data_34239 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34239 _Entry.Title ; Gp36-MPER ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-22 _Entry.Accession_date 2018-02-22 _Entry.Last_release_date 2018-03-27 _Entry.Original_release_date 2018-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34239 stop_ 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 'Anna Maria' D'Ursi . . . . 34239 2 M. Grimaldi M. . . . 34239 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FIV . 34239 Gp36 . 34239 MPER . 34239 'VIRAL PROTEIN' . 34239 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34239 spectral_peak_list 1 34239 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 34239 '15N chemical shifts' 48 34239 '1H chemical shifts' 262 34239 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 . . 2019-08-13 2018-02-22 update BMRB 'update entry citation' 34239 1 . . 2019-03-14 2018-02-22 original author 'original release' 34239 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FTK . 34239 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34239 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30240422 _Citation.Full_citation . _Citation.Title ; Structural basis of antiviral activity of peptides from MPER of FIV gp36 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 13 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e0204042 _Citation.Page_last e0204042 _Citation.Year 2018 _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 Manuela Grimaldi M. . . . 34239 1 2 Ilaria Stillitano I. . . . 34239 1 3 Giuseppina Amodio G. . . . 34239 1 4 Angelo Santoro A. . . . 34239 1 5 Michela Buonocore M. . . . 34239 1 6 Ornella Moltedo O. . . . 34239 1 7 Paolo Remondelli P. . . . 34239 1 8 'Anna Maria' D'Ursi A. M. . . 34239 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34239 _Assembly.ID 1 _Assembly.Name 'Envelope glycoprotein gp150' _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 entity_1 1 $entity_1 A A yes . . . . . . 34239 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34239 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LQTKDLQQKFYEIILDIEQN NVQGKTGIQQLQKWEDWVRW IGNIPQYLKM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'M737L, M751L' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6126.001 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Env polyprotein' na 34239 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 1 737 LEU . 34239 1 2 738 GLN . 34239 1 3 739 THR . 34239 1 4 740 LYS . 34239 1 5 741 ASP . 34239 1 6 742 LEU . 34239 1 7 743 GLN . 34239 1 8 744 GLN . 34239 1 9 745 LYS . 34239 1 10 746 PHE . 34239 1 11 747 TYR . 34239 1 12 748 GLU . 34239 1 13 749 ILE . 34239 1 14 750 ILE . 34239 1 15 751 LEU . 34239 1 16 752 ASP . 34239 1 17 753 ILE . 34239 1 18 754 GLU . 34239 1 19 755 GLN . 34239 1 20 756 ASN . 34239 1 21 757 ASN . 34239 1 22 758 VAL . 34239 1 23 759 GLN . 34239 1 24 760 GLY . 34239 1 25 761 LYS . 34239 1 26 762 THR . 34239 1 27 763 GLY . 34239 1 28 764 ILE . 34239 1 29 765 GLN . 34239 1 30 766 GLN . 34239 1 31 767 LEU . 34239 1 32 768 GLN . 34239 1 33 769 LYS . 34239 1 34 770 TRP . 34239 1 35 771 GLU . 34239 1 36 772 ASP . 34239 1 37 773 TRP . 34239 1 38 774 VAL . 34239 1 39 775 ARG . 34239 1 40 776 TRP . 34239 1 41 777 ILE . 34239 1 42 778 GLY . 34239 1 43 779 ASN . 34239 1 44 780 ILE . 34239 1 45 781 PRO . 34239 1 46 782 GLN . 34239 1 47 783 TYR . 34239 1 48 784 LEU . 34239 1 49 785 LYS . 34239 1 50 786 MET . 34239 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 . LEU 1 1 34239 1 . GLN 2 2 34239 1 . THR 3 3 34239 1 . LYS 4 4 34239 1 . ASP 5 5 34239 1 . LEU 6 6 34239 1 . GLN 7 7 34239 1 . GLN 8 8 34239 1 . LYS 9 9 34239 1 . PHE 10 10 34239 1 . TYR 11 11 34239 1 . GLU 12 12 34239 1 . ILE 13 13 34239 1 . ILE 14 14 34239 1 . LEU 15 15 34239 1 . ASP 16 16 34239 1 . ILE 17 17 34239 1 . GLU 18 18 34239 1 . GLN 19 19 34239 1 . ASN 20 20 34239 1 . ASN 21 21 34239 1 . VAL 22 22 34239 1 . GLN 23 23 34239 1 . GLY 24 24 34239 1 . LYS 25 25 34239 1 . THR 26 26 34239 1 . GLY 27 27 34239 1 . ILE 28 28 34239 1 . GLN 29 29 34239 1 . GLN 30 30 34239 1 . LEU 31 31 34239 1 . GLN 32 32 34239 1 . LYS 33 33 34239 1 . TRP 34 34 34239 1 . GLU 35 35 34239 1 . ASP 36 36 34239 1 . TRP 37 37 34239 1 . VAL 38 38 34239 1 . ARG 39 39 34239 1 . TRP 40 40 34239 1 . ILE 41 41 34239 1 . GLY 42 42 34239 1 . ASN 43 43 34239 1 . ILE 44 44 34239 1 . PRO 45 45 34239 1 . GLN 46 46 34239 1 . TYR 47 47 34239 1 . LEU 48 48 34239 1 . LYS 49 49 34239 1 . MET 50 50 34239 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 34239 _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 . 11673 organism . 'Feline immunodeficiency virus' 'isolate Petaluma' . . Viruses . Lentivirus FIV . . . . . . . . . . . env . 34239 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 34239 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . PLASMID . . pET-31b(+) . . . 34239 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34239 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 g/L [U-95% 13C] glucose, 1 g/L [U-98% 15N] ammonium sulfate, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34239 1 2 glucose '[U-95% 13C]' . . . . . . 2 . . g/L . . . . 34239 1 3 'ammonium sulfate' '[U-98% 15N]' . . . . . . 1 . . g/L . . . . 34239 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 34239 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . 'Not defined' 34239 1 pH 7.4 . pH 34239 1 pressure 1 . atm 34239 1 temperature 300 . K 34239 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34239 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34239 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34239 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34239 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34239 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34239 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34239 _Software.ID 3 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34239 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34239 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34239 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34239 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34239 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 900 . . . 34239 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 34239 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 34239 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34239 1 2 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34239 1 3 '3D NOESY 13C-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34239 1 4 'NOESY 15N-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34239 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 1 6 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34239 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 34239 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34239 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34239 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34239 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 34239 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 34239 1 2 '3D NOESY' . . . 34239 1 3 '3D NOESY 13C-HSQC' . . . 34239 1 4 'NOESY 15N-HSQC' . . . 34239 1 5 '3D CBCA(CO)NH' . . . 34239 1 6 '3D HNCACO' . . . 34239 1 7 '3D HNCO' . . . 34239 1 8 '3D HNCACB' . . . 34239 1 9 '3D HCCH-TOCSY' . . . 34239 1 10 '3D HBHA(CO)NH' . . . 34239 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.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 2 2 GLN HA H 1 4.752 0.011 . . . . . . A 738 GLN HA . 34239 1 2 . 1 1 2 2 GLN HB2 H 1 2.615 0.329 . . . . . . A 738 GLN HB2 . 34239 1 3 . 