275 1 2 spectrometer_2 Bruker Avance . 500 . . . 16275 1 3 spectrometer_3 Bruker Avance . 700 'with cryoprobe' . . 16275 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16275 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16275 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16275 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16275 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16275 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16275 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . . . . . 16275 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16275 1 N 15 DSS nitrogen . . . . ppm 0 external direct 1 . . . . . . . . . 16275 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16275 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16275 1 2 '2D 1H-13C HSQC' . . . 16275 1 3 '2D 1H-1H TOCSY' . . . 16275 1 4 '2D 1H-1H NOESY' . . . 16275 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 LYS HA H 1 3.978 0.020 . 1 . . . . 1 K HA . 16275 1 2 . 1 1 1 1 LYS HB2 H 1 1.829 0.020 . 2 . . . . 1 K HB . 16275 1 3 . 1 1 1 1 LYS HB3 H 1 1.829 0.020 . 2 . . . . 1 K HB . 16275 1 4 . 1 1 1 1 LYS HD2 H 1 1.667 0.020 . 2 . . . . 1 K HD . 16275 1 5 . 1 1 1 1 LYS HD3 H 1 1.667 0.020 . 2 . . . . 1 K HD . 16275 1 6 . 1 1 1 1 LYS HE2 H 1 2.968 0.020 . 2 . . . . 1 K HE . 16275 1 7 . 1 1 1 1 LYS HE3 H 1 2.968 0.020 . 2 . . . . 1 K HE . 16275 1 8 . 1 1 1 1 LYS HG2 H 1 1.371 0.020 . 2 . . . . 1 K HG . 16275 1 9 . 1 1 1 1 LYS HG3 H 1 1.371 0.020 . 2 . . . . 1 K HG . 16275 1 10 . 1 1 1 1 LYS CA C 13 55.148 0.050 . 1 . . . . 1 K CA . 16275 1 11 . 1 1 1 1 LYS CB C 13 32.779 0.050 . 1 . . . . 1 K CB . 16275 1 12 . 1 1 1 1 LYS CD C 13 28.545 0.050 . 1 . . . . 1 K CD . 16275 1 13 . 1 1 1 1 LYS CE C 13 41.392 0.050 . 1 . . . . 1 K CE . 16275 1 14 . 1 1 1 1 LYS CG C 13 23.496 0.050 . 1 . . . . 1 K CG . 16275 1 15 . 1 1 2 2 PHE H H 1 8.328 0.020 . 1 . . . . 2 F HN . 16275 1 16 . 1 1 2 2 PHE HA H 1 4.621 0.020 . 1 . . . . 2 F HA . 16275 1 17 . 1 1 2 2 PHE HB2 H 1 3.087 0.020 . 2 . . . . 2 F HB . 16275 1 18 . 1 1 2 2 PHE HB3 H 1 3.087 0.020 . 2 . . . . 2 F HB . 16275 1 19 . 1 1 2 2 PHE HD1 H 1 7.288 0.020 . 3 . . . . 2 F HD . 16275 1 20 . 1 1 2 2 PHE HD2 H 1 7.288 0.020 . 3 . . . . 2 F HD . 16275 1 21 . 1 1 2 2 PHE HE1 H 1 7.280 0.020 . 3 . . . . 2 F HE . 16275 1 22 . 1 1 2 2 PHE HE2 H 1 7.280 0.020 . 3 . . . . 2 F HE . 16275 1 23 . 1 1 2 2 PHE HZ H 1 7.229 0.020 . 1 . . . . 2 F HZ . 16275 1 24 . 1 1 2 2 PHE CA C 13 58.187 0.050 . 1 . . . . 2 F CA . 16275 1 25 . 1 1 2 2 PHE CB C 13 39.070 0.050 . 1 . . . . 2 F CB . 16275 1 26 . 1 1 2 2 PHE CD1 C 13 131.505 0.050 . 3 . . . . 2 F CD . 16275 1 27 . 1 1 2 2 PHE CD2 C 13 131.505 0.050 . 3 . . . . 2 F CD . 16275 1 28 . 1 1 2 2 PHE CE1 C 13 130.657 0.185 . 3 . . . . 2 F CE . 16275 1 29 . 1 1 2 2 PHE CE2 C 13 130.657 0.185 . 3 . . . . 2 F CE . 16275 1 30 . 1 1 2 2 PHE CZ C 13 129.049 0.185 . 1 . . . . 2 F CZ . 16275 1 31 . 1 1 2 2 PHE N N 15 122.999 0.050 . 1 . . . . 2 F N . 16275 1 32 . 1 1 3 3 ARG H H 1 8.326 0.020 . 1 . . . . 3 R HN . 16275 1 33 . 1 1 3 3 ARG HA H 1 4.276 0.020 . 1 . . . . 3 R HA . 16275 1 34 . 1 1 3 3 ARG HB2 H 1 1.767 0.020 . 2 . . . . 3 R HB2 . 16275 1 35 . 1 1 3 3 ARG HB3 H 1 1.690 0.020 . 2 . . . . 3 R HB3 . 16275 1 36 . 1 1 3 3 ARG HD2 H 1 3.153 0.020 . 2 . . . . 3 R HD . 16275 1 37 . 1 1 3 3 ARG HD3 H 1 3.153 0.020 . 2 . . . . 3 R HD . 16275 1 38 . 1 1 3 3 ARG HE H 1 7.305 0.020 . 1 . . . . 3 R HE . 16275 1 39 . 1 1 3 3 ARG HG2 H 1 1.584 0.020 . 2 . . . . 3 R HG2 . 16275 1 40 . 1 1 3 3 ARG HG3 H 1 1.534 0.020 . 2 . . . . 3 R HG3 . 16275 1 41 . 1 1 3 3 ARG CA C 13 55.413 0.050 . 1 . . . . 3 R CA . 16275 1 42 . 1 1 3 3 ARG CB C 13 30.636 0.050 . 1 . . . . 3 R CB . 16275 1 43 . 1 1 3 3 ARG CD C 13 43.079 0.050 . 1 . . . . 3 R CD . 16275 1 44 . 1 1 3 3 ARG CG C 13 26.629 0.050 . 1 . . . . 3 R CG . 16275 1 45 . 1 1 3 3 ARG N N 15 122.999 0.050 . 1 . . . . 3 R N . 16275 1 46 . 1 1 4 4 ARG H H 1 8.234 0.020 . 1 . . . . 4 R HN . 16275 1 47 . 1 1 4 4 ARG HA H 1 4.212 0.020 . 1 . . . . 4 R HA . 16275 1 48 . 1 1 4 4 ARG HB2 H 1 1.816 0.020 . 2 . . . . 4 R HB2 . 16275 1 49 . 1 1 4 4 ARG HB3 H 1 1.731 0.020 . 2 . . . . 4 R HB3 . 16275 1 50 . 1 1 4 4 ARG HD2 H 1 3.192 0.020 . 2 . . . . 4 R HD . 16275 1 51 . 1 1 4 4 ARG HD3 H 1 3.192 0.020 . 2 . . . . 4 R HD . 16275 1 52 . 1 1 4 4 ARG HE H 1 7.430 0.020 . 1 . . . . 4 R HE . 16275 1 53 . 1 1 4 4 ARG HG2 H 1 1.630 0.020 . 2 . . . . 4 R HG . 16275 1 54 . 1 1 4 4 ARG HG3 H 1 1.630 0.020 . 2 . . . . 4 R HG . 16275 1 55 . 1 1 4 4 ARG CA C 13 55.644 0.050 . 1 . . . . 4 R CA . 16275 1 56 . 1 1 4 4 ARG CB C 13 30.511 0.050 . 1 . . . . 4 R CB . 16275 1 57 . 1 1 4 4 ARG CD C 13 42.986 0.050 . 1 . . . . 4 R CD . 16275 1 58 . 1 1 4 4 ARG CG C 13 26.868 0.050 . 1 . . . . 4 R CG . 16275 1 59 . 1 1 4 4 ARG N N 15 121.927 0.050 . 1 . . . . 4 R N . 16275 1 60 . 1 1 5 5 GLN H H 1 8.277 0.020 . 1 . . . . 5 Q HN . 16275 1 61 . 1 1 5 5 GLN HA H 1 4.351 0.020 . 1 . . . . 5 Q HA . 16275 1 62 . 1 1 5 5 GLN HB2 H 1 2.032 0.020 . 2 . . . . 