data_30871 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30871 _Entry.Title ; Jug r 2 Leader Sequence Residues 69-111 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-25 _Entry.Accession_date 2021-02-25 _Entry.Last_release_date 2021-03-26 _Entry.Original_release_date 2021-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Mueller G. A. . . 30871 2 A. Foo A. C.Y. . . 30871 3 E. DeRose E. F. . . 30871 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ALLERGEN . 30871 'Seed storage' . 30871 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30871 spectral_peak_list 10 30871 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 30871 '15N chemical shifts' 39 30871 '1H chemical shifts' 190 30871 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 . . 2022-06-28 2021-02-25 update BMRB 'update entry citation' 30871 1 . . 2022-01-28 2021-02-25 original author 'original release' 30871 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7LVG 'BMRB Entry Tracking System' 30871 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30871 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35139305 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, Immunogenicity, and IgE Cross-Reactivity among Walnut and Peanut Vicilin-Buried Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Agric. Food Chem.' _Citation.Journal_name_full 'Journal of agricultural and food chemistry' _Citation.Journal_volume 70 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5118 _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 2389 _Citation.Page_last 2400 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander Foo . . . . 30871 1 2 Jacqueline Nesbit J. B. . . 30871 1 3 Stephen Gipson . . . . 30871 1 4 Hsiaopo Cheng H. . . . 30871 1 5 Pierre Bushel P. . . . 30871 1 6 Eugene DeRose E. F. . . 30871 1 7 Catherine Schein C. H. . . 30871 1 8 Suzanne Teuber S. S. . . 30871 1 9 Barry Hurlburt B. K. . . 30871 1 10 Soheila Maleki S. J. . . 30871 1 11 Geoffrey Mueller G. A. . . 30871 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30871 _Assembly.ID 1 _Assembly.Name 'Vicilin Jug r 2.0101' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30871 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30871 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30871 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30871 _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 ; GMPRDPEQRYEQCQQQCERQ RRGQEQTLCRRRCEQRRQQE ERERQ ; _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'N-terminal leader sequence, residues 69-111' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5819.420 _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 '7S globulin' common 30871 1 '7S seed storage protein' common 30871 1 'Allergen Jug r 2' common 30871 1 'Vicilin Jug r 2' common 30871 1 'Vicilin-like Jug r 2' common 30871 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 . GLY . 30871 1 2 . MET . 30871 1 3 . PRO . 30871 1 4 . ARG . 30871 1 5 . ASP . 30871 1 6 . PRO . 30871 1 7 . GLU . 30871 1 8 . GLN . 30871 1 9 . ARG . 30871 1 10 . TYR . 30871 1 11 . GLU . 30871 1 12 . GLN . 30871 1 13 . CYS . 30871 1 14 . GLN . 30871 1 15 . GLN . 30871 1 16 . GLN . 30871 1 17 . CYS . 30871 1 18 . GLU . 30871 1 19 . ARG . 30871 1 20 . GLN . 30871 1 21 . ARG . 30871 1 22 . ARG . 30871 1 23 . GLY . 30871 1 24 . GLN . 30871 1 25 . GLU . 30871 1 26 . GLN . 30871 1 27 . THR . 30871 1 28 . LEU . 30871 1 29 . CYS . 30871 1 30 . ARG . 30871 1 31 . ARG . 30871 1 32 . ARG . 30871 1 33 . CYS . 30871 1 34 . GLU . 30871 1 35 . GLN . 30871 1 36 . ARG . 30871 1 37 . ARG . 30871 1 38 . GLN . 30871 1 39 . GLN . 30871 1 40 . GLU . 30871 1 41 . GLU . 30871 1 42 . ARG . 30871 1 43 . GLU . 30871 1 44 . ARG . 30871 1 45 . GLN . 30871 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 . GLY 1 1 30871 1 . MET 2 2 30871 1 . PRO 3 3 30871 1 . ARG 4 4 30871 1 . ASP 5 5 30871 1 . PRO 6 6 30871 1 . GLU 7 7 30871 1 . GLN 8 8 30871 1 . ARG 9 9 30871 1 . TYR 10 10 30871 1 . GLU 11 11 30871 1 . GLN 12 12 30871 1 . CYS 13 13 30871 1 . GLN 14 14 30871 1 . GLN 15 15 30871 1 . GLN 16 16 30871 1 . CYS 17 17 30871 1 . GLU 18 18 30871 1 . ARG 19 19 30871 1 . GLN 20 20 30871 1 . ARG 21 21 30871 1 . ARG 22 22 30871 1 . GLY 23 23 30871 1 . GLN 24 24 30871 1 . GLU 25 25 30871 1 . GLN 26 26 30871 1 . THR 27 27 30871 1 . LEU 28 28 30871 1 . CYS 29 29 30871 1 . ARG 30 30 30871 1 . ARG 31 31 30871 1 . ARG 32 32 30871 1 . CYS 33 33 30871 1 . GLU 34 34 30871 1 . GLN 35 35 30871 1 . ARG 36 36 30871 1 . ARG 37 37 30871 1 . GLN 38 38 30871 1 . GLN 39 39 30871 1 . GLU 40 40 30871 1 . GLU 41 41 30871 1 . ARG 42 42 30871 1 . GLU 43 43 30871 1 . ARG 44 44 30871 1 . GLN 45 45 30871 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 30871 _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 . 51240 organism . 'Juglans regia' 'English walnut' . . Eukaryota Viridiplantae Juglans regia . . . . . . . . . . . . . 30871 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 30871 _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 BL21' . . 511693 . . BL21 . . . . . . . . . 30871 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30871 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 uM Sodium trimethylsilylpropanesulfonate (DSS), 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 30871 1 2 'Sodium trimethylsilylpropanesulfonate (DSS)' 'natural abundance' . . . . . . 50 . . uM . . . . 30871 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 30871 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 30871 1 pH 7.4 . pH 30871 1 pressure 1 . atm 30871 1 temperature 298.15 . K 30871 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30871 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30871 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30871 1 'structure calculation' . 30871 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30871 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30871 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30871 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30871 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30871 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30871 3 'peak picking' . 30871 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30871 _Software.ID 4 _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' . . 30871 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30871 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30871 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30871 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30871 _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 Varian INOVA . 600 . . . 30871 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 30871 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 30871 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30871 1 2 '3D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30871 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 6 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 8 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 9 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 1 10 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30871 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 30871 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '50 uM DSS Reference Standard (Internal)' 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 0.251449530 . . . . . 30871 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30871 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30871 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 30871 _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 ; -0.74 ppm offset applied as recommended in initial validation report. Account for TROSY effect in NMR spectra used to obtain assignments. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D NOESY' . . . 30871 1 2 '3D NOESY' . . . 30871 1 3 '2D 1H-13C HSQC aliphatic' . . . 30871 1 4 '2D 1H-13C HSQC aromatic' . . . 30871 1 5 '2D 1H-15N HSQC' . . . 30871 1 6 '3D C(CO)NH' . . . 30871 1 7 '3D CBCA(CO)NH' . . . 30871 1 8 '3D HNCO' . . . 30871 1 9 '3D HNCACB' . . . 30871 1 10 '3D H(CCO)NH' . . . 30871 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all 15N' 15 -0.74 . 30871 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.7800 0.0000 . 2 . . . . A 1 GLY HA2 . 30871 1 2 . 1 . 1 1 1 GLY CA C 13 43.6800 0.0000 . 1 . . . . A 1 GLY CA . 30871 1 3 . 1 . 1 3 3 PRO HA H 1 4.4460 0.0000 . 1 . . . . A 3 PRO HA . 30871 1 4 . 1 . 1 3 3 PRO HB2 H 1 2.0170 0.0000 . 2 . . 14473 . A 3 PRO HB2 . 30871 1 5 . 1 . 1 3 3 PRO HB3 H 1 2.2860 0.0000 . 2 . . . . A 3 PRO HB3 . 30871 1 6 . 1 . 1 3 3 PRO HG2 H 1 2.0170 0.0000 . 2 . . 14473 . A 3 PRO HG2 . 30871 1 7 . 1 . 1 3 3 PRO HD2 H 1 3.8860 0.0000 . 2 . . . . A 3 PRO HD2 . 30871 1 8 . 1 . 1 3 3 PRO HD3 H 1 3.7300 0.0000 . 2 . . . . A 3 PRO HD3 . 30871 1 9 . 1 . 1 3 3 PRO CA C 13 62.9870 0.0000 . 1 . . 4422 . A 3 PRO CA . 30871 1 10 . 1 . 1 3 3 PRO CB C 13 31.9925 0.0000 . 1 . . 4419 . A 3 PRO CB . 30871 1 11 . 1 . 1 3 3 PRO CG C 13 27.5300 0.0000 . 1 . . 13819 . A 3 PRO CG . 30871 1 12 . 1 . 1 3 3 PRO CD C 13 50.7200 0.0000 . 1 . . 13810 . A 3 PRO CD . 30871 1 13 . 1 . 1 4 4 ARG H H 1 8.5228 0.0000 . 1 . . 4418 . A 4 ARG H . 30871 1 14 . 1 . 1 4 4 ARG HA H 1 4.2780 0.0000 . 1 . . 14392 . A 4 ARG HA . 30871 1 15 . 1 . 1 4 4 ARG HB2 H 1 2.2740 0.0000 . 2 . . 14401 . A 4 ARG HB2 . 30871 1 16 . 1 . 1 4 4 ARG HG2 H 1 1.7040 0.0000 . 2 . . . . A 4 ARG HG2 . 30871 1 17 . 1 . 1 4 4 ARG HD2 H 1 3.2110 0.0000 . 2 . . 14395 . A 4 ARG HD2 . 30871 1 18 . 1 . 1 4 4 ARG CA C 13 56.0387 0.0000 . 1 . . 8733 . A 4 ARG CA . 30871 1 19 . 1 . 1 4 4 ARG CB C 13 31.0938 0.0000 . 1 . . 8696 . A 4 ARG CB . 30871 1 20 . 1 . 1 4 4 ARG CG C 13 27.2000 0.0000 . 1 . . . . A 4 ARG CG . 30871 1 21 . 1 . 1 4 4 ARG CD C 13 43.3600 0.0000 . 1 . . . . A 4 ARG CD . 30871 1 22 . 1 . 1 4 4 ARG N N 15 120.1642 0.0000 . 1 . . 4420 . A 4 ARG N . 30871 1 23 . 1 . 1 5 5 ASP H H 1 8.2517 0.0000 . 1 . . 1788 . A 5 ASP H . 30871 1 24 . 1 . 1 5 5 ASP HA H 1 4.8519 0.0000 . 1 . . . . A 5 ASP HA . 30871 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.7698 0.0000 . 2 . . . . A 5 ASP HB2 . 30871 1 26 . 1 . 1 5 5 ASP CA C 13 53.0317 0.0000 . 1 . . 2203 . A 5 ASP CA . 30871 1 27 . 1 . 1 5 5 ASP CB C 13 40.6457 0.0000 . 1 . . 8365 . A 5 ASP CB . 30871 1 28 . 1 . 1 5 5 ASP N N 15 120.8188 0.0000 . 1 . . 1790 . A 5 ASP N . 30871 1 29 . 1 . 1 6 6 PRO HA H 1 4.2890 0.0000 . 1 . . . . A 6 PRO HA . 30871 1 30 . 1 . 1 6 6 PRO HB2 H 1 2.3750 0.0000 . 2 . . . . A 6 PRO HB2 . 30871 1 31 . 1 . 1 6 6 PRO HB3 H 1 1.7770 0.0000 . 2 . . 14506 . A 6 PRO HB3 . 30871 1 32 . 1 . 1 6 6 PRO HG2 H 1 2.0280 0.0000 . 2 . . . . A 6 PRO HG2 . 30871 1 33 . 1 . 1 6 6 PRO HD2 H 1 3.8970 0.0000 . 2 . . . . A 6 PRO HD2 . 30871 1 34 . 1 . 1 6 6 PRO CA C 13 64.9790 0.0000 . 1 . . 9546 . A 6 PRO CA . 30871 1 35 . 1 . 1 6 6 PRO CB C 13 31.9542 0.0000 . 1 . . 9665 . A 6 PRO CB . 30871 1 36 . 1 . 1 6 6 PRO CG C 13 27.9590 0.0000 . 1 . . 13882 . A 6 PRO CG . 30871 1 37 . 1 . 1 6 6 PRO CD C 13 50.9780 0.0000 . 1 . . 13867 . A 6 PRO CD . 30871 1 38 . 1 . 1 7 7 GLU H H 1 8.4211 0.0000 . 1 . . 9413 . A 7 GLU H . 30871 1 39 . 1 . 1 7 7 GLU HA H 1 4.1750 0.0000 . 1 . . 14584 . A 7 GLU HA . 30871 1 40 . 1 . 1 7 7 GLU HB2 H 1 2.3110 0.0000 . 2 . . . . A 7 GLU HB2 . 30871 1 41 . 1 . 1 7 7 GLU HG2 H 1 2.3250 0.0000 . 2 . . 14596 . A 7 GLU HG2 . 30871 1 42 . 1 . 1 7 7 GLU CA C 13 58.9303 0.0000 . 1 . . 14982 . A 7 GLU CA . 30871 1 43 . 1 . 1 7 7 GLU CB C 13 29.2510 0.0000 . 1 . . 14960 . A 7 GLU CB . 30871 1 44 . 1 . 1 7 7 GLU CG C 13 36.3310 0.0000 . 1 . . . . A 7 GLU CG . 30871 1 45 . 1 . 1 7 7 GLU N N 15 118.6093 0.0000 . 1 . . 9415 . A 7 GLU N . 30871 1 46 . 1 . 1 8 8 GLN H H 1 8.2414 0.0000 . 1 . . 4865 . A 8 GLN H . 30871 1 47 . 1 . 1 8 8 GLN HA H 1 4.2140 0.0000 . 1 . . 14581 . A 8 GLN HA . 30871 1 48 . 1 . 1 8 8 GLN HB2 H 1 2.3220 0.0000 . 2 . . 14599 . A 8 GLN HB2 . 30871 1 49 . 1 . 1 8 8 GLN HG2 H 1 2.4640 0.0000 . 2 . . . . A 8 GLN HG2 . 30871 1 50 . 1 . 1 8 8 GLN HG3 H 1 2.3220 0.0000 . 2 . . 14599 . A 8 GLN HG3 . 30871 1 51 . 1 . 1 8 8 GLN CA C 13 58.0674 0.0000 . 1 . . 15062 . A 8 GLN CA . 30871 1 52 . 1 . 1 8 8 GLN CB C 13 28.5288 0.0000 . 1 . . 15060 . A 8 GLN CB . 30871 1 53 . 1 . 1 8 8 GLN CG C 13 34.2620 0.0000 . 1 . . 13963 . A 8 GLN CG . 30871 1 54 . 1 . 1 8 8 GLN N N 15 119.6887 0.0000 . 1 . . 4867 . A 8 GLN N . 30871 1 55 . 1 . 1 9 9 ARG H H 1 8.3007 0.0000 . 1 . . 12036 . A 9 ARG H . 30871 1 56 . 1 . 1 9 9 ARG HA H 1 4.0260 0.0000 . 1 . . . . A 9 ARG HA . 30871 1 57 . 1 . 1 9 9 ARG HB2 H 1 1.8640 0.0000 . 2 . . . . A 9 ARG HB2 . 30871 1 58 . 1 . 1 9 9 ARG HG2 H 1 1.6700 0.0000 . 2 . . . . A 9 ARG HG2 . 30871 1 59 . 1 . 1 9 9 ARG HG3 H 1 1.8640 0.0000 . 2 . . . . A 9 ARG HG3 . 30871 1 60 . 1 . 1 9 9 ARG HD2 H 1 3.2370 0.0000 . 2 . . . . A 9 ARG HD2 . 30871 1 61 . 1 . 1 9 9 ARG CA C 13 59.3443 0.0000 . 1 . . 12046 . A 9 ARG CA . 30871 1 62 . 1 . 1 9 9 ARG CB C 13 30.3674 0.0000 . 1 . . 15006 . A 9 ARG CB . 30871 1 63 . 1 . 1 9 9 ARG CG C 13 28.5440 0.0000 . 1 . . . . A 9 ARG CG . 30871 1 64 . 1 . 1 9 9 ARG CD C 13 43.4410 0.0000 . 1 . . . . A 9 ARG CD . 30871 1 65 . 1 . 1 9 9 ARG N N 15 119.1615 0.0000 . 1 . . 12038 . A 9 ARG N . 30871 1 66 . 1 . 1 10 10 TYR H H 1 8.2909 0.0000 . 1 . . . . A 10 TYR H . 30871 1 67 . 1 . 1 10 10 TYR HA H 1 4.5350 0.0000 . 1 . . . . A 10 TYR HA . 30871 1 68 . 1 . 1 10 10 TYR HB2 H 1 3.1043 0.0000 . 2 . . 14614 . A 10 TYR HB2 . 30871 1 69 . 1 . 1 10 10 TYR HB3 H 1 3.3346 0.0000 . 2 . . 14611 . A 10 TYR HB3 . 30871 1 70 . 1 . 1 10 10 TYR HD1 H 1 7.1200 0.0000 . 3 . . . . A 10 TYR HD1 . 30871 1 71 . 1 . 1 10 10 TYR HD2 H 1 7.0972 0.0000 . 3 . . . . A 10 TYR HD2 . 30871 1 72 . 1 . 1 10 10 TYR HE1 H 1 6.8008 0.0000 . 3 . . . . A 10 TYR HE1 . 30871 1 73 . 1 . 1 10 10 TYR HE2 H 1 6.8005 0.0000 . 3 . . . . A 10 TYR HE2 . 30871 1 74 . 1 . 1 10 10 TYR CA C 13 60.5544 0.0000 . 1 . . 14975 . A 10 TYR CA . 30871 1 75 . 1 . 1 10 10 TYR CB C 13 38.4560 0.0000 . 1 . . 14971 . A 10 TYR CB . 30871 1 76 . 1 . 1 10 10 TYR CD1 C 13 132.5400 0.0000 . 3 . . . . A 10 TYR CD1 . 30871 1 77 . 1 . 1 10 10 TYR CD2 C 13 133.2483 0.0000 . 3 . . . . A 10 TYR CD2 . 30871 1 78 . 1 . 1 10 10 TYR CE1 C 13 118.1607 0.0000 . 3 . . . . A 10 TYR CE1 . 30871 1 79 . 1 . 1 10 10 TYR CE2 C 13 118.1735 0.0000 . 3 . . . . A 10 TYR CE2 . 30871 1 80 . 1 . 1 10 10 TYR N N 15 121.8830 0.0000 . 1 . . . . A 10 TYR N . 30871 1 81 . 1 . 1 11 11 GLU H H 1 8.4729 0.0000 . 1 . . 2481 . A 11 GLU H . 30871 1 82 . 1 . 1 11 11 GLU HA H 1 3.9090 0.0000 . 1 . . . . A 11 GLU HA . 30871 1 83 . 1 . 1 11 11 GLU HB2 H 1 1.7370 0.0000 . 2 . . . . A 11 GLU HB2 . 30871 1 84 . 1 . 1 11 11 GLU HG2 H 1 2.4090 0.0000 . 2 . . . . A 11 GLU HG2 . 30871 1 85 . 1 . 1 11 11 GLU CA C 13 59.5905 0.0000 . 1 . . 14944 . A 11 GLU CA . 30871 1 86 . 1 . 1 11 11 GLU CB C 13 29.0176 0.0000 . 1 . . 14866 . A 11 GLU CB . 30871 1 87 . 1 . 1 11 11 GLU CG C 13 36.1950 0.0000 . 1 . . . . A 11 GLU CG . 30871 1 88 . 1 . 1 11 11 GLU N N 15 119.9538 0.0000 . 1 . . 2483 . A 11 GLU N . 30871 1 89 . 1 . 1 12 12 GLN H H 1 7.9846 0.0000 . 1 . . 1965 . A 12 GLN H . 30871 1 90 . 1 . 1 12 12 GLN HA H 1 3.9760 0.0000 . 1 . . . . A 12 GLN HA . 30871 1 91 . 1 . 1 12 12 GLN HG2 H 1 2.4670 0.0000 . 2 . . . . A 12 GLN HG2 . 30871 1 92 . 1 . 1 12 12 GLN CA C 13 58.8619 0.0000 . 1 . . 14828 . A 12 GLN CA . 30871 1 93 . 1 . 1 12 12 GLN CB C 13 28.2000 0.0000 . 1 . . 14998 . A 12 GLN CB . 30871 1 94 . 1 . 1 12 12 GLN CG C 13 34.1760 0.0000 . 1 . . . . A 12 GLN CG . 30871 1 95 . 1 . 1 12 12 GLN N N 15 117.7186 0.0000 . 1 . . 1967 . A 12 GLN N . 30871 1 96 . 1 . 1 13 13 CYS H H 1 8.1956 0.0000 . 1 . . 2298 . A 13 CYS H . 30871 1 97 . 1 . 1 13 13 CYS HA H 1 4.1880 0.0000 . 1 . . . . A 13 CYS HA . 30871 1 98 . 1 . 1 13 13 CYS HB2 H 1 3.0830 0.0000 . 2 . . . . A 13 CYS HB2 . 30871 1 99 . 1 . 1 13 13 CYS HB3 H 1 3.4790 0.0000 . 2 . . . . A 13 CYS HB3 . 30871 1 100 . 1 . 1 13 13 CYS CA C 13 60.0466 0.0000 . 1 . . 14974 . A 13 CYS CA . 30871 1 101 . 1 . 1 13 13 CYS CB C 13 37.1277 0.0000 . 1 . . 14972 . A 13 CYS CB . 30871 1 102 . 1 . 1 13 13 CYS N N 15 120.4028 0.0000 . 1 . . 2300 . A 13 CYS N . 30871 1 103 . 1 . 1 14 14 GLN H H 1 8.4032 0.0000 . 1 . . . . A 14 GLN H . 30871 1 104 . 1 . 1 14 14 GLN HA H 1 3.8200 0.0000 . 1 . . 14509 . A 14 GLN HA . 30871 1 105 . 1 . 1 14 14 GLN HB2 H 1 1.7370 0.0000 . 2 . . 14524 . A 14 GLN HB2 . 30871 1 106 . 1 . 1 14 14 GLN HG2 H 1 2.0160 0.0000 . 2 . . . . A 14 GLN HG2 . 30871 1 107 . 1 . 1 14 14 GLN CA C 13 59.0354 0.0000 . 1 . . 15829 . A 14 GLN CA . 30871 1 108 . 1 . 1 14 14 GLN CB C 13 27.9830 0.0000 . 1 . . 15831 . A 14 GLN CB . 30871 1 109 . 1 . 1 14 14 GLN CG C 13 32.8080 0.0000 . 1 . . 13870 . A 14 GLN CG . 30871 1 110 . 1 . 1 14 14 GLN N N 15 118.2346 0.0000 . 1 . . . . A 14 GLN N . 30871 1 111 . 1 . 1 15 15 GLN H H 1 8.0206 0.0000 . 1 . . 4403 . A 15 GLN H . 30871 1 112 . 1 . 1 15 15 GLN HA H 1 4.0100 0.0000 . 1 . . . . A 15 GLN HA . 30871 1 113 . 1 . 1 15 15 GLN HB2 H 1 2.1870 0.0000 . 2 . . 14617 . A 15 GLN HB2 . 30871 1 114 . 1 . 1 15 15 GLN HB3 H 1 2.7340 0.0000 . 2 . . . . A 15 GLN HB3 . 30871 1 115 . 1 . 1 15 15 GLN HG2 H 1 2.5010 0.0000 . 2 . . 14617 . A 15 GLN HG2 . 30871 1 116 . 1 . 1 15 15 GLN HE21 H 1 7.2748 0.0000 . 2 . . . . A 15 GLN HE21 . 30871 1 117 . 1 . 1 15 15 GLN HE22 H 1 6.9911 0.0000 . 2 . . . . A 15 GLN HE22 . 30871 1 118 . 1 . 1 15 15 GLN CA C 13 59.0207 0.0000 . 1 . . . . A 15 GLN CA . 30871 1 119 . 1 . 1 15 15 GLN CB C 13 27.9981 0.0000 . 1 . . 15070 . A 15 GLN CB . 30871 1 120 . 1 . 1 15 15 GLN CG C 13 34.1110 0.0000 . 1 . . 13990 . A 15 GLN CG . 30871 1 121 . 1 . 1 15 15 GLN N N 15 118.6472 0.0000 . 1 . . 4405 . A 15 GLN N . 30871 1 122 . 1 . 1 15 15 GLN NE2 N 15 112.5405 0.0000 . 1 . . . . A 15 GLN NE2 . 30871 1 123 . 1 . 1 16 16 GLN H H 1 7.8814 0.0000 . 1 . . 2721 . A 16 GLN H . 30871 1 124 . 1 . 1 16 16 GLN HA H 1 4.0940 0.0000 . 1 . . 14638 . A 16 GLN HA . 30871 1 125 . 1 . 1 16 16 GLN HB2 H 1 2.4970 0.0000 . 2 . . 14653 . A 16 GLN HB2 . 30871 1 126 . 1 . 1 16 16 GLN HG2 H 1 2.4970 0.0000 . 2 . . . . A 16 GLN HG2 . 30871 1 127 . 1 . 1 16 16 GLN CA C 13 58.4751 0.0000 . 1 . . 14810 . A 16 GLN CA . 30871 1 128 . 1 . 1 16 16 GLN CB C 13 27.4365 0.0000 . 1 . . 14806 . A 16 GLN CB . 30871 1 129 . 1 . 1 16 16 GLN CG C 13 33.9770 0.0000 . 1 . . 14023 . A 16 GLN CG . 30871 1 130 . 1 . 1 16 16 GLN N N 15 118.0511 0.0000 . 1 . . 2723 . A 16 GLN N . 30871 1 131 . 1 . 1 17 17 CYS H H 1 7.8876 0.0000 . 1 . . 2739 . A 17 CYS H . 30871 1 132 . 1 . 1 17 17 CYS HA H 1 4.6030 0.0000 . 1 . . 14578 . A 17 CYS HA . 30871 1 133 . 1 . 1 17 17 CYS HB2 H 1 3.0240 0.0000 . 2 . . 14593 . A 17 CYS HB2 . 30871 1 134 . 1 . 1 17 17 CYS HB3 H 1 3.0134 0.0000 . 2 . . . . A 17 CYS HB3 . 30871 1 135 . 1 . 1 17 17 CYS CA C 13 55.6371 0.0000 . 1 . . 14834 . A 17 CYS CA . 30871 1 136 . 1 . 1 17 17 CYS CB C 13 35.9052 0.0000 . 1 . . 14838 . A 17 CYS CB . 30871 1 137 . 1 . 1 17 17 CYS N N 15 116.6046 0.0000 . 1 . . 2741 . A 17 CYS N . 30871 1 138 . 1 . 1 18 18 GLU H H 1 7.8014 0.0000 . 1 . . 5701 . A 18 GLU H . 30871 1 139 . 1 . 1 18 18 GLU HA H 1 4.1550 0.0000 . 1 . . . . A 18 GLU HA . 30871 1 140 . 1 . 1 18 18 GLU HG2 H 1 2.3190 0.0000 . 2 . . . . A 18 GLU HG2 . 30871 1 141 . 1 . 1 18 18 GLU HG3 H 1 2.3530 0.0000 . 2 . . . . A 18 GLU HG3 . 30871 1 142 . 1 . 1 18 18 GLU CA C 13 58.0447 0.0000 . 1 . . 11452 . A 18 GLU CA . 30871 1 143 . 1 . 1 18 18 GLU CB C 13 29.5110 0.0000 . 1 . . 11450 . A 18 GLU CB . 30871 1 144 . 1 . 1 18 18 GLU CG C 13 36.5250 0.0000 . 1 . . . . A 18 GLU CG . 30871 1 145 . 1 . 1 18 18 GLU N N 15 118.3240 0.0000 . 1 . . 5703 . A 18 GLU N . 30871 1 146 . 1 . 1 19 19 ARG H H 1 7.8146 0.0000 . 1 . . . . A 19 ARG H . 30871 1 147 . 1 . 1 19 19 ARG HA H 1 4.1770 0.0000 . 1 . . 14587 . A 19 ARG HA . 30871 1 148 . 1 . 1 19 19 ARG HB2 H 1 1.7260 0.0000 . 2 . . 14602 . A 19 ARG HB2 . 30871 1 149 . 1 . 1 19 19 ARG HB3 H 1 1.9160 0.0000 . 2 . . . . A 19 ARG HB3 . 30871 1 150 . 1 . 1 19 19 ARG HG2 H 1 1.7410 0.0000 . 2 . . . . A 19 ARG HG2 . 30871 1 151 . 1 . 1 19 19 ARG HD2 H 1 3.2330 0.0000 . 2 . . 14590 . A 19 ARG HD2 . 30871 1 152 . 1 . 1 19 19 ARG CA C 13 57.8800 0.0000 . 1 . . 5501 . A 19 ARG CA . 30871 1 153 . 1 . 1 19 19 ARG CB C 13 30.6060 0.0000 . 1 . . 2011 . A 19 ARG CB . 30871 1 154 . 1 . 1 19 19 ARG CG C 13 27.4420 0.0000 . 1 . . 13975 . A 19 ARG CG . 30871 1 155 . 1 . 1 19 19 ARG CD C 13 43.5200 0.0000 . 1 . . 13957 . A 19 ARG CD . 30871 1 156 . 1 . 1 19 19 ARG N N 15 118.4345 0.0000 . 1 . . . . A 19 ARG N . 30871 1 157 . 1 . 1 20 20 GLN H H 1 7.9741 0.0000 . 1 . . 2715 . A 20 GLN H . 30871 1 158 . 1 . 1 20 20 GLN HA H 1 4.2620 0.0000 . 1 . . 14485 . A 20 GLN HA . 30871 1 159 . 1 . 1 20 20 GLN HG2 H 1 2.3670 0.0000 . 2 . . 14503 . A 20 GLN HG2 . 30871 1 160 . 1 . 1 20 20 GLN CA C 13 56.9567 0.0000 . 1 . . 14896 . A 20 GLN CA . 30871 1 161 . 1 . 1 20 20 GLN CB C 13 29.9071 0.0000 . 1 . . 14894 . A 20 GLN CB . 30871 1 162 . 1 . 1 20 20 GLN CG C 13 36.4880 0.0000 . 1 . . 13846 . A 20 GLN CG . 30871 1 163 . 1 . 1 20 20 GLN N N 15 118.4183 0.0000 . 1 . . 2717 . A 20 GLN N . 30871 1 164 . 1 . 1 21 21 ARG H H 1 7.8594 0.0000 . 1 . . 11784 . A 21 ARG H . 30871 1 165 . 1 . 1 21 21 ARG HA H 1 4.2440 0.0000 . 1 . . . . A 21 ARG HA . 30871 1 166 . 1 . 1 21 21 ARG HB2 H 1 1.7670 0.0000 . 2 . . . . A 21 ARG HB2 . 30871 1 167 . 1 . 1 21 21 ARG HD2 H 1 3.2370 0.0000 . 2 . . . . A 21 ARG HD2 . 30871 1 168 . 1 . 1 21 21 ARG CA C 13 56.3267 0.0000 . 1 . . 12324 . A 21 ARG CA . 30871 1 169 . 1 . 1 21 21 ARG CB C 13 30.5781 0.0000 . 1 . . 11803 . A 21 ARG CB . 30871 1 170 . 1 . 1 21 21 ARG CG C 13 27.3880 0.0000 . 1 . . . . A 21 ARG CG . 30871 1 171 . 1 . 1 21 21 ARG CD C 13 43.4340 0.0000 . 1 . . . . A 21 ARG CD . 30871 1 172 . 1 . 1 21 21 ARG N N 15 119.8706 0.0000 . 1 . . 11786 . A 21 ARG N . 30871 1 173 . 1 . 1 22 22 ARG H H 1 8.3588 0.0000 . 1 . . . . A 22 ARG H . 30871 1 174 . 1 . 1 22 22 ARG HB2 H 1 1.7760 0.0000 . 2 . . . . A 22 ARG HB2 . 30871 1 175 . 1 . 1 22 22 ARG HD2 H 1 3.2480 0.0000 . 2 . . . . A 22 ARG HD2 . 30871 1 176 . 1 . 1 22 22 ARG CA C 13 56.8025 0.0000 . 1 . . . . A 22 ARG CA . 30871 1 177 . 1 . 1 22 22 ARG CB C 13 30.9494 0.0000 . 1 . . . . A 22 ARG CB . 30871 1 178 . 1 . 1 22 22 ARG CG C 13 27.2370 0.0000 . 1 . . . . A 22 ARG CG . 30871 1 179 . 1 . 1 22 22 ARG CD C 13 43.4350 0.0000 . 1 . . . . A 22 ARG CD . 30871 1 180 . 1 . 1 22 22 ARG N N 15 120.6188 0.0000 . 1 . . . . A 22 ARG N . 30871 1 181 . 1 . 1 23 23 GLY H H 1 8.7396 0.0000 . 1 . . . . A 23 GLY H . 30871 1 182 . 1 . 1 23 23 GLY HA2 H 1 3.7241 0.0000 . 2 . . . . A 23 GLY HA2 . 30871 1 183 . 1 . 1 23 23 GLY HA3 H 1 4.4400 0.0000 . 2 . . . . A 23 GLY HA3 . 30871 1 184 . 1 . 1 23 23 GLY CA C 13 44.6434 0.0000 . 1 . . . . A 23 GLY CA . 30871 1 185 . 1 . 1 23 23 GLY N N 15 111.0782 0.0000 . 1 . . . . A 23 GLY N . 30871 1 186 . 1 . 1 25 25 GLU H H 1 9.0212 0.0000 . 1 . . . . A 25 GLU H . 30871 1 187 . 1 . 1 25 25 GLU HA H 1 4.0590 0.0000 . 1 . . 14461 . A 25 GLU HA . 30871 1 188 . 1 . 1 25 25 GLU HB2 H 1 2.1658 0.0000 . 2 . . . . A 25 GLU HB2 . 30871 1 189 . 1 . 1 25 25 GLU HG2 H 1 2.4030 0.0000 . 2 . . 14470 . A 25 GLU HG2 . 30871 1 190 . 1 . 1 25 25 GLU CA C 13 60.0785 0.0000 . 1 . . 1876 . A 25 GLU CA . 30871 1 191 . 1 . 1 25 25 GLU CB C 13 28.7474 0.0000 . 1 . . 1888 . A 25 GLU CB . 30871 1 192 . 1 . 1 25 25 GLU CG C 13 37.1390 0.0000 . 1 . . 13813 . A 25 GLU CG . 30871 1 193 . 1 . 1 25 25 GLU N N 15 118.1255 0.0000 . 1 . . . . A 25 GLU N . 30871 1 194 . 1 . 1 26 26 GLN H H 1 7.7909 0.0000 . 1 . . 1887 . A 26 GLN H . 30871 1 195 . 1 . 1 26 26 GLN HA H 1 3.8270 0.0000 . 1 . . 14641 . A 26 GLN HA . 30871 1 196 . 1 . 1 26 26 GLN HB2 H 1 2.2030 0.0000 . 2 . . 14656 . A 26 GLN HB2 . 30871 1 197 . 1 . 1 26 26 GLN HG2 H 1 2.4580 0.0000 . 2 . . 14650 . A 26 GLN HG2 . 30871 1 198 . 1 . 1 26 26 GLN CA C 13 60.0127 0.0000 . 1 . . 14177 . A 26 GLN CA . 30871 1 199 . 1 . 1 26 26 GLN CB C 13 29.0630 0.0000 . 1 . . 14179 . A 26 GLN CB . 30871 1 200 . 1 . 1 26 26 GLN CG C 13 35.0510 0.0000 . 1 . . 14020 . A 26 GLN CG . 30871 1 201 . 1 . 1 26 26 GLN N N 15 120.1052 0.0000 . 1 . . 1889 . A 26 GLN N . 30871 1 202 . 1 . 1 27 27 THR H H 1 8.2597 0.0000 . 1 . . 2535 . A 27 THR H . 30871 1 203 . 1 . 1 27 27 THR HA H 1 3.8940 0.0000 . 1 . . 14413 . A 27 THR HA . 30871 1 204 . 1 . 1 27 27 THR HB H 1 4.2722 0.0000 . 1 . . . . A 27 THR HB . 30871 1 205 . 1 . 1 27 27 THR HG21 H 1 1.2460 0.0000 . 1 . . 14419 . A 27 THR HG21 . 30871 1 206 . 1 . 1 27 27 THR HG22 H 1 1.2460 0.0000 . 1 . . 14419 . A 27 THR HG22 . 30871 1 207 . 1 . 1 27 27 THR HG23 H 1 1.2460 0.0000 . 1 . . 14419 . A 27 THR HG23 . 30871 1 208 . 1 . 1 27 27 THR CA C 13 67.0419 0.0000 . 1 . . 14191 . A 27 THR CA . 30871 1 209 . 1 . 1 27 27 THR CB C 13 68.2054 0.0000 . 1 . . 14189 . A 27 THR CB . 30871 1 210 . 1 . 1 27 27 THR CG2 C 13 21.6860 0.0000 . 1 . . 13726 . A 27 THR CG2 . 30871 1 211 . 1 . 1 27 27 THR N N 15 116.5564 0.0000 . 1 . . 2537 . A 27 THR N . 30871 1 212 . 1 . 1 28 28 LEU H H 1 8.3872 0.0000 . 1 . . 3050 . A 28 LEU H . 30871 1 213 . 1 . 1 28 28 LEU HA H 1 4.0419 0.0000 . 1 . . . . A 28 LEU HA . 30871 1 214 . 1 . 1 28 28 LEU HB2 H 1 1.6030 0.0000 . 2 . . . . A 28 LEU HB2 . 30871 1 215 . 1 . 1 28 28 LEU HB3 H 1 1.7992 0.0000 . 2 . . . . A 28 LEU HB3 . 30871 1 216 . 1 . 1 28 28 LEU HG H 1 1.7590 0.0000 . 1 . . . . A 28 LEU HG . 30871 1 217 . 1 . 1 28 28 LEU HD11 H 1 0.9209 0.0000 . 2 . . . . A 28 LEU HD11 . 30871 1 218 . 1 . 1 28 28 LEU HD12 H 1 0.9209 0.0000 . 2 . . . . A 28 LEU HD12 . 30871 1 219 . 1 . 1 28 28 LEU HD13 H 1 0.9209 0.0000 . 2 . . . . A 28 LEU HD13 . 30871 1 220 . 1 . 1 28 28 LEU HD21 H 1 0.8772 0.0000 . 2 . . . . A 28 LEU HD21 . 30871 1 221 . 1 . 1 28 28 LEU HD22 H 1 0.8772 0.0000 . 2 . . . . A 28 LEU HD22 . 30871 1 222 . 1 . 1 28 28 LEU HD23 H 1 0.8772 0.0000 . 2 . . . . A 28 LEU HD23 . 30871 1 223 . 1 . 1 28 28 LEU CA C 13 57.9605 0.0000 . 1 . . . . A 28 LEU CA . 30871 1 224 . 1 . 1 28 28 LEU CB C 13 41.1105 0.0000 . 1 . . 15092 . A 28 LEU CB . 30871 1 225 . 1 . 1 28 28 LEU CG C 13 27.0120 0.0000 . 1 . . . . A 28 LEU CG . 30871 1 226 . 1 . 1 28 28 LEU CD1 C 13 24.5400 0.0000 . 2 . . . . A 28 LEU CD1 . 30871 1 227 . 1 . 1 28 28 LEU CD2 C 13 23.6260 0.0000 . 2 . . . . A 28 LEU CD2 . 30871 1 228 . 1 . 1 28 28 LEU N N 15 121.6499 0.0000 . 1 . . 3052 . A 28 LEU N . 30871 1 229 . 1 . 1 29 29 CYS H H 1 7.8313 0.0000 . 1 . . 9152 . A 29 CYS H . 30871 1 230 . 1 . 1 29 29 CYS HA H 1 4.2200 0.0000 . 1 . . . . A 29 CYS HA . 30871 1 231 . 1 . 1 29 29 CYS HB2 H 1 3.0610 0.0000 . 2 . . . . A 29 CYS HB2 . 30871 1 232 . 1 . 1 29 29 CYS HB3 H 1 3.4875 0.0000 . 2 . . . . A 29 CYS HB3 . 30871 1 233 . 1 . 1 29 29 CYS CA C 13 60.1463 0.0000 . 1 . . 9168 . A 29 CYS CA . 30871 1 234 . 1 . 1 29 29 CYS CB C 13 35.4144 0.0000 . 1 . . 9162 . A 29 CYS CB . 30871 1 235 . 1 . 1 29 29 CYS N N 15 118.7165 0.0000 . 1 . . 9154 . A 29 CYS N . 30871 1 236 . 1 . 1 30 30 ARG H H 1 8.3920 0.0000 . 1 . . 3772 . A 30 ARG H . 30871 1 237 . 1 . 1 30 30 ARG HA H 1 4.1480 0.0000 . 1 . . . . A 30 ARG HA . 30871 1 238 . 1 . 1 30 30 ARG HB2 H 1 1.9190 0.0000 . 2 . . . . A 30 ARG HB2 . 30871 1 239 . 1 . 1 30 30 ARG HG2 H 1 1.7050 0.0000 . 2 . . . . A 30 ARG HG2 . 30871 1 240 . 1 . 1 30 30 ARG HD2 H 1 3.1440 0.0000 . 2 . . . . A 30 ARG HD2 . 30871 1 241 . 1 . 1 30 30 ARG CA C 13 60.4897 0.0000 . 1 . . 11645 . A 30 ARG CA . 30871 1 242 . 1 . 1 30 30 ARG CB C 13 29.7395 0.0000 . 1 . . 11643 . A 30 ARG CB . 30871 1 243 . 1 . 1 30 30 ARG CG C 13 27.1280 0.0000 . 1 . . . . A 30 ARG CG . 30871 1 244 . 1 . 