data_36165 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36165 _Entry.Title ; Solution structure of integrin b2 monomer tranmembrane domain in bicelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-09 _Entry.Accession_date 2018-06-11 _Entry.Last_release_date 2018-06-11 _Entry.Original_release_date 2018-06-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36165 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Li H. . . . 36165 2 J. Guo J. . . . 36165 3 C. Xu C. . . . 36165 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ca2+ . 36165 'cell adhesion' . 36165 'integrin b2' . 36165 phospholipids . 36165 'protein-lipid interaction' . 36165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36165 spectral_peak_list 3 36165 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 36165 '15N chemical shifts' 56 36165 '1H chemical shifts' 396 36165 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 1 . . 2018-10-12 . original BMRB . 36165 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZAZ . 36165 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36165 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Intramembrane protein-lipid interaction regulates integrin structure and function in T cells ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 J. Guo J. . . . 36165 1 2 Y. Zhang Y. . . . 36165 1 3 H. Li H. . . . 36165 1 4 H. Chu H. . . . 36165 1 5 S. Jiang S. . . . 36165 1 6 Y. Li Y. . . . 36165 1 7 H. Shen H. . . . 36165 1 8 G. Li G. . . . 36165 1 9 J. Chen J. . . . 36165 1 10 C. Xu C. . . . 36165 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36165 _Assembly.ID 1 _Assembly.Name 'Integrin beta-2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36165 _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 ; PVDESRESVAGPNIAAIVGG TVAGIVLIGILLLVIWKALI HLSDLREYRRFE ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C695S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5647.616 _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 '95 subunit beta' na 36165 1 'Cell surface adhesion glycoproteins LFA-1/CR3/p150' na 36165 1 'Complement receptor C3 subunit beta' na 36165 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 1 688 PRO . 36165 1 2 689 VAL . 36165 1 3 690 ASP . 36165 1 4 691 GLU . 36165 1 5 692 SER . 36165 1 6 693 ARG . 36165 1 7 694 GLU . 36165 1 8 695 SER . 36165 1 9 696 VAL . 36165 1 10 697 ALA . 36165 1 11 698 GLY . 36165 1 12 699 PRO . 36165 1 13 700 ASN . 36165 1 14 701 ILE . 36165 1 15 702 ALA . 36165 1 16 703 ALA . 36165 1 17 704 ILE . 36165 1 18 705 VAL . 36165 1 19 706 GLY . 36165 1 20 707 GLY . 36165 1 21 708 THR . 36165 1 22 709 VAL . 36165 1 23 710 ALA . 36165 1 24 711 GLY . 36165 1 25 712 ILE . 36165 1 26 713 VAL . 36165 1 27 714 LEU . 36165 1 28 715 ILE . 36165 1 29 716 GLY . 36165 1 30 717 ILE . 36165 1 31 718 LEU . 36165 1 32 719 LEU . 36165 1 33 720 LEU . 36165 1 34 721 VAL . 36165 1 35 722 ILE . 36165 1 36 723 TRP . 36165 1 37 724 LYS . 36165 1 38 725 ALA . 36165 1 39 726 LEU . 36165 1 40 727 ILE . 36165 1 41 728 HIS . 36165 1 42 729 LEU . 36165 1 43 730 SER . 36165 1 44 731 ASP . 36165 1 45 732 LEU . 36165 1 46 733 ARG . 36165 1 47 734 GLU . 36165 1 48 735 TYR . 36165 1 49 736 ARG . 36165 1 50 737 ARG . 36165 1 51 738 PHE . 36165 1 52 739 GLU . 36165 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 . PRO 1 1 36165 1 . VAL 2 2 36165 1 . ASP 3 3 36165 1 . GLU 4 4 36165 1 . SER 5 5 36165 1 . ARG 6 6 36165 1 . GLU 7 7 36165 1 . SER 8 8 36165 1 . VAL 9 9 36165 1 . ALA 10 10 36165 1 . GLY 11 11 36165 1 . PRO 12 12 36165 1 . ASN 13 13 36165 1 . ILE 14 14 36165 1 . ALA 15 15 36165 1 . ALA 16 16 36165 1 . ILE 17 17 36165 1 . VAL 18 18 36165 1 . GLY 19 19 36165 1 . GLY 20 20 36165 1 . THR 21 21 36165 1 . VAL 22 22 36165 1 . ALA 23 23 36165 1 . GLY 24 24 36165 1 . ILE 25 25 36165 1 . VAL 26 26 36165 1 . LEU 27 27 36165 1 . ILE 28 28 36165 1 . GLY 29 29 36165 1 . ILE 30 30 36165 1 . LEU 31 31 36165 1 . LEU 32 32 36165 1 . LEU 33 33 36165 1 . VAL 34 34 36165 1 . ILE 35 35 36165 1 . TRP 36 36 36165 1 . LYS 37 37 36165 1 . ALA 38 38 36165 1 . LEU 39 39 36165 1 . ILE 40 40 36165 1 . HIS 41 41 36165 1 . LEU 42 42 36165 1 . SER 43 43 36165 1 . ASP 44 44 36165 1 . LEU 45 45 36165 1 . ARG 46 46 36165 1 . GLU 47 47 36165 1 . TYR 48 48 36165 1 . ARG 49 49 36165 1 . ARG 50 50 36165 1 . PHE 51 51 36165 1 . GLU 52 52 36165 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 36165 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ITGB2, CD18, MFI7' . 36165 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 36165 _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(DE3)' BL21(DE3) . 469008 . . . . . . . . . . . . 36165 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36165 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.6 mM [U-13C; U-15N] integrin b2, 20 mM Bis-Tris, 240 mM DHPC, 48 mM POPC, 24 mM POPG, 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 'integrin b2' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.6 . . mM . . . . 36165 1 2 Bis-Tris 'natural abundance' . . . . . buffer 20 . . mM . . . . 36165 1 3 DHPC 'natural abundance' . . . . . . 240 . . mM . . . . 36165 1 4 NaN3 'natural abundance' . . . . . . 0.2 . . % . . . . 36165 1 5 POPC 'natural abundance' . . . . . . 48 . . mM . . . . 36165 1 6 POPG 'natural abundance' . . . . . . 24 . . mM . . . . 36165 1 7 'Protease inhibitor cocktail' 'natural abundance' . . . . . . 1 . . % . . . . 36165 1 8 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36165 1 9 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36165 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 36165 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 36165 1 pH 6.7 . pH 36165 1 pressure 1 . atm 36165 1 temperature 303 . K 36165 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36165 _Software.ID 1 _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 P.' . . 36165 1 'Guntert, Mumenthaler and Wuthrich' . . 36165 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36165 1 'structure calculation' 36165 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36165 _Software.ID 2 _Software.Type . _Software.Name KUJIRA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi N.' . . 36165 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36165 2 'peak picking' 36165 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36165 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36165 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36165 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36165 _Software.ID 4 _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' . . 36165 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36165 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36165 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36165 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36165 5 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 36165 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 36165 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 36165 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36165 1 2 NMR_spectrometer_2 Bruker AvanceIII . 900 . . . 36165 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 36165 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36165 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36165 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36165 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36165 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 36165 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 36165 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.000000000 . . . . . 36165 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36165 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 36165 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36165 1 2 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 36165 1 3 '3D 1H-13C NOESY aromatic' 1 $sample_1 isotropic 36165 1 4 '3D HNCA' 1 $sample_1 isotropic 36165 1 5 '3D HNCACB' 1 $sample_1 isotropic 36165 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36165 1 7 '3D HNCO' 1 $sample_1 isotropic 36165 1 8 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36165 1 9 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36165 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO HA H 1 4.450 0.030 . 