5 Q HB2 . 16275 1 63 . 1 1 5 5 GLN HB3 H 1 1.931 0.020 . 2 . . . . 5 Q HB3 . 16275 1 64 . 1 1 5 5 GLN HE21 H 1 7.528 0.020 . 2 . . . . 5 Q HE21 . 16275 1 65 . 1 1 5 5 GLN HE22 H 1 6.808 0.020 . 2 . . . . 5 Q HE22 . 16275 1 66 . 1 1 5 5 GLN HG2 H 1 2.313 0.020 . 2 . . . . 5 Q HG . 16275 1 67 . 1 1 5 5 GLN HG3 H 1 2.313 0.020 . 2 . . . . 5 Q HG . 16275 1 68 . 1 1 5 5 GLN CA C 13 55.021 0.050 . 1 . . . . 5 Q CA . 16275 1 69 . 1 1 5 5 GLN CB C 13 29.563 0.050 . 1 . . . . 5 Q CB . 16275 1 70 . 1 1 5 5 GLN CG C 13 33.311 0.050 . 1 . . . . 5 Q CG . 16275 1 71 . 1 1 5 5 GLN N N 15 120.981 0.050 . 1 . . . . 5 Q N . 16275 1 72 . 1 1 5 5 GLN NE2 N 15 112.132 0.031 . 1 . . . . 5 Q NE2 . 16275 1 73 . 1 1 6 6 ARG H H 1 8.459 0.020 . 1 . . . . 6 R HN . 16275 1 74 . 1 1 6 6 ARG HA H 1 4.502 0.020 . 1 . . . . 6 R HA . 16275 1 75 . 1 1 6 6 ARG HB2 H 1 1.830 0.020 . 2 . . . . 6 R HB2 . 16275 1 76 . 1 1 6 6 ARG HB3 H 1 1.747 0.020 . 2 . . . . 6 R HB3 . 16275 1 77 . 1 1 6 6 ARG HD2 H 1 3.162 0.020 . 2 . . . . 6 R HD . 16275 1 78 . 1 1 6 6 ARG HD3 H 1 3.162 0.020 . 2 . . . . 6 R HD . 16275 1 79 . 1 1 6 6 ARG HE H 1 7.396 0.020 . 1 . . . . 6 R HE . 16275 1 80 . 1 1 6 6 ARG HG2 H 1 1.668 0.020 . 2 . . . . 6 R HG . 16275 1 81 . 1 1 6 6 ARG HG3 H 1 1.668 0.020 . 2 . . . . 6 R HG . 16275 1 82 . 1 1 6 6 ARG CA C 13 53.575 0.050 . 1 . . . . 6 R CA . 16275 1 83 . 1 1 6 6 ARG CB C 13 30.021 0.050 . 1 . . . . 6 R CB . 16275 1 84 . 1 1 6 6 ARG CD C 13 43.002 0.050 . 1 . . . . 6 R CD . 16275 1 85 . 1 1 6 6 ARG CG C 13 26.613 0.050 . 1 . . . . 6 R CG . 16275 1 86 . 1 1 6 6 ARG N N 15 123.450 0.050 . 1 . . . . 6 R N . 16275 1 87 . 1 1 7 7 PRO HA H 1 4.442 0.020 . 1 . . . . 7 P HA . 16275 1 88 . 1 1 7 7 PRO HB2 H 1 2.278 0.020 . 2 . . . . 7 P HB2 . 16275 1 89 . 1 1 7 7 PRO HB3 H 1 1.833 0.020 . 2 . . . . 7 P HB3 . 16275 1 90 . 1 1 7 7 PRO HD2 H 1 3.811 0.020 . 2 . . . . 7 P HD2 . 16275 1 91 . 1 1 7 7 PRO HD3 H 1 3.583 0.020 . 2 . . . . 7 P HD3 . 16275 1 92 . 1 1 7 7 PRO HG2 H 1 1.978 0.020 . 2 . . . . 7 P HG . 16275 1 93 . 1 1 7 7 PRO HG3 H 1 1.978 0.020 . 2 . . . . 7 P HG . 16275 1 94 . 1 1 7 7 PRO CA C 13 62.646 0.050 . 1 . . . . 7 P CA . 16275 1 95 . 1 1 7 7 PRO CB C 13 31.709 0.050 . 1 . . . . 7 P CB . 16275 1 96 . 1 1 7 7 PRO CD C 13 50.018 0.050 . 1 . . . . 7 P CD . 16275 1 97 . 1 1 7 7 PRO CG C 13 26.785 0.050 . 1 . . . . 7 P CG . 16275 1 98 . 1 1 8 8 ARG H H 1 8.425 0.020 . 1 . . . . 8 R HN . 16275 1 99 . 1 1 8 8 ARG HA H 1 4.330 0.020 . 1 . . . . 8 R HA . 16275 1 100 . 1 1 8 8 ARG HB2 H 1 1.814 0.020 . 2 . . . . 8 R HB2 . 16275 1 101 . 1 1 8 8 ARG HB3 H 1 1.742 0.020 . 2 . . . . 8 R HB3 . 16275 1 102 . 1 1 8 8 ARG HD2 H 1 3.175 0.020 . 2 . . . . 8 R HD . 16275 1 103 . 1 1 8 8 ARG HD3 H 1 3.175 0.020 . 2 . . . . 8 R HD . 16275 1 104 . 1 1 8 8 ARG HE H 1 7.257 0.020 . 1 . . . . 8 R HE . 16275 1 105 . 1 1 8 8 ARG HG2 H 1 1.663 0.020 . 2 . . . . 8 R HG2 . 16275 1 106 . 1 1 8 8 ARG HG3 H 1 1.613 0.020 . 2 . . . . 8 R HG3 . 16275 1 107 . 1 1 8 8 ARG CA C 13 55.580 0.050 . 1 . . . . 8 R CA . 16275 1 108 . 1 1 8 8 ARG CB C 13 30.439 0.050 . 1 . . . . 8 R CB . 16275 1 109 . 1 1 8 8 ARG CD C 13 43.003 0.050 . 1 . . . . 8 R CD . 16275 1 110 . 1 1 8 8 ARG CG C 13 26.766 0.023 . 1 . . . . 8 R CG . 16275 1 111 . 1 1 8 8 ARG N N 15 121.133 0.050 . 1 . . . . 8 R N . 16275 1 112 . 1 1 9 9 LEU H H 1 8.318 0.020 . 1 . . . . 9 L HN . 16275 1 113 . 1 1 9 9 LEU HA H 1 4.372 0.020 . 1 . . . . 9 L HA . 16275 1 114 . 1 1 9 9 LEU HB2 H 1 1.618 0.020 . 2 . . . . 9 L HB . 16275 1 115 . 1 1 9 9 LEU HB3 H 1 1.618 0.020 . 2 . . . . 9 L HB . 16275 1 116 . 1 1 9 9 LEU HD11 H 1 0.908 0.020 . 1 . . . . 9 L HD11 . 16275 1 117 . 1 1 9 9 LEU HD12 H 1 0.908 0.020 . 1 . . . . 9 L HD12 . 16275 1 118 . 1 1 9 9 LEU HD13 H 1 0.908 0.020 . 1 . . . . 9 L HD13 . 16275 1 119 . 1 1 9 9 LEU HD21 H 1 0.855 0.020 . 1 . . . . 9 L HD11 . 16275 1 120 . 1 1 9 9 LEU HD22 H 1 0.855 0.020 . 1 . . . . 9 L HD12 . 16275 1 121 . 1 1 9 9 LEU HD23 H 1 0.855 0.020 . 1 . . . . 9 L HD13 . 16275 1 122 . 1 1 9 9 LEU HG H 1 1.571 0.020 . 1 . . . . 9 L HG . 16275 1 123 . 1 1 9 9 LEU CA C 13 54.486 0.050 . 1 . . . . 9 L CA . 16275 1 124 . 1 1 9 9 LEU CB C 13 42.042 0.050 . 1 . . . . 9 L CB . 16275 1 125 . 1 1 9 9 LEU CD1 C 13 24.706 0.050 . 1 . . . . 9 L CD1 . 16275 1 126 . 1 1 9 9 LEU CD2 C 13 23.187 0.050 . 1 . . . . 9 L CD2 . 16275 1 127 . 1 1 9 9 LEU CG C 13 26.700 0.050 . 1 . . . . 9 L CG . 16275 1 128 . 1 1 9 9 LEU N N 15 123.195 0.050 . 1 . . . . 9 L N . 16275 1 129 . 1 1 10 10 SER H H 1 8.214 0.020 . 1 . . . . 10 S HN . 16275 1 130 . 1 1 10 10 SER HA H 1 4.409 0.020 . 1 . . . . 10 S HA . 16275 1 131 . 1 1 10 10 SER HB2 H 1 3.824 0.020 . 2 . . . . 10 S HB2 . 16275 1 132 . 1 1 10 10 SER HB3 H 1 3.770 0.020 . 2 . . . . 10 S HB3 . 16275 1 133 . 1 1 10 10 SER CA C 13 57.710 0.050 . 1 . . . . 10 S CA . 16275 1 134 . 1 1 10 10 SER CB C 13 63.529 0.050 . 1 . . . . 10 S CB . 16275 1 135 . 1 1 10 10 SER N N 15 115.753 0.050 . 1 . . . . 10 S N . 16275 1 136 . 1 1 11 11 HIS H H 1 8.478 0.020 . 1 . . . . 11 H HN . 16275 1 137 . 