1 30 30 ARG CD C 13 43.5890 0.0000 . 1 . . . . A 30 ARG CD . 30871 1 245 . 1 . 1 30 30 ARG N N 15 119.7505 0.0000 . 1 . . 3774 . A 30 ARG N . 30871 1 246 . 1 . 1 31 31 ARG H H 1 8.0850 0.0000 . 1 . . . . A 31 ARG H . 30871 1 247 . 1 . 1 31 31 ARG HA H 1 4.1810 0.0000 . 1 . . . . A 31 ARG HA . 30871 1 248 . 1 . 1 31 31 ARG HB2 H 1 1.9880 0.0000 . 2 . . . . A 31 ARG HB2 . 30871 1 249 . 1 . 1 31 31 ARG HG2 H 1 1.7840 0.0000 . 2 . . . . A 31 ARG HG2 . 30871 1 250 . 1 . 1 31 31 ARG HD2 H 1 3.2040 0.0000 . 2 . . . . A 31 ARG HD2 . 30871 1 251 . 1 . 1 31 31 ARG CA C 13 59.0840 0.0000 . 1 . . 15837 . A 31 ARG CA . 30871 1 252 . 1 . 1 31 31 ARG CB C 13 29.8045 0.0000 . 1 . . 10790 . A 31 ARG CB . 30871 1 253 . 1 . 1 31 31 ARG CG C 13 27.1280 0.0000 . 1 . . 13798 . A 31 ARG CG . 30871 1 254 . 1 . 1 31 31 ARG CD C 13 43.5890 0.0000 . 1 . . 13783 . A 31 ARG CD . 30871 1 255 . 1 . 1 31 31 ARG N N 15 119.3827 0.0000 . 1 . . . . A 31 ARG N . 30871 1 256 . 1 . 1 32 32 ARG H H 1 8.0945 0.0000 . 1 . . 10780 . A 32 ARG H . 30871 1 257 . 1 . 1 32 32 ARG HA H 1 4.2300 0.0000 . 1 . . 14431 . A 32 ARG HA . 30871 1 258 . 1 . 1 32 32 ARG HB2 H 1 1.9060 0.0000 . 2 . . 14446 . A 32 ARG HB2 . 30871 1 259 . 1 . 1 32 32 ARG HB3 H 1 1.6940 0.0000 . 2 . . . . A 32 ARG HB3 . 30871 1 260 . 1 . 1 32 32 ARG HG2 H 1 1.4290 0.0000 . 2 . . 14446 . A 32 ARG HG2 . 30871 1 261 . 1 . 1 32 32 ARG HD2 H 1 3.2380 0.0000 . 2 . . 14434 . A 32 ARG HD2 . 30871 1 262 . 1 . 1 32 32 ARG CA C 13 59.4460 0.0000 . 1 . . 15842 . A 32 ARG CA . 30871 1 263 . 1 . 1 32 32 ARG CB C 13 29.6990 0.0000 . 1 . . 15844 . A 32 ARG CB . 30871 1 264 . 1 . 1 32 32 ARG CG C 13 28.0570 0.0000 . 1 . . 13774 . A 32 ARG CG . 30871 1 265 . 1 . 1 32 32 ARG CD C 13 43.3860 0.0000 . 1 . . 13753 . A 32 ARG CD . 30871 1 266 . 1 . 1 32 32 ARG N N 15 119.4649 0.0000 . 1 . . 10782 . A 32 ARG N . 30871 1 267 . 1 . 1 33 33 CYS H H 1 8.0704 0.0000 . 1 . . 2253 . A 33 CYS H . 30871 1 268 . 1 . 1 33 33 CYS HA H 1 4.5150 0.0000 . 1 . . 14425 . A 33 CYS HA . 30871 1 269 . 1 . 1 33 33 CYS HB2 H 1 3.0872 0.0000 . 2 . . . . A 33 CYS HB2 . 30871 1 270 . 1 . 1 33 33 CYS HB3 H 1 3.2959 0.0000 . 2 . . . . A 33 CYS HB3 . 30871 1 271 . 1 . 1 33 33 CYS CA C 13 56.5820 0.0000 . 1 . . 13729 . A 33 CYS CA . 30871 1 272 . 1 . 1 33 33 CYS CB C 13 36.5290 0.0000 . 1 . . 13759 . A 33 CYS CB . 30871 1 273 . 1 . 1 33 33 CYS N N 15 116.6124 0.0000 . 1 . . 2255 . A 33 CYS N . 30871 1 274 . 1 . 1 34 34 GLU H H 1 8.2844 0.0000 . 1 . . 3164 . A 34 GLU H . 30871 1 275 . 1 . 1 34 34 GLU HA H 1 4.2630 0.0000 . 1 . . 14482 . A 34 GLU HA . 30871 1 276 . 1 . 1 34 34 GLU HB2 H 1 2.3250 0.0000 . 2 . . 14500 . A 34 GLU HB2 . 30871 1 277 . 1 . 1 34 34 GLU HG2 H 1 2.5090 0.0000 . 2 . . 14500 . A 34 GLU HG2 . 30871 1 278 . 1 . 1 34 34 GLU HG3 H 1 2.7110 0.0000 . 2 . . . . A 34 GLU HG3 . 30871 1 279 . 1 . 1 34 34 GLU CA C 13 59.2008 0.0000 . 1 . . 14141 . A 34 GLU CA . 30871 1 280 . 1 . 1 34 34 GLU CB C 13 29.4892 0.0000 . 1 . . 14143 . A 34 GLU CB . 30871 1 281 . 1 . 1 34 34 GLU CG C 13 36.3310 0.0000 . 1 . . 13843 . A 34 GLU CG . 30871 1 282 . 1 . 1 34 34 GLU N N 15 121.0666 0.0000 . 1 . . 3166 . A 34 GLU N . 30871 1 283 . 1 . 1 35 35 GLN H H 1 8.0725 0.0000 . 1 . . 1896 . A 35 GLN H . 30871 1 284 . 1 . 1 35 35 GLN HA H 1 4.0860 0.0000 . 1 . . 14587 . A 35 GLN HA . 30871 1 285 . 1 . 1 35 35 GLN HB2 H 1 2.4980 0.0000 . 2 . . . . A 35 GLN HB2 . 30871 1 286 . 1 . 1 35 35 GLN HB3 H 1 2.3940 0.0000 . 2 . . 14623 . A 35 GLN HB3 . 30871 1 287 . 1 . 1 35 35 GLN HG2 H 1 2.4500 0.0000 . 2 . . 14623 . A 35 GLN HG2 . 30871 1 288 . 1 . 1 35 35 GLN CA C 13 57.9586 0.0000 . 1 . . 14163 . A 35 GLN CA . 30871 1 289 . 1 . 1 35 35 GLN CB C 13 28.3139 0.0000 . 1 . . 14161 . A 35 GLN CB . 30871 1 290 . 1 . 1 35 35 GLN CG C 13 33.5320 0.0000 . 1 . . . . A 35 GLN CG . 30871 1 291 . 1 . 1 35 35 GLN N N 15 116.8263 0.0000 . 1 . . 1898 . A 35 GLN N . 30871 1 292 . 1 . 1 36 36 ARG H H 1 8.3509 0.0000 . 1 . . 2445 . A 36 ARG H . 30871 1 293 . 1 . 1 36 36 ARG HA H 1 4.0400 0.0000 . 1 . . . . A 36 ARG HA . 30871 1 294 . 1 . 1 36 36 ARG HB2 H 1 2.0990 0.0000 . 2 . . . . A 36 ARG HB2 . 30871 1 295 . 1 . 1 36 36 ARG CA C 13 58.3653 0.0000 . 1 . . 15832 . A 36 ARG CA . 30871 1 296 . 1 . 1 36 36 ARG CB C 13 29.5856 0.0000 . 1 . . 15834 . A 36 ARG CB . 30871 1 297 . 1 . 1 36 36 ARG N N 15 118.6894 0.0000 . 1 . . 2447 . A 36 ARG N . 30871 1 298 . 1 . 1 38 38 GLN HA H 1 4.2160 0.0000 . 1 . . . . A 38 GLN HA . 30871 1 299 . 1 . 1 38 38 GLN HG2 H 1 2.4480 0.0000 . 2 . . . . A 38 GLN HG2 . 30871 1 300 . 1 . 1 38 38 GLN CA C 13 59.3683 0.0000 . 1 . . . . A 38 GLN CA . 30871 1 301 . 1 . 1 38 38 GLN CB C 13 29.5445 0.0000 . 1 . . . . A 38 GLN CB . 30871 1 302 . 1 . 1 38 38 GLN CG C 13 35.6500 0.0000 . 1 . . . . A 38 GLN CG . 30871 1 303 . 1 . 1 39 39 GLN H H 1 8.5154 0.0000 . 1 . . . . A 39 GLN H . 30871 1 304 . 1 . 1 39 39 GLN HA H 1 4.0970 0.0000 . 1 . . . . A 39 GLN HA . 30871 1 305 . 1 . 1 39 39 GLN HB2 H 1 2.2850 0.0000 . 2 . . . . A 39 GLN HB2 . 30871 1 306 . 1 . 1 39 39 GLN HG2 H 1 2.5430 0.0000 . 2 . . 14623 . A 39 GLN HG2 . 30871 1 307 . 1 . 1 39 39 GLN HG3 H 1 2.4080 0.0000 . 2 . . . . A 39 GLN HG3 . 30871 1 308 . 1 . 1 39 39 GLN CA C 13 58.7762 0.0000 . 1 . . 14743 . A 39 GLN CA . 30871 1 309 . 1 . 1 39 39 GLN CB C 13 28.2925 0.0000 . 1 . . 15863 . A 39 GLN CB . 30871 1 310 . 1 . 1 39 39 GLN CG C 13 34.1240 0.0000 . 1 . . 13996 . A 39 GLN CG . 30871 1 311 . 1 . 1 39 39 GLN N N 15 119.3467 0.0000 . 1 . . . . A 39 GLN N . 30871 1 312 . 1 . 1 40 40 GLU H H 1 8.2265 0.0000 . 1 . . 6189 . A 40 GLU H . 30871 1 313 . 1 . 1 40 40 GLU HA H 1 4.1100 0.0000 . 1 . . 14542 . A 40 GLU HA . 30871 1 314 . 1 . 1 40 40 GLU HB2 H 1 2.4500 0.0000 . 2 . . 14554 . A 40 GLU HB2 . 30871 1 315 . 1 . 1 40 40 GLU HG2 H 1 2.5600 0.0000 . 2 . . 14554 . A 40 GLU HG2 . 30871 1 316 . 1 . 1 40 40 GLU HG3 H 1 2.2830 0.0000 . 2 . . . . A 40 GLU HG3 . 30871 1 317 . 1 . 1 40 40 GLU CA C 13 58.6808 0.0000 . 1 . . 15000 . A 40 GLU CA . 30871 1 318 . 1 . 1 40 40 GLU CB C 13 29.4694 0.0000 . 1 . . 15076 . A 40 GLU CB . 30871 1 319 . 1 . 1 40 40 GLU CG C 13 37.0670 0.0000 . 1 . . 13924 . A 40 GLU CG . 30871 1 320 . 1 . 1 40 40 GLU N N 15 118.4223 0.0000 . 1 . . 6191 . A 40 GLU N . 30871 1 321 . 1 . 1 41 41 GLU H H 1 8.2406 0.0000 . 1 . . 2430 . A 41 GLU H . 30871 1 322 . 1 . 1 41 41 GLU HA H 1 4.0050 0.0000 . 1 . . 14665 . A 41 GLU HA . 30871 1 323 . 1 . 1 41 41 GLU HB2 H 1 2.3870 0.0000 . 2 . . 14668 . A 41 GLU HB2 . 30871 1 324 . 1 . 1 41 41 GLU HG2 H 1 2.3870 0.0000 . 2 . . 14668 . A 41 GLU HG2 . 30871 1 325 . 1 . 1 41 41 GLU CA C 13 58.1714 0.0000 . 1 . . 14207 . A 41 GLU CA . 30871 1 326 . 1 . 1 41 41 GLU CB C 13 29.4084 0.0000 . 1 . . 14211 . A 41 GLU CB . 30871 1 327 . 1 . 1 41 41 GLU CG C 13 36.1280 0.0000 . 1 . . 14044 . A 41 GLU CG . 30871 1 328 . 1 . 1 41 41 GLU N N 15 118.4168 0.0000 . 1 . . 2432 . A 41 GLU N . 30871 1 329 . 1 . 1 42 42 ARG H H 1 7.4454 0.0000 . 1 . . 2565 . A 42 ARG H . 30871 1 330 . 1 . 1 42 42 ARG HA H 1 4.3260 0.0000 . 1 . . 14632 . A 42 ARG HA . 30871 1 331 . 1 . 1 42 42 ARG HB2 H 1 1.9670 0.0000 . 2 . . . . A 42 ARG HB2 . 30871 1 332 . 1 . 1 42 42 ARG HG2 H 1 1.7850 0.0000 . 2 . . 14662 . A 42 ARG HG2 . 30871 1 333 . 1 . 1 42 42 ARG HD2 H 1 3.2310 0.0000 . 2 . . 14647 . A 42 ARG HD2 . 30871 1 334 . 1 . 1 42 42 ARG CA C 13 56.0888 0.0000 . 1 . . 14203 . A 42 ARG CA . 30871 1 335 . 1 . 1 42 42 ARG CB C 13 30.4970 0.0000 . 1 . . 14205 . A 42 ARG CB . 30871 1 336 . 1 . 1 42 42 ARG CG C 13 27.5120 0.0000 . 1 . . 14035 . A 42 ARG CG . 30871 1 337 . 1 . 1 42 42 ARG CD C 13 43.4960 0.0000 . 1 . . 14017 . A 42 ARG CD . 30871 1 338 . 1 . 1 42 42 ARG N N 15 113.8621 0.0000 . 1 . . 2567 . A 42 ARG N . 30871 1 339 . 1 . 1 43 43 GLU H H 1 7.5657 0.0000 . 1 . . 2745 . A 43 GLU H . 30871 1 340 . 1 . 1 43 43 GLU HA H 1 4.3740 0.0000 . 1 . . 14476 . A 43 GLU HA . 30871 1 341 . 1 . 1 43 43 GLU HB2 H 1 2.4640 0.0000 . 2 . . 14494 . A 43 GLU HB2 . 30871 1 342 . 1 . 1 43 43 GLU HG2 H 1 2.4640 0.0000 . 2 . . 14494 . A 43 GLU HG2 . 30871 1 343 . 1 . 1 43 43 GLU CA C 13 54.7136 0.0000 . 1 . . 14175 . A 43 GLU CA . 30871 1 344 . 1 . 1 43 43 GLU CB C 13 28.8444 0.0000 . 1 . . 13858 . A 43 GLU CB . 30871 1 345 . 1 . 1 43 43 GLU CG C 13 34.1070 0.0000 . 1 . . . . A 43 GLU CG . 30871 1 346 . 1 . 1 43 43 GLU N N 15 116.5925 0.0000 . 1 . . 2747 . A 43 GLU N . 30871 1 347 . 1 . 1 44 44 ARG H H 1 8.3743 0.0000 . 1 . . 3790 . A 44 ARG H . 30871 1 348 . 1 . 1 44 44 ARG HA H 1 4.3550 0.0000 . 1 . . 14380 . A 44 ARG HA . 30871 1 349 . 1 . 1 44 44 ARG HB2 H 1 1.8740 0.0000 . 2 . . . . A 44 ARG HB2 . 30871 1 350 . 1 . 1 44 44 ARG HG2 H 1 1.7434 0.0000 . 2 . . 14386 . A 44 ARG HG2 . 30871 1 351 . 1 . 1 44 44 ARG HG3 H 1 1.6366 0.0000 . 2 . . . . A 44 ARG HG3 . 30871 1 352 . 1 . 1 44 44 ARG HD2 H 1 3.2310 0.0000 . 2 . . 14383 . A 44 ARG HD2 . 30871 1 353 . 1 . 1 44 44 ARG CA C 13 56.1374 0.0000 . 1 . . 14908 . A 44 ARG CA . 30871 1 354 . 1 . 1 44 44 ARG CB C 13 30.5452 0.0000 . 1 . . 14904 . A 44 ARG CB . 30871 1 355 . 1 . 1 44 44 ARG CG C 13 27.0520 0.0000 . 1 . . 13693 . A 44 ARG CG . 30871 1 356 . 1 . 1 44 44 ARG CD C 13 43.5640 0.0000 . 1 . . 13687 . A 44 ARG CD . 30871 1 357 . 1 . 1 44 44 ARG N N 15 119.8467 0.0000 . 1 . . 3792 . A 44 ARG N . 30871 1 358 . 1 . 1 45 45 GLN H H 1 7.9044 0.0000 . 1 . . 2937 . A 45 GLN H . 30871 1 359 . 1 . 1 45 45 GLN CA C 13 57.0860 0.0000 . 1 . . 14890 . A 45 GLN CA . 30871 1 360 . 1 . 1 45 45 GLN CB C 13 30.2061 0.0000 . 1 . . 14892 . A 45 GLN CB . 30871 1 361 . 1 . 1 45 45 GLN N N 15 125.7421 0.0000 . 1 . . 2939 . A 45 GLN N . 30871 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 30871 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 H N15 20191213_JR22_ghc_co_nh_S.nv 2101.41186523 6595.65917969 1399.99694824 599.607971191 599.607971191 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U H.L H.P H.W H.B H.E H.J H.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.03970 0.02469 0.02975 ++ {0.0} {} {} 10.18374 0.12672 0.05922 ++ {0.0} {} {} 130.69183 0.58189 0.27194 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0 1 {} 8.00861 0.04734 0.06763 ++ {0.0} {} {} 4.75989 0.13956 0.02435 ++ {0.0} {} {} 130.73070 0.33864 0.05909 ++ {0.0} {} 0.0 0.0209 0 {} 0 0 0 2 {} 7.63487 0.02242 0.00844 ++ {0.0} {} {} -0.54792 0.20333 0.08301 ++ {0.0} {} {} 129.27454 0.91241 0.34760 ++ {0.0} {} 0.0 0.0236 0 {} 0 0 0 3 {} 8.04682 0.02124 0.01435 ++ {0.0} {} {} 2.36470 0.15445 0.09176 ++ {0.0} {} {} 128.84328 0.58567 0.34796 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 4 {} 8.11244 0.03079 0.01096 ++ {0.0} {} {} 2.36338 0.16162 0.04701 ++ {0.0} {} {} 127.92652 0.62634 0.18219 ++ {0.0} {} 0.0 0.0223 0 {} 0 0 0 5 {} 8.03651 0.05489 0.09740 ++ {0.0} {} {} 3.21413 0.13175 0.29100 ++ {0.0} {} {} 126.90218 0.46871 0.95845 ++ {0.0} {} 0.0 0.1652 0 {} 0 0 0 6 {} 8.03194 0.04970 0.08169 ++ {0.0} {} {} 1.67777 0.12503 0.34570 ++ {0.0} {} {} 126.90094 0.48220 0.70907 ++ {0.0} {} 0.0 0.0721 0 {} 0 0 0 7 {} 8.01860 0.07735 0.07106 ++ {0.0} {} {} 4.33203 0.18843 0.16341 ++ {0.0} {} {} 126.86352 0.52773 0.45765 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 8 {} 7.90135 0.03617 0.05327 ++ {0.0} {} {44.HA} 4.35531 0.15641 0.28517 ++ {0.0} {} {} 126.50982 0.45745 0.76099 ++ {0.0} {} 0.0 0.1134 0 {} 0 0 0 9 {} 7.90200 0.03394 0.07160 ++ {0.0} {} {44.HD2} 3.23096 0.15589 0.32377 ++ {0.0} {} {} 126.48321 0.49045 1.43387 ++ {0.0} {} 0.0 0.5533 0 {} 0 0 0 10 {} 7.90138 0.03421 0.05966 ++ {0.0} {} {44.HG2} 1.72477 0.05987 0.30924 ++ {0.0} {} {} 126.48318 0.48207 1.13782 ++ {0.0} {} 0.0 0.2166 0 {} 0 0 0 11 {} 8.69880 0.03088 0.01960 ++ {0.0} {} {} 4.34675 0.16568 0.07258 ++ {0.0} {} {} 123.15570 0.54258 0.23769 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 12 {} 8.37808 0.03294 0.01929 ++ {0.0} {} {4.HA} 4.26457 0.16617 0.09939 ++ {0.0} {} {} 123.10895 0.77047 0.45669 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 13 {} 8.37227 0.03307 0.05246 ++ {0.0} {} {4.HD2} 3.17152 0.12310 0.19692 ++ {0.0} {} {} 123.11976 0.79678 1.30068 ++ {0.0} {} 0.0 0.0860 0 {} 0 0 0 14 {} 8.70094 0.03476 0.04260 ++ {0.0} {} {} 2.28682 0.18340 0.23693 ++ {0.0} {} {} 123.13550 0.70843 0.99637 ++ {0.0} {} 0.0 0.0560 0 {} 0 0 0 15 {} 8.37542 0.02616 0.02269 ++ {0.0} {} {4.HB2} 1.64580 0.26647 0.21805 ++ {0.0} {} {} 123.14190 0.72294 0.57253 ++ {0.0} {} 0.0 0.0316 0 {} 0 0 0 16 {} 8.58802 0.02335 0.00659 ++ {0.0} {} {} 2.26579 0.14639 0.04654 ++ {0.0} {} {} 122.73315 0.32585 0.22791 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 17 {} 8.29297 0.02474 0.02437 ++ {0.0} {} {} 1.91400 0.05729 0.12404 ++ {0.0} {} {} 122.65997 0.49756 0.48968 ++ {0.0} {} 0.0 0.0376 0 {} 0 0 0 18 {} 8.31548 0.03582 0.04403 ++ {0.0} {} {} 4.25318 0.15546 0.22009 ++ {0.0} {} {} 122.28126 0.52713 0.71079 ++ {0.0} {} 0.0 0.0586 0 {} 0 0 0 19 {} 8.38344 0.03400 0.05700 ++ {0.0} {} {27.HA} 3.89417 0.12016 0.23060 ++ {0.0} {} {} 122.39344 0.64741 1.16093 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0 20 {} 8.31449 0.04084 0.08470 ++ {0.0} {} {} 2.27817 0.16237 0.29089 ++ {0.0} {} {} 122.28347 0.54452 1.08540 ++ {0.0} {} 0.0 0.1222 0 {} 0 0 0 21 {} 8.38466 0.03422 0.05755 ++ {0.0} {} {27.HG21} 1.24557 0.15098 0.28620 ++ {0.0} {} {} 122.39494 0.67364 1.20092 ++ {0.0} {} 0.0 0.1345 0 {} 0 0 0 22 {} 8.27924 0.03682 0.05260 ++ {0.0} {} {} 2.29041 0.17940 0.29193 ++ {0.0} {} {} 122.07114 1.05454 1.52920 ++ {0.0} {} 0.0 0.1124 0 {} 0 0 0 23 {} 8.28426 0.03154 0.04224 ++ {0.0} {} {33.HA} 4.51492 0.16515 0.26819 ++ {0.0} {} {} 121.77676 0.53507 0.83770 ++ {0.0} {} 0.0 0.0770 0 {} 0 0 0 24 {} 8.43367 0.07329 0.10470 ++ {0.0} {} {} 4.26539 0.17957 0.20320 ++ {0.0} {} {} 121.55736 0.87041 0.96701 ++ {0.0} {} 0.0 0.0432 0 {} 0 0 0 25 {} 8.25652 0.08943 0.12775 ++ {0.0} {} {32.HA} 4.30489 0.13868 0.15527 ++ {0.0} {} {} 121.68455 0.57736 1.36013 ++ {0.0} {} 0.0 0.0433 0 {} 0 0 0 26 {} 8.25490 0.05394 0.08848 ++ {0.0} {} {32.HD2} 3.20142 0.12107 0.27536 ++ {0.0} {} {} 121.60486 0.57778 1.26518 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0 27 {} 8.61172 0.06653 0.06884 ++ {0.0} {} {} 2.35993 0.14428 0.15082 ++ {0.0} {} {} 121.61423 0.91603 0.96029 ++ {0.0} {} 0.0 0.0400 0 {} 0 0 0 28 {} 8.41964 0.09079 0.18337 ++ {0.0} {} {} 2.29539 0.16979 0.30184 ++ {0.0} {} {} 121.69473 1.13949 1.64151 ++ {0.0} {} 0.0 0.1105 0 {} 0 0 0 29 {} 8.47445 0.03665 0.02116 ++ {0.0} {} {} 1.65542 0.28408 0.12671 ++ {0.0} {} {} 121.71368 0.79989 0.36055 ++ {0.0} {} 0.0 0.0247 0 {} 0 0 0 30 {} 8.25165 0.03618 0.05438 ++ {0.0} {} {32.HG2} 1.70645 0.11107 0.34268 ++ {0.0} {} {} 121.58263 0.55381 0.94895 ++ {0.0} {} 0.0 0.0868 0 {} 0 0 0 31 {} 8.19467 0.03783 0.06218 ++ {0.0} {} {12.HA} 4.01540 0.14112 0.27905 ++ {0.0} {} {} 121.18841 0.48813 0.86704 ++ {0.0} {} 0.0 0.1139 0 {} 0 0 0 32 {} 8.36029 0.03598 0.14278 ++ {0.0} {} {} 3.23684 0.17094 0.32374 ++ {0.0} {} {} 121.38717 0.59736 1.45345 ++ {0.0} {} 0.0 0.2663 0 {} 0 0 0 33 {} 8.19429 0.03493 0.07500 ++ {0.0} {} {12.HB2} 2.45259 0.27606 0.39437 ++ {0.0} {} {} 121.16705 0.48371 1.11051 ++ {0.0} {} 0.0 0.2111 0 {} 0 0 0 34 {} 8.36002 0.03259 0.07134 ++ {0.0} {} {} 1.76704 0.17775 0.32556 ++ {0.0} {} {} 121.38392 0.56968 1.31309 ++ {0.0} {} 0.0 0.2243 0 {} 0 0 0 35 {} 7.78846 0.03776 0.06352 ++ {0.0} {} {25.HA} 4.05853 0.12582 0.24495 ++ {0.0} {} {} 120.84576 0.49707 0.88988 ++ {0.0} {} 0.0 0.1114 0 {} 0 0 0 36 {} 8.51960 0.03103 0.02927 ++ {0.0} {} {3.HD2} 3.89126 0.06899 0.14267 ++ {0.0} {} {} 120.88033 0.52170 0.49040 ++ {0.0} {} 0.0 0.0360 0 {} 0 0 0 37 {} 7.93767 0.01282 0.01261 ++ {0.0} {} {} 2.37537 0.23560 0.13073 ++ {0.0} {} {} 120.91602 0.60770 0.28341 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0 38 {} 7.78937 0.03719 0.07680 ++ {0.0} {} {25.HG2} 2.40291 0.11355 0.26098 ++ {0.0} {} {} 120.83434 0.47912 1.10811 ++ {0.0} {} 0.0 0.2493 0 {} 0 0 0 39 {} 8.51986 0.04693 0.07574 ++ {0.0} {} {3.HG2} 2.02412 0.18352 0.29796 ++ {0.0} {} {} 120.89295 0.55672 0.98992 ++ {0.0} {} 0.0 0.0929 0 {} 0 0 0 40 {} 8.36844 0.03682 0.06772 ++ {0.0} {} {43.HA} 4.37412 0.14950 0.33335 ++ {0.0} {} {} 120.58020 0.74323 1.35539 ++ {0.0} {} 0.0 0.1364 0 {} 0 0 0 41 {} 7.85781 0.03728 0.09086 ++ {0.0} {} {} 4.26182 0.16383 0.31214 ++ {0.0} {} {} 120.61711 0.62966 1.26607 ++ {0.0} {} 0.0 0.2369 0 {} 0 0 0 42 {} 8.23885 0.03993 0.07806 ++ {0.0} {} {34.HA} 4.17461 0.16763 0.28776 ++ {0.0} {} {} 120.43462 0.51737 1.06297 ++ {0.0} {} 0.0 0.1168 0 {} 0 0 0 43 {} 8.13927 0.03540 0.05056 ++ {0.0} {} {20.HA} 4.20509 0.12658 0.11701 ++ {0.0} {} {} 120.67849 0.63050 0.58281 ++ {0.0} {} 0.0 0.0355 0 {} 0 0 0 44 {} 8.39137 0.03368 0.05591 ++ {0.0} {} {29.HB2} 3.48532 0.16348 0.29326 ++ {0.0} {} {} 120.49790 0.49226 0.94624 ++ {0.0} {} 0.0 0.1347 0 {} 0 0 0 45 {} 8.47101 0.03837 0.07442 ++ {0.0} {} {33.HB3} 3.17060 0.23424 0.33462 ++ {0.0} {} {} 120.68887 0.53226 1.23735 ++ {0.0} {} 0.0 0.1793 0 {} 0 0 0 46 {} 8.37089 0.03722 0.09023 ++ {0.0} {} {43.HG2} 2.46417 0.17341 0.33527 ++ {0.0} {} {} 120.56205 0.62301 1.38851 ++ {0.0} {} 0.0 0.3286 0 {} 0 0 0 47 {} 7.85810 0.03758 0.09769 ++ {0.0} {} {} 2.36733 0.26792 0.38274 ++ {0.0} {} {} 120.62389 0.62520 1.33633 ++ {0.0} {} 0.0 0.3369 0 {} 0 0 0 48 {} 8.23912 0.03894 0.09967 ++ {0.0} {} {34.HG2} 2.32477 0.10612 0.22493 ++ {0.0} {} {} 120.44811 0.55125 1.79996 ++ {0.0} {} 0.0 0.2688 0 {} 0 0 0 49 {} 8.13800 0.02711 0.09197 ++ {0.0} {} {20.HG2} 2.27856 0.17225 0.28532 ++ {0.0} {} {} 120.67447 0.57814 1.04827 ++ {0.0} {} 0.0 0.0891 0 {} 0 0 0 50 {} 7.82253 0.03206 0.04372 ++ {0.0} {} {6.HB3} 1.77692 0.16431 0.26199 ++ {0.0} {} {} 120.45415 0.21485 0.71207 ++ {0.0} {} 0.0 0.0773 0 {} 0 0 0 51 {} 8.51442 0.03543 0.05985 ++ {0.0} {} {14.HA} 4.21594 0.11830 0.22620 ++ {0.0} {} {} 120.08829 0.51202 0.99855 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 52 {} 8.09183 0.03158 0.04414 ++ {0.0} {} {} 4.17828 0.15765 0.22656 ++ {0.0} {} {} 120.27429 0.59854 0.88864 ++ {0.0} {} 0.0 0.0649 0 {} 0 0 0 53 {} 8.08384 0.03061 0.03648 ++ {0.0} {} {} 3.82608 0.15152 0.19942 ++ {0.0} {} {} 120.07346 0.49539 0.64079 ++ {0.0} {} 0.0 0.0540 0 {} 0 0 0 54 {} 8.09144 0.03439 0.06790 ++ {0.0} {} {} 3.20591 0.12617 0.32189 ++ {0.0} {} {} 120.18853 0.63650 1.39899 ++ {0.0} {} 0.0 0.3322 0 {} 0 0 0 55 {} 7.82325 0.03443 0.06264 ++ {0.0} {} {6.HD2} 3.23763 0.16787 0.30689 ++ {0.0} {} {} 120.38647 0.44857 0.78502 ++ {0.0} {} 0.0 0.1527 0 {} 0 0 0 56 {} 8.51531 0.03468 0.07033 ++ {0.0} {} {14.HB2} 2.44770 0.13931 0.30898 ++ {0.0} {} {} 120.06426 0.45596 1.09503 ++ {0.0} {} 0.0 0.2960 0 {} 0 0 0 57 {} 8.09079 0.03391 0.05694 ++ {0.0} {} {} 1.99485 0.06607 0.31112 ++ {0.0} {} {} 120.20054 0.66382 1.26476 ++ {0.0} {} 0.0 0.1568 0 {} 0 0 0 58 {} 8.29556 0.03881 0.05743 ++ {0.0} {} {} 4.21380 0.14020 0.20029 ++ {0.0} {} {} 119.91113 0.69658 1.27527 ++ {0.0} {} 0.0 0.0987 0 {} 0 0 0 59 {} 8.29838 0.03594 0.07391 ++ {0.0} {} {} 2.46373 0.14387 0.45216 ++ {0.0} {} {} 119.91450 0.66745 1.32696 ++ {0.0} {} 0.0 0.1645 0 {} 0 0 0 60 {} 8.47953 0.03568 0.04419 ++ {0.0} {} {} 4.36028 0.15414 0.19964 ++ {0.0} {} {} 119.48971 0.69272 0.89572 ++ {0.0} {} 0.0 0.0520 0 {} 0 0 0 61 {} 8.41553 0.02413 0.03603 ++ {0.0} {} {} 4.28922 0.12157 0.17468 ++ {0.0} {} {} 119.42123 0.52927 0.76049 ++ {0.0} {} 0.0 0.0678 0 {} 0 0 0 62 {} 8.34913 0.03666 0.06820 ++ {0.0} {} {40.HA} 4.08621 0.15743 0.29842 ++ {0.0} {} {} 119.44338 0.55109 1.23758 ++ {0.0} {} 0.0 0.1730 0 {} 0 0 0 63 {} 8.42045 0.03419 0.04486 ++ {0.0} {} {} 3.89708 0.13053 0.17968 ++ {0.0} {} {} 119.41233 0.53332 0.73416 ++ {0.0} {} 0.0 0.0612 0 {} 0 0 0 64 {} 8.48097 0.02871 0.03307 ++ {0.0} {} {} 3.84689 0.14842 0.17461 ++ {0.0} {} {} 119.52551 0.73674 0.86357 ++ {0.0} {} 0.0 0.0463 0 {} 0 0 0 65 {} 8.01723 0.03427 0.05740 ++ {0.0} {} {11.HA} 3.84163 0.14773 0.30082 ++ {0.0} {} {} 119.41297 0.51872 1.18835 ++ {0.0} {} 0.0 0.1687 0 {} 0 0 0 66 {} 8.35061 0.03466 0.16690 ++ {0.0} {} {40.HG2} 2.45032 0.16733 0.32829 ++ {0.0} {} {} 119.44209 0.70631 1.57048 ++ {0.0} {} 0.0 0.4240 0 {} 0 0 0 67 {} 8.42366 0.01279 0.02838 ++ {0.0} {} {} 2.40003 0.13278 0.13440 ++ {0.0} {} {} 119.41332 0.55692 0.56371 ++ {0.0} {} 0.0 0.0386 0 {} 0 0 0 68 {} 8.48020 0.03648 0.05636 ++ {0.0} {} {} 2.02620 0.16797 0.28970 ++ {0.0} {} {} 119.48995 0.69766 1.12897 ++ {0.0} {} 0.0 0.0968 0 {} 0 0 0 69 {} 8.41916 0.03605 0.05283 ++ {0.0} {} {} 2.02836 0.19756 0.31149 ++ {0.0} {} {} 119.37359 0.46403 0.77405 ++ {0.0} {} 0.0 0.1150 0 {} 0 0 0 70 {} 8.01655 0.03402 0.07487 ++ {0.0} {} {11.HG2} 2.02500 0.14774 0.24845 ++ {0.0} {} {} 119.41265 0.51304 1.11005 ++ {0.0} {} 0.0 0.1582 0 {} 0 0 0 71 {} 8.01853 0.03526 0.06763 ++ {0.0} {} {11.HB2} 1.75895 0.13220 0.28120 ++ {0.0} {} {} 119.39812 0.50836 1.06388 ++ {0.0} {} 0.0 0.1499 0 {} 0 0 0 72 {} 7.82859 0.03351 0.05369 ++ {0.0} {} {} 1.75815 0.10691 0.34054 ++ {0.0} {} {} 119.48507 0.71187 1.36309 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0 73 {} 7.82967 0.03572 0.06459 ++ {0.0} {} {} 0.90388 0.15721 0.30929 ++ {0.0} {} {} 119.48546 0.63673 1.23702 ++ {0.0} {} 0.0 0.1919 0 {} 0 0 0 74 {} 7.79763 0.03265 0.05589 ++ {0.0} {} {17.HA} 4.59786 0.14885 0.27985 ++ {0.0} {} {} 119.06184 0.52907 1.03044 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 75 {} 7.81080 0.03551 0.06465 ++ {0.0} {} {8.HA} 4.15595 0.13144 0.29778 ++ {0.0} {} {} 119.18729 0.59430 1.23725 ++ {0.0} {} 0.0 0.1752 0 {} 0 0 0 76 {} 8.23129 0.03437 0.07349 ++ {0.0} {} {7.HA} 4.09702 0.15433 0.31810 ++ {0.0} {} {} 119.17974 0.65138 1.40737 ++ {0.0} {} 0.0 0.2976 0 {} 0 0 0 77 {} 7.97734 0.03284 0.05896 ++ {0.0} {} {35.HA} 4.07776 0.24634 0.34994 ++ {0.0} {} {} 119.11935 0.60952 1.20857 ++ {0.0} {} 0.0 0.1692 0 {} 0 0 0 78 {} 7.97218 0.03850 0.08236 ++ {0.0} {} {19.HD2} 3.23284 0.15866 0.31189 ++ {0.0} {} {} 119.16798 0.66383 1.31798 ++ {0.0} {} 0.0 0.3256 0 {} 0 0 0 79 {} 7.79668 0.03379 0.05846 ++ {0.0} {} {17.HB2} 3.05952 0.23242 0.33203 ++ {0.0} {} {} 119.06586 0.52737 1.13075 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0 80 {} 8.23064 0.03700 0.08231 ++ {0.0} {} {7.HG2} 2.55517 0.12534 0.39392 ++ {0.0} {} {} 119.18141 0.62507 1.30825 ++ {0.0} {} 0.0 0.3219 0 {} 0 0 0 81 {} 7.81110 0.03630 0.07004 ++ {0.0} {} {8.HG3} 2.32245 0.09667 0.34279 ++ {0.0} {} {} 119.17975 0.60917 1.27060 ++ {0.0} {} 0.0 0.2720 0 {} 0 0 0 82 {} 7.97151 0.03034 0.05496 ++ {0.0} {} {19.HB2} 1.92465 0.18491 0.26416 ++ {0.0} {} {} 119.17136 0.64814 1.20630 ++ {0.0} {} 0.0 0.1421 0 {} 0 0 0 83 {} 9.00976 0.02998 0.05025 ++ {0.0} {} {} 4.12148 0.11975 0.18835 ++ {0.0} {} {} 118.80576 0.68297 1.09564 ++ {0.0} {} 0.0 0.0893 0 {} 0 0 0 84 {} 7.87866 0.03575 0.06614 ++ {0.0} {} {} 4.02583 0.12584 0.28244 ++ {0.0} {} {} 118.80064 0.66046 1.22715 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0 85 {} 8.40458 0.03613 0.06331 ++ {0.0} {} {10.HB3} 3.48258 0.15333 0.27905 ++ {0.0} {} {} 118.84380 0.55893 1.11132 ++ {0.0} {} 0.0 0.1205 0 {} 0 0 0 86 {} 8.40431 0.03387 0.05283 ++ {0.0} {} {10.HB2} 3.08133 0.12613 0.23442 ++ {0.0} {} {} 118.83942 0.56143 1.07761 ++ {0.0} {} 0.0 0.1092 0 {} 0 0 0 87 {} 7.87987 0.03215 0.06170 ++ {0.0} {} {15.HB2} 2.50073 0.09462 0.35054 ++ {0.0} {} {} 118.79811 0.65780 1.24383 ++ {0.0} {} 0.0 0.2277 0 {} 0 0 0 88 {} 9.01234 0.03860 0.09414 ++ {0.0} {} {} 2.44077 0.12537 0.30464 ++ {0.0} {} {} 118.80564 0.65036 1.28421 ++ {0.0} {} 0.0 0.2884 0 {} 0 0 0 89 {} 7.98476 0.03135 0.07960 ++ {0.0} {} {39.HG2} 2.39388 0.16378 0.34293 ++ {0.0} {} {} 118.57233 0.61285 1.36307 ++ {0.0} {} 0.0 0.2843 0 {} 0 0 0 90 {} 8.07004 0.03500 0.04674 ++ {0.0} {} {} 2.71725 0.09575 0.25506 ++ {0.0} {} {} 117.54452 0.48250 0.68803 ++ {0.0} {} 0.0 0.0665 0 {} 0 0 0 91 {} 8.06691 0.02366 0.03302 ++ {0.0} {} {36.HG2} 1.44717 0.12563 0.18132 ++ {0.0} {} {} 117.57774 0.51664 0.74565 ++ {0.0} {} 0.0 0.0685 0 {} 0 0 0 92 {} 7.56501 0.03900 0.04744 ++ {0.0} {} {42.HA} 4.32616 0.13510 0.18048 ++ {0.0} {} {} 117.32021 0.67247 0.94629 ++ {0.0} {} 0.0 0.0575 0 {} 0 0 0 93 {} 8.06858 0.02872 0.05021 ++ {0.0} {} {36.HA} 4.24627 0.13953 0.25499 ++ {0.0} {} {} 117.39645 0.58592 1.05829 ++ {0.0} {} 0.0 0.0931 0 {} 0 0 0 94 {} 7.88458 0.03281 0.06208 ++ {0.0} {} {16.HA} 4.09443 0.15505 0.29317 ++ {0.0} {} {} 117.34661 0.66554 1.24602 ++ {0.0} {} 0.0 0.1713 0 {} 0 0 0 95 {} 8.25537 0.03337 0.05562 ++ {0.0} {} {26.HA} 3.82709 0.15569 0.27252 ++ {0.0} {} {} 117.28106 0.54482 0.99627 ++ {0.0} {} 0.0 0.1041 0 {} 0 0 0 96 {} 8.06792 0.02717 0.05608 ++ {0.0} {} {36.HD2} 3.23769 0.16784 0.31734 ++ {0.0} {} {} 117.34784 0.65822 1.25800 ++ {0.0} {} 0.0 0.2043 0 {} 0 0 0 97 {} 7.56340 0.03695 0.07891 ++ {0.0} {} {42.HD2} 3.23087 0.15725 0.31202 ++ {0.0} {} {} 117.32599 0.64282 1.30990 ++ {0.0} {} 0.0 0.3079 0 {} 0 0 0 98 {} 8.25742 0.03409 0.06487 ++ {0.0} {} {26.HG2} 2.45766 0.16345 0.25705 ++ {0.0} {} {} 117.28616 0.56651 1.19608 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0 99 {} 7.88412 0.03334 0.08764 ++ {0.0} {} {16.HB2} 2.49687 0.12396 0.29825 ++ {0.0} {} {} 117.34774 0.67793 1.33819 ++ {0.0} {} 0.0 0.3362 0 {} 0 0 0 100 {} 8.25677 0.02954 0.05504 ++ {0.0} {} {26.HB2} 2.20284 0.15868 0.25674 ++ {0.0} {} {} 117.28525 0.55491 1.12036 ++ {0.0} {} 0.0 0.1436 0 {} 0 0 0 101 {} 8.06743 0.02698 0.04462 ++ {0.0} {} {36.HB2} 1.90702 0.16004 0.48644 ++ {0.0} {} {} 117.41601 0.56595 0.98473 ++ {0.0} {} 0.0 0.0924 0 {} 0 0 0 102 {} 7.56156 0.02917 0.04757 ++ {0.0} {} {42.HG2} 1.78537 0.22606 0.35265 ++ {0.0} {} {} 117.32780 0.61481 1.08923 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0 103 {} 7.44344 0.03593 0.06167 ++ {0.0} {} {41.HA} 4.00467 0.16340 0.28856 ++ {0.0} {} {} 114.63908 0.46414 0.80857 ++ {0.0} {} 0.0 0.1330 0 {} 0 0 0 104 {} 7.44336 0.03689 0.07478 ++ {0.0} {} {41.HG2} 2.38651 0.14116 0.30875 ++ {0.0} {} {} 114.61069 0.48450 1.26581 ++ {0.0} {} 0.0 0.3007 0 {} 0 0 0 105 {} 7.61059 0.02562 0.01206 ++ {0.0} {} {} 4.23275 0.11626 0.06961 ++ {0.0} {} {} 111.84921 0.74883 0.44836 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 106 {} 7.52932 0.02810 0.04345 ++ {0.0} {} {} 4.16513 0.14657 0.25282 ++ {0.0} {} {} 111.96696 1.00074 1.37455 ++ {0.0} {} 0.0 0.0771 0 {} 0 0 0 107 {} 8.74512 0.05386 0.07523 ++ {0.0} {} {} 3.24769 0.12449 0.17675 ++ {0.0} {} {} 111.80350 0.45650 0.64813 ++ {0.0} {} 0.0 0.0658 0 {} 0 0 0 108 {} 7.52960 0.03622 0.04440 ++ {0.0} {} {} 2.34956 0.13682 0.21583 ++ {0.0} {} {} 111.92286 1.12020 1.54266 ++ {0.0} {} 0.0 0.0718 0 {} 0 0 0 109 {} 6.86250 0.03682 0.05260 ++ {0.0} {} {} 2.37159 0.15938 0.22701 ++ {0.0} {} {} 111.83643 0.87861 1.21730 ++ {0.0} {} 0.0 0.0616 0 {} 0 0 0 110 {} 8.74588 0.04425 0.04335 ++ {0.0} {} {} 1.77555 0.23220 0.22866 ++ {0.0} {} {} 111.79341 0.44710 0.43846 ++ {0.0} {} 0.0 0.0374 0 {} 0 0 0 111 {} 7.69220 0.02085 0.00579 ++ {0.0} {} {} 4.06554 0.12951 0.03664 ++ {0.0} {} {} 111.66245 0.73480 0.20787 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 112 {} 6.81973 0.03892 0.05405 ++ {0.0} {} {} 4.12417 0.16918 0.29999 ++ {0.0} {} {} 111.65108 1.05508 1.47019 ++ {0.0} {} 0.0 0.0804 0 {} 0 0 0 113 {} 6.82090 0.01735 0.05728 ++ {0.0} {} {} 2.39298 0.19989 0.30796 ++ {0.0} {} {} 111.64155 1.06004 1.48734 ++ {0.0} {} 0.0 0.0810 0 {} 0 0 0 114 {} 7.84501 0.04734 0.06763 ++ {0.0} {} {} -0.56613 0.13986 0.08043 ++ {0.0} {} {} 108.10743 0.39492 0.22711 ++ {0.0} {} 0.0 0.0268 0 {} 0 0 0 115 {} 7.55145 0.01823 0.02551 ++ {0.0} {} {} -0.57357 0.14686 0.09128 ++ {0.0} {} {} 107.95174 0.60953 0.37885 ++ {0.0} {} 0.0 0.0277 0 {} 0 0 0 116 {} 7.77893 0.03005 0.04393 ++ {0.0} {} {} -0.59998 0.06760 0.04861 ++ {0.0} {} {} 108.09276 1.29643 0.91592 ++ {0.0} {} 0.0 0.0298 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 2 . 2101.412 Hz . . . 4.778 . . 30871 1 2 . . N 15 N 1 . 