1 . . . . A 688 PRO HA . 36165 1 2 . 1 1 1 1 PRO HB2 H 1 2.478 0.030 . 2 . . . . A 688 PRO HB2 . 36165 1 3 . 1 1 1 1 PRO HB3 H 1 2.078 0.030 . 2 . . . . A 688 PRO HB3 . 36165 1 4 . 1 1 1 1 PRO HG2 H 1 2.070 0.030 . 2 . . . . A 688 PRO HG2 . 36165 1 5 . 1 1 1 1 PRO HG3 H 1 2.070 0.030 . 2 . . . . A 688 PRO HG3 . 36165 1 6 . 1 1 1 1 PRO HD2 H 1 3.452 0.030 . 2 . . . . A 688 PRO HD2 . 36165 1 7 . 1 1 1 1 PRO HD3 H 1 3.384 0.030 . 2 . . . . A 688 PRO HD3 . 36165 1 8 . 1 1 1 1 PRO C C 13 172.594 0.300 . 1 . . . . A 688 PRO C . 36165 1 9 . 1 1 1 1 PRO CA C 13 62.612 0.300 . 1 . . . . A 688 PRO CA . 36165 1 10 . 1 1 1 1 PRO CB C 13 32.407 0.300 . 1 . . . . A 688 PRO CB . 36165 1 11 . 1 1 1 1 PRO CG C 13 26.589 0.300 . 1 . . . . A 688 PRO CG . 36165 1 12 . 1 1 1 1 PRO CD C 13 49.402 0.300 . 1 . . . . A 688 PRO CD . 36165 1 13 . 1 1 2 2 VAL H H 1 8.580 0.030 . 1 . . . . A 689 VAL H . 36165 1 14 . 1 1 2 2 VAL HA H 1 4.150 0.030 . 1 . . . . A 689 VAL HA . 36165 1 15 . 1 1 2 2 VAL HB H 1 2.112 0.030 . 1 . . . . A 689 VAL HB . 36165 1 16 . 1 1 2 2 VAL HG11 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG11 . 36165 1 17 . 1 1 2 2 VAL HG12 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG12 . 36165 1 18 . 1 1 2 2 VAL HG13 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG13 . 36165 1 19 . 1 1 2 2 VAL HG21 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG21 . 36165 1 20 . 1 1 2 2 VAL HG22 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG22 . 36165 1 21 . 1 1 2 2 VAL HG23 H 1 0.949 0.030 . 2 . . . . A 689 VAL HG23 . 36165 1 22 . 1 1 2 2 VAL C C 13 175.428 0.300 . 1 . . . . A 689 VAL C . 36165 1 23 . 1 1 2 2 VAL CA C 13 62.753 0.300 . 1 . . . . A 689 VAL CA . 36165 1 24 . 1 1 2 2 VAL CB C 13 32.866 0.300 . 1 . . . . A 689 VAL CB . 36165 1 25 . 1 1 2 2 VAL CG1 C 13 20.618 0.300 . 2 . . . . A 689 VAL CG1 . 36165 1 26 . 1 1 2 2 VAL CG2 C 13 20.618 0.300 . 2 . . . . A 689 VAL CG2 . 36165 1 27 . 1 1 2 2 VAL N N 15 119.474 0.300 . 1 . . . . A 689 VAL N . 36165 1 28 . 1 1 3 3 ASP H H 1 8.445 0.030 . 1 . . . . A 690 ASP H . 36165 1 29 . 1 1 3 3 ASP HA H 1 4.629 0.030 . 1 . . . . A 690 ASP HA . 36165 1 30 . 1 1 3 3 ASP HB2 H 1 2.742 0.030 . 2 . . . . A 690 ASP HB2 . 36165 1 31 . 1 1 3 3 ASP HB3 H 1 2.625 0.030 . 2 . . . . A 690 ASP HB3 . 36165 1 32 . 1 1 3 3 ASP C C 13 176.216 0.300 . 1 . . . . A 690 ASP C . 36165 1 33 . 1 1 3 3 ASP CA C 13 54.173 0.300 . 1 . . . . A 690 ASP CA . 36165 1 34 . 1 1 3 3 ASP CB C 13 41.156 0.300 . 1 . . . . A 690 ASP CB . 36165 1 35 . 1 1 3 3 ASP N N 15 123.794 0.300 . 1 . . . . A 690 ASP N . 36165 1 36 . 1 1 4 4 GLU H H 1 8.482 0.030 . 1 . . . . A 691 GLU H . 36165 1 37 . 1 1 4 4 GLU HA H 1 4.309 0.030 . 1 . . . . A 691 GLU HA . 36165 1 38 . 1 1 4 4 GLU HB2 H 1 2.115 0.030 . 2 . . . . A 691 GLU HB2 . 36165 1 39 . 1 1 4 4 GLU HB3 H 1 1.940 0.030 . 2 . . . . A 691 GLU HB3 . 36165 1 40 . 1 1 4 4 GLU HG2 H 1 2.275 0.030 . 2 . . . . A 691 GLU HG2 . 36165 1 41 . 1 1 4 4 GLU HG3 H 1 2.306 0.030 . 2 . . . . A 691 GLU HG3 . 36165 1 42 . 1 1 4 4 GLU C C 13 176.619 0.300 . 1 . . . . A 691 GLU C . 36165 1 43 . 1 1 4 4 GLU CA C 13 56.749 0.300 . 1 . . . . A 691 GLU CA . 36165 1 44 . 1 1 4 4 GLU CB C 13 30.047 0.300 . 1 . . . . A 691 GLU CB . 36165 1 45 . 1 1 4 4 GLU CG C 13 36.332 0.300 . 1 . . . . A 691 GLU CG . 36165 1 46 . 1 1 4 4 GLU N N 15 122.414 0.300 . 1 . . . . A 691 GLU N . 36165 1 47 . 1 1 5 5 SER H H 1 8.443 0.030 . 1 . . . . A 692 SER H . 36165 1 48 . 1 1 5 5 SER HA H 1 4.412 0.030 . 1 . . . . A 692 SER HA . 36165 1 49 . 1 1 5 5 SER HB2 H 1 3.926 0.030 . 2 . . . . A 692 SER HB2 . 36165 1 50 . 1 1 5 5 SER HB3 H 1 3.926 0.030 . 2 . . . . A 692 SER HB3 . 36165 1 51 . 1 1 5 5 SER C C 13 174.789 0.300 . 1 . . . . A 692 SER C . 36165 1 52 . 1 1 5 5 SER CA C 13 58.923 0.300 . 1 . . . . A 692 SER CA . 36165 1 53 . 1 1 5 5 SER CB C 13 63.790 0.300 . 1 . . . . A 692 SER CB . 36165 1 54 . 1 1 5 5 SER N N 15 116.890 0.300 . 1 . . . . A 692 SER N . 36165 1 55 . 1 1 6 6 ARG H H 1 8.256 0.030 . 1 . . . . A 693 ARG H . 36165 1 56 . 1 1 6 6 ARG HA H 1 4.378 0.030 . 1 . . . . A 693 ARG HA . 36165 1 57 . 1 1 6 6 ARG HB2 H 1 1.917 0.030 . 2 . . . . A 693 ARG HB2 . 36165 1 58 . 1 1 6 6 ARG HB3 H 1 1.774 0.030 . 2 . . . . A 693 ARG HB3 . 36165 1 59 . 1 1 6 6 ARG HG2 H 1 1.641 0.030 . 2 . . . . A 693 ARG HG2 . 36165 1 60 . 1 1 6 6 ARG HG3 H 1 1.641 0.030 . 2 . . . . A 693 ARG HG3 . 36165 1 61 . 1 1 6 6 ARG HD2 H 1 3.220 0.030 . 2 . . . . A 693 ARG HD2 . 36165 1 62 . 1 1 6 6 ARG HD3 H 1 3.235 0.030 . 2 . . . . A 693 ARG HD3 . 36165 1 63 . 1 1 6 6 ARG HE H 1 7.455 0.030 . 1 . . . . A 693 ARG HE . 36165 1 64 . 1 1 6 6 ARG C C 13 176.265 0.300 . 1 . . . . A 693 ARG C . 36165 1 65 . 1 1 6 6 ARG CA C 13 56.187 0.300 . 1 . . . . A 693 ARG CA . 36165 1 66 . 1 1 6 6 ARG CB C 13 30.764 0.300 . 1 . . . . A 693 ARG CB . 36165 1 67 . 1 1 6 6 ARG CG C 13 27.106 0.300 . 1 . . . . A 693 ARG CG . 36165 1 68 . 1 1 6 6 ARG CD C 13 43.372 0.300 . 1 . . . . A 693 ARG CD . 36165 1 69 . 1 1 6 6 ARG N N 15 122.658 0.300 . 1 . . . . A 693 ARG N . 36165 1 70 . 1 1 6 6 ARG NE N 15 84.715 0.300 . 1 . . . . A 693 ARG NE . 36165 1 71 . 1 1 7 7 GLU H H 1 8.350 0.030 . 1 . . . . A 694 GLU H . 36165 1 72 . 1 1 7 7 GLU HA H 1 4.302 0.030 . 1 . . . . A 694 GLU HA . 36165 1 73 . 1 1 7 7 GLU HB2 H 1 2.061 0.030 . 2 . . . . A 694 GLU HB2 . 36165 1 74 . 1 1 7 7 GLU HB3 H 1 1.945 0.030 . 2 . . . . A 694 GLU HB3 . 36165 1 75 . 1 1 7 7 GLU HG2 H 1 2.273 0.030 . 2 . . . . A 694 GLU HG2 . 36165 1 76 . 1 1 7 7 GLU HG3 H 1 2.273 0.030 . 2 . . . . A 694 GLU HG3 . 36165 1 77 . 1 1 7 7 GLU C C 13 176.491 0.300 . 1 . . . . A 694 GLU C . 36165 1 78 . 1 1 7 7 GLU CA C 13 56.868 0.300 . 1 . . . . A 694 GLU CA . 36165 1 79 . 1 1 7 7 GLU CB C 13 30.231 0.300 . 1 . . . . A 694 GLU CB . 36165 1 80 . 1 1 7 7 GLU CG C 13 36.212 0.300 . 1 . . . . A 694 GLU CG . 36165 1 81 . 1 1 7 7 GLU N N 15 121.218 0.300 . 1 . . . . A 694 GLU N . 36165 1 82 . 1 1 8 8 SER H H 1 8.307 0.030 . 1 . . . . A 695 SER H . 36165 1 83 . 1 1 8 8 SER HA H 1 4.491 0.030 . 1 . . . . A 695 SER HA . 36165 1 84 . 1 1 8 8 SER HB2 H 1 3.872 0.030 . 2 . . . . A 695 SER HB2 . 36165 1 85 . 1 1 8 8 SER HB3 H 1 3.872 0.030 . 2 . . . . A 695 SER HB3 . 36165 1 86 . 1 1 8 8 SER C C 13 174.454 0.300 . 1 . . . . A 695 SER C . 36165 1 87 . 1 1 8 8 SER CA C 13 58.374 0.300 . 1 . . . . A 695 SER CA . 36165 1 88 . 1 1 8 8 SER CB C 13 63.803 0.300 . 1 . . . . A 695 SER CB . 36165 1 89 . 1 1 8 8 SER N N 15 116.737 0.300 . 1 . . . . A 695 SER N . 36165 1 90 . 1 1 9 9 VAL H H 1 8.139 0.030 . 1 . . . . A 696 VAL H . 36165 1 91 . 1 1 9 9 VAL HA H 1 4.186 0.030 . 1 . . . . A 696 VAL HA . 36165 1 92 . 1 1 9 9 VAL HB H 1 2.128 0.030 . 1 . . . . A 696 VAL HB . 36165 1 93 . 1 1 9 9 VAL HG11 H 1 0.949 0.030 . 2 . . . . A 696 VAL HG11 . 36165 1 94 . 1 1 9 9 VAL HG12 H 1 0.949 0.030 . 2 . . . . A 696 VAL HG12 . 36165 1 95 . 1 1 9 9 VAL HG13 H 1 0.949 0.030 . 2 . . . . A 696 VAL HG13 . 36165 1 96 . 1 1 9 9 VAL HG21 H 1 0.954 0.030 . 2 . . . . A 696 VAL HG21 . 36165 1 97 . 1 1 9 9 VAL HG22 H 1 0.954 0.030 . 2 . . . . A 696 VAL HG22 . 36165 1 98 . 1 1 9 9 VAL HG23 H 1 0.954 0.030 . 2 . . . . A 696 VAL HG23 . 36165 1 99 . 1 1 9 9 VAL C C 13 175.596 0.300 . 1 . . . . A 696 VAL C . 36165 1 100 . 1 1 9 9 VAL CA C 13 62.044 0.300 . 1 . . . . A 696 VAL CA . 36165 1 101 . 1 1 9 9 VAL CB C 13 32.740 0.300 . 1 . . . . A 696 VAL CB . 36165 1 102 . 1 1 9 9 VAL CG1 C 13 20.486 0.300 . 2 . . . . A 696 VAL CG1 . 36165 1 103 . 1 1 9 9 VAL CG2 C 13 21.301 0.300 . 2 . . . . A 696 VAL CG2 . 36165 1 104 . 1 1 9 9 VAL N N 15 121.488 0.300 . 1 . . . . A 696 VAL N . 36165 1 105 . 1 1 10 10 ALA H H 1 8.342 0.030 . 1 . . . . A 697 ALA H . 36165 1 106 . 1 1 10 10 ALA HA H 1 4.390 0.030 . 1 . . . . A 697 ALA HA . 36165 1 107 . 1 1 10 10 ALA HB1 H 1 1.425 0.030 . 1 . . . . A 697 ALA HB1 . 36165 1 108 . 1 1 10 10 ALA HB2 H 1 1.425 0.030 . 1 . . . . A 697 ALA HB2 . 36165 1 109 . 1 1 10 10 ALA HB3 H 1 1.425 0.030 . 1 . . . . A 697 ALA HB3 . 36165 1 110 . 1 1 10 10 ALA C C 13 177.672 0.300 . 1 . . . . A 697 ALA C . 36165 1 111 . 1 1 10 10 ALA CA C 13 52.503 0.300 . 1 . . . . A 697 ALA CA . 36165 1 112 . 1 1 10 10 ALA CB C 13 19.754 0.300 . 1 . . . . A 697 ALA CB . 36165 1 113 . 1 1 10 10 ALA N N 15 127.333 0.300 . 1 . . . . A 697 ALA N . 36165 1 114 . 1 1 11 11 GLY H H 1 8.225 0.030 . 1 . . . . A 698 GLY H . 