1 1 11 11 HIS HB2 H 1 3.238 0.020 . 2 . . . . 11 H HB2 . 16275 1 138 . 1 1 11 11 HIS HB3 H 1 3.141 0.020 . 2 . . . . 11 H HB3 . 16275 1 139 . 1 1 11 11 HIS HD2 H 1 7.242 0.020 . 1 . . . . 11 H HD2 . 16275 1 140 . 1 1 11 11 HIS HE1 H 1 8.495 0.020 . 1 . . . . 11 H HE1 . 16275 1 141 . 1 1 11 11 HIS CB C 13 28.845 0.016 . 1 . . . . 11 H CB . 16275 1 142 . 1 1 11 11 HIS CD2 C 13 119.735 0.050 . 1 . . . . 11 H CD2 . 16275 1 143 . 1 1 11 11 HIS CE1 C 13 136.024 0.050 . 1 . . . . 11 H CE1 . 16275 1 144 . 1 1 12 12 LYS H H 1 8.322 0.020 . 1 . . . . 12 K HN . 16275 1 145 . 1 1 12 12 LYS HA H 1 4.340 0.020 . 1 . . . . 12 K HA . 16275 1 146 . 1 1 12 12 LYS HB2 H 1 1.806 0.020 . 2 . . . . 12 K HB2 . 16275 1 147 . 1 1 12 12 LYS HB3 H 1 1.688 0.020 . 2 . . . . 12 K HB3 . 16275 1 148 . 1 1 12 12 LYS HD2 H 1 1.643 0.020 . 2 . . . . 12 K HD . 16275 1 149 . 1 1 12 12 LYS HD3 H 1 1.643 0.020 . 2 . . . . 12 K HD . 16275 1 150 . 1 1 12 12 LYS HE2 H 1 2.956 0.020 . 2 . . . . 12 K HE . 16275 1 151 . 1 1 12 12 LYS HE3 H 1 2.956 0.020 . 2 . . . . 12 K HE . 16275 1 152 . 1 1 12 12 LYS HG2 H 1 1.377 0.020 . 2 . . . . 12 K HG . 16275 1 153 . 1 1 12 12 LYS HG3 H 1 1.377 0.020 . 2 . . . . 12 K HG . 16275 1 154 . 1 1 12 12 LYS CA C 13 55.311 0.050 . 1 . . . . 12 K CA . 16275 1 155 . 1 1 12 12 LYS CB C 13 32.772 0.050 . 1 . . . . 12 K CB . 16275 1 156 . 1 1 12 12 LYS CD C 13 28.492 0.050 . 1 . . . . 12 K CD . 16275 1 157 . 1 1 12 12 LYS CE C 13 41.656 0.050 . 1 . . . . 12 K CE . 16275 1 158 . 1 1 12 12 LYS CG C 13 24.116 0.050 . 1 . . . . 12 K CG . 16275 1 159 . 1 1 12 12 LYS N N 15 123.375 0.050 . 1 . . . . 12 K N . 16275 1 160 . 1 1 13 13 GLY H H 1 8.177 0.020 . 1 . . . . 13 G HN . 16275 1 161 . 1 1 13 13 GLY HA2 H 1 4.069 0.020 . 2 . . . . 13 G HA . 16275 1 162 . 1 1 13 13 GLY HA3 H 1 4.069 0.020 . 2 . . . . 13 G HA . 16275 1 163 . 1 1 13 13 GLY CA C 13 43.979 0.050 . 1 . . . . 13 G CA . 16275 1 164 . 1 1 13 13 GLY N N 15 110.356 0.050 . 1 . . . . 13 G N . 16275 1 165 . 1 1 14 14 PRO HA H 1 4.434 0.020 . 1 . . . . 14 P HA . 16275 1 166 . 1 1 14 14 PRO HB2 H 1 2.231 0.020 . 2 . . . . 14 P HB2 . 16275 1 167 . 1 1 14 14 PRO HB3 H 1 1.913 0.020 . 2 . . . . 14 P HB3 . 16275 1 168 . 1 1 14 14 PRO HD2 H 1 3.629 0.020 . 2 . . . . 14 P HD2 . 16275 1 169 . 1 1 14 14 PRO HD3 H 1 3.586 0.020 . 2 . . . . 14 P HD3 . 16275 1 170 . 1 1 14 14 PRO HG2 H 1 1.990 0.020 . 2 . . . . 14 P HG . 16275 1 171 . 1 1 14 14 PRO HG3 H 1 1.990 0.020 . 2 . . . . 14 P HG . 16275 1 172 . 1 1 14 14 PRO CA C 13 62.741 0.050 . 1 . . . . 14 P CA . 16275 1 173 . 1 1 14 14 PRO CB C 13 31.692 0.050 . 1 . . . . 14 P CB . 16275 1 174 . 1 1 14 14 PRO CD C 13 49.233 0.020 . 1 . . . . 14 P CD . 16275 1 175 . 1 1 14 14 PRO CG C 13 26.741 0.050 . 1 . . . . 14 P CG . 16275 1 176 . 1 1 15 15 MET H H 1 8.284 0.020 . 1 . . . . 15 M HN . 16275 1 177 . 1 1 15 15 MET HA H 1 4.687 0.020 . 1 . . . . 15 M HA . 16275 1 178 . 1 1 15 15 MET HB2 H 1 1.923 0.020 . 2 . . . . 15 M HB2 . 16275 1 179 . 1 1 15 15 MET HB3 H 1 1.863 0.020 . 2 . . . . 15 M HB3 . 16275 1 180 . 1 1 15 15 MET HE1 H 1 2.039 0.020 . 1 . . . . 15 M HE . 16275 1 181 . 1 1 15 15 MET HE2 H 1 2.039 0.020 . 1 . . . . 15 M HE . 16275 1 182 . 1 1 15 15 MET HE3 H 1 2.039 0.020 . 1 . . . . 15 M HE . 16275 1 183 . 1 1 15 15 MET HG2 H 1 2.601 0.020 . 2 . . . . 15 M HG2 . 16275 1 184 . 1 1 15 15 MET HG3 H 1 2.497 0.020 . 2 . . . . 15 M HG3 . 16275 1 185 . 1 1 15 15 MET CB C 13 32.253 0.050 . 1 . . . . 15 M CB . 16275 1 186 . 1 1 15 15 MET CE C 13 16.870 0.050 . 1 . . . . 15 M CE . 16275 1 187 . 1 1 15 15 MET CG C 13 32.051 0.050 . 1 . . . . 15 M CG . 16275 1 188 . 1 1 15 15 MET N N 15 120.981 0.050 . 1 . . . . 15 M N . 16275 1 189 . 1 1 16 16 PRO HA H 1 4.403 0.020 . 1 . . . . 16 P HA . 16275 1 190 . 1 1 16 16 PRO HB2 H 1 2.104 0.020 . 2 . . . . 16 P HB2 . 16275 1 191 . 1 1 16 16 PRO HB3 H 1 1.754 0.020 . 2 . . . . 16 P HB3 . 16275 1 192 . 1 1 16 16 PRO HD2 H 1 3.698 0.020 . 2 . . . . 16 P HD2 . 16275 1 193 . 1 1 16 16 PRO HD3 H 1 3.484 0.020 . 2 . . . . 16 P HD3 . 16275 1 194 . 1 1 16 16 PRO HG2 H 1 1.911 0.020 . 2 . . . . 16 P HG . 16275 1 195 . 1 1 16 16 PRO HG3 H 1 1.911 0.020 . 2 . . . . 16 P HG . 16275 1 196 . 1 1 16 16 PRO CA C 13 62.886 0.050 . 1 . . . . 16 P CA . 16275 1 197 . 1 1 16 16 PRO CB C 13 30.852 0.045 . 1 . . . . 16 P CB . 16275 1 198 . 1 1 16 16 PRO CD C 13 49.791 0.028 . 1 . . . . 16 P CD . 16275 1 199 . 1 1 16 16 PRO CG C 13 26.560 0.050 . 1 . . . . 16 P CG . 16275 1 200 . 1 1 17 17 PHE H H 1 7.244 0.020 . 1 . . . . 17 F HN . 16275 1 201 . 1 1 17 17 PHE HA H 1 4.401 0.020 . 1 . . . . 17 F HA . 16275 1 202 . 1 1 17 17 PHE HB2 H 1 3.118 0.020 . 2 . . . . 17 F HB2 . 16275 1 203 . 1 1 17 17 PHE HB3 H 1 3.007 0.020 . 2 . . . . 17 F HB3 . 16275 1 204 . 1 1 17 17 PHE HD1 H 1 7.183 0.020 . 3 . . . . 17 F HD . 16275 1 205 . 1 1 17 17 PHE HD2 H 1 7.183 0.020 . 3 . . . . 17 F HD . 16275 1 206 . 1 1 17 17 PHE HE1 H 1 7.280 0.020 . 3 . . . . 17 F HE . 16275 1 207 . 1 1 17 17 PHE HE2 H 1 7.280 0.020 . 3 . . . . 17 F HE . 16275 1 208 . 1 1 17 17 PHE HZ H 1 7.229 0.020 . 