1400 Hz . . . 119.150 . . 30871 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _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 ; 1H-13C NOESY. Includes both aliphatic and aromatic CH through multiple aliasing on 13C dimension. Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 hncacb.nv 2101.41186523 9650.18066406 1400.02099609 599.607971191 150.776992798 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 6.49345 0.02050 0.00138 ++ {0.0} {} {} 49.57879 0.84386 0.03916 ++ {0.0} {} {} 130.67320 0.62233 0.02888 ++ {0.0} {} 0.0 -0.0294 1 {} 0 0 0 1 {} 8.04326 0.01214 0.00026 ++ {0.0} {} {} 43.50120 0.54677 0.02588 ++ {0.0} {} {} 130.67427 0.99257 0.03328 ++ {0.0} {} 0.0 0.0290 1 {} 0 0 0 2 {} 8.21704 0.01821 0.00160 ++ {0.0} {} {} 33.13524 0.87869 0.07339 ++ {0.0} {} {} 130.72334 1.16574 0.17037 ++ {0.0} {} 0.0 -0.0300 1 {} 0 0 0 3 {} 8.05890 0.02845 0.00316 ++ {0.0} {} {} 33.10701 0.94112 0.15684 ++ {0.0} {} {} 130.80219 1.04251 0.17506 ++ {0.0} {} 0.0 -0.0313 1 {} 0 0 0 4 {} 8.09704 0.01229 0.00064 ++ {0.0} {} {} 70.77283 0.68247 0.03573 ++ {0.0} {} {} 130.22386 0.59992 0.03141 ++ {0.0} {} 0.0 -0.0295 1 {} 0 0 0 5 {} 8.13675 0.02195 0.00067 ++ {0.0} {} {} 64.12705 1.28226 0.03790 ++ {0.0} {} {} 130.15536 0.63383 0.01755 ++ {0.0} {} 0.0 -0.0291 1 {} 0 0 0 6 {} 8.15799 0.02152 0.00362 ++ {0.0} {} {} 53.16276 0.72208 0.13955 ++ {0.0} {} {} 130.36916 0.53888 0.10415 ++ {0.0} {} 0.0 -0.0318 1 {} 0 0 0 7 {} 8.79758 0.01793 0.00071 ++ {0.0} {} {} 43.56818 0.79299 0.03335 ++ {0.0} {} {} 130.36606 0.54981 0.02313 ++ {0.0} {} 0.0 0.0293 1 {} 0 0 0 8 {} 6.96948 0.01131 0.00210 ++ {0.0} {} {} 38.04911 0.84508 0.15727 ++ {0.0} {} {} 129.62027 0.86633 0.16023 ++ {0.0} {} 0.0 -0.0317 1 {} 0 0 0 9 {} 7.09689 0.01268 0.00235 ++ {0.0} {} {} 62.66442 1.05799 0.20147 ++ {0.0} {} {} 129.22737 0.65547 0.12127 ++ {0.0} {} 0.0 -0.0316 1 {} 0 0 0 10 {} 6.23480 0.01509 0.00164 ++ {0.0} {} {} 64.98380 0.76455 0.08342 ++ {0.0} {} {} 128.90340 0.59811 0.06526 ++ {0.0} {} 0.0 -0.0304 1 {} 0 0 0 11 {} 6.40955 0.01236 0.00056 ++ {0.0} {} {} 39.15853 0.83684 0.03807 ++ {0.0} {} {} 128.93248 0.52223 0.02376 ++ {0.0} {} 0.0 0.0294 1 {} 0 0 0 12 {} 6.81579 0.01188 0.00021 ++ {0.0} {} {} 20.62339 1.18222 0.02095 ++ {0.0} {} {} 127.46764 0.63836 0.01142 ++ {0.0} {} 0.0 -0.0290 1 {} 0 0 0 13 {} 8.00985 0.03089 0.12535 ++ {0.0} {i.h} {} 57.13208 0.91990 1.51249 ++ {0.0} {i.ca} {} 126.75601 0.61431 1.23811 ++ {0.0} {i.n} 0.0 0.2532 1 {} 0 0 0 14 {} 8.00447 0.08346 0.11922 ++ {0.0} {i.h} {} 30.23156 0.86732 1.80660 ++ {0.0} {i.cb} {} 126.73843 0.65148 1.23374 ++ {0.0} {i.n} 0.0 -0.2443 1 {} 0 0 0 15 {45.H} 7.90423 0.03564 0.07345 ++ {0.0} {i.h} {45.CA} 57.15345 1.06286 1.64483 ++ {0.0} {i.ca} {45.N} 126.48850 0.48636 1.45524 ++ {0.0} {i.n} 0.0 0.8732 1 {} 0 0 0 16 {45.H} 7.90375 0.03512 0.07191 ++ {0.0} {i.h} {45.CB} 30.20609 1.07352 1.89584 ++ {0.0} {i.cb} {45.N} 126.48730 0.47704 1.33697 ++ {0.0} {i.n} 0.0 -0.8666 1 {} 0 0 0 17 {} 7.95855 0.01858 0.00720 ++ {0.0} {} {} 37.20305 0.85054 0.32345 ++ {0.0} {} {} 124.89817 0.65455 0.24892 ++ {0.0} {} 0.0 -0.0354 1 {} 0 0 0 18 {} 7.79585 0.02082 0.00488 ++ {0.0} {} {} 54.97228 0.88436 0.15255 ++ {0.0} {} {} 124.62726 0.67866 0.11707 ++ {0.0} {} 0.0 -0.0314 1 {} 0 0 0 19 {} 7.98464 0.00870 0.00021 ++ {0.0} {} {} 43.59216 0.84684 0.02049 ++ {0.0} {} {} 123.48684 0.68108 0.01648 ++ {0.0} {} 0.0 -0.0291 1 {} 0 0 0 20 {5.H} 8.37778 0.04040 0.04331 ++ {0.0} {i.h} {5.CA} 52.25399 0.77157 0.84012 ++ {0.0} {i.ca} {5.N} 123.13355 0.70045 0.76268 ++ {0.0} {i.n} 0.0 0.0630 1 {} 0 0 0 21 {} 8.29056 0.03246 0.05331 ++ {0.0} {i.h} {} 60.49030 0.74973 1.27612 ++ {0.0} {i.ca} {} 122.62227 0.46885 0.72963 ++ {0.0} {i.n} 0.0 0.1294 1 {} 0 0 0 22 {} 7.28464 0.01741 0.00266 ++ {0.0} {} {} 39.35035 0.65318 0.09616 ++ {0.0} {} {} 122.73490 0.75442 0.11297 ++ {0.0} {} 0.0 0.0310 1 {} 0 0 0 23 {} 8.29167 0.03455 0.04852 ++ {0.0} {i.h} {} 38.13074 1.01083 1.40870 ++ {0.0} {i.cb} {} 122.61829 0.47357 0.66695 ++ {0.0} {i.n} 0.0 -0.0970 1 {} 0 0 0 24 {28.H} 8.38676 0.02995 0.03731 ++ {0.0} {i.h} {27.CB} 68.20541 0.92209 1.18655 ++ {0.0} {i-1.cb} {28.N} 122.38743 0.69548 0.91788 ++ {0.0} {i.n} 0.0 -0.0829 1 {} 0 0 0 25 {28.H} 8.38947 0.01899 0.02292 ++ {0.0} {i.h} {27.CA} 66.61945 0.97477 1.16304 ++ {0.0} {i-1.ca} {28.N} 122.39748 0.70708 0.87221 ++ {0.0} {i.n} 0.0 0.0743 1 {} 0 0 0 26 {28.H} 8.38637 0.03308 0.06445 ++ {0.0} {i.h} {} 57.75788 0.77494 1.80130 ++ {0.0} {i.ca} {28.N} 122.39570 0.66586 1.27829 ++ {0.0} {i.n} 0.0 0.3275 1 {} 0 0 0 27 {28.H} 8.38685 0.03004 0.05354 ++ {0.0} {i.h} {28.CB} 41.11913 0.91940 1.68130 ++ {0.0} {i.cb} {28.N} 122.40446 0.75681 1.36150 ++ {0.0} {i.n} 0.0 -0.2249 1 {} 0 0 0 28 {} 9.00531 0.01319 0.00145 ++ {0.0} {} {} 53.53367 0.62195 0.06826 ++ {0.0} {} {} 122.02214 0.66532 0.07302 ++ {0.0} {} 0.0 0.0304 1 {} 0 0 0 29 {} 9.09452 0.01345 0.00286 ++ {0.0} {} {} 35.13681 0.81517 0.17336 ++ {0.0} {} {} 121.92374 0.66054 0.14047 ++ {0.0} {} 0.0 -0.0321 1 {} 0 0 0 30 {} 8.21781 0.03717 0.04436 ++ {0.0} {i.h} {} 31.71812 0.99640 1.21203 ++ {0.0} {i,i-1.cb} {} 121.95251 0.69722 0.86413 ++ {0.0} {i.n} 0.0 -0.0724 -1 {} 0 0 0 31 {34.H} 8.28443 0.03251 0.06296 ++ {0.0} {i.h} {34.CA} 59.03393 0.76894 1.81453 ++ {0.0} {i.ca} {34.N} 121.83444 0.46396 1.09866 ++ {0.0} {i.n} 0.0 0.3820 1 {} 0 0 0 32 {} 8.46576 0.02630 0.03757 ++ {0.0} {} {} 56.54760 0.92083 1.16015 ++ {0.0} {} {} 121.66227 0.94346 1.11504 ++ {0.0} {} 0.0 0.0756 -1 {} 0 0 0 33 {} 8.43894 0.03682 0.05260 ++ {0.0} {} {} 52.09009 1.09743 1.62647 ++ {0.0} {} {} 121.56884 0.77817 1.24876 ++ {0.0} {} 0.0 0.1056 -1 {} 0 0 0 34 {34.H} 8.28337 0.03656 0.06597 ++ {0.0} {i.h} {33.CA} 56.58202 1.10055 1.76107 ++ {0.0} {i-1.ca} {34.N} 121.78174 0.81990 1.40550 ++ {0.0} {i.n} 0.0 0.1485 1 {} 0 0 0 35 {33.H} 8.25308 0.04438 0.05512 ++ {0.0} {i.h} {33.CA} 52.96672 0.70551 0.96254 ++ {0.0} {i.ca} {33.N} 121.59855 0.58493 0.80253 ++ {0.0} {i.n} 0.0 0.0903 1 {} 0 0 0 36 {33.H} 8.25217 0.02898 0.03600 ++ {0.0} {i.h} {32.CB} 30.73601 0.97971 1.35952 ++ {0.0} {i-1.cb} {33.N} 121.59180 0.58504 0.81405 ++ {0.0} {i.n} 0.0 -0.0918 1 {} 0 0 0 37 {34.H} 8.28406 0.03401 0.04131 ++ {0.0} {i.h} {33.CB} 36.32803 0.64952 0.90108 ++ {0.0} {i-1.cb} {34.N} 121.78298 0.55720 0.77301 ++ {0.0} {i.n} 0.0 -0.0937 1 {} 0 0 0 38 {34.H} 8.28455 0.03216 0.05743 ++ {0.0} {i.h} {34.CB} 29.28490 0.78721 1.73674 ++ {0.0} {i.cb} {34.N} 121.84112 0.48831 1.32652 ++ {0.0} {i.n} 0.0 -0.2438 1 {} 0 0 0 39 {13.H} 8.19803 0.03001 0.05899 ++ {0.0} {i.h} {13.CA} 60.24536 0.75084 1.75461 ++ {0.0} {i.ca} {13.N} 121.15954 0.47812 0.78790 ++ {0.0} {i.n} 0.0 0.1631 1 {} 0 0 0 40 {32.H} 8.36340 0.03788 0.09149 ++ {0.0} {i.h} {32.CA} 56.45599 0.87110 1.92300 ++ {0.0} {i.ca} {32.N} 121.29000 0.82160 1.55300 ++ {0.0} {i.n} 0.0 0.4714 1 {} 0 0 0 41 {} 7.85219 0.01710 0.00197 ++ {0.0} {} {} 56.14896 1.09554 0.11233 ++ {0.0} {} {} 121.46178 0.04647 0.00471 ++ {0.0} {} 0.0 -0.0302 -1 {} 0 0 0 42 {13.H} 8.19765 0.02560 0.03872 ++ {0.0} {i.h} {13.CB} 36.95219 0.70324 1.07613 ++ {0.0} {i.cb} {13.N} 121.18066 0.48094 0.73597 ++ {0.0} {i.n} 0.0 -0.1222 1 {} 0 0 0 43 {} 7.71647 0.02563 0.00190 ++ {0.0} {} {} 31.13131 0.90793 0.04269 ++ {0.0} {} {} 121.18123 0.49187 0.02312 ++ {0.0} {} 0.0 0.0294 1 {} 0 0 0 44 {32.H} 8.36196 0.03628 0.07401 ++ {0.0} {i.h} {32.CB} 30.74913 0.95839 1.36913 ++ {0.0} {i.cb} {32.N} 121.36215 1.06381 1.53806 ++ {0.0} {i.n} 0.0 -0.3266 1 {} 0 0 0 45 {13.H} 8.19600 0.03219 0.03263 ++ {0.0} {i.h} {12.CB} 28.07226 0.94218 0.95464 ++ {0.0} {i-1.cb} {13.N} 121.15567 0.47093 0.47716 ++ {0.0} {i.n} 0.0 -0.0582 1 {} 0 0 0 46 {} 8.52083 0.02787 0.02034 ++ {0.0} {} {} 62.98703 0.71264 0.43828 ++ {0.0} {} {} 120.89857 0.56854 0.34966 ++ {0.0} {} 0.0 0.0415 -1 {} 0 0 0 47 {26.H} 7.79089 0.04181 0.07272 ++ {0.0} {i.h} {26.CA} 59.85347 0.69574 1.52037 ++ {0.0} {i.ca} {26.N} 120.84064 0.49225 1.04184 ++ {0.0} {i.n} 0.0 0.2360 1 {} 0 0 0 48 {13.H} 8.18960 0.02292 0.02779 ++ {0.0} {i.h} {12.CA} 58.66031 0.93277 1.29662 ++ {0.0} {i-1.ca} {13.N} 121.16936 0.61037 0.77411 ++ {0.0} {i.n} 0.0 0.0785 1 {} 0 0 0 49 {} 8.52213 0.03312 0.03495 ++ {0.0} {} {} 55.94866 0.65221 0.72000 ++ {0.0} {} {} 120.91151 0.68731 0.75875 ++ {0.0} {} 0.0 0.0641 -1 {} 0 0 0 50 {} 8.52587 0.03277 0.02878 ++ {0.0} {} {} 30.97086 0.77078 0.65577 ++ {0.0} {} {} 120.89847 0.59461 0.50589 ++ {0.0} {} 0.0 -0.0500 -1 {} 0 0 0 51 {} 8.61138 0.01976 0.00130 ++ {0.0} {} {} 29.55225 0.77074 0.04647 ++ {0.0} {} {} 120.89809 0.60093 0.03623 ++ {0.0} {} 0.0 -0.0296 -1 {} 0 0 0 52 {26.H} 7.79217 0.04049 0.06482 ++ {0.0} {i.h} {26.CB} 28.84267 0.75571 1.55096 ++ {0.0} {i.cb} {26.N} 120.83336 0.48452 0.84027 ++ {0.0} {i.n} 0.0 -0.1697 1 {} 0 0 0 53 {30.H} 8.39590 0.03469 0.06746 ++ {0.0} {i.h} {29.CA} 60.14629 0.94754 1.84499 ++ {0.0} {i-1.ca} {30.N} 120.48704 0.49205 1.18968 ++ {0.0} {i.n} 0.0 0.4731 1 {} 0 0 0 54 {} 8.47214 0.03744 0.07418 ++ {0.0} {i.h} {} 59.19186 0.89902 1.77503 ++ {0.0} {i.ca} {} 120.70763 0.49963 1.30126 ++ {0.0} {i.n} 0.0 0.3529 1 {} 0 0 0 55 {35.H} 8.24270 0.03535 0.06995 ++ {0.0} {i.h} {35.CA} 58.13062 1.14496 1.75228 ++ {0.0} {i.ca} {35.N} 120.43146 0.45239 0.91189 ++ {0.0} {i.n} 0.0 0.3023 1 {} 0 0 0 56 {} 7.85895 0.03720 0.06891 ++ {0.0} {i.h} {} 56.15368 1.10594 1.78533 ++ {0.0} {i.ca} {} 120.60793 0.66873 1.33339 ++ {0.0} {i.n} 0.0 0.4997 1 {} 0 0 0 57 {21.H} 8.13614 0.03830 0.03788 ++ {0.0} {i.h} {} 39.00576 0.53337 1.14693 ++ {0.0} {i-1.ca} {21.N} 121.55524 0.57202 0.55723 ++ {0.0} {i.n} 0.0 0.0560 -1 {} 0 0 0 58 {} 8.02868 0.00907 0.00029 ++ {0.0} {} {} 47.11852 0.87201 0.02802 ++ {0.0} {} {} 120.63545 0.52713 0.01694 ++ {0.0} {} 0.0 -0.0292 -1 {} 0 0 0 59 {} 8.82291 0.01889 0.00346 ++ {0.0} {} {} 43.56213 0.80219 0.10259 ++ {0.0} {} {} 120.71207 0.53368 0.06825 ++ {0.0} {} 0.0 0.0307 1 {} 0 0 0 60 {} 8.47932 0.02534 0.02219 ++ {0.0} {i.h} {} 38.26096 0.74534 0.60906 ++ {0.0} {i-1.cb} {} 120.67323 0.55574 0.45412 ++ {0.0} {i.n} 0.0 -0.0485 1 {} 0 0 0 61 {30.H} 8.39304 0.02737 0.03468 ++ {0.0} {i.h} {29.CB} 35.41441 0.68435 0.94784 ++ {0.0} {i-1.cb} {30.N} 120.48289 0.54701 0.75763 ++ {0.0} {i.n} 0.0 -0.0934 1 {} 0 0 0 62 {} 7.86275 0.04391 0.11629 ++ {0.0} {i.h} {} 30.41295 1.03210 1.47443 ++ {0.0} {i.cb} {} 120.61094 0.65023 1.26928 ++ {0.0} {i.n} 0.0 -0.3628 1 {} 0 0 0 63 {30.H} 8.39162 0.03776 0.07132 ++ {0.0} {i.h} {30.CB} 29.76368 0.66454 2.08855 ++ {0.0} {i.cb} {30.N} 120.53218 0.80183 1.80688 ++ {0.0} {i.n} 0.0 -0.2179 1 {} 0 0 0 64 {} 7.82790 0.03587 0.07723 ++ {0.0} {} {} 29.67468 1.07333 1.53333 ++ {0.0} {} {} 120.41516 0.45002 0.87302 ++ {0.0} {} 0.0 -0.2824 -1 {} 0 0 0 65 {} 8.47330 0.03680 0.07234 ++ {0.0} {i.h} {} 29.02753 0.79935 1.69343 ++ {0.0} {i.cb} {} 120.70731 0.76731 1.54924 ++ {0.0} {i.n} 0.0 -0.2508 1 {} 0 0 0 66 {21.H} 8.14973 0.03682 0.05260 ++ {0.0} {i.h} {} 33.96527 1.08299 1.35660 ++ {0.0} {i-1.cb} {21.N} 120.61833 0.83060 0.95364 ++ {0.0} {i.n} 0.0 -0.0677 -1 {} 0 0 0 67 {35.H} 8.24188 0.03727 0.08472 ++ {0.0} {i.h} {35.CB} 28.66698 1.17493 1.82954 ++ {0.0} {i.cb} {35.N} 120.42307 0.46043 0.88981 ++ {0.0} {i.n} 0.0 -0.2512 1 {} 0 0 0 68 {} 7.83715 0.01752 0.00506 ++ {0.0} {} {} 60.24092 0.33401 0.09710 ++ {0.0} {} {} 120.32023 0.10192 0.02963 ++ {0.0} {} 0.0 -0.0336 -1 {} 0 0 0 69 {} 8.09572 0.03456 0.07341 ++ {0.0} {i.h} {} 59.08953 1.25146 1.78780 ++ {0.0} {i.ca} {} 120.17903 0.60339 1.41706 ++ {0.0} {i.n} 0.0 0.8804 1 {} 0 0 0 70 {15.H} 8.51514 0.03499 0.09360 ++ {0.0} {i.h} {} 58.69416 1.04946 1.81210 ++ {0.0} {i.ca} {15.N} 120.08712 0.49145 1.31192 ++ {0.0} {i.n} 0.0 0.5360 1 {} 0 0 0 71 {} 8.02493 0.02752 0.02077 ++ {0.0} {} {} 58.67971 0.95969 0.64353 ++ {0.0} {} {} 120.34824 0.10536 0.07065 ++ {0.0} {} 0.0 -0.0432 -1 {} 0 0 0 72 {} 7.82510 0.03253 0.05924 ++ {0.0} {} {} 58.82669 0.88320 2.06621 ++ {0.0} {} {} 120.38623 0.45577 1.14268 ++ {0.0} {} 0.0 0.3168 -1 {} 0 0 0 73 {} 8.09070 0.03489 0.07330 ++ {0.0} {i.h} {} 29.66081 0.98273 2.05728 ++ {0.0} {i.cb} {} 120.16582 0.59144 1.41571 ++ {0.0} {i.n} 0.0 -0.6535 1 {} 0 0 0 74 {15.H} 8.51569 0.03399 0.06774 ++ {0.0} {i.h} {15.CB} 28.28758 0.81880 1.84125 ++ {0.0} {i.cb} {15.N} 120.09886 0.49632 1.18140 ++ {0.0} {i.n} 0.0 -0.2804 1 {} 0 0 0 75 {} 8.30007 0.03703 0.06939 ++ {0.0} {i.h} {} 57.97923 1.09178 1.76352 ++ {0.0} {i-1.ca} {} 119.89529 0.66672 1.26943 ++ {0.0} {i.n} 0.0 0.2791 1 {} 0 0 0 76 {} 7.76634 0.01190 0.00362 ++ {0.0} {} {} 49.47678 0.99502 0.30174 ++ {0.0} {} {} 119.96886 0.07510 0.02283 ++ {0.0} {} 0.0 -0.0339 -1 {} 0 0 0 77 {} 8.30110 0.03774 0.06353 ++ {0.0} {i.h} {} 30.16600 0.78670 1.12400 ++ {0.0} {i.cb} {} 119.90000 0.69260 1.30700 ++ {0.0} {i.n} 0.0 -0.1979 1 {} 0 0 0 78 {} 8.30083 0.02913 0.04091 ++ {0.0} {i.h} {} 28.55686 1.02715 1.45799 ++ {0.0} {i-1.cb} {} 119.96243 0.56921 0.75498 ++ {0.0} {i.n} 0.0 -0.0852 1 {} 0 0 0 79 {} 8.42319 0.02910 0.04664 ++ {0.0} {i.h} {} 64.76283 0.74429 1.09741 ++ {0.0} {i-1.ca} {} 119.39263 0.51265 0.75587 ++ {0.0} {i.n} 0.0 0.1093 1 {} 0 0 0 80 {} 8.48372 0.02621 0.02708 ++ {0.0} {i.h} {} 63.50365 0.74654 0.78549 ++ {0.0} {i-1.ca} {} 119.51996 0.70520 0.74126 ++ {0.0} {i.n} 0.0 0.0606 1 {} 0 0 0 81 {} 7.83168 0.03448 0.06523 ++ {0.0} {} {} 60.06256 0.77250 1.69487 ++ {0.0} {} {} 119.49087 0.64471 1.26701 ++ {0.0} {} 0.0 0.3197 -1 {} 0 0 0 82 {41.H} 8.35180 0.03609 0.09769 ++ {0.0} {i.h} {40.CA} 58.43000 0.72230 1.81100 ++ {0.0} {i-1.ca} {41.N} 119.45000 0.55240 1.32300 ++ {0.0} {i.n} 0.0 0.4805 1 {} 0 0 0 83 {12.H} 8.02053 0.03141 0.11968 ++ {0.0} {i.h} {12.CA} 58.68152 0.97891 1.98249 ++ {0.0} {i.ca} {12.N} 119.40276 0.48890 1.23319 ++ {0.0} {i.n} 0.0 0.6269 1 {} 0 0 0 84 {} 7.89135 0.02719 0.02743 ++ {0.0} {} {} 55.76022 0.77319 0.78802 ++ {0.0} {} {} 119.64510 0.06637 0.06765 ++ {0.0} {} 0.0 -0.0585 -1 {} 0 0 0 85 {} 8.48057 0.03471 0.06327 ++ {0.0} {i.h} {} 56.55795 0.85817 1.72916 ++ {0.0} {i.ca} {} 119.51189 0.70938 1.23499 ++ {0.0} {i.n} 0.0 0.2028 1 {} 0 0 0 86 {} 8.48076 0.02638 0.01394 ++ {0.0} {i.h} {} 31.95786 0.63997 0.26302 ++ {0.0} {i-1.cb} {} 119.46116 0.56310 0.23143 ++ {0.0} {i.n} 0.0 -0.0361 1 {} 0 0 0 87 {} 8.42050 0.02897 0.03380 ++ {0.0} {i.h} {} 31.95423 0.68079 0.80828 ++ {0.0} {i-1.cb} {} 119.38200 0.47163 0.55996 ++ {0.0} {i.n} 0.0 -0.0706 1 {} 0 0 0 88 {} 8.48106 0.03699 0.07806 ++ {0.0} {i.h} {} 29.70616 0.98503 1.79399 ++ {0.0} {i.cb} {} 119.50302 0.72764 1.32451 ++ {0.0} {i.n} 0.0 -0.1869 1 {} 0 0 0 89 {41.H} 8.35170 0.03288 0.08368 ++ {0.0} {i.h} {40.CB} 28.43500 0.80950 1.84100 ++ {0.0} {i-1.cb} {41.N} 119.44000 0.55090 1.26100 ++ {0.0} {i.n} 0.0 -0.3062 1 {} 0 0 0 90 {} 8.42174 0.02986 0.09564 ++ {0.0} {i.h} {} 29.28779 1.03242 1.85478 ++ {0.0} {i.cb} {} 119.37734 0.52562 1.29886 ++ {0.0} {i.n} 0.0 -0.2827 1 {} 0 0 0 91 {12.H} 8.02051 0.03696 0.12170 ++ {0.0} {i.h} {11.CB} 27.97464 0.79268 2.00081 ++ {0.0} {i-1.cb} {12.N} 119.39112 0.50016 1.25019 ++ {0.0} {i.n} 0.0 -0.4263 1 {} 0 0 0 92 {} 8.41918 0.04476 0.08840 ++ {0.0} {i.h} {} 58.69832 1.04372 1.80395 ++ {0.0} {i.ca} {} 119.36811 0.87367 1.72786 ++ {0.0} {i.n} 0.0 0.4131 1 {} 0 0 0 93 {36.H} 7.97847 0.02944 0.07014 ++ {0.0} {i.h} {36.CA} 58.01957 0.37132 1.92176 ++ {0.0} {i.ca} {36.N} 119.06634 0.61019 1.37012 ++ {0.0} {i.n} 0.0 0.4872 1 {} 0 0 0 94 {9.H} 7.81586 0.04301 0.08286 ++ {0.0} {i.h} {9.CA} 57.44019 1.54895 2.21278 ++ {0.0} {i.ca} {9.N} 119.15233 0.70744 1.37769 ++ {0.0} {i.n} 0.0 0.5708 1 {} 0 0 0 95 {20.H} 7.97404 0.03589 0.07408 ++ {0.0} {i.h} {20.CA} 56.75409 0.39116 2.03653 ++ {0.0} {i.ca} {20.N} 119.16525 0.65413 1.30712 ++ {0.0} {i.n} 0.0 0.4996 1 {} 0 0 0 96 {18.H} 7.79921 0.02717 0.04065 ++ {0.0} {i.h} {17.CA} 55.35088 0.73674 1.28812 ++ {0.0} {i-1.ca} {18.N} 119.06039 0.53069 0.93105 ++ {0.0} {i.n} 0.0 0.1420 1 {} 0 0 0 97 {18.H} 7.79844 0.01163 0.03684 ++ {0.0} {i.h} {17.CB} 35.63843 0.97999 1.58302 ++ {0.0} {i-1.cb} {18.N} 119.05944 0.55344 0.97252 ++ {0.0} {i.n} 0.0 -0.1321 1 {} 0 0 0 98 {20.H} 7.97401 0.03655 0.07039 ++ {0.0} {i.h} {20.CB} 29.94476 0.83056 1.97453 ++ {0.0} {i.cb} {20.N} 119.15863 0.62333 1.22352 ++ {0.0} {i.n} 0.0 -0.3476 1 {} 0 0 0 99 {18.H} 7.79683 0.03758 0.06803 ++ {0.0} {i.h} {18.CB} 29.40928 1.73330 2.47614 ++ {0.0} {i.cb} {18.N} 119.09861 0.58554 1.34101 ++ {0.0} {i.n} 0.0 -0.3815 1 {} 0 0 0 100 {36.H} 7.97966 0.03682 0.05260 ++ {0.0} {i.h} {36.CB} 28.23671 0.81603 1.88492 ++ {0.0} {i.cb} {36.N} 119.00880 0.63492 1.33518 ++ {0.0} {i.n} 0.0 -0.3247 1 {} 0 0 0 101 {} 9.01660 0.04061 0.06235 ++ {0.0} {i.h} {} 58.94567 1.03124 1.47319 ++ {0.0} {i-1.ca} {} 118.81525 0.66035 1.11317 ++ {0.0} {i.n} 0.0 0.1390 1 {} 0 0 0 102 {16.H} 7.88146 0.03207 0.06866 ++ {0.0} {i.h} {16.CA} 58.53300 0.75996 1.83089 ++ {0.0} {i.ca} {16.N} 118.78634 0.63646 1.31204 ++ {0.0} {i.n} 0.0 0.6879 1 {} 0 0 0 103 {11.H} 8.40508 0.03662 0.04516 ++ {0.0} {i.h} {} 36.76790 0.73415 0.93077 ++ {0.0} {i-1.cb} {11.N} 118.83746 0.57100 0.72393 ++ {0.0} {i.n} 0.0 -0.0784 1 {} 0 0 0 104 {} 9.01026 0.04186 0.06664 ++ {0.0} {i.h} {} 28.62131 1.00274 1.58281 ++ {0.0} {i.cb} {} 118.82411 0.62199 1.07362 ++ {0.0} {i.n} 0.0 -0.1315 1 {} 0 0 0 105 {11.H} 8.40632 0.03295 0.06267 ++ {0.0} {i.h} {11.CB} 27.80049 0.75656 1.68789 ++ {0.0} {i.cb} {11.N} 118.84882 0.53802 1.14862 ++ {0.0} {i.n} 0.0 -0.2549 1 {} 0 0 0 106 {16.H} 7.88089 0.03099 0.05895 ++ {0.0} {i.h} {16.CB} 27.57550 1.12312 1.92463 ++ {0.0} {i.cb} {16.N} 118.79979 0.66653 1.30989 ++ {0.0} {i.n} 0.0 -0.4364 1 {} 0 0 0 107 {} 7.89160 0.03220 0.00329 ++ {0.0} {} {} 35.62199 0.93991 0.10175 ++ {0.0} {} {} 118.21148 0.05592 0.00605 ++ {0.0} {} 0.0 0.0304 1 {} 0 0 0 108 {} 8.07270 0.03118 0.05672 ++ {0.0} {i.h} {} 61.92528 1.14400 1.63500 ++ {0.0} {i-1.ca} {} 117.17356 0.46230 1.01100 ++ {0.0} {i.n} 0.0 0.3255 -1 {} 0 0 0 109 {} 8.07302 0.03338 0.05334 ++ {0.0} {i.h} {} 29.56868 0.82165 1.69406 ++ {0.0} {i-1.cb} {} 117.58069 0.44714 0.75294 ++ {0.0} {i.n} 0.0 -0.1816 1 {} 0 0 0 110 {27.H} 8.26005 0.03990 0.05668 ++ {0.0} {i.h} {27.CB} 68.11830 1.05687 1.52761 ++ {0.0} {i.cb} {27.N} 117.28281 0.53054 0.94156 ++ {0.0} {i.n} 0.0 -0.1536 1 {} 0 0 0 111 {27.H} 8.26042 0.03290 0.06072 ++ {0.0} {i.h} {27.CA} 66.59314 0.83432 1.37259 ++ {0.0} {i.ca} {27.N} 117.29261 0.62765 1.24797 ++ {0.0} {i.n} 0.0 0.2012 1 {} 0 0 0 112 {27.H} 8.25992 0.03150 0.03162 ++ {0.0} {i.h} {26.CA} 59.94774 0.64564 0.64801 ++ {0.0} {i-1.ca} {27.N} 117.32071 0.65025 0.65264 ++ {0.0} {i.n} 0.0 0.0576 1 {} 0 0 0 113 {17.H} 7.88761 0.02664 0.03846 ++ {0.0} {i.h} {16.CA} 58.47505 0.71676 1.06439 ++ {0.0} {i-1.ca} {17.N} 117.30357 0.70376 1.10109 ++ {0.0} {i.n} 0.0 0.1115 1 {} 0 0 0 114 {33.H} 8.06942 0.03202 0.06813 ++ {0.0} {i.h} {33.CA} 56.67067 0.97183 1.69361 ++ {0.0} {i.ca} {33.N} 117.34778 0.63611 1.29038 ++ {0.0} {i.n} 0.0 0.5111 1 {} 0 0 0 115 {17.H} 7.88682 0.03356 0.06456 ++ {0.0} {i.h} {17.CA} 55.43573 0.66319 1.64145 ++ {0.0} {i.ca} {17.N} 117.34748 0.63493 1.27533 ++ {0.0} {i.n} 0.0 0.4403 1 {} 0 0 0 116 {43.H} 7.56855 0.01074 0.01447 ++ {0.0} {i.h} {42.CA} 56.38581 0.85459 0.32362 ++ {0.0} {i-1.ca} {43.N} 117.39635 0.54312 0.20567 ++ {0.0} {i.n} 0.0 0.0354 1 {} 0 0 0 117 {43.H} 7.56579 0.03676 0.06966 ++ {0.0} {i.h} {43.CA} 54.78887 0.69437 1.75195 ++ {0.0} {i.ca} {43.N} 117.33855 0.65342 1.31861 ++ {0.0} {i.n} 0.0 0.4769 1 {} 0 0 0 118 {33.H} 8.06940 0.03227 0.06285 ++ {0.0} {i.h} {33.CB} 36.30395 0.73871 1.84495 ++ {0.0} {i.cb} {33.N} 117.34628 0.64786 1.29158 ++ {0.0} {i.n} 0.0 -0.4057 1 {} 0 0 0 119 {17.H} 7.88714 0.03285 0.06188 ++ {0.0} {i.h} {17.CB} 35.63773 0.96455 1.87398 ++ {0.0} {i.cb} {17.N} 117.35265 0.64122 1.29153 ++ {0.0} {i.n} 0.0 -0.4628 1 {} 0 0 0 120 {27.H} 8.25706 0.01405 0.00762 ++ {0.0} {i.h} {26.CB} 28.99834 0.77737 0.42171 ++ {0.0} {i-1.cb} {27.N} 117.31966 0.67706 0.36729 ++ {0.0} {i.n} 0.0 -0.0394 1 {} 0 0 0 121 {43.H} 7.56558 0.03682 0.06471 ++ {0.0} {i.h} {42.CB} 30.09078 0.73749 1.89104 ++ {0.0} {i-1.cb} {43.N} 117.33328 0.64389 1.24019 ++ {0.0} {i.n} 0.0 -0.3172 1 {} 0 0 0 122 {17.H} 7.88892 0.02061 0.02372 ++ {0.0} {i.h} {16.CB} 27.43648 0.74482 0.92104 ++ {0.0} {i-1.cb} {17.N} 117.37707 0.71018 0.89194 ++ {0.0} {i.n} 0.0 -0.0752 1 {} 0 0 0 123 {} 7.70918 0.01458 0.00116 ++ {0.0} {} {} 63.99690 0.71823 0.05736 ++ {0.0} {} {} 114.84026 0.62324 0.04977 ++ {0.0} {} 0.0 0.0299 1 {} 0 0 0 124 {} 6.80824 0.01013 0.00067 ++ {0.0} {} {} 63.14134 0.88394 0.05869 ++ {0.0} {} {} 114.74796 0.58796 0.03904 ++ {0.0} {} 0.0 -0.0297 1 {} 0 0 0 125 {42.H} 7.44551 0.03113 0.03730 ++ {0.0} {i.h} {} 58.12550 1.05832 1.70953 ++ {0.0} {i-1.ca} {42.N} 114.59848 0.49654 0.63993 ++ {0.0} {i.n} 0.0 0.0807 1 {} 0 0 0 126 {42.H} 7.44476 0.02940 0.05582 ++ {0.0} {i.h} {42.CA} 56.33327 0.68692 1.48937 ++ {0.0} {i.ca} {42.N} 114.62076 0.45504 0.84121 ++ {0.0} {i.n} 0.0 0.2424 1 {} 0 0 0 127 {} 6.73180 0.01365 0.00059 ++ {0.0} {} {} 44.55980 0.91771 0.03985 ++ {0.0} {} {} 114.38019 0.56925 0.02472 ++ {0.0} {} 0.0 -0.0293 1 {} 0 0 0 128 {} 8.09317 0.01552 0.00457 ++ {0.0} {} {} 41.51815 0.70269 0.21055 ++ {0.0} {} {} 114.52725 0.59229 0.17747 ++ {0.0} {} 0.0 -0.0338 1 {} 0 0 0 129 {42.H} 7.44499 0.03231 0.05275 ++ {0.0} {i.h} {41.CB} 29.48425 1.03157 1.47367 ++ {0.0} {i-1.cb} {42.N} 114.61980 0.47644 0.91245 ++ {0.0} {i.n} 0.0 -0.2135 1 {} 0 0 0 130 {} 6.74667 0.01357 0.00088 ++ {0.0} {} {} 31.59668 0.83835 0.05429 ++ {0.0} {} {} 114.08129 0.98601 0.07002 ++ {0.0} {} 0.0 -0.0297 1 {} 0 0 0 131 {} 6.97113 0.01845 0.00132 ++ {0.0} {} {} 54.73695 0.78043 0.04294 ++ {0.0} {} {} 112.52657 0.49670 0.02733 ++ {0.0} {} 0.0 -0.0295 1 {} 0 0 0 132 {} 8.73552 0.00808 0.00611 ++ {0.0} {i.h} {} 44.64338 0.96385 0.32767 ++ {0.0} {i.ca} {} 111.85118 0.55523 0.18876 ++ {0.0} {i.n} 0.0 0.0346 1 {} 0 0 0 133 {} 7.20568 0.01436 0.00081 ++ {0.0} {} {} 41.13222 0.89223 0.05011 ++ {0.0} {} {} 111.97536 0.66793 0.03751 ++ {0.0} {} 0.0 0.0295 1 {} 0 0 0 134 {} 6.82777 0.03947 0.05439 ++ {0.0} {i.h} {} 34.02163 0.77920 1.04969 ++ {0.0} {i-1.ca} {} 111.53738 0.93138 1.18036 ++ {0.0} {i.n} 0.0 0.0879 1 {} 0 0 0 135 {} 6.86803 0.01400 0.03627 ++ {0.0} {i.h} {} 33.62059 0.97357 1.16219 ++ {0.0} {i.ca} {} 111.72164 0.62605 0.74587 ++ {0.0} {i.n} 0.0 0.0710 1 {} 0 0 0 136 {} 6.87688 0.02537 0.01997 ++ {0.0} {i.h} {} 28.93045 0.81319 0.43677 ++ {0.0} {i-1.cb} {} 111.61900 0.65725 0.35301 ++ {0.0} {i.n} 0.0 -0.0392 1 {} 0 0 0 137 {} 6.82613 0.02207 0.01272 ++ {0.0} {i.h} {} 28.41418 0.84802 0.33639 ++ {0.0} {i.cb} {} 111.58327 0.92819 0.36138 ++ {0.0} {i.n} 0.0 -0.0358 1 {} 0 0 0 138 {} 7.25647 0.00838 0.00015 ++ {0.0} {} {} 57.11748 0.82414 0.01477 ++ {0.0} {} {} 111.26139 0.66255 0.01187 ++ {0.0} {} 0.0 -0.0290 1 {} 0 0 0 139 {} 7.55885 0.02632 0.01246 ++ {0.0} {i.h} {} 28.02372 0.78009 0.35140 ++ {0.0} {i.cb} {} 111.11704 0.52826 0.23796 ++ {0.0} {i.n} 0.0 -0.0371 1 {} 0 0 0 140 {} 6.22786 0.02977 0.00714 ++ {0.0} {} {} 27.13156 0.86978 0.19987 ++ {0.0} {} {} 109.42983 0.76322 0.17484 ++ {0.0} {} 0.0 -0.0324 1 {} 0 0 0 141 {} 8.22913 0.02029 0.00169 ++ {0.0} {} {} 43.18169 0.84749 0.05123 ++ {0.0} {} {} 109.08671 0.61967 0.03746 ++ {0.0} {} 0.0 0.0296 1 {} 0 0 0 142 {} 6.92866 0.00944 0.00149 ++ {0.0} {} {} 47.15268 0.88954 0.14016 ++ {0.0} {} {} 108.72292 0.87811 0.14664 ++ {0.0} {} 0.0 -0.0312 1 {} 0 0 0 143 {} 6.97034 0.01591 0.00005 ++ {0.0} {} {} 34.13648 1.00158 0.00336 ++ {0.0} {} {} 108.63966 0.57622 0.00193 ++ {0.0} {} 0.0 0.0288 1 {} 0 0 0 144 {} 8.40534 0.01411 0.00068 ++ {0.0} {} {} 46.71776 0.83351 0.03998 ++ {0.0} {} {} 107.93597 0.55460 0.02660 ++ {0.0} {} 0.0 -0.0294 1 {} 0 0 0 145 {} 8.04359 0.02193 0.01152 ++ {0.0} {} {} 42.71500 0.53362 0.50464 ++ {0.0} {} {} 107.93124 0.54411 0.23213 ++ {0.0} {} 0.0 0.0365 1 {} 0 0 0 146 {} 8.08977 0.01015 0.00011 ++ {0.0} {} {} 35.70962 1.51565 0.02460 ++ {0.0} {} {} 107.92416 0.57066 0.00591 ++ {0.0} {} 0.0 0.0289 1 {} 0 0 0 147 {} 8.01046 0.09995 0.14278 ++ {0.0} {i.h} {} 55.71157 0.91990 1.51249 ++ {0.0} {i-1.ca} {} 126.75601 0.61431 1.34743 ++ {0.0} {i.n} 0.0 0.2532 0 {} 0 0 0 148 {45.H} 7.90423 0.03564 0.07429 ++ {0.0} {i.h} {44.CA} 56.20967 1.06286 1.64483 ++ {0.0} {i-1.ca} {45.N} 126.48550 0.48636 1.49366 ++ {0.0} {i.n} 0.0 0.8732 0 {} 0 0 0 149 {33.H} 8.25096 0.03656 0.07235 ++ {0.0} {i.h} {} 55.89582 1.10055 1.87328 ++ {0.0} {i-1.ca} {33.N} 121.63717 0.81990 1.64166 ++ {0.0} {i.n} 0.0 0.1485 0 {} 0 0 0 150 {} 8.47214 0.03744 0.07839 ++ {0.0} {i.h} {} 60.27047 0.89902 1.80117 ++ {0.0} {i-1.ca} {} 120.71063 0.49963 1.35274 ++ {0.0} {i.n} 0.0 0.3529 0 {} 0 0 0 151 {30.H} 8.39229 0.03469 0.07000 ++ {0.0} {i.h} {30.CA} 56.23634 0.94754 1.87857 ++ {0.0} {i.ca} {30.N} 120.48704 0.49205 1.23802 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 152 {44.H} 8.36933 0.02737 0.04220 ++ {0.0} {i.h} {44.CB} 30.57275 0.68435 1.46792 ++ {0.0} {i.cb} {44.N} 120.61543 0.54701 1.17971 ++ {0.0} {i.n} 0.0 -0.0934 0 {} 0 0 0 153 {44.H} 8.36873 0.02737 0.04220 ++ {0.0} {i.h} {} 29.32067 0.68435 1.46792 ++ {0.0} {i-1.cb} {44.N} 120.61542 0.54701 1.17971 ++ {0.0} {i.n} 0.0 -0.0934 0 {} 0 0 0 154 {44.H} 8.37060 0.03469 0.07000 ++ {0.0} {i.h} {44.CA} 56.24642 0.94754 1.87857 ++ {0.0} {i.ca} {44.N} 120.63161 0.49205 1.23802 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 155 {44.H} 8.37181 0.03469 0.07336 ++ {0.0} {i.h} {43.CA} 54.75147 0.94754 1.92299 ++ {0.0} {i-1.ca} {44.N} 120.61958 0.49205 1.30196 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 156 {21.H} 8.14095 0.03830 0.05581 ++ {0.0} {i.h} {21.CA} 55.73417 0.53337 1.88371 ++ {0.0} {i.ca} {21.N} 120.62447 0.57202 1.14930 ++ {0.0} {i.n} 0.0 0.0560 0 {} 0 0 0 157 {21.H} 8.14491 0.03682 0.05260 ++ {0.0} {i.h} {21.CB} 28.86645 1.08299 1.54712 ++ {0.0} {i.cb} {21.N} 120.61233 0.83060 1.49324 ++ {0.0} {i.n} 0.0 -0.0677 0 {} 0 0 0 158 {15.H} 8.57533 0.03399 0.07431 ++ {0.0} {i.h} {} 32.81108 0.81880 1.93181 ++ {0.0} {i-1.cb} {15.N} 120.13500 0.49632 1.28913 ++ {0.0} {i.n} 0.0 -0.2804 -1 {} 0 0 0 159 {} 8.30007 0.03703 0.07778 ++ {0.0} {i.h} {} 59.12525 1.09178 1.83784 ++ {0.0} {i.ca} {} 119.89529 0.69590 1.37823 ++ {0.0} {i.n} 0.0 0.2791 0 {} 0 0 0 160 {12.H} 8.02294 0.03141 0.12569 ++ {0.0} {i.h} {} 58.74652 0.97891 1.39844 ++ {0.0} {i-1.ca} {12.N} 119.40276 0.48890 1.33135 ++ {0.0} {i.n} 0.0 0.6269 0 {} 0 0 0 161 {12.H} 8.02051 0.03696 0.14856 ++ {0.0} {i.h} {12.CB} 27.97464 0.79268 2.08296 ++ {0.0} {i.cb} {12.N} 119.39112 0.50016 1.40363 ++ {0.0} {i.n} 0.0 -0.4263 0 {} 0 0 0 162 {41.H} 8.35183 0.03609 0.09769 ++ {0.0} {i.h} {41.CA} 58.43032 0.72230 1.97736 ++ {0.0} {i.ca} {41.N} 119.44521 0.55237 1.45088 ++ {0.0} {i.n} 0.0 0.4805 0 {} 0 0 0 163 {41.H} 8.35169 0.03288 0.10247 ++ {0.0} {i.h} {41.CB} 29.52065 0.80947 2.05550 ++ {0.0} {i.cb} {41.N} 119.44066 0.55089 1.39641 ++ {0.0} {i.n} 0.0 -0.3062 0 {} 0 0 0 164 {8.H} 8.23154 0.03786 0.11389 ++ {0.0} {i.h} {8.CB} 29.64292 1.06063 1.89821 ++ {0.0} {i.cb} {8.N} 119.09866 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 165 {8.H} 8.23473 0.03953 0.10023 ++ {0.0} {i.h} {8.CA} 58.32859 1.05534 1.50763 ++ {0.0} {i.ca} {8.N} 119.16673 0.67521 1.40289 ++ {0.0} {i.n} 0.0 0.8736 0 {} 0 0 0 166 {} 8.23473 0.03953 0.12751 ++ {0.0} {i.h} {} 58.32376 1.05534 1.50763 ++ {0.0} {i.ca} {} 119.15468 0.67521 1.55090 ++ {0.0} {i.n} 0.0 0.8736 0 {} 0 0 0 167 {} 8.22551 0.03786 0.11389 ++ {0.0} {i.h} {} 28.67017 1.06063 1.89821 ++ {0.0} {i-1.cb} {} 119.11057 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 168 {} 8.22792 0.03786 0.11389 ++ {0.0} {i.h} {} 29.78017 1.06063 1.89821 ++ {0.0} {i.cb} {} 119.16459 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 169 {9.H} 7.81827 0.03758 0.07081 ++ {0.0} {i.h} {9.CB} 29.96065 1.73330 2.47614 ++ {0.0} {i.cb} {9.N} 119.18295 0.58554 1.37681 ++ {0.0} {i.n} 0.0 -0.3815 0 {} 0 0 0 170 {9.H} 7.81833 