1 1 2 2 GLN HB3 H 1 2.311 0.172 . . . . . . A 738 GLN HB3 . 34239 1 4 . 1 1 2 2 GLN CA C 13 54.736 0.026 . . . . . . A 738 GLN CA . 34239 1 5 . 1 1 2 2 GLN CB C 13 30.450 0.000 . . . . . . A 738 GLN CB . 34239 1 6 . 1 1 3 3 THR H H 1 8.752 0.128 . . . . . . A 739 THR H . 34239 1 7 . 1 1 3 3 THR HA H 1 4.290 0.150 . . . . . . A 739 THR HA . 34239 1 8 . 1 1 3 3 THR HB H 1 4.155 0.148 . . . . . . A 739 THR HB . 34239 1 9 . 1 1 3 3 THR CA C 13 65.468 0.000 . . . . . . A 739 THR CA . 34239 1 10 . 1 1 3 3 THR CB C 13 68.366 0.107 . . . . . . A 739 THR CB . 34239 1 11 . 1 1 3 3 THR N N 15 117.073 0.034 . . . . . . A 739 THR N . 34239 1 12 . 1 1 4 4 LYS H H 1 8.387 0.130 . . . . . . A 740 LYS H . 34239 1 13 . 1 1 4 4 LYS HA H 1 4.217 0.030 . . . . . . A 740 LYS HA . 34239 1 14 . 1 1 4 4 LYS HB2 H 1 1.851 0.011 . . . . . . A 740 LYS HB2 . 34239 1 15 . 1 1 4 4 LYS HB3 H 1 1.851 0.011 . . . . . . A 740 LYS HB3 . 34239 1 16 . 1 1 4 4 LYS CA C 13 58.262 0.332 . . . . . . A 740 LYS CA . 34239 1 17 . 1 1 4 4 LYS CB C 13 32.055 0.000 . . . . . . A 740 LYS CB . 34239 1 18 . 1 1 4 4 LYS N N 15 120.983 0.048 . . . . . . A 740 LYS N . 34239 1 19 . 1 1 5 5 ASP H H 1 7.796 0.028 . . . . . . A 741 ASP H . 34239 1 20 . 1 1 5 5 ASP HA H 1 4.610 0.057 . . . . . . A 741 ASP HA . 34239 1 21 . 1 1 5 5 ASP HB2 H 1 2.821 0.014 . . . . . . A 741 ASP HB2 . 34239 1 22 . 1 1 5 5 ASP HB3 H 1 2.821 0.014 . . . . . . A 741 ASP HB3 . 34239 1 23 . 1 1 5 5 ASP CA C 13 56.514 0.020 . . . . . . A 741 ASP CA . 34239 1 24 . 1 1 5 5 ASP CB C 13 40.956 0.000 . . . . . . A 741 ASP CB . 34239 1 25 . 1 1 5 5 ASP N N 15 119.367 0.042 . . . . . . A 741 ASP N . 34239 1 26 . 1 1 6 6 LEU H H 1 7.741 0.018 . . . . . . A 742 LEU H . 34239 1 27 . 1 1 6 6 LEU HA H 1 4.020 0.010 . . . . . . A 742 LEU HA . 34239 1 28 . 1 1 6 6 LEU HB2 H 1 1.677 0.002 . . . . . . A 742 LEU HB2 . 34239 1 29 . 1 1 6 6 LEU HB3 H 1 1.677 0.002 . . . . . . A 742 LEU HB3 . 34239 1 30 . 1 1 6 6 LEU HD11 H 1 0.924 0.021 . . . . . . A 742 LEU HD11 . 34239 1 31 . 1 1 6 6 LEU HD12 H 1 0.924 0.021 . . . . . . A 742 LEU HD12 . 34239 1 32 . 1 1 6 6 LEU HD13 H 1 0.924 0.021 . . . . . . A 742 LEU HD13 . 34239 1 33 . 1 1 6 6 LEU HD21 H 1 0.924 0.021 . . . . . . A 742 LEU HD21 . 34239 1 34 . 1 1 6 6 LEU HD22 H 1 0.924 0.021 . . . . . . A 742 LEU HD22 . 34239 1 35 . 1 1 6 6 LEU HD23 H 1 0.924 0.021 . . . . . . A 742 LEU HD23 . 34239 1 36 . 1 1 6 6 LEU CA C 13 58.351 0.000 . . . . . . A 742 LEU CA . 34239 1 37 . 1 1 6 6 LEU N N 15 120.066 0.249 . . . . . . A 742 LEU N . 34239 1 38 . 1 1 7 7 GLN H H 1 8.337 0.014 . . . . . . A 743 GLN H . 34239 1 39 . 1 1 7 7 GLN HA H 1 3.833 0.032 . . . . . . A 743 GLN HA . 34239 1 40 . 1 1 7 7 GLN HB2 H 1 2.258 0.123 . . . . . . A 743 GLN HB2 . 34239 1 41 . 1 1 7 7 GLN HB3 H 1 2.258 0.123 . . . . . . A 743 GLN HB3 . 34239 1 42 . 1 1 7 7 GLN CA C 13 60.124 0.108 . . . . . . A 743 GLN CA . 34239 1 43 . 1 1 7 7 GLN CB C 13 28.693 0.000 . . . . . . A 743 GLN CB . 34239 1 44 . 1 1 7 7 GLN N N 15 117.844 0.040 . . . . . . A 743 GLN N . 34239 1 45 . 1 1 8 8 GLN H H 1 7.932 0.006 . . . . . . A 744 GLN H . 34239 1 46 . 1 1 8 8 GLN HA H 1 4.134 0.049 . . . . . . A 744 GLN HA . 34239 1 47 . 1 1 8 8 GLN HB2 H 1 2.249 0.023 . . . . . . A 744 GLN HB2 . 34239 1 48 . 1 1 8 8 GLN HB3 H 1 2.249 0.023 . . . . . . A 744 GLN HB3 . 34239 1 49 . 1 1 8 8 GLN CA C 13 58.798 0.074 . . . . . . A 744 GLN CA . 34239 1 50 . 1 1 8 8 GLN CB C 13 28.051 0.000 . . . . . . A 744 GLN CB . 34239 1 51 . 1 1 8 8 GLN N N 15 117.201 0.081 . . . . . . A 744 GLN N . 34239 1 52 . 1 1 9 9 LYS H H 1 7.929 0.015 . . . . . . A 745 LYS H . 34239 1 53 . 1 1 9 9 LYS HA H 1 4.177 0.014 . . . . . . A 745 LYS HA . 34239 1 54 . 1 1 9 9 LYS HB2 H 1 1.983 0.003 . . . . . . A 745 LYS HB2 . 34239 1 55 . 1 1 9 9 LYS HB3 H 1 1.983 0.003 . . . . . . A 745 LYS HB3 . 34239 1 56 . 1 1 9 9 LYS HG2 H 1 1.559 0.045 . . . . . . A 745 LYS HG2 . 34239 1 57 . 1 1 9 9 LYS HG3 H 1 1.559 0.045 . . . . . . A 745 LYS HG3 . 34239 1 58 . 1 1 9 9 LYS HD2 H 1 1.804 0.011 . . . . . . A 745 LYS HD2 . 34239 1 59 . 1 1 9 9 LYS HD3 H 1 1.804 0.011 . . . . . . A 745 LYS HD3 . 34239 1 60 . 1 1 9 9 LYS CA C 13 58.332 0.000 . . . . . . A 745 LYS CA . 34239 1 61 . 1 1 9 9 LYS N N 15 118.588 0.338 . . . . . . A 745 LYS N . 34239 1 62 . 1 1 10 10 PHE H H 1 8.368 0.008 . . . . . . A 746 PHE H . 34239 1 63 . 1 1 10 10 PHE HA H 1 4.203 0.028 . . . . . . A 746 PHE HA . 34239 1 64 . 1 1 10 10 PHE HB2 H 1 3.135 0.030 . . . . . . A 746 PHE HB2 . 34239 1 65 . 1 1 10 10 PHE HB3 H 1 3.135 0.030 . . . . . . A 746 PHE HB3 . 34239 1 66 . 1 1 10 10 PHE HD1 H 1 7.111 0.000 . . . . . . A 746 PHE HD1 . 34239 1 67 . 1 1 10 10 PHE HD2 H 1 7.111 0.000 . . . . . . A 746 PHE HD2 . 34239 1 68 . 1 1 10 10 PHE CA C 13 61.053 0.583 . . . . . . A 746 PHE CA . 34239 1 69 . 1 1 10 10 PHE CB C 13 38.576 0.000 . . . . . . A 746 PHE CB . 34239 1 70 . 1 1 10 10 PHE N N 15 111.615 26.639 . . . . . . A 746 PHE N . 34239 1 71 . 1 1 11 11 TYR H H 1 8.128 0.173 . . . . . . A 747 TYR H . 34239 1 72 . 1 1 11 11 TYR HA H 1 4.122 0.020 . . . . . . A 747 TYR HA . 34239 1 73 . 1 1 11 11 TYR HB2 H 1 3.189 0.009 . . . . . . A 747 TYR HB2 . 34239 1 74 . 1 1 11 11 TYR HB3 H 1 3.189 0.009 . . . . . . A 747 TYR HB3 . 34239 1 75 . 1 1 11 11 TYR HE1 H 1 7.115 0.037 . . . . . . A 747 TYR HE1 . 34239 1 76 . 1 1 11 11 TYR HE2 H 1 7.115 0.037 . . . . . . A 747 TYR HE2 . 34239 1 77 . 1 1 11 11 TYR CA C 13 61.007 0.006 . . . . . . A 747 TYR CA . 34239 1 78 . 1 1 11 11 TYR CB C 13 37.938 0.411 . . . . . . A 747 TYR CB . 34239 1 79 . 1 1 11 11 TYR CE1 C 13 92.892 0.000 . . . . . . A 747 TYR CE1 . 34239 1 80 . 1 1 11 11 TYR N N 15 117.472 0.489 . . . . . . A 747 TYR N . 34239 1 81 . 1 1 12 12 GLU H H 1 8.088 0.008 . . . . . . A 748 GLU H . 34239 1 82 . 1 1 12 12 GLU HA H 1 4.010 0.048 . . . . . . A 748 GLU HA . 34239 1 83 . 1 1 12 12 GLU HB2 H 1 2.081 0.040 . . . . . . A 748 GLU HB2 . 34239 1 84 . 1 1 12 12 GLU HB3 H 1 2.081 0.040 . . . . . . A 748 GLU HB3 . 34239 1 85 . 1 1 12 12 GLU HG2 H 1 2.337 0.048 . . . . . . A 748 GLU HG2 . 34239 1 86 . 1 1 12 12 GLU HG3 H 1 2.337 0.048 . . . . . . A 748 GLU HG3 . 34239 1 87 . 1 1 12 12 GLU CA C 13 58.059 0.032 . . . . . . A 748 GLU CA . 34239 1 88 . 1 1 12 12 GLU N N 15 117.921 0.058 . . . . . . A 748 GLU N . 34239 1 89 . 1 1 13 13 ILE H H 1 7.918 0.013 . . . . . . A 749 ILE H . 34239 1 90 . 1 1 13 13 ILE HA H 1 4.063 0.040 . . . . . . A 749 ILE HA . 34239 1 91 . 1 1 13 13 ILE HB H 1 1.896 0.019 . . . . . . A 749 ILE HB . 34239 1 92 . 1 1 13 13 ILE HG12 H 1 1.524 0.025 . . . . . . A 749 ILE HG12 . 34239 1 93 . 1 1 13 13 ILE HG13 H 1 1.524 0.025 . . . . . . A 749 ILE HG13 . 34239 1 94 . 1 1 13 13 ILE HD11 H 1 0.793 0.002 . . . . . . A 749 ILE HD11 . 34239 1 95 . 1 1 13 13 ILE HD12 H 1 0.793 0.002 . . . . . . A 749 ILE HD12 . 34239 1 96 . 1 1 13 13 ILE HD13 H 1 0.793 0.002 . . . . . . A 749 ILE HD13 . 34239 1 97 . 1 1 13 13 ILE CA C 13 59.189 0.000 . . . . . . A 749 ILE CA . 34239 1 98 . 1 1 13 13 ILE N N 15 119.996 0.534 . . . . . . A 749 ILE N . 34239 1 99 . 1 1 14 14 ILE H H 1 7.831 0.014 . . . . . . A 750 ILE H . 34239 1 100 . 1 1 14 14 ILE HA H 1 3.825 0.030 . . . . . . A 750 ILE HA . 34239 1 101 . 1 1 14 14 ILE HB H 1 1.919 0.006 . . . . . . A 750 ILE HB . 34239 1 102 . 1 1 14 14 ILE HG12 H 1 1.266 0.115 . . . . . . A 750 ILE HG12 . 34239 1 103 . 1 1 14 14 ILE HG13 H 1 1.266 0.115 . . . . . . A 750 ILE HG13 . 34239 1 104 . 1 1 14 14 ILE HG21 H 1 1.011 0.000 . . . . . . A 750 ILE HG21 . 34239 1 105 . 1 1 14 14 ILE HG22 H 1 1.011 0.000 . . . . . . A 750 ILE HG22 . 34239 1 106 . 1 1 14 14 ILE HG23 H 1 1.011 0.000 . . . . . . A 750 ILE HG23 . 34239 1 107 . 