1 . . . . 17 F HZ . 16275 1 209 . 1 1 17 17 PHE CA C 13 57.807 0.050 . 1 . . . . 17 F CA . 16275 1 210 . 1 1 17 17 PHE CB C 13 39.687 0.050 . 1 . . . . 17 F CB . 16275 1 211 . 1 1 17 17 PHE CD1 C 13 131.541 0.050 . 3 . . . . 17 F CD . 16275 1 212 . 1 1 17 17 PHE CD2 C 13 131.541 0.050 . 3 . . . . 17 F CD . 16275 1 213 . 1 1 17 17 PHE CE1 C 13 130.657 0.185 . 3 . . . . 17 F CE . 16275 1 214 . 1 1 17 17 PHE CE2 C 13 130.657 0.185 . 3 . . . . 17 F CE . 16275 1 215 . 1 1 17 17 PHE CZ C 13 129.049 0.185 . 1 . . . . 17 F CZ . 16275 1 216 . 1 1 17 17 PHE N N 15 122.035 0.050 . 1 . . . . 17 F N . 16275 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_NOESY_peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode NOESY_peaks _Spectral_peak_list.Entry_ID 16275 _Spectral_peak_list.ID 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.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'All proton' . . 10 . . . 16275 1 2 H 1 'All proton' . . 12 . . . 16275 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 16275 1 10 . . 16275 1 11 . . 16275 1 12 . . 16275 1 13 . . 16275 1 14 . . 16275 1 15 . . 16275 1 16 . . 16275 1 17 . . 16275 1 18 . . 16275 1 19 . . 16275 1 2 . . 16275 1 20 . . 16275 1 21 . . 16275 1 22 . . 16275 1 23 . . 16275 1 24 . . 16275 1 25 . . 16275 1 26 . . 16275 1 27 . . 16275 1 3 . . 16275 1 4 . . 16275 1 5 . . 16275 1 6 . . 16275 1 7 . . 16275 1 8 . . 16275 1 9 . . 16275 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 4.624 . . . . . . . . . . . . . 16275 1 1 2 3.084 . . . . . . . . . . . . . 16275 1 2 1 4.624 . . . . . . . . . . . . . 16275 1 2 2 7.29 . . . . . . . . . . . . . 16275 1 3 1 4.625 . . . . . . . . . . . . . 16275 1 3 2 8.328 . . . . . . . . . . . . . 16275 1 4 1 3.092 . . . . . . . . . . . . . 16275 1 4 2 8.328 . . . . . . . . . . . . . 16275 1 5 1 4.279 . . . . . . . . . . . . . 16275 1 5 2 8.234 . . . . . . . . . . . . . 16275 1 6 1 4.214 . . . . . . . . . . . . . 16275 1 6 2 8.278 . . . . . . . . . . . . . 16275 1 7 1 4.351 . . . . . . . . . . . . . 16275 1 7 2 8.461 . . . . . . . . . . . . . 16275 1 8 1 1.932 . . . . . . . . . . . . . 16275 1 8 2 8.234 . . . . . . . . . . . . . 16275 1 9 1 8.277 . . . . . . . . . . . . . 16275 1 9 2 8.461 . . . . . . . . . . . . . 16275 1 10 1 4.502 . . . . . . . . . . . . . 16275 1 10 2 8.461 . . . . . . . . . . . . . 16275 1 11 1 4.45 . . . . . . . . . . . . . 16275 1 11 2 8.427 . . . . . . . . . . . . . 16275 1 12 1 2.28 . . . . . . . . . . . . . 16275 1 12 2 8.427 . . . . . . . . . . . . . 16275 1 13 1 3.815 . . . . . . . . . . . . . 16275 1 13 2 8.461 . . . . . . . . . . . . . 16275 1 14 1 3.582 . . . . . . . . . . . . . 16275 1 14 2 8.461 . . . . . . . . . . . . . 16275 1 15 1 1.968 . . . . . . . . . . . . . 16275 1 15 2 8.427 . . . . . . . . . . . . . 16275 1 16 1 4.333 . . . . . . . . . . . . . 16275 1 16 2 8.427 . . . . . . . . . . . . . 16275 1 17 1 8.317 . . . . . . . . . . . . . 16275 1 17 2 8.427 . . . . . . . . . . . . . 16275 1 18 1 4.069 . . . . . . . . . . . . . 16275 1 18 2 3.628 . . . . . . . . . . . . . 16275 1 19 1 4.069 . . . . . . . . . . . . . 16275 1 19 2 1.991 . . . . . . . . . . . . . 16275 1 20 1 2.232 . . . . . . . . . . . . . 16275 1 20 2 8.287 . . . . . . . . . . . . . 16275 1 21 1 4.685 . . . . . . . . . . . . . 16275 1 21 2 3.696 . . . . . . . . . . . . . 16275 1 22 1 4.687 . . . . . . . . . . . . . 16275 1 22 2 3.488 . . . . . . . . . . . . . 16275 1 23 1 2.109 . . . . . . . . . . . . . 16275 1 23 2 7.244 . . . . . . . . . . . . . 16275 1 24 1 3.485 . . . . . . . . . . . . . 16275 1 24 2 8.281 . . . . . . . . . . . . . 16275 1 25 1 3.483 . . . . . . . . . . . . . 16275 1 25 2 7.245 . . . . . . . . . . . . . 16275 1 26 1 3.008 . . . . . . . . . . . . . 16275 1 26 2 7.177 . . . . . . . . . . . . . 16275 1 27 1 3.01 . . . . . . . . . . . . . 16275 1 27 2 7.245 . . . . . . . . . . . . . 16275 1 stop_ save_ save_TOCSY_peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode TOCSY_peaks _Spectral_peak_list.Entry_ID 16275 _Spectral_peak_list.ID 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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'all proton' . . 10 . . . 16275 2 2 H 1 'all proton' . . 12 . . . 16275 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 16275 2 10 . . 16275 2 11 . . 16275 2 12 . . 16275 2 13 . . 16275 2 14 . . 16275 2 15 . . 16275 2 16 . . 16275 2 17 . . 16275 2 18 . . 16275 2 19 . . 16275 2 2 . . 16275 2 20 . . 16275 2 21 . . 16275 2 22 . . 16275 2 23 . . 16275 2 24 . . 16275 2 25 . . 16275 2 26 . . 16275 2 27 . . 16275 2 28 . . 16275 2 29 . . 16275 2 3 . . 16275 2 30 . . 16275 2 31 . . 16275 2 32 . . 16275 2 33 . . 16275 2 34 . . 16275 2 35 . . 16275 2 36 . . 16275 2 37 . . 16275 2 38 . . 16275 2 39 . . 16275 2 4 . . 16275 2 40 . . 16275 2 41 . . 16275 2 42 . . 16275 2 43 . . 16275 2 44 . . 16275 2 45 . . 16275 2 46 . . 16275 2 47 . . 16275 2 48 . . 16275 2 49 . . 16275 2 5 . . 16275 2 50 . . 16275 2 51 . . 16275 2 52 . . 16275 2 53 . . 16275 2 54 . . 16275 2 55 . . 16275 2 56 . . 