36165 1 115 . 1 1 11 11 GLY HA2 H 1 4.070 0.030 . 2 . . . . A 698 GLY HA2 . 36165 1 116 . 1 1 11 11 GLY HA3 H 1 4.175 0.030 . 2 . . . . A 698 GLY HA3 . 36165 1 117 . 1 1 11 11 GLY CA C 13 44.804 0.300 . 1 . . . . A 698 GLY CA . 36165 1 118 . 1 1 11 11 GLY N N 15 107.898 0.300 . 1 . . . . A 698 GLY N . 36165 1 119 . 1 1 12 12 PRO HA H 1 4.460 0.030 . 1 . . . . A 699 PRO HA . 36165 1 120 . 1 1 12 12 PRO HB2 H 1 2.280 0.030 . 2 . . . . A 699 PRO HB2 . 36165 1 121 . 1 1 12 12 PRO HB3 H 1 1.816 0.030 . 2 . . . . A 699 PRO HB3 . 36165 1 122 . 1 1 12 12 PRO HG2 H 1 2.019 0.030 . 2 . . . . A 699 PRO HG2 . 36165 1 123 . 1 1 12 12 PRO HG3 H 1 2.019 0.030 . 2 . . . . A 699 PRO HG3 . 36165 1 124 . 1 1 12 12 PRO HD2 H 1 3.670 0.030 . 2 . . . . A 699 PRO HD2 . 36165 1 125 . 1 1 12 12 PRO HD3 H 1 3.670 0.030 . 2 . . . . A 699 PRO HD3 . 36165 1 126 . 1 1 12 12 PRO C C 13 176.452 0.300 . 1 . . . . A 699 PRO C . 36165 1 127 . 1 1 12 12 PRO CA C 13 63.114 0.300 . 1 . . . . A 699 PRO CA . 36165 1 128 . 1 1 12 12 PRO CB C 13 32.293 0.300 . 1 . . . . A 699 PRO CB . 36165 1 129 . 1 1 12 12 PRO CG C 13 27.326 0.300 . 1 . . . . A 699 PRO CG . 36165 1 130 . 1 1 12 12 PRO CD C 13 49.753 0.300 . 1 . . . . A 699 PRO CD . 36165 1 131 . 1 1 13 13 ASN H H 1 8.658 0.030 . 1 . . . . A 700 ASN H . 36165 1 132 . 1 1 13 13 ASN HA H 1 4.777 0.030 . 1 . . . . A 700 ASN HA . 36165 1 133 . 1 1 13 13 ASN HB2 H 1 2.906 0.030 . 2 . . . . A 700 ASN HB2 . 36165 1 134 . 1 1 13 13 ASN HB3 H 1 3.030 0.030 . 2 . . . . A 700 ASN HB3 . 36165 1 135 . 1 1 13 13 ASN HD21 H 1 7.818 0.030 . 2 . . . . A 700 ASN HD21 . 36165 1 136 . 1 1 13 13 ASN HD22 H 1 6.973 0.030 . 2 . . . . A 700 ASN HD22 . 36165 1 137 . 1 1 13 13 ASN CA C 13 52.952 0.300 . 1 . . . . A 700 ASN CA . 36165 1 138 . 1 1 13 13 ASN CB C 13 38.063 0.300 . 1 . . . . A 700 ASN CB . 36165 1 139 . 1 1 13 13 ASN N N 15 119.410 0.300 . 1 . . . . A 700 ASN N . 36165 1 140 . 1 1 13 13 ASN ND2 N 15 112.183 0.300 . 1 . . . . A 700 ASN ND2 . 36165 1 141 . 1 1 14 14 ILE H H 1 8.291 0.030 . 1 . . . . A 701 ILE H . 36165 1 142 . 1 1 14 14 ILE HA H 1 3.800 0.030 . 1 . . . . A 701 ILE HA . 36165 1 143 . 1 1 14 14 ILE HB H 1 2.023 0.030 . 1 . . . . A 701 ILE HB . 36165 1 144 . 1 1 14 14 ILE HG12 H 1 1.346 0.030 . 2 . . . . A 701 ILE HG12 . 36165 1 145 . 1 1 14 14 ILE HG13 H 1 1.620 0.030 . 2 . . . . A 701 ILE HG13 . 36165 1 146 . 1 1 14 14 ILE HG21 H 1 0.969 0.030 . 1 . . . . A 701 ILE HG21 . 36165 1 147 . 1 1 14 14 ILE HG22 H 1 0.969 0.030 . 1 . . . . A 701 ILE HG22 . 36165 1 148 . 1 1 14 14 ILE HG23 H 1 0.969 0.030 . 1 . . . . A 701 ILE HG23 . 36165 1 149 . 1 1 14 14 ILE HD11 H 1 0.910 0.030 . 1 . . . . A 701 ILE HD11 . 36165 1 150 . 1 1 14 14 ILE HD12 H 1 0.910 0.030 . 1 . . . . A 701 ILE HD12 . 36165 1 151 . 1 1 14 14 ILE HD13 H 1 0.910 0.030 . 1 . . . . A 701 ILE HD13 . 36165 1 152 . 1 1 14 14 ILE C C 13 176.993 0.300 . 1 . . . . A 701 ILE C . 36165 1 153 . 1 1 14 14 ILE CA C 13 63.735 0.300 . 1 . . . . A 701 ILE CA . 36165 1 154 . 1 1 14 14 ILE CB C 13 37.203 0.300 . 1 . . . . A 701 ILE CB . 36165 1 155 . 1 1 14 14 ILE CG1 C 13 28.675 0.300 . 1 . . . . A 701 ILE CG1 . 36165 1 156 . 1 1 14 14 ILE CG2 C 13 17.768 0.300 . 1 . . . . A 701 ILE CG2 . 36165 1 157 . 1 1 14 14 ILE CD1 C 13 12.463 0.300 . 1 . . . . A 701 ILE CD1 . 36165 1 158 . 1 1 14 14 ILE N N 15 122.733 0.300 . 1 . . . . A 701 ILE N . 36165 1 159 . 1 1 15 15 ALA H H 1 8.555 0.030 . 1 . . . . A 702 ALA H . 36165 1 160 . 1 1 15 15 ALA HA H 1 3.972 0.030 . 1 . . . . A 702 ALA HA . 36165 1 161 . 1 1 15 15 ALA HB1 H 1 1.502 0.030 . 1 . . . . A 702 ALA HB1 . 36165 1 162 . 1 1 15 15 ALA HB2 H 1 1.502 0.030 . 1 . . . . A 702 ALA HB2 . 36165 1 163 . 1 1 15 15 ALA HB3 H 1 1.502 0.030 . 1 . . . . A 702 ALA HB3 . 36165 1 164 . 1 1 15 15 ALA C C 13 179.463 0.300 . 1 . . . . A 702 ALA C . 36165 1 165 . 1 1 15 15 ALA CA C 13 55.828 0.300 . 1 . . . . A 702 ALA CA . 36165 1 166 . 1 1 15 15 ALA CB C 13 18.167 0.300 . 1 . . . . A 702 ALA CB . 36165 1 167 . 1 1 15 15 ALA N N 15 122.634 0.300 . 1 . . . . A 702 ALA N . 36165 1 168 . 1 1 16 16 ALA H H 1 7.778 0.030 . 1 . . . . A 703 ALA H . 36165 1 169 . 1 1 16 16 ALA HA H 1 4.078 0.030 . 1 . . . . A 703 ALA HA . 36165 1 170 . 1 1 16 16 ALA HB1 H 1 1.495 0.030 . 1 . . . . A 703 ALA HB1 . 36165 1 171 . 1 1 16 16 ALA HB2 H 1 1.495 0.030 . 1 . . . . A 703 ALA HB2 . 36165 1 172 . 1 1 16 16 ALA HB3 H 1 1.495 0.030 . 1 . . . . A 703 ALA HB3 . 36165 1 173 . 1 1 16 16 ALA C C 13 179.719 0.300 . 1 . . . . A 703 ALA C . 36165 1 174 . 1 1 16 16 ALA CA C 13 55.037 0.300 . 1 . . . . A 703 ALA CA . 36165 1 175 . 1 1 16 16 ALA CB C 13 18.389 0.300 . 1 . . . . A 703 ALA CB . 36165 1 176 . 1 1 16 16 ALA N N 15 119.051 0.300 . 1 . . . . A 703 ALA N . 36165 1 177 . 1 1 17 17 ILE H H 1 7.939 0.030 . 1 . . . . A 704 ILE H . 36165 1 178 . 1 1 17 17 ILE HA H 1 3.752 0.030 . 1 . . . . A 704 ILE HA . 36165 1 179 . 1 1 17 17 ILE HB H 1 2.000 0.030 . 1 . . . . A 704 ILE HB . 36165 1 180 . 1 1 17 17 ILE HG12 H 1 1.071 0.030 . 2 . . . . A 704 ILE HG12 . 36165 1 181 . 1 1 17 17 ILE HG13 H 1 1.071 0.030 . 2 . . . . A 704 ILE HG13 . 36165 1 182 . 1 1 17 17 ILE HG21 H 1 0.879 0.030 . 1 . . . . A 704 ILE HG21 . 36165 1 183 . 1 1 17 17 ILE HG22 H 1 0.879 0.030 . 1 . . . . A 704 ILE HG22 . 36165 1 184 . 1 1 17 17 ILE HG23 H 1 0.879 0.030 . 1 . . . . A 704 ILE HG23 . 36165 1 185 . 1 1 17 17 ILE HD11 H 1 0.883 0.030 . 1 . . . . A 704 ILE HD11 . 36165 1 186 . 1 1 17 17 ILE HD12 H 1 0.883 0.030 . 1 . . . . A 704 ILE HD12 . 36165 1 187 . 1 1 17 17 ILE HD13 H 1 0.883 0.030 . 1 . . . . A 704 ILE HD13 . 36165 1 188 . 1 1 17 17 ILE C C 13 179.050 0.300 . 1 . . . . A 704 ILE C . 36165 1 189 . 1 1 17 17 ILE CA C 13 64.996 0.300 . 1 . . . . A 704 ILE CA . 36165 1 190 . 1 1 17 17 ILE CB C 13 37.800 0.300 . 1 . . . . A 704 ILE CB . 36165 1 191 . 1 1 17 17 ILE CG1 C 13 29.200 0.300 . 1 . . . . A 704 ILE CG1 . 36165 1 192 . 1 1 17 17 ILE CG2 C 13 17.332 0.300 . 1 . . . . A 704 ILE CG2 . 36165 1 193 . 1 1 17 17 ILE CD1 C 13 13.577 0.300 . 1 . . . . A 704 ILE CD1 . 36165 1 194 . 1 1 17 17 ILE N N 15 117.785 0.300 . 1 . . . . A 704 ILE N . 36165 1 195 . 1 1 18 18 VAL H H 1 8.855 0.030 . 1 . . . . A 705 VAL H . 36165 1 196 . 1 1 18 18 VAL HA H 1 3.610 0.030 . 1 . . . . A 705 VAL HA . 36165 1 197 . 1 1 18 18 VAL HB H 1 2.195 0.030 . 1 . . . . A 705 VAL HB . 36165 1 198 . 1 1 18 18 VAL HG11 H 1 0.890 0.030 . 2 . . . . A 705 VAL HG11 . 36165 1 199 . 1 1 18 18 VAL HG12 H 1 0.890 0.030 . 2 . . . . A 705 VAL HG12 . 36165 1 200 . 1 1 18 18 VAL HG13 H 1 0.890 0.030 . 2 . . . . A 705 VAL HG13 . 36165 1 201 . 1 1 18 18 VAL HG21 H 1 1.048 0.030 . 2 . . . . A 705 VAL HG21 . 36165 1 202 . 1 1 18 18 VAL HG22 H 1 1.048 0.030 . 2 . . . . A 705 VAL HG22 . 36165 1 203 . 1 1 18 18 VAL HG23 H 1 1.048 0.030 . 2 . . . . A 705 VAL HG23 . 36165 1 204 . 1 1 18 18 VAL C C 13 177.574 0.300 . 1 . . . . A 705 VAL C . 36165 1 205 . 1 1 18 18 VAL CA C 13 67.302 0.300 . 1 . . . . A 705 VAL CA . 36165 1 206 . 1 1 18 18 VAL CB C 13 31.450 0.300 . 1 . . . . A 705 VAL CB . 36165 1 207 . 1 1 18 18 VAL CG1 C 13 21.655 0.300 . 2 . . . . A 705 VAL CG1 . 36165 1 208 . 1 1 18 18 VAL CG2 C 13 23.377 0.300 . 2 . . . . A 705 VAL CG2 . 36165 1 209 . 1 1 18 18 VAL N N 15 121.536 0.300 . 1 . . . . A 705 VAL N . 36165 1 210 . 1 1 19 19 GLY H H 1 8.799 0.030 . 1 . . . . A 706 GLY H . 36165 1 211 . 1 1 19 19 GLY HA2 H 1 3.742 0.030 . 2 . . . . A 706 GLY HA2 . 36165 1 212 . 1 1 19 19 GLY HA3 H 1 3.742 0.030 . 2 . . . . A 706 GLY HA3 . 36165 1 213 . 1 1 19 19 GLY C C 13 175.153 0.300 . 1 . . . . A 706 GLY C . 36165 1 214 . 1 1 19 19 GLY CA C 13 47.541 0.300 . 1 . . . . A 706 GLY CA . 36165 1 215 . 1 1 19 19 GLY N N 15 106.823 0.300 . 1 . . . . A 706 GLY N . 36165 1 216 . 1 1 20 20 GLY H H 1 8.699 0.030 . 1 . . . . A 707 GLY H . 36165 1 217 . 1 1 20 20 GLY HA2 H 1 3.804 0.030 . 2 . . . . A 707 GLY HA2 . 36165 1 218 . 1 1 20 20 GLY HA3 H 1 3.649 0.030 . 2 . . . . A 707 GLY HA3 . 36165 1 219 . 1 1 20 20 GLY C C 13 174.631 0.300 . 1 . . . . A 707 GLY C . 36165 1 220 . 1 1 20 20 GLY CA C 13 47.650 0.300 . 1 . . . . A 707 GLY CA . 36165 1 221 . 1 1 20 20 GLY N N 15 107.850 0.300 . 1 . . . . A 707 GLY N . 36165 1 222 . 1 1 21 21 THR H H 1 8.018 0.030 . 1 . . . . A 708 THR H . 36165 1 223 . 1 1 21 21 THR HA H 1 4.300 0.030 . 1 . . . . A 708 THR HA . 36165 1 224 . 1 1 21 21 THR HB H 1 3.860 0.030 . 