1 1 14 14 ILE HD11 H 1 0.830 0.005 . . . . . . A 750 ILE HD11 . 34239 1 108 . 1 1 14 14 ILE HD12 H 1 0.830 0.005 . . . . . . A 750 ILE HD12 . 34239 1 109 . 1 1 14 14 ILE HD13 H 1 0.830 0.005 . . . . . . A 750 ILE HD13 . 34239 1 110 . 1 1 14 14 ILE CA C 13 60.388 0.000 . . . . . . A 750 ILE CA . 34239 1 111 . 1 1 14 14 ILE N N 15 118.343 0.031 . . . . . . A 750 ILE N . 34239 1 112 . 1 1 15 15 LEU H H 1 7.938 0.026 . . . . . . A 751 LEU H . 34239 1 113 . 1 1 15 15 LEU HA H 1 3.999 0.031 . . . . . . A 751 LEU HA . 34239 1 114 . 1 1 15 15 LEU HB2 H 1 1.701 0.052 . . . . . . A 751 LEU HB2 . 34239 1 115 . 1 1 15 15 LEU HB3 H 1 1.701 0.052 . . . . . . A 751 LEU HB3 . 34239 1 116 . 1 1 15 15 LEU HD11 H 1 0.807 0.006 . . . . . . A 751 LEU HD11 . 34239 1 117 . 1 1 15 15 LEU HD12 H 1 0.807 0.006 . . . . . . A 751 LEU HD12 . 34239 1 118 . 1 1 15 15 LEU HD13 H 1 0.807 0.006 . . . . . . A 751 LEU HD13 . 34239 1 119 . 1 1 15 15 LEU HD21 H 1 0.807 0.006 . . . . . . A 751 LEU HD21 . 34239 1 120 . 1 1 15 15 LEU HD22 H 1 0.807 0.006 . . . . . . A 751 LEU HD22 . 34239 1 121 . 1 1 15 15 LEU HD23 H 1 0.807 0.006 . . . . . . A 751 LEU HD23 . 34239 1 122 . 1 1 15 15 LEU CA C 13 62.522 0.000 . . . . . . A 751 LEU CA . 34239 1 123 . 1 1 15 15 LEU N N 15 120.068 0.226 . . . . . . A 751 LEU N . 34239 1 124 . 1 1 16 16 ASP H H 1 7.733 0.020 . . . . . . A 752 ASP H . 34239 1 125 . 1 1 16 16 ASP HA H 1 4.514 0.009 . . . . . . A 752 ASP HA . 34239 1 126 . 1 1 16 16 ASP HB2 H 1 2.711 0.062 . . . . . . A 752 ASP HB2 . 34239 1 127 . 1 1 16 16 ASP HB3 H 1 2.711 0.062 . . . . . . A 752 ASP HB3 . 34239 1 128 . 1 1 16 16 ASP CA C 13 56.789 0.099 . . . . . . A 752 ASP CA . 34239 1 129 . 1 1 16 16 ASP CB C 13 41.197 0.000 . . . . . . A 752 ASP CB . 34239 1 130 . 1 1 16 16 ASP N N 15 119.459 0.180 . . . . . . A 752 ASP N . 34239 1 131 . 1 1 17 17 ILE H H 1 8.003 0.012 . . . . . . A 753 ILE H . 34239 1 132 . 1 1 17 17 ILE HA H 1 3.876 0.027 . . . . . . A 753 ILE HA . 34239 1 133 . 1 1 17 17 ILE HB H 1 1.906 0.008 . . . . . . A 753 ILE HB . 34239 1 134 . 1 1 17 17 ILE HG12 H 1 1.080 0.000 . . . . . . A 753 ILE HG12 . 34239 1 135 . 1 1 17 17 ILE HG13 H 1 1.080 0.000 . . . . . . A 753 ILE HG13 . 34239 1 136 . 1 1 17 17 ILE HG21 H 1 0.894 0.000 . . . . . . A 753 ILE HG21 . 34239 1 137 . 1 1 17 17 ILE HG22 H 1 0.894 0.000 . . . . . . A 753 ILE HG22 . 34239 1 138 . 1 1 17 17 ILE HG23 H 1 0.894 0.000 . . . . . . A 753 ILE HG23 . 34239 1 139 . 1 1 17 17 ILE CA C 13 64.227 0.334 . . . . . . A 753 ILE CA . 34239 1 140 . 1 1 17 17 ILE N N 15 120.007 0.063 . . . . . . A 753 ILE N . 34239 1 141 . 1 1 18 18 GLU H H 1 8.389 0.022 . . . . . . A 754 GLU H . 34239 1 142 . 1 1 18 18 GLU HA H 1 4.068 0.021 . . . . . . A 754 GLU HA . 34239 1 143 . 1 1 18 18 GLU HB2 H 1 2.124 0.020 . . . . . . A 754 GLU HB2 . 34239 1 144 . 1 1 18 18 GLU HB3 H 1 2.124 0.020 . . . . . . A 754 GLU HB3 . 34239 1 145 . 1 1 18 18 GLU CA C 13 58.836 0.055 . . . . . . A 754 GLU CA . 34239 1 146 . 1 1 18 18 GLU CB C 13 29.435 0.000 . . . . . . A 754 GLU CB . 34239 1 147 . 1 1 18 18 GLU N N 15 121.040 0.018 . . . . . . A 754 GLU N . 34239 1 148 . 1 1 19 19 GLN H H 1 8.221 0.014 . . . . . . A 755 GLN H . 34239 1 149 . 1 1 19 19 GLN HA H 1 4.133 0.008 . . . . . . A 755 GLN HA . 34239 1 150 . 1 1 19 19 GLN HB2 H 1 2.152 0.039 . . . . . . A 755 GLN HB2 . 34239 1 151 . 1 1 19 19 GLN HB3 H 1 2.152 0.039 . . . . . . A 755 GLN HB3 . 34239 1 152 . 1 1 19 19 GLN CA C 13 57.850 0.419 . . . . . . A 755 GLN CA . 34239 1 153 . 1 1 19 19 GLN CB C 13 28.789 0.000 . . . . . . A 755 GLN CB . 34239 1 154 . 1 1 19 19 GLN N N 15 117.395 0.082 . . . . . . A 755 GLN N . 34239 1 155 . 1 1 20 20 ASN H H 1 8.127 0.011 . . . . . . A 756 ASN H . 34239 1 156 . 1 1 20 20 ASN HA H 1 4.663 0.009 . . . . . . A 756 ASN HA . 34239 1 157 . 1 1 20 20 ASN HB2 H 1 2.807 0.010 . . . . . . A 756 ASN HB2 . 34239 1 158 . 1 1 20 20 ASN HB3 H 1 2.807 0.010 . . . . . . A 756 ASN HB3 . 34239 1 159 . 1 1 20 20 ASN CA C 13 54.230 0.013 . . . . . . A 756 ASN CA . 34239 1 160 . 1 1 20 20 ASN CB C 13 39.125 0.000 . . . . . . A 756 ASN CB . 34239 1 161 . 1 1 20 20 ASN N N 15 116.880 0.049 . . . . . . A 756 ASN N . 34239 1 162 . 1 1 21 21 ASN H H 1 8.238 0.022 . . . . . . A 757 ASN H . 34239 1 163 . 1 1 21 21 ASN HA H 1 4.748 0.011 . . . . . . A 757 ASN HA . 34239 1 164 . 1 1 21 21 ASN HB2 H 1 2.897 0.021 . . . . . . A 757 ASN HB2 . 34239 1 165 . 1 1 21 21 ASN HB3 H 1 2.730 0.023 . . . . . . A 757 ASN HB3 . 34239 1 166 . 1 1 21 21 ASN CA C 13 53.950 0.033 . . . . . . A 757 ASN CA . 34239 1 167 . 1 1 21 21 ASN CB C 13 39.115 0.000 . . . . . . A 757 ASN CB . 34239 1 168 . 1 1 21 21 ASN N N 15 118.284 0.024 . . . . . . A 757 ASN N . 34239 1 169 . 1 1 22 22 VAL H H 1 8.047 0.005 . . . . . . A 758 VAL H . 34239 1 170 . 1 1 22 22 VAL HA H 1 4.042 0.023 . . . . . . A 758 VAL HA . 34239 1 171 . 1 1 22 22 VAL HB H 1 2.195 0.032 . . . . . . A 758 VAL HB . 34239 1 172 . 1 1 22 22 VAL HG11 H 1 0.955 0.015 . . . . . . A 758 VAL HG11 . 34239 1 173 . 1 1 22 22 VAL HG12 H 1 0.955 0.015 . . . . . . A 758 VAL HG12 . 34239 1 174 . 1 1 22 22 VAL HG13 H 1 0.955 0.015 . . . . . . A 758 VAL HG13 . 34239 1 175 . 1 1 22 22 VAL HG21 H 1 0.955 0.015 . . . . . . A 758 VAL HG21 . 34239 1 176 . 1 1 22 22 VAL HG22 H 1 0.955 0.015 . . . . . . A 758 VAL HG22 . 34239 1 177 . 1 1 22 22 VAL HG23 H 1 0.955 0.015 . . . . . . A 758 VAL HG23 . 34239 1 178 . 1 1 22 22 VAL CA C 13 63.518 0.004 . . . . . . A 758 VAL CA . 34239 1 179 . 1 1 22 22 VAL CB C 13 32.100 0.000 . . . . . . A 758 VAL CB . 34239 1 180 . 1 1 22 22 VAL N N 15 119.072 0.190 . . . . . . A 758 VAL N . 34239 1 181 . 1 1 23 23 GLN H H 1 8.405 0.018 . . . . . . A 759 GLN H . 34239 1 182 . 1 1 23 23 GLN HA H 1 4.255 0.019 . . . . . . A 759 GLN HA . 34239 1 183 . 1 1 23 23 GLN HB2 H 1 2.104 0.019 . . . . . . A 759 GLN HB2 . 34239 1 184 . 1 1 23 23 GLN HB3 H 1 2.017 0.005 . . . . . . A 759 GLN HB3 . 34239 1 185 . 1 1 23 23 GLN CA C 13 56.755 0.026 . . . . . . A 759 GLN CA . 34239 1 186 . 1 1 23 23 GLN CB C 13 28.856 0.000 . . . . . . A 759 GLN CB . 34239 1 187 . 1 1 23 23 GLN N N 15 121.028 0.025 . . . . . . A 759 GLN N . 34239 1 188 . 1 1 24 24 GLY H H 1 8.247 0.180 . . . . . . A 760 GLY H . 34239 1 189 . 1 1 24 24 GLY HA2 H 1 4.121 0.197 . . . . . . A 760 GLY HA2 . 34239 1 190 . 1 1 24 24 GLY HA3 H 1 4.121 0.197 . . . . . . A 760 GLY HA3 . 34239 1 191 . 1 1 24 24 GLY CA C 13 45.809 0.027 . . . . . . A 760 GLY CA . 34239 1 192 . 1 1 24 24 GLY N N 15 119.734 2.948 . . . . . . A 760 GLY N . 34239 1 193 . 1 1 25 25 LYS H H 1 8.136 0.019 . . . . . . A 761 LYS H . 34239 1 194 . 1 1 25 25 LYS HA H 1 4.188 0.101 . . . . . . A 761 LYS HA . 34239 1 195 . 1 1 25 25 LYS HB2 H 1 1.830 0.017 . . . . . . A 761 LYS HB2 . 34239 1 196 . 1 1 25 25 LYS HB3 H 1 1.830 0.017 . . . . . . A 761 LYS HB3 . 34239 1 197 . 1 1 25 25 LYS HG2 H 1 1.335 0.000 . . . . . . A 761 LYS HG2 . 34239 1 198 . 1 1 25 25 LYS HG3 H 1 1.335 0.000 . . . . . . A 761 LYS HG3 . 34239 1 199 . 1 1 25 25 LYS CA C 13 57.020 0.403 . . . . . . A 761 LYS CA . 34239 1 200 . 1 1 25 25 LYS CB C 13 33.020 0.000 . . . . . . A 761 LYS CB . 34239 1 201 . 1 1 25 25 LYS N N 15 120.069 0.021 . . . . . . A 761 LYS N . 34239 1 202 . 1 1 26 26 THR H H 1 8.101 0.017 . . . . . . A 762 THR H . 34239 1 203 . 1 1 26 26 THR HA H 1 4.338 0.045 . . . . . . A 762 THR HA . 34239 1 204 . 1 1 26 26 THR HB H 1 4.650 0.175 . . . . . . A 762 THR HB . 34239 1 205 . 1 1 26 26 THR CA C 13 61.134 1.377 . . . . . . A 762 THR CA . 34239 1 206 . 1 1 26 26 THR CB C 13 69.847 0.074 . . . . . . A 762 THR CB . 34239 1 207 . 1 1 26 26 THR N N 15 113.101 0.036 . . . . . . A 762 THR N . 34239 1 208 . 1 1 27 27 GLY H H 1 8.437 0.035 . . . . . . A 763 GLY H . 