0.03758 0.07081 ++ {0.0} {i.h} {} 24.66925 1.73330 2.47614 ++ {0.0} {i-1.cb} {9.N} 119.46005 0.58554 1.37681 ++ {0.0} {i.n} 0.0 -0.3815 -1 {} 0 0 0 171 {18.H} 7.79891 0.02717 0.04328 ++ {0.0} {i.h} {18.CA} 58.11481 0.73674 1.48775 ++ {0.0} {i.ca} {18.N} 119.06039 0.53069 1.07761 ++ {0.0} {i.n} 0.0 0.1420 0 {} 0 0 0 172 {} 9.01449 0.04061 0.07062 ++ {0.0} {i.h} {} 59.76187 1.03124 1.47319 ++ {0.0} {i.ca} {} 118.81525 0.66035 1.28083 ++ {0.0} {i.n} 0.0 0.1390 0 {} 0 0 0 173 {11.H} 8.40507 0.04495 0.09769 ++ {0.0} {i.h} {11.CA} 59.09555 1.04372 1.84926 ++ {0.0} {i.ca} {11.N} 118.95847 0.94130 1.88298 ++ {0.0} {i.n} 0.0 0.4131 0 {} 0 0 0 174 {11.H} 8.40448 0.04495 0.09769 ++ {0.0} {i.h} {10.CA} 59.99366 1.04372 1.84926 ++ {0.0} {i-1.ca} {11.N} 118.95847 0.94130 1.88298 ++ {0.0} {i.n} 0.0 0.4131 0 {} 0 0 0 175 {40.H} 7.97404 0.03589 0.08833 ++ {0.0} {i.h} {40.CA} 58.66339 0.39116 2.17144 ++ {0.0} {i.ca} {40.N} 118.52959 0.65413 1.37415 ++ {0.0} {i.n} 0.0 0.4996 0 {} 0 0 0 176 {40.H} 7.97966 0.03682 0.05260 ++ {0.0} {i.h} {40.CB} 28.32586 0.81603 1.98731 ++ {0.0} {i.cb} {40.N} 118.51449 0.63492 1.46207 ++ {0.0} {i.n} 0.0 -0.3247 0 {} 0 0 0 177 {} 8.07420 0.03338 0.06589 ++ {0.0} {i.h} {} 28.21300 0.82170 2.10800 ++ {0.0} {i.cb} {} 117.58000 0.44710 1.10200 ++ {0.0} {i.n} 0.0 -0.1816 0 {} 0 0 0 178 {} 8.07270 0.03118 0.06705 ++ {0.0} {i.h} {} 58.25200 1.14400 1.63500 ++ {0.0} {i.ca} {} 117.57000 0.46230 1.27700 ++ {0.0} {i.n} 0.0 0.3255 0 {} 0 0 0 179 {33.H} 8.07302 0.03338 0.06589 ++ {0.0} {i.h} {} 28.92667 0.82165 2.10800 ++ {0.0} {i-1.cb} {33.N} 117.26881 0.44714 1.10250 ++ {0.0} {i.n} 0.0 -0.1816 0 {} 0 0 0 180 {43.H} 7.56588 0.03682 0.07057 ++ {0.0} {i.h} {} 28.87735 0.73749 2.12394 ++ {0.0} {i.cb} {43.N} 117.33328 0.64389 1.31318 ++ {0.0} {i.n} 0.0 -0.3172 0 {} 0 0 0 181 {42.H} 7.44469 0.03231 0.05789 ++ {0.0} {i.h} {42.CB} 30.29321 1.03157 1.47367 ++ {0.0} {i.cb} {42.N} 114.61980 0.47644 1.16314 ++ {0.0} {i.n} 0.0 -0.2135 0 {} 0 0 0 182 {} 8.29017 0.03455 0.05044 ++ {0.0} {i.h} {} 30.31084 1.01083 1.45886 ++ {0.0} {i-1.cb} {} 122.61829 0.47357 0.69129 ++ {0.0} {i.n} 0.0 -0.0970 0 {} 0 0 0 183 {5.H} 8.37962 0.03004 0.05795 ++ {0.0} {i.h} {5.CB} 40.77241 0.91940 1.79394 ++ {0.0} {i.cb} {5.N} 123.04049 0.75681 1.44720 ++ {0.0} {i.n} 0.0 -0.2249 0 {} 0 0 0 184 {} 8.08950 0.03489 0.07762 ++ {0.0} {i.h} {} 29.05651 0.98273 1.40390 ++ {0.0} {i.cb} {} 120.15378 0.59144 1.45546 ++ {0.0} {i.n} 0.0 -0.6535 0 {} 0 0 0 185 {} 8.08762 0.03456 0.07536 ++ {0.0} {i.h} {} 60.37280 1.25146 1.78780 ++ {0.0} {i-1.ca} {} 120.14288 0.60339 1.44428 ++ {0.0} {i.n} 0.0 0.8804 0 {} 0 0 0 186 {} 8.08762 0.03456 0.07536 ++ {0.0} {i.h} {} 59.13280 1.25146 1.78780 ++ {0.0} {i.ca} {} 120.11879 0.60339 1.44428 ++ {0.0} {i.n} 0.0 0.8804 0 {} 0 0 0 187 {33.H} 8.24917 0.02898 0.04080 ++ {0.0} {i.h} {33.CB} 40.64571 0.97971 1.62423 ++ {0.0} {i.cb} {33.N} 121.59180 0.58504 1.08835 ++ {0.0} {i.n} 0.0 -0.0918 0 {} 0 0 0 188 {4.H} 8.52412 0.03399 0.07790 ++ {0.0} {i.h} {4.CB} 30.95250 0.81880 1.98090 ++ {0.0} {i.cb} {4.N} 120.99043 0.49632 1.32869 ++ {0.0} {i.n} 0.0 -0.2804 0 {} 0 0 0 189 {4.H} 8.52213 0.03312 0.04151 ++ {0.0} {i.h} {4.CA} 55.94866 0.65221 0.96288 ++ {0.0} {i.ca} {4.N} 120.91151 0.74438 1.24766 ++ {0.0} {i.n} 0.0 0.0641 0 {} 0 0 0 190 {4.H} 8.52083 0.02787 0.03148 ++ {0.0} {i.h} {} 62.98703 0.71264 0.84847 ++ {0.0} {i-1.ca} {4.N} 120.89857 0.56854 0.67690 ++ {0.0} {i.n} 0.0 0.0415 0 {} 0 0 0 191 {} 7.83168 0.03448 0.07038 ++ {0.0} {i.h} {} 51.02923 0.77250 1.77596 ++ {0.0} {i.ca} {} 120.47211 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 -1 {} 0 0 0 192 {29.H} 7.83226 0.02248 0.03796 ++ {0.0} {i.h} {29.CB} 35.38040 0.91001 1.60067 ++ {0.0} {i.cb} {29.N} 119.49300 0.69200 1.15127 ++ {0.0} {i.n} 0.0 -0.0870 0 {} 0 0 0 193 {29.H} 7.83526 0.02248 0.03796 ++ {0.0} {i.h} {28.CB} 41.11050 0.91001 1.60067 ++ {0.0} {i-1.cb} {29.N} 119.49300 0.69200 1.15127 ++ {0.0} {i.n} 0.0 -0.0870 0 {} 0 0 0 194 {29.H} 7.83288 0.03448 0.07038 ++ {0.0} {i.h} {29.CA} 60.06256 0.77250 1.77596 ++ {0.0} {i.ca} {29.N} 119.49087 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 0 {} 0 0 0 195 {7.H} 7.83474 0.03253 0.06597 ++ {0.0} {i.h} {7.CA} 58.73271 0.88320 1.26171 ++ {0.0} {i.ca} {7.N} 120.40347 0.45577 1.39250 ++ {0.0} {i.n} 0.0 0.3168 0 {} 0 0 0 196 {} 7.83168 0.03448 0.07038 ++ {0.0} {i.h} {} 30.40087 0.77250 1.77596 ++ {0.0} {i.ca} {} 120.58014 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 -1 {} 0 0 0 197 {7.H} 7.83021 0.05193 0.12472 ++ {0.0} {i.h} {7.CB} 29.68831 1.03210 1.47443 ++ {0.0} {i.cb} {7.N} 120.40272 0.65023 1.31848 ++ {0.0} {i.n} 0.0 -0.3628 0 {} 0 0 0 198 {} 8.41430 0.03788 0.09625 ++ {0.0} {i.h} {} 56.30497 0.87110 1.92900 ++ {0.0} {i.ca} {} 121.32410 0.82160 1.55900 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 199 {} 8.41415 0.03788 0.08189 ++ {0.0} {i.h} {} 30.45883 0.87113 1.88831 ++ {0.0} {i.cb} {} 121.34000 0.82160 1.52122 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 200 {} 8.42284 0.02547 0.02872 ++ {0.0} {i.h} {} 62.88025 1.00725 1.13658 ++ {0.0} {i-1.ca} {} 121.27108 0.54229 0.60438 ++ {0.0} {i.n} 0.0 0.0243 0 {} 0 0 0 201 {} 8.45170 0.03788 0.17280 ++ {0.0} {i.h} {} 56.53300 0.87110 1.96500 ++ {0.0} {i.ca} {} 121.51000 0.82160 1.68800 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 202 {} 8.44577 0.02547 0.02872 ++ {0.0} {i.h} {} 29.95618 1.00725 1.13658 ++ {0.0} {i.cb} {} 121.50881 0.54229 0.60438 ++ {0.0} {i.n} 0.0 0.0243 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 3 . 7206.007 Hz . . . 4.788 . . 30871 2 2 . . H 1 H . . 8000 Hz . . . 4.788 . . 30871 2 3 . . C 13 C 1 aliased 4828.002 Hz . . . 67.142 . . 30871 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '3D HNCO' _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 ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H C13 20191217_AromaticcHSQC.nv 8389.26171875 4523.11523437 599.607971191 150.776000977 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 7.11707 0.02924 0.01155 ++ {0.0} {} {} 134.03189 0.05265 0.01537 ++ {0.0} {} 0.0 -0.0226 0 {} 0 0 0 1 {} 7.11814 0.03734 0.10392 ++ {0.0} {} {} 133.48396 0.46467 0.83600 ++ {0.0} {} 0.0 0.3802 0 {} 0 0 0 2 {} 6.67861 0.02797 0.01182 ++ {0.0} {} {} 118.78665 0.06604 0.01694 ++ {0.0} {} 0.0 -0.0221 0 {} 0 0 0 3 {} 6.67778 0.03173 0.06865 ++ {0.0} {} {} 118.30606 0.37986 0.68522 ++ {0.0} {} 0.0 0.2730 0 {} 0 0 0 4 {} 6.79964 0.03827 0.06694 ++ {0.0} {} {} 118.17395 0.39378 0.63477 ++ {0.0} {} 0.0 0.1486 0 {} 0 0 0 5 {} 3.33025 0.06268 0.07847 ++ {0.0} {} {} 133.40340 0.61617 0.74141 ++ {0.0} {} 0.0 0.0531 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 3 2 . . C 13 CO . . 3015.410 Hz . . . 174.066 . . 30871 3 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 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 ; label dataset sw sf H1 C13 N15 hbcbcaconnh.nv 2101.41186523 9650.18066406 1400.02099609 599.607971191 150.779006958 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.01092 0.09485 0.13550 ++ {0.0} {i.h} {} 56.19056 0.83338 1.73143 ++ {0.0} {i-1.ca} {} 126.76831 0.55489 1.21392 ++ {0.0} {i.n} 0.0 0.2461 1 {} 0 0 0 1 {} 8.01005 0.07996 0.12289 ++ {0.0} {i.h} {} 30.81687 0.67566 1.30491 ++ {0.0} {i-1.cb} {} 126.75685 0.59203 1.17841 ++ {0.0} {i.n} 0.0 0.1714 1 {} 0 0 0 2 {45.H} 7.90484 0.03503 0.07129 ++ {0.0} {i.h} {44.CA} 56.34311 0.63490 1.76525 ++ {0.0} {i-1.ca} {45.N} 126.46983 0.50271 1.40119 ++ {0.0} {i.n} 0.0 0.6995 1 {} 0 0 0 3 {45.H} 7.90475 0.03572 0.07188 ++ {0.0} {i.h} {44.CB} 30.74023 0.71647 1.81261 ++ {0.0} {i-1.cb} {45.N} 126.46908 0.50525 1.38869 ++ {0.0} {i.n} 0.0 0.5862 1 {} 0 0 0 4 {5.H} 8.37684 0.04809 0.06961 ++ {0.0} {i.h} {4.CA} 55.92573 0.60231 0.92082 ++ {0.0} {i-1.ca} {5.N} 123.10624 0.73651 1.17017 ++ {0.0} {i.n} 0.0 0.1060 1 {} 0 0 0 5 {5.H} 8.37759 0.03842 0.05839 ++ {0.0} {i.h} {4.CB} 31.07251 0.80501 1.34412 ++ {0.0} {i-1.cb} {5.N} 123.09412 0.75661 1.16382 ++ {0.0} {i.n} 0.0 0.1092 1 {} 0 0 0 6 {} 8.29177 0.03670 0.07226 ++ {0.0} {i.h} {} 59.51569 0.69946 1.42407 ++ {0.0} {i-1.ca} {} 122.62021 0.47077 0.88955 ++ {0.0} {i.n} 0.0 0.1872 1 {} 0 0 0 7 {} 8.28591 0.02604 0.00530 ++ {0.0} {i.h} {} 36.64692 0.83888 0.18296 ++ {0.0} {i-1.cb,ca} {} 122.77110 0.41713 0.09098 ++ {0.0} {i.n} 0.0 -0.0280 -1 {} 0 0 0 8 {} 8.29071 0.03724 0.05541 ++ {0.0} {i.h} {} 30.62743 0.89856 1.50724 ++ {0.0} {i-1.cb} {} 122.58857 0.46707 0.75044 ++ {0.0} {i.n} 0.0 0.1270 1 {} 0 0 0 9 {28.H} 8.38572 0.03677 0.05803 ++ {0.0} {i.h} {} 68.59373 0.81821 1.58988 ++ {0.0} {i-1.cb} {28.N} 122.37734 0.65750 1.16152 ++ {0.0} {i.n} 0.0 0.1655 1 {} 0 0 0 10 {28.H} 8.38788 0.03346 0.05736 ++ {0.0} {i.h} {} 67.10687 0.82851 1.55594 ++ {0.0} {i-1.ca} {28.N} 122.37717 0.64180 1.11428 ++ {0.0} {i.n} 0.0 0.1533 1 {} 0 0 0 11 {34.H} 8.28545 0.03739 0.14278 ++ {0.0} {i.h} {33.CA} 56.93194 0.67762 1.51825 ++ {0.0} {i-1.ca} {34.N} 121.79385 0.83581 1.77563 ++ {0.0} {i.n} 0.0 0.2800 1 {} 0 0 0 12 {} 8.48066 0.01777 0.08391 ++ {0.0} {} {} 56.28429 0.79223 1.22893 ++ {0.0} {} {} 121.66814 0.76452 1.11164 ++ {0.0} {} 0.0 0.0915 -1 {} 0 0 0 13 {33.H} 8.25290 0.04917 0.10813 ++ {0.0} {i.h} {32.CA} 56.16871 1.07976 1.74243 ++ {0.0} {i-1.ca} {33.N} 121.62148 0.72668 1.53197 ++ {0.0} {i.n} 0.0 0.2681 1 {} 0 0 0 14 {34.H} 8.28690 0.02955 0.05728 ++ {0.0} {i.h} {} 36.62880 0.86330 1.71300 ++ {0.0} {i-1.cb} {34.N} 121.80959 0.48379 1.14906 ++ {0.0} {i.n} 0.0 0.2938 1 {} 0 0 0 15 {33.H} 8.25296 0.04986 0.10354 ++ {0.0} {i.h} {} 31.15882 1.02927 1.87630 ++ {0.0} {i-1.cb} {33.N} 121.59157 0.55213 1.14113 ++ {0.0} {i.n} 0.0 0.1906 1 {} 0 0 0 16 {} 8.36033 0.04957 0.07942 ++ {0.0} {} {} 64.18082 0.79881 1.50023 ++ {0.0} {} {} 121.26777 0.65062 1.16502 ++ {0.0} {} 0.0 0.1341 -1 {} 0 0 0 17 {13.H} 8.19706 0.03026 0.06388 ++ {0.0} {i.h} {} 58.99186 0.70891 1.78891 ++ {0.0} {i-1.ca} {13.N} 121.17005 0.47296 1.06009 ++ {0.0} {i.n} 0.0 0.2769 1 {} 0 0 0 18 {32.H} 8.36232 0.04348 0.12775 ++ {0.0} {i.h} {31.CA} 56.52165 0.78050 1.85424 ++ {0.0} {i-1.ca} {32.N} 121.34737 0.82903 1.96111 ++ {0.0} {i.n} 0.0 0.3957 1 {} 0 0 0 19 {} 8.41210 0.05542 0.07161 ++ {0.0} {} {} 28.19969 0.42565 1.52686 ++ {0.0} {} {} 121.12046 0.59869 0.96839 ++ {0.0} {} 0.0 0.0997 -1 {} 0 0 0 20 {32.H} 8.36271 0.04042 0.16330 ++ {0.0} {i.h} {31.CB} 30.96806 0.66938 1.56106 ++ {0.0} {i-1.cb} {32.N} 121.37351 0.64629 1.43434 ++ {0.0} {i.n} 0.0 0.2807 1 {} 0 0 0 21 {13.H} 8.19667 0.03063 0.05788 ++ {0.0} {i.h} {} 28.30697 0.68174 1.35799 ++ {0.0} {i-1.cb} {13.N} 121.17820 0.47680 0.89315 ++ {0.0} {i.n} 0.0 0.1736 1 {} 0 0 0 22 {26.H} 7.79044 0.03764 0.07019 ++ {0.0} {i.h} {25.CA} 60.14346 0.89094 1.74112 ++ {0.0} {i-1.ca} {26.N} 120.82849 0.48824 1.10964 ++ {0.0} {i.n} 0.0 0.2760 1 {} 0 0 0 23 {26.H} 7.79022 0.04367 0.06401 ++ {0.0} {i.h} {25.CB} 28.94236 0.62326 1.04532 ++ {0.0} {i-1.cb} {26.N} 120.81094 0.44551 0.74721 ++ {0.0} {i.n} 0.0 0.1547 1 {} 0 0 0 24 {} 8.47193 0.03816 0.07166 ++ {0.0} {i.h} {} 60.74944 0.71790 1.65960 ++ {0.0} {i-1.ca} {} 120.68563 0.52957 1.28609 ++ {0.0} {i.n} 0.0 0.2536 1 {} 0 0 0 25 {30.H} 8.39179 0.03406 0.07014 ++ {0.0} {i.h} {29.CA} 60.32345 0.64395 1.40466 ++ {0.0} {i-1.ca} {30.N} 120.48083 0.45730 0.91231 ++ {0.0} {i.n} 0.0 0.2540 1 {} 0 0 0 26 {35.H} 8.24002 0.03866 0.07247 ++ {0.0} {i.h} {34.CA} 58.99527 0.68209 1.49199 ++ {0.0} {i-1.ca} {35.N} 120.44050 0.49891 1.25610 ++ {0.0} {i.n} 0.0 0.2312 1 {} 0 0 0 27 {21.H} 8.14067 0.05879 0.08088 ++ {0.0} {i.h} {20.CA} 56.91243 0.71326 1.04487 ++ {0.0} {i-1.ca} {21.N} 120.63212 0.72508 1.18214 ++ {0.0} {i.n} 0.0 0.0933 1 {} 0 0 0 28 {44.H} 8.37177 0.03790 0.08213 ++ {0.0} {i.h} {} 55.12280 0.88215 1.86325 ++ {0.0} {i-1.ca} {44.N} 120.55149 0.56511 1.20315 ++ {0.0} {i.n} 0.0 0.3117 1 {} 0 0 0 29 {} 8.47333 0.03428 0.06475 ++ {0.0} {i.h} {} 38.41380 0.68721 1.47368 ++ {0.0} {i-1.cb} {} 120.68141 0.51988 1.12369 ++ {0.0} {i.n} 0.0 0.2040 1 {} 0 0 0 30 {30.H} 8.39200 0.03400 0.06982 ++ {0.0} {i.h} {29.CB} 35.65656 0.86468 1.72357 ++ {0.0} {i-1.cb} {30.N} 120.47277 0.46590 1.04076 ++ {0.0} {i.n} 0.0 0.3342 1 {} 0 0 0 31 {} 7.85852 0.04472 0.13098 ++ {0.0} {i.h} {} 30.10206 0.86035 1.83366 ++ {0.0} {i-1.cb} {} 120.61040 0.64545 1.31043 ++ {0.0} {i.n} 0.0 0.4317 1 {} 0 0 0 32 {35.H} 8.24087 0.04072 0.09705 ++ {0.0} {i.h} {34.CB} 29.44597 0.71326 1.74418 ++ {0.0} {i-1.cb} {35.N} 120.41972 0.46263 0.91455 ++ {0.0} {i.n} 0.0 0.2026 1 {} 0 0 0 33 {44.H} 8.37367 0.03958 0.08531 ++ {0.0} {i.h} {} 29.17890 0.89033 1.82577 ++ {0.0} {i-1.cb} {44.N} 120.57289 0.68205 1.33782 ++ {0.0} {i.n} 0.0 0.2690 1 {} 0 0 0 34 {} 8.08705 0.03207 0.05774 ++ {0.0} {i.h} {} 60.55474 0.33909 1.71520 ++ {0.0} {i-1.ca} {} 120.07791 0.45210 0.95362 ++ {0.0} {i.n} 0.0 0.2852 1 {} 0 0 0 35 {15.H} 8.51640 0.03130 0.07453 ++ {0.0} {i.h} {14.CA} 59.13001 0.63320 1.34000 ++ {0.0} {i-1.ca} {15.N} 120.07000 0.44400 0.86380 ++ {0.0} {i.n} 0.0 0.2750 1 {} 0 0 0 36 {} 8.09536 0.03255 0.07271 ++ {0.0} {i.h} {} 59.21400 0.76061 1.83361 ++ {0.0} {i-1.ca} {} 120.24738 0.65564 1.30770 ++ {0.0} {i.n} 0.0 0.3835 1 {} 0 0 0 37 {} 8.09488 0.03334 0.07240 ++ {0.0} {i.h} {} 29.87193 0.69147 1.75724 ++ {0.0} {i-1.cb} {} 120.19418 0.66212 1.40899 ++ {0.0} {i.n} 0.0 0.3820 1 {} 0 0 0 38 {15.H} 8.51566 0.03604 0.06807 ++ {0.0} {i.h} {14.CB} 29.60954 0.86291 1.69736 ++ {0.0} {i-1.cb} {15.N} 120.07386 0.48010 1.16227 ++ {0.0} {i.n} 0.0 0.2396 1 {} 0 0 0 39 {} 8.30045 0.03516 0.07326 ++ {0.0} {i.h} {} 58.26240 0.75514 1.80653 ++ {0.0} {i-1.ca} {} 119.87464 0.69505 1.31364 ++ {0.0} {i.n} 0.0 0.2711 1 {} 0 0 0 40 {} 7.80270 0.02716 0.01106 ++ {0.0} {} {} 55.68307 0.82367 0.21952 ++ {0.0} {} {} 119.97607 0.14895 0.03970 ++ {0.0} {} 0.0 -0.0288 -1 {} 0 0 0 41 {} 8.30160 0.04403 0.07085 ++ {0.0} {i.h} {} 28.85379 0.63203 1.09231 ++ {0.0} {i-1.cb} {} 119.88041 0.69333 1.26070 ++ {0.0} {i.n} 0.0 0.1838 1 {} 0 0 0 42 {} 8.42160 0.03076 0.06232 ++ {0.0} {i.h} {} 65.17401 0.87314 1.75279 ++ {0.0} {i-1.ca} {} 119.36605 0.44883 0.92752 ++ {0.0} {i.n} 0.0 0.2935 1 {} 0 0 0 43 {} 8.48224 0.03171 0.05521 ++ {0.0} {i.h} {} 63.75919 0.71977 1.53622 ++ {0.0} {i-1.ca} {} 119.49168 0.74346 1.29370 ++ {0.0} {i.n} 0.0 0.2080 1 {} 0 0 0 44 {12.H} 8.02023 0.03425 0.07325 ++ {0.0} {i.h} {11.CA} 59.23038 0.78108 1.88216 ++ {0.0} {i-1.ca} {12.N} 119.38855 0.47782 1.11945 ++ {0.0} {i.n} 0.0 0.3393 1 {} 0 0 0 45 {41.H} 8.35187 0.03667 0.08266 ++ {0.0} {i.h} {} 58.28357 0.70526 1.82948 ++ {0.0} {i-1.ca} {41.N} 119.43834 0.55345 1.32439 ++ {0.0} {i.n} 0.0 0.3759 1 {} 0 0 0 46 {9.H} 7.81579 0.04037 0.08385 ++ {0.0} {i.h} {8.CA} 58.35044 0.88704 1.82887 ++ {0.0} {i-1.ca} {9.N} 119.23242 0.84275 2.32103 ++ {0.0} {i.n} 0.0 0.5391 1 {} 0 0 0 47 {} 8.48161 0.03744 0.06364 ++ {0.0} {i.h} {} 32.21323 0.79038 1.63157 ++ {0.0} {i-1.cb} {} 119.50036 0.71336 1.24991 ++ {0.0} {i.n} 0.0 0.1821 1 {} 0 0 0 48 {} 8.42147 0.03090 0.05699 ++ {0.0} {i.h} {} 32.19484 0.80183 1.63064 ++ {0.0} {i-1.cb} {} 119.39016 0.48823 1.02852 ++ {0.0} {i.n} 0.0 0.2132 1 {} 0 0 0 49 {41.H} 8.35202 0.03666 0.09904 ++ {0.0} {i.h} {40.CB} 28.56233 0.76195 1.74557 ++ {0.0} {i-1.cb} {41.N} 119.44096 0.54656 1.33229 ++ {0.0} {i.n} 0.0 0.3131 1 {} 0 0 0 50 {12.H} 8.02093 0.03477 0.08881 ++ {0.0} {i.h} {} 28.11299 0.88751 1.70256 ++ {0.0} {i-1.cb} {12.N} 119.37827 0.47429 1.00479 ++ {0.0} {i.n} 0.0 0.2524 1 {} 0 0 0 51 {8.H} 8.23576 0.04019 0.10269 ++ {0.0} {i.h} {7.CA} 58.87579 0.62905 1.68441 ++ {0.0} {i-1.ca} {8.N} 119.16449 0.68029 1.38519 ++ {0.0} {i.n} 0.0 0.6210 1 {} 0 0 0 52 {20.H} 7.97219 0.03783 0.07768 ++ {0.0} {i.h} {19.CA} 57.57797 0.59045 2.08690 ++ {0.0} {i-1.ca} {20.N} 119.15695 0.64606 1.30507 ++ {0.0} {i.n} 0.0 0.4450 1 {} 0 0 0 53 {18.H} 7.79869 0.03154 0.05709 ++ {0.0} {i.h} {17.CA} 55.70211 0.75718 1.69867 ++ {0.0} {i-1.ca} {18.N} 119.05164 0.49697 1.13701 ++ {0.0} {i.n} 0.0 0.3207 1 {} 0 0 0 54 {18.H} 7.79920 0.02993 0.06002 ++ {0.0} {i.h} {17.CB} 35.93600 0.64030 1.49900 ++ {0.0} {i-1.cb} {18.N} 119.05000 0.49080 1.13900 ++ {0.0} {i.n} 0.0 0.3420 1 {} 0 0 0 55 {20.H} 7.97444 0.03792 0.07137 ++ {0.0} {i.h} {19.CB} 30.76858 0.92326 1.83778 ++ {0.0} {i-1.cb} {20.N} 119.17519 0.65121 1.31911 ++ {0.0} {i.n} 0.0 0.3673 1 {} 0 0 0 56 {8.H} 8.24002 0.03478 0.08078 ++ {0.0} {i.h} {7.CB} 29.86421 0.92772 1.65006 ++ {0.0} {i-1.cb} {8.N} 119.13145 0.65245 1.34060 ++ {0.0} {i.n} 0.0 0.2723 1 {} 0 0 0 57 {9.H} 7.81390 0.03000 0.05581 ++ {0.0} {i.h} {8.CB} 29.77098 0.68035 1.58500 ++ {0.0} {i-1.cb} {9.N} 119.18564 0.60870 1.31358 ++ {0.0} {i.n} 0.0 0.3166 1 {} 0 0 0 58 {36.H} 7.97929 0.03840 0.07453 ++ {0.0} {i.h} {35.CB} 28.63001 0.77459 1.70478 ++ {0.0} {i-1.cb} {36.N} 119.08617 0.59797 1.28815 ++ {0.0} {i.n} 0.0 0.2742 1 {} 0 0 0 59 {11.H} 8.40564 0.03426 0.07909 ++ {0.0} {i.h} {} 60.59706 0.81432 1.71890 ++ {0.0} {i-1.ca} {11.N} 118.83512 0.59866 1.29902 ++ {0.0} {i.n} 0.0 0.2988 1 {} 0 0 0 60 {} 9.01365 0.04093 0.08022 ++ {0.0} {i.h} {} 59.10046 0.82838 1.66813 ++ {0.0} {i-1.ca} {} 118.80199 0.64294 1.21833 ++ {0.0} {i.n} 0.0 0.2331 1 {} 0 0 0 61 {16.H} 7.88133 0.03010 0.05938 ++ {0.0} {i.h} {} 59.02071 0.72118 1.81198 ++ {0.0} {i-1.ca} {16.N} 118.78510 0.63765 1.26954 ++ {0.0} {i.n} 0.0 0.3977 1 {} 0 0 0 62 {11.H} 8.40520 0.03438 0.07800 ++ {0.0} {i.h} {10.CB} 37.07617 0.89335 1.77849 ++ {0.0} {i-1.cb} {11.N} 118.83112 0.60705 1.30886 ++ {0.0} {i.n} 0.0 0.3262 1 {} 0 0 0 63 {} 9.01411 0.04150 0.08846 ++ {0.0} {i.h} {} 28.76966 0.68381 1.37491 ++ {0.0} {i-1.cb} {} 118.79386 0.63523 1.17279 ++ {0.0} {i.n} 0.0 0.1800 1 {} 0 0 0 64 {16.H} 7.88089 0.03423 0.06435 ++ {0.0} {i.h} {15.CB} 28.19306 0.80753 1.71311 ++ {0.0} {i-1.cb} {16.N} 118.79319 0.65183 1.25005 ++ {0.0} {i.n} 0.0 0.2906 1 {} 0 0 0 65 {27.H} 8.26065 0.03770 0.07313 ++ {0.0} {i.h} {} 60.18913 0.79939 1.68066 ++ {0.0} {i-1.ca} {27.N} 117.28436 0.52408 1.15893 ++ {0.0} {i.n} 0.0 0.2739 1 {} 0 0 0 66 {33.H} 8.07117 0.03354 0.07319 ++ {0.0} {i.h} {32.CA} 59.64483 1.09330 1.83410 ++ {0.0} {i-1.ca} {33.N} 117.38031 0.63802 1.36597 ++ {0.0} {i.n} 0.0 0.5359 1 {} 0 0 0 67 {17.H} 7.88725 0.03335 0.06202 ++ {0.0} {i.h} {16.CA} 58.77438 0.69082 1.72301 ++ {0.0} {i-1.ca} {17.N} 117.34629 0.67163 1.33141 ++ {0.0} {i.n} 0.0 0.3553 1 {} 0 0 0 68 {43.H} 7.56628 0.03582 0.06622 ++ {0.0} {i.h} {} 56.65849 0.86163 1.76290 ++ {0.0} {i-1.ca} {43.N} 117.32436 0.61097 1.26736 ++ {0.0} {i.n} 0.0 0.4051 1 {} 0 0 0 69 {43.H} 7.56566 0.03729 0.06467 ++ {0.0} {i.h} {} 30.62703 0.88640 1.75260 ++ {0.0} {i-1.cb} {43.N} 117.32158 0.60809 1.27452 ++ {0.0} {i.n} 0.0 0.3287 1 {} 0 0 0 70 {33.H} 8.07267 0.03498 0.06090 ++ {0.0} {i.h} {32.CB} 29.55647 1.14776 1.87829 ++ {0.0} {i-1.cb} {33.N} 117.34786 0.71934 1.34312 ++ {0.0} {i.n} 0.0 0.3101 1 {} 0 0 0 71 {27.H} 8.26014 0.03785 0.06899 ++ {0.0} {i.h} {} 29.16365 0.94049 1.73785 ++ {0.0} {i-1.cb} {27.N} 117.27793 0.52620 1.13966 ++ {0.0} {i.n} 0.0 0.2226 1 {} 0 0 0 72 {17.H} 7.88766 0.03310 0.05980 ++ {0.0} {i.h} {16.CB} 27.72176 0.77195 1.74909 ++ {0.0} {i-1.cb} {17.N} 117.34083 0.67573 1.29792 ++ {0.0} {i.n} 0.0 0.2947 1 {} 0 0 0 73 {} 7.45398 0.01766 0.00058 ++ {0.0} {} {} 58.26429 0.73703 0.02578 ++ {0.0} {} {} 115.54313 0.49557 0.01733 ++ {0.0} {} 0.0 -0.0254 1 {} 0 0 0 74 {42.H} 7.44552 0.03388 0.06067 ++ {0.0} {i.h} {41.CA} 58.36636 0.63002 1.34132 ++ {0.0} {i-1.ca} {42.N} 114.59142 0.51177 1.26955 ++ {0.0} {i.n} 0.0 0.2613 1 {} 0 0 0 75 {42.H} 7.44584 0.03798 0.07102 ++ {0.0} {i.h} {41.CB} 29.60339 0.84561 1.68576 ++ {0.0} {i-1.cb} {42.N} 114.58363 0.50900 1.17330 ++ {0.0} {i.n} 0.0 0.2396 1 {} 0 0 0 76 {} 6.80676 0.01933 0.00362 ++ {0.0} {} {} 34.25875 0.75610 0.10183 ++ {0.0} {} {} 112.65627 0.90772 0.12975 ++ {0.0} {} 0.0 -0.0268 1 {} 0 0 0 77 {} 8.74377 0.03861 0.04266 ++ {0.0} {i.h} {} 56.93251 0.68361 0.74736 ++ {0.0} {i-1.ca} {} 111.78529 0.44976 0.49170 ++ {0.0} {i.n} 0.0 0.0551 1 {} 0 0 0 78 {} 8.74452 0.03705 0.04173 ++ {0.0} {i.h} {} 31.14438 0.92449 1.06124 ++ {0.0} {i-1.cb} {} 111.81786 0.47875 0.54658 ++ {0.0} {i.n} 0.0 0.0582 1 {} 0 0 0 79 {} 7.54899 0.06025 0.09955 ++ {0.0} {i.h} {} 34.05059 0.80480 1.45111 ++ {0.0} {i-1.cb,ca} {} 111.45881 1.28931 1.83087 ++ {0.0} {i.n} 0.0 0.1222 1 {} 0 0 0 80 {} 6.83315 0.05536 0.07682 ++ {0.0} {i.h} {} 34.09331 0.99288 1.76626 ++ {0.0} {i-1.cb,ca} {} 111.54714 0.87050 1.51405 ++ {0.0} {i.n} 0.0 0.1893 1 {} 0 0 0 81 {} 6.85643 0.06708 0.07422 ++ {0.0} {i.h} {} 29.15296 0.96450 1.14946 ++ {0.0} {i-1.cb,ca} {} 111.63365 0.81832 0.95076 ++ {0.0} {i.n} 0.0 0.0610 1 {} 0 0 0 82 {} 7.54863 0.02273 0.02397 ++ {0.0} {i.h} {} 28.28841 0.66220 0.71426 ++ {0.0} {i-1.cb,ca} {} 111.21907 0.75948 0.81531 ++ {0.0} {i.n} 0.0 0.0542 1 {} 0 0 0 83 {21.H} 8.13950 0.03334 0.08738 ++ {0.0} {i.h} {20.CB} 29.99709 0.69147 1.84260 ++ {0.0} {i-1.cb} {21.N} 120.62791 0.66212 1.46440 ++ {0.0} {i.n} 0.0 0.3820 0 {} 0 0 0 84 {} 7.85959 0.03734 0.07361 ++ {0.0} {i.h} {} 57.02172 0.97968 1.96839 ++ {0.0} {i-1.ca} {} 120.61299 0.65960 1.35006 ++ {0.0} {i.n} 0.0 0.4814 0 {} 0 0 0 85 {4.H} 8.52241 0.05006 0.11960 ++ {0.0} {i.h} {3.CB} 32.18753 0.84504 1.68672 ++ {0.0} {i-1.cb} {4.N} 120.90814 0.59564 1.21296 ++ {0.0} {i.n} 0.0 0.1394 0 {} 0 0 0 86 {4.H} 8.52458 0.05142 0.12643 ++ {0.0} {i.h} {3.CA} 63.26263 0.69188 1.51146 ++ {0.0} {i-1.ca} {4.N} 120.89796 0.56844 1.25464 ++ {0.0} {i.n} 0.0 0.1588 0 {} 0 0 0 87 {} 8.22953 0.03478 0.09061 ++ {0.0} {i.h} {} 28.57614 0.92772 1.65006 ++ {0.0} {i-1.cb} {} 119.13145 0.65245 1.50216 ++ {0.0} {i.n} 0.0 0.2723 0 {} 0 0 0 88 {} 8.22561 0.03478 0.09061 ++ {0.0} {i.h} {} 58.83207 0.92772 1.65006 ++ {0.0} {i-1.ca} {} 119.13145 0.65245 1.50216 ++ {0.0} {i.n} 0.0 0.2723 0 {} 0 0 0 89 {36.H} 7.97857 0.03783 0.08479 ++ {0.0} {i.h} {35.CA} 58.04524 0.59045 2.13295 ++ {0.0} {i-1.ca} {36.N} 119.15395 0.64606 1.34459 ++ {0.0} {i.n} 0.0 0.4450 0 {} 0 0 0 90 {29.H} 7.83479 0.03461 0.07016 ++ {0.0} {i.h} {28.CB} 41.38157 0.61047 1.45562 ++ {0.0} {i-1.cb} {29.N} 119.52448 0.65827 1.31436 ++ {0.0} {i.n} 0.0 0.2566 0 {} 0 0 0 91 {40.H} 7.98564 0.03840 0.08212 ++ {0.0} {i.h} {39.CB} 29.23431 0.77459 1.77163 ++ {0.0} {i-1.cb} {40.N} 118.50430 0.59797 1.34822 ++ {0.0} {i.n} 0.0 0.2742 0 {} 0 0 0 92 {40.H} 7.98515 0.03783 0.08272 ++ {0.0} {i.h} {39.CA} 59.65547 0.59045 2.11956 ++ {0.0} {i-1.ca} {40.N} 118.44611 0.64606 1.33310 ++ {0.0} {i.n} 0.0 0.4450 0 {} 0 0 0 93 {} 8.07147 0.03498 0.06849 ++ {0.0} {i.h} {} 29.76354 1.14776 1.91858 ++ {0.0} {i-1.cb} {} 117.50996 0.71934 1.40413 ++ {0.0} {i.n} 0.0 0.3101 0 {} 0 0 0 94 {} 8.07120 0.03354 0.07679 ++ {0.0} {i.h} {} 59.42099 1.09300 1.85000 ++ {0.0} {i-1.ca} {} 117.56000 0.63800 1.39000 ++ {0.0} {i.n} 0.0 0.5359 0 {} 0 0 0 95 {} 8.09367 0.03334 0.08116 ++ {0.0} {i.h} {} 30.14640 0.69147 1.84067 ++ {0.0} {i-1.cb} {} 120.02018 0.66212 1.44829 ++ {0.0} {i.n} 0.0 0.3820 0 {} 0 0 0 96 {29.H} 7.83714 0.04037 0.08103 ++ {0.0} {i.h} {} 58.09770 0.88704 1.79793 ++ {0.0} {i-1.ca} {29.N} 119.28061 0.84275 2.26575 ++ {0.0} {i.n} 0.0 0.5391 0 {} 0 0 0 97 {7.H} 7.83145 0.04037 0.08103 ++ {0.0} {i.h} {6.CA} 58.54545 0.88704 1.79793 ++ {0.0} {i-1.ca} {7.N} 120.40109 0.84275 2.26575 ++ {0.0} {i.n} 0.0 0.5391 0 {} 0 0 0 98 {7.H} 7.83120 0.03461 0.06714 ++ {0.0} {i.h} {6.CB} 30.05393 0.61047 1.35611 ++ {0.0} {i-1.cb} {7.N} 120.38802 0.65827 1.29472 ++ {0.0} {i.n} 0.0 0.2566 0 {} 0 0 0 99 {} 8.41690 0.05542 0.07081 ++ {0.0} {i.h} {} 32.03452 0.42565 1.49398 ++ {0.0} {i-1.cb} {} 121.26504 0.59869 0.94339 ++ {0.0} {i.n} 0.0 0.0997 0 {} 0 0 0 100 {} 8.41093 0.04957 0.07795 ++ {0.0} {i.h} {} 63.20587 0.79881 1.47053 ++ {0.0} {i-1.ca} {} 121.27077 0.65062 1.15123 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 0 0 101 {} 8.45186 0.04957 0.08908 ++ {0.0} {i.h} {} 56.50100 0.79880 1.65400 ++ {0.0} {i-1.ca} {} 121.51614 0.65060 1.25600 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 0 0 102 {} 8.44947 0.04957 0.08908 ++ {0.0} {i.h} {} 29.34238 0.79881 1.65375 ++ {0.0} {i-1.cb} {} 121.50874 0.65062 1.25555 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2805.810 Hz . . . 4.788 . . 30871 4 2 . . H 1 H . . 8000 Hz . . . 4.788 . . 30871 4 3 . . N 15 N 1 . 1864.58398437 Hz . . . 119.153 . . 