1 . . . . A 708 THR HB . 36165 1 225 . 1 1 21 21 THR HG21 H 1 1.137 0.030 . 1 . . . . A 708 THR HG21 . 36165 1 226 . 1 1 21 21 THR HG22 H 1 1.137 0.030 . 1 . . . . A 708 THR HG22 . 36165 1 227 . 1 1 21 21 THR HG23 H 1 1.137 0.030 . 1 . . . . A 708 THR HG23 . 36165 1 228 . 1 1 21 21 THR C C 13 176.265 0.300 . 1 . . . . A 708 THR C . 36165 1 229 . 1 1 21 21 THR CA C 13 68.600 0.300 . 1 . . . . A 708 THR CA . 36165 1 230 . 1 1 21 21 THR CB C 13 66.489 0.300 . 1 . . . . A 708 THR CB . 36165 1 231 . 1 1 21 21 THR CG2 C 13 21.478 0.300 . 1 . . . . A 708 THR CG2 . 36165 1 232 . 1 1 21 21 THR N N 15 118.550 0.300 . 1 . . . . A 708 THR N . 36165 1 233 . 1 1 22 22 VAL H H 1 8.339 0.030 . 1 . . . . A 709 VAL H . 36165 1 234 . 1 1 22 22 VAL HA H 1 3.540 0.030 . 1 . . . . A 709 VAL HA . 36165 1 235 . 1 1 22 22 VAL HB H 1 2.204 0.030 . 1 . . . . A 709 VAL HB . 36165 1 236 . 1 1 22 22 VAL HG11 H 1 0.879 0.030 . 2 . . . . A 709 VAL HG11 . 36165 1 237 . 1 1 22 22 VAL HG12 H 1 0.879 0.030 . 2 . . . . A 709 VAL HG12 . 36165 1 238 . 1 1 22 22 VAL HG13 H 1 0.879 0.030 . 2 . . . . A 709 VAL HG13 . 36165 1 239 . 1 1 22 22 VAL HG21 H 1 1.045 0.030 . 2 . . . . A 709 VAL HG21 . 36165 1 240 . 1 1 22 22 VAL HG22 H 1 1.045 0.030 . 2 . . . . A 709 VAL HG22 . 36165 1 241 . 1 1 22 22 VAL HG23 H 1 1.045 0.030 . 2 . . . . A 709 VAL HG23 . 36165 1 242 . 1 1 22 22 VAL C C 13 177.033 0.300 . 1 . . . . A 709 VAL C . 36165 1 243 . 1 1 22 22 VAL CA C 13 67.509 0.300 . 1 . . . . A 709 VAL CA . 36165 1 244 . 1 1 22 22 VAL CB C 13 31.150 0.300 . 1 . . . . A 709 VAL CB . 36165 1 245 . 1 1 22 22 VAL CG1 C 13 21.402 0.300 . 2 . . . . A 709 VAL CG1 . 36165 1 246 . 1 1 22 22 VAL CG2 C 13 23.428 0.300 . 2 . . . . A 709 VAL CG2 . 36165 1 247 . 1 1 22 22 VAL N N 15 119.867 0.300 . 1 . . . . A 709 VAL N . 36165 1 248 . 1 1 23 23 ALA H H 1 8.371 0.030 . 1 . . . . A 710 ALA H . 36165 1 249 . 1 1 23 23 ALA HA H 1 3.878 0.030 . 1 . . . . A 710 ALA HA . 36165 1 250 . 1 1 23 23 ALA HB1 H 1 1.457 0.030 . 1 . . . . A 710 ALA HB1 . 36165 1 251 . 1 1 23 23 ALA HB2 H 1 1.457 0.030 . 1 . . . . A 710 ALA HB2 . 36165 1 252 . 1 1 23 23 ALA HB3 H 1 1.457 0.030 . 1 . . . . A 710 ALA HB3 . 36165 1 253 . 1 1 23 23 ALA C C 13 178.824 0.300 . 1 . . . . A 710 ALA C . 36165 1 254 . 1 1 23 23 ALA CA C 13 55.763 0.300 . 1 . . . . A 710 ALA CA . 36165 1 255 . 1 1 23 23 ALA CB C 13 18.153 0.300 . 1 . . . . A 710 ALA CB . 36165 1 256 . 1 1 23 23 ALA N N 15 119.721 0.300 . 1 . . . . A 710 ALA N . 36165 1 257 . 1 1 24 24 GLY H H 1 8.467 0.030 . 1 . . . . A 711 GLY H . 36165 1 258 . 1 1 24 24 GLY HA2 H 1 3.670 0.030 . 2 . . . . A 711 GLY HA2 . 36165 1 259 . 1 1 24 24 GLY HA3 H 1 3.670 0.030 . 2 . . . . A 711 GLY HA3 . 36165 1 260 . 1 1 24 24 GLY C C 13 174.367 0.300 . 1 . . . . A 711 GLY C . 36165 1 261 . 1 1 24 24 GLY CA C 13 48.082 0.300 . 1 . . . . A 711 GLY CA . 36165 1 262 . 1 1 24 24 GLY N N 15 103.921 0.300 . 1 . . . . A 711 GLY N . 36165 1 263 . 1 1 25 25 ILE H H 1 8.305 0.030 . 1 . . . . A 712 ILE H . 36165 1 264 . 1 1 25 25 ILE HA H 1 3.640 0.030 . 1 . . . . A 712 ILE HA . 36165 1 265 . 1 1 25 25 ILE HB H 1 2.015 0.030 . 1 . . . . A 712 ILE HB . 36165 1 266 . 1 1 25 25 ILE HG12 H 1 1.065 0.030 . 2 . . . . A 712 ILE HG12 . 36165 1 267 . 1 1 25 25 ILE HG13 H 1 1.990 0.030 . 2 . . . . A 712 ILE HG13 . 36165 1 268 . 1 1 25 25 ILE HG21 H 1 0.950 0.030 . 1 . . . . A 712 ILE HG21 . 36165 1 269 . 1 1 25 25 ILE HG22 H 1 0.950 0.030 . 1 . . . . A 712 ILE HG22 . 36165 1 270 . 1 1 25 25 ILE HG23 H 1 0.950 0.030 . 1 . . . . A 712 ILE HG23 . 36165 1 271 . 1 1 25 25 ILE HD11 H 1 0.788 0.030 . 1 . . . . A 712 ILE HD11 . 36165 1 272 . 1 1 25 25 ILE HD12 H 1 0.788 0.030 . 1 . . . . A 712 ILE HD12 . 36165 1 273 . 1 1 25 25 ILE HD13 H 1 0.788 0.030 . 1 . . . . A 712 ILE HD13 . 36165 1 274 . 1 1 25 25 ILE C C 13 177.367 0.300 . 1 . . . . A 712 ILE C . 36165 1 275 . 1 1 25 25 ILE CA C 13 65.870 0.300 . 1 . . . . A 712 ILE CA . 36165 1 276 . 1 1 25 25 ILE CB C 13 37.390 0.300 . 1 . . . . A 712 ILE CB . 36165 1 277 . 1 1 25 25 ILE CG1 C 13 29.613 0.300 . 1 . . . . A 712 ILE CG1 . 36165 1 278 . 1 1 25 25 ILE CG2 C 13 17.472 0.300 . 1 . . . . A 712 ILE CG2 . 36165 1 279 . 1 1 25 25 ILE CD1 C 13 12.863 0.300 . 1 . . . . A 712 ILE CD1 . 36165 1 280 . 1 1 25 25 ILE N N 15 120.888 0.300 . 1 . . . . A 712 ILE N . 36165 1 281 . 1 1 26 26 VAL H H 1 8.246 0.030 . 1 . . . . A 713 VAL H . 36165 1 282 . 1 1 26 26 VAL HA H 1 3.630 0.030 . 1 . . . . A 713 VAL HA . 36165 1 283 . 1 1 26 26 VAL HB H 1 2.230 0.030 . 1 . . . . A 713 VAL HB . 36165 1 284 . 1 1 26 26 VAL HG11 H 1 1.055 0.030 . 2 . . . . A 713 VAL HG11 . 36165 1 285 . 1 1 26 26 VAL HG12 H 1 1.055 0.030 . 2 . . . . A 713 VAL HG12 . 36165 1 286 . 1 1 26 26 VAL HG13 H 1 1.055 0.030 . 2 . . . . A 713 VAL HG13 . 36165 1 287 . 1 1 26 26 VAL HG21 H 1 0.890 0.030 . 2 . . . . A 713 VAL HG21 . 36165 1 288 . 1 1 26 26 VAL HG22 H 1 0.890 0.030 . 2 . . . . A 713 VAL HG22 . 36165 1 289 . 1 1 26 26 VAL HG23 H 1 0.890 0.030 . 2 . . . . A 713 VAL HG23 . 36165 1 290 . 1 1 26 26 VAL C C 13 177.220 0.300 . 1 . . . . A 713 VAL C . 36165 1 291 . 1 1 26 26 VAL CA C 13 67.116 0.300 . 1 . . . . A 713 VAL CA . 36165 1 292 . 1 1 26 26 VAL CB C 13 31.311 0.300 . 1 . . . . A 713 VAL CB . 36165 1 293 . 1 1 26 26 VAL CG1 C 13 23.307 0.300 . 2 . . . . A 713 VAL CG1 . 36165 1 294 . 1 1 26 26 VAL CG2 C 13 21.730 0.300 . 2 . . . . A 713 VAL CG2 . 36165 1 295 . 1 1 26 26 VAL N N 15 118.858 0.300 . 1 . . . . A 713 VAL N . 36165 1 296 . 1 1 27 27 LEU H H 1 8.397 0.030 . 1 . . . . A 714 LEU H . 36165 1 297 . 1 1 27 27 LEU HA H 1 3.990 0.030 . 1 . . . . A 714 LEU HA . 36165 1 298 . 1 1 27 27 LEU HB2 H 1 1.830 0.030 . 2 . . . . A 714 LEU HB2 . 36165 1 299 . 1 1 27 27 LEU HB3 H 1 1.830 0.030 . 2 . . . . A 714 LEU HB3 . 36165 1 300 . 1 1 27 27 LEU HG H 1 1.445 0.030 . 1 . . . . A 714 LEU HG . 36165 1 301 . 1 1 27 27 LEU HD11 H 1 0.896 0.030 . 2 . . . . A 714 LEU HD11 . 36165 1 302 . 1 1 27 27 LEU HD12 H 1 0.896 0.030 . 2 . . . . A 714 LEU HD12 . 36165 1 303 . 1 1 27 27 LEU HD13 H 1 0.896 0.030 . 2 . . . . A 714 LEU HD13 . 36165 1 304 . 1 1 27 27 LEU HD21 H 1 0.870 0.030 . 2 . . . . A 714 LEU HD21 . 36165 1 305 . 1 1 27 27 LEU HD22 H 1 0.870 0.030 . 2 . . . . A 714 LEU HD22 . 36165 1 306 . 1 1 27 27 LEU HD23 H 1 0.870 0.030 . 2 . . . . A 714 LEU HD23 . 36165 1 307 . 1 1 27 27 LEU C C 13 178.312 0.300 . 1 . . . . A 714 LEU C . 36165 1 308 . 1 1 27 27 LEU CA C 13 58.538 0.300 . 1 . . . . A 714 LEU CA . 36165 1 309 . 1 1 27 27 LEU CB C 13 41.704 0.300 . 1 . . . . A 714 LEU CB . 36165 1 310 . 1 1 27 27 LEU CG C 13 26.821 0.300 . 1 . . . . A 714 LEU CG . 36165 1 311 . 1 1 27 27 LEU CD1 C 13 24.481 0.300 . 2 . . . . A 714 LEU CD1 . 36165 1 312 . 1 1 27 27 LEU CD2 C 13 27.000 0.300 . 2 . . . . A 714 LEU CD2 . 36165 1 313 . 1 1 27 27 LEU N N 15 118.474 0.300 . 1 . . . . A 714 LEU N . 36165 1 314 . 1 1 28 28 ILE H H 1 8.328 0.030 . 1 . . . . A 715 ILE H . 36165 1 315 . 1 1 28 28 ILE HA H 1 3.630 0.030 . 1 . . . . A 715 ILE HA . 36165 1 316 . 1 1 28 28 ILE HB H 1 2.035 0.030 . 1 . . . . A 715 ILE HB . 36165 1 317 . 1 1 28 28 ILE HG12 H 1 1.120 0.030 . 2 . . . . A 715 ILE HG12 . 36165 1 318 . 1 1 28 28 ILE HG13 H 1 1.830 0.030 . 2 . . . . A 715 ILE HG13 . 36165 1 319 . 1 1 28 28 ILE HG21 H 1 0.878 0.030 . 1 . . . . A 715 ILE HG21 . 36165 1 320 . 1 1 28 28 ILE HG22 H 1 0.878 0.030 . 1 . . . . A 715 ILE HG22 . 36165 1 321 . 1 1 28 28 ILE HG23 H 1 0.878 0.030 . 1 . . . . A 715 ILE HG23 . 36165 1 322 . 1 1 28 28 ILE HD11 H 1 0.790 0.030 . 1 . . . . A 715 ILE HD11 . 36165 1 323 . 1 1 28 28 ILE HD12 H 1 0.790 0.030 . 1 . . . . A 715 ILE HD12 . 36165 1 324 . 1 1 28 28 ILE HD13 H 1 0.790 0.030 . 1 . . . . A 715 ILE HD13 . 36165 1 325 . 1 1 28 28 ILE C C 13 177.485 0.300 . 1 . . . . A 715 ILE C . 36165 1 326 . 1 1 28 28 ILE CA C 13 65.137 0.300 . 1 . . . . A 715 ILE CA . 36165 1 327 . 1 1 28 28 ILE CB C 13 37.777 0.300 . 1 . . . . A 715 ILE CB . 36165 1 328 . 1 1 28 28 ILE CG1 C 13 29.400 0.300 . 1 . . . . A 715 ILE CG1 . 36165 1 329 . 1 1 28 28 ILE CG2 C 13 17.302 0.300 . 1 . . . . A 715 ILE CG2 . 36165 1 330 . 1 1 28 28 ILE CD1 C 13 12.533 0.300 . 1 . . . . A 715 ILE CD1 . 36165 1 331 . 1 1 28 28 ILE N N 15 117.690 0.300 . 1 . . . . A 715 ILE N . 36165 1 332 . 1 1 29 29 GLY H H 1 8.591 0.030 . 1 . . . . A 716 GLY H . 36165 1 333 . 1 1 29 29 GLY HA2 H 1 3.663 0.030 . 