34239 1 209 . 1 1 27 27 GLY HA2 H 1 3.963 0.018 . . . . . . A 763 GLY HA2 . 34239 1 210 . 1 1 27 27 GLY HA3 H 1 3.963 0.018 . . . . . . A 763 GLY HA3 . 34239 1 211 . 1 1 27 27 GLY CA C 13 45.914 0.010 . . . . . . A 763 GLY CA . 34239 1 212 . 1 1 27 27 GLY N N 15 121.042 2.869 . . . . . . A 763 GLY N . 34239 1 213 . 1 1 28 28 ILE H H 1 8.165 0.026 . . . . . . A 764 ILE H . 34239 1 214 . 1 1 28 28 ILE HA H 1 4.026 0.023 . . . . . . A 764 ILE HA . 34239 1 215 . 1 1 28 28 ILE HB H 1 1.909 0.006 . . . . . . A 764 ILE HB . 34239 1 216 . 1 1 28 28 ILE HG12 H 1 1.420 0.117 . . . . . . A 764 ILE HG12 . 34239 1 217 . 1 1 28 28 ILE HG13 H 1 1.420 0.117 . . . . . . A 764 ILE HG13 . 34239 1 218 . 1 1 28 28 ILE HG21 H 1 0.894 0.007 . . . . . . A 764 ILE HG21 . 34239 1 219 . 1 1 28 28 ILE HG22 H 1 0.894 0.007 . . . . . . A 764 ILE HG22 . 34239 1 220 . 1 1 28 28 ILE HG23 H 1 0.894 0.007 . . . . . . A 764 ILE HG23 . 34239 1 221 . 1 1 28 28 ILE CA C 13 59.331 0.000 . . . . . . A 764 ILE CA . 34239 1 222 . 1 1 28 28 ILE N N 15 120.090 0.041 . . . . . . A 764 ILE N . 34239 1 223 . 1 1 29 29 GLN H H 1 8.420 0.028 . . . . . . A 765 GLN H . 34239 1 224 . 1 1 29 29 GLN HA H 1 4.098 0.028 . . . . . . A 765 GLN HA . 34239 1 225 . 1 1 29 29 GLN HB2 H 1 2.350 0.048 . . . . . . A 765 GLN HB2 . 34239 1 226 . 1 1 29 29 GLN HB3 H 1 2.062 0.023 . . . . . . A 765 GLN HB3 . 34239 1 227 . 1 1 29 29 GLN CA C 13 58.691 0.416 . . . . . . A 765 GLN CA . 34239 1 228 . 1 1 29 29 GLN CB C 13 28.690 0.000 . . . . . . A 765 GLN CB . 34239 1 229 . 1 1 29 29 GLN N N 15 121.495 0.689 . . . . . . A 765 GLN N . 34239 1 230 . 1 1 30 30 GLN H H 1 8.154 0.012 . . . . . . A 766 GLN H . 34239 1 231 . 1 1 30 30 GLN HA H 1 4.239 0.019 . . . . . . A 766 GLN HA . 34239 1 232 . 1 1 30 30 GLN HB2 H 1 2.058 0.017 . . . . . . A 766 GLN HB2 . 34239 1 233 . 1 1 30 30 GLN HB3 H 1 2.058 0.017 . . . . . . A 766 GLN HB3 . 34239 1 234 . 1 1 30 30 GLN CA C 13 57.098 0.076 . . . . . . A 766 GLN CA . 34239 1 235 . 1 1 30 30 GLN CB C 13 28.641 0.000 . . . . . . A 766 GLN CB . 34239 1 236 . 1 1 30 30 GLN N N 15 118.402 0.464 . . . . . . A 766 GLN N . 34239 1 237 . 1 1 31 31 LEU H H 1 7.877 0.014 . . . . . . A 767 LEU H . 34239 1 238 . 1 1 31 31 LEU HA H 1 4.322 0.024 . . . . . . A 767 LEU HA . 34239 1 239 . 1 1 31 31 LEU HB2 H 1 1.738 0.029 . . . . . . A 767 LEU HB2 . 34239 1 240 . 1 1 31 31 LEU HB3 H 1 1.738 0.029 . . . . . . A 767 LEU HB3 . 34239 1 241 . 1 1 31 31 LEU HD11 H 1 0.807 0.038 . . . . . . A 767 LEU HD11 . 34239 1 242 . 1 1 31 31 LEU HD12 H 1 0.807 0.038 . . . . . . A 767 LEU HD12 . 34239 1 243 . 1 1 31 31 LEU HD13 H 1 0.807 0.038 . . . . . . A 767 LEU HD13 . 34239 1 244 . 1 1 31 31 LEU HD21 H 1 0.807 0.038 . . . . . . A 767 LEU HD21 . 34239 1 245 . 1 1 31 31 LEU HD22 H 1 0.807 0.038 . . . . . . A 767 LEU HD22 . 34239 1 246 . 1 1 31 31 LEU HD23 H 1 0.807 0.038 . . . . . . A 767 LEU HD23 . 34239 1 247 . 1 1 31 31 LEU CA C 13 62.603 0.000 . . . . . . A 767 LEU CA . 34239 1 248 . 1 1 31 31 LEU N N 15 119.893 0.091 . . . . . . A 767 LEU N . 34239 1 249 . 1 1 32 32 GLN H H 1 7.802 0.020 . . . . . . A 768 GLN H . 34239 1 250 . 1 1 32 32 GLN HA H 1 4.437 0.242 . . . . . . A 768 GLN HA . 34239 1 251 . 1 1 32 32 GLN HB2 H 1 1.918 0.000 . . . . . . A 768 GLN HB2 . 34239 1 252 . 1 1 32 32 GLN HB3 H 1 1.813 0.019 . . . . . . A 768 GLN HB3 . 34239 1 253 . 1 1 32 32 GLN HG2 H 1 2.191 0.025 . . . . . . A 768 GLN HG2 . 34239 1 254 . 1 1 32 32 GLN HG3 H 1 2.191 0.025 . . . . . . A 768 GLN HG3 . 34239 1 255 . 1 1 32 32 GLN CA C 13 55.532 0.000 . . . . . . A 768 GLN CA . 34239 1 256 . 1 1 32 32 GLN N N 15 119.419 0.466 . . . . . . A 768 GLN N . 34239 1 257 . 1 1 33 33 LYS H H 1 7.619 0.028 . . . . . . A 769 LYS H . 34239 1 258 . 1 1 33 33 LYS HA H 1 4.182 0.013 . . . . . . A 769 LYS HA . 34239 1 259 . 1 1 33 33 LYS HB2 H 1 1.841 0.007 . . . . . . A 769 LYS HB2 . 34239 1 260 . 1 1 33 33 LYS HB3 H 1 1.841 0.007 . . . . . . A 769 LYS HB3 . 34239 1 261 . 1 1 33 33 LYS CA C 13 57.040 0.183 . . . . . . A 769 LYS CA . 34239 1 262 . 1 1 33 33 LYS CB C 13 33.064 0.000 . . . . . . A 769 LYS CB . 34239 1 263 . 1 1 33 33 LYS N N 15 116.117 0.021 . . . . . . A 769 LYS N . 34239 1 264 . 1 1 34 34 TRP H H 1 8.023 0.008 . . . . . . A 770 TRP H . 34239 1 265 . 1 1 34 34 TRP HA H 1 4.607 0.112 . . . . . . A 770 TRP HA . 34239 1 266 . 1 1 34 34 TRP HB2 H 1 3.411 0.017 . . . . . . A 770 TRP HB2 . 34239 1 267 . 1 1 34 34 TRP HB3 H 1 3.411 0.017 . . . . . . A 770 TRP HB3 . 34239 1 268 . 1 1 34 34 TRP HE1 H 1 10.512 0.027 . . . . . . A 770 TRP HE1 . 34239 1 269 . 1 1 34 34 TRP CA C 13 57.216 0.000 . . . . . . A 770 TRP CA . 34239 1 270 . 1 1 34 34 TRP N N 15 114.881 1.668 . . . . . . A 770 TRP N . 34239 1 271 . 1 1 34 34 TRP NE1 N 15 123.999 5.750 . . . . . . A 770 TRP NE1 . 34239 1 272 . 1 1 35 35 GLU H H 1 8.408 0.010 . . . . . . A 771 GLU H . 34239 1 273 . 1 1 35 35 GLU HA H 1 3.865 0.035 . . . . . . A 771 GLU HA . 34239 1 274 . 1 1 35 35 GLU HB2 H 1 2.080 0.012 . . . . . . A 771 GLU HB2 . 34239 1 275 . 1 1 35 35 GLU HB3 H 1 2.080 0.012 . . . . . . A 771 GLU HB3 . 34239 1 276 . 1 1 35 35 GLU CA C 13 59.912 0.380 . . . . . . A 771 GLU CA . 34239 1 277 . 1 1 35 35 GLU CB C 13 29.285 0.000 . . . . . . A 771 GLU CB . 34239 1 278 . 1 1 35 35 GLU N N 15 119.529 0.465 . . . . . . A 771 GLU N . 34239 1 279 . 1 1 36 36 ASP H H 1 8.148 0.015 . . . . . . A 772 ASP H . 34239 1 280 . 1 1 36 36 ASP HA H 1 4.354 0.035 . . . . . . A 772 ASP HA . 34239 1 281 . 1 1 36 36 ASP HB2 H 1 2.677 0.005 . . . . . . A 772 ASP HB2 . 34239 1 282 . 1 1 36 36 ASP HB3 H 1 2.293 0.152 . . . . . . A 772 ASP HB3 . 34239 1 283 . 1 1 36 36 ASP CA C 13 56.963 0.211 . . . . . . A 772 ASP CA . 34239 1 284 . 1 1 36 36 ASP CB C 13 40.357 0.000 . . . . . . A 772 ASP CB . 34239 1 285 . 1 1 36 36 ASP N N 15 118.450 0.051 . . . . . . A 772 ASP N . 34239 1 286 . 1 1 37 37 TRP H H 1 7.932 0.050 . . . . . . A 773 TRP H . 34239 1 287 . 1 1 37 37 TRP HA H 1 4.352 0.100 . . . . . . A 773 TRP HA . 34239 1 288 . 1 1 37 37 TRP HB2 H 1 3.537 0.022 . . . . . . A 773 TRP HB2 . 34239 1 289 . 1 1 37 37 TRP HB3 H 1 3.300 0.035 . . . . . . A 773 TRP HB3 . 34239 1 290 . 1 1 37 37 TRP HD1 H 1 7.263 0.000 . . . . . . A 773 TRP HD1 . 34239 1 291 . 1 1 37 37 TRP HE1 H 1 10.424 0.049 . . . . . . A 773 TRP HE1 . 34239 1 292 . 1 1 37 37 TRP CA C 13 61.338 0.060 . . . . . . A 773 TRP CA . 34239 1 293 . 1 1 37 37 TRP CB C 13 29.151 0.000 . . . . . . A 773 TRP CB . 34239 1 294 . 1 1 37 37 TRP N N 15 120.979 0.203 . . . . . . A 773 TRP N . 34239 1 295 . 1 1 37 37 TRP NE1 N 15 123.126 5.386 . . . . . . A 773 TRP NE1 . 34239 1 296 . 1 1 38 38 VAL H H 1 8.282 0.016 . . . . . . A 774 VAL H . 34239 1 297 . 1 1 38 38 VAL HA H 1 3.626 0.026 . . . . . . A 774 VAL HA . 34239 1 298 . 1 1 38 38 VAL HB H 1 2.131 0.000 . . . . . . A 774 VAL HB . 34239 1 299 . 1 1 38 38 VAL HG11 H 1 1.052 0.038 . . . . . . A 774 VAL HG11 . 34239 1 300 . 1 1 38 38 VAL HG12 H 1 1.052 0.038 . . . . . . A 774 VAL HG12 . 34239 1 301 . 1 1 38 38 VAL HG13 H 1 1.052 0.038 . . . . . . A 774 VAL HG13 . 34239 1 302 . 1 1 38 38 VAL HG21 H 1 0.938 0.013 . . . . . . A 774 VAL HG21 . 34239 1 303 . 1 1 38 38 VAL HG22 H 1 0.938 0.013 . . . . . . A 774 VAL HG22 . 34239 1 304 . 1 1 38 38 VAL HG23 H 1 0.938 0.013 . . . . . . A 774 VAL HG23 . 34239 1 305 . 1 1 38 38 VAL CA C 13 61.411 0.000 . . . . . . A 774 VAL CA . 34239 1 306 . 1 1 38 38 VAL N N 15 118.522 0.058 . . . . . . A 774 VAL N . 34239 1 307 . 1 1 39 39 ARG H H 1 8.097 0.005 . . . . . . A 775 ARG H . 34239 1 308 . 1 1 39 39 ARG HA H 1 4.231 0.171 . . . . . . A 775 ARG HA . 34239 1 309 . 1 1 39 39 ARG N N 15 119.012 3.595 . . . . . . A 775 ARG N . 34239 1 310 . 