30871 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _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 ; label dataset sw sf 1H C13 20191213_cHSQC.nv 4202.82373047 10553.9335937 599.607971191 150.776000977 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 4.91223 0.03682 0.05260 ++ {0.0} {} {} 53.43360 0.30884 0.13983 ++ {0.0} {} 0.0 -0.1282 0 {} 0 0 0 1 {} 4.88014 0.02202 0.00605 ++ {0.0} {} {} 53.48859 0.14017 0.01343 ++ {0.0} {} 0.0 -0.1187 0 {} 0 0 0 2 {} 4.86352 0.02972 0.03443 ++ {0.0} {} {} 53.23970 0.19074 0.20908 ++ {0.0} {} 0.0 0.2659 0 {} 0 0 0 3 {} 4.85117 0.03316 0.02286 ++ {0.0} {} {} 52.49324 0.27411 0.19657 ++ {0.0} {} 0.0 0.1621 0 {} 0 0 0 4 {} 4.82881 0.01686 0.02262 ++ {0.0} {} {} 53.46815 0.21579 0.28581 ++ {0.0} {} 0.0 0.3962 0 {} 0 0 0 5 {} 4.82256 0.03919 0.03062 ++ {0.0} {} {} 43.45428 0.35111 0.21620 ++ {0.0} {} 0.0 -0.1581 0 {} 0 0 0 6 {} 4.81626 0.03157 0.00679 ++ {0.0} {} {} 57.47788 0.29361 0.05234 ++ {0.0} {} 0.0 0.1213 0 {} 0 0 0 7 {} 4.81795 0.02929 0.01196 ++ {0.0} {} {} 56.92217 0.17952 0.13714 ++ {0.0} {} 0.0 0.1262 0 {} 0 0 0 8 {} 4.60280 0.04663 0.03892 ++ {0.0} {} {} 60.75348 0.22556 0.18441 ++ {0.0} {} 0.0 0.1836 0 {} 0 0 0 9 {} 4.58666 0.04645 0.05126 ++ {0.0} {} {} 55.67798 0.21624 0.24441 ++ {0.0} {} 0.0 0.2651 0 {} 0 0 0 10 {} 4.51508 0.04187 0.04275 ++ {0.0} {} {} 56.95152 0.24039 0.24508 ++ {0.0} {} 0.0 0.2326 0 {} 0 0 0 11 {} 4.43983 0.03797 0.06086 ++ {0.0} {} {} 63.24577 0.25532 0.39005 ++ {0.0} {} 0.0 0.6482 0 {} 0 0 0 12 {} 4.42146 0.07304 0.03996 ++ {0.0} {} {} 56.22661 0.37118 0.07841 ++ {0.0} {} 0.0 -0.1219 0 {} 0 0 0 13 {} 4.41320 0.05562 0.01583 ++ {0.0} {} {} 44.83348 0.24711 0.02749 ++ {0.0} {} 0.0 -0.1182 0 {} 0 0 0 14 {} 4.37699 0.04993 0.06296 ++ {0.0} {} {} 55.09695 0.24989 0.31302 ++ {0.0} {} 0.0 0.3326 0 {} 0 0 0 15 {} 4.36083 0.04051 0.02513 ++ {0.0} {} {} 63.72216 0.31641 0.19289 ++ {0.0} {} 0.0 0.1493 0 {} 0 0 0 16 {} 4.33330 0.05417 0.09374 ++ {0.0} {} {} 56.18301 0.38409 0.83297 ++ {0.0} {} 0.0 1.3305 0 {} 0 0 0 17 {} 4.30797 0.03135 0.09592 ++ {0.0} {} {} 56.59163 0.36844 0.52635 ++ {0.0} {} 0.0 0.6250 0 {} 0 0 0 18 {} 4.29670 0.03751 0.04044 ++ {0.0} {} {} 65.17236 0.25814 0.27934 ++ {0.0} {} 0.0 0.2490 0 {} 0 0 0 19 {} 4.26543 0.04552 0.03642 ++ {0.0} {} {} 68.51218 0.22779 0.17581 ++ {0.0} {} 0.0 -0.1758 0 {} 0 0 0 20 {} 4.25158 0.02401 0.08508 ++ {0.0} {} {} 57.48290 0.29498 0.44574 ++ {0.0} {} 0.0 0.5604 0 {} 0 0 0 21 {} 4.25243 0.05341 0.13381 ++ {0.0} {} {} 56.90120 0.42006 0.97750 ++ {0.0} {} 0.0 1.2819 0 {} 0 0 0 22 {} 4.23954 0.06838 0.09769 ++ {0.0} {} {} 56.47538 0.26317 0.37596 ++ {0.0} {} 0.0 0.5471 0 {} 0 0 0 23 {} 4.22117 0.04671 0.05216 ++ {0.0} {} {} 59.73098 0.23390 0.25996 ++ {0.0} {} 0.0 0.2641 0 {} 0 0 0 24 {} 4.21685 0.02379 0.07060 ++ {0.0} {} {} 58.30964 0.30224 0.41873 ++ {0.0} {} 0.0 0.3796 0 {} 0 0 0 25 {} 4.21084 0.10854 0.13395 ++ {0.0} {} {} 59.28806 0.26927 0.37162 ++ {0.0} {} 0.0 0.3761 0 {} 0 0 0 26 {} 4.18109 0.04378 0.05833 ++ {0.0} {} {} 58.57144 0.13370 0.47850 ++ {0.0} {} 0.0 0.3585 0 {} 0 0 0 27 {} 4.17340 0.10554 0.14160 ++ {0.0} {} {} 59.19146 0.30931 0.39991 ++ {0.0} {} 0.0 0.3801 0 {} 0 0 0 28 {} 4.16412 0.04793 0.05964 ++ {0.0} {} {} 60.39375 0.32379 0.39177 ++ {0.0} {} 0.0 0.3249 0 {} 0 0 0 29 {} 4.15444 0.05433 0.09564 ++ {0.0} {} {} 58.24161 0.30193 0.65811 ++ {0.0} {} 0.0 0.5606 0 {} 0 0 0 30 {} 4.15962 0.03841 0.07475 ++ {0.0} {} {} 57.45896 0.22585 0.46508 ++ {0.0} {} 0.0 1.5990 0 {} 0 0 0 31 {} 4.09660 0.04587 0.11272 ++ {0.0} {} {} 58.82261 0.27623 0.65259 ++ {0.0} {} 0.0 0.9506 0 {} 0 0 0 32 {} 4.07497 0.05381 0.09769 ++ {0.0} {} {} 58.35983 0.29059 0.52635 ++ {0.0} {} 0.0 0.6013 0 {} 0 0 0 33 {} 4.06259 0.04378 0.05298 ++ {0.0} {} {} 56.90139 0.24378 0.28936 ++ {0.0} {} 0.0 0.2892 0 {} 0 0 0 34 {} 4.04931 0.04125 0.05267 ++ {0.0} {} {} 60.10938 0.24725 0.33068 ++ {0.0} {} 0.0 0.3496 0 {} 0 0 0 35 {} 4.02391 0.04264 0.03737 ++ {0.0} {} {} 59.44318 0.23524 0.20507 ++ {0.0} {} 0.0 0.1955 0 {} 0 0 0 36 {} 4.02627 0.05066 0.08459 ++ {0.0} {} {} 58.92593 0.25929 0.41258 ++ {0.0} {} 0.0 0.7394 0 {} 0 0 0 37 {} 4.00637 0.04301 0.05552 ++ {0.0} {} {} 58.35807 0.22580 0.29518 ++ {0.0} {} 0.0 0.3676 0 {} 0 0 0 38 {} 3.89005 0.03989 0.03288 ++ {0.0} {} {} 66.94792 0.22082 0.17615 ++ {0.0} {} 0.0 0.1823 0 {} 0 0 0 39 {} 3.89038 0.06256 0.09585 ++ {0.0} {} {} 50.79849 0.30724 0.46051 ++ {0.0} {} 0.0 0.5908 0 {} 0 0 0 40 {} 3.88120 0.04390 0.05873 ++ {0.0} {} {} 59.47850 0.26586 0.34690 ++ {0.0} {} 0.0 0.3511 0 {} 0 0 0 41 {} 3.84045 0.04814 0.06024 ++ {0.0} {} {} 59.24419 0.26145 0.33506 ++ {0.0} {} 0.0 0.3034 0 {} 0 0 0 42 {} 3.82349 0.04620 0.05346 ++ {0.0} {} {} 60.18417 0.10905 0.27795 ++ {0.0} {} 0.0 0.2797 0 {} 0 0 0 43 {} 3.81650 0.04672 0.03659 ++ {0.0} {} {} 60.48402 0.11403 0.19907 ++ {0.0} {} 0.0 0.1749 0 {} 0 0 0 44 {} 3.80176 0.03216 0.03938 ++ {0.0} {} {} 50.83506 0.23389 0.11228 ++ {0.0} {} 0.0 0.1441 0 {} 0 0 0 45 {} 3.78272 0.03415 0.08948 ++ {0.0} {} {} 43.68492 0.25291 0.48188 ++ {0.0} {} 0.0 -1.6345 0 {} 0 0 0 46 {} 3.72016 0.06161 0.03298 ++ {0.0} {} {} 44.83574 0.25578 0.08458 ++ {0.0} {} 0.0 -0.1295 0 {} 0 0 0 47 {} 3.69907 0.04817 0.07343 ++ {0.0} {} {} 50.73568 0.24791 0.35762 ++ {0.0} {} 0.0 0.4974 0 {} 0 0 0 48 {} 3.33005 0.05314 0.04790 ++ {0.0} {} {} 43.35382 0.31141 0.25215 ++ {0.0} {} 0.0 -0.1792 0 {} 0 0 0 49 {} 3.24198 0.04766 0.04701 ++ {0.0} {} {} 43.10894 0.09358 0.09162 ++ {0.0} {} 0.0 -0.2214 0 {} 0 0 0 50 {} 3.21987 0.12412 0.12052 ++ {0.0} {} {} 43.04863 0.15304 0.15209 ++ {0.0} {} 0.0 -0.2183 0 {} 0 0 0 51 {} 3.21191 0.09889 0.08897 ++ {0.0} {} {} 44.01071 0.26317 0.37596 ++ {0.0} {} 0.0 0.2009 0 {} 0 0 0 52 {} 3.21131 0.09491 0.08463 ++ {0.0} {} {} 42.86525 0.26317 0.37596 ++ {0.0} {} 0.0 -0.2020 0 {} 0 0 0 53 {} 3.20575 0.06604 0.19946 ++ {0.0} {} {} 43.43166 0.28323 0.58024 ++ {0.0} {} 0.0 6.1455 0 {} 0 0 0 54 {} 2.77586 0.04278 0.06529 ++ {0.0} {} {} 40.90013 0.23464 0.34322 ++ {0.0} {} 0.0 0.4713 0 {} 0 0 0 55 {} 2.73135 0.04838 0.03109 ++ {0.0} {} {} 43.00541 0.24039 0.16549 ++ {0.0} {} 0.0 0.1564 0 {} 0 0 0 56 {} 2.65316 0.04734 0.06763 ++ {0.0} {} {} 31.99654 0.25403 0.36716 ++ {0.0} {} 0.0 0.4833 0 {} 0 0 0 57 {} 2.59844 0.04734 0.06763 ++ {0.0} {} {} 31.99272 0.25297 0.36284 ++ {0.0} {} 0.0 0.4734 0 {} 0 0 0 58 {} 2.57582 0.06571 0.06043 ++ {0.0} {} {} 37.12251 0.26383 0.24164 ++ {0.0} {} 0.0 0.2024 0 {} 0 0 0 59 {} 2.54581 0.07891 0.11272 ++ {0.0} {} {} 34.13242 0.32893 0.55324 ++ {0.0} {} 0.0 1.0781 0 {} 0 0 0 60 {} 2.49640 0.05500 0.04099 ++ {0.0} {} {} 43.00292 0.25241 0.18724 ++ {0.0} {} 0.0 0.1659 0 {} 0 0 0 61 {} 2.45942 0.06708 0.06567 ++ {0.0} {} {} 35.07642 0.27042 0.26518 ++ {0.0} {} 0.0 0.2205 0 {} 0 0 0 62 {} 2.44467 0.03916 0.06488 ++ {0.0} {} {} 35.69407 0.25028 0.37579 ++ {0.0} {} 0.0 0.5758 0 {} 0 0 0 63 {} 2.43311 0.04568 0.13836 ++ {0.0} {} {} 33.60890 0.24223 0.47895 ++ {0.0} {} 0.0 1.2924 0 {} 0 0 0 64 {} 2.41867 0.08364 0.11949 ++ {0.0} {} {} 36.51456 0.34944 0.49919 ++ {0.0} {} 0.0 0.5863 0 {} 0 0 0 65 {} 2.42370 0.05786 0.08266 ++ {0.0} {} {} 36.24417 0.26317 0.37596 ++ {0.0} {} 0.0 0.4992 0 {} 0 0 0 66 {} 2.40411 0.04880 0.10006 ++ {0.0} {} {} 37.20298 0.25626 0.43725 ++ {0.0} {} 0.0 0.7757 0 {} 0 0 0 67 {} 2.39286 0.02398 0.03127 ++ {0.0} {} {} 32.20166 0.26054 0.14907 ++ {0.0} {} 0.0 -0.1440 0 {} 0 0 0 68 {} 2.38060 0.07698 0.21253 ++ {0.0} {} {} 33.95982 0.45963 0.83286 ++ {0.0} {} 0.0 1.9612 0 {} 0 0 0 69 {} 2.36530 0.06203 0.05281 ++ {0.0} {} {} 29.56492 0.27049 0.22810 ++ {0.0} {} 0.0 -0.1929 0 {} 0 0 0 70 {} 2.35642 0.06580 0.19205 ++ {0.0} {} {} 34.39669 0.30794 0.52038 ++ {0.0} {} 0.0 1.5655 0 {} 0 0 0 71 {} 2.31277 0.05963 0.04581 ++ {0.0} {} {} 28.91723 0.24009 0.18621 ++ {0.0} {} 0.0 -0.1715 0 {} 0 0 0 72 {} 2.29709 0.10514 0.20607 ++ {0.0} {} {} 36.42250 0.35666 0.71799 ++ {0.0} {} 0.0 1.6520 0 {} 0 0 0 73 {} 2.30018 0.05327 0.07007 ++ {0.0} {} {} 32.16143 0.22394 0.29869 ++ {0.0} {} 0.0 -0.3702 0 {} 0 0 0 74 {} 2.28697 0.02026 0.05129 ++ {0.0} {} {} 33.82971 0.25794 0.29307 ++ {0.0} {} 0.0 0.2810 0 {} 0 0 0 75 {} 2.27444 0.07677 0.08441 ++ {0.0} {} {} 37.11158 0.31725 0.34424 ++ {0.0} {} 0.0 0.2498 0 {} 0 0 0 76 {} 2.27292 0.03256 0.05767 ++ {0.0} {} {} 27.71708 0.19642 0.14724 ++ {0.0} {} 0.0 -0.1761 0 {} 0 0 0 77 {} 2.21053 0.02477 0.03918 ++ {0.0} {} {} 27.71625 0.19644 0.12896 ++ {0.0} {} 0.0 -0.1639 0 {} 0 0 0 78 {} 2.20404 0.05518 0.04659 ++ {0.0} {} {} 35.07685 0.23905 0.20440 ++ {0.0} {} 0.0 0.1870 0 {} 0 0 0 79 {} 2.18993 0.09855 0.16801 ++ {0.0} {} {} 28.51001 0.26657 0.52635 ++ {0.0} {} 0.0 -0.6083 0 {} 0 0 0 80 {} 2.14900 0.09264 0.19510 ++ {0.0} {} {} 29.44393 0.55274 0.95700 ++ {0.0} {} 0.0 -0.6833 0 {} 0 0 0 81 {} 2.14714 0.07627 0.12104 ++ {0.0} {} {} 28.81290 0.36844 0.52635 ++ {0.0} {} 0.0 -0.6246 0 {} 0 0 0 82 {} 2.13246 0.07427 0.14368 ++ {0.0} {} {} 30.40590 0.27440 0.53407 ++ {0.0} {} 0.0 -0.6259 0 {} 0 0 0 83 {} 2.11893 0.05295 0.09216 ++ {0.0} {} {} 28.31072 0.27766 0.38843 ++ {0.0} {} 0.0 -0.4727 0 {} 0 0 0 84 {} 2.12366 0.02150 0.04988 ++ {0.0} {} {} 17.08285 0.25699 0.51915 ++ {0.0} {} 0.0 -2.1958 0 {} 0 0 0 85 {} 2.08980 0.03832 0.01467 ++ {0.0} {} {} 27.85410 0.22220 0.05276 ++ {0.0} {} 0.0 -0.1302 0 {} 0 0 0 86 {} 2.07679 0.05928 0.07427 ++ {0.0} {} {} 32.49427 0.27183 0.35087 ++ {0.0} {} 0.0 -0.3278 0 {} 0 0 0 87 {} 2.06699 0.08260 0.20704 ++ {0.0} {} {} 29.82069 0.34303 0.82712 ++ {0.0} {} 0.0 -0.6935 0 {} 0 0 0 88 {} 2.05702 0.06838 0.09769 ++ {0.0} {} {} 30.58140 0.26317 0.37596 ++ {0.0} {} 0.0 -0.3321 0 {} 0 0 0 89 {} 2.05529 0.08302 0.04891 ++ {0.0} {} {} 31.07972 0.29368 0.25179 ++ {0.0} {} 0.0 -0.1276 0 {} 0 0 0 90 {} 2.03724 0.04722 0.08316 ++ {0.0} {} {} 27.49349 0.28787 0.47719 ++ {0.0} {} 0.0 -0.8087 0 {} 0 0 0 91 {} 2.02910 0.12584 0.22489 ++ {0.0} {} {} 30.01776 0.47798 1.02535 ++ {0.0} {} 0.0 -0.7121 0 {} 0 0 0 92 {} 2.02384 0.05087 0.04600 ++ {0.0} {} {} 32.86318 0.21525 0.18650 ++ {0.0} {} 0.0 0.1951 0 {} 0 0 0 93 {} 2.01377 0.07604 0.05391 ++ {0.0} {} {} 32.19711 0.29098 0.17793 ++ {0.0} {} 0.0 -0.1531 0 {} 0 0 0 94 {} 2.00414 0.06361 0.09449 ++ {0.0} {} {} 29.38115 0.39612 0.57738 ++ {0.0} {} 0.0 -0.4260 0 {} 0 0 0 95 {} 1.99270 0.05529 0.00619 ++ {0.0} {} {} 27.87669 0.25718 0.01770 ++ {0.0} {} 0.0 -0.1163 0 {} 0 0 0 96 {} 1.96995 0.05519 0.06882 ++ {0.0} {} {} 32.49120 0.32270 0.45625 ++ {0.0} {} 0.0 -0.3326 0 {} 0 0 0 97 {} 1.93733 0.07460 0.18689 ++ {0.0} {} {} 30.55573 0.53545 1.31108 ++ {0.0} {} 0.0 -0.7992 0 {} 0 0 0 98 {} 1.88665 0.05639 0.06359 ++ {0.0} {} {} 32.14709 0.25153 0.28281 ++ {0.0} {} 0.0 -0.2678 0 {} 0 0 0 99 {} 1.88420 0.06023 0.08041 ++ {0.0} {} {} 28.04236 0.23858 0.30889 ++ {0.0} {} 0.0 -0.3616 0 {} 0 0 0 100 {} 1.86864 0.07891 0.11272 ++ {0.0} {} {} 30.76859 0.46911 0.64349 ++ {0.0} {} 0.0 -0.5492 0 {} 0 0 0 101 {} 1.80900 0.04929 0.03992 ++ {0.0} {} {} 41.36620 0.23996 0.19813 ++ {0.0} {} 0.0 -0.1809 0 {} 0 0 0 102 {} 1.80861 0.11760 0.18266 ++ {0.0} {} {} 31.03970 0.38862 0.66312 ++ {0.0} {} 0.0 -0.7428 0 {} 0 0 0 103 {} 1.76264 0.05671 0.04676 ++ {0.0} {} {} 32.85760 0.21871 0.17255 ++ {0.0} {} 0.0 0.1823 0 {} 0 0 0 104 {} 1.75963 0.03227 0.02514 ++ {0.0} {} {} 26.97929 0.15201 0.09683 ++ {0.0} {} 0.0 0.1646 0 {} 0 0 0 105 {} 1.75217 0.09563 0.21268 ++ {0.0} {} {} 27.39246 0.32379 0.61641 ++ {0.0} {} 0.0 -1.1970 0 {} 0 0 0 106 {} 1.70160 0.17558 0.02300 ++ {0.0} {} {} 26.79008 0.16370 0.01680 ++ {0.0} {} 0.0 0.1178 0 {} 0 0 0 107 {} 1.65238 0.06377 0.06292 ++ {0.0} {} {} 28.00878 0.27571 0.27224 ++ {0.0} {} 0.0 -0.2226 0 {} 0 0 0 108 {} 1.64894 0.10162 0.18725 ++ {0.0} {} {} 27.20470 0.39835 0.62455 ++ {0.0} {} 0.0 -1.2646 0 {} 0 0 0 109 {} 1.60175 0.05237 0.04216 ++ {0.0} {} {} 41.35873 0.23905 0.19020 ++ {0.0} {} 0.0 -0.1749 0 {} 0 0 0 110 {} 1.48378 0.07150 0.01870 ++ {0.0} {} {} 27.07745 0.24071 0.03315 ++ {0.0} {} 0.0 -0.1188 0 {} 0 0 0 111 {} 1.45146 0.05348 0.06373 ++ {0.0} {} {} 26.46590 0.23911 0.28088 ++ {0.0} {} 0.0 -0.2976 0 {} 0 0 0 112 {} 1.24437 0.03623 0.00111 ++ {0.0} {} {} 21.53669 0.12039 0.00259 ++ {0.0} {} 0.0 -0.1142 0 {} 0 0 0 113 {} 1.24189 0.03228 0.10029 ++ {0.0} {} {} 21.81702 0.22866 0.37933 ++ {0.0} {} 0.0 1.1510 0 {} 0 0 0 114 {} 0.92083 0.02607 0.05155 ++ {0.0} {} {} 24.64457 0.21525 0.41969 ++ {0.0} {} 0.0 1.6574 0 {} 0 0 0 115 {} 0.88468 0.03080 0.05961 ++ {0.0} {} {} 23.45894 0.25037 0.44080 ++ {0.0} {} 0.0 1.6548 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 5 2 . . C 13 C-aliphatic . . 9649.310 Hz . . . 46.072 . . 30871 5 3 . . N 15 N 1 . 1399.997 Hz . . . 119.150 . . 30871 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 20191213_JR22_gc_co_nh_S.nv 2101.41186523 9649.31054687 1399.99694824 599.607971191 150.776992798 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.02976 0.05793 0.06988 ++ {0.0} {} {} 30.88165 0.70008 0.92058 ++ {0.0} {} {} 126.90813 0.47061 0.61884 ++ {0.0} {} 0.0 0.0559 0 {} 0 0 0 1 {} 8.03038 0.05583 0.08098 ++ {0.0} {} {} 27.03536 0.90887 1.42121 ++ {0.0} {} {} 126.92274 0.47396 0.70116 ++ {0.0} {} 0.0 0.0735 0 {} 0 0 0 2 {} 8.02609 0.03854 0.03055 ++ {0.0} {} {} 56.15929 0.85994 0.63802 ++ {0.0} {} {} 126.83932 0.53109 0.39403 ++ {0.0} {} 0.0 0.0304 0 {} 0 0 0 3 {} 8.02737 0.05494 0.08780 ++ {0.0} {} {} 43.40115 0.74541 1.58986 ++ {0.0} {} {} 126.88626 0.48865 0.99137 ++ {0.0} {} 0.0 0.1383 0 {} 0 0 0 4 {} 7.90028 0.03457 0.05157 ++ {0.0} {} {} 56.43379 0.76326 1.41641 ++ {0.0} {} {} 126.46824 0.51436 0.86034 ++ {0.0} {} 0.0 0.0907 0 {} 0 0 0 5 {} 7.90124 0.03507 0.08535 ++ {0.0} {} {44.CD} 43.56407 0.99249 1.94741 ++ {0.0} {} {} 126.47787 0.50207 1.44562 ++ {0.0} {} 0.0 0.5381 0 {} 0 0 0 6 {} 7.90023 0.03434 0.06256 ++ {0.0} {} {} 30.72467 0.75218 1.81126 ++ {0.0} {} {} 126.48371 0.50621 1.26878 ++ {0.0} {} 0.0 0.2138 0 {} 0 0 0 7 {} 7.89987 0.03554 0.07498 ++ {0.0} {} {44.CG} 27.05176 0.85333 1.70185 ++ {0.0} {} {} 126.48734 0.49961 1.26862 ++ {0.0} {} 0.0 0.2700 0 {} 0 0 0 8 {} 8.37243 0.04333 0.06371 ++ {0.0} {} {4.CD} 43.26409 0.68448 1.03036 ++ {0.0} {} {} 123.14576 0.79698 1.25152 ++ {0.0} {} 0.0 0.0774 0 {} 0 0 0 9 {} 8.70198 0.02874 0.03078 ++ {0.0} {} {} 36.20994 0.78471 0.83605 ++ {0.0} {} {} 123.15211 0.57913 0.61702 ++ {0.0} {} 0.0 0.0409 0 {} 0 0 0 10 {} 8.37754 0.02841 0.02480 ++ {0.0} {} {} 31.06308 0.94837 0.78318 ++ {0.0} {} {} 123.13084 0.68945 0.56936 ++ {0.0} {} 0.0 0.0326 0 {} 0 0 0 11 {} 8.37827 0.03255 0.03344 ++ {0.0} {} {4.CG} 27.06101 1.00275 1.03737 ++ {0.0} {} {} 123.09815 0.71854 0.74445 ++ {0.0} {} 0.0 0.0397 0 {} 0 0 0 12 {} 8.28042 0.03450 0.02139 ++ {0.0} {} {} 59.46359 0.83379 0.32010 ++ {0.0} {} {} 122.63612 0.50615 0.19431 ++ {0.0} {} 0.0 0.0237 0 {} 0 0 0 13 {} 8.29004 0.03944 0.06158 ++ {0.0} {} {32.CD} 43.44072 0.79222 1.41454 ++ {0.0} {} {} 122.61199 0.47703 0.74675 ++ {0.0} {} 0.0 0.0881 0 {} 0 0 0 14 {} 8.28753 0.03424 0.03867 ++ {0.0} {} {} 30.63251 0.81004 0.95767 ++ {0.0} {} {} 122.63088 0.47623 0.56302 ++ {0.0} {} 0.0 0.0468 0 {} 0 0 0 15 {} 8.28542 0.02984 0.03179 ++ {0.0} {} {32.CG} 28.54443 0.91142 0.98082 ++ {0.0} {} {} 122.62577 0.49853 0.53649 ++ {0.0} {} 0.0 0.0414 0 {} 0 0 0 16 {} 8.38141 0.02816 0.04644 ++ {0.0} {} {} 66.99545 0.85218 1.66805 ++ {0.0} {} {} 122.40806 0.65901 1.16949 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0 17 {} 8.40431 0.02782 0.01275 ++ {0.0} {} {} 38.75271 0.73829 0.35056 ++ {0.0} {} {} 122.28815 0.68100 0.32336 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0 18 {} 8.38436 0.03413 0.05492 ++ {0.0} {} {27.CG2} 21.68558 0.77952 1.64813 ++ {0.0} {} {} 122.38647 0.66212 1.18755 ++ {0.0} {} 0.0 0.1321 0 {} 0 0 0 19 {} 8.28319 0.03423 0.05652 ++ {0.0} {} {33.CA} 56.91735 0.69193 1.20808 ++ {0.0} {} {} 121.86776 0.55703 1.13098 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0 20 {} 8.45883 0.01484 0.03433 ++ {0.0} {} {} 36.38804 0.71171 0.73961 ++ {0.0} {} {} 122.05336 0.85553 0.90686 ++ {0.0} {} 0.0 0.0398 0 {} 0 0 0 21 {} 8.21060 0.06838 0.09769 ++ {0.0} {} {} 36.45464 0.75822 1.02209 ++ {0.0} {} {} 121.90366 0.23099 0.68502 ++ {0.0} {} 0.0 0.0587 0 {} 0 0 0 22 {} 8.26735 0.06493 0.09232 ++ {0.0} {} {} 33.89730 0.72711 1.06866 ++ {0.0} {} {} 122.00718 0.99656 1.37221 ++ {0.0} {} 0.0 0.0722 0 {} 0 0 0 23 {} 8.47892 0.01181 0.01228 ++ {0.0} {} {} 56.43920 0.76707 0.36486 ++ {0.0} {} {} 121.71159 0.86569 0.40710 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0 24 {} 8.42398 0.01829 0.03668 ++ {0.0} {} {} 56.75436 0.78936 0.69718 ++ {0.0} {} {} 121.65388 1.05488 0.95307 ++ {0.0} {} 0.0 0.0343 0 {} 0 0 0 25 {} 8.20915 0.01578 0.02254 ++ {0.0} {} {} 56.73312 0.83659 0.02340 ++ {0.0} {} {} 121.73070 0.88041 0.02458 ++ {0.0} {} 0.0 0.0194 0 {} 0 0 0 26 {} 8.24773 0.04088 0.04079 ++ {0.0} {} {} 56.14971 0.93524 0.93212 ++ {0.0} {} {} 121.69691 0.88562 0.88282 ++ {0.0} {} 0.0 0.0381 0 {} 0 0 0 27 {} 8.25021 0.04266 0.10028 ++ {0.0} {} {32.CD} 43.36315 0.70515 1.53259 ++ {0.0} {} {} 121.58785 0.54838 1.21221 ++ {0.0} {} 0.0 0.1738 0 {} 0 0 0 28 {} 8.47754 0.02498 0.02752 ++ {0.0} {} {} 43.27055 0.70364 0.78254 ++ {0.0} {} {} 121.69268 0.71315 0.79350 ++ {0.0} {} 0.0 0.0431 0 {} 0 0 0 29 {} 8.28204 0.03758 0.12775 ++ {0.0} {} {33.CB} 36.54161 1.05650 1.90196 ++ {0.0} {} {} 121.84943 0.57002 1.57070 ++ {0.0} {} 0.0 0.2137 0 {} 0 0 0 30 {} 8.41940 0.04647 0.08860 ++ {0.0} {} {} 36.26986 0.71635 1.04946 ++ {0.0} {} {} 121.79602 0.87341 1.51073 ++ {0.0} {} 0.0 0.0715 0 {} 0 0 0 31 {} 8.62033 0.06801 0.02526 ++ {0.0} {} {} 34.00829 0.84947 0.52989 ++ {0.0} {} {} 121.57979 0.97406 0.63322 ++ {0.0} {} 0.0 0.0278 0 {} 0 0 0 32 {} 8.47343 0.02630 0.03757 ++ {0.0} {} {} 33.80122 0.69597 0.79374 ++ {0.0} {} {} 121.62789 0.91007 1.02465 ++ {0.0} {} 0.0 0.0445 0 {} 0 0 0 33 {} 8.24959 0.03676 0.06731 ++ {0.0} {} {} 31.14144 0.89003 1.49896 ++ {0.0} {} {} 121.59808 0.57055 0.96960 ++ {0.0} {} 0.0 0.0812 0 {} 0 0 0 34 {} 8.25344 0.04629 0.06561 ++ {0.0} {} {32.CG} 27.20943 0.70099 1.06175 ++ {0.0} {} {} 121.59039 0.57411 0.95657 ++ {0.0} {} 0.0 0.0788 0 {} 0 0 0 35 {} 8.19414 0.03293 0.05538 ++ {0.0} {} {} 58.98396 0.82403 1.67587 ++ {0.0} {} {} 121.16512 0.47845 0.85552 ++ {0.0} {} 0.0 0.1231 0 {} 0 0 0 36 {} 8.40268 0.03516 0.01624 ++ {0.0} {} {} 50.77225 0.75441 0.32989 ++ {0.0} {} {} 121.18963 0.51013 0.22307 ++ {0.0} {} 0.0 0.0245 0 {} 0 0 0 37 {} 8.36014 0.03491 0.13231 ++ {0.0} {} {31.CD} 43.43361 0.79038 1.89993 ++ {0.0} {} {} 121.37975 0.60777 1.51787 ++ {0.0} {} 0.0 0.2824 0 {} 0 0 0 38 {} 8.44090 0.07999 0.09799 ++ {0.0} {} {} 33.84046 0.70475 0.97231 ++ {0.0} {} {} 121.34560 0.76949 1.08912 ++ {0.0} {} 0.0 0.0617 0 {} 0 0 0 39 {} 8.19405 0.03742 0.10418 ++ {0.0} {} {12.CG} 34.14917 0.82642 1.85440 ++ {0.0} {} {} 121.17405 0.47775 1.22163 ++ {0.0} {} 0.0 0.3215 0 {} 0 0 0 40 {} 8.40135 0.03539 0.03596 ++ {0.0} {} {} 32.08285 1.06908 1.10653 ++ {0.0} {} {} 121.28111 0.69109 0.70395 ++ {0.0} {} 0.0 0.0390 0 {} 0 0 0 41 {} 8.35907 0.03820 0.06724 ++ {0.0} {} {} 31.00497 0.87968 1.67969 ++ {0.0} {} {} 121.39102 0.55925 1.11080 ++ {0.0} {} 0.0 0.1137 0 {} 0 0 0 42 {} 8.35933 0.03736 0.07388 ++ {0.0} {} {31.CG} 27.38819 0.66099 1.20611 ++ {0.0} {} {} 121.37370 0.61650 1.25525 ++ {0.0} {} 0.0 0.1311 0 {} 0 0 0 43 {} 8.52003 0.03968 0.03385 ++ {0.0} {} {} 63.31894 0.64976 0.59380 ++ {0.0} {} {} 120.89281 0.56466 0.51603 ++ {0.0} {} 0.0 0.0352 0 {} 0 0 0 44 {} 7.78873 0.03909 0.06469 ++ {0.0} {} {} 60.14372 0.82703 1.61800 ++ {0.0} {} {} 120.83245 0.49206 0.89256 ++ {0.0} {} 0.0 0.1166 0 {} 0 0 0 45 {} 8.18049 0.01727 0.00061 ++ {0.0} {} {} 57.06285 0.98374 0.01079 ++ {0.0} {} {} 120.99872 0.80232 0.00877 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 46 {} 8.51733 0.03333 0.04578 ++ {0.0} {} {3.CD} 50.72000 0.78830 1.09863 ++ {0.0} {} {} 120.88601 0.55176 0.76897 ++ {0.0} {} 0.0 0.0631 0 {} 0 0 0 47 {} 7.78821 0.04017 0.09745 ++ {0.0} {} {25.CG} 37.13876 0.87438 1.89228 ++ {0.0} {} {} 120.82912 0.47511 1.12844 ++ {0.0} {} 0.0 0.2809 0 {} 0 0 0 48 {} 8.51796 0.03884 0.05114 ++ {0.0} {} {} 32.15108 0.81604 1.18758 ++ {0.0} {} {} 120.88631 0.53101 0.74660 ++ {0.0} {} 0.0 0.0644 0 {} 0 0 0 49 {} 8.51843 0.04277 0.07198 ++ {0.0} {} {3.CG} 27.53010 0.92174 1.58600 ++ {0.0} {} {} 120.89215 0.56562 1.03491 ++ {0.0} {} 0.0 0.0961 0 {} 0 0 0 50 {} 8.39304 0.02827 0.01187 ++ {0.0} {} {} 60.36991 0.55032 0.22980 ++ {0.0} {} {} 120.54205 0.60515 0.25269 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0 51 {} 8.23933 0.03087 0.06159 ++ {0.0} {} {} 59.00301 0.86480 1.58923 ++ {0.0} {} {} 120.44034 0.49117 0.78996 ++ {0.0} {} 0.0 0.0977 0 {} 0 0 0 52 {} 8.13309 0.03347 0.02760 ++ {0.0} {} {} 56.96567 0.95821 0.56799 ++ {0.0} {} {} 120.59997 0.73148 0.43209 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 53 {} 7.85676 0.03714 0.07270 ++ {0.0} {} {} 57.01979 0.98161 1.83983 ++ {0.0} {} {} 120.61680 0.62338 1.25113 ++ {0.0} {} 0.0 0.2064 0 {} 0 0 0 54 {} 8.09991 0.00615 0.00057 ++ {0.0} {} {} 56.67530 0.88156 0.03693 ++ {0.0} {} {} 120.66428 0.50539 0.02117 ++ {0.0} {} 0.0 0.0195 0 {} 0 0 0 55 {} 8.36878 0.03617 0.06338 ++ {0.0} {} {} 55.12576 0.86971 1.66979 ++ {0.0} {} {} 120.55792 0.62303 1.18736 ++ {0.0} {} 0.0 0.1290 0 {} 0 0 0 56 {} 8.46949 0.03049 0.07286 ++ {0.0} {} {} 38.38263 0.69599 1.65412 ++ {0.0} {} {} 120.70560 0.49746 1.20683 ++ {0.0} {} 0.0 0.2565 0 {} 0 0 0 57 {} 8.23866 0.03753 0.09001 ++ {0.0} {} {34.CG} 36.33051 0.64116 1.51388 ++ {0.0} {} {} 120.44238 0.79805 1.97996 ++ {0.0} {} 0.0 0.2714 0 {} 0 0 0 58 {} 8.13454 0.02547 0.11272 ++ {0.0} {} {20.CG} 36.50169 0.79033 1.47700 ++ {0.0} {} {} 120.65269 0.60564 1.15429 ++ {0.0} {} 0.0 0.1020 0 {} 0 0 0 59 {} 8.07489 0.01894 0.02999 ++ {0.0} {} {} 36.49509 0.74846 0.44046 ++ {0.0} {} {} 120.54228 0.63999 0.37663 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 60 {} 7.85785 0.03707 0.12751 ++ {0.0} {} {} 36.48756 0.79923 1.78145 ++ {0.0} {} {} 120.61797 0.63161 1.37137 ++ {0.0} {} 0.0 0.5625 0 {} 0 0 0 61 {} 8.39038 0.03381 0.08400 ++ {0.0} {} {} 35.59581 1.03741 1.49293 ++ {0.0} {} {} 120.48971 0.51826 1.29836 ++ {0.0} {} 0.0 0.2828 0 {} 0 0 0 62 {} 8.36966 0.03916 0.09949 ++ {0.0} {} {43.CB} 34.10659 0.96626 1.70223 ++ {0.0} {} {} 120.56647 0.66260 1.45101 ++ {0.0} {} 0.0 0.3477 0 {} 0 0 0 63 {} 8.09156 0.03490 0.04255 ++ {0.0} {} {} 59.19182 0.79476 0.99265 ++ {0.0} {} {} 120.25169 0.72152 0.92232 ++ {0.0} {} 0.0 0.0510 0 {} 0 0 0 64 {} 8.08993 0.03529 0.07816 ++ {0.0} {} {} 43.58949 0.99536 1.91866 ++ {0.0} {} {} 120.18509 0.62312 1.38859 ++ {0.0} {} 0.0 0.3628 0 {} 0 0 0 65 {} 7.82192 0.03328 0.05963 ++ {0.0} {} {6.CD} 43.30547 0.71579 1.57536 ++ {0.0} {} {} 120.38977 0.46459 0.84634 ++ {0.0} {} 0.0 0.1425 0 {} 0 0 0 66 {} 8.51363 0.03531 0.07753 ++ {0.0} {} {14.CG} 35.64995 0.80863 1.83206 ++ {0.0} {} {} 120.07262 0.45460 1.05508 ++ {0.0} {} 0.0 0.3024 0 {} 0 0 0 67 {} 8.09000 0.03443 0.06060 ++ {0.0} {} {} 29.94141 0.84578 1.77698 ++ {0.0} {} {} 120.19270 0.62500 1.23724 ++ {0.0} {} 0.0 0.1647 0 {} 0 0 0 68 {} 7.82283 0.02722 0.04284 ++ {0.0} {} {} 29.95619 0.78963 1.34344 ++ {0.0} {} {} 120.35080 0.47259 0.72783 ++ {0.0} {} 0.0 0.0832 0 {} 0 0 0 69 {} 8.09186 0.03304 0.05533 ++ {0.0} {} {} 27.12795 0.79311 1.54052 ++ {0.0} {} {} 120.26245 0.61361 1.15786 ++ {0.0} {} 0.0 0.1263 0 {} 0 0 0 70 {} 7.82267 0.02868 0.04948 ++ {0.0} {} {6.CG} 27.21889 0.67111 1.04529 ++ {0.0} {} {} 120.40820 0.64367 1.18798 ++ {0.0} {} 0.0 0.0865 0 {} 0 0 0 71 {} 8.08358 0.03118 0.03526 ++ {0.0} {} {} 60.53344 0.95060 1.10915 ++ {0.0} {} {} 120.04008 0.43564 0.50734 ++ {0.0} {} 0.0 0.0458 0 {} 0 0 0 72 {} 8.51419 0.03598 0.05301 ++ {0.0} {} {} 59.36038 0.68465 1.15610 ++ {0.0} {} {} 120.04703 0.45819 0.74663 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0 73 {} 8.29664 0.03461 0.05584 ++ {0.0} {} {} 58.34491 0.70333 1.20312 ++ {0.0} {} {} 119.89647 0.67421 1.13706 ++ {0.0} {} 0.0 0.0963 0 {} 0 0 0 74 {} 8.26957 0.03775 0.03120 ++ {0.0} {} {} 45.53662 0.96171 0.82127 ++ {0.0} {} {} 119.82076 0.58803 0.50216 ++ {0.0} {} 0.0 0.0334 0 {} 0 0 0 75 {} 8.29655 0.03667 0.07892 ++ {0.0} {} {} 34.26250 0.71744 1.82989 ++ {0.0} {} {} 119.91074 0.62912 1.35218 ++ {0.0} {} 0.0 0.2807 0 {} 0 0 0 76 {} 8.41831 0.03249 0.04209 ++ {0.0} {} {} 65.21957 0.73869 0.98828 ++ {0.0} {} {} 119.42712 0.51359 0.68712 ++ {0.0} {} 0.0 0.0578 0 {} 0 0 0 77 {} 8.48164 0.03213 0.03069 ++ {0.0} {} {} 63.75765 0.70468 0.64833 ++ {0.0} {} {} 119.49580 0.68510 0.63104 ++ {0.0} {} 0.0 0.0354 0 {} 0 0 0 78 {} 8.01579 0.03470 0.07329 ++ {0.0} {} {} 59.25664 0.69051 1.49940 ++ {0.0} {} {} 119.40760 0.50797 1.08556 ++ {0.0} {} 0.0 0.1576 0 {} 0 0 0 79 {} 8.34789 0.03517 0.06633 ++ {0.0} {} {} 58.33766 0.69813 1.52246 ++ {0.0} {} {} 119.43856 0.53228 1.08897 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0 80 {} 8.47822 0.03180 0.04372 ++ {0.0} {} {} 50.86476 0.70353 0.89112 ++ {0.0} {} {} 119.48668 0.77386 0.99302 ++ {0.0} {} 0.0 0.0522 0 {} 0 0 0 81 {} 8.41944 0.03264 0.04827 ++ {0.0} {} {} 50.96613 0.80967 1.32362 ++ {0.0} {} {} 119.41392 0.53269 0.79737 ++ {0.0} {} 0.0 0.0751 0 {} 0 0 0 82 {} 7.82963 0.03355 0.05866 ++ {0.0} {} {} 41.34221 0.69379 1.47551 ++ {0.0} {} {} 119.49104 0.66583 1.21607 ++ {0.0} {} 0.0 0.1516 0 {} 0 0 0 83 {} 8.07465 0.02113 0.02029 ++ {0.0} {} {} 34.14640 0.86293 0.36170 ++ {0.0} {} {} 119.44119 0.53078 0.22248 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0 84 {} 8.34942 0.03489 0.09385 ++ {0.0} {} {40.CG} 33.60425 0.89230 1.88093 ++ {0.0} {} {} 119.43034 0.52896 1.51517 ++ {0.0} {} 0.0 0.4667 0 {} 0 0 0 85 {} 8.01721 0.03368 0.07039 ++ {0.0} {} {11.CG} 32.85708 0.67745 1.87755 ++ {0.0} {} {} 119.41534 0.51217 1.24635 ++ {0.0} {} 0.0 0.2709 0 {} 0 0 0 86 {} 8.48123 0.03279 0.04786 ++ {0.0} {} {} 32.21587 0.77902 1.13276 ++ {0.0} {} {} 119.49618 0.72102 1.04245 ++ {0.0} {} 0.0 0.0673 0 {} 0 0 0 87 {} 8.42035 0.03769 0.05287 ++ {0.0} {} {} 32.18224 0.79983 1.34090 ++ {0.0} {} {} 119.38863 0.51083 0.77898 ++ {0.0} {} 0.0 0.0806 0 {} 0 0 0 88 {} 8.41729 0.03455 0.05539 ++ {0.0} {} {} 27.89102 0.68465 1.15316 ++ {0.0} {} {} 119.37868 0.47094 0.76745 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0 89 {} 8.47845 0.03753 0.05657 ++ {0.0} {} {} 27.39062 0.73086 1.05484 ++ {0.0} {} {} 119.51461 0.75100 1.08473 ++ {0.0} {} 0.0 0.0687 0 {} 0 0 0 90 {} 7.82830 0.02584 0.04287 ++ {0.0} {} {} 24.54008 1.10804 1.58291 ++ {0.0} {} {} 119.51187 0.70774 1.17842 ++ {0.0} {} 0.0 0.1064 0 {} 0 0 0 91 {} 8.22993 0.03779 0.08059 ++ {0.0} {} {} 58.91589 0.71161 1.83227 ++ {0.0} {} {} 119.17777 0.65021 1.33691 ++ {0.0} {} 0.0 0.2462 0 {} 0 0 0 92 {} 7.97438 0.03693 0.06110 ++ {0.0} {} {} 58.43859 0.88649 1.98340 ++ {0.0} {} {} 119.11631 0.61390 1.22571 ++ {0.0} {} 0.0 0.1634 0 {} 0 0 0 93 {} 7.81177 0.03764 0.07225 ++ {0.0} {} {} 58.26598 0.71361 1.59462 ++ {0.0} {} {} 119.20012 0.62185 1.31326 ++ {0.0} {} 0.0 0.1851 0 {} 0 0 0 94 {} 7.79725 0.03329 0.05860 ++ {0.0} {} {} 55.65726 0.68758 1.34012 ++ {0.0} {} {} 119.07138 0.50178 0.98769 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0 95 {} 7.97105 0.03348 0.07493 ++ {0.0} {} {19.CD} 43.52003 1.03199 1.78532 ++ {0.0} {} {} 119.16644 0.66140 1.31950 ++ {0.0} {} 0.0 0.3218 0 {} 0 0 0 96 {} 8.23712 0.03229 0.08215 ++ {0.0} {} {7.CG} 37.06670 0.96325 1.87880 ++ {0.0} {} {} 119.12827 0.64604 1.34425 ++ {0.0} {} 0.0 0.3897 0 {} 0 0 0 97 {} 7.80959 0.03653 0.09139 ++ {0.0} {} {8.CG} 36.50622 0.93752 1.86970 ++ {0.0} {} {} 119.17381 0.64570 1.35044 ++ {0.0} {} 0.0 0.5122 0 {} 0 0 0 98 {} 8.22387 0.03347 0.07643 ++ {0.0} {} {7.CB} 34.12365 0.86775 1.85729 ++ {0.0} {} {} 119.22758 0.54016 1.34705 ++ {0.0} {} 0.0 0.3646 0 {} 0 0 0 99 {} 7.97569 0.03562 0.08465 ++ {0.0} {} {} 34.07005 0.91990 1.88172 ++ {0.0} {} {} 119.11713 0.61454 1.34940 ++ {0.0} {} 0.0 0.4274 0 {} 0 0 0 100 {} 7.96974 0.03071 0.05760 ++ {0.0} {} {} 30.60572 0.94839 1.73368 ++ {0.0} {} {} 119.16625 0.65790 1.21153 ++ {0.0} {} 0.0 0.1523 0 {} 0 0 0 101 {} 7.97052 0.03359 0.06070 ++ {0.0} {} {19.CG} 27.44192 0.66639 1.22958 ++ {0.0} {} {} 119.16315 0.65692 1.19393 ++ {0.0} {} 0.0 0.1444 0 {} 0 0 0 102 {} 8.40273 0.04461 0.03501 ++ {0.0} {} {} 60.50200 0.76715 0.54204 ++ {0.0} {} {} 118.84593 0.54572 0.38558 ++ {0.0} {} 0.0 0.0296 0 {} 0 0 0 103 {} 9.01176 0.03988 0.06068 ++ {0.0} {} {} 59.08516 0.97049 1.57435 ++ {0.0} {} {} 118.79837 0.66874 1.10730 ++ {0.0} {} 0.0 0.0956 0 {} 0 0 0 104 {} 7.87858 0.03540 0.06616 ++ {0.0} {} {} 59.01498 0.87820 1.75291 ++ {0.0} {} {} 118.80163 0.66836 1.23268 ++ {0.0} {} 0.0 0.1722 0 {} 0 0 0 105 {} 8.40245 0.03299 0.07738 ++ {0.0} {} {} 37.08442 1.02389 1.88926 ++ {0.0} {} {} 118.84264 0.56026 1.26229 ++ {0.0} {} 0.0 0.2431 0 {} 0 0 0 106 {} 7.87829 0.03379 0.08158 ++ {0.0} {} {15.CG} 34.08239 0.93189 1.89280 ++ {0.0} {} {} 118.78755 0.65523 1.31896 ++ {0.0} {} 0.0 0.4589 0 {} 0 0 0 107 {} 9.01144 0.03764 0.09105 ++ {0.0} {} {} 33.59349 0.95273 1.85585 ++ {0.0} {} {} 118.79893 0.65193 1.30164 ++ {0.0} {} 0.0 0.2983 0 {} 0 0 0 108 {} 7.98369 0.03524 0.08131 ++ {0.0} {} {39.CG} 36.22587 0.72929 1.89661 ++ {0.0} {} {} 118.45953 0.61406 1.28417 ++ {0.0} {} 0.0 0.3377 0 {} 0 0 0 109 {} 8.06771 0.03206 0.04855 ++ {0.0} {} {36.CG} 26.49090 0.75419 1.07741 ++ {0.0} {} {} 117.53139 0.43585 0.64401 ++ {0.0} {} 0.0 0.0733 0 {} 0 0 0 110 {} 8.25468 0.03356 0.05011 ++ {0.0} {} {} 60.19382 0.77945 1.44614 ++ {0.0} {} {} 117.30520 0.60873 1.09858 ++ {0.0} {} 0.0 0.0964 0 {} 0 0 0 111 {} 8.06788 0.02824 0.04198 ++ {0.0} {} {} 59.65764 0.94611 1.55699 ++ {0.0} {} {} 117.37002 0.69994 1.08881 ++ {0.0} {} 0.0 0.0775 0 {} 0 0 0 112 {} 7.88359 0.03031 0.05593 ++ {0.0} {} {} 58.78735 0.68442 1.43913 ++ {0.0} {} {} 117.35590 0.67726 1.21026 ++ {0.0} {} 0.0 0.1462 0 {} 0 0 0 113 {} 7.56560 0.03173 0.03639 ++ {0.0} {} {} 56.64568 0.90848 1.07087 ++ {0.0} {} {} 117.36204 0.67329 0.79776 ++ {0.0} {} 0.0 0.0466 0 {} 0 0 0 114 {} 8.06734 0.03012 0.06578 ++ {0.0} {} {36.CD} 43.38584 0.87833 1.93361 ++ {0.0} {} {} 117.36793 0.68698 1.30811 ++ {0.0} {} 0.0 0.2469 0 {} 0 0 0 115 {} 7.56241 0.03562 0.07400 ++ {0.0} {} {42.CD} 43.49648 0.87919 1.89028 ++ {0.0} {} {} 117.32449 0.64252 1.30591 ++ {0.0} {} 0.0 0.2844 0 {} 0 0 0 116 {} 8.25560 0.03607 0.08208 ++ {0.0} {} {26.CG} 35.05103 0.94520 1.83408 ++ {0.0} {} {} 117.28475 0.54254 1.28487 ++ {0.0} {} 0.0 0.3331 0 {} 0 0 0 117 {} 7.88352 0.03158 0.07235 ++ {0.0} {} {16.CG} 33.97734 0.78065 1.79695 ++ {0.0} {} {} 117.34669 0.66876 1.35079 ++ {0.0} {} 0.0 0.4200 0 {} 0 0 0 118 {} 7.56289 0.03323 0.05656 ++ {0.0} {} {} 30.61488 0.94538 1.67677 ++ {0.0} {} {} 117.33247 0.65855 1.13324 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 119 {} 8.06662 0.02740 0.05217 ++ {0.0} {} {} 29.66829 0.94975 1.35679 ++ {0.0} {} {} 117.38832 0.63178 1.17514 ++ {0.0} {} 0.0 0.1159 0 {} 0 0 0 120 {} 8.06563 0.03130 0.06403 ++ {0.0} {} {} 28.05676 0.91469 1.34529 ++ {0.0} {} {} 117.34405 0.67397 1.20429 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0 121 {} 7.56132 0.03053 0.05023 ++ {0.0} {} {42.CG} 27.51219 0.78920 1.49183 ++ {0.0} {} {} 117.31856 0.61108 1.12914 ++ {0.0} {} 0.0 0.1190 0 {} 0 0 0 122 {} 8.21915 0.02196 0.00026 ++ {0.0} {} {} 34.05749 0.92312 0.01241 ++ {0.0} {} {} 115.97124 0.55979 0.00753 ++ {0.0} {} 0.0 0.0193 0 {} 0 0 0 123 {} 7.44230 0.03469 0.06186 ++ {0.0} {} {} 58.43281 0.72717 1.48765 ++ {0.0} {} {} 114.59956 0.48375 0.87616 ++ {0.0} {} 0.0 0.1207 0 {} 0 0 0 124 {} 7.44300 0.03660 0.08596 ++ {0.0} {} {41.CG} 36.12800 0.86860 1.87400 ++ {0.0} {} {} 114.61000 0.48260 1.31100 ++ {0.0} {} 0.0 0.3417 0 {} 0 0 0 125 {} 7.52782 0.02361 0.03776 ++ {0.0} {} {} 57.45712 0.83115 1.29883 ++ {0.0} {} {} 112.05956 0.73232 1.15011 ++ {0.0} {} 0.0 0.0695 0 {} 0 0 0 126 {} 6.81537 0.02522 0.03313 ++ {0.0} {} {} 57.50692 1.05125 1.57788 ++ {0.0} {} {} 111.89182 0.71315 1.03498 ++ {0.0} {} 0.0 0.0608 0 {} 0 0 0 127 {} 6.86246 0.03083 0.03299 ++ {0.0} {} {} 56.13316 1.12109 1.17313 ++ {0.0} {} {} 111.86948 0.82038 0.86332 ++ {0.0} {} 0.0 0.0401 0 {} 0 0 0 128 {} 7.60355 0.03682 0.05260 ++ {0.0} {} {} 34.06796 1.03717 0.85567 ++ {0.0} {} {} 111.88609 0.80994 0.66537 ++ {0.0} {} 0.0 0.0325 0 {} 0 0 0 129 {} 7.53094 0.04016 0.05768 ++ {0.0} {} {} 34.13614 0.95934 1.65804 ++ {0.0} {} {} 111.92859 1.22638 1.90561 ++ {0.0} {} 0.0 0.0947 0 {} 0 0 0 130 {} 8.73399 0.02677 0.02187 ++ {0.0} {} {} 31.11216 0.93706 0.66620 ++ {0.0} {} {} 111.80228 0.54444 0.38707 ++ {0.0} {} 0.0 0.0297 0 {} 0 0 0 131 {} 8.74221 0.04125 0.03207 ++ {0.0} {} {} 27.23719 0.65564 0.56585 ++ {0.0} {} {} 111.83038 0.54428 0.46975 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 132 {} 7.68626 0.01833 0.00019 ++ {0.0} {} {} 58.36951 0.70090 0.00668 ++ {0.0} {} {} 111.71719 0.56038 0.00534 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 133 {} 7.63575 0.04009 0.01419 ++ {0.0} {} {} 58.44075 0.82167 0.17636 ++ {0.0} {} {} 111.51694 0.78959 0.16947 ++ {0.0} {} 0.0 0.0214 0 {} 0 0 0 134 {} 7.46326 0.02236 0.00185 ++ {0.0} {} {} 58.67336 1.05639 0.06938 ++ {0.0} {} {} 111.67506 0.63237 0.04153 ++ {0.0} {} 0.0 0.0198 0 {} 0 0 0 135 {} 8.74014 0.04509 0.06760 ++ {0.0} {} {} 43.43491 0.75960 1.06338 ++ {0.0} {} {} 111.74520 0.47287 0.66199 ++ {0.0} {} 0.0 0.0638 0 {} 0 0 0 136 {} 7.63356 0.01052 0.01840 ++ {0.0} {} {} 34.02057 0.83168 0.58160 ++ {0.0} {} {} 111.55934 1.21488 0.95752 ++ {0.0} {} 0.0 0.0294 0 {} 0 0 0 137 {} 6.82315 0.04168 0.06905 ++ {0.0} {} {} 34.05304 1.19234 1.79409 ++ {0.0} {} {} 111.59142 1.16007 1.86548 ++ {0.0} {} 0.0 0.1239 0 {} 0 0 0 138 {} 7.68647 0.02612 0.01022 ++ {0.0} {} {} 33.40069 0.72416 0.25785 ++ {0.0} {} {} 111.68905 0.61637 0.21947 ++ {0.0} {} 0.0 0.0233 0 {} 0 0 0 139 {} 7.54258 0.01312 0.02552 ++ {0.0} {} {} 58.85429 0.65058 0.56304 ++ {0.0} {} {} 111.25010 0.79816 0.69875 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 140 {} 7.50853 0.01523 0.02478 ++ {0.0} {} {} 58.95324 0.76477 0.42164 ++ {0.0} {} {} 111.13600 0.79062 0.43589 ++ {0.0} {} 0.0 0.0264 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic 2 . 