2 . . . . A 716 GLY HA2 . 36165 1 334 . 1 1 29 29 GLY HA3 H 1 3.663 0.030 . 2 . . . . A 716 GLY HA3 . 36165 1 335 . 1 1 29 29 GLY C C 13 174.464 0.300 . 1 . . . . A 716 GLY C . 36165 1 336 . 1 1 29 29 GLY CA C 13 48.526 0.300 . 1 . . . . A 716 GLY CA . 36165 1 337 . 1 1 29 29 GLY N N 15 107.471 0.300 . 1 . . . . A 716 GLY N . 36165 1 338 . 1 1 30 30 ILE H H 1 8.517 0.030 . 1 . . . . A 717 ILE H . 36165 1 339 . 1 1 30 30 ILE HA H 1 3.664 0.030 . 1 . . . . A 717 ILE HA . 36165 1 340 . 1 1 30 30 ILE HB H 1 2.030 0.030 . 1 . . . . A 717 ILE HB . 36165 1 341 . 1 1 30 30 ILE HG12 H 1 1.070 0.030 . 2 . . . . A 717 ILE HG12 . 36165 1 342 . 1 1 30 30 ILE HG13 H 1 1.250 0.030 . 2 . . . . A 717 ILE HG13 . 36165 1 343 . 1 1 30 30 ILE HG21 H 1 0.885 0.030 . 1 . . . . A 717 ILE HG21 . 36165 1 344 . 1 1 30 30 ILE HG22 H 1 0.885 0.030 . 1 . . . . A 717 ILE HG22 . 36165 1 345 . 1 1 30 30 ILE HG23 H 1 0.885 0.030 . 1 . . . . A 717 ILE HG23 . 36165 1 346 . 1 1 30 30 ILE HD11 H 1 0.813 0.030 . 1 . . . . A 717 ILE HD11 . 36165 1 347 . 1 1 30 30 ILE HD12 H 1 0.813 0.030 . 1 . . . . A 717 ILE HD12 . 36165 1 348 . 1 1 30 30 ILE HD13 H 1 0.813 0.030 . 1 . . . . A 717 ILE HD13 . 36165 1 349 . 1 1 30 30 ILE C C 13 177.259 0.300 . 1 . . . . A 717 ILE C . 36165 1 350 . 1 1 30 30 ILE CA C 13 65.520 0.300 . 1 . . . . A 717 ILE CA . 36165 1 351 . 1 1 30 30 ILE CB C 13 37.425 0.300 . 1 . . . . A 717 ILE CB . 36165 1 352 . 1 1 30 30 ILE CG1 C 13 29.249 0.300 . 1 . . . . A 717 ILE CG1 . 36165 1 353 . 1 1 30 30 ILE CG2 C 13 17.364 0.300 . 1 . . . . A 717 ILE CG2 . 36165 1 354 . 1 1 30 30 ILE CD1 C 13 13.747 0.300 . 1 . . . . A 717 ILE CD1 . 36165 1 355 . 1 1 30 30 ILE N N 15 119.917 0.300 . 1 . . . . A 717 ILE N . 36165 1 356 . 1 1 31 31 LEU H H 1 8.270 0.030 . 1 . . . . A 718 LEU H . 36165 1 357 . 1 1 31 31 LEU HA H 1 3.980 0.030 . 1 . . . . A 718 LEU HA . 36165 1 358 . 1 1 31 31 LEU HB2 H 1 1.840 0.030 . 2 . . . . A 718 LEU HB2 . 36165 1 359 . 1 1 31 31 LEU HB3 H 1 1.877 0.030 . 2 . . . . A 718 LEU HB3 . 36165 1 360 . 1 1 31 31 LEU HD11 H 1 0.872 0.030 . 2 . . . . A 718 LEU HD11 . 36165 1 361 . 1 1 31 31 LEU HD12 H 1 0.872 0.030 . 2 . . . . A 718 LEU HD12 . 36165 1 362 . 1 1 31 31 LEU HD13 H 1 0.872 0.030 . 2 . . . . A 718 LEU HD13 . 36165 1 363 . 1 1 31 31 LEU HD21 H 1 0.870 0.030 . 2 . . . . A 718 LEU HD21 . 36165 1 364 . 1 1 31 31 LEU HD22 H 1 0.870 0.030 . 2 . . . . A 718 LEU HD22 . 36165 1 365 . 1 1 31 31 LEU HD23 H 1 0.870 0.030 . 2 . . . . A 718 LEU HD23 . 36165 1 366 . 1 1 31 31 LEU C C 13 178.430 0.300 . 1 . . . . A 718 LEU C . 36165 1 367 . 1 1 31 31 LEU CA C 13 58.581 0.300 . 1 . . . . A 718 LEU CA . 36165 1 368 . 1 1 31 31 LEU CB C 13 41.557 0.300 . 1 . . . . A 718 LEU CB . 36165 1 369 . 1 1 31 31 LEU CD1 C 13 24.470 0.300 . 2 . . . . A 718 LEU CD1 . 36165 1 370 . 1 1 31 31 LEU CD2 C 13 24.470 0.300 . 2 . . . . A 718 LEU CD2 . 36165 1 371 . 1 1 31 31 LEU N N 15 119.452 0.300 . 1 . . . . A 718 LEU N . 36165 1 372 . 1 1 32 32 LEU H H 1 8.595 0.030 . 1 . . . . A 719 LEU H . 36165 1 373 . 1 1 32 32 LEU HA H 1 4.062 0.030 . 1 . . . . A 719 LEU HA . 36165 1 374 . 1 1 32 32 LEU HB2 H 1 2.055 0.030 . 2 . . . . A 719 LEU HB2 . 36165 1 375 . 1 1 32 32 LEU HB3 H 1 1.760 0.030 . 2 . . . . A 719 LEU HB3 . 36165 1 376 . 1 1 32 32 LEU HG H 1 1.453 0.030 . 1 . . . . A 719 LEU HG . 36165 1 377 . 1 1 32 32 LEU HD11 H 1 0.896 0.030 . 2 . . . . A 719 LEU HD11 . 36165 1 378 . 1 1 32 32 LEU HD12 H 1 0.896 0.030 . 2 . . . . A 719 LEU HD12 . 36165 1 379 . 1 1 32 32 LEU HD13 H 1 0.896 0.030 . 2 . . . . A 719 LEU HD13 . 36165 1 380 . 1 1 32 32 LEU HD21 H 1 0.859 0.030 . 2 . . . . A 719 LEU HD21 . 36165 1 381 . 1 1 32 32 LEU HD22 H 1 0.859 0.030 . 2 . . . . A 719 LEU HD22 . 36165 1 382 . 1 1 32 32 LEU HD23 H 1 0.859 0.030 . 2 . . . . A 719 LEU HD23 . 36165 1 383 . 1 1 32 32 LEU C C 13 178.223 0.300 . 1 . . . . A 719 LEU C . 36165 1 384 . 1 1 32 32 LEU CA C 13 58.566 0.300 . 1 . . . . A 719 LEU CA . 36165 1 385 . 1 1 32 32 LEU CB C 13 41.700 0.300 . 1 . . . . A 719 LEU CB . 36165 1 386 . 1 1 32 32 LEU CG C 13 26.096 0.300 . 1 . . . . A 719 LEU CG . 36165 1 387 . 1 1 32 32 LEU CD1 C 13 24.037 0.300 . 2 . . . . A 719 LEU CD1 . 36165 1 388 . 1 1 32 32 LEU CD2 C 13 23.185 0.300 . 2 . . . . A 719 LEU CD2 . 36165 1 389 . 1 1 32 32 LEU N N 15 117.414 0.300 . 1 . . . . A 719 LEU N . 36165 1 390 . 1 1 33 33 LEU H H 1 8.079 0.030 . 1 . . . . A 720 LEU H . 36165 1 391 . 1 1 33 33 LEU HA H 1 4.270 0.030 . 1 . . . . A 720 LEU HA . 36165 1 392 . 1 1 33 33 LEU HB2 H 1 1.924 0.030 . 2 . . . . A 720 LEU HB2 . 36165 1 393 . 1 1 33 33 LEU HB3 H 1 1.924 0.030 . 2 . . . . A 720 LEU HB3 . 36165 1 394 . 1 1 33 33 LEU HG H 1 1.260 0.030 . 1 . . . . A 720 LEU HG . 36165 1 395 . 1 1 33 33 LEU HD11 H 1 0.962 0.030 . 2 . . . . A 720 LEU HD11 . 36165 1 396 . 1 1 33 33 LEU HD12 H 1 0.962 0.030 . 2 . . . . A 720 LEU HD12 . 36165 1 397 . 1 1 33 33 LEU HD13 H 1 0.962 0.030 . 2 . . . . A 720 LEU HD13 . 36165 1 398 . 1 1 33 33 LEU HD21 H 1 1.001 0.030 . 2 . . . . A 720 LEU HD21 . 36165 1 399 . 1 1 33 33 LEU HD22 H 1 1.001 0.030 . 2 . . . . A 720 LEU HD22 . 36165 1 400 . 1 1 33 33 LEU HD23 H 1 1.001 0.030 . 2 . . . . A 720 LEU HD23 . 36165 1 401 . 1 1 33 33 LEU C C 13 178.578 0.300 . 1 . . . . A 720 LEU C . 36165 1 402 . 1 1 33 33 LEU CA C 13 58.596 0.300 . 1 . . . . A 720 LEU CA . 36165 1 403 . 1 1 33 33 LEU CB C 13 42.073 0.300 . 1 . . . . A 720 LEU CB . 36165 1 404 . 1 1 33 33 LEU CG C 13 26.888 0.300 . 1 . . . . A 720 LEU CG . 36165 1 405 . 1 1 33 33 LEU CD1 C 13 24.957 0.300 . 2 . . . . A 720 LEU CD1 . 36165 1 406 . 1 1 33 33 LEU CD2 C 13 25.174 0.300 . 2 . . . . A 720 LEU CD2 . 36165 1 407 . 1 1 33 33 LEU N N 15 119.158 0.300 . 1 . . . . A 720 LEU N . 36165 1 408 . 1 1 34 34 VAL H H 1 8.433 0.030 . 1 . . . . A 721 VAL H . 36165 1 409 . 1 1 34 34 VAL HA H 1 3.654 0.030 . 1 . . . . A 721 VAL HA . 36165 1 410 . 1 1 34 34 VAL HB H 1 2.397 0.030 . 1 . . . . A 721 VAL HB . 36165 1 411 . 1 1 34 34 VAL HG11 H 1 0.890 0.030 . 2 . . . . A 721 VAL HG11 . 36165 1 412 . 1 1 34 34 VAL HG12 H 1 0.890 0.030 . 2 . . . . A 721 VAL HG12 . 36165 1 413 . 1 1 34 34 VAL HG13 H 1 0.890 0.030 . 2 . . . . A 721 VAL HG13 . 36165 1 414 . 1 1 34 34 VAL HG21 H 1 1.110 0.030 . 2 . . . . A 721 VAL HG21 . 36165 1 415 . 1 1 34 34 VAL HG22 H 1 1.110 0.030 . 2 . . . . A 721 VAL HG22 . 36165 1 416 . 1 1 34 34 VAL HG23 H 1 1.110 0.030 . 2 . . . . A 721 VAL HG23 . 36165 1 417 . 1 1 34 34 VAL C C 13 177.249 0.300 . 1 . . . . A 721 VAL C . 36165 1 418 . 1 1 34 34 VAL CA C 13 67.088 0.300 . 1 . . . . A 721 VAL CA . 36165 1 419 . 1 1 34 34 VAL CB C 13 31.300 0.300 . 1 . . . . A 721 VAL CB . 36165 1 420 . 1 1 34 34 VAL CG1 C 13 21.609 0.300 . 2 . . . . A 721 VAL CG1 . 36165 1 421 . 1 1 34 34 VAL CG2 C 13 23.185 0.300 . 2 . . . . A 721 VAL CG2 . 36165 1 422 . 1 1 34 34 VAL N N 15 118.052 0.300 . 1 . . . . A 721 VAL N . 36165 1 423 . 1 1 35 35 ILE H H 1 8.442 0.030 . 1 . . . . A 722 ILE H . 36165 1 424 . 1 1 35 35 ILE HA H 1 3.625 0.030 . 1 . . . . A 722 ILE HA . 36165 1 425 . 1 1 35 35 ILE HB H 1 1.975 0.030 . 1 . . . . A 722 ILE HB . 36165 1 426 . 1 1 35 35 ILE HG12 H 1 1.632 0.030 . 2 . . . . A 722 ILE HG12 . 36165 1 427 . 1 1 35 35 ILE HG13 H 1 1.249 0.030 . 2 . . . . A 722 ILE HG13 . 36165 1 428 . 1 1 35 35 ILE HG21 H 1 0.950 0.030 . 1 . . . . A 722 ILE HG21 . 36165 1 429 . 1 1 35 35 ILE HG22 H 1 0.950 0.030 . 1 . . . . A 722 ILE HG22 . 36165 1 430 . 1 1 35 35 ILE HG23 H 1 0.950 0.030 . 1 . . . . A 722 ILE HG23 . 36165 1 431 . 1 1 35 35 ILE HD11 H 1 0.900 0.030 . 1 . . . . A 722 ILE HD11 . 36165 1 432 . 1 1 35 35 ILE HD12 H 1 0.900 0.030 . 1 . . . . A 722 ILE HD12 . 36165 1 433 . 1 1 35 35 ILE HD13 H 1 0.900 0.030 . 1 . . . . A 722 ILE HD13 . 36165 1 434 . 1 1 35 35 ILE C C 13 176.973 0.300 . 1 . . . . A 722 ILE C . 36165 1 435 . 1 1 35 35 ILE CA C 13 66.011 0.300 . 1 . . . . A 722 ILE CA . 36165 1 436 . 1 1 35 35 ILE CB C 13 37.622 0.300 . 1 . . . . A 722 ILE CB . 36165 1 437 . 1 1 35 35 ILE CG1 C 13 28.493 0.300 . 1 . . . . A 722 ILE CG1 . 36165 1 438 . 1 1 35 35 ILE CG2 C 13 17.760 0.300 . 1 . . . . A 722 ILE CG2 . 36165 1 439 . 1 1 35 35 ILE CD1 C 13 12.346 0.300 . 1 . . . . A 722 ILE CD1 . 36165 1 440 . 1 1 35 35 ILE N N 15 119.200 0.300 . 1 . . . . A 722 ILE N . 36165 1 441 . 1 1 36 36 TRP H H 1 8.770 0.030 . 1 . . . . A 723 TRP H . 36165 1 442 . 1 1 36 36 TRP HA H 1 4.350 0.030 . 