1 1 40 40 TRP H H 1 7.865 0.023 . . . . . . A 776 TRP H . 34239 1 311 . 1 1 40 40 TRP HA H 1 4.288 0.023 . . . . . . A 776 TRP HA . 34239 1 312 . 1 1 40 40 TRP HB2 H 1 3.389 0.025 . . . . . . A 776 TRP HB2 . 34239 1 313 . 1 1 40 40 TRP HB3 H 1 3.389 0.025 . . . . . . A 776 TRP HB3 . 34239 1 314 . 1 1 40 40 TRP HE1 H 1 10.511 0.018 . . . . . . A 776 TRP HE1 . 34239 1 315 . 1 1 40 40 TRP CA C 13 61.455 0.000 . . . . . . A 776 TRP CA . 34239 1 316 . 1 1 40 40 TRP N N 15 120.025 0.009 . . . . . . A 776 TRP N . 34239 1 317 . 1 1 40 40 TRP NE1 N 15 120.539 4.580 . . . . . . A 776 TRP NE1 . 34239 1 318 . 1 1 41 41 ILE H H 1 8.493 0.020 . . . . . . A 777 ILE H . 34239 1 319 . 1 1 41 41 ILE HA H 1 3.648 0.016 . . . . . . A 777 ILE HA . 34239 1 320 . 1 1 41 41 ILE HB H 1 2.050 0.075 . . . . . . A 777 ILE HB . 34239 1 321 . 1 1 41 41 ILE HG12 H 1 1.484 0.096 . . . . . . A 777 ILE HG12 . 34239 1 322 . 1 1 41 41 ILE HG13 H 1 1.484 0.096 . . . . . . A 777 ILE HG13 . 34239 1 323 . 1 1 41 41 ILE HG21 H 1 0.988 0.012 . . . . . . A 777 ILE HG21 . 34239 1 324 . 1 1 41 41 ILE HG22 H 1 0.988 0.012 . . . . . . A 777 ILE HG22 . 34239 1 325 . 1 1 41 41 ILE HG23 H 1 0.988 0.012 . . . . . . A 777 ILE HG23 . 34239 1 326 . 1 1 41 41 ILE CA C 13 61.471 0.000 . . . . . . A 777 ILE CA . 34239 1 327 . 1 1 41 41 ILE N N 15 118.531 0.039 . . . . . . A 777 ILE N . 34239 1 328 . 1 1 42 42 GLY H H 1 8.073 0.008 . . . . . . A 778 GLY H . 34239 1 329 . 1 1 42 42 GLY HA2 H 1 3.853 0.033 . . . . . . A 778 GLY HA2 . 34239 1 330 . 1 1 42 42 GLY HA3 H 1 3.853 0.033 . . . . . . A 778 GLY HA3 . 34239 1 331 . 1 1 42 42 GLY CA C 13 46.587 0.011 . . . . . . A 778 GLY CA . 34239 1 332 . 1 1 42 42 GLY N N 15 114.645 3.808 . . . . . . A 778 GLY N . 34239 1 333 . 1 1 43 43 ASN H H 1 7.412 0.668 . . . . . . A 779 ASN H . 34239 1 334 . 1 1 43 43 ASN HA H 1 4.826 0.022 . . . . . . A 779 ASN HA . 34239 1 335 . 1 1 43 43 ASN HB2 H 1 2.756 0.021 . . . . . . A 779 ASN HB2 . 34239 1 336 . 1 1 43 43 ASN HB3 H 1 2.678 0.029 . . . . . . A 779 ASN HB3 . 34239 1 337 . 1 1 43 43 ASN CA C 13 53.260 0.063 . . . . . . A 779 ASN CA . 34239 1 338 . 1 1 43 43 ASN CB C 13 39.672 0.000 . . . . . . A 779 ASN CB . 34239 1 339 . 1 1 43 43 ASN N N 15 116.699 0.078 . . . . . . A 779 ASN N . 34239 1 340 . 1 1 44 44 ILE H H 1 7.800 0.015 . . . . . . A 780 ILE H . 34239 1 341 . 1 1 44 44 ILE HA H 1 3.783 0.026 . . . . . . A 780 ILE HA . 34239 1 342 . 1 1 44 44 ILE HB H 1 2.101 0.000 . . . . . . A 780 ILE HB . 34239 1 343 . 1 1 44 44 ILE HG21 H 1 1.663 0.005 . . . . . . A 780 ILE HG21 . 34239 1 344 . 1 1 44 44 ILE HG22 H 1 1.663 0.005 . . . . . . A 780 ILE HG22 . 34239 1 345 . 1 1 44 44 ILE HG23 H 1 1.663 0.005 . . . . . . A 780 ILE HG23 . 34239 1 346 . 1 1 44 44 ILE HD11 H 1 0.904 0.021 . . . . . . A 780 ILE HD11 . 34239 1 347 . 1 1 44 44 ILE HD12 H 1 0.904 0.021 . . . . . . A 780 ILE HD12 . 34239 1 348 . 1 1 44 44 ILE HD13 H 1 0.904 0.021 . . . . . . A 780 ILE HD13 . 34239 1 349 . 1 1 44 44 ILE CA C 13 60.065 0.000 . . . . . . A 780 ILE CA . 34239 1 350 . 1 1 44 44 ILE N N 15 121.083 0.039 . . . . . . A 780 ILE N . 34239 1 351 . 1 1 45 45 PRO HG2 H 1 2.042 0.000 . . . . . . A 781 PRO HG2 . 34239 1 352 . 1 1 45 45 PRO HG3 H 1 2.042 0.000 . . . . . . A 781 PRO HG3 . 34239 1 353 . 1 1 45 45 PRO HD2 H 1 3.854 0.006 . . . . . . A 781 PRO HD2 . 34239 1 354 . 1 1 45 45 PRO HD3 H 1 3.854 0.006 . . . . . . A 781 PRO HD3 . 34239 1 355 . 1 1 46 46 GLN H H 1 7.946 0.044 . . . . . . A 782 GLN H . 34239 1 356 . 1 1 46 46 GLN HA H 1 3.985 0.029 . . . . . . A 782 GLN HA . 34239 1 357 . 1 1 46 46 GLN HB2 H 1 2.021 0.026 . . . . . . A 782 GLN HB2 . 34239 1 358 . 1 1 46 46 GLN HB3 H 1 2.021 0.026 . . . . . . A 782 GLN HB3 . 34239 1 359 . 1 1 46 46 GLN CA C 13 65.547 0.000 . . . . . . A 782 GLN CA . 34239 1 360 . 1 1 46 46 GLN N N 15 119.632 0.408 . . . . . . A 782 GLN N . 34239 1 361 . 1 1 47 47 TYR H H 1 7.939 0.011 . . . . . . A 783 TYR H . 34239 1 362 . 1 1 47 47 TYR HA H 1 4.260 0.023 . . . . . . A 783 TYR HA . 34239 1 363 . 1 1 47 47 TYR HB2 H 1 3.154 0.034 . . . . . . A 783 TYR HB2 . 34239 1 364 . 1 1 47 47 TYR HB3 H 1 3.154 0.034 . . . . . . A 783 TYR HB3 . 34239 1 365 . 1 1 47 47 TYR HE1 H 1 7.149 0.005 . . . . . . A 783 TYR HE1 . 34239 1 366 . 1 1 47 47 TYR HE2 H 1 7.149 0.005 . . . . . . A 783 TYR HE2 . 34239 1 367 . 1 1 47 47 TYR CA C 13 57.352 0.000 . . . . . . A 783 TYR CA . 34239 1 368 . 1 1 47 47 TYR CE1 C 13 92.486 0.000 . . . . . . A 783 TYR CE1 . 34239 1 369 . 1 1 47 47 TYR N N 15 119.882 0.037 . . . . . . A 783 TYR N . 34239 1 370 . 1 1 48 48 LEU H H 1 7.738 0.026 . . . . . . A 784 LEU H . 34239 1 371 . 1 1 48 48 LEU HA H 1 4.134 0.011 . . . . . . A 784 LEU HA . 34239 1 372 . 1 1 48 48 LEU HB2 H 1 1.862 0.013 . . . . . . A 784 LEU HB2 . 34239 1 373 . 1 1 48 48 LEU HB3 H 1 1.862 0.013 . . . . . . A 784 LEU HB3 . 34239 1 374 . 1 1 48 48 LEU HD11 H 1 0.872 0.039 . . . . . . A 784 LEU HD11 . 34239 1 375 . 1 1 48 48 LEU HD12 H 1 0.872 0.039 . . . . . . A 784 LEU HD12 . 34239 1 376 . 1 1 48 48 LEU HD13 H 1 0.872 0.039 . . . . . . A 784 LEU HD13 . 34239 1 377 . 1 1 48 48 LEU HD21 H 1 0.872 0.039 . . . . . . A 784 LEU HD21 . 34239 1 378 . 1 1 48 48 LEU HD22 H 1 0.872 0.039 . . . . . . A 784 LEU HD22 . 34239 1 379 . 1 1 48 48 LEU HD23 H 1 0.872 0.039 . . . . . . A 784 LEU HD23 . 34239 1 380 . 1 1 48 48 LEU CA C 13 57.971 0.000 . . . . . . A 784 LEU CA . 34239 1 381 . 1 1 48 48 LEU N N 15 116.447 0.029 . . . . . . A 784 LEU N . 34239 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34239 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 1 2.192 120.966 8.383 1 U 2.54e+08 0 e 0 132 142 141 2 3.997 120.996 8.412 1 U 1.1e+09 0 e 0 131 142 141 3 2.077 121.030 8.398 1 U 1.3e+09 0 e 0 139 142 141 4 4.502 120.005 8.009 1 U 5.61e+07 0 e 0 93 101 100 5 3.856 120.005 7.999 1 U 2.13e+10 0 e 0 98 101 100 6 2.740 120.005 7.999 1 U 3.06e+08 0 e 0 96 101 100 7 1.918 120.005 8.004 1 U 9.87e+08 0 e 0 99 101 100 8 1.080 120.005 7.995 1 U 3.58e+08 0 e 0 102 101 100 9 0.894 120.005 7.999 1 U 6.62e+08 0 e 0 103 101 100 10 2.131 121.036 8.394 1 U 2.66e+09 0 e 0 109 108 107 11 4.036 117.374 8.215 1 U 1.96e+08 0 e 0 106 114 113 12 4.133 117.374 8.215 1 U 4.97e+10 0 e 0 112 114 113 13 2.131 117.374 8.225 1 U 1.26e+09 0 e 0 115 114 113 14 2.114 117.374 8.225 1 U 5.08e+08 0 e 0 109 114 113 15 4.141 116.907 8.120 1 U 1.74e+09 0 e 0 112 120 119 16 2.106 116.907 8.125 1 U 2.55e+08 0 e 0 115 120 119 17 2.789 116.907 8.129 1 U 7.6e+08 0 e 0 121 120 119 18 4.658 116.907 8.129 1 U 8.65e+08 0 e 0 118 120 119 19 2.816 118.270 8.238 1 U 2.28e+08 0 e 0 121 128 127 20 4.763 118.270 8.238 1 U 2.65e+09 0 e 0 124 128 127 21 4.662 118.270 8.233 1 U -2.91e+08 0 e 0 118 128 127 22 4.750 119.108 8.044 1 U 1.04e+09 0 e 0 124 134 133 23 2.881 119.108 8.049 1 U 1.36e+08 0 e 0 125 134 133 24 2.756 119.108 8.049 1 U 1.85e+08 0 e 0 126 134 133 25 4.082 119.108 8.049 1 U 4.84e+10 0 e 0 131 134 133 26 2.157 119.108 8.053 1 U 1.45e+09 0 e 0 132 134 133 27 0.969 119.088 8.050 1 U 1.46e+09 0 e 0 135 134 133 28 2.013 121.047 8.399 1 U 2e+09 0 e 0 140 142 141 29 0.928 121.047 8.394 1 U 9.92e+08 0 e 0 135 142 141 30 4.240 120.603 8.309 1 U 5.44e+08 0 e 0 146 145 144 31 4.332 113.124 8.098 1 U 1.42e+09 0 e 0 156 159 158 32 4.730 113.124 8.098 1 U 1.38e+09 0 e 0 157 159 158 33 3.967 121.807 8.430 1 U -1.15e+08 0 e 0 163 162 161 34 4.024 120.131 8.160 1 U 1.91e+09 0 e 0 165 168 167 35 1.916 120.107 8.161 1 U 8.69e+08 0 e 0 166 168 167 36 1.468 120.107 8.156 1 U 4.66e+08 0 e 0 169 168 167 37 0.901 120.107 8.156 1 U 4.36e+08 0 e 0 170 168 167 38 4.728 121.807 8.426 1 U 5.24e+09 0 e 0 157 162 161 39 4.736 120.107 8.156 1 U 7.42e+08 0 e 0 157 168 167 40 4.221 