4202.82373047 Hz . . . 4.77799987793 . . 30871 6 2 . . C 13 C-aliphatic 1 . 10553.9335937 Hz . . . 35.071 . . 30871 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _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 ; label dataset sw sf H1 C13 N15 hn_co_S.nv 2101.41186523 3015.40991211 1400.02099609 599.607971191 150.79699707 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.00901 0.08944 0.13381 ++ {0.0} {i.h} {} 175.37276 0.48103 1.12070 ++ {0.0} {i-1.c} {} 126.79329 0.52030 1.25569 ++ {0.0} {i.n} 0.0 0.3569 1 {} 0 0 0 1 {45.H} 7.90306 0.03071 0.08599 ++ {0.0} {i.h} {} 175.42981 0.42237 1.24003 ++ {0.0} {i-1.c} {45.N} 126.48893 0.48168 1.42507 ++ {0.0} {i.n} 0.0 1.3359 1 {} 0 0 0 2 {28.H} 8.38655 0.03361 0.08568 ++ {0.0} {i.h} {} 176.84322 0.62042 1.10039 ++ {0.0} {i-1.c} {28.N} 122.39569 0.64811 1.42107 ++ {0.0} {i.n} 0.0 0.6777 1 {} 0 0 0 3 {34.H} 8.28486 0.03050 0.06845 ++ {0.0} {i.h} {} 178.38545 0.48058 1.15255 ++ {0.0} {i-1.c} {34.N} 121.87205 0.46415 1.24983 ++ {0.0} {i.n} 0.0 0.6476 1 {} 0 0 0 4 {33.H} 8.25371 0.05173 0.12624 ++ {0.0} {i.h} {} 175.87021 0.68181 1.29357 ++ {0.0} {i-1.c} {33.N} 121.62546 0.72163 1.47093 ++ {0.0} {i.n} 0.0 0.2683 1 {} 0 0 0 5 {13.H} 8.19685 0.03305 0.08055 ++ {0.0} {i.h} {} 177.89915 0.45083 1.15627 ++ {0.0} {i-1.c} {13.N} 121.16534 0.47964 1.16349 ++ {0.0} {i.n} 0.0 0.4092 1 {} 0 0 0 6 {32.H} 8.36242 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {32.N} 121.39076 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 1 {} 0 0 0 7 {26.H} 7.79050 0.03752 0.08941 ++ {0.0} {i.h} {} 179.79912 0.44109 1.14786 ++ {0.0} {i-1.c} {26.N} 120.83767 0.47632 1.09536 ++ {0.0} {i.n} 0.0 0.3911 1 {} 0 0 0 8 {35.H} 8.24184 0.03586 0.13145 ++ {0.0} {i.h} {} 178.14612 0.58574 1.15923 ++ {0.0} {i-1.c} {35.N} 120.44875 0.48410 1.36023 ++ {0.0} {i.n} 0.0 0.5475 1 {} 0 0 0 9 {} 8.47306 0.03936 0.11272 ++ {0.0} {i.h} {} 176.97395 0.45039 1.20366 ++ {0.0} {i-1.c} {} 120.71071 0.76057 1.74286 ++ {0.0} {i.n} 0.0 0.5608 1 {} 0 0 0 10 {30.H} 8.39371 0.03484 0.11272 ++ {0.0} {i.h} {} 176.90903 0.58937 1.18760 ++ {0.0} {i-1.c} {30.N} 120.55648 0.74810 1.84307 ++ {0.0} {i.n} 0.0 0.7137 1 {} 0 0 0 11 {21.H} 8.14227 0.06114 0.08752 ++ {0.0} {i.h} {} 176.78694 0.55807 0.96176 ++ {0.0} {i-1.c} {21.N} 120.66824 0.58341 0.97233 ++ {0.0} {i.n} 0.0 0.1121 1 {} 0 0 0 12 {} 7.85922 0.03591 0.08783 ++ {0.0} {i.h} {} 176.51875 0.49608 1.16957 ++ {0.0} {i-1.c} {} 120.62064 0.61350 1.34115 ++ {0.0} {i.n} 0.0 0.7986 1 {} 0 0 0 13 {15.H} 8.51696 0.03306 0.08765 ++ {0.0} {i.h} {} 178.46527 0.55174 1.18674 ++ {0.0} {i-1.c} {15.N} 120.08404 0.45997 1.17752 ++ {0.0} {i.n} 0.0 0.7187 1 {} 0 0 0 14 {} 8.30127 0.03546 0.08335 ++ {0.0} {i.h} {} 178.73785 0.61222 1.23746 ++ {0.0} {i-1.c} {} 119.88460 0.67572 1.35756 ++ {0.0} {i.n} 0.0 0.5366 1 {} 0 0 0 15 {12.H} 8.02044 0.03347 0.07839 ++ {0.0} {i.h} {} 179.26366 0.41933 1.10240 ++ {0.0} {i-1.c} {12.N} 119.41124 0.49458 1.29067 ++ {0.0} {i.n} 0.0 0.7749 1 {} 0 0 0 16 {} 8.42201 0.03182 0.09883 ++ {0.0} {i.h} {} 178.87125 0.45040 1.32070 ++ {0.0} {i-1.c} {} 119.39654 0.48743 1.24637 ++ {0.0} {i.n} 0.0 0.5849 1 {} 0 0 0 17 {41.H} 8.35199 0.03436 0.09625 ++ {0.0} {i.h} {} 177.83534 0.57431 1.20236 ++ {0.0} {i-1.c} {41.N} 119.44176 0.54506 1.34312 ++ {0.0} {i.n} 0.0 0.8214 1 {} 0 0 0 18 {} 8.48257 0.03390 0.06537 ++ {0.0} {i.h} {} 177.25987 0.50534 1.16849 ++ {0.0} {i-1.c} {} 119.49915 0.75461 1.56075 ++ {0.0} {i.n} 0.0 0.3151 1 {} 0 0 0 19 {8.H} 8.23720 0.03877 0.11159 ++ {0.0} {i.h} {} 178.88480 0.45131 1.29794 ++ {0.0} {i-1.c} {8.N} 119.16825 0.67205 1.37149 ++ {0.0} {i.n} 0.0 1.1725 1 {} 0 0 0 20 {36.H} 7.97911 0.03521 0.08816 ++ {0.0} {i.h} {} 178.42538 0.56081 1.24825 ++ {0.0} {i-1.c} {36.N} 119.11570 0.60943 1.35114 ++ {0.0} {i.n} 0.0 0.7444 1 {} 0 0 0 21 {9.H} 7.81419 0.03056 0.08020 ++ {0.0} {i.h} {} 178.03625 0.71183 1.59512 ++ {0.0} {i-1.c} {9.N} 119.19617 0.57410 1.33769 ++ {0.0} {i.n} 0.0 0.7134 1 {} 0 0 0 22 {20.H} 7.97367 0.03602 0.08646 ++ {0.0} {i.h} {} 177.38872 0.42201 1.03107 ++ {0.0} {i-1.c} {20.N} 119.16600 0.65798 1.33641 ++ {0.0} {i.n} 0.0 0.6643 1 {} 0 0 0 23 {18.H} 7.79723 0.03250 0.08264 ++ {0.0} {i.h} {} 177.08522 0.45676 1.03107 ++ {0.0} {i-1.c} {18.N} 119.10398 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 1 {} 0 0 0 24 {16.H} 7.88070 0.03306 0.08177 ++ {0.0} {i.h} {} 179.56944 0.41179 1.09435 ++ {0.0} {i-1.c} {16.N} 118.79665 0.64131 1.30407 ++ {0.0} {i.n} 0.0 0.8080 1 {} 0 0 0 25 {} 9.01541 0.03784 0.07952 ++ {0.0} {i.h} {} 177.78856 0.54088 1.09232 ++ {0.0} {i-1.c} {} 118.80462 0.65812 1.24851 ++ {0.0} {i.n} 0.0 0.3066 1 {} 0 0 0 26 {11.H} 8.40592 0.03415 0.09984 ++ {0.0} {i.h} {} 177.29973 0.43716 1.19287 ++ {0.0} {i-1.c} {11.N} 118.84482 0.56888 1.33665 ++ {0.0} {i.n} 0.0 0.6245 1 {} 0 0 0 27 {40.H} 7.98720 0.03651 0.12083 ++ {0.0} {i.h} {} 179.42369 0.50572 1.18837 ++ {0.0} {i-1.c} {40.N} 118.46417 0.60307 1.35495 ++ {0.0} {i.n} 0.0 0.6669 1 {} 0 0 0 28 {} 8.07238 0.03292 0.07965 ++ {0.0} {i.h} {} 178.14125 0.58588 1.17608 ++ {0.0} {i-1.c} {} 117.55119 0.46383 1.18454 ++ {0.0} {i.n} 0.0 0.5508 1 {} 0 0 0 29 {33.H} 8.06900 0.03106 0.08659 ++ {0.0} {i.h} {} 179.69138 0.55313 1.14232 ++ {0.0} {i-1.c} {33.N} 117.34064 0.64173 1.32397 ++ {0.0} {i.n} 0.0 0.7171 1 {} 0 0 0 30 {17.H} 7.88594 0.03364 0.08452 ++ {0.0} {i.h} {} 179.52690 0.41603 1.22188 ++ {0.0} {i-1.c} {17.N} 117.35258 0.65820 1.33162 ++ {0.0} {i.n} 0.0 0.6781 1 {} 0 0 0 31 {27.H} 8.25999 0.03530 0.08847 ++ {0.0} {i.h} {} 177.79572 0.56410 1.14649 ++ {0.0} {i-1.c} {27.N} 117.28535 0.52980 1.24091 ++ {0.0} {i.n} 0.0 0.4953 1 {} 0 0 0 32 {43.H} 7.56485 0.03647 0.08792 ++ {0.0} {i.h} {} 177.53371 0.53941 1.17952 ++ {0.0} {i-1.c} {43.N} 117.33292 0.64350 1.32072 ++ {0.0} {i.n} 0.0 0.6851 1 {} 0 0 0 33 {42.H} 7.44473 0.03384 0.07923 ++ {0.0} {i.h} {} 176.91554 0.51976 1.15008 ++ {0.0} {i-1.c} {42.N} 114.62342 0.46549 1.16683 ++ {0.0} {i.n} 0.0 0.4665 1 {} 0 0 0 34 {} 8.74768 0.05619 0.03544 ++ {0.0} {i.h} {} 176.74423 0.43123 0.28957 ++ {0.0} {i-1.c} {} 111.83751 0.51371 0.34496 ++ {0.0} {i.n} 0.0 0.0449 1 {} 0 0 0 35 {} 8.09500 0.03411 0.09709 ++ {0.0} {i.h} {} 179.27408 0.44701 1.23563 ++ {0.0} {i-1.c} {} 120.16998 0.63427 1.47348 ++ {0.0} {i.n} 0.0 1.2444 1 {} 0 0 0 36 {} 8.28557 0.03546 0.09213 ++ {0.0} {i.h} {} 178.73785 0.61475 1.05748 ++ {0.0} {i-1.c} {} 122.55283 0.67572 1.48955 ++ {0.0} {i.n} 0.0 0.5366 1 {} 0 0 0 37 {5.H} 8.38326 0.05173 0.15781 ++ {0.0} {i.h} {} 175.87021 0.55372 0.79103 ++ {0.0} {i-1.c} {5.N} 123.12059 0.72163 1.86537 ++ {0.0} {i.n} 0.0 0.2683 1 {} 0 0 0 38 {} 8.08452 0.03306 0.12036 ++ {0.0} {i.h} {} 179.07349 0.59050 1.22549 ++ {0.0} {i-1.c} {} 120.05000 0.45997 1.28761 ++ {0.0} {i.n} 0.0 0.7187 1 {} 0 0 0 39 {44.H} 8.37438 0.03484 0.11272 ++ {0.0} {i.h} {} 175.53470 0.58937 1.18760 ++ {0.0} {i-1.c} {44.N} 120.55264 0.74810 1.84307 ++ {0.0} {i.n} 0.0 0.7137 0 {} 0 0 0 40 {4.H} 8.52349 0.03306 0.08765 ++ {0.0} {i.h} {} 176.99699 0.55174 1.18674 ++ {0.0} {i-1.c} {4.N} 120.90305 0.45997 1.17752 ++ {0.0} {i.n} 0.0 0.7187 0 {} 0 0 0 41 {} 8.22308 0.03877 0.11159 ++ {0.0} {i.h} {} 178.86845 0.45131 1.29794 ++ {0.0} {i-1.c} {} 119.16538 0.67205 1.37149 ++ {0.0} {i.n} 0.0 1.1725 0 {} 0 0 0 42 {29.H} 7.83057 0.03250 0.08264 ++ {0.0} {i.h} {} 178.53668 0.45676 1.03107 ++ {0.0} {i-1.c} {29.N} 119.49447 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 0 {} 0 0 0 43 {7.H} 7.82559 0.03250 0.08264 ++ {0.0} {i.h} {} 177.86183 0.45676 1.03107 ++ {0.0} {i-1.c} {7.N} 120.39944 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 0 {} 0 0 0 44 {} 8.41146 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {} 121.43750 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 0 {} 0 0 0 45 {} 8.48157 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {} 121.68426 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 7 2 . . C 13 C-aliphatic . . 9650.181 Hz . . . 43.141 . . 30871 7 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 gNfhsqc.nv 2101.41186523 1400.0 599.607971191 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {39.H} 8.51905 0.03372 0.04173 ++ {0.0} {i.h} {39.N} 120.08553 0.13286 0.16520 ++ {0.0} {i.n} 0.0 0.1148 1 {} 0 0 0 1 {11.H} 8.47306 0.03780 0.04256 ++ {0.0} {i.h} {11.N} 120.73320 0.14138 0.15911 ++ {0.0} {i.n} 0.0 0.1013 1 {} 0 0 0 2 {7.H} 8.42355 0.03782 0.04532 ++ {0.0} {i.h} {7.N} 119.38295 0.15557 0.18424 ++ {0.0} {i.n} 0.0 0.1116 1 {} 0 0 0 3 {14.H} 8.40721 0.03485 0.04006 ++ {0.0} {i.h} {14.N} 118.87756 0.14346 0.16185 ++ {0.0} {i.n} 0.0 0.1050 1 {} 0 0 0 4 {30.H} 8.38973 0.04014 0.05417 ++ {0.0} {i.h} {30.N} 120.50263 0.17655 0.24144 ++ {0.0} {i.n} 0.0 0.1330 1 {} 0 0 0 5 {28.H} 8.38841 0.03281 0.03755 ++ {0.0} {i.h} {28.N} 122.41939 0.15113 0.17148 ++ {0.0} {i.n} 0.0 0.1016 1 {} 0 0 0 6 {36.H} 8.35385 0.03208 0.03981 ++ {0.0} {i.h} {36.N} 119.42457 0.15452 0.18822 ++ {0.0} {i.n} 0.0 0.1163 1 {} 0 0 0 7 {9.H} 8.30183 0.03741 0.03697 ++ {0.0} {i.h} {9.N} 119.91286 0.16858 0.16660 ++ {0.0} {i.n} 0.0 0.0858 1 {} 0 0 0 8 {10.H} 8.29215 0.03778 0.02380 ++ {0.0} {i.h} {10.N} 122.61305 0.17130 0.11828 ++ {0.0} {i.n} 0.0 0.0614 1 {} 0 0 0 9 {34.H} 8.28572 0.03316 0.04100 ++ {0.0} {i.h} {34.N} 121.85432 0.15947 0.19401 ++ {0.0} {i.n} 0.0 0.1136 1 {} 0 0 0 10 {27.H} 8.26225 0.03638 0.03131 ++ {0.0} {i.h} {27.N} 117.28823 0.15266 0.12645 ++ {0.0} {i.n} 0.0 0.0739 1 {} 0 0 0 11 {8.H} 8.24331 0.03713 0.04121 ++ {0.0} {i.h} {8.N} 120.44603 0.16568 0.18268 ++ {0.0} {i.n} 0.0 0.0999 1 {} 0 0 0 12 {41.H} 8.24071 0.03835 0.04948 ++ {0.0} {i.h} {41.N} 119.14658 0.19364 0.25136 ++ {0.0} {i.n} 0.0 0.1301 1 {} 0 0 0 13 {13.H} 8.19796 0.04008 0.03781 ++ {0.0} {i.h} {13.N} 121.17519 0.17043 0.16170 ++ {0.0} {i.n} 0.0 0.0817 1 {} 0 0 0 14 {32.H} 8.09540 0.03338 0.04249 ++ {0.0} {i.h} {32.N} 120.28000 0.07957 0.20850 ++ {0.0} {i.n} 0.0 0.1180 1 {} 0 0 0 15 {31.H} 8.09088 0.03364 0.04328 ++ {0.0} {i.h} {31.N} 120.10000 0.07117 0.19350 ++ {0.0} {i.n} 0.0 0.1193 1 {} 0 0 0 16 {35.H} 8.07350 0.03262 0.03618 ++ {0.0} {i.h} {35.N} 117.54000 0.10330 0.22480 ++ {0.0} {i.n} 0.0 0.0984 1 {} 0 0 0 17 {33.H} 8.07040 0.03352 0.03907 ++ {0.0} {i.h} {33.N} 117.37000 0.06163 0.16580 ++ {0.0} {i.n} 0.0 0.1110 1 {} 0 0 0 18 {15.H} 8.02150 0.03582 0.04719 ++ {0.0} {i.h} {15.N} 119.41398 0.14498 0.18480 ++ {0.0} {i.n} 0.0 0.1319 1 {} 0 0 0 19 {} 8.00617 0.04438 0.00518 ++ {0.0} {i.h} {} 126.81280 0.12496 0.01036 ++ {0.0} {i.n} 0.0 0.0455 1 {} 0 0 0 20 {12.H} 7.98778 0.03621 0.03886 ++ {0.0} {i.h} {12.N} 118.49570 0.13700 0.15007 ++ {0.0} {i.n} 0.0 0.0960 1 {} 0 0 0 21 {20.H} 7.97716 0.03630 0.05500 ++ {0.0} {i.h} {20.N} 119.15481 0.17437 0.26421 ++ {0.0} {i.n} 0.0 0.1824 1 {} 0 0 0 22 {45.H} 7.90557 0.03531 0.05469 ++ {0.0} {i.h} {45.N} 126.52060 0.10787 0.18237 ++ {0.0} {i.n} 0.0 0.2169 1 {} 0 0 0 23 {17.H} 7.88669 0.03425 0.03769 ++ {0.0} {i.h} {17.N} 117.36929 0.11455 0.13352 ++ {0.0} {i.n} 0.0 0.1005 1 {} 0 0 0 24 {16.H} 7.88287 0.03079 0.03823 ++ {0.0} {i.h} {16.N} 118.81431 0.11494 0.14886 ++ {0.0} {i.n} 0.0 0.1157 1 {} 0 0 0 25 {21.H} 7.85835 0.03695 0.04320 ++ {0.0} {i.h} {21.N} 120.64111 0.14464 0.16817 ++ {0.0} {i.n} 0.0 0.1095 1 {} 0 0 0 26 {29.H} 7.83207 0.03546 0.03918 ++ {0.0} {i.h} {29.N} 119.51998 0.16554 0.18404 ++ {0.0} {i.n} 0.0 0.1013 1 {} 0 0 0 27 {} 7.82624 0.03314 0.03784 ++ {0.0} {i.h} {} 120.42097 0.14670 0.16860 ++ {0.0} {i.n} 0.0 0.1035 1 {} 0 0 0 28 {19.H} 7.81310 0.03617 0.04352 ++ {0.0} {i.h} {19.N} 119.20181 0.21460 0.25148 ++ {0.0} {i.n} 0.0 0.1161 1 {} 0 0 0 29 {18.H} 7.80089 0.02944 0.03900 ++ {0.0} {i.h} {18.N} 119.06161 0.16565 0.20983 ++ {0.0} {i.n} 0.0 0.1289 1 {} 0 0 0 30 {26.H} 7.79135 0.04002 0.03152 ++ {0.0} {i.h} {26.N} 120.83438 0.14551 0.10080 ++ {0.0} {i.n} 0.0 0.0677 1 {} 0 0 0 31 {43.H} 7.56690 0.03673 0.04092 ++ {0.0} {i.h} {43.N} 117.34097 0.14332 0.16241 ++ {0.0} {i.n} 0.0 0.1021 1 {} 0 0 0 32 {40.H} 8.23015 0.04008 0.05265 ++ {0.0} {i.h} {40.N} 119.25525 0.17043 0.22843 ++ {0.0} {i.n} 0.0 0.0817 1 {} 0 0 0 33 {22.H} 8.36262 0.03840 0.07355 ++ {0.0} {i.h} {22.N} 121.43121 0.16499 0.29364 ++ {0.0} {i.n} 0.0 0.1004 1 {} 0 0 0 34 {} 8.25606 0.03316 0.06979 ++ {0.0} {i.h} {} 121.59987 0.15947 0.36678 ++ {0.0} {i.n} 0.0 0.1136 1 {} 0 0 0 35 {} 8.48215 0.04231 0.07002 ++ {0.0} {i.h} {} 119.49604 0.29440 0.45309 ++ {0.0} {i.n} 0.0 0.0304 1 {} 0 0 0 36 {} 8.14315 0.07161 0.08137 ++ {0.0} {i.h} {} 120.69511 0.31773 0.33768 ++ {0.0} {i.n} 0.0 0.0157 1 {} 0 0 0 37 {} 8.37972 0.04189 0.03269 ++ {0.0} {i.h} {} 123.12366 0.40848 0.25533 ++ {0.0} {i.n} 0.0 0.0114 1 {} 0 0 0 38 {} 9.01633 0.03897 0.08646 ++ {0.0} {i.h} {} 118.82346 0.17895 0.49639 ++ {0.0} {i.n} 0.0 0.0460 1 {} 0 0 0 39 {23.H} 8.74847 0.05931 0.07254 ++ {0.0} {i.h} {23.N} 111.80257 0.30881 0.38928 ++ {0.0} {i.n} 0.0 0.0102 1 {} 0 0 0 40 {42.H} 7.44556 0.03356 0.08962 ++ {0.0} {i.h} {42.N} 114.64201 0.14879 0.50940 ++ {0.0} {i.n} 0.0 0.0842 1 {} 0 0 0 41 {4.H} 8.52337 0.06162 0.12381 ++ {0.0} {i.h} {4.N} 120.89712 0.24255 0.34649 ++ {0.0} {i.n} 0.0 0.0267 1 {} 0 0 0 42 {44.H} 8.37272 0.04014 0.05417 ++ {0.0} {i.h} {44.N} 120.56219 0.17655 0.24144 ++ {0.0} {i.n} 0.0 0.1330 0 {} 0 0 0 43 {} 7.97401 0.03630 0.05500 ++ {0.0} {i.h} {} 119.15863 0.17437 0.26421 ++ {0.0} {i.n} 0.0 0.1824 0 {} 0 0 0 44 {5.H} 8.25173 0.03316 0.06979 ++ {0.0} {} {5.N} 121.60085 0.15947 0.36678 ++ {0.0} {} 0.0 0.1136 0 {} 0 0 0 45 {} 8.41061 0.03576 0.04049 ++ {0.0} {i.h} {} 121.26199 0.35741 0.16558 ++ {0.0} {i.n} 0.0 0.0282 0 {} 0 0 0 46 {} 8.44426 0.03576 0.04049 ++ {0.0} {i.h} {} 121.52320 0.35741 0.16558 ++ {0.0} {i.n} 0.0 0.0282 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic 2 . 8389.262 Hz . . . 4.779 . . 30871 8 2 . . N 15 C-aromatic 1 . 4523.115 Hz . . . 125.073 . . 30871 8 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D HNCACB' _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 ; Cb intensities <0. Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H H1y N15 20191213_JR22_gnoesyNfhsqcA.nv 2106.11547852 6595.65917969 1400.02099609 599.607971191 599.607971191 60.7649993896 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.90321 0.02970 0.08378 ++ {0.0} {} {} 7.89614 0.13155 0.33895 ++ {0.0} {} {} 126.49689 0.52422 1.52295 ++ {0.0} {} 0.0 0.7158 0 {} 0 0 0 1 {} 7.90133 0.03123 0.03894 ++ {0.0} {} {} 4.34829 0.24930 0.31496 ++ {0.0} {} {} 126.46827 0.66341 0.97187 ++ {0.0} {} 0.0 0.0167 0 {} 0 0 0 2 {} 7.90442 0.03725 0.01223 ++ {0.0} {} {} 1.94595 0.09640 0.13771 ++ {0.0} {} {} 126.46601 0.53926 0.22636 ++ {0.0} {} 0.0 0.0072 0 {} 0 0 0 3 {} 8.58851 0.05951 0.05525 ++ {0.0} {} {} 8.57324 0.13105 0.11870 ++ {0.0} {} {} 122.62608 0.77408 0.70112 ++ {0.0} {} 0.0 0.0103 0 {} 0 0 0 4 {} 8.28877 0.03982 0.05806 ++ {0.0} {} {} 3.16069 0.26572 0.35584 ++ {0.0} {} {} 122.58091 0.51737 0.74766 ++ {0.0} {} 0.0 0.0204 0 {} 0 0 0 5 {} 8.72697 0.06764 0.07906 ++ {0.0} {} {} 8.72354 0.16416 0.19142 ++ {0.0} {} {} 122.29961 0.74754 0.92323 ++ {0.0} {} 0.0 0.0135 0 {} 0 0 0 6 {} 8.38640 0.03765 0.16144 ++ {0.0} {} {} 8.38554 0.18059 0.25799 ++ {0.0} {} {} 122.39407 0.82531 2.44097 ++ {0.0} {} 0.0 0.3700 0 {} 0 0 0 7 {} 8.38232 0.03047 0.03221 ++ {0.0} {} {} 7.80911 0.11891 0.12700 ++ {0.0} {} {} 122.40860 0.81629 0.87426 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 8 {} 8.67132 0.03460 0.00873 ++ {0.0} {} {} 4.17520 0.23688 0.06682 ++ {0.0} {} {} 122.34374 0.95406 0.24568 ++ {0.0} {} 0.0 0.0064 0 {} 0 0 0 9 {} 8.38664 0.03871 0.06750 ++ {0.0} {} {} 1.75661 0.12616 0.39652 ++ {0.0} {} {} 122.40201 0.75165 1.31247 ++ {0.0} {} 0.0 0.0342 0 {} 0 0 0 10 {} 8.28464 0.04046 0.18296 ++ {0.0} {} {} 8.28697 0.15344 0.21920 ++ {0.0} {} {} 121.87188 1.03319 2.61845 ++ {0.0} {} 0.0 0.4299 0 {} 0 0 0 11 {} 8.28319 0.03971 0.07627 ++ {0.0} {} {} 4.19976 0.17384 0.29225 ++ {0.0} {} {} 121.89308 0.75782 1.53710 ++ {0.0} {} 0.0 0.0257 0 {} 0 0 0 12 {} 8.26007 0.03880 0.02826 ++ {0.0} {} {} 2.77294 0.22773 0.13569 ++ {0.0} {} {} 121.60706 1.14987 0.75987 ++ {0.0} {} 0.0 0.0084 0 {} 0 0 0 13 {} 8.28354 0.03241 0.05792 ++ {0.0} {} {} 2.36359 0.14139 0.44437 ++ {0.0} {} {} 121.83410 0.54929 1.20387 ++ {0.0} {} 0.0 0.0352 0 {} 0 0 0 14 {} 8.19647 0.04111 0.13991 ++ {0.0} {} {} 8.20010 0.15729 0.22470 ++ {0.0} {} {} 121.14354 0.63289 2.82046 ++ {0.0} {} 0.0 0.2131 0 {} 0 0 0 15 {} 8.36087 0.04044 0.18296 ++ {0.0} {} {} 4.23421 0.17393 0.35514 ++ {0.0} {} {} 121.36729 0.99948 2.88786 ++ {0.0} {} 0.0 0.0406 0 {} 0 0 0 16 {} 8.19640 0.03538 0.04284 ++ {0.0} {} {} 3.45049 0.09835 0.29419 ++ {0.0} {} {} 121.17518 0.52029 0.62597 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 17 {} 8.19752 0.02856 0.03616 ++ {0.0} {} {} 3.08998 0.08318 0.24040 ++ {0.0} {} {} 121.17685 0.60472 0.75757 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 18 {} 8.19571 0.05274 0.07534 ++ {0.0} {} {} 4.16689 0.23542 0.27930 ++ {0.0} {} {} 121.05438 1.42637 1.58164 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 19 {} 7.78910 0.03597 0.02559 ++ {0.0} {} {} 3.81747 0.30055 0.18423 ++ {0.0} {} {} 120.87869 0.53550 0.39045 ++ {0.0} {} 0.0 0.0089 0 {} 0 0 0 20 {} 8.19728 0.02682 0.07247 ++ {0.0} {} {} 2.12009 0.28750 0.34597 ++ {0.0} {} {} 121.04614 1.27824 1.41479 ++ {0.0} {} 0.0 0.0144 0 {} 0 0 0 21 {} 8.47052 0.03351 0.09686 ++ {0.0} {} {} 8.46867 0.17959 0.25655 ++ {0.0} {} {} 120.70330 0.63142 1.97999 ++ {0.0} {} 0.0 0.3456 0 {} 0 0 0 22 {} 8.38722 0.04355 0.13991 ++ {0.0} {} {} 8.38727 0.17729 0.25327 ++ {0.0} {} {} 120.52411 0.71641 2.51999 ++ {0.0} {} 0.0 0.5191 0 {} 0 0 0 23 {} 8.24110 0.04063 0.26906 ++ {0.0} {} {} 8.23947 0.13945 0.34861 ++ {0.0} {} {} 120.44794 0.91457 1.97999 ++ {0.0} {} 0.0 0.3134 0 {} 0 0 0 24 {} 8.47336 0.03055 0.02933 ++ {0.0} {} {} 7.97596 0.12749 0.12174 ++ {0.0} {} {} 120.73730 0.49273 0.47049 ++ {0.0} {} 0.0 0.0108 0 {} 0 0 0 25 {} 7.85624 0.03977 0.24672 ++ {0.0} {} {} 7.85920 0.15756 0.22508 ++ {0.0} {} {} 120.61677 0.74900 1.87580 ++ {0.0} {} 0.0 0.3795 0 {} 0 0 0 26 {} 8.39166 0.03189 0.03374 ++ {0.0} {} {} 7.81219 0.10680 0.11261 ++ {0.0} {} {} 120.55659 0.64670 0.68186 ++ {0.0} {} 0.0 0.0120 0 {} 0 0 0 27 {} 8.46759 0.03594 0.00400 ++ {0.0} {} {} 7.11490 0.14555 0.01249 ++ {0.0} {} {} 120.70394 0.79665 0.06809 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 28 {} 7.82566 0.03377 0.06278 ++ {0.0} {} {} 4.23054 0.16793 0.28494 ++ {0.0} {} {} 120.43834 0.59384 1.02770 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 29 {} 8.46491 0.05274 0.07534 ++ {0.0} {} {} 4.20533 0.18216 0.13718 ++ {0.0} {} {} 120.67963 0.75774 1.08249 ++ {0.0} {} 0.0 0.0091 0 {} 0 0 0 30 {} 8.24218 0.05080 0.18381 ++ {0.0} {} {} 4.20330 0.17552 0.30812 ++ {0.0} {} {} 120.45957 0.72348 1.55147 ++ {0.0} {} 0.0 0.0235 0 {} 0 0 0 31 {} 8.46950 0.03409 0.03775 ++ {0.0} {} {} 3.89903 0.17420 0.22038 ++ {0.0} {} {} 120.66176 0.75713 0.89608 ++ {0.0} {} 0.0 0.0129 0 {} 0 0 0 32 {} 8.39253 0.03134 0.04357 ++ {0.0} {} {} 3.83734 0.23844 0.33161 ++ {0.0} {} {} 120.50367 0.59217 0.90137 ++ {0.0} {} 0.0 0.0197 0 {} 0 0 0 33 {} 8.39179 0.03477 0.04388 ++ {0.0} {} {} 3.48250 0.28490 0.40701 ++ {0.0} {} {} 120.50186 0.61090 0.81614 ++ {0.0} {} 0.0 0.0165 0 {} 0 0 0 34 {} 8.47191 0.03663 0.04280 ++ {0.0} {} {} 3.23148 0.27373 0.30666 ++ {0.0} {} {} 120.71224 0.62138 0.71715 ++ {0.0} {} 0.0 0.0134 0 {} 0 0 0 35 {} 8.38976 0.03146 0.03078 ++ {0.0} {} {} 3.04746 0.29425 0.28674 ++ {0.0} {} {} 120.53368 0.65703 0.63900 ++ {0.0} {} 0.0 0.0110 0 {} 0 0 0 36 {} 8.47002 0.03888 0.11839 ++ {0.0} {} {} 2.12443 0.13457 0.42295 ++ {0.0} {} {} 120.70071 0.85118 1.56745 ++ {0.0} {} 0.0 0.0292 0 {} 0 0 0 37 {} 8.24252 0.04120 0.14114 ++ {0.0} {} {} 2.13511 0.12409 0.39000 ++ {0.0} {} {} 120.45766 0.59535 1.40242 ++ {0.0} {} 0.0 0.0319 0 {} 0 0 0 38 {} 7.82486 0.03838 0.11455 ++ {0.0} {} {} 1.91573 0.36094 0.51562 ++ {0.0} {} {} 120.43105 0.53310 1.02773 ++ {0.0} {} 0.0 0.0330 0 {} 0 0 0 39 {} 8.38594 0.04135 0.10637 ++ {0.0} {} {} 1.89171 0.16046 0.48703 ++ {0.0} {} {} 120.51997 0.67369 1.55614 ++ {0.0} {} 0.0 0.0500 0 {} 0 0 0 40 {} 8.51569 0.04004 0.16429 ++ {0.0} {} {} 8.51458 0.12423 0.17747 ++ {0.0} {} {} 120.09583 0.86881 3.84204 ++ {0.0} {} 0.0 0.3766 0 {} 0 0 0 41 {} 8.09120 0.03473 0.29059 ++ {0.0} {} {} 8.09326 0.12593 0.17990 ++ {0.0} {} {} 120.19749 0.75266 2.29696 ++ {0.0} {} 0.0 0.8042 0 {} 0 0 0 42 {} 8.51778 0.04181 0.07668 ++ {0.0} {} {} 4.14354 0.23793 0.35188 ++ {0.0} {} {} 120.10229 0.62447 1.11569 ++ {0.0} {} 0.0 0.0230 0 {} 0 0 0 43 {} 8.09105 0.03971 0.10013 ++ {0.0} {} {} 4.18346 0.24472 0.34961 ++ {0.0} {} {} 120.19948 0.85806 1.53338 ++ {0.0} {} 0.0 0.0442 0 {} 0 0 0 44 {} 8.51596 0.03690 0.07635 ++ {0.0} {} {} 2.25245 0.36094 0.51562 ++ {0.0} {} {} 120.09066 0.56128 1.22193 ++ {0.0} {} 0.0 0.0381 0 {} 0 0 0 45 {} 8.09080 0.03850 0.10499 ++ {0.0} {} {} 2.00513 0.12822 0.40296 ++ {0.0} {} {} 120.19347 0.74565 1.53203 ++ {0.0} {} 0.0 0.0918 0 {} 0 0 0 46 {} 8.29869 0.04113 0.09686 ++ {0.0} {} {} 8.29852 0.18141 0.25916 ++ {0.0} {} {} 119.90506 0.85585 1.22264 ++ {0.0} {} 0.0 0.3249 0 {} 0 0 0 47 {} 8.29929 0.06780 0.09686 ++ {0.0} {} {} 4.17122 0.14861 0.46705 ++ {0.0} {} {} 119.94285 1.00176 1.38719 ++ {0.0} {} 0.0 0.0181 0 {} 0 0 0 48 {} 8.29687 0.04723 0.13991 ++ {0.0} {} {} 1.90869 0.36094 0.51562 ++ {0.0} {} {} 119.90980 0.82805 1.34845 ++ {0.0} {} 0.0 0.0275 0 {} 0 0 0 49 {} 8.35228 0.03960 0.09686 ++ {0.0} {} {} 8.35170 0.12849 0.36184 ++ {0.0} {} {} 119.43713 0.81556 1.60544 ++ {0.0} {} 0.0 0.4033 0 {} 0 0 0 50 {} 8.01656 0.05010 0.09686 ++ {0.0} {} {} 8.37081 0.24482 0.31205 ++ {0.0} {} {} 119.37673 0.66250 1.29790 ++ {0.0} {} 0.0 0.0239 0 {} 0 0 0 51 {} 7.82997 0.03653 0.08375 ++ {0.0} {} {} 8.38193 0.21492 0.32799 ++ {0.0} {} {} 119.49586 0.81841 1.39455 ++ {0.0} {} 0.0 0.0393 0 {} 0 0 0 52 {} 8.01840 0.04463 0.43206 ++ {0.0} {} {} 8.01839 0.13764 0.35302 ++ {0.0} {} {} 119.39622 0.85244 1.82820 ++ {0.0} {} 0.0 0.5276 0 {} 0 0 0 53 {} 8.35188 0.03896 0.05166 ++ {0.0} {} {} 7.99026 0.15328 0.20327 ++ {0.0} {} {} 119.46983 0.69824 0.95620 ++ {0.0} {} 0.0 0.0162 0 {} 0 0 0 54 {} 8.41865 0.04286 0.07534 ++ {0.0} {} {} 4.19058 0.26561 0.37754 ++ {0.0} {} {} 119.37957 0.68763 1.26092 ++ {0.0} {} 0.0 0.0188 0 {} 0 0 0 55 {} 8.35087 0.03950 0.11839 ++ {0.0} {} {} 4.11265 0.17738 0.30085 ++ {0.0} {} {} 119.46839 0.83858 1.34718 ++ {0.0} {} 0.0 0.0284 0 {} 0 0 0 56 {} 8.01905 0.04008 0.09197 ++ {0.0} {} {} 4.03141 0.23774 0.33963 ++ {0.0} {} {} 119.40500 0.66490 1.25881 ++ {0.0} {} 0.0 0.0280 0 {} 0 0 0 57 {} 7.83017 0.03396 0.05347 ++ {0.0} {} {} 3.46644 0.19554 0.33142 ++ {0.0} {} {} 119.52284 0.79453 1.17859 ++ {0.0} {} 0.0 0.0229 0 {} 0 0 0 58 {} 7.83060 0.03327 0.05867 ++ {0.0} {} {} 3.07057 0.26080 0.37257 ++ {0.0} {} {} 119.47729 0.72936 1.14935 ++ {0.0} {} 0.0 0.0240 0 {} 0 0 0 59 {} 8.35079 0.03279 0.04259 ++ {0.0} {} {} 2.53695 0.19851 0.28359 ++ {0.0} {} {} 119.43887 0.59307 0.80372 ++ {0.0} {} 0.0 0.0173 0 {} 0 0 0 60 {} 8.35137 0.03897 0.09686 ++ {0.0} {} {} 2.16181 0.14454 0.45425 ++ {0.0} {} {} 119.44038 0.65181 1.37055 ++ {0.0} {} 0.0 0.0382 0 {} 0 0 0 61 {} 8.01771 0.05274 0.07534 ++ {0.0} {} {} 2.13092 0.36094 0.51562 ++ {0.0} {} {} 119.37267 0.56432 1.18714 ++ {0.0} {} 0.0 0.0371 0 {} 0 0 0 62 {} 8.41277 0.03894 0.07534 ++ {0.0} {} {} 8.40466 0.14904 0.21291 ++ {0.0} {} {} 119.08289 1.02939 1.97999 ++ {0.0} {} 0.0 0.5014 0 {} 0 0 0 63 {} 8.23305 0.04110 0.44443 ++ {0.0} {} {} 8.22929 0.18218 0.33043 ++ {0.0} {} {} 119.17834 0.75603 1.08005 ++ {0.0} {} 0.0 0.7639 0 {} 0 0 0 64 {} 7.97548 0.04716 0.16144 ++ {0.0} {} {} 7.97136 0.15595 0.22279 ++ {0.0} {} {} 119.08434 1.04921 2.11266 ++ {0.0} {} 0.0 0.7159 0 {} 0 0 0 65 {} 8.23300 0.04164 0.05786 ++ {0.0} {} {} 7.81221 0.10616 0.15955 ++ {0.0} {} {} 119.17876 0.70936 1.08198 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 66 {} 7.80519 0.03586 0.23031 ++ {0.0} {} {} 7.80043 0.18211 0.33056 ++ {0.0} {} {} 119.12431 0.76494 1.97999 ++ {0.0} {} 0.0 0.8225 0 {} 0 0 0 67 {} 7.67353 0.03767 0.05381 ++ {0.0} {} {} 7.82177 0.05425 0.01927 ++ {0.0} {} {} 119.18958 0.83069 0.13632 ++ {0.0} {} 0.0 0.0061 0 {} 0 0 0 68 {} 7.79730 0.02603 0.03251 ++ {0.0} {} {} 7.46620 0.22262 0.24417 ++ {0.0} {} {} 119.06213 0.59663 0.74567 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 69 {} 8.23353 0.04072 0.08567 ++ {0.0} {} {} 4.14661 0.18647 0.35862 ++ {0.0} {} {} 119.19545 0.75123 1.44988 ++ {0.0} {} 0.0 0.0429 0 {} 0 0 0 70 {} 7.97568 0.04545 0.07948 ++ {0.0} {} {} 4.13886 0.13074 0.41091 ++ {0.0} {} {} 119.12403 0.83558 1.41260 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 71 {} 7.80064 0.04031 0.06835 ++ {0.0} {} {} 4.04658 0.08432 0.33928 ++ {0.0} {} {} 119.09107 0.69447 1.30262 ++ {0.0} {} 0.0 0.0314 0 {} 0 0 0 72 {} 7.97766 0.04005 0.09286 ++ {0.0} {} {} 2.15991 0.36094 0.51562 ++ {0.0} {} {} 119.02257 0.71623 1.38976 ++ {0.0} {} 0.0 0.0495 0 {} 0 0 0 73 {} 7.80197 0.03650 0.06392 ++ {0.0} {} {} 2.13175 0.36094 0.51562 ++ {0.0} {} {} 119.10416 0.69994 1.34972 ++ {0.0} {} 0.0 0.0438 0 {} 0 0 0 74 {} 