1 . . . . A 723 TRP HA . 36165 1 443 . 1 1 36 36 TRP HB2 H 1 3.630 0.030 . 2 . . . . A 723 TRP HB2 . 36165 1 444 . 1 1 36 36 TRP HB3 H 1 3.393 0.030 . 2 . . . . A 723 TRP HB3 . 36165 1 445 . 1 1 36 36 TRP HD1 H 1 7.053 0.030 . 1 . . . . A 723 TRP HD1 . 36165 1 446 . 1 1 36 36 TRP HE1 H 1 10.394 0.030 . 1 . . . . A 723 TRP HE1 . 36165 1 447 . 1 1 36 36 TRP HE3 H 1 7.486 0.030 . 1 . . . . A 723 TRP HE3 . 36165 1 448 . 1 1 36 36 TRP HZ2 H 1 7.441 0.030 . 1 . . . . A 723 TRP HZ2 . 36165 1 449 . 1 1 36 36 TRP HZ3 H 1 6.891 0.030 . 1 . . . . A 723 TRP HZ3 . 36165 1 450 . 1 1 36 36 TRP HH2 H 1 7.080 0.030 . 1 . . . . A 723 TRP HH2 . 36165 1 451 . 1 1 36 36 TRP C C 13 177.584 0.300 . 1 . . . . A 723 TRP C . 36165 1 452 . 1 1 36 36 TRP CA C 13 60.748 0.300 . 1 . . . . A 723 TRP CA . 36165 1 453 . 1 1 36 36 TRP CB C 13 29.402 0.300 . 1 . . . . A 723 TRP CB . 36165 1 454 . 1 1 36 36 TRP CD1 C 13 125.620 0.300 . 1 . . . . A 723 TRP CD1 . 36165 1 455 . 1 1 36 36 TRP CE3 C 13 120.536 0.300 . 1 . . . . A 723 TRP CE3 . 36165 1 456 . 1 1 36 36 TRP CZ2 C 13 114.933 0.300 . 1 . . . . A 723 TRP CZ2 . 36165 1 457 . 1 1 36 36 TRP CZ3 C 13 120.500 0.300 . 1 . . . . A 723 TRP CZ3 . 36165 1 458 . 1 1 36 36 TRP CH2 C 13 123.850 0.300 . 1 . . . . A 723 TRP CH2 . 36165 1 459 . 1 1 36 36 TRP N N 15 120.522 0.300 . 1 . . . . A 723 TRP N . 36165 1 460 . 1 1 36 36 TRP NE1 N 15 129.189 0.300 . 1 . . . . A 723 TRP NE1 . 36165 1 461 . 1 1 37 37 LYS H H 1 8.421 0.030 . 1 . . . . A 724 LYS H . 36165 1 462 . 1 1 37 37 LYS HA H 1 4.020 0.030 . 1 . . . . A 724 LYS HA . 36165 1 463 . 1 1 37 37 LYS HB2 H 1 1.879 0.030 . 2 . . . . A 724 LYS HB2 . 36165 1 464 . 1 1 37 37 LYS HB3 H 1 2.061 0.030 . 2 . . . . A 724 LYS HB3 . 36165 1 465 . 1 1 37 37 LYS HG2 H 1 1.580 0.030 . 2 . . . . A 724 LYS HG2 . 36165 1 466 . 1 1 37 37 LYS HG3 H 1 1.580 0.030 . 2 . . . . A 724 LYS HG3 . 36165 1 467 . 1 1 37 37 LYS HD2 H 1 1.620 0.030 . 2 . . . . A 724 LYS HD2 . 36165 1 468 . 1 1 37 37 LYS HD3 H 1 1.620 0.030 . 2 . . . . A 724 LYS HD3 . 36165 1 469 . 1 1 37 37 LYS HE2 H 1 2.844 0.030 . 2 . . . . A 724 LYS HE2 . 36165 1 470 . 1 1 37 37 LYS HE3 H 1 2.932 0.030 . 2 . . . . A 724 LYS HE3 . 36165 1 471 . 1 1 37 37 LYS C C 13 178.991 0.300 . 1 . . . . A 724 LYS C . 36165 1 472 . 1 1 37 37 LYS CA C 13 58.567 0.300 . 1 . . . . A 724 LYS CA . 36165 1 473 . 1 1 37 37 LYS CB C 13 34.764 0.300 . 1 . . . . A 724 LYS CB . 36165 1 474 . 1 1 37 37 LYS CG C 13 24.793 0.300 . 1 . . . . A 724 LYS CG . 36165 1 475 . 1 1 37 37 LYS CD C 13 30.034 0.300 . 1 . . . . A 724 LYS CD . 36165 1 476 . 1 1 37 37 LYS CE C 13 42.013 0.300 . 1 . . . . A 724 LYS CE . 36165 1 477 . 1 1 37 37 LYS N N 15 115.161 0.300 . 1 . . . . A 724 LYS N . 36165 1 478 . 1 1 38 38 ALA H H 1 8.501 0.030 . 1 . . . . A 725 ALA H . 36165 1 479 . 1 1 38 38 ALA HA H 1 4.076 0.030 . 1 . . . . A 725 ALA HA . 36165 1 480 . 1 1 38 38 ALA HB1 H 1 1.526 0.030 . 1 . . . . A 725 ALA HB1 . 36165 1 481 . 1 1 38 38 ALA HB2 H 1 1.526 0.030 . 1 . . . . A 725 ALA HB2 . 36165 1 482 . 1 1 38 38 ALA HB3 H 1 1.526 0.030 . 1 . . . . A 725 ALA HB3 . 36165 1 483 . 1 1 38 38 ALA C C 13 178.991 0.300 . 1 . . . . A 725 ALA C . 36165 1 484 . 1 1 38 38 ALA CA C 13 55.525 0.300 . 1 . . . . A 725 ALA CA . 36165 1 485 . 1 1 38 38 ALA CB C 13 18.213 0.300 . 1 . . . . A 725 ALA CB . 36165 1 486 . 1 1 38 38 ALA N N 15 121.380 0.300 . 1 . . . . A 725 ALA N . 36165 1 487 . 1 1 39 39 LEU H H 1 8.442 0.030 . 1 . . . . A 726 LEU H . 36165 1 488 . 1 1 39 39 LEU HA H 1 4.081 0.030 . 1 . . . . A 726 LEU HA . 36165 1 489 . 1 1 39 39 LEU HB2 H 1 1.433 0.030 . 2 . . . . A 726 LEU HB2 . 36165 1 490 . 1 1 39 39 LEU HB3 H 1 1.990 0.030 . 2 . . . . A 726 LEU HB3 . 36165 1 491 . 1 1 39 39 LEU HG H 1 1.278 0.030 . 1 . . . . A 726 LEU HG . 36165 1 492 . 1 1 39 39 LEU HD11 H 1 0.886 0.030 . 2 . . . . A 726 LEU HD11 . 36165 1 493 . 1 1 39 39 LEU HD12 H 1 0.886 0.030 . 2 . . . . A 726 LEU HD12 . 36165 1 494 . 1 1 39 39 LEU HD13 H 1 0.886 0.030 . 2 . . . . A 726 LEU HD13 . 36165 1 495 . 1 1 39 39 LEU HD21 H 1 0.840 0.030 . 2 . . . . A 726 LEU HD21 . 36165 1 496 . 1 1 39 39 LEU HD22 H 1 0.840 0.030 . 2 . . . . A 726 LEU HD22 . 36165 1 497 . 1 1 39 39 LEU HD23 H 1 0.840 0.030 . 2 . . . . A 726 LEU HD23 . 36165 1 498 . 1 1 39 39 LEU C C 13 179.621 0.300 . 1 . . . . A 726 LEU C . 36165 1 499 . 1 1 39 39 LEU CA C 13 57.986 0.300 . 1 . . . . A 726 LEU CA . 36165 1 500 . 1 1 39 39 LEU CB C 13 41.613 0.300 . 1 . . . . A 726 LEU CB . 36165 1 501 . 1 1 39 39 LEU CG C 13 26.203 0.300 . 1 . . . . A 726 LEU CG . 36165 1 502 . 1 1 39 39 LEU CD1 C 13 25.923 0.300 . 2 . . . . A 726 LEU CD1 . 36165 1 503 . 1 1 39 39 LEU CD2 C 13 23.197 0.300 . 2 . . . . A 726 LEU CD2 . 36165 1 504 . 1 1 39 39 LEU N N 15 117.300 0.300 . 1 . . . . A 726 LEU N . 36165 1 505 . 1 1 40 40 ILE H H 1 8.041 0.030 . 1 . . . . A 727 ILE H . 36165 1 506 . 1 1 40 40 ILE HA H 1 3.717 0.030 . 1 . . . . A 727 ILE HA . 36165 1 507 . 1 1 40 40 ILE HB H 1 1.757 0.030 . 1 . . . . A 727 ILE HB . 36165 1 508 . 1 1 40 40 ILE HG12 H 1 1.112 0.030 . 2 . . . . A 727 ILE HG12 . 36165 1 509 . 1 1 40 40 ILE HG13 H 1 0.982 0.030 . 2 . . . . A 727 ILE HG13 . 36165 1 510 . 1 1 40 40 ILE HG21 H 1 0.620 0.030 . 1 . . . . A 727 ILE HG21 . 36165 1 511 . 1 1 40 40 ILE HG22 H 1 0.620 0.030 . 1 . . . . A 727 ILE HG22 . 36165 1 512 . 1 1 40 40 ILE HG23 H 1 0.620 0.030 . 1 . . . . A 727 ILE HG23 . 36165 1 513 . 1 1 40 40 ILE HD11 H 1 0.491 0.030 . 1 . . . . A 727 ILE HD11 . 36165 1 514 . 1 1 40 40 ILE HD12 H 1 0.491 0.030 . 1 . . . . A 727 ILE HD12 . 36165 1 515 . 1 1 40 40 ILE HD13 H 1 0.491 0.030 . 1 . . . . A 727 ILE HD13 . 36165 1 516 . 1 1 40 40 ILE C C 13 178.056 0.300 . 1 . . . . A 727 ILE C . 36165 1 517 . 1 1 40 40 ILE CA C 13 63.787 0.300 . 1 . . . . A 727 ILE CA . 36165 1 518 . 1 1 40 40 ILE CB C 13 37.093 0.300 . 1 . . . . A 727 ILE CB . 36165 1 519 . 1 1 40 40 ILE CG1 C 13 27.530 0.300 . 1 . . . . A 727 ILE CG1 . 36165 1 520 . 1 1 40 40 ILE CG2 C 13 17.280 0.300 . 1 . . . . A 727 ILE CG2 . 36165 1 521 . 1 1 40 40 ILE CD1 C 13 12.530 0.300 . 1 . . . . A 727 ILE CD1 . 36165 1 522 . 1 1 40 40 ILE N N 15 117.789 0.300 . 1 . . . . A 727 ILE N . 36165 1 523 . 1 1 41 41 HIS H H 1 7.842 0.030 . 1 . . . . A 728 HIS H . 36165 1 524 . 1 1 41 41 HIS HA H 1 4.559 0.030 . 1 . . . . A 728 HIS HA . 36165 1 525 . 1 1 41 41 HIS HB2 H 1 3.185 0.030 . 2 . . . . A 728 HIS HB2 . 36165 1 526 . 1 1 41 41 HIS HB3 H 1 3.425 0.030 . 2 . . . . A 728 HIS HB3 . 36165 1 527 . 1 1 41 41 HIS HD2 H 1 7.225 0.030 . 1 . . . . A 728 HIS HD2 . 36165 1 528 . 1 1 41 41 HIS HE1 H 1 8.468 0.030 . 1 . . . . A 728 HIS HE1 . 36165 1 529 . 1 1 41 41 HIS C C 13 176.531 0.300 . 1 . . . . A 728 HIS C . 36165 1 530 . 1 1 41 41 HIS CA C 13 58.255 0.300 . 1 . . . . A 728 HIS CA . 36165 1 531 . 1 1 41 41 HIS CB C 13 29.014 0.300 . 1 . . . . A 728 HIS CB . 36165 1 532 . 1 1 41 41 HIS CD2 C 13 120.440 0.300 . 1 . . . . A 728 HIS CD2 . 36165 1 533 . 1 1 41 41 HIS CE1 C 13 137.901 0.300 . 1 . . . . A 728 HIS CE1 . 36165 1 534 . 1 1 41 41 HIS N N 15 118.150 0.300 . 1 . . . . A 728 HIS N . 36165 1 535 . 1 1 42 42 LEU H H 1 8.124 0.030 . 1 . . . . A 729 LEU H . 36165 1 536 . 1 1 42 42 LEU HA H 1 4.127 0.030 . 1 . . . . A 729 LEU HA . 36165 1 537 . 1 1 42 42 LEU HB2 H 1 1.664 0.030 . 2 . . . . A 729 LEU HB2 . 36165 1 538 . 1 1 42 42 LEU HB3 H 1 1.782 0.030 . 2 . . . . A 729 LEU HB3 . 36165 1 539 . 1 1 42 42 LEU HG H 1 1.899 0.030 . 1 . . . . A 729 LEU HG . 36165 1 540 . 1 1 42 42 LEU HD11 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD11 . 36165 1 541 . 1 1 42 42 LEU HD12 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD12 . 36165 1 542 . 1 1 42 42 LEU HD13 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD13 . 36165 1 543 . 1 1 42 42 LEU HD21 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD21 . 36165 1 544 . 1 1 42 42 LEU HD22 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD22 . 36165 1 545 . 1 1 42 42 LEU HD23 H 1 0.905 0.030 . 2 . . . . A 729 LEU HD23 . 36165 1 546 . 1 1 42 42 LEU C C 13 178.194 0.300 . 1 . . . . A 729 LEU C . 36165 1 547 . 1 1 42 42 LEU CA C 13 57.709 0.300 . 1 . . . . A 729 LEU CA . 36165 1 548 . 1 1 42 42 LEU CB C 13 42.032 0.300 . 1 . . . . A 729 LEU CB . 36165 1 549 . 1 1 42 42 LEU CG C 13 27.414 0.300 . 1 . . . . A 729 LEU CG . 36165 1 550 . 1 1 42 42 LEU CD1 C 13 24.950 0.300 . 2 . . . . A 729 LEU CD1 . 