119.401 7.774 1 U 2.13e+06 0 e 0 14 22 21 41 4.671 119.348 7.777 1 U 1.4e+10 0 e 0 20 22 21 42 2.834 119.308 7.793 1 U 1.62e+10 0 e 0 23 22 21 43 4.019 120.140 7.741 1 U 2.63e+09 0 e 0 25 27 26 44 4.604 120.173 7.738 1 U 3.05e+09 0 e 0 20 27 26 45 2.822 120.173 7.738 1 U 3.01e+08 0 e 0 23 27 26 46 1.675 120.156 7.743 1 U 5.48e+07 0 e 0 28 27 26 47 0.903 120.173 7.738 1 U 5.09e+08 0 e 0 29 27 26 48 3.822 117.845 8.340 1 U 1.25e+09 0 e 0 32 34 33 49 2.154 117.845 8.336 1 U 3.07e+08 0 e 0 35 34 33 50 4.008 117.845 8.345 1 U 1.42e+09 0 e 0 25 34 33 51 2.254 117.845 8.345 1 U 1.58e+09 0 e 0 41 34 33 52 1.679 117.845 8.345 1 U 4.57e+07 0 e 0 28 34 33 53 4.133 117.204 7.932 1 U 7.85e+08 0 e 0 38 40 39 54 3.804 117.204 7.931 1 U 6.11e+08 0 e 0 32 40 39 55 2.236 117.204 7.931 1 U 2.57e+09 0 e 0 41 40 39 56 4.061 118.647 7.928 1 U 2.58e+09 0 e 0 38 45 44 57 4.175 118.647 7.928 1 U -3.78e+08 0 e 0 43 45 44 58 2.227 118.647 7.923 1 U 1.11e+08 0 e 0 41 45 44 59 1.984 118.647 7.913 1 U 1.49e+08 0 e 0 46 45 44 60 1.794 118.647 7.928 1 U 1.6e+08 0 e 0 47 45 44 61 1.590 118.647 7.923 1 U 1.79e+07 0 e 0 48 45 44 62 2.760 119.410 7.721 1 U 3.47e+09 0 e 0 96 95 94 63 1.643 119.410 7.725 1 U 5.99e+08 0 e 0 89 95 94 64 3.940 119.410 7.726 1 U 1.78e+09 0 e 0 86 95 94 65 4.518 119.410 7.725 1 U 9.93e+09 0 e 0 93 95 94 66 3.866 121.030 8.390 1 U 4.38e+08 0 e 0 98 108 107 67 4.761 116.907 8.130 1 U 3.32e+08 0 e 0 124 120 119 68 2.109 119.108 8.044 1 U 2.03e+08 0 e 0 139 134 133 69 2.213 121.047 8.394 1 U 1.98e+09 0 e 0 132 142 141 70 4.106 121.047 8.400 1 U -5.62e+07 0 e 0 106 108 107 71 4.294 121.047 8.403 1 U 4.68e+09 0 e 0 138 142 141 72 3.989 121.698 8.427 1 U -1.13e+08 0 e 0 165 177 176 73 4.113 121.698 8.417 1 U 3.65e+10 0 e 0 173 177 176 74 4.249 118.511 8.144 1 U 1.19e+10 0 e 0 181 183 182 75 2.084 121.698 8.412 1 U 1e+10 0 e 0 174 177 176 76 2.084 118.241 8.157 1 U 1.81e+10 0 e 0 184 183 182 77 2.050 119.858 7.872 1 U -4.93e+08 0 e 0 184 188 187 78 0.845 119.858 7.883 1 U 6.7e+08 0 e 0 190 188 187 79 1.718 119.858 7.891 1 U 9.91e+09 0 e 0 189 188 187 80 3.856 119.396 8.412 1 U 5.96e+08 0 e 0 213 215 214 81 2.074 119.396 8.412 1 U 1.28e+09 0 e 0 216 215 214 82 2.097 118.455 8.151 1 U 1.81e+10 0 e 0 216 223 222 83 2.435 118.455 8.142 1 U 2.29e+09 0 e 0 221 223 222 84 2.673 118.455 8.128 1 U -1.36e+06 0 e 0 220 223 222 85 4.311 118.455 8.139 1 U -2.82e+06 0 e 0 219 223 222 86 4.322 121.040 7.936 1 U -1.15e+08 0 e 0 228 233 232 87 4.379 121.040 7.941 1 U 2.79e+09 0 e 0 219 233 232 88 3.552 121.040 7.941 1 U 2.88e+09 0 e 0 229 233 232 89 3.290 121.040 7.936 1 U 5.8e+08 0 e 0 230 233 232 90 2.673 121.040 7.936 1 U 1.17e+09 0 e 0 220 233 232 91 2.098 121.040 7.936 1 U 4.84e+08 0 e 0 221 233 232 92 2.131 118.517 8.277 1 U 2.91e+06 0 e 0 238 240 239 93 1.015 118.517 8.277 1 U 7.2e+08 0 e 0 241 240 239 94 0.919 118.517 8.282 1 U 2.84e+09 0 e 0 242 240 239 95 3.642 118.517 8.268 1 U 2.7e+09 0 e 0 237 240 239 96 4.109 117.946 8.094 1 U 1.84e+07 0 e 0 59 67 66 97 3.994 117.946 8.089 1 U -2.92e+06 0 e 0 65 67 66 98 3.197 117.946 8.094 1 U 6.08e+08 0 e 0 62 67 66 99 2.289 117.946 8.089 1 U 1.83e+09 0 e 0 69 67 66 100 2.049 117.946 8.089 1 U -1.88e+06 0 e 0 68 67 66 101 3.191 117.710 8.196 1 U 2.49e+09 0 e 0 62 61 60 102 4.087 117.710 8.197 1 U 4.56e+10 0 e 0 59 61 60 ##103 2.150 117.710 8.220 1 U 1.94e+10 0 e 0 68 61 60 104 4.113 118.490 8.372 1 U -2.07e+09 0 e 0 59 53 52 105 4.203 118.490 8.367 1 U -7.84e+08 0 e 0 51 53 52 106 3.124 118.490 8.363 1 U 2.37e+08 0 e 0 54 53 52 107 1.979 118.490 8.367 1 U 8.64e+08 0 e 0 46 53 52 108 3.647 118.536 8.488 1 U 3.63e+09 0 e 0 256 259 258 109 2.103 118.536 8.488 1 U 9.46e+08 0 e 0 257 259 258 110 1.005 118.536 8.497 1 U 5.77e+08 0 e 0 261 259 258 111 3.856 116.070 8.065 1 U 3.97e+09 0 e 0 265 264 263 112 2.103 116.070 8.079 1 U 6.8e+08 0 e 0 257 264 263 113 3.809 116.736 7.586 1 U 4.99e+09 0 e 0 265 272 271 114 4.825 116.736 7.582 1 U 6.1e+08 0 e 0 268 272 271 115 2.782 116.736 7.582 1 U 8.46e+08 0 e 0 269 272 271 116 2.659 116.736 7.586 1 U 7.49e+08 0 e 0 270 272 271 117 3.773 121.075 7.801 1 U 5.31e+09 0 e 0 274 277 276 118 2.101 121.075 7.787 1 U 1.45e+09 0 e 0 275 277 276 119 1.668 121.075 7.796 1 U 7.78e+08 0 e 0 279 277 276 120 0.875 121.075 7.782 1 U 1.22e+09 0 e 0 278 277 276 121 1.843 116.451 7.730 1 U 6.14e+08 0 e 0 300 299 298 122 0.895 116.451 7.734 1 U 3.2e+08 0 e 0 301 299 298 123 4.266 119.875 7.950 1 U 5.64e+09 0 e 0 289 293 292 124 3.983 119.875 7.931 1 U 6.28e+09 0 e 0 283 293 292 125 3.128 119.875 7.955 1 U 1.52e+09 0 e 0 294 293 292 126 2.031 119.875 7.936 1 U 1.63e+10 0 e 0 286 293 292 ##127 1.873 119.875 7.950 1 U 1.02e+09 0 e 0 300 293 292 128 3.988 119.481 7.927 1 U 3.33e+10 0 e 0 283 285 284 129 3.848 119.481 7.931 1 U -1.76e+04 0 e 0 280 285 284 130 3.114 119.481 7.945 1 U 1.8e+09 0 e 0 294 285 284 131 2.027 119.481 7.941 1 U 1.82e+10 0 e 0 286 285 284 132 4.361 119.909 7.872 1 U 2.43e+09 0 e 0 186 188 187 133 3.420 120.029 7.865 1 U 8.84e+09 0 e 0 254 252 251 ##134 1.943 120.029 7.860 1 U 1.91e+10 0 e 0 257 252 251 135 3.950 120.200 7.936 1 U -7.35e+06 0 e 0 65 74 73 136 1.871 120.200 7.932 1 U -5.1e+07 0 e 0 72 74 73 137 1.550 120.200 7.923 1 U -5.35e+05 0 e 0 76 74 73 138 0.793 120.200 7.927 1 U 1.59e+08 0 e 0 75 74 73 139 1.913 118.352 7.819 1 U 1.05e+09 0 e 0 79 81 80 140 1.151 118.352 7.838 1 U 1.65e+09 0 e 0 83 81 80 141 0.835 118.352 7.828 1 U 8.54e+08 0 e 0 82 81 80 142 1.011 118.352 7.828 1 U -1.08e+07 0 e 0 84 81 80 143 3.790 118.352 7.828 1 U -1.72e+06 0 e 0 78 81 80 144 1.638 120.132 7.936 1 U 1.92e+10 0 e 0 89 88 87 145 0.801 120.132 7.920 1 U 2.73e+08 0 e 0 90 88 87 146 3.985 120.132 7.941 1 U 5.55e+06 0 e 0 86 88 87 147 1.833 116.127 7.604 1 U 5.59e+09 0 e 0 203 202 201 148 1.832 119.190 7.790 1 U 7.57e+10 0 e 0 194 196 195 149 1.839 120.996 8.407 1 U 4.53e+08 0 e 0 17 16 15 150 7.924 120.996 8.391 1 U 4.04e+08 0 e 0 232 215 214 151 7.985 118.536 8.359 1 U 1.35e+09 0 e 0 44 53 52 152 8.037 119.396 8.417 1 U 5.69e+06 0 e 0 207 215 214 153 8.463 119.396 7.786 1 U 4.46e+08 0 e 0 15 22 21 154 8.263 121.807 8.426 1 U 4.01e+08 0 e 0 167 162 161 155 8.294 121.698 8.412 1 U 6.35e+08 0 e 0 144 162 161 156 8.050 121.047 8.395 1 U 3.71e+08 0 e 0 133 142 141 157 7.815 121.030 7.933 1 U 3.88e+08 0 e 0 276 285 284 158 7.598 121.030 7.794 1 U 1.94e+08 0 e 0 201 196 195 159 7.912 117.840 8.341 1 U -2.68e+09 0 e 0 39 34 33 160 7.795 117.857 8.341 1 U 4.95e+09 0 e 0 21 34 33 161 7.710 117.862 8.339 1 U -2.77e+09 0 e 0 26 34 33 162 7.942 117.845 8.088 1 U 7.78e+08 0 e 0 87 67 66 163 8.349 117.920 8.216 1 U 2.43e+10 0 e 0 52 61 60 164 8.194 117.845 8.093 1 U 3.76e+10 0 e 0 60 67 66 165 8.372 117.845 8.097 1 U -2.32e+05 0 e 0 52 67 66 166 7.937 118.517 8.143 1 U 9.14e+08 0 e 0 232 223 222 167 8.389 118.517 8.143 1 U 2.14e+08 0 e 0 214 223 222 168 7.850 118.517 8.482 1 U -1.02e+09 0 e 0 251 259 258 169 8.455 118.270 8.097 1 U 8.18e+07 0 e 0 258 244 243 170 8.220 118.270 8.028 1 U 4.51e+08 0 e 0 127 134 133 171 8.072 117.710 8.201 1 U 1.19e+09 0 e 0 66 61 60 172 7.902 117.710 8.084 1 U 2.89e+08 0 e 0 73 67 66 173 7.933 117.710 8.345 1 U 1.74e+08 0 e 0 39 34 33 174 8.137 117.408 8.215 1 U 4.32e+10 0 e 0 119 114 113 175 8.011 117.408 8.210 1 U -1.45e+04 0 e 0 100 114 113 176 7.811 117.408 7.932 1 U 2.58e+08 0 e 0 26 40 39 177 7.824 118.241 7.917 1 U 2.19e+08 0 e 0 80 74 73 178 8.055 118.241 7.830 1 U 7.13e+07 0 e 0 66 81 80 179 8.389 118.241 8.160 1 U 4.6e+09 0 e 0 176 183 182 180 8.050 116.907 8.120 1 U 1.72e+09 0 e 0 100 120 119 181 8.246 116.907 8.129 1 U 2.22e+09 0 e 0 127 120 119 182 8.355 116.907 8.134 1 U -1.41e+09 0 e 0 107 120 119 183 8.472 119.108 8.048 1 U -1.72e+07 