16275 2 57 . . 16275 2 58 . . 16275 2 59 . . 16275 2 6 . . 16275 2 60 . . 16275 2 61 . . 16275 2 62 . . 16275 2 63 . . 16275 2 64 . . 16275 2 65 . . 16275 2 66 . . 16275 2 67 . . 16275 2 68 . . 16275 2 69 . . 16275 2 7 . . 16275 2 70 . . 16275 2 71 . . 16275 2 72 . . 16275 2 73 . . 16275 2 74 . . 16275 2 75 . . 16275 2 76 . . 16275 2 77 . . 16275 2 78 . . 16275 2 79 . . 16275 2 8 . . 16275 2 80 . . 16275 2 81 . . 16275 2 82 . . 16275 2 83 . . 16275 2 84 . . 16275 2 85 . . 16275 2 86 . . 16275 2 87 . . 16275 2 88 . . 16275 2 89 . . 16275 2 9 . . 16275 2 90 . . 16275 2 91 . . 16275 2 92 . . 16275 2 93 . . 16275 2 94 . . 16275 2 95 . . 16275 2 96 . . 16275 2 97 . . 16275 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 1.831 . . . . . . . . . . . . . 16275 2 1 2 3.978 . . . . . . . . . . . . . 16275 2 2 1 1.668 . . . . . . . . . . . . . 16275 2 2 2 3.978 . . . . . . . . . . . . . 16275 2 3 1 2.966 . . . . . . . . . . . . . 16275 2 3 2 3.978 . . . . . . . . . . . . . 16275 2 4 1 1.372 . . . . . . . . . . . . . 16275 2 4 2 3.978 . . . . . . . . . . . . . 16275 2 5 1 4.275 . . . . . . . . . . . . . 16275 2 5 2 3.152 . . . . . . . . . . . . . 16275 2 6 1 1.764 . . . . . . . . . . . . . 16275 2 6 2 3.152 . . . . . . . . . . . . . 16275 2 7 1 1.687 . . . . . . . . . . . . . 16275 2 7 2 3.152 . . . . . . . . . . . . . 16275 2 8 1 3.155 . . . . . . . . . . . . . 16275 2 8 2 7.305 . . . . . . . . . . . . . 16275 2 9 1 3.152 . . . . . . . . . . . . . 16275 2 9 2 8.326 . . . . . . . . . . . . . 16275 2 10 1 1.584 . . . . . . . . . . . . . 16275 2 10 2 3.152 . . . . . . . . . . . . . 16275 2 11 1 1.525 . . . . . . . . . . . . . 16275 2 11 2 3.152 . . . . . . . . . . . . . 16275 2 12 1 1.545 . . . . . . . . . . . . . 16275 2 12 2 7.305 . . . . . . . . . . . . . 16275 2 13 1 4.211 . . . . . . . . . . . . . 16275 2 13 2 8.233 . . . . . . . . . . . . . 16275 2 14 1 1.815 . . . . . . . . . . . . . 16275 2 14 2 7.43 . . . . . . . . . . . . . 16275 2 15 1 1.815 . . . . . . . . . . . . . 16275 2 15 2 8.233 . . . . . . . . . . . . . 16275 2 16 1 1.731 . . . . . . . . . . . . . 16275 2 16 2 7.431 . . . . . . . . . . . . . 16275 2 17 1 1.731 . . . . . . . . . . . . . 16275 2 17 2 8.233 . . . . . . . . . . . . . 16275 2 18 1 3.192 . . . . . . . . . . . . . 16275 2 18 2 7.43 . . . . . . . . . . . . . 16275 2 19 1 3.192 . . . . . . . . . . . . . 16275 2 19 2 8.233 . . . . . . . . . . . . . 16275 2 20 1 1.63 . . . . . . . . . . . . . 16275 2 20 2 8.233 . . . . . . . . . . . . . 16275 2 21 1 4.35 . . . . . . . . . . . . . 16275 2 21 2 8.276 . . . . . . . . . . . . . 16275 2 22 1 2.029 . . . . . . . . . . . . . 16275 2 22 2 8.276 . . . . . . . . . . . . . 16275 2 23 1 1.925 . . . . . . . . . . . . . 16275 2 23 2 8.276 . . . . . . . . . . . . . 16275 2 24 1 7.529 . . . . . . . . . . . . . 16275 2 24 2 6.807 . . . . . . . . . . . . . 16275 2 25 1 6.809 . . . . . . . . . . . . . 16275 2 25 2 7.529 . . . . . . . . . . . . . 16275 2 26 1 2.314 . . . . . . . . . . . . . 16275 2 26 2 8.276 . . . . . . . . . . . . . 16275 2 27 1 4.5 . . . . . . . . . . . . . 16275 2 27 2 8.459 . . . . . . . . . . . . . 16275 2 28 1 1.83 . . . . . . . . . . . . . 16275 2 28 2 7.396 . . . . . . . . . . . . . 16275 2 29 1 1.831 . . . . . . . . . . . . . 16275 2 29 2 8.459 . . . . . . . . . . . . . 16275 2 30 1 1.747 . . . . . . . . . . . . . 16275 2 30 2 8.458 . . . . . . . . . . . . . 16275 2 31 1 3.163 . . . . . . . . . . . . . 16275 2 31 2 8.459 . . . . . . . . . . . . . 16275 2 32 1 1.667 . . . . . . . . . . . . . 16275 2 32 2 8.459 . . . . . . . . . . . . . 16275 2 33 1 4.447 . . . . . . . . . . . . . 16275 2 33 2 2.275 . . . . . . . . . . . . . 16275 2 34 1 4.433 . . . . . . . . . . . . . 16275 2 34 2 3.584 . . . . . . . . . . . . . 16275 2 35 1 2.28 . . . . . . . . . . . . . 16275 2 35 2 3.813 . . . . . . . . . . . . . 16275 2 36 1 1.834 . . . . . . . . . . . . . 16275 2 36 2 3.812 . . . . . . . . . . . . . 16275 2 37 1 3.807 . . . . . . . . . . . . . 16275 2 37 2 3.584 . . . . . . . . . . . . . 16275 2 38 1 3.582 . . . . . . . . . . . . . 16275 2 38 2 3.812 . . . . . . . . . . . . . 16275 2 39 1 1.984 . . . . . . . . . . . . . 16275 2 39 2 3.811 . . . . . . . . . . . . . 16275 2 40 1 4.327 . . . . . . . . . . . . . 16275 2 40 2 8.425 . . . . . . . . . . . . . 16275 2 41 1 1.813 . . . . . . . . . . . . . 16275 2 41 2 7.257 . . . . . . . . . . . . . 16275 2 42 1 1.813 . . . . . . . . . . . . . 16275 2 42 2 8.425 . . . . . . . . . . . . . 16275 2 43 1 1.741 . . . . . . . . . . . . . 16275 2 43 2 8.425 . . . . . . . . . . . . . 16275 2 44 1 3.175 . . . . . . . . . . . . . 16275 2 44 2 7.257 . . . . . . . . . . . . . 16275 2 45 1 3.175 . . . . . . . . . . . . . 16275 2 45 2 8.425 . . . . . . . . . . . . . 16275 2 46 1 1.662 . . . . . . . . . . . . . 16275 2 46 2 8.425 . . . . . . . . . . . . . 16275 2 47 1 1.613 . . . . . . . . . . . . . 16275 2 47 2 7.257 . . . . . . . . . . . . . 16275 2 48 1 1.613 . . . . . . . . . . . . . 16275 2 48 2 8.425 . . . . . . . . . . . . . 