36165 1 551 . 1 1 42 42 LEU CD2 C 13 24.950 0.300 . 2 . . . . A 729 LEU CD2 . 36165 1 552 . 1 1 42 42 LEU N N 15 119.676 0.300 . 1 . . . . A 729 LEU N . 36165 1 553 . 1 1 43 43 SER H H 1 8.076 0.030 . 1 . . . . A 730 SER H . 36165 1 554 . 1 1 43 43 SER HA H 1 4.191 0.030 . 1 . . . . A 730 SER HA . 36165 1 555 . 1 1 43 43 SER HB2 H 1 3.974 0.030 . 2 . . . . A 730 SER HB2 . 36165 1 556 . 1 1 43 43 SER HB3 H 1 3.974 0.030 . 2 . . . . A 730 SER HB3 . 36165 1 557 . 1 1 43 43 SER CA C 13 60.900 0.300 . 1 . . . . A 730 SER CA . 36165 1 558 . 1 1 43 43 SER CB C 13 63.500 0.300 . 1 . . . . A 730 SER CB . 36165 1 559 . 1 1 43 43 SER N N 15 113.162 0.300 . 1 . . . . A 730 SER N . 36165 1 560 . 1 1 44 44 ASP H H 1 7.924 0.030 . 1 . . . . A 731 ASP H . 36165 1 561 . 1 1 44 44 ASP HA H 1 4.589 0.030 . 1 . . . . A 731 ASP HA . 36165 1 562 . 1 1 44 44 ASP HB2 H 1 2.779 0.030 . 2 . . . . A 731 ASP HB2 . 36165 1 563 . 1 1 44 44 ASP HB3 H 1 2.779 0.030 . 2 . . . . A 731 ASP HB3 . 36165 1 564 . 1 1 44 44 ASP CA C 13 55.750 0.300 . 1 . . . . A 731 ASP CA . 36165 1 565 . 1 1 44 44 ASP CB C 13 40.998 0.300 . 1 . . . . A 731 ASP CB . 36165 1 566 . 1 1 44 44 ASP N N 15 121.054 0.300 . 1 . . . . A 731 ASP N . 36165 1 567 . 1 1 45 45 LEU H H 1 7.909 0.030 . 1 . . . . A 732 LEU H . 36165 1 568 . 1 1 45 45 LEU HA H 1 4.211 0.030 . 1 . . . . A 732 LEU HA . 36165 1 569 . 1 1 45 45 LEU HB2 H 1 1.830 0.030 . 2 . . . . A 732 LEU HB2 . 36165 1 570 . 1 1 45 45 LEU HB3 H 1 1.630 0.030 . 2 . . . . A 732 LEU HB3 . 36165 1 571 . 1 1 45 45 LEU HG H 1 1.737 0.030 . 1 . . . . A 732 LEU HG . 36165 1 572 . 1 1 45 45 LEU HD11 H 1 0.924 0.030 . 2 . . . . A 732 LEU HD11 . 36165 1 573 . 1 1 45 45 LEU HD12 H 1 0.924 0.030 . 2 . . . . A 732 LEU HD12 . 36165 1 574 . 1 1 45 45 LEU HD13 H 1 0.924 0.030 . 2 . . . . A 732 LEU HD13 . 36165 1 575 . 1 1 45 45 LEU HD21 H 1 0.870 0.030 . 2 . . . . A 732 LEU HD21 . 36165 1 576 . 1 1 45 45 LEU HD22 H 1 0.870 0.030 . 2 . . . . A 732 LEU HD22 . 36165 1 577 . 1 1 45 45 LEU HD23 H 1 0.870 0.030 . 2 . . . . A 732 LEU HD23 . 36165 1 578 . 1 1 45 45 LEU C C 13 177.987 0.300 . 1 . . . . A 732 LEU C . 36165 1 579 . 1 1 45 45 LEU CA C 13 56.900 0.300 . 1 . . . . A 732 LEU CA . 36165 1 580 . 1 1 45 45 LEU CB C 13 41.940 0.300 . 1 . . . . A 732 LEU CB . 36165 1 581 . 1 1 45 45 LEU CG C 13 27.465 0.300 . 1 . . . . A 732 LEU CG . 36165 1 582 . 1 1 45 45 LEU CD1 C 13 25.428 0.300 . 2 . . . . A 732 LEU CD1 . 36165 1 583 . 1 1 45 45 LEU CD2 C 13 23.391 0.300 . 2 . . . . A 732 LEU CD2 . 36165 1 584 . 1 1 45 45 LEU N N 15 120.258 0.300 . 1 . . . . A 732 LEU N . 36165 1 585 . 1 1 46 46 ARG H H 1 7.967 0.030 . 1 . . . . A 733 ARG H . 36165 1 586 . 1 1 46 46 ARG HA H 1 4.169 0.030 . 1 . . . . A 733 ARG HA . 36165 1 587 . 1 1 46 46 ARG HB2 H 1 1.911 0.030 . 2 . . . . A 733 ARG HB2 . 36165 1 588 . 1 1 46 46 ARG HB3 H 1 1.911 0.030 . 2 . . . . A 733 ARG HB3 . 36165 1 589 . 1 1 46 46 ARG HG2 H 1 1.747 0.030 . 2 . . . . A 733 ARG HG2 . 36165 1 590 . 1 1 46 46 ARG HG3 H 1 1.697 0.030 . 2 . . . . A 733 ARG HG3 . 36165 1 591 . 1 1 46 46 ARG HD2 H 1 3.166 0.030 . 2 . . . . A 733 ARG HD2 . 36165 1 592 . 1 1 46 46 ARG HD3 H 1 3.240 0.030 . 2 . . . . A 733 ARG HD3 . 36165 1 593 . 1 1 46 46 ARG HE H 1 7.455 0.030 . 1 . . . . A 733 ARG HE . 36165 1 594 . 1 1 46 46 ARG C C 13 176.973 0.300 . 1 . . . . A 733 ARG C . 36165 1 595 . 1 1 46 46 ARG CA C 13 57.858 0.300 . 1 . . . . A 733 ARG CA . 36165 1 596 . 1 1 46 46 ARG CB C 13 30.415 0.300 . 1 . . . . A 733 ARG CB . 36165 1 597 . 1 1 46 46 ARG CG C 13 27.519 0.300 . 1 . . . . A 733 ARG CG . 36165 1 598 . 1 1 46 46 ARG CD C 13 43.584 0.300 . 1 . . . . A 733 ARG CD . 36165 1 599 . 1 1 46 46 ARG N N 15 118.444 0.300 . 1 . . . . A 733 ARG N . 36165 1 600 . 1 1 46 46 ARG NE N 15 84.715 0.300 . 1 . . . . A 733 ARG NE . 36165 1 601 . 1 1 47 47 GLU H H 1 8.065 0.030 . 1 . . . . A 734 GLU H . 36165 1 602 . 1 1 47 47 GLU HA H 1 4.144 0.030 . 1 . . . . A 734 GLU HA . 36165 1 603 . 1 1 47 47 GLU HB2 H 1 2.012 0.030 . 2 . . . . A 734 GLU HB2 . 36165 1 604 . 1 1 47 47 GLU HB3 H 1 1.914 0.030 . 2 . . . . A 734 GLU HB3 . 36165 1 605 . 1 1 47 47 GLU HG2 H 1 2.239 0.030 . 2 . . . . A 734 GLU HG2 . 36165 1 606 . 1 1 47 47 GLU HG3 H 1 2.187 0.030 . 2 . . . . A 734 GLU HG3 . 36165 1 607 . 1 1 47 47 GLU C C 13 176.501 0.300 . 1 . . . . A 734 GLU C . 36165 1 608 . 1 1 47 47 GLU CA C 13 57.925 0.300 . 1 . . . . A 734 GLU CA . 36165 1 609 . 1 1 47 47 GLU CB C 13 29.752 0.300 . 1 . . . . A 734 GLU CB . 36165 1 610 . 1 1 47 47 GLU CG C 13 35.973 0.300 . 1 . . . . A 734 GLU CG . 36165 1 611 . 1 1 47 47 GLU N N 15 118.307 0.300 . 1 . . . . A 734 GLU N . 36165 1 612 . 1 1 48 48 TYR H H 1 7.895 0.030 . 1 . . . . A 735 TYR H . 36165 1 613 . 1 1 48 48 TYR HA H 1 4.478 0.030 . 1 . . . . A 735 TYR HA . 36165 1 614 . 1 1 48 48 TYR HB2 H 1 3.004 0.030 . 2 . . . . A 735 TYR HB2 . 36165 1 615 . 1 1 48 48 TYR HB3 H 1 3.094 0.030 . 2 . . . . A 735 TYR HB3 . 36165 1 616 . 1 1 48 48 TYR HD1 H 1 7.118 0.030 . 3 . . . . A 735 TYR HD1 . 36165 1 617 . 1 1 48 48 TYR HD2 H 1 7.118 0.030 . 3 . . . . A 735 TYR HD2 . 36165 1 618 . 1 1 48 48 TYR HE1 H 1 6.796 0.030 . 3 . . . . A 735 TYR HE1 . 36165 1 619 . 1 1 48 48 TYR HE2 H 1 6.796 0.030 . 3 . . . . A 735 TYR HE2 . 36165 1 620 . 1 1 48 48 TYR C C 13 175.576 0.300 . 1 . . . . A 735 TYR C . 36165 1 621 . 1 1 48 48 TYR CA C 13 58.640 0.300 . 1 . . . . A 735 TYR CA . 36165 1 622 . 1 1 48 48 TYR CB C 13 38.614 0.300 . 1 . . . . A 735 TYR CB . 36165 1 623 . 1 1 48 48 TYR CD1 C 13 133.070 0.300 . 3 . . . . A 735 TYR CD1 . 36165 1 624 . 1 1 48 48 TYR CD2 C 13 133.070 0.300 . 3 . . . . A 735 TYR CD2 . 36165 1 625 . 1 1 48 48 TYR CE1 C 13 118.220 0.300 . 3 . . . . A 735 TYR CE1 . 36165 1 626 . 1 1 48 48 TYR CE2 C 13 118.220 0.300 . 3 . . . . A 735 TYR CE2 . 36165 1 627 . 1 1 48 48 TYR N N 15 119.758 0.300 . 1 . . . . A 735 TYR N . 36165 1 628 . 1 1 49 49 ARG H H 1 7.898 0.030 . 1 . . . . A 736 ARG H . 36165 1 629 . 1 1 49 49 ARG HA H 1 4.218 0.030 . 1 . . . . A 736 ARG HA . 36165 1 630 . 1 1 49 49 ARG HB2 H 1 1.790 0.030 . 2 . . . . A 736 ARG HB2 . 36165 1 631 . 1 1 49 49 ARG HB3 H 1 1.693 0.030 . 2 . . . . A 736 ARG HB3 . 36165 1 632 . 1 1 49 49 ARG HG2 H 1 1.501 0.030 . 2 . . . . A 736 ARG HG2 . 36165 1 633 . 1 1 49 49 ARG HG3 H 1 1.501 0.030 . 2 . . . . A 736 ARG HG3 . 36165 1 634 . 1 1 49 49 ARG HD2 H 1 3.143 0.030 . 2 . . . . A 736 ARG HD2 . 36165 1 635 . 1 1 49 49 ARG HD3 H 1 3.143 0.030 . 2 . . . . A 736 ARG HD3 . 36165 1 636 . 1 1 49 49 ARG HE H 1 7.295 0.030 . 1 . . . . A 736 ARG HE . 36165 1 637 . 1 1 49 49 ARG C C 13 175.379 0.300 . 1 . . . . A 736 ARG C . 36165 1 638 . 1 1 49 49 ARG CA C 13 55.925 0.300 . 1 . . . . A 736 ARG CA . 36165 1 639 . 1 1 49 49 ARG CB C 13 30.637 0.300 . 1 . . . . A 736 ARG CB . 36165 1 640 . 1 1 49 49 ARG CG C 13 27.106 0.300 . 1 . . . . A 736 ARG CG . 36165 1 641 . 1 1 49 49 ARG CD C 13 43.402 0.300 . 1 . . . . A 736 ARG CD . 36165 1 642 . 1 1 49 49 ARG N N 15 121.244 0.300 . 1 . . . . A 736 ARG N . 36165 1 643 . 1 1 49 49 ARG NE N 15 84.837 0.300 . 1 . . . . A 736 ARG NE . 36165 1 644 . 1 1 50 50 ARG H H 1 8.001 0.030 . 1 . . . . A 737 ARG H . 36165 1 645 . 1 1 50 50 ARG HA H 1 4.214 0.030 . 1 . . . . A 737 ARG HA . 36165 1 646 . 1 1 50 50 ARG HB2 H 1 1.687 0.030 . 2 . . . . A 737 ARG HB2 . 36165 1 647 . 1 1 50 50 ARG HB3 H 1 1.687 0.030 . 2 . . . . A 737 ARG HB3 . 36165 1 648 . 1 1 50 50 ARG HG2 H 1 1.465 0.030 . 2 . . . . A 737 ARG HG2 . 36165 1 649 . 1 1 50 50 ARG HG3 H 1 1.465 0.030 . 2 . . . . A 737 ARG HG3 . 36165 1 650 . 1 1 50 50 ARG HD2 H 1 3.140 0.030 . 2 . . . . A 737 ARG HD2 . 36165 1 651 . 1 1 50 50 ARG HD3 H 1 3.140 0.030 . 2 . . . . A 737 ARG HD3 . 36165 1 652 . 1 1 50 50 ARG HE H 1 7.295 0.030 . 1 . . . . A 737 ARG HE . 36165 1 653 . 1 1 50 50 ARG C C 13 175.812 0.300 . 1 . . . . A 737 ARG C . 36165 1 654 . 1 1 50 50 ARG CA C 13 56.307 0.300 . 1 . . . . A 737 ARG CA . 36165 1 655 . 1 1 50 50 ARG CB C 13 30.821 0.300 . 1 . . . . A 737 ARG CB . 36165 1 656 . 1 1 50 50 ARG CG C 13 27.345 0.300 . 1 . . . . A 737 ARG CG . 36165 1 657 . 1 1 50 50 ARG CD C 13 43.522 0.300 . 1 . . . . A 737 ARG CD . 36165 1 658 . 1 1 50 50 ARG N N 15 120.944 0.300 . 1 . . . . A 737 ARG N . 36165 1 659 . 1 1 50 50 ARG NE N 15 84.839 0.300 . 1 . . . . A 737 ARG NE . 36165 1 660 . 1 1 51 51 PHE H H 1 8.241 0.030 . 1 . . . . A 738 PHE H . 