0 e 0 141 134 133 184 8.250 119.108 8.048 1 U -2.77e+07 0 e 0 127 134 133 185 8.132 119.108 8.408 1 U 9.38e+07 0 e 0 167 177 176 186 8.221 117.946 8.089 1 U 1.28e+11 0 e 0 60 67 66 187 7.930 117.946 8.336 1 U 2.19e+08 0 e 0 39 34 33 188 7.748 119.396 7.935 1 U 2.14e+08 0 e 0 94 88 87 189 7.995 119.396 7.712 1 U 2.22e+08 0 e 0 100 95 94 190 7.849 116.907 7.931 1 U 1.39e+08 0 e 0 21 40 39 191 7.610 116.070 8.065 1 U 2.98e+08 0 e 0 271 264 263 192 7.800 116.070 7.620 1 U 2.15e+08 0 e 0 195 202 201 193 7.865 118.455 8.277 1 U 9.45e+08 0 e 0 251 240 239 194 8.343 117.204 7.928 1 U 5.57e+08 0 e 0 33 40 39 #195 8.444 117.204 7.936 1 U -2.51e+08 0 e 0 53 40 39 196 8.419 117.204 8.227 1 U 1.47e+08 0 e 0 107 114 113 197 7.916 116.451 7.738 1 U 2.36e+08 0 e 0 284 299 298 198 7.934 116.451 7.564 1 U 5.37e+08 0 e 0 284 272 271 199 7.942 116.736 7.593 1 U 7.54e+08 0 e 0 284 272 271 200 8.306 116.736 8.131 1 U 1.96e+08 0 e 0 127 120 119 201 8.177 120.249 7.905 1 U -3.05e+08 0 e 0 167 188 187 202 7.780 120.107 7.999 1 U 3.69e+08 0 e 0 94 101 100 203 8.432 120.107 7.732 1 U -1.04e+09 0 e 0 107 95 94 204 4.616 120.542 8.097 1 U 1.04e+09 0 e 0 228 244 243 205 3.370 120.542 8.106 1 U 9.33e+08 0 e 0 230 244 243 206 8.032 120.542 8.094 1 U 2.33e+09 0 e 0 232 244 243 207 8.262 120.542 8.102 1 U 4.51e+08 0 e 0 239 244 243 208 8.276 120.005 7.993 1 U 6.11e+08 0 e 0 113 101 100 209 8.529 120.005 7.857 1 U 4.7e+08 0 e 0 258 252 251 210 8.355 120.005 7.739 1 U 2.35e+08 0 e 0 33 27 26 211 7.926 120.005 7.743 1 U 7.93e+08 0 e 0 39 27 26 212 7.790 119.779 8.000 1 U 4.64e+07 0 e 0 94 101 100 213 8.116 119.875 7.867 1 U 5.85e+07 0 e 0 182 188 187 214 7.694 119.875 7.869 1 U 4.71e+06 0 e 0 201 188 187 215 7.829 119.875 7.919 1 U 2.01e+11 0 e 0 298 293 292 216 7.720 119.974 7.943 1 U 1.65e+11 0 e 0 298 285 284 217 7.942 118.352 8.265 1 U 2.29e+08 0 e 0 232 240 239 218 3.398 119.410 8.421 1 U 5.84e+08 0 e 0 210 215 214 219 4.659 117.408 8.210 1 U 4.37e+08 0 e 0 118 114 113 220 2.506 117.204 7.927 1 U 6.54e+09 0 e 0 35 40 39 221 4.572 117.204 7.932 1 U 2.83e+08 0 e 0 20 40 39 222 4.124 116.451 7.734 1 U 1.78e+09 0 e 0 297 299 298 223 4.710 114.288 8.034 1 U 1.82e+08 0 e 0 205 208 207 224 1.855 113.124 8.102 1 U 4.93e+08 0 e 0 152 159 158 #225 4.716 121.698 8.425 1 U 4.02e+09 0 e 0 157 177 176 226 2.324 121.698 8.417 1 U 2.58e+06 0 e 0 174 177 176 227 0.884 121.698 8.417 1 U 9.87e+09 0 e 0 170 177 176 228 0.825 117.710 8.206 1 U 2.7e+09 0 e 0 82 61 60 229 4.045 118.352 7.828 1 U -1.62e+08 0 e 0 71 81 80 230 4.746 117.060 8.818 1 U 4.81e+08 0 e 0 3 11 10 231 8.459 119.308 7.723 1 U 2.43e+07 0 e 0 15 27 26 232 8.706 119.321 7.793 1 U 1.54e+09 0 e 0 10 22 21 233 7.899 119.408 7.746 1 U 4.61e+10 0 e 0 21 27 26 234 4.147 119.406 7.776 1 U 2.52e+09 0 e 0 38 22 21 235 4.176 119.349 7.787 1 U 6.25e+09 0 e 0 38 22 21 236 7.920 117.710 8.201 1 U -1.07e+08 0 e 0 73 61 60 237 8.276 117.204 7.923 1 U -1.04e+08 0 e 0 33 45 44 238 8.002 118.352 7.828 1 U 5.37e+08 0 e 0 87 81 80 239 8.171 120.201 7.937 1 U 1.29e+06 0 e 0 222 233 232 240 8.010 120.232 7.876 1 U 1.76e+11 0 e 0 100 88 87 241 8.242 121.047 8.395 1 U 1.46e+10 0 e 0 144 142 141 242 3.963 120.002 8.158 1 U 6.27e+09 0 e 0 163 168 167 243 8.159 121.807 8.430 1 U -5.42e+08 0 e 0 158 162 161 244 7.822 119.909 7.862 1 U -3.24e+07 0 e 0 195 188 187 245 7.946 120.542 8.098 1 U -1.88e+08 0 e 0 251 244 243 246 7.824 116.736 7.585 1 U 9.98e+08 0 e 0 276 272 271 247 8.129 119.875 7.949 1 U 1.61e+11 0 e 0 284 293 292 248 4.201 117.710 8.201 1 U 1.07e+07 0 e 0 51 61 60 249 3.849 120.132 7.945 1 U 6.96e+09 0 e 0 78 88 87 250 4.106 120.072 8.160 1 U 8.02e+08 0 e 0 149 151 150 251 3.936 120.072 8.155 1 U -3.63e+07 0 e 0 146 151 150 252 4.380 121.807 8.435 1 U 5.03e+10 0 e 0 156 162 161 253 4.114 118.241 8.165 1 U 1.18e+04 0 e 0 173 183 182 254 4.253 119.909 7.869 1 U 3.84e+09 0 e 0 181 188 187 255 4.670 119.293 7.797 1 U 3.71e+09 0 e 0 192 196 195 256 4.297 119.293 7.802 1 U 3.01e+08 0 e 0 186 196 195 257 1.918 119.293 7.801 1 U -7.18e+09 0 e 0 193 196 195 258 4.202 116.127 7.600 1 U 3.64e+08 0 e 0 200 202 201 259 4.119 116.127 7.621 1 U 4.12e+08 0 e 0 192 202 201 260 4.297 118.517 8.282 1 U 2.61e+08 0 e 0 228 240 239 261 4.071 120.029 7.863 1 U 1e+10 0 e 0 245 252 251 262 4.320 118.536 8.480 1 U 1.27e+08 0 e 0 247 259 258 263 3.654 116.070 8.063 1 U 3.63e+05 0 e 0 256 264 263 264 3.884 117.408 8.206 1 U 1.1e+06 0 e 0 98 114 113 265 8.389 118.270 8.258 1 U 1.39e+09 0 e 0 141 128 127 266 8.350 120.072 8.007 1 U 1.06e+09 0 e 0 107 101 100 267 8.350 119.108 8.044 1 U -4.89e+08 0 e 0 144 134 133 268 4.047 120.634 8.309 1 U -2.69e+09 0 e 0 131 145 144 269 4.227 120.072 8.155 1 U -1.06e+10 0 e 0 138 151 150 270 4.514 117.408 8.215 1 U 1.14e+08 0 e 0 93 114 113 271 3.940 116.907 8.120 1 U 6.18e+08 0 e 0 98 120 119 272 4.214 120.200 7.923 1 U 2.89e+10 0 e 0 51 74 73 273 4.145 118.352 7.824 1 U 6.35e+08 0 e 0 59 81 80 274 4.070 120.132 7.940 1 U 9.53e+09 0 e 0 65 88 87 275 3.905 121.075 7.780 1 U 1.85e+09 0 e 0 265 277 276 276 3.758 119.481 7.927 1 U 2.1e+10 0 e 0 274 285 284 277 3.758 119.875 7.936 1 U 1.08e+10 0 e 0 274 293 292 278 4.845 121.075 7.780 1 U 1.09e+09 0 e 0 268 277 276 279 4.240 116.451 7.734 1 U 4.98e+07 0 e 0 289 299 298 280 4.158 118.490 8.372 1 U 6.28e+09 0 e 0 43 53 52 281 4.019 118.647 7.931 1 U -2.06e+07 0 e 0 25 45 44 282 4.245 117.845 8.332 1 U 3.48e+06 0 e 0 14 34 33 283 8.359 117.946 8.089 1 U -3.02e+08 0 e 0 52 67 66 284 7.950 120.200 7.883 1 U 5.99e+08 0 e 0 87 74 73 285 4.210 117.946 8.093 1 U 4.53e+10 0 e 0 51 67 66 286 4.104 120.200 7.927 1 U 8.03e+09 0 e 0 59 74 73 287 3.951 118.352 7.828 1 U 1.41e+09 0 e 0 65 81 80 288 4.009 120.132 7.953 1 U 9.57e+09 0 e 0 71 88 87 289 4.480 120.173 7.752 1 U 1.09e+08 0 e 0 8 27 26 290 4.010 120.005 8.003 1 U -1.29e+08 0 e 0 86 101 100 291 4.066 120.072 8.155 1 U -1.12e+09 0 e 0 131 151 150 292 4.245 113.124 8.098 1 U 1.19e+08 0 e 0 138 159 158 293 4.380 117.845 8.336 1 U 3.48e+09 0 e 0 8 34 33 294 4.262 117.204 7.940 1 U -6.97e+05 0 e 0 14 40 39 295 4.727 118.647 7.914 1 U 1.37e+08 0 e 0 20 45 44 296 3.589 118.536 8.490 1 U -1.28e+05 0 e 0 237 259 258 297 4.402 118.536 8.473 1 U 2.43e+08 0 e 0 245 259 258 298 4.049 116.070 8.076 1 U 7.96e+08 0 e 0 245 264 263 299 8.072 120.029 7.846 1 U -2.24e+05 0 e 0 263 252 251 300 4.027 118.241 8.162 1 U 2.54e+10 0 e 0 165 183 182 301 4.136 119.909 7.874 1 U -1.33e+08 0 e 0 173 188 187 302 4.197 119.293 7.788 1 U 7.53e+09 0 e 0 181 196 195 303 7.868 119.293 8.032 1 U 3.93e+08 0 e 0 195 208 207 304 3.933 121.698 8.421 1 U 2.09e+10 0 e 0 163 177 176 305 4.071 116.907 8.120 1 U -6.65e+06 0 e 0 106 120 119 306 4.423 113.124 8.098 1 U 3.44e+08 0 e 0 146 159 158 307 3.997 119.909 7.865 1 U 1.05e+08 0 e 0 165 188 187 308 4.101 119.293 7.788 1 U 9.93e+09 0 e 0 173 196 195 309 4.166 118.455 8.147 1 U -3.98e+06 0 e 0 200 223 222 310 4.697 118.455 8.143 1 U 4.21e+10 0 e 0 205 223 222 311 3.649 121.075 7.784 1 U 3.72e+09 0 e 0 256 277 276 312 4.732 120.634 8.309 1 U 5.64e+08 0 e 0 124 145 144 313 1.866 119.410 7.799 1 U 3.12e+07 0 e 0 17 22 21 314 1.770 119.410 7.729 1 U 1.62e+10 0 e 0 89 95 94 315 2.831 119.410 7.790 1 U 1.21e+09 0 e 0 23 22 21 ##316 3.092 118.647 7.936 1 U 1.82e+08 0 e 0 54 45 44 317 0.961 118.270 8.267 1 U 6.35e+08 0 e 0 135 128 127 318 0.952 117.845 8.340 1 U 2.6e+08 0 e 0 29 34 33 ##319 0.944 118.455 8.152 1 U 1.81e+09 0 e 0 242 223 222 320 4.122 121.807 8.430 1 U 1.22e+10 0 e 0 149 162 161 321 7.589 121.075 7.793 1 U 2.16e+08 0 e 0 271 277 276 322 7.920 120.173 7.747 1 U 7e+08 0 e 0 44 27 26 323 8.398 120.005 8.007 1 U 2.51e+08 0 e 0 107 101 100 324 3.788 119.410 7.729 1 U 9.16e+08 0 e 0 78 95 94 325 3.797 