16275 2 49 1 8.424 . . . . . . . . . . . . . 16275 2 49 2 4.325 . . . . . . . . . . . . . 16275 2 50 1 4.371 . . . . . . . . . . . . . 16275 2 50 2 0.909 . . . . . . . . . . . . . 16275 2 51 1 4.371 . . . . . . . . . . . . . 16275 2 51 2 0.855 . . . . . . . . . . . . . 16275 2 52 1 4.368 . . . . . . . . . . . . . 16275 2 52 2 8.318 . . . . . . . . . . . . . 16275 2 53 1 0.88 . . . . . . . . . . . . . 16275 2 53 2 8.318 . . . . . . . . . . . . . 16275 2 54 1 0.855 . . . . . . . . . . . . . 16275 2 54 2 1.617 . . . . . . . . . . . . . 16275 2 55 1 0.855 . . . . . . . . . . . . . 16275 2 55 2 1.569 . . . . . . . . . . . . . 16275 2 56 1 1.6 . . . . . . . . . . . . . 16275 2 56 2 0.909 . . . . . . . . . . . . . 16275 2 57 1 1.6 . . . . . . . . . . . . . 16275 2 57 2 0.855 . . . . . . . . . . . . . 16275 2 58 1 4.411 . . . . . . . . . . . . . 16275 2 58 2 3.823 . . . . . . . . . . . . . 16275 2 59 1 4.409 . . . . . . . . . . . . . 16275 2 59 2 3.768 . . . . . . . . . . . . . 16275 2 60 1 4.409 . . . . . . . . . . . . . 16275 2 60 2 8.213 . . . . . . . . . . . . . 16275 2 61 1 3.824 . . . . . . . . . . . . . 16275 2 61 2 8.213 . . . . . . . . . . . . . 16275 2 62 1 3.774 . . . . . . . . . . . . . 16275 2 62 2 8.213 . . . . . . . . . . . . . 16275 2 63 1 8.213 . . . . . . . . . . . . . 16275 2 63 2 3.824 . . . . . . . . . . . . . 16275 2 64 1 8.213 . . . . . . . . . . . . . 16275 2 64 2 3.768 . . . . . . . . . . . . . 16275 2 65 1 3.237 . . . . . . . . . . . . . 16275 2 65 2 8.478 . . . . . . . . . . . . . 16275 2 66 1 3.144 . . . . . . . . . . . . . 16275 2 66 2 8.478 . . . . . . . . . . . . . 16275 2 67 1 7.241 . . . . . . . . . . . . . 16275 2 67 2 8.495 . . . . . . . . . . . . . 16275 2 68 1 8.495 . . . . . . . . . . . . . 16275 2 68 2 7.241 . . . . . . . . . . . . . 16275 2 69 1 4.33 . . . . . . . . . . . . . 16275 2 69 2 1.803 . . . . . . . . . . . . . 16275 2 70 1 4.335 . . . . . . . . . . . . . 16275 2 70 2 2.958 . . . . . . . . . . . . . 16275 2 71 1 1.809 . . . . . . . . . . . . . 16275 2 71 2 4.343 . . . . . . . . . . . . . 16275 2 72 1 1.687 . . . . . . . . . . . . . 16275 2 72 2 4.343 . . . . . . . . . . . . . 16275 2 73 1 1.643 . . . . . . . . . . . . . 16275 2 73 2 4.343 . . . . . . . . . . . . . 16275 2 74 1 2.955 . . . . . . . . . . . . . 16275 2 74 2 8.322 . . . . . . . . . . . . . 16275 2 75 1 1.376 . . . . . . . . . . . . . 16275 2 75 2 4.343 . . . . . . . . . . . . . 16275 2 76 1 1.376 . . . . . . . . . . . . . 16275 2 76 2 8.322 . . . . . . . . . . . . . 16275 2 77 1 4.07 . . . . . . . . . . . . . 16275 2 77 2 8.177 . . . . . . . . . . . . . 16275 2 78 1 4.435 . . . . . . . . . . . . . 16275 2 78 2 3.63 . . . . . . . . . . . . . 16275 2 79 1 2.231 . . . . . . . . . . . . . 16275 2 79 2 3.63 . . . . . . . . . . . . . 16275 2 80 1 1.914 . . . . . . . . . . . . . 16275 2 80 2 3.63 . . . . . . . . . . . . . 16275 2 81 1 1.988 . . . . . . . . . . . . . 16275 2 81 2 3.63 . . . . . . . . . . . . . 16275 2 82 1 4.69 . . . . . . . . . . . . . 16275 2 82 2 8.284 . . . . . . . . . . . . . 16275 2 83 1 1.926 . . . . . . . . . . . . . 16275 2 83 2 8.284 . . . . . . . . . . . . . 16275 2 84 1 1.86 . . . . . . . . . . . . . 16275 2 84 2 8.284 . . . . . . . . . . . . . 16275 2 85 1 2.599 . . . . . . . . . . . . . 16275 2 85 2 8.284 . . . . . . . . . . . . . 16275 2 86 1 2.497 . . . . . . . . . . . . . 16275 2 86 2 8.284 . . . . . . . . . . . . . 16275 2 87 1 4.403 . . . . . . . . . . . . . 16275 2 87 2 3.697 . . . . . . . . . . . . . 16275 2 88 1 4.405 . . . . . . . . . . . . . 16275 2 88 2 3.483 . . . . . . . . . . . . . 16275 2 89 1 2.102 . . . . . . . . . . . . . 16275 2 89 2 4.402 . . . . . . . . . . . . . 16275 2 90 1 2.102 . . . . . . . . . . . . . 16275 2 90 2 3.697 . . . . . . . . . . . . . 16275 2 91 1 1.755 . . . . . . . . . . . . . 16275 2 91 2 3.695 . . . . . . . . . . . . . 16275 2 92 1 3.703 . . . . . . . . . . . . . 16275 2 92 2 3.483 . . . . . . . . . . . . . 16275 2 93 1 1.911 . . . . . . . . . . . . . 16275 2 93 2 4.401 . . . . . . . . . . . . . 16275 2 94 1 1.912 . . . . . . . . . . . . . 16275 2 94 2 3.696 . . . . . . . . . . . . . 16275 2 95 1 4.401 . . . . . . . . . . . . . 16275 2 95 2 7.243 . . . . . . . . . . . . . 16275 2 96 1 3.116 . . . . . . . . . . . . . 16275 2 96 2 7.243 . . . . . . . . . . . . . 16275 2 97 1 3.009 . . . . . . . . . . . . . 16275 2 97 2 7.243 . . . . . . . . . . . . . 16275 2 stop_ save_ save_15N_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 15N_HSQC _Spectral_peak_list.Entry_ID 16275 _Spectral_peak_list.ID 3 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 Amide . . 6 . . . 16275 3 2 N 15 All . . 32 . . . 16275 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 16275 3 10 . . 16275 3 2 . . 16275 3 3 . . 16275 3 4 . . 16275 3 5 . . 16275 3 6 . . 16275 3 7 . . 16275 3 8 . . 16275 3 9 . . 16275 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 1 122.999 . . . . . . . . . . . . . 16275 3 1 2 8.318 . . . . . . . . . . . . . 16275 3 2 1 121.927 . . . . . . . . . . . . . 