8.23270 0.04173 0.08536 ++ {0.0} {} {} 2.06446 0.14002 0.44008 ++ {0.0} {} {} 119.18735 0.73483 1.49283 ++ {0.0} {} 0.0 0.0624 0 {} 0 0 0 75 {} 7.87992 0.03646 0.09686 ++ {0.0} {} {} 7.87825 0.18122 0.31722 ++ {0.0} {} {} 118.81168 0.75274 1.97999 ++ {0.0} {} 0.0 0.5456 0 {} 0 0 0 76 {} 7.88019 0.03733 0.06670 ++ {0.0} {} {} 4.08904 0.23143 0.33537 ++ {0.0} {} {} 118.81592 0.77315 1.26764 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 77 {} 8.40574 0.03418 0.05077 ++ {0.0} {} {} 3.85935 0.18123 0.31601 ++ {0.0} {} {} 118.93562 0.58067 0.83442 ++ {0.0} {} 0.0 0.0187 0 {} 0 0 0 78 {} 7.88140 0.03866 0.09631 ++ {0.0} {} {} 2.24247 0.12766 0.40120 ++ {0.0} {} {} 118.80403 0.73306 1.24602 ++ {0.0} {} 0.0 0.0403 0 {} 0 0 0 79 {} 7.56379 0.04134 0.02288 ++ {0.0} {} {} 8.36956 0.16361 0.08596 ++ {0.0} {} {} 117.34320 0.78339 0.41277 ++ {0.0} {} 0.0 0.0077 0 {} 0 0 0 80 {} 8.26009 0.03731 0.16037 ++ {0.0} {} {} 8.26373 0.13286 0.36630 ++ {0.0} {} {} 117.28815 0.65200 1.56728 ++ {0.0} {} 0.0 0.1713 0 {} 0 0 0 81 {} 8.06965 0.03671 0.23623 ++ {0.0} {} {} 8.06377 0.14133 0.34349 ++ {0.0} {} {} 117.40871 0.67688 0.96698 ++ {0.0} {} 0.0 0.6974 0 {} 0 0 0 82 {} 7.88613 0.03670 0.24254 ++ {0.0} {} {} 7.88111 0.17992 0.32106 ++ {0.0} {} {} 117.35654 0.75492 1.97999 ++ {0.0} {} 0.0 0.4774 0 {} 0 0 0 83 {} 8.25994 0.03495 0.03180 ++ {0.0} {} {} 7.78796 0.15450 0.13451 ++ {0.0} {} {} 117.27778 0.60364 0.52553 ++ {0.0} {} 0.0 0.0100 0 {} 0 0 0 84 {} 7.56465 0.03769 0.09937 ++ {0.0} {} {} 7.55795 0.13502 0.35961 ++ {0.0} {} {} 117.33743 0.73388 1.52883 ++ {0.0} {} 0.0 0.3299 0 {} 0 0 0 85 {} 7.88464 0.03415 0.03723 ++ {0.0} {} {} 4.59169 0.17807 0.19555 ++ {0.0} {} {} 117.36002 0.80473 0.87020 ++ {0.0} {} 0.0 0.0123 0 {} 0 0 0 86 {} 8.06906 0.03286 0.04162 ++ {0.0} {} {} 4.51222 0.19851 0.28359 ++ {0.0} {} {} 117.36007 0.77419 0.99492 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 87 {} 7.56546 0.03969 0.04991 ++ {0.0} {} {} 4.35674 0.21864 0.28912 ++ {0.0} {} {} 117.33593 0.74207 0.93673 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 88 {} 8.26029 0.04237 0.06031 ++ {0.0} {} {} 4.25076 0.19994 0.28266 ++ {0.0} {} {} 117.28236 0.64399 1.04731 ++ {0.0} {} 0.0 0.0206 0 {} 0 0 0 89 {} 8.07309 0.03396 0.05592 ++ {0.0} {} {} 4.12958 0.12418 0.39028 ++ {0.0} {} {} 117.50935 0.59863 0.98484 ++ {0.0} {} 0.0 0.0214 0 {} 0 0 0 90 {} 7.88691 0.03485 0.02666 ++ {0.0} {} {} 4.08048 0.12796 0.20665 ++ {0.0} {} {} 117.39317 0.75095 0.54251 ++ {0.0} {} 0.0 0.0088 0 {} 0 0 0 91 {} 8.25791 0.03791 0.04231 ++ {0.0} {} {} 3.89054 0.14571 0.34092 ++ {0.0} {} {} 117.24878 0.55638 0.63083 ++ {0.0} {} 0.0 0.0130 0 {} 0 0 0 92 {} 7.88476 0.03522 0.01740 ++ {0.0} {} {} 3.86179 0.06239 0.08109 ++ {0.0} {} {} 117.31742 0.66906 0.39526 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 93 {} 8.06911 0.03033 0.04098 ++ {0.0} {} {} 3.25823 0.16655 0.49573 ++ {0.0} {} {} 117.35163 0.71324 0.95892 ++ {0.0} {} 0.0 0.0177 0 {} 0 0 0 94 {} 7.88674 0.03563 0.05337 ++ {0.0} {} {} 3.11081 0.10369 0.35761 ++ {0.0} {} {} 117.34297 0.75464 1.11300 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 95 {} 7.56488 0.03634 0.04444 ++ {0.0} {} {} 2.45094 0.13003 0.33498 ++ {0.0} {} {} 117.36240 0.75112 0.92893 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 96 {} 8.26069 0.04484 0.03513 ++ {0.0} {} {} 2.16538 0.13152 0.21884 ++ {0.0} {} {} 117.32209 0.70928 0.48976 ++ {0.0} {} 0.0 0.0086 0 {} 0 0 0 97 {} 7.88519 0.02977 0.03591 ++ {0.0} {} {} 2.22344 0.14412 0.37413 ++ {0.0} {} {} 117.37594 0.71921 0.85584 ++ {0.0} {} 0.0 0.0139 0 {} 0 0 0 98 {} 8.07214 0.03234 0.06954 ++ {0.0} {} {} 2.08264 0.15458 0.47864 ++ {0.0} {} {} 117.49371 0.54991 1.14008 ++ {0.0} {} 0.0 0.0366 0 {} 0 0 0 99 {} 7.56573 0.03780 0.05481 ++ {0.0} {} {} 2.01292 0.36094 0.51562 ++ {0.0} {} {} 117.32735 0.69586 1.02314 ++ {0.0} {} 0.0 0.0212 0 {} 0 0 0 100 {} 7.81322 0.04874 0.03759 ++ {0.0} {} {} 7.80874 0.14226 0.09877 ++ {0.0} {} {} 114.50568 1.21221 0.81887 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 101 {} 7.44355 0.03177 0.09619 ++ {0.0} {} {} 7.44428 0.18369 0.30250 ++ {0.0} {} {} 114.61828 0.53421 1.50407 ++ {0.0} {} 0.0 0.2290 0 {} 0 0 0 102 {} 7.44132 0.02748 0.01680 ++ {0.0} {} {} 4.34134 0.24198 0.13072 ++ {0.0} {} {} 114.59262 0.53193 0.30685 ++ {0.0} {} 0.0 0.0079 0 {} 0 0 0 103 {} 7.44509 0.03339 0.04867 ++ {0.0} {} {} 1.86252 0.16747 0.49706 ++ {0.0} {} {} 114.62775 0.58109 0.83180 ++ {0.0} {} 0.0 0.0185 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2101.411 Hz . . . 4.778 . . 30871 9 2 . . C 13 C-aliphatic . . 9650.181 Hz . . . 43.143 . . 30871 9 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 9 stop_ save_ save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D H(CCO)NH' _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 ; label dataset sw sf 1H H1y C13 20191213_JR22_gnoesyChsqc.nv 4206.36425781 6595.21777344 3618.43603516 599.607971191 599.607971191 150.776992798 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 1.81102 0.05827 0.05508 ++ {0.0} {} {} 8.36712 0.13524 0.12703 ++ {0.0} {} {} 54.96182 0.25605 0.24051 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 1 {} 1.81073 0.05301 0.05251 ++ {0.0} {} {} 4.10891 0.11183 0.24001 ++ {0.0} {} {} 54.95587 0.28115 0.27865 ++ {0.0} {} 0.0 -0.0094 0 {} 0 0 0 2 {} 1.80429 0.12228 0.16515 ++ {0.0} {} {} 3.21938 0.16214 0.29439 ++ {0.0} {} {} 54.92835 0.27894 0.44915 ++ {0.0} {} 0.0 -0.0244 0 {} 0 0 0 3 {} 2.07899 0.05247 0.03198 ++ {0.0} {} {} 2.63654 0.17042 0.06621 ++ {0.0} {} {} 55.02645 0.12324 0.04788 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 4 {} 1.96185 0.08008 0.03406 ++ {0.0} {} {} 2.62436 0.24340 0.15152 ++ {0.0} {} {} 55.00991 0.15504 0.09979 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 5 {} 2.47494 0.05532 0.00683 ++ {0.0} {} {} 2.27563 0.09953 0.01370 ++ {0.0} {} {} 55.02135 0.11422 0.01572 ++ {0.0} {} 0.0 -0.0051 0 {} 0 0 0 6 {} 2.41037 0.03767 0.05381 ++ {0.0} {} {} 2.16095 0.08661 0.07771 ++ {0.0} {} {} 55.00900 0.13377 0.12003 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 7 {} 2.18392 0.05192 0.04132 ++ {0.0} {} {} 1.81029 0.06190 0.11794 ++ {0.0} {} {} 55.00093 0.24636 0.21336 ++ {0.0} {} 0.0 -0.0084 0 {} 0 0 0 8 {} 1.79999 0.13952 0.24746 ++ {0.0} {} {} 1.79948 0.17524 0.25034 ++ {0.0} {} {} 54.93389 0.26935 0.53725 ++ {0.0} {} 0.0 -1.7563 0 {} 0 0 0 9 {} 4.85585 0.01303 0.01583 ++ {0.0} {} {} 8.82697 0.19850 0.28357 ++ {0.0} {} {} 54.61618 0.24743 0.30059 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 10 {} 4.79467 0.00580 0.00101 ++ {0.0} {} {} 8.43493 0.18602 0.26575 ++ {0.0} {} {} 54.65083 0.35757 0.06253 ++ {0.0} {} 0.0 0.0052 0 {} 0 0 0 11 {} 4.72343 0.01182 0.02141 ++ {0.0} {} {} 8.46853 0.36091 0.51559 ++ {0.0} {} {} 54.61454 0.40048 0.72502 ++ {0.0} {} 0.0 0.0501 0 {} 0 0 0 12 {} 1.91445 0.04676 0.04009 ++ {0.0} {} {} 8.31011 0.18165 0.16174 ++ {0.0} {} {} 54.55158 0.35351 0.69248 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 13 {} 1.94697 0.03835 0.05033 ++ {0.0} {} {} 7.85593 0.19029 0.23848 ++ {0.0} {} {} 54.56695 0.38638 0.98737 ++ {0.0} {} 0.0 -0.0120 0 {} 0 0 0 14 {} 4.85627 0.01738 0.03168 ++ {0.0} {} {} 7.58885 0.36091 0.51559 ++ {0.0} {} {} 54.61451 0.34220 0.59811 ++ {0.0} {} 0.0 0.0377 0 {} 0 0 0 15 {} 1.62836 0.06358 0.09686 ++ {0.0} {} {} 4.65662 0.04142 0.05367 ++ {0.0} {} {} 54.60823 0.35450 0.45933 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 16 {} 1.47777 0.07420 0.26906 ++ {0.0} {} {} 4.67430 0.08889 0.15759 ++ {0.0} {} {} 54.59521 0.31116 0.55164 ++ {0.0} {} 0.0 -0.0418 0 {} 0 0 0 17 {} 1.38810 0.02260 0.03229 ++ {0.0} {} {} 4.69423 0.13599 0.17442 ++ {0.0} {} {} 54.62429 0.34859 0.44736 ++ {0.0} {} 0.0 -0.0133 0 {} 0 0 0 18 {} 4.38498 0.10854 0.15506 ++ {0.0} {} {} 4.41204 0.19850 0.28357 ++ {0.0} {} {} 54.74247 0.69953 0.99933 ++ {0.0} {} 0.0 0.0852 0 {} 0 0 0 19 {} 1.66714 0.08889 0.00842 ++ {0.0} {} {} 4.33165 0.15880 0.19352 ++ {0.0} {} {} 54.59697 0.45390 0.07439 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 20 {} 1.85423 0.06780 0.09686 ++ {0.0} {} {} 4.28303 0.25570 0.33291 ++ {0.0} {} {} 54.65220 0.90121 1.07045 ++ {0.0} {} 0.0 -0.0151 0 {} 0 0 0 21 {} 1.90217 0.03767 0.05381 ++ {0.0} {} {} 4.07453 0.19850 0.28357 ++ {0.0} {} {} 54.60474 0.86808 1.01396 ++ {0.0} {} 0.0 -0.0125 0 {} 0 0 0 22 {} 1.91183 0.09827 0.11238 ++ {0.0} {} {} 4.04330 0.06614 0.17860 ++ {0.0} {} {} 54.56992 0.59867 0.73488 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 23 {} 4.11417 0.04794 0.06849 ++ {0.0} {} {} 3.66765 0.18046 0.25779 ++ {0.0} {} {} 54.61882 0.36281 0.36138 ++ {0.0} {} 0.0 0.0095 0 {} 0 0 0 24 {} 3.99428 0.03767 0.05381 ++ {0.0} {} {} 3.67589 0.18046 0.25779 ++ {0.0} {} {} 54.63014 0.35370 0.21990 ++ {0.0} {} 0.0 0.0069 0 {} 0 0 0 25 {} 4.75531 0.01218 0.02046 ++ {0.0} {} {} 3.46617 0.36091 0.51559 ++ {0.0} {} {} 54.63205 0.38038 0.65067 ++ {0.0} {} 0.0 0.0328 0 {} 0 0 0 26 {} 4.35776 0.03767 0.05381 ++ {0.0} {} {} 3.44962 0.19850 0.28357 ++ {0.0} {} {} 54.63242 0.38160 0.55938 ++ {0.0} {} 0.0 0.0178 0 {} 0 0 0 27 {} 4.22725 0.03767 0.05381 ++ {0.0} {} {} 3.46089 0.19850 0.28357 ++ {0.0} {} {} 54.61363 0.37935 0.45807 ++ {0.0} {} 0.0 0.0120 0 {} 0 0 0 28 {} 4.05420 0.03767 0.05381 ++ {0.0} {} {} 3.48923 0.13022 0.25023 ++ {0.0} {} {} 54.64838 0.47507 0.43260 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 29 {} 3.90201 0.03424 0.04892 ++ {0.0} {} {} 3.51581 0.11407 0.10088 ++ {0.0} {} {} 54.64220 0.43327 0.16743 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 30 {} 4.28377 0.05274 0.07534 ++ {0.0} {} {} 3.44012 0.36091 0.51559 ++ {0.0} {} {} 54.63153 0.38339 0.50951 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 31 {} 4.13230 0.05274 0.07534 ++ {0.0} {} {} 3.42920 0.26098 0.27105 ++ {0.0} {} {} 54.63036 0.38152 0.39317 ++ {0.0} {} 0.0 0.0098 0 {} 0 0 0 32 {} 4.75333 0.00198 0.00316 ++ {0.0} {} {} 3.25517 0.16216 0.48945 ++ {0.0} {} {} 54.71706 0.41509 0.66220 ++ {0.0} {} 0.0 0.0235 0 {} 0 0 0 33 {} 1.92279 0.08287 0.11839 ++ {0.0} {} {} 3.23023 0.19540 0.30400 ++ {0.0} {} {} 54.54310 0.88597 1.26533 ++ {0.0} {} 0.0 -0.0263 0 {} 0 0 0 34 {} 4.16499 0.01827 0.01282 ++ {0.0} {} {} 3.14984 0.14205 0.20293 ++ {0.0} {} {} 54.61942 0.38359 0.12152 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 35 {} 4.09166 0.02260 0.03229 ++ {0.0} {} {} 3.01655 0.15497 0.09797 ++ {0.0} {} {} 54.65359 0.44582 0.11263 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 36 {} 4.34743 0.03767 0.05381 ++ {0.0} {} {} 2.99664 0.36091 0.51559 ++ {0.0} {} {} 54.61756 0.34715 0.37720 ++ {0.0} {} 0.0 0.0104 0 {} 0 0 0 37 {} 4.22314 0.04246 0.05938 ++ {0.0} {} {} 2.98700 0.11206 0.15571 ++ {0.0} {} {} 54.63576 0.43326 0.31567 ++ {0.0} {} 0.0 0.0075 0 {} 0 0 0 38 {} 4.10524 0.05380 0.03024 ++ {0.0} {} {} 2.98647 0.11605 0.10977 ++ {0.0} {} {} 54.68570 0.47845 0.21837 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 39 {} 4.75605 0.01146 0.01731 ++ {0.0} {} {} 2.68814 0.36091 0.51559 ++ {0.0} {} {} 54.63046 0.37531 0.56692 ++ {0.0} {} 0.0 0.0194 0 {} 0 0 0 40 {} 4.52598 0.05274 0.07534 ++ {0.0} {} {} 2.71615 0.36091 0.51559 ++ {0.0} {} {} 54.62489 0.34890 0.50879 ++ {0.0} {} 0.0 0.0175 0 {} 0 0 0 41 {} 4.45639 0.03767 0.05381 ++ {0.0} {} {} 2.69601 0.19850 0.28357 ++ {0.0} {} {} 54.61794 0.32172 0.39876 ++ {0.0} {} 0.0 0.0125 0 {} 0 0 0 42 {} 4.35169 0.03424 0.04892 ++ {0.0} {} {} 2.70542 0.36091 0.51559 ++ {0.0} {} {} 54.62481 0.33675 0.30543 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 43 {} 4.30701 0.03767 0.05381 ++ {0.0} {} {} 2.69202 0.36091 0.51559 ++ {0.0} {} {} 54.63248 0.40165 0.39320 ++ {0.0} {} 0.0 0.0093 0 {} 0 0 0 44 {} 4.17527 0.01994 0.02484 ++ {0.0} {} {} 2.71265 0.15519 0.12554 ++ {0.0} {} {} 54.62752 0.39557 0.14958 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 45 {} 3.98304 0.02808 0.00763 ++ {0.0} {} {} 2.71768 0.21130 0.05801 ++ {0.0} {} {} 54.68690 0.56549 0.15288 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 46 {} 4.38841 0.06779 0.09684 ++ {0.0} {} {} 2.57113 0.36091 0.51559 ++ {0.0} {} {} 54.64919 0.71772 0.78512 ++ {0.0} {} 0.0 0.0105 0 {} 0 0 0 47 {} 2.35629 0.11661 0.26464 ++ {0.0} {} {} 2.37673 0.19172 0.27388 ++ {0.0} {} {} 54.53384 0.12771 0.52854 ++ {0.0} {} 0.0 -0.0800 0 {} 0 0 0 48 {} 1.68658 0.03424 0.04892 ++ {0.0} {} {} 2.34664 0.07810 0.06749 ++ {0.0} {} {} 54.60838 0.36715 0.14421 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 49 {} 1.60706 0.06780 0.09686 ++ {0.0} {} {} 2.38307 0.17143 0.12668 ++ {0.0} {} {} 54.56120 0.33981 0.25111 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 50 {} 1.54695 0.06780 0.09686 ++ {0.0} {} {} 2.35476 0.14990 0.11327 ++ {0.0} {} {} 54.55302 0.28715 0.21698 ++ {0.0} {} 0.0 -0.0076 0 {} 0 0 0 51 {} 1.49378 0.05274 0.07534 ++ {0.0} {} {} 2.35434 0.12196 0.01245 ++ {0.0} {} {} 54.57851 0.31024 0.03166 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 52 {} 1.43527 0.02260 0.03229 ++ {0.0} {} {} 2.36835 0.13136 0.01288 ++ {0.0} {} {} 54.55407 0.24083 0.02361 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 53 {} 1.40717 0.03424 0.04892 ++ {0.0} {} {} 2.36974 0.17364 0.05623 ++ {0.0} {} {} 54.54850 0.13942 0.09926 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 54 {} 1.37091 0.03424 0.04892 ++ {0.0} {} {} 2.37094 0.13817 0.03442 ++ {0.0} {} {} 54.59491 0.26238 0.06537 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 55 {} 1.34469 0.03767 0.05381 ++ {0.0} {} {} 2.34726 0.14087 0.03433 ++ {0.0} {} {} 54.51649 0.23849 0.05812 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 56 {} 2.27851 0.08287 0.11839 ++ {0.0} {} {} 2.29794 0.23765 0.33950 ++ {0.0} {} {} 54.56955 0.10828 0.42799 ++ {0.0} {} 0.0 -0.0467 0 {} 0 0 0 57 {} 1.33324 0.01786 0.01472 ++ {0.0} {} {} 2.31517 0.18091 0.04648 ++ {0.0} {} {} 54.52572 0.13065 0.07384 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 58 {} 1.30183 0.01823 0.02524 ++ {0.0} {} {} 2.27327 0.20554 0.06700 ++ {0.0} {} {} 54.59253 0.33019 0.09900 ++ {0.0} {} 0.0 -0.0056 0 {} 0 0 0 59 {} 4.38940 0.05274 0.07534 ++ {0.0} {} {} 2.17370 0.19850 0.28357 ++ {0.0} {} {} 54.64888 0.72082 0.82289 ++ {0.0} {} 0.0 0.0111 0 {} 0 0 0 60 {} 1.93401 0.10231 0.19116 ++ {0.0} {} {} 1.93143 0.20486 0.29266 ++ {0.0} {} {} 54.51256 0.71219 1.53061 ++ {0.0} {} 0.0 -2.1028 0 {} 0 0 0 61 {} 4.38921 0.01669 0.05168 ++ {0.0} {} {} 1.87585 0.12660 0.39789 ++ {0.0} {} {} 54.72139 0.87071 1.27865 ++ {0.0} {} 0.0 0.0253 0 {} 0 0 0 62 {} 1.52805 0.02617 0.04771 ++ {0.0} {} {} 1.87058 0.14578 0.27474 ++ {0.0} {} {} 54.58292 0.24699 0.18141 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 63 {} 4.27086 0.01101 0.02451 ++ {0.0} {} {} 1.81298 0.12098 0.12372 ++ {0.0} {} {} 54.75114 0.64155 0.65610 ++ {0.0} {} 0.0 0.0097 0 {} 0 0 0 64 {} 1.47264 0.07783 0.08065 ++ {0.0} {} {} 1.76196 0.36091 0.51559 ++ {0.0} {} {} 54.63022 0.49517 0.51727 ++ {0.0} {} 0.0 -0.0099 0 {} 0 0 0 65 {} 4.75757 0.01153 0.01463 ++ {0.0} {} {} 1.47625 0.12688 0.32670 ++ {0.0} {} {} 54.65384 0.46877 0.59497 ++ {0.0} {} 0.0 0.0130 0 {} 0 0 0 66 {} 4.43389 0.02260 0.03229 ++ {0.0} {} {} 1.39668 0.16452 0.23503 ++ {0.0} {} {} 54.62187 0.35339 0.17229 ++ {0.0} {} 0.0 0.0063 0 {} 0 0 0 67 {} 4.40894 0.03424 0.04892 ++ {0.0} {} {} 1.46945 0.16616 0.25060 ++ {0.0} {} {} 54.62952 0.50360 0.30322 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 68 {} 4.37118 0.03767 0.05381 ++ {0.0} {} {} 1.39012 0.33445 0.14421 ++ {0.0} {} {} 54.66311 0.46240 0.18707 ++ {0.0} {} 0.0 0.0060 0 {} 0 0 0 69 {} 1.44545 0.06846 0.04028 ++ {0.0} {} {} 1.45473 0.14781 0.07326 ++ {0.0} {} {} 54.55758 0.13066 0.14247 ++ {0.0} {} 0.0 -0.0063 0 {} 0 0 0 70 {} 1.23507 0.03871 0.06249 ++ {0.0} {} {} 1.25832 0.17764 0.29261 ++ {0.0} {} {} 54.55053 0.31950 0.52055 ++ {0.0} {} 0.0 -0.0256 0 {} 0 0 0 71 {} 4.70664 0.00885 0.01536 ++ {0.0} {} {} 1.19761 0.13516 0.42479 ++ {0.0} {} {} 54.67702 0.86620 1.23743 ++ {0.0} {} 0.0 0.0360 0 {} 0 0 0 72 {} 4.81780 0.01680 0.03176 ++ {0.0} {} {} 0.97642 0.36091 0.51559 ++ {0.0} {} {} 54.64988 0.47376 1.23743 ++ {0.0} {} 0.0 0.0455 0 {} 0 0 0 73 {} 4.57825 0.03767 0.05381 ++ {0.0} {} {} 0.95626 0.09279 0.35613 ++ {0.0} {} {} 54.64288 0.50906 0.69015 ++ {0.0} {} 0.0 0.0147 0 {} 0 0 0 74 {} 4.49612 0.03767 0.05381 ++ {0.0} {} {} 1.01691 0.14002 0.20002 ++ {0.0} {} {} 54.64465 0.43143 0.26328 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 75 {} 4.36742 0.02599 0.01890 ++ {0.0} {} {} 0.99583 0.22671 0.08444 ++ {0.0} {} {} 54.70791 0.59094 0.23547 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 76 {} 4.70613 0.01382 0.02239 ++ {0.0} {} {} 0.81785 0.28890 0.41271 ++ {0.0} {} {} 54.73867 0.63652 1.42609 ++ {0.0} {} 0.0 0.0313 0 {} 0 0 0 77 {} 4.30554 0.04634 0.00334 ++ {0.0} {} {} 0.84934 0.14236 0.03660 ++ {0.0} {} {} 54.71748 0.77183 0.07683 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 78 {} 4.65795 0.06878 0.07898 ++ {0.0} {} {} -0.01735 0.11232 0.12943 ++ {0.0} {} {} 54.70151 0.65014 0.80130 ++ {0.0} {} 0.0 0.0112 0 {} 0 0 0 79 {} 1.44311 0.01430 0.00857 ++ {0.0} {} {} 2.35976 0.13512 0.03096 ++ {0.0} {} {} 54.44250 1.08827 0.25609 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 80 {} 1.94011 0.09468 0.13684 ++ {0.0} {} {} 1.94749 0.22408 0.32011 ++ {0.0} {} {} 54.47388 0.85533 1.22190 ++ {0.0} {} 0.0 -2.1790 0 {} 0 0 0 81 {} 1.46040 0.04393 0.03191 ++ {0.0} {} {} 1.46376 0.06522 0.09104 ++ {0.0} {} {} 54.35162 1.05854 0.93829 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 82 {} 2.36729 0.06505 0.05474 ++ {0.0} {} {} 8.29717 0.19873 0.16216 ++ {0.0} {} {} 53.66777 0.48997 0.39825 ++ {0.0} {} 0.0 -0.0080 0 {} 0 0 0 83 {} 2.23193 0.02683 0.06647 ++ {0.0} {} {} 8.30115 0.24805 0.28550 ++ {0.0} {} {} 53.52168 0.40092 1.02339 ++ {0.0} {} 0.0 -0.0116 0 {} 0 0 0 84 {} 2.15781 0.05190 0.07977 ++ {0.0} {} {} 7.80592 0.13538 0.21275 ++ {0.0} {} {} 53.61698 0.74184 1.14798 ++ {0.0} {} 0.0 -0.0189 0 {} 0 0 0 85 {} 1.54925 0.01959 0.01710 ++ {0.0} {} {} 4.65781 0.05386 0.02096 ++ {0.0} {} {} 53.58597 0.41637 0.16200 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 86 {} 2.36035 0.07029 0.07149 ++ {0.0} {} {} 4.18135 0.16178 0.16478 ++ {0.0} {} {} 53.59704 0.72346 0.73688 ++ {0.0} {} 0.0 -0.0097 0 {} 0 0 0 87 {} 2.13247 0.03714 0.05306 ++ {0.0} {} {} 3.19011 0.08093 0.11380 ++ {0.0} {} {} 53.51452 0.74431 1.05981 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 88 {} 2.36066 0.06628 0.15655 ++ {0.0} {} {} 2.35557 0.11904 0.37414 ++ {0.0} {} {} 53.61074 0.91894 1.31278 ++ {0.0} {} 0.0 -0.1914 0 {} 0 0 0 89 {} 2.30761 0.03160 0.05695 ++ {0.0} {} {} 4.08859 0.20809 0.17642 ++ {0.0} {} {} 53.06848 0.67333 0.55289 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 90 {} 2.14456 0.12030 0.25117 ++ {0.0} {} {} 2.13380 0.17511 0.25015 ++ {0.0} {} {} 53.11538 1.57491 2.24987 ++ {0.0} {} 0.0 -2.2395 0 {} 0 0 0 91 {} 2.46620 0.01759 0.00141 ++ {0.0} {} {} 1.94116 0.09711 0.00777 ++ {0.0} {} {} 53.18683 0.56603 0.04528 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 92 {} 2.17830 0.02758 0.05213 ++ {0.0} {} {} 3.24989 0.25946 0.16217 ++ {0.0} {} {} 52.77898 1.18698 0.94208 ++ {0.0} {} 0.0 -0.0072 0 {} 0 0 0 93 {} 2.95487 0.11319 0.11168 ++ {0.0} {} {} 2.13100 0.13191 0.12758 ++ {0.0} {} {} 52.92769 0.60120 1.29047 ++ {0.0} {} 0.0 -0.0092 0 {} 0 0 0 94 {} 1.32044 0.07837 0.08691 ++ {0.0} {} {} 2.12130 0.17077 0.18555 ++ {0.0} {} {} 52.93757 0.60694 1.40576 ++ {0.0} {} 0.0 -0.0104 0 {} 0 0 0 95 {} 2.25980 0.03299 0.03105 ++ {0.0} {} {} 8.51856 0.12776 0.12105 ++ {0.0} {} {} 52.50303 0.93798 0.89824 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 96 {} 2.17847 0.05274 0.07534 ++ {0.0} {} {} 8.02171 0.25949 0.37070 ++ {0.0} {} {} 52.44429 1.04486 1.45928 ++ {0.0} {} 0.0 -0.0233 0 {} 0 0 0 97 {} 2.12127 0.06710 0.09585 ++ {0.0} {} {} 8.00717 0.21553 0.30790 ++ {0.0} {} {} 52.36734 0.74448 1.06355 ++ {0.0} {} 0.0 -0.0252 0 {} 0 0 0 98 {} 2.18036 0.08033 0.23924 ++ {0.0} {} {} 4.08828 0.23510 0.33586 ++ {0.0} {} {} 52.56652 0.45402 1.42693 ++ {0.0} {} 0.0 -0.0576 0 {} 0 0 0 99 {} 2.54217 0.02504 0.04049 ++ {0.0} {} {} 2.11494 0.16916 0.26718 ++ {0.0} {} {} 52.44381 1.01073 1.47295 ++ {0.0} {} 0.0 -0.0239 0 {} 0 0 0 100 {} 1.88517 0.03882 0.05081 ++ {0.0} {} {} 8.40286 0.15840 0.23058 ++ {0.0} {} {} 52.15322 0.35395 0.99380 ++ {0.0} {} 0.0 -0.0132 0 {} 0 0 0 101 {} 1.88443 0.05965 0.07514 ++ {0.0} {} {} 8.05402 0.23172 0.27360 ++ {0.0} {} {} 52.09564 0.89544 1.09308 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 102 {} 1.88979 0.05406 0.09518 ++ {0.0} {} {} 3.86057 0.12944 0.21009 ++ {0.0} {} {} 52.08083 0.87450 1.34368 ++ {0.0} {} 0.0 -0.0208 0 {} 0 0 0 103 {} 1.87337 0.04968 0.05289 ++ {0.0} {} {} 3.23862 0.17602 0.19523 ++ {0.0} {} {} 52.08485 1.04695 1.11808 ++ {0.0} {} 0.0 -0.0106 0 {} 0 0 0 104 {} 2.65981 0.01441 0.01777 ++ {0.0} {} {} 2.62362 0.16429 0.09669 ++ {0.0} {} {} 51.98996 0.66134 0.38924 ++ {0.0} {} 0.0 -0.0067 0 {} 0 0 0 105 {} 2.54470 0.05710 0.10405 ++ {0.0} {} {} 2.54769 0.17547 0.30704 ++ {0.0} {} {} 52.00825 0.69983 1.42681 ++ {0.0} {} 0.0 -0.0450 0 {} 0 0 0 106 {} 1.88355 0.06314 0.18296 ++ {0.0} {} {} 1.88517 0.16540 0.23628 ++ {0.0} {} {} 52.09109 0.90011 1.28587 ++ {0.0} {} 0.0 -0.5744 0 {} 0 0 0 107 {} 2.03320 0.05587 0.44995 ++ {0.0} {} {} 2.03214 0.18659 0.26655 ++ {0.0} {} {} 51.55002 0.65155 0.93078 ++ {0.0} {} 0.0 -1.7837 0 {} 0 0 0 108 {} 1.74384 0.04670 0.04834 ++ {0.0} {} {} 8.36922 0.14653 0.15363 ++ {0.0} {} {} 51.24011 0.72844 0.76373 ++ {0.0} {} 0.0 -0.0100 0 {} 0 0 0 109 {} 1.82443 0.03372 0.01760 ++ {0.0} {} {} 8.13935 0.25924 0.15590 ++ {0.0} {} {} 51.41113 0.88651 0.40199 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 110 {} 1.62688 0.03755 0.08077 ++ {0.0} {} {} 4.26317 0.20963 0.20424 ++ {0.0} {} {} 51.43213 0.44204 0.93823 ++ {0.0} {} 0.0 -0.0092 0 {} 0 0 0 111 {} 1.74380 0.09584 0.21997 ++ {0.0} {} {} 4.18203 0.28017 0.40024 ++ {0.0} {} {} 51.36825 0.80864 1.25840 ++ {0.0} {} 0.0 -0.0194 0 {} 0 0 0 112 {} 1.74475 0.14314 0.20449 ++ {0.0} {} {} 3.23138 0.18613 0.33701 ++ {0.0} {} {} 51.39835 0.76395 1.52054 ++ {0.0} {} 0.0 -0.0722 0 {} 0 0 0 113 {} 1.65030 0.06780 0.09686 ++ {0.0} {} {} 3.20463 0.14430 0.33152 ++ {0.0} {} {} 51.40348 0.88799 1.62376 ++ {0.0} {} 0.0 -0.0523 0 {} 0 0 0 114 {} 2.57322 0.11126 0.23080 ++ {0.0} {} {} 1.73626 0.17099 0.31401 ++ {0.0} {} {} 51.37631 0.86113 1.32736 ++ {0.0} {} 0.0 -0.0203 0 {} 0 0 0 115 {} 1.74042 0.08541 0.30418 ++ {0.0} {} {} 1.75202 0.18375 0.26250 ++ {0.0} {} {} 51.36595 0.90407 1.29153 ++ {0.0} {} 0.0 -2.4870 0 {} 0 0 0 116 {} 1.64720 0.16797 0.53164 ++ {0.0} {} {} 1.66370 0.18978 0.27111 ++ {0.0} {} {} 51.28800 0.95688 1.36697 ++ {0.0} {} 0.0 -2.6661 0 {} 0 0 0 117 {} 4.35788 0.03644 0.01804 ++ {0.0} {} {} 3.90907 0.22521 0.06107 ++ {0.0} {} {} 50.96021 0.93786 0.29107 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 118 {} 4.27244 0.03052 0.00292 ++ {0.0} {} {} 3.86162 0.28362 0.03573 ++ {0.0} {} {} 51.04046 0.72721 0.08138 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 119 {} 4.17763 0.03767 0.05381 ++ {0.0} {} {} 3.85508 0.15592 0.08656 ++ {0.0} {} {} 50.93468 0.81785 0.44952 ++ {0.0} {} 0.0 0.0066 0 {} 0 0 0 120 {} 1.47255 0.03987 0.02071 ++ {0.0} {} {} 3.13054 0.15053 0.07969 ++ {0.0} {} {} 50.94164 1.12067 0.75173 ++ {0.0} {} 0.0 -0.0065 0 {} 0 0 0 121 {} 3.89587 0.05574 0.08867 ++ {0.0} {} {} 2.77264 0.13342 0.18738 ++ {0.0} {} {} 50.95031 0.78965 1.10312 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 122 {} 3.98254 0.06780 0.09686 ++ {0.0} {} {} 4.68363 0.12371 0.10091 ++ {0.0} {} {} 50.69014 1.57491 2.24987 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 123 {} 3.70043 0.05002 0.18296 ++ {0.0} {} {} 3.70392 0.15607 0.22295 ++ {0.0} {} {} 50.75852 0.53823 1.55558 ++ {0.0} {} 0.0 0.5091 0 {} 0 0 0 124 {} 3.70056 0.03518 0.05959 ++ {0.0} {} {} 2.03095 0.21496 0.31771 ++ {0.0} {} {} 50.69120 0.55364 1.02213 ++ {0.0} {} 0.0 0.0258 0 {} 0 0 0 125 {} 0.92034 0.02393 0.01828 ++ {0.0} {} {} 2.43382 0.13864 0.10743 ++ {0.0} {} {} 48.60814 0.67979 0.52679 ++ {0.0} {} 0.0 -0.0078 0 {} 0 0 0 126 {} 0.91614 0.06160 0.07818 ++ {0.0} {} {} 1.77751 0.15540 0.47979 ++ {0.0} {} {} 48.57664 0.73215 1.29093 ++ {0.0} {} 0.0 -0.0153 0 {} 0 0 0 127 {} 1.41745 0.08043 0.02293 ++ {0.0} {} {} 1.41392 0.16632 0.07380 ++ {0.0} {} {} 48.56927 0.35678 0.34828 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 128 {} 1.17728 0.02764 0.04527 ++ {0.0} {} {} 1.16730 0.15080 0.09730 ++ {0.0} {} {} 48.63686 1.04548 0.62085 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 129 {} 0.87978 0.02873 0.04250 ++ {0.0} {} {} 4.05657 0.12424 0.17590 ++ {0.0} {} {} 47.54354 0.85005 1.18741 ++ {0.0} {} 0.0 -0.0163 0 {} 0 0 0 130 {} 0.87898 0.04538 0.09329 ++ {0.0} {} {} 1.68772 0.31922 0.45604 ++ {0.0} {} {} 47.54017 0.81996 1.39951 ++ {0.0} {} 0.0 -0.0270 0 {} 0 0 0 131 {} 0.87985 0.02962 0.24072 ++ {0.0} {} {} 0.88990 0.14102 0.20145 ++ {0.0} {} {} 47.53692 0.79037 1.12910 ++ {0.0} {} 0.0 -2.6536 0 {} 0 0 0 132 {} 0.62399 0.01639 0.00804 ++ {0.0} {} {} 0.83897 0.19682 0.04014 ++ {0.0} {} {} 47.52552 1.01710 0.19970 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 133 {} 1.00068 0.03469 0.00143 ++ {0.0} {} {} 1.24971 0.23863 0.00389 ++ {0.0} {} {} 45.78107 0.65512 0.00982 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 134 {} 4.73348 0.01404 0.03131 ++ {0.0} {} {} 8.57131 0.17910 0.26120 ++ {0.0} {} {} 44.59915 0.82869 1.23554 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 135 {} 4.92618 0.01818 0.01272 ++ {0.0} {} {} 7.79669 0.27835 0.18161 ++ {0.0} {} {} 44.57007 0.72714 0.50890 ++ {0.0} {} 0.0 0.0073 0 {} 0 0 0 136 {} 4.86652 0.04297 0.06261 ++ {0.0} {} {} 7.80462 0.11290 0.33451 ++ {0.0} {} {} 44.59555 0.61698 0.88803 ++ {0.0} {} 0.0 0.0172 0 {} 0 0 0 137 {} 4.69894 0.02260 0.03229 ++ {0.0} {} {} 7.71472 0.21524 0.30748 ++ {0.0} {} {} 44.63012 0.51779 0.79830 ++ {0.0} {} 0.0 0.0207 0 {} 0 0 0 138 {} 4.82398 0.01481 0.02088 ++ {0.0} {} {} 7.63471 0.24010 0.34301 ++ {0.0} {} {} 44.55542 0.52759 0.73071 ++ {0.0} {} 0.0 0.0161 0 {} 0 0 0 139 {} 4.29766 0.08287 0.11839 ++ {0.0} {} {} 4.69059 0.13867 0.17075 ++ {0.0} {} {} 44.58237 1.57491 2.24987 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 140 {} 3.94580 0.03735 0.01022 ++ {0.0} {} {} 4.70147 0.17162 0.04107 ++ {0.0} {} {} 44.63474 0.78040 0.18677 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 141 {} 4.84632 0.01868 0.02440 ++ {0.0} {} {} 3.13629 0.25152 0.28530 ++ {0.0} {} {} 44.65109 0.27391 0.34198 ++ {0.0} {} 0.0 0.0126 0 {} 0 0 0 142 {} 4.90731 0.02666 0.02613 ++ {0.0} {} {} 2.99432 0.15532 0.33729 ++ {0.0} {} {} 44.71381 0.67082 0.65400 ++ {0.0} {} 0.0 0.0093 0 {} 0 0 0 143 {} 4.90857 0.03225 0.05381 ++ {0.0} {} {} 2.45383 0.19526 0.24117 ++ {0.0} {} {} 44.71548 0.32582 0.97480 ++ {0.0} {} 0.0 0.0135 0 {} 0 0 0 144 {} 4.51475 0.03311 0.00909 ++ {0.0} {} {} 1.99269 0.13262 0.03144 ++ {0.0} {} {} 44.59396 0.89602 0.21759 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 145 {} 4.73850 0.01408 0.02297 ++ {0.0} {} {} 1.68481 0.25907 0.37010 ++ {0.0} {} {} 44.62307 0.72577 1.14286 ++ {0.0} {} 0.0 0.0263 0 {} 0 0 0 146 {} 3.78856 0.03305 0.01837 ++ {0.0} {} {} 4.66903 0.17644 0.10753 ++ {0.0} {} {} 43.66986 1.13287 0.63549 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 147 {} 4.07603 0.02481 0.03804 ++ {0.0} {} {} 3.76151 0.14816 0.11170 ++ {0.0} {} {} 43.72237 0.77764 0.58627 ++ {0.0} {} 0.0 0.0076 0 {} 0 0 0 148 {} 4.00599 0.02854 0.04830 ++ {0.0} {} {} 3.76074 0.14949 0.11737 ++ {0.0} {} {} 43.72613 0.60360 0.47392 ++ {0.0} {} 0.0 0.0078 0 {} 0 0 0 149 {} 3.78475 0.03050 0.15631 ++ {0.0} {} {} 3.78517 0.12004 0.35158 ++ {0.0} {} {} 43.73955 0.78573 1.46872 ++ {0.0} {} 0.0 2.1074 0 {} 0 0 0 150 {} 3.74119 0.07534 0.10762 ++ {0.0} {} {} 3.22578 0.19016 0.28793 ++ {0.0} {} {} 43.51280 0.67323 1.19310 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 151 {} 3.67326 0.05274 0.07534 ++ {0.0} {} {} 3.22486 0.18985 0.29885 ++ {0.0} {} {} 43.51952 0.64405 1.11543 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 152 {} 3.21183 0.06802 0.11207 ++ {0.0} {} {} 3.22122 0.16425 0.23465 ++ {0.0} {} {} 43.48208 0.78733 1.12475 ++ {0.0} {} 0.0 12.7965 0 {} 0 0 0 153 {} 2.93972 0.02584 0.08469 ++ {0.0} {} {} 2.95184 0.15120 0.21724 ++ {0.0} {} {} 43.38377 0.84200 1.26639 ++ {0.0} {} 0.0 0.0180 0 {} 0 0 0 154 {} 3.21792 0.07035 0.20162 ++ {0.0} {} {} 1.75161 0.15623 0.48098 ++ {0.0} {} {} 43.50402 0.84139 1.46810 ++ {0.0} {} 0.0 0.2019 0 {} 0 0 0 155 {} 3.88978 0.04718 0.02735 ++ {0.0} {} {} 8.37112 0.09549 0.08800 ++ {0.0} {} {} 42.99672 0.63206 0.26620 ++ {0.0} {} 0.0 -0.0060 0 {} 0 0 0 156 {} 3.88801 0.04125 0.11036 ++ {0.0} {} {} 3.89600 0.14709 0.21012 ++ {0.0} {} {} 42.97561 0.62494 1.45848 ++ {0.0} {} 0.0 -0.2941 0 {} 0 0 0 157 {} 3.88317 0.05363 0.05740 ++ {0.0} {} {} 1.93922 0.29989 0.32171 ++ {0.0} {} {} 42.99094 0.74332 0.81823 ++ {0.0} {} 0.0 -0.0106 0 {} 0 0 0 158 {} 3.88576 0.04521 0.06246 ++ {0.0} {} {} 1.25047 0.16125 0.23876 ++ {0.0} {} {} 42.97585 0.63594 0.99394 ++ {0.0} {} 0.0 -0.0173 0 {} 0 0 0 159 {} 2.11413 0.02876 0.00578 ++ {0.0} {} {} 8.67469 0.05160 0.07371 ++ {0.0} {} {} 41.15126 0.71556 0.15647 ++ {0.0} {} 0.0 0.0053 0 {} 0 0 0 160 {} 4.59375 0.02641 0.01664 ++ {0.0} {} {} 7.59214 0.11239 0.06394 ++ {0.0} {} {} 41.04977 0.25805 0.32295 ++ {0.0} {} 0.0 -0.0066 0 {} 0 0 0 161 {} 4.67943 0.02038 0.01717 ++ {0.0} {} {} 3.12053 0.10149 0.08550 ++ {0.0} {} {} 41.06884 0.11904 0.22062 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 162 {} 2.12259 0.02038 0.04217 ++ {0.0} {} {} 1.76434 0.09488 0.16368 ++ {0.0} {} {} 41.16348 0.74959 1.38289 ++ {0.0} {} 0.0 0.0346 0 {} 0 0 0 163 {} 2.11650 0.02865 0.02443 ++ {0.0} {} {} 0.79780 0.36091 0.51559 ++ {0.0} {} {} 41.11696 0.54523 0.44036 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 164 {} 4.63854 0.01973 0.01379 ++ {0.0} {} {} 8.46576 0.17788 0.12436 ++ {0.0} {} {} 40.88757 0.48698 0.34045 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 165 {} 4.60188 0.03950 0.02606 ++ {0.0} {} {} 6.84860 0.25038 0.15580 ++ {0.0} {} {} 40.94193 0.42163 0.48582 ++ {0.0} {} 0.0 -0.0066 0 {} 0 0 0 166 {} 4.53377 0.03879 0.02090 ++ {0.0} {} {} 2.37288 0.15424 0.03066 ++ {0.0} {} {} 40.91676 0.44338 0.08814 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 167 {} 4.87701 0.03062 0.03625 ++ {0.0} {} {} 7.71616 0.14771 0.19195 ++ {0.0} {} {} 38.89302 0.76168 1.18512 ++ {0.0} {} 0.0 -0.0137 0 {} 0 0 0 168 {} 4.68581 0.00502 0.01405 ++ {0.0} {} {} 3.14707 0.22876 0.26345 ++ {0.0} {} {} 39.02780 0.61288 0.78010 ++ {0.0} {} 0.0 -0.0131 0 {} 0 0 0 169 {} 4.64850 0.03724 0.05320 ++ {0.0} {} {} 3.08538 0.10933 0.11072 ++ {0.0} {} {} 39.02901 0.39731 0.40235 ++ {0.0} {} 0.0 -0.0096 0 {} 0 0 0 170 {} 4.72789 0.01177 0.01880 ++ {0.0} {} {} 2.43153 0.08772 0.29329 ++ {0.0} {} {} 38.91599 0.74620 1.12709 ++ {0.0} {} 0.0 -0.0236 0 {} 0 0 0 171 {} 4.61665 0.02036 0.02914 ++ {0.0} {} {} 1.70376 0.17105 0.07867 ++ {0.0} {} {} 38.89372 0.85741 0.38233 ++ {0.0} {} 0.0 -0.0062 0 {} 0 0 0 172 {} 4.93631 0.02920 0.00104 ++ {0.0} {} {} 0.90039 0.25415 0.00310 ++ {0.0} {} {} 39.08694 0.50187 0.00615 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 173 {} 4.80616 0.01066 0.00852 ++ {0.0} {} {} 0.81112 0.06838 0.12030 ++ {0.0} {} {} 38.98755 0.48661 0.38912 ++ {0.0} {} 0.0 -0.0079 0 {} 0 0 0 174 {} 3.21391 0.03740 0.01153 ++ {0.0} {} {} 8.38180 0.16632 0.23063 ++ {0.0} {} {} 38.49715 1.05690 0.26514 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 175 {} 3.10385 0.03510 0.02776 ++ {0.0} {} {} 8.30788 0.10212 0.18432 ++ {0.0} {} {} 38.49218 0.80665 0.61183 ++ {0.0} {} 0.0 0.0077 0 {} 0 0 0 176 {} 3.21723 0.03742 0.03990 ++ {0.0} {} {} 7.11340 0.17008 0.18202 ++ {0.0} {} {} 38.50385 0.75560 0.80863 ++ {0.0} {} 0.0 0.0102 0 {} 0 0 0 177 {} 3.11138 0.06029 0.08340 ++ {0.0} {} {} 7.10485 0.18236 0.23241 ++ {0.0} {} {} 38.46250 0.70226 0.94557 ++ {0.0} {} 0.0 0.0134 0 {} 0 0 0 178 {} 3.10237 0.03992 0.00239 ++ {0.0} {} {} 4.17248 0.18867 0.01355 ++ {0.0} {} {} 38.44585 0.70875 0.05073 ++ {0.0} {} 0.0 0.0049 0 {} 0 0 0 179 {} 3.22776 0.07257 0.18296 ++ {0.0} {} {} 3.19585 0.08329 0.26176 ++ {0.0} {} {} 38.44463 0.78477 1.12110 ++ {0.0} {} 0.0 0.1044 0 {} 0 0 0 180 {} 3.10110 0.07375 0.18296 ++ {0.0} {} {} 3.12853 0.24866 0.35523 ++ {0.0} {} {} 38.53262 1.00290 1.43272 ++ {0.0} {} 0.0 0.1583 0 {} 0 0 0 181 {} 2.58044 0.06349 0.01664 ++ {0.0} {} {} 8.36228 0.12758 0.03887 ++ {0.0} {} {} 37.15212 0.55970 0.17052 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 182 {} 2.57645 0.04276 0.03192 ++ {0.0} {} {} 4.08612 0.21921 0.14776 ++ {0.0} {} {} 37.19466 0.57096 0.36322 ++ {0.0} {} 0.0 0.0070 0 {} 0 0 0 183 {} 2.40541 0.04571 0.06105 ++ {0.0} {} {} 4.08449 0.19925 0.25051 ++ {0.0} {} {} 37.05601 0.85695 1.22421 ++ {0.0} {} 0.0 0.0132 0 {} 0 0 0 184 {} 3.08175 0.06027 0.24817 ++ {0.0} {} {} 3.08246 0.14653 0.36463 ++ {0.0} {} {} 36.93375 0.44331 1.39326 ++ {0.0} {} 0.0 0.1853 0 {} 0 0 0 185 {} 2.57228 0.06274 0.17227 ++ {0.0} {} {} 2.56974 0.14284 0.20405 ++ {0.0} {} {} 37.13942 0.71859 1.02656 ++ {0.0} {} 0.0 0.2144 0 {} 0 0 0 186 {} 2.57279 0.05120 0.14215 ++ {0.0} {} {} 2.26846 0.17157 0.28357 ++ {0.0} {} {} 37.12891 0.71295 1.01849 ++ {0.0} {} 0.0 0.0967 0 {} 0 0 0 187 {} 4.82680 0.02335 0.03218 ++ {0.0} {} {} 8.15745 0.06917 0.32166 ++ {0.0} {} {} 36.61988 0.58970 0.90882 ++ {0.0} {} 0.0 -0.0198 0 {} 0 0 0 188 {} 4.92556 0.02674 0.01725 ++ {0.0} {} {} 3.21365 0.16704 0.12166 ++ {0.0} {} {} 36.61822 0.52399 0.38165 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 189 {} 4.49422 0.03767 0.05381 ++ {0.0} {} {} 2.30412 0.17345 0.15549 ++ {0.0} {} {} 36.61119 1.18524 1.06903 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 190 {} 2.06664 0.03064 0.04710 ++ {0.0} {} {} 2.29000 0.20678 0.29357 ++ {0.0} {} {} 36.61911 0.92757 1.32511 ++ {0.0} {} 0.0 0.0418 0 {} 0 0 0 191 {} 4.70199 0.02718 0.03160 ++ {0.0} {} {} 8.40163 0.20912 0.30444 ++ {0.0} {} {} 36.20502 0.34388 1.08077 ++ {0.0} {} 0.0 -0.0152 0 {} 0 0 0 192 {} 3.82023 0.04868 0.05454 ++ {0.0} {} {} 8.37716 0.23320 0.29093 ++ {0.0} {} {} 36.47634 0.68731 1.19899 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 193 {} 2.33097 0.03583 0.01740 ++ {0.0} {} {} 8.41763 0.22496 0.09900 ++ {0.0} {} {} 36.33672 0.86334 0.41907 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 194 {} 3.82853 0.04460 0.04255 ++ {0.0} {} {} 8.09384 0.19015 0.27164 ++ {0.0} {} {} 36.48160 0.58721 0.56465 ++ {0.0} {} 0.0 -0.0091 0 {} 0 0 0 195 {} 2.41321 0.02727 0.04487 ++ {0.0} {} {} 7.81014 0.13339 0.06782 ++ {0.0} {} {} 36.22304 0.69012 0.35088 ++ {0.0} {} 0.0 0.0064 0 {} 0 0 0 196 {} 4.16748 0.04770 0.13724 ++ {0.0} {} {} 4.17142 0.18075 0.25822 ++ {0.0} {} {} 36.41985 0.70745 1.23743 ++ {0.0} {} 0.0 -0.4252 0 {} 0 0 0 197 {} 3.43982 0.03715 0.01021 ++ {0.0} {} {} 4.17361 0.21027 0.06764 ++ {0.0} {} {} 36.40176 0.70593 0.21825 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 198 {} 2.30956 0.14857 0.18209 ++ {0.0} {} {} 4.20947 0.12238 0.16340 ++ {0.0} {} {} 36.47713 0.52391 0.69952 ++ {0.0} {} 0.0 0.0143 0 {} 0 0 0 199 {} 4.16832 0.05164 0.06103 ++ {0.0} {} {} 3.49041 0.17518 0.20661 ++ {0.0} {} {} 36.40255 0.36449 0.42349 ++ {0.0} {} 0.0 -0.0113 0 {} 0 0 0 200 {} 2.38287 0.05173 0.03234 ++ {0.0} {} {} 3.20363 0.16859 0.03484 ++ {0.0} {} {} 36.25317 0.75709 0.15646 ++ {0.0} {} 0.0 0.0053 0 {} 0 0 0 201 {} 2.28156 0.02639 0.04834 ++ {0.0} {} {} 3.21342 0.09555 0.13154 ++ {0.0} {} {} 36.41161 0.78698 0.52246 ++ {0.0} {} 0.0 0.0071 0 {} 0 0 0 202 {} 4.16457 0.04330 0.07759 ++ {0.0} {} {} 3.06524 0.18301 0.31610 ++ {0.0} {} {} 36.42914 0.53928 1.02402 ++ {0.0} {} 0.0 -0.0323 0 {} 0 0 0 203 {} 2.75217 0.03424 0.04892 ++ {0.0} {} {} 2.39143 0.11842 0.13096 ++ {0.0} {} {} 36.36779 1.25542 0.38688 ++ {0.0} {} 0.0 0.0057 0 {} 0 0 0 204 {} 2.42321 0.05274 0.07534 ++ {0.0} {} {} 2.38635 0.22265 0.31807 ++ {0.0} {} {} 36.39611 0.51883 1.63061 ++ {0.0} {} 0.0 1.1576 0 {} 0 0 0 205 {} 4.80512 0.01216 0.05381 ++ {0.0} {} {} 2.31059 0.24039 0.34342 ++ {0.0} {} {} 36.46194 0.65706 1.55318 ++ {0.0} {} 0.0 -0.0676 0 {} 0 0 0 206 {} 4.45202 0.03767 0.05381 ++ {0.0} {} {} 2.29721 0.24108 0.18796 ++ {0.0} {} {} 36.40978 0.48173 0.82178 ++ {0.0} {} 0.0 -0.0072 0 {} 0 0 0 207 {} 3.14531 0.05043 0.07205 ++ {0.0} {} {} 2.30013 0.25183 0.24337 ++ {0.0} {} {} 36.37787 0.90884 0.88025 ++ {0.0} {} 0.0 0.0092 0 {} 0 0 0 208 {} 2.28215 0.11354 0.20184 ++ {0.0} {} {} 2.28777 0.21058 0.30083 ++ {0.0} {} {} 36.43514 0.64967 1.59109 ++ {0.0} {} 0.0 2.5360 0 {} 0 0 0 209 {} 4.64431 0.01828 0.01307 ++ {0.0} {} {} 1.27021 0.15191 0.10859 ++ {0.0} {} {} 36.16901 0.54358 0.38856 ++ {0.0} {} 0.0 -0.0074 0 {} 0 0 0 210 {} 4.58557 0.02287 0.01092 ++ {0.0} {} {} 1.24117 0.26629 0.14015 ++ {0.0} {} {} 36.24429 0.96276 0.49731 ++ {0.0} {} 0.0 -0.0063 0 {} 0 0 0 211 {} 4.56367 0.02218 0.01013 ++ {0.0} {} {} 0.89888 0.12288 0.05596 ++ {0.0} {} {} 36.17507 0.45088 0.64411 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 212 {} 4.05216 0.03506 0.00546 ++ {0.0} {} {} 0.92277 0.12194 0.02059 ++ {0.0} {} {} 36.17363 0.55497 0.09371 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 213 {} 2.36892 0.03978 0.02096 ++ {0.0} {} {} 7.80443 0.15355 0.07305 ++ {0.0} {} {} 36.12592 0.63541 0.30229 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 214 {} 4.67168 0.03455 0.03583 ++ {0.0} {} {} 7.60020 0.36091 0.51559 ++ {0.0} {} {} 35.95585 0.67804 0.71025 ++ {0.0} {} 0.0 -0.0100 0 {} 0 0 0 215 {} 3.63168 0.03674 0.08155 ++ {0.0} {} {} 3.64230 0.14054 0.33003 ++ {0.0} {} {} 36.10249 0.62466 1.61280 ++ {0.0} {} 0.0 -0.1768 0 {} 0 0 0 216 {} 4.50197 0.01879 0.01382 ++ {0.0} {} {} -0.03863 0.16009 0.05469 ++ {0.0} {} {} 36.02093 0.54043 0.18462 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 217 {} 3.88140 0.05838 0.07184 ++ {0.0} {} {} 8.46242 0.17070 0.24937 ++ {0.0} {} {} 35.51875 0.78721 1.08256 ++ {0.0} {} 0.0 -0.0143 0 {} 0 0 0 218 {} 3.48503 0.06609 0.07147 ++ {0.0} {} {} 8.38478 0.17308 0.19473 ++ {0.0} {} {} 35.67195 0.53211 0.59789 ++ {0.0} {} 0.0 0.0108 0 {} 0 0 0 219 {} 3.06545 0.02658 0.04080 ++ {0.0} {} {} 8.39272 0.17403 0.08138 ++ {0.0} {} {} 35.58555 0.73857 0.34347 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 220 {} 2.44696 0.04531 0.05913 ++ {0.0} {} {} 8.29818 0.20186 0.26055 ++ {0.0} {} {} 35.67259 0.70419 0.93448 ++ {0.0} {} 0.0 0.0128 0 {} 0 0 0 221 {} 4.21353 0.03767 0.05381 ++ {0.0} {} {} 8.11322 0.14354 0.36690 ++ {0.0} {} {} 35.55270 1.09960 1.38441 ++ {0.0} {} 0.0 -0.0139 0 {} 0 0 0 222 {} 3.47923 0.04962 0.06108 ++ {0.0} {} {} 7.83523 0.13233 0.15772 ++ {0.0} {} {} 35.63570 0.61142 0.72875 ++ {0.0} {} 0.0 0.0118 0 {} 0 0 0 223 {} 3.06273 0.06156 0.09686 ++ {0.0} {} {} 7.84941 0.14240 0.18546 ++ {0.0} {} {} 35.68874 0.62099 0.80879 ++ {0.0} {} 0.0 0.0136 0 {} 0 0 0 224 {} 3.88298 0.02589 0.00457 ++ {0.0} {} {} 7.09570 0.17158 0.02970 ++ {0.0} {} {} 35.54086 0.95067 0.18465 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 225 {} 4.37822 0.03432 0.04831 ++ {0.0} {} {} 4.36246 0.14222 0.24626 ++ {0.0} {} {} 35.59978 0.69131 1.04403 ++ {0.0} {} 0.0 -0.0188 0 {} 0 0 0 226 {} 3.06397 0.05131 0.06504 ++ {0.0} {} {} 4.17735 0.20979 0.26095 ++ {0.0} {} {} 35.63264 0.66336 0.86758 ++ {0.0} {} 0.0 0.0136 0 {} 0 0 0 227 {} 3.88269 0.07126 0.23230 ++ {0.0} {} {} 3.88364 0.13321 0.19029 ++ {0.0} {} {} 35.50328 0.72615 1.03735 ++ {0.0} {} 0.0 -0.3869 0 {} 0 0 0 228 {} 3.48314 0.06477 0.07129 ++ {0.0} {} {} 3.82269 0.08553 0.24480 ++ {0.0} {} {} 35.62830 0.72950 0.87671 ++ {0.0} {} 0.0 0.0117 0 {} 0 0 0 229 {} 3.48259 0.06102 0.15507 ++ {0.0} {} {} 3.48721 0.18499 0.26427 ++ {0.0} {} {} 35.64713 0.66709 1.43694 ++ {0.0} {} 0.0 0.1108 0 {} 0 0 0 230 {} 3.05898 0.05179 0.14887 ++ {0.0} {} {} 3.48561 0.18796 0.31340 ++ {0.0} {} {} 35.64557 0.66067 1.40782 ++ {0.0} {} 0.0 0.0771 0 {} 0 0 0 231 {} 4.22787 0.02994 0.01603 ++ {0.0} {} {} 3.23700 0.26766 0.14167 ++ {0.0} {} {} 35.65361 1.01995 0.53931 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 232 {} 3.48180 0.05389 0.14168 ++ {0.0} {} {} 3.05968 0.19190 0.27415 ++ {0.0} {} {} 35.63886 0.65926 1.40117 ++ {0.0} {} 0.0 0.0782 0 {} 0 0 0 233 {} 3.05515 0.08094 0.13991 ++ {0.0} {} {} 3.05994 0.19156 0.27366 ++ {0.0} {} {} 35.70310 0.29739 1.60963 ++ {0.0} {} 0.0 0.1728 0 {} 0 0 0 234 {} 3.88323 0.04318 0.15141 ++ {0.0} {} {} 2.11069 0.13513 0.42470 ++ {0.0} {} {} 35.53254 0.80506 1.42463 ++ {0.0} {} 0.0 -0.0357 0 {} 0 0 0 235 {} 4.22545 0.05623 0.10390 ++ {0.0} {} {} 2.02058 0.36091 0.51559 ++ {0.0} {} {} 35.63549 1.20809 1.72585 ++ {0.0} {} 0.0 -0.0286 0 {} 0 0 0 236 {} 3.83863 0.04796 0.05841 ++ {0.0} {} {} 8.40278 0.16107 0.21710 ++ {0.0} {} {} 35.28563 0.63541 0.82289 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 237 {} 4.17078 0.06848 0.09692 ++ {0.0} {} {} 8.11463 0.13880 0.36575 ++ {0.0} {} {} 35.17088 1.07573 1.54545 ++ {0.0} {} 0.0 -0.0162 0 {} 0 0 0 238 {} 3.84183 0.04642 0.04143 ++ {0.0} {} {} 7.89621 0.09220 0.16910 ++ {0.0} {} {} 35.30325 0.51585 0.43681 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 239 {} 4.21068 0.03764 0.02413 ++ {0.0} {} {} 7.10954 0.19810 0.11616 ++ {0.0} {} {} 35.26591 0.57394 0.33453 ++ {0.0} {} 0.0 -0.0067 0 {} 0 0 0 240 {} 4.17047 0.02345 0.00157 ++ {0.0} {} {} 7.11374 0.14897 0.00429 ++ {0.0} {} {} 35.10177 0.57688 0.01662 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 241 {} 4.70743 0.02502 0.03172 ++ {0.0} {} {} 6.86042 0.14925 0.26836 ++ {0.0} {} {} 35.24607 0.91805 1.31151 ++ {0.0} {} 0.0 -0.0280 0 {} 0 0 0 242 {} 4.65220 0.01688 0.04097 ++ {0.0} {} {} 6.86404 0.16214 0.17774 ++ {0.0} {} {} 35.15862 0.90136 0.95202 ++ {0.0} {} 0.0 -0.0105 0 {} 0 0 0 243 {} 4.45209 0.02240 0.00216 ++ {0.0} {} {} 6.69884 0.12593 0.02511 ++ {0.0} {} {} 35.24876 0.64556 0.06082 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 244 {} 4.21199 0.05156 0.06123 ++ {0.0} {} {} 6.67706 0.17376 0.22645 ++ {0.0} {} {} 35.28260 0.64314 0.79151 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 245 {} 3.84260 0.04360 0.18774 ++ {0.0} {} {} 3.84178 0.18221 0.32286 ++ {0.0} {} {} 35.29329 0.32675 1.02693 ++ {0.0} {} 0.0 -0.3927 0 {} 0 0 0 246 {} 4.65041 0.02025 0.00234 ++ {0.0} {} {} 3.50304 0.06904 0.00801 ++ {0.0} {} {} 35.35295 0.31986 0.03712 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 247 {} 3.84071 0.04321 0.05733 ++ {0.0} {} {} 3.11740 0.17571 0.25477 ++ {0.0} {} {} 35.26267 0.64051 0.83252 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 248 {} 2.19979 0.05882 0.14263 ++ {0.0} {} {} 2.19714 0.20225 0.28892 ++ {0.0} {} {} 35.12597 0.66458 0.94940 ++ {0.0} {} 0.0 0.2475 0 {} 0 0 0 249 {} 2.04531 0.03648 0.04805 ++ {0.0} {} {} 2.21865 0.12506 0.18453 ++ {0.0} {} {} 35.13330 0.78497 1.29019 ++ {0.0} {} 0.0 0.0181 0 {} 0 0 0 250 {} 4.67833 0.02177 0.02072 ++ {0.0} {} {} 1.81821 0.11479 0.10774 ++ {0.0} {} {} 35.25045 0.43072 0.40427 ++ {0.0} {} 0.0 -0.0089 0 {} 0 0 0 251 {} 3.84125 0.04280 0.07883 ++ {0.0} {} {} 1.88718 0.10145 0.31884 ++ {0.0} {} {} 35.27029 0.73403 1.50598 ++ {0.0} {} 0.0 -0.0354 0 {} 0 0 0 252 {} 4.24752 0.05274 0.06226 ++ {0.0} {} {} 1.45240 0.14316 0.18092 ++ {0.0} {} {} 35.22397 0.91715 1.14110 ++ {0.0} {} 0.0 -0.0129 0 {} 0 0 0 253 {} 4.13093 0.01727 0.00032 ++ {0.0} {} {} 1.19302 0.26273 0.00580 ++ {0.0} {} {} 35.13908 0.01776 0.02537 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 254 {} 4.73102 0.01324 0.02053 ++ {0.0} {} {} -0.01756 0.16991 0.32888 ++ {0.0} {} {} 35.18328 0.50647 0.77111 ++ {0.0} {} 0.0 -0.0211 0 {} 0 0 0 255 {} 4.59361 0.01855 0.03150 ++ {0.0} {} {} 8.58334 0.15254 0.11247 ++ {0.0} {} {} 34.91086 0.70016 0.51623 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 256 {} 4.09660 0.05278 0.09353 ++ {0.0} {} {} 8.29177 0.36091 0.51559 ++ {0.0} {} {} 34.77870 0.92387 1.28173 ++ {0.0} {} 0.0 -0.0163 0 {} 0 0 0 257 {} 4.02801 0.04861 0.07799 ++ {0.0} {} {} 8.00943 0.16105 0.35878 ++ {0.0} {} {} 34.92202 0.77747 1.11067 ++ {0.0} {} 0.0 -0.0292 0 {} 0 0 0 258 {} 4.09140 0.05137 0.08246 ++ {0.0} {} {} 7.90292 0.08802 0.31854 ++ {0.0} {} {} 34.73778 0.72057 1.16679 ++ {0.0} {} 0.0 -0.0195 0 {} 0 0 0 259 {} 4.52539 0.01435 0.02021 ++ {0.0} {} {} 7.18952 0.24992 0.18725 ++ {0.0} {} {} 34.80987 0.88206 0.66543 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 260 {} 4.48416 0.02260 0.03229 ++ {0.0} {} {} 7.17522 0.18230 0.01090 ++ {0.0} {} {} 34.90302 0.63189 0.03778 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 261 {} 4.41460 0.02063 0.01255 ++ {0.0} {} {} 4.07796 0.14615 0.03544 ++ {0.0} {} {} 34.83906 0.67398 0.16346 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 262 {} 4.09399 0.06777 0.10894 ++ {0.0} {} {} 4.09380 0.18254 0.26077 ++ {0.0} {} {} 34.74720 0.90450 1.29214 ++ {0.0} {} 0.0 -1.4915 0 {} 0 0 0 263 {} 4.02443 0.06780 0.09686 ++ {0.0} {} {} 4.02325 0.14747 0.34200 ++ {0.0} {} {} 34.90336 1.33566 1.90808 ++ {0.0} {} 0.0 -0.9156 0 {} 0 0 0 264 {} 4.16981 0.05119 0.07639 ++ {0.0} {} {} 3.22377 0.20473 0.30700 ++ {0.0} {} {} 34.82146 1.05460 1.40639 ++ {0.0} {} 0.0 -0.0178 0 {} 0 0 0 265 {} 4.64384 0.03894 0.03734 ++ {0.0} {} {} 2.80624 0.21643 0.20700 ++ {0.0} {} {} 34.88356 0.42129 0.39797 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 266 {} 4.09279 0.06229 0.11741 ++ {0.0} {} {} 2.20137 0.29283 0.41833 ++ {0.0} {} {} 34.77065 0.92065 1.31522 ++ {0.0} {} 0.0 -0.1228 0 {} 0 0 0 267 {} 4.16537 0.05274 0.07534 ++ {0.0} {} {} 2.11625 0.16694 0.49627 ++ {0.0} {} {} 34.64724 0.54916 1.72593 ++ {0.0} {} 0.0 -0.0588 0 {} 0 0 0 268 {} 4.02474 0.06780 0.09686 ++ {0.0} {} {} 2.13612 0.17267 0.24667 ++ {0.0} {} {} 34.91271 0.92134 1.31619 ++ {0.0} {} 0.0 -0.0957 0 {} 0 0 0 269 {} 4.51369 0.01603 0.00944 ++ {0.0} {} {} 1.45591 0.13728 0.02713 ++ {0.0} {} {} 34.64651 0.57506 0.11366 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 270 {} 2.39684 0.03767 0.00861 ++ {0.0} {} {} 7.60202 0.16326 0.03943 ++ {0.0} {} {} 34.30219 1.14322 0.25805 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 271 {} 4.56927 0.03518 0.02963 ++ {0.0} {} {} 1.44238 0.16144 0.13290 ++ {0.0} {} {} 34.41372 0.69899 0.57541 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 272 {} 2.60580 0.05391 0.01384 ++ {0.0} {} {} 8.54045 0.28555 0.02962 ++ {0.0} {} {} 34.17448 0.62158 0.07233 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 273 {} 2.54940 0.06113 0.07381 ++ {0.0} {} {} 8.01179 0.18890 0.27055 ++ {0.0} {} {} 34.13151 0.63322 0.80804 ++ {0.0} {} 0.0 0.0131 0 {} 0 0 0 274 {} 2.40166 0.04292 0.04976 ++ {0.0} {} {} 8.03344 0.22981 0.27602 ++ {0.0} {} {} 34.12482 0.73560 0.91500 ++ {0.0} {} 0.0 0.0122 0 {} 0 0 0 275 {} 2.46557 0.04870 0.04177 ++ {0.0} {} {} 7.90437 0.15264 0.12388 ++ {0.0} {} {} 34.09468 1.07250 0.91578 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 276 {} 2.46595 0.02487 0.01816 ++ {0.0} {} {} 7.57275 0.14524 0.07148 ++ {0.0} {} {} 34.13388 0.59003 0.29037 ++ {0.0} {} 0.0 0.0063 0 {} 0 0 0 277 {} 4.71314 0.03073 0.04665 ++ {0.0} {} {} 7.37046 0.14856 0.25485 ++ {0.0} {} {} 34.08580 1.15207 1.64582 ++ {0.0} {} 0.0 -0.0315 0 {} 0 0 0 278 {} 2.54295 0.08902 0.12307 ++ {0.0} {} {} 4.06657 0.22846 0.37300 ++ {0.0} {} {} 34.13787 0.70828 1.18859 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 279 {} 2.41047 0.08929 0.12175 ++ {0.0} {} {} 4.08238 0.28118 0.40169 ++ {0.0} {} {} 34.06117 0.97859 1.44818 ++ {0.0} {} 0.0 0.0276 0 {} 0 0 0 280 {} 2.54072 0.08287 0.11839 ++ {0.0} {} {} 2.51449 0.17616 0.25166 ++ {0.0} {} {} 34.16256 0.65117 1.51134 ++ {0.0} {} 0.0 1.4143 0 {} 0 0 0 281 {} 4.49553 0.03767 0.05381 ++ {0.0} {} {} 2.38263 0.13835 0.11938 ++ {0.0} {} {} 34.08574 0.67011 0.57821 ++ {0.0} {} 0.0 -0.0084 0 {} 0 0 0 282 {} 4.43769 0.03767 0.05381 ++ {0.0} {} {} 2.38443 0.13209 0.11175 ++ {0.0} {} {} 34.11653 0.67432 0.57049 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 283 {} 4.34921 0.02260 0.03229 ++ {0.0} {} {} 2.40265 0.11222 0.03592 ++ {0.0} {} {} 34.09383 0.84372 0.26816 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 284 {} 4.31124 0.03767 0.05381 ++ {0.0} {} {} 2.36718 0.09495 0.09503 ++ {0.0} {} {} 34.19875 0.70171 0.31781 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 285 {} 2.88145 0.05274 0.07534 ++ {0.0} {} {} 2.38500 0.13407 0.12449 ++ {0.0} {} {} 34.05869 0.99833 0.89582 ++ {0.0} {} 0.0 0.0089 0 {} 0 0 0 286 {} 2.82122 0.06780 0.09686 ++ {0.0} {} {} 2.37863 0.09554 0.24457 ++ {0.0} {} {} 34.07163 0.74210 0.88350 ++ {0.0} {} 0.0 0.0112 0 {} 0 0 0 287 {} 2.36934 0.08458 0.15703 ++ {0.0} {} {} 2.37698 0.18919 0.27027 ++ {0.0} {} {} 34.06545 0.98435 1.40622 ++ {0.0} {} 0.0 4.4748 0 {} 0 0 0 288 {} 2.00542 0.01839 0.01459 ++ {0.0} {} {} 2.36435 0.09241 0.07329 ++ {0.0} {} {} 33.93940 0.19743 0.15657 ++ {0.0} {} 0.0 0.0079 0 {} 0 0 0 289 {} 4.04534 0.04692 0.06976 ++ {0.0} {} {} 0.90097 0.15776 0.26909 ++ {0.0} {} {} 34.10470 0.83036 1.29393 ++ {0.0} {} 0.0 -0.0224 0 {} 0 0 0 290 {} 4.66577 0.00731 0.01425 ++ {0.0} {} {} -0.04334 0.22993 0.20918 ++ {0.0} {} {} 33.88900 0.51670 0.45772 ++ {0.0} {} 0.0 -0.0085 0 {} 0 0 0 291 {} 4.61296 0.02028 0.01056 ++ {0.0} {} {} -0.01961 0.07827 0.04094 ++ {0.0} {} {} 34.04240 0.67718 0.16099 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 292 {} 4.53959 0.03499 0.00291 ++ {0.0} {} {} -0.04449 0.18995 0.01087 ++ {0.0} {} {} 34.01580 0.49565 0.02829 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 293 {} 2.43274 0.02515 0.01115 ++ {0.0} {} {} 0.89847 0.10494 0.04301 ++ {0.0} {} {} 33.61219 0.45161 0.18511 ++ {0.0} {} 0.0 0.0060 0 {} 0 0 0 294 {} 4.58285 0.02155 0.00649 ++ {0.0} {} {} 0.82429 0.22628 0.08215 ++ {0.0} {} {} 33.78994 0.71632 0.21572 ++ {0.0} {} 0.0 -0.0056 0 {} 0 0 0 295 {} 4.60352 0.01725 0.02558 ++ {0.0} {} {} 8.74871 0.09957 0.13658 ++ {0.0} {} {} 32.96513 0.65520 0.39963 ++ {0.0} {} 0.0 -0.0068 0 {} 0 0 0 296 {} 4.59424 0.03603 0.02878 ++ {0.0} {} {} 8.13890 0.13863 0.20363 ++ {0.0} {} {} 32.86343 0.78173 0.54009 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 297 {} 4.25093 0.06308 0.27633 ++ {0.0} {} {} 4.25369 0.16559 0.23655 ++ {0.0} {} {} 32.93069 1.19594 1.70849 ++ {0.0} {} 0.0 -1.4791 0 {} 0 0 0 298 {} 4.06291 0.04812 0.13991 ++ {0.0} {} {} 4.06830 0.13813 0.33683 ++ {0.0} {} {} 32.94029 0.85689 1.22413 ++ {0.0} {} 0.0 -0.2976 0 {} 0 0 0 299 {} 4.06042 0.03551 0.01903 ++ {0.0} {} {} 2.42909 0.07611 0.08801 ++ {0.0} {} {} 33.01116 0.55609 0.54511 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 300 {} 4.24904 0.08139 0.17145 ++ {0.0} {} {} 2.06161 0.36091 0.51559 ++ {0.0} {} {} 33.03954 1.20812 1.72589 ++ {0.0} {} 0.0 -0.0400 0 {} 0 0 0 301 {} 4.06093 0.04603 0.07688 ++ {0.0} {} {} 1.79477 0.19098 0.35047 ++ {0.0} {} {} 32.95972 0.87463 1.36545 ++ {0.0} {} 0.0 -0.0296 0 {} 0 0 0 302 {} 1.76184 0.06178 0.16916 ++ {0.0} {} {} 1.77504 0.20842 0.29775 ++ {0.0} {} {} 32.89812 0.84867 1.46733 ++ {0.0} {} 0.0 0.2273 0 {} 0 0 0 303 {} 4.23894 0.04605 0.06196 ++ {0.0} {} {} 8.36681 0.15512 0.24199 ++ {0.0} {} {} 32.49588 0.90277 1.35269 ++ {0.0} {} 0.0 -0.0167 0 {} 0 0 0 304 {} 4.97394 0.04449 0.02948 ++ {0.0} {} {} 8.06324 0.15353 0.07260 ++ {0.0} {} {} 32.60462 0.76140 0.36006 ++ {0.0} {} 0.0 -0.0062 0 {} 0 0 0 305 {} 4.94625 0.03241 0.01445 ++ {0.0} {} {} 7.87980 0.19657 0.08291 ++ {0.0} {} {} 32.52987 1.21257 0.67888 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 306 {} 4.56061 0.04831 0.03833 ++ {0.0} {} {} 7.70552 0.24331 0.19225 ++ {0.0} {} {} 32.62311 0.57551 1.04416 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 307 {} 4.32359 0.02609 0.00786 ++ {0.0} {} {} 3.23254 0.15490 0.04009 ++ {0.0} {} {} 32.50035 0.76329 0.19755 ++ {0.0} {} 0.0 -0.0055 0 {} 0 0 0 308 {} 4.85752 0.02796 0.03795 ++ {0.0} {} {} 2.04463 0.18025 0.25750 ++ {0.0} {} {} 32.63594 1.57491 2.24987 ++ {0.0} {} 0.0 -0.0238 0 {} 0 0 0 309 {} 4.30998 0.05274 0.07534 ++ {0.0} {} {} 1.81976 0.36091 0.51559 ++ {0.0} {} {} 32.54243 1.02900 1.53652 ++ {0.0} {} 0.0 -0.0266 0 {} 0 0 0 310 {} 4.23827 0.06093 0.10178 ++ {0.0} {} {} 1.77762 0.10696 0.33617 ++ {0.0} {} {} 32.53197 1.07685 1.53836 ++ {0.0} {} 0.0 -0.0360 0 {} 0 0 0 311 {} 4.98244 0.04093 0.02871 ++ {0.0} {} {} 0.95057 0.13944 0.18540 ++ {0.0} {} {} 32.62182 0.70369 0.48809 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 312 {} 4.67038 0.03268 0.03932 ++ {0.0} {} {} 0.07775 0.10514 0.14422 ++ {0.0} {} {} 32.53237 0.51092 0.70088 ++ {0.0} {} 0.0 -0.0151 0 {} 0 0 0 313 {} 4.74092 0.00952 0.01386 ++ {0.0} {} {} 8.67597 0.05529 0.17718 ++ {0.0} {} {} 32.17643 0.66093 0.88157 ++ {0.0} {} 0.0 -0.0175 0 {} 0 0 0 314 {} 4.73930 0.01262 0.01982 ++ {0.0} {} {} 8.27065 0.09903 0.15536 ++ {0.0} {} {} 32.20685 0.48181 0.75724 ++ {0.0} {} 0.0 -0.0220 0 {} 0 0 0 315 {} 4.35156 0.03685 0.03777 ++ {0.0} {} {} 7.93607 0.23875 0.24563 ++ {0.0} {} {} 32.32173 1.06401 1.13539 ++ {0.0} {} 0.0 -0.0097 0 {} 0 0 0 316 {} 4.33675 0.06740 0.23369 ++ {0.0} {} {} 4.33972 0.17789 0.31937 ++ {0.0} {} {} 32.26694 0.84275 1.20393 ++ {0.0} {} 0.0 -0.9316 0 {} 0 0 0 317 {} 2.39994 0.03543 0.00278 ++ {0.0} {} {} 2.77125 0.16782 0.00932 ++ {0.0} {} {} 32.07975 0.65966 0.03663 ++ {0.0} {} 0.0 0.0049 0 {} 0 0 0 318 {} 2.65292 0.05274 0.07534 ++ {0.0} {} {} 2.62264 0.19315 0.27593 ++ {0.0} {} {} 32.06407 0.62606 0.89437 ++ {0.0} {} 0.0 0.5914 0 {} 0 0 0 319 {} 2.59778 0.05274 0.07534 ++ {0.0} {} {} 2.63085 0.20281 0.28973 ++ {0.0} {} {} 32.07985 0.66161 0.94516 ++ {0.0} {} 0.0 0.6043 0 {} 0 0 0 320 {} 4.47916 0.01026 0.00123 ++ {0.0} {} {} 2.29513 0.09330 0.01121 ++ {0.0} {} {} 32.24588 0.33958 0.04079 ++ {0.0} {} 0.0 -0.0051 0 {} 0 0 0 321 {} 4.39672 0.02978 0.02510 ++ {0.0} {} {} 2.31665 0.14574 0.10470 ++ {0.0} {} {} 32.22095 0.50904 0.36569 ++ {0.0} {} 0.0 -0.0074 0 {} 0 0 0 322 {} 4.47915 0.01727 0.00786 ++ {0.0} {} {} 1.92550 0.15684 0.07138 ++ {0.0} {} {} 32.25561 0.54125 0.24631 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 323 {} 4.87692 0.00996 0.01462 ++ {0.0} {} {} 8.82734 0.36091 0.51559 ++ {0.0} {} {} 31.55568 0.30101 0.44158 ++ {0.0} {} 0.0 -0.0178 0 {} 0 0 0 324 {} 4.81853 0.01423 0.02928 ++ {0.0} {} {} 8.18455 0.36091 0.51559 ++ {0.0} {} {} 31.54030 0.26420 0.48105 ++ {0.0} {} 0.0 -0.0530 0 {} 0 0 0 325 {} 4.64214 0.08287 0.11839 ++ {0.0} {} {} 8.09569 0.36091 0.51559 ++ {0.0} {} {} 31.54555 0.24769 0.36782 ++ {0.0} {} 0.0 -0.0184 0 {} 0 0 0 326 {} 4.41584 0.03532 0.05046 ++ {0.0} {} {} 8.04718 0.24816 0.35451 ++ {0.0} {} {} 31.54808 0.31757 0.25738 ++ {0.0} {} 0.0 -0.0080 0 {} 0 0 0 327 {} 4.11321 0.04075 0.01053 ++ {0.0} {} {} 7.79800 0.14409 0.06813 ++ {0.0} {} {} 31.54808 0.28661 0.06568 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 328 {} 4.33688 0.03767 0.05381 ++ {0.0} {} {} 7.61428 0.15978 0.25033 ++ {0.0} {} {} 31.54730 0.30742 0.23715 ++ {0.0} {} 0.0 -0.0077 0 {} 0 0 0 329 {} 4.17002 0.03392 0.01956 ++ {0.0} {} {} 7.00228 0.09679 0.13827 ++ {0.0} {} {} 31.56868 0.35035 0.17981 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 330 {} 4.72599 0.01341 0.03045 ++ {0.0} {} {} 4.69362 0.18338 0.27129 ++ {0.0} {} {} 31.54173 0.31857 0.63675 ++ {0.0} {} 0.0 -7.8320 0 {} 0 0 0 331 {} 4.89529 0.01740 0.02275 ++ {0.0} {} {} 0.06402 0.11051 0.30922 ++ {0.0} {} {} 31.56452 0.23583 0.29568 ++ {0.0} {} 0.0 -0.0127 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 10 2 . . H 1 H . . 6595.659 Hz . . . 4.778 . . 30871 10 3 . . N 15 N 1 . 1399.997 Hz . . . 119.150 . . 30871 10 stop_ save_