118.517 8.278 1 U 7.85e+08 0 e 0 213 240 239 326 7.894 118.455 8.143 1 U 6.17e+08 0 e 0 187 183 182 327 1.848 118.455 8.143 1 U 2.14e+05 0 e 0 203 223 222 328 2.153 118.270 8.249 1 U 1.38e+10 0 e 0 115 128 127 329 7.829 118.270 8.154 1 U 4.91e+08 0 e 0 195 183 182 330 8.511 117.845 8.340 1 U 3.34e+08 0 e 0 10 34 33 331 1.822 117.845 8.332 1 U 2.75e+08 0 e 0 47 34 33 332 1.544 117.845 8.340 1 U 7.67e+07 0 e 0 48 34 33 ##333 1.900 117.946 8.089 1 U 4.19e+07 0 e 0 72 67 66 ##334 2.588 117.946 8.089 1 U 7.94e+08 0 e 0 96 67 66 335 2.261 117.408 8.232 1 U 1.22e+09 0 e 0 132 114 113 ##336 2.080 117.204 7.927 1 U 1.87e+09 0 e 0 68 40 39 337 2.385 117.204 7.936 1 U 1.72e+09 0 e 0 69 40 39 338 2.897 116.907 8.125 1 U 8.25e+08 0 e 0 125 120 119 339 0.981 116.070 8.071 1 U 5.32e+08 0 e 0 261 264 263 340 0.914 116.665 7.583 1 U 0 0 - 0 278 272 271 341 3.672 116.736 7.594 1 U 1.44e+09 0 e 0 256 272 271 #342 1.259 113.124 8.098 1 U 2.26e+08 0 e 0 169 159 158 343 0.922 120.996 8.391 1 U 2.77e+09 0 e 0 29 16 15 344 4.227 120.996 8.387 1 U 1.37e+10 0 e 0 14 16 15 345 3.400 119.875 7.867 1 U 1.39e+09 0 e 0 210 188 187 ##346 2.190 119.396 8.412 1 U 1.21e+09 0 e 0 221 215 214 347 4.565 119.396 8.412 1 U 1.52e+08 0 e 0 192 215 214 348 7.811 116.127 7.621 1 U 1.82e+08 0 e 0 195 202 201 349 2.035 118.352 7.828 1 U 1.2e+08 0 e 0 68 81 80 350 1.557 120.029 7.916 1 U 3.73e+09 0 e 0 76 74 73 ##351 1.809 120.029 7.742 1 U 5.03e+09 0 e 0 152 145 144 352 0.965 120.029 7.742 1 U 1.17e+09 0 e 0 135 145 144 ##353 0.904 119.481 7.931 1 U 5.56e+08 0 e 0 301 285 284 ##354 1.870 119.481 7.936 1 U 1.9e+10 0 e 0 300 285 284 355 4.401 120.542 8.089 1 U 8.62e+08 0 e 0 245 244 243 356 8.389 117.204 7.932 1 U 4.44e+08 0 e 0 52 40 39 357 8.194 118.647 7.923 1 U 1.94e+08 0 e 0 60 45 44 358 7.946 117.710 8.193 1 U 8.84e+07 0 e 0 44 61 60 359 7.933 118.490 8.372 1 U 4.71e+08 0 e 0 39 53 52 360 3.832 118.490 8.376 1 U 4.16e+08 0 e 0 32 53 52 361 7.824 119.410 7.729 1 U 4.48e+10 0 e 0 80 95 94 362 4.088 119.410 7.721 1 U 2.71e+09 0 e 0 71 95 94 363 4.662 119.108 8.044 1 U 9.84e+08 0 e 0 118 134 133 364 8.111 121.807 8.417 1 U 8.84e+07 0 e 0 150 162 161 365 8.333 121.807 8.422 1 U 8.69e+08 0 e 0 144 162 161 366 8.111 120.107 8.165 1 U 1.07e+09 0 e 0 150 168 167 367 4.140 117.710 8.206 1 U 1.05e+10 0 e 0 38 61 60 368 4.166 117.946 8.085 1 U 1.32e+10 0 e 0 43 67 66 369 4.040 121.030 8.394 1 U 9.98e+09 0 e 0 86 108 107 370 4.649 121.047 8.403 1 U 7.93e+09 0 e 0 118 142 141 371 4.266 121.807 8.430 1 U 1.23e+10 0 e 0 146 162 161 372 4.310 120.542 8.089 1 U 1.8e+08 0 e 0 219 244 243 373 8.163 119.108 8.057 1 U 2.6e+09 0 e 0 119 134 133 374 8.089 120.107 8.156 1 U 8.87e+08 0 e 0 158 168 167 375 8.403 121.807 8.426 1 U 1.14e+09 0 e 0 176 162 161 376 8.163 120.107 8.156 1 U 1.93e+09 0 e 0 167 183 182 377 8.403 119.909 7.865 1 U 2.71e+08 0 e 0 176 188 187 378 4.662 114.257 8.026 1 U 5.44e+08 0 e 0 192 208 207 379 8.020 118.455 8.139 1 U 2.07e+09 0 e 0 207 223 222 380 3.866 121.040 7.945 1 U 5.63e+08 0 e 0 213 233 232 381 8.142 118.517 8.269 1 U 1.04e+09 0 e 0 222 240 239 382 4.027 116.451 7.730 1 U 3.3e+08 0 e 0 283 299 298 383 1.800 120.173 7.738 1 U 1.48e+09 0 e 0 47 27 26 ##384 2.274 120.173 7.738 1 U 1.22e+08 0 e 0 35 27 26 385 0.796 120.005 7.916 1 U 2.72e+09 0 e 0 75 74 73 386 4.275 120.005 7.873 1 U 6.07e+09 0 e 0 247 252 251 387 0.813 119.410 7.729 1 U 1.99e+08 0 e 0 90 95 94 388 4.749 120.996 8.413 1 U 9.94e+08 0 e 0 3 16 15 389 4.610 119.410 7.799 1 U 3.62e+09 0 e 0 20 22 21 390 0.922 118.647 7.936 1 U 4.88e+07 0 e 0 29 45 44 391 8.376 118.647 7.927 1 U 1.8e+08 0 e 0 52 45 44 392 0.791 117.946 8.093 1 U 9.94e+08 0 e 0 75 67 66 393 1.615 117.204 7.949 1 U 2.59e+07 0 e 0 48 40 39 #394 4.732 120.005 8.155 1 U 7.38e+08 0 e 0 157 168 167 395 1.382 120.072 7.920 1 U 1.66e+08 0 e 0 83 74 73 396 0.817 119.909 7.922 1 U 2.25e+09 0 e 0 301 293 292 397 2.216 119.293 7.793 1 U 2.78e+08 0 e 0 197 196 195 398 1.794 119.293 7.797 1 U 4.03e+08 0 e 0 194 196 195 399 1.533 119.293 7.788 1 U 3.15e+08 0 e 0 169 196 195 400 8.009 119.293 7.788 1 U 3.51e+08 0 e 0 207 196 195 401 2.719 121.075 7.776 1 U 5.03e+08 0 e 0 270 277 276 402 1.427 118.536 8.493 1 U 3.97e+08 0 e 0 260 259 258 403 3.354 118.536 8.480 1 U 2.35e+09 0 e 0 254 259 258 404 1.658 116.451 7.734 1 U 1.69e+09 0 e 0 279 299 298 ##405 0.935 121.040 7.940 1 U 5.18e+09 0 e 0 242 233 232 406 0.953 120.029 7.859 1 U 2.57e+08 0 e 0 242 252 251 407 4.343 118.249 10.523 1 U 7.1e+08 0 e 0 219 209 206 408 1.385 118.249 10.523 1 U 1.88e+08 0 e 0 260 253 250 409 1.638 118.249 10.531 1 U 1.07e+08 0 e 0 260 253 250 410 0.977 118.249 10.523 1 U 4.62e+08 0 e 0 261 253 250 ##411 1.090 118.249 10.488 1 U 1.19e+08 0 e 0 241 253 250 ##412 10.475 119.327 10.461 1 U 4.44e+09 0 e 0 206 234 231 413 2.483 117.025 8.821 1 U 2.31e+08 0 e 0 5 11 10 414 2.431 120.996 8.404 1 U 1.35e+09 0 e 0 5 16 15 415 8.337 120.996 7.943 1 U 2.95e+08 0 e 0 33 16 15 #416 10.355 119.308 7.731 1 U 7.92e+08 0 e 0 231 234 232 417 8.468 119.308 7.783 1 U 2.57e+08 0 e 0 10 22 21 418 1.483 120.173 7.734 1 U 2.34e+08 0 e 0 48 27 26 ##419 1.983 117.845 8.336 1 U 1.16e+09 0 e 0 46 34 33 420 4.014 117.204 7.932 1 U 7.06e+08 0 e 0 25 40 39 421 2.283 118.490 8.367 1 U 7.8e+08 0 e 0 35 53 52 422 1.800 118.490 8.372 1 U 8.11e+08 0 e 0 47 53 52 423 1.518 118.490 8.372 1 U 1.83e+08 0 e 0 76 53 52 424 0.896 118.490 8.372 1 U 9.46e+09 0 e 0 29 53 52 425 7.063 117.710 8.201 1 U 3.35e+08 0 e 0 63 61 60 426 7.881 117.946 8.089 1 U 3.62e+08 0 e 0 80 67 66 427 1.500 120.132 7.923 1 U 2.3e+09 0 e 0 76 88 87 428 2.161 119.410 7.729 1 U 1.62e+08 0 e 0 115 95 94 429 1.496 119.410 7.716 1 U 1.49e+08 0 e 0 76 95 94 430 1.561 119.410 7.786 1 U 1.9e+08 0 e 0 48 22 21 ##431 2.109 120.005 8.007 1 U 3.51e+08 0 e 0 109 101 100 ##432 2.818 117.408 8.219 1 U 6.49e+07 0 e 0 121 114 113 433 3.188 117.408 8.202 1 U 1.61e+08 0 e 0 62 61 60 434 2.931 118.270 8.236 1 U 2.56e+08 0 e 0 125 128 127 435 2.701 118.270 8.236 1 U 1.6e+08 0 e 0 126 128 127 436 4.745 121.047 8.408 1 U 6.39e+09 0 e 0 124 142 141 437 2.201 120.634 8.322 1 U 1.53e+09 0 e 0 132 145 144 438 8.207 120.634 8.313 1 U 1.89e+08 0 e 0 127 145 144 439 1.835 120.072 8.134 1 U 1.66e+09 0 e 0 152 151 150 440 1.335 120.072 8.151 1 U 7.54e+08 0 e 0 153 151 150 ##441 2.431 120.072 8.168 1 U 3.33e+08 0 e 0 174 168 167 442 8.150 121.698 8.412 1 U 1.92e+08 0 e 0 182 177 176 443 8.572 121.698 8.412 1 U 2.9e+08 0 e 0 161 177 176 444 2.309 118.241 8.160 1 U 1.63e+10 0 e 0 174 183 182 445 0.891 118.241 8.169 1 U 3.81e+09 0 e 0 170 183 182 446 2.166 119.909 7.865 1 U 2.71e+08 0 e 0 197 188 187 ##447 1.487 119.909 7.926 1 U 4.17e+09 0 e 0 260 293 292 448 8.524 119.909 7.865 1 U 1.8e+08 0 e 0 176 188 187 449 7.611 119.293 7.788 1 U 3.88e+08 0 e 0 201 196 195 450 8.198 119.396 8.417 1 U 2.72e+08 0 e 0 222 215 214 451 7.263 121.040 7.940 1 U 1.41e+09 0 e 0 235 233 232 ##452 3.379 118.517 8.273 1 U 1.78e+08 0 e 0 254 240 239 453 3.279 120.029 7.864 1 U 1.39e+09 0 e 0 230 252 251 454 3.558 120.029 7.855 1 U 1.16e+09 0 e 0 229 252 251 ##455 2.753 120.029 7.868 1 U 1.2e+09 0 e 0 269 252 251 456 2.131 120.029 7.864 1 U 2.1e+08 0 e 0 238 252 251 ##457 7.968 118.536 8.480 1 U 3.3e+08 0 e 0 284 259 258 458 8.337 118.536 8.480 1 U 3.77e+08 0 e 0 239 259 258 459 7.111 118.536 8.359 1 U 6.52e+08 0 e 0 55 53 52 ##460 0.922 116.736 7.577 1 U 7.65e+09 0 e 0 278 272 271 ##461 4.236 119.481 7.932 1 U 1.27e+10 0 e 0 289 285 284 462 7.750 119.481 7.936 1 U 3.65e+08 0 e 0 298 285 284 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic 2 . 14 ppm . . . 4.76 . . 34239 1 2 . . N 15 N 3 . 36 ppm . . . 116 . . 34239 1 3 . . H 1 HN 2 . 14 ppm . . . 4.76 . . 34239 1 stop_ save_