16275 3 2 2 8.241 . . . . . . . . . . . . . 16275 3 3 1 112.102 . . . . . . . . . . . . . 16275 3 3 2 7.527 . . . . . . . . . . . . . 16275 3 4 1 112.163 . . . . . . . . . . . . . 16275 3 4 2 6.808 . . . . . . . . . . . . . 16275 3 5 1 120.981 . . . . . . . . . . . . . 16275 3 5 2 8.275 . . . . . . . . . . . . . 16275 3 6 1 123.45 . . . . . . . . . . . . . 16275 3 6 2 8.451 . . . . . . . . . . . . . 16275 3 7 1 121.133 . . . . . . . . . . . . . 16275 3 7 2 8.422 . . . . . . . . . . . . . 16275 3 8 1 115.753 . . . . . . . . . . . . . 16275 3 8 2 8.219 . . . . . . . . . . . . . 16275 3 9 1 110.356 . . . . . . . . . . . . . 16275 3 9 2 8.177 . . . . . . . . . . . . . 16275 3 10 1 122.035 . . . . . . . . . . . . . 16275 3 10 2 7.242 . . . . . . . . . . . . . 16275 3 stop_ save_ save_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 13C_HSQC _Spectral_peak_list.Entry_ID 16275 _Spectral_peak_list.ID 4 _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.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _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.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'all proton' . . 12 . . . 16275 4 2 C 13 'all carbon' . . 80 . . . 16275 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . 16275 4 10 . . 16275 4 11 . . 16275 4 12 . . 16275 4 13 . . 16275 4 14 . . 16275 4 15 . . 16275 4 16 . . 16275 4 17 . . 16275 4 18 . . 16275 4 19 . . 16275 4 2 . . 16275 4 20 . . 16275 4 21 . . 16275 4 22 . . 16275 4 23 . . 16275 4 24 . . 16275 4 25 . . 16275 4 26 . . 16275 4 27 . . 16275 4 28 . . 16275 4 29 . . 16275 4 3 . . 16275 4 30 . . 16275 4 31 . . 16275 4 32 . . 16275 4 33 . . 16275 4 34 . . 16275 4 35 . . 16275 4 36 . . 16275 4 37 . . 16275 4 38 . . 16275 4 39 . . 16275 4 4 . . 16275 4 40 . . 16275 4 41 . . 16275 4 42 . . 16275 4 43 . . 16275 4 44 . . 16275 4 45 . . 16275 4 46 . . 16275 4 47 . . 16275 4 48 . . 16275 4 49 . . 16275 4 5 . . 16275 4 50 . . 16275 4 51 . . 16275 4 52 . . 16275 4 53 . . 16275 4 54 . . 16275 4 55 . . 16275 4 56 . . 16275 4 57 . . 16275 4 58 . . 16275 4 59 . . 16275 4 6 . . 16275 4 60 . . 16275 4 61 . . 16275 4 62 . . 16275 4 63 . . 16275 4 64 . . 16275 4 65 . . 16275 4 66 . . 16275 4 67 . . 16275 4 68 . . 16275 4 69 . . 16275 4 7 . . 16275 4 70 . . 16275 4 71 . . 16275 4 72 . . 16275 4 73 . . 16275 4 74 . . 16275 4 75 . . 16275 4 76 . . 16275 4 77 . . 16275 4 78 . . 16275 4 79 . . 16275 4 8 . . 16275 4 80 . . 16275 4 81 . . 16275 4 82 . . 16275 4 83 . . 16275 4 9 . . 16275 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 55.148 . . . . . . . . . . . . . 16275 4 1 2 3.976 . . . . . . . . . . . . . 16275 4 2 1 32.779 . . . . . . . . . . . . . 16275 4 2 2 1.827 . . . . . . . . . . . . . 16275 4 3 1 28.545 . . . . . . . . . . . . . 16275 4 3 2 1.667 . . . . . . . . . . . . . 16275 4 4 1 41.392 . . . . . . . . . . . . . 16275 4 4 2 2.969 . . . . . . . . . . . . . 16275 4 5 1 23.496 . . . . . . . . . . . . . 16275 4 5 2 1.37 . . . . . . . . . . . . . 16275 4 6 1 58.187 . . . . . . . . . . . . . 16275 4 6 2 4.613 . . . . . . . . . . . . . 16275 4 7 1 39.07 . . . . . . . . . . . . . 16275 4 7 2 3.084 . . . . . . . . . . . . . 16275 4 8 1 131.505 . . . . . . . . . . . . . 16275 4 8 2 7.285 . . . . . . . . . . . . . 16275 4 9 1 130.472 . . . . . . . . . . . . . 16275 4 9 2 7.266 . . . . . . . . . . . . . 16275 4 10 1 130.842 . . . . . . . . . . . . . 16275 4 10 2 7.294 . . . . . . . . . . . . . 16275 4 11 1 128.766 . . . . . . . . . . . . . 16275 4 11 2 7.193 . . . . . . . . . . . . . 16275 4 12 1 129.049 . . . . . . . . . . . . . 16275 4 12 2 7.229 . . . . . . . . . . . . . 16275 4 13 1 55.413 . . . . . . . . . . . . . 16275 4 13 2 4.275 . . . . . . . . . . . . . 16275 4 14 1 30.636 . . . . . . . . . . . . . 16275 4 14 2 1.77 . . . . . . . . . . . . . 16275 4 15 1 30.636 . . . . . . . . . . . . . 16275 4 15 2 1.693 . . . . . . . . . . . . . 16275 4 16 1 43.079 . . . . . . . . . . . . . 16275 4 16 2 3.155 . . . . . . . . . . . . . 16275 4 17 1 26.629 . . . . . . . . . . . . . 16275 4 17 2 1.532 . . . . . . . . . . . . . 16275 4 18 1 55.644 . . . . . . . . . . . . . 16275 4 18 2 4.21 . . . . . . . . . . . . . 16275 4 19 1 30.519 . . . . . . . . . . . . . 16275 4 19 2 1.818 . . . . . . . . . . . . . 16275 4 20 1 30.503 . . . . . . . . . . . . . 16275 4 20 2 1.731 . . . . . . . . . . . . . 16275 4 21 1 42.986 . . . . . . . . . . . . . 16275 4 21 2 3.192 . . . . . . . . . . . . . 16275 4 22 1 26.868 . . . . . . . . . . . . . 16275 4 22 2 1.63 . . . . . . . . . . . . . 16275 4 23 1 55.021 . . . . . . . . . . . . . 16275 4 23 2 4.351 . . . . . . . . . . . . . 16275 4 24 1 29.563 . . . . . . . . . . . . . 16275 4 24 2 2.035 . . . . . . . . . . . . . 16275 4 25 1 29.564 . . . . . . . . . . . . . 16275 4 25 2 1.935 . . . . . . . . . . . . . 16275 4 26 1 33.311 . . . . . . . . . . . . . 16275 4 26 2 2.312 . . . . . . . . . . . . . 16275 4 27 1 53.575 . . . . . . . . . . . . . 16275 4 27 2 4.504 . . . . . . . . . . . . . 16275 4 28 1 30.021 . . . . . . . . . . . . . 16275 4 28 2 1.83 . . . . . . . . . . . . . 16275 4 29 1 30.021 . . . . . . . . . . . . . 16275 4 29 2 1.747 . . . . . . . . . . . . . 16275 4 30 1 43.002 . . . . . . . . . . . . . 16275 4 30 2 3.161 . . . . . . . . . . . . . 16275 4 31 1 26.613 . . . . . . . . . . . . . 16275 4 31 2 1.67 . . . . . . . . . . . . . 16275 4 32 1 62.646 . . . . . . . . . . . . . 16275 4 32 2 4.44 . . . . . . . . . . . . . 16275 4 33 1 31.708 . . . . . . . . . . . . . 16275 4 33 2 2.279 . . . . . . . . . . . . . 16275 4 34 1 31.711 . . . . . . . . . . . . . 16275 4 34 2 1.833 . . . . . . . . . . . . . 16275 4 35 1 50.018 . . . . . . . . . . . . . 16275 4 35 2 3.809 . . . . . . . . . . . . . 16275 4 36 1 50.018 . . . . . . . . . . . . . 16275 4 36 2 3.581 . . . . . . . . . . . . . 16275 4 37 1 26.785 . . . . . . . . . . . . . 16275 4 37 2 1.981 . . . . . . . . . . . . . 16275 4 38 1 55.58 . . . . . . . . . . . . . 16275 4 38 2 4.333 . . . . . . . . . . . . . 16275 4 39 1 30.439 . . . . . . . . . . . . . 16275 4 39 2 1.816 . . . . . . . . . . . . . 16275 4 40 1 30.439 . . . . . . . . . . . . . 16275 4 40 2 1.742 . . . . . . . . . . . . . 16275 4 41 1 43.003 . . . . . . . . . . . . . 16275 4 41 2 3.175 . . . . . . . . . . . . . 16275 4 42 1 26.789 . . . . . . . . . . . . . 16275 4 42 2 1.663 . . . . . . . . . . . . . 16275 4 43 1 26.742 . . . . . . . . . . . . . 16275 4 43 2 1.612 . . . . . . . . . . . . . 16275 4 44 1 54.486 . . . . . . . . . . . . . 16275 4 44 2 4.376 . . . . . . . . . . . . . 16275 4 45 1 42.042 . . . . . . . . . . . . . 16275 4 45 2 1.618 . . . . . . . . . . . . . 16275 4 46 1 24.706 . . . . . . . . . . . . . 16275 4 46 2 0.907 . . . . . . . . . . . . . 16275 4 47 1 23.187 . . . . . . . . . . . . . 16275 4 47 2 0.854 . . . . . . . . . . . . . 16275 4 48 1 26.7 . . . . . . . . . . . . . 16275 4 48 2 1.573 . . . . . . . . . . . . . 16275 4 49 1 57.71 . . . . . . . . . . . . . 16275 4 49 2 4.406 . . . . . . . . . . . . . 16275 4 50 1 63.529 . . . . . . . . . . . . . 16275 4 50 2 3.825 . . . . . . . . . . . . . 16275 4 51 1 63.529 . . . . . . . . . . . . . 16275 4 51 2 3.771 . . . . . . . . . . . . . 16275 4 52 1 28.861 . . . . . . . . . . . . . 16275 4 52 2 3.239 . . . . . . . . . . . . . 16275 4 53 1 28.829 . . . . . . . . . . . . . 16275 4 53 2 3.138 . . . . . . . . . . . . . 16275 4 54 1 119.735 . . . . . . . . . . . . . 16275 4 54 2 7.243 . . . . . . . . . . . . . 16275 4 55 1 136.024 . . . . . . . . . . . . . 16275 4 55 2 8.494 . . . . . . . . . . . . . 16275 4 56 1 55.311 . . . . . . . . . . . . . 16275 4 56 2 4.341 . . . . . . . . . . . . . 16275 4 57 1 32.78 . . . . . . . . . . . . . 16275 4 57 2 1.806 . . . . . . . . . . . . . 16275 4 58 1 32.763 . . . . . . . . . . . . . 16275 4 58 2 1.69 . . . . . . . . . . . . . 16275 4 59 1 28.492 . . . . . . . . . . . . . 16275 4 59 2 1.642 . . . . . . . . . . . . . 16275 4 60 1 41.656 . . . . . . . . . . . . . 16275 4 60 2 2.956 . . . . . . . . . . . . . 16275 4 61 1 24.116 . . . . . . . . . . . . . 16275 4 61 2 1.38 . . . . . . . . . . . . . 16275 4 62 1 43.979 . . . . . . . . . . . . . 16275 4 62 2 4.07 . . . . . . . . . . . . . 16275 4 63 1 62.741 . . . . . . . . . . . . . 16275 4 63 2 4.434 . . . . . . . . . . . . . 16275 4 64 1 31.692 . . . . . . . . . . . . . 16275 4 64 2 2.229 . . . . . . . . . . . . . 16275 4 65 1 31.692 . . . . . . . . . . . . . 16275 4 65 2 1.913 . . . . . . . . . . . . . 16275 4 66 1 49.214 . . . . . . . . . . . . . 16275 4 66 2 3.627 . . . . . . . . . . . . . 16275 4 67 1 49.253 . . . . . . . . . . . . . 16275 4 67 2 3.586 . . . . . . . . . . . . . 16275 4 68 1 26.741 . . . . . . . . . . . . . 16275 4 68 2 1.992 . . . . . . . . . . . . . 16275 4 69 1 32.253 . . . . . . . . . . . . . 16275 4 69 2 1.921 . . . . . . . . . . . . . 16275 4 70 1 32.253 . . . . . . . . . . . . . 16275 4 70 2 1.865 . . . . . . . . . . . . . 16275 4 71 1 16.87 . . . . . . . . . . . . . 16275 4 71 2 2.039 . . . . . . . . . . . . . 16275 4 72 1 32.042 . . . . . . . . . . . . . 16275 4 72 2 2.602 . . . . . . . . . . . . . 16275 4 73 1 32.06 . . . . . . . . . . . . . 16275 4 73 2 2.496 . . . . . . . . . . . . . 16275 4 74 1 62.886 . . . . . . . . . . . . . 16275 4 74 2 4.404 . . . . . . . . . . . . . 16275 4 75 1 30.897 . . . . . . . . . . . . . 16275 4 75 2 2.103 . . . . . . . . . . . . . 16275 4 76 1 30.807 . . . . . . . . . . . . . 16275 4 76 2 1.754 . . . . . . . . . . . . . 16275 4 77 1 49.819 . . . . . . . . . . . . . 16275 4 77 2 3.704 . . . . . . . . . . . . . 16275 4 78 1 49.764 . . . . . . . . . . . . . 16275 4 78 2 3.482 . . . . . . . . . . . . . 16275 4 79 1 26.56 . . . . . . . . . . . . . 16275 4 79 2 1.91 . . . . . . . . . . . . . 16275 4 80 1 57.807 . . . . . . . . . . . . . 16275 4 80 2 4.401 . . . . . . . . . . . . . 16275 4 81 1 39.687 . . . . . . . . . . . . . 16275 4 81 2 3.119 . . . . . . . . . . . . . 16275 4 82 1 39.687 . . . . . . . . . . . . . 16275 4 82 2 3.003 . . . . . . . . . . . . . 16275 4 83 1 131.541 . . . . . . . . . . . . . 16275 4 83 2 7.188 . . . . . . . . . . . . . 16275 4 stop_ save_