36165 1 661 . 1 1 51 51 PHE HA H 1 4.664 0.030 . 1 . . . . A 738 PHE HA . 36165 1 662 . 1 1 51 51 PHE HB2 H 1 2.978 0.030 . 2 . . . . A 738 PHE HB2 . 36165 1 663 . 1 1 51 51 PHE HB3 H 1 3.250 0.030 . 2 . . . . A 738 PHE HB3 . 36165 1 664 . 1 1 51 51 PHE HD1 H 1 7.298 0.030 . 3 . . . . A 738 PHE HD1 . 36165 1 665 . 1 1 51 51 PHE HD2 H 1 7.298 0.030 . 3 . . . . A 738 PHE HD2 . 36165 1 666 . 1 1 51 51 PHE HE1 H 1 7.330 0.030 . 3 . . . . A 738 PHE HE1 . 36165 1 667 . 1 1 51 51 PHE HE2 H 1 7.330 0.030 . 3 . . . . A 738 PHE HE2 . 36165 1 668 . 1 1 51 51 PHE HZ H 1 7.258 0.030 . 1 . . . . A 738 PHE HZ . 36165 1 669 . 1 1 51 51 PHE C C 13 174.562 0.300 . 1 . . . . A 738 PHE C . 36165 1 670 . 1 1 51 51 PHE CA C 13 57.606 0.300 . 1 . . . . A 738 PHE CA . 36165 1 671 . 1 1 51 51 PHE CB C 13 39.570 0.300 . 1 . . . . A 738 PHE CB . 36165 1 672 . 1 1 51 51 PHE CD1 C 13 131.800 0.300 . 3 . . . . A 738 PHE CD1 . 36165 1 673 . 1 1 51 51 PHE CD2 C 13 131.800 0.300 . 3 . . . . A 738 PHE CD2 . 36165 1 674 . 1 1 51 51 PHE CE1 C 13 131.661 0.300 . 3 . . . . A 738 PHE CE1 . 36165 1 675 . 1 1 51 51 PHE CE2 C 13 131.661 0.300 . 3 . . . . A 738 PHE CE2 . 36165 1 676 . 1 1 51 51 PHE CZ C 13 129.826 0.300 . 1 . . . . A 738 PHE CZ . 36165 1 677 . 1 1 51 51 PHE N N 15 120.889 0.300 . 1 . . . . A 738 PHE N . 36165 1 678 . 1 1 52 52 GLU H H 1 7.793 0.030 . 1 . . . . A 739 GLU H . 36165 1 679 . 1 1 52 52 GLU HA H 1 4.133 0.030 . 1 . . . . A 739 GLU HA . 36165 1 680 . 1 1 52 52 GLU HB2 H 1 1.890 0.030 . 2 . . . . A 739 GLU HB2 . 36165 1 681 . 1 1 52 52 GLU HB3 H 1 2.040 0.030 . 2 . . . . A 739 GLU HB3 . 36165 1 682 . 1 1 52 52 GLU HG2 H 1 2.188 0.030 . 2 . . . . A 739 GLU HG2 . 36165 1 683 . 1 1 52 52 GLU HG3 H 1 2.188 0.030 . 2 . . . . A 739 GLU HG3 . 36165 1 684 . 1 1 52 52 GLU CA C 13 57.946 0.300 . 1 . . . . A 739 GLU CA . 36165 1 685 . 1 1 52 52 GLU CB C 13 31.301 0.300 . 1 . . . . A 739 GLU CB . 36165 1 686 . 1 1 52 52 GLU CG C 13 36.420 0.300 . 1 . . . . A 739 GLU CG . 36165 1 687 . 1 1 52 52 GLU N N 15 126.254 0.300 . 1 . . . . A 739 GLU N . 36165 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 36165 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #CYANAFORMAT NhH 0 123.822 4.149 8.446 1 U 38.820 0 a 0 0 0 0 1 123.830 2.741 8.446 1 U 10.824 0 a 0 0 0 0 2 123.828 2.628 8.446 1 U 11.799 0 a 0 0 0 0 3 123.822 2.091 8.447 1 U 5.686 0 a 0 0 0 0 4 123.856 0.949 8.447 1 U 3.780 0 a 0 0 0 0 5 122.937 7.776 8.291 1 U 1.924 0 a 0 0 0 0 6 122.718 8.558 8.291 1 U 4.443 0 a 0 0 0 0 7 122.754 3.789 8.292 1 U 4.368 0 a 0 0 0 0 8 122.790 2.907 8.291 1 U 2.708 0 a 0 0 0 0 9 122.717 2.022 8.290 1 U 9.155 0 a 0 0 0 0 10 122.743 1.622 8.289 1 U 6.016 0 a 0 0 0 0 11 122.727 1.502 8.291 1 U 4.727 0 a 0 0 0 0 12 122.728 1.340 8.291 1 U 5.388 0 a 0 0 0 0 13 122.731 0.900 8.290 1 U 8.724 0 a 0 0 0 0 14 122.632 8.277 8.559 1 U 5.281 0 a 0 0 0 0 15 122.632 3.979 8.554 1 U 6.066 0 a 0 0 0 0 16 122.620 3.796 8.552 1 U 2.188 0 a 0 0 0 0 17 122.617 2.024 8.553 1 U 4.912 0 a 0 0 0 0 18 122.623 1.494 8.553 1 U 18.841 0 a 0 0 0 0 19 122.622 0.928 8.554 1 U 6.672 0 a 0 0 0 0 20 122.668 4.402 8.257 1 U 65.062 0 a 0 0 0 0 21 122.650 3.916 8.257 1 U 9.986 0 a 0 0 0 0 22 122.641 3.222 8.256 1 U 2.454 0 a 0 0 0 0 23 122.660 1.913 8.256 1 U 13.573 0 a 0 0 0 0 24 122.665 1.774 8.256 1 U 23.246 0 a 0 0 0 0 25 122.660 1.641 8.258 1 U 16.244 0 a 0 0 0 0 26 122.443 4.309 8.483 1 U 16.091 0 a 0 0 0 0 27 122.473 2.627 8.484 1 U 5.809 0 a 0 0 0 0 28 122.438 2.275 8.483 1 U 8.517 0 a 0 0 0 0 29 122.451 2.107 8.484 1 U 9.318 0 a 0 0 0 0 30 122.437 1.939 8.483 1 U 17.967 0 a 0 0 0 0 31 121.553 2.194 8.860 1 U 1.778 0 a 0 0 0 0 32 121.543 1.997 8.857 1 U 1.764 0 a 0 0 0 0 33 121.606 1.490 8.852 1 U 1.579 0 a 0 0 0 0 34 121.551 1.055 8.855 1 U 5.034 0 a 0 0 0 0 35 121.555 0.892 8.855 1 U 6.749 0 a 0 0 0 0 36 121.549 3.754 8.849 1 U 2.292 0 a 0 0 0 0 37 121.529 3.605 8.849 1 U 1.523 0 a 0 0 0 0 38 121.399 4.081 8.505 1 U 4.528 0 a 0 0 0 0 39 121.410 1.506 8.503 1 U 10.125 0 a 0 0 0 0 40 121.460 4.490 8.139 1 U 129.405 0 a 0 0 0 0 41 121.462 4.185 8.140 1 U 26.390 0 a 0 0 0 0 42 121.453 3.872 8.140 1 U 20.014 0 a 0 0 0 0 43 121.459 2.128 8.139 1 U 40.789 0 a 0 0 0 0 44 121.462 1.432 8.140 1 U 4.664 0 a 0 0 0 0 45 121.460 0.945 8.140 1 U 51.586 0 a 0 0 0 0 46 121.196 3.647 8.499 1 U 2.710 0 a 0 0 0 0 47 121.247 0.896 8.499 1 U 4.651 0 a 0 0 0 0 48 121.230 1.774 8.352 1 U 7.064 0 a 0 0 0 0 49 121.213 2.283 8.350 1 U 15.478 0 a 0 0 0 0 50 121.206 1.944 8.350 1 U 43.681 0 a 0 0 0 0 51 121.223 1.641 8.350 1 U 4.994 0 a 0 0 0 0 52 121.310 0.884 7.905 1 U 5.113 0 a 0 0 0 0 53 121.216 7.119 7.898 1 U 11.458 0 a 0 0 0 0 54 121.215 4.477 7.898 1 U 60.134 0 a 0 0 0 0 55 121.219 4.214 7.898 1 U 60.890 0 a 0 0 0 0 56 121.217 3.090 7.898 1 U 22.799 0 a 0 0 0 0 57 121.221 2.203 7.898 1 U 3.422 0 a 0 0 0 0 58 121.211 1.901 7.899 1 U 6.747 0 a 0 0 0 0 59 121.219 1.684 7.898 1 U 47.921 0 a 0 0 0 0 60 121.216 1.503 7.898 1 U 38.381 0 a 0 0 0 0 61 121.050 3.966 7.924 1 U 12.718 0 a 0 0 0 0 62 121.050 2.784 7.925 1 U 27.182 0 a 0 0 0 0 63 121.156 1.902 7.922 1 U 4.757 0 a 0 0 0 0 64 121.090 0.894 7.925 1 U 5.884 0 a 0 0 0 0 65 120.893 0.777 8.306 1 U 7.944 0 a 0 0 0 0 66 120.908 3.647 8.301 1 U 5.531 0 a 0 0 0 0 67 120.911 3.524 8.301 1 U 2.754 0 a 0 0 0 0 68 120.891 2.011 8.303 1 U 4.339 0 a 0 0 0 0 69 120.882 1.034 8.302 1 U 5.402 0 a 0 0 0 0 70 120.858 7.301 8.239 1 U 17.336 0 a 0 0 0 0 71 120.869 4.211 8.240 1 U 106.906 0 a 0 0 0 0 72 120.864 3.238 8.239 1 U 26.534 0 a 0 0 0 0 73 120.869 2.980 8.240 1 U 55.423 0 a 0 0 0 0 74 120.863 1.681 8.240 1 U 36.636 0 a 0 0 0 0 75 120.860 1.482 8.239 1 U 16.452 0 a 0 0 0 0 76 120.940 7.120 8.003 1 U 3.126 0 a 0 0 0 0 77 120.922 7.300 8.000 1 U 3.930 0 a 0 0 0 0 78 120.958 4.479 8.002 1 U 7.586 0 a 0 0 0 0 79 120.940 4.214 8.002 1 U 148.851 0 a 0 0 0 0 80 120.933 3.135 8.002 1 U 13.958 0 a 0 0 0 0 81 120.941 3.006 8.002 1 U 5.134 0 a 0 0 0 0 82 120.939 1.679 8.002 1 U 102.281 0 a 0 0 0 0 83 120.939 1.488 8.002 1 U 45.371 0 a 0 0 0 0 84 120.539 3.643 8.776 1 U 4.034 0 a 0 0 0 0 85 120.535 8.433 8.772 1 U 5.338 0 a 0 0 0 0 86 120.557 4.356 8.773 1 U 3.518 0 a 0 0 0 0 87 120.543 3.369 8.774 1 U 2.849 0 a 0 0 0 0 88 120.545 1.976 8.773 1 U 3.370 0 a 0 0 0 0 89 120.583 1.269 8.773 1 U 2.064 0 a 0 0 0 0 90 120.554 0.908 8.774 1 U 6.575 0 a 0 0 0 0 91 120.255 2.784 7.909 1 U 11.913 0 a 0 0 0 0 92 120.223 1.822 7.908 1 U 23.856 0 a 0 0 0 0 93 120.219 1.648 7.909 1 U 18.369 0 a 0 0 0 0 94 120.210 0.883 7.908 1 U 21.546 0 a 0 0 0 0 95 119.911 3.994 8.516 1 U 2.001 0 a 0 0 0 0 96 119.916 8.286 8.516 1 U 3.457 0 a 0 0 0 0 97 119.931 3.682 8.516 1 U 5.107 0 a 0 0 0 0 98 119.927 2.024 8.517 1 U 6.032 0 a 0 0 0 0 99 119.937 1.251 8.519 1 U 3.135 0 a 0 0 0 0 100 119.926 1.018 8.514 1 U 5.253 0 a 0 0 0 0 101 119.927 0.860 8.516 1 U 14.348 0 a 0 0 0 0 102 119.863 8.018 8.354 1 U 1.990 0 a 0 0 0 0 103 119.872 2.205 8.344 1 U 5.196 0 a 0 0 0 0 104 119.801 2.215 7.895 1 U 8.922 0 a 0 0 0 0 105 119.821 1.915 7.895 1 U 20.325 0 a 0 0 0 0 106 119.741 3.650 8.371 1 U 4.536 0 a 0 0 0 0 107 119.743 3.873 8.370 1 U 7.469 0 a 0 0 0 0 108 119.771 3.511 8.370 1 U 3.534 0 a 0 0 0 0 109 119.759 2.211 8.369 1 U 5.348 0 a 0 0 0 0 110 119.741 1.464 8.371 1 U 14.678 0 a 0 0 0 0 111 119.765 1.041 8.369 1 U 9.939 0 a 0 0 0 0 112 119.756 0.879 8.371 1 U 13.912 0 a 0 0 0 0 113 119.687 1.053 8.276 1 U 3.909 0 a 0 0 0 0 114 119.738 7.868 8.122 1 U 4.702 0 a 0 0 0 0 115 119.753 4.566 8.119 1 U 2.764 0 a 0 0 0 0 116 119.764 4.122 8.121 1 U 6.553 0 a 0 0 0 0 117 119.761 3.429 8.122 1 U 2.839 0 a 0 0 0 0 118 119.739 3.170 8.119 1 U 2.693 0 a 0 0 0 0 119 119.736 1.916 8.122 1 U 13.127 0 a 0 0 0 0 120 119.744 1.626 8.122 1 U 6.744 0 a 0 0 0 0 121 119.748 0.908 8.121 1 U 12.609 0 a 0 0 0 0 122 119.783 7.118 7.894 1 U 19.313 0 a 0 0 0 0 123 119.755 6.796 7.895 1 U 3.000 0 a 0 0 0 0 124 119.786 4.477 7.894 1 U 34.231 0 a 0 0 0 0 125 119.782 3.012 7.893 1 U 43.992 0 a 0 0 0 0 126 119.468 7.806 8.659 1 U 2.832 0 a 0 0 0 0 127 119.523 8.559 8.272 1 U 4.357 0 a 0 0 0 0 128 119.472 3.988 8.273 1 U 4.823 0 a 0 0 0 0 129 119.516 3.654 8.275 1 U 4.205 0 a 0 0 0 0 130 119.497 2.043 8.270 1 U 4.901 0 a 0 0 0 0 131 119.483 1.858 8.273 1 U 9.821 0 a 0 0 0 0 132 119.473 1.253 8.275 1 U 3.068 0 a 0 0 0 0 133 119.487 0.865 8.273 1 U 18.608 0 a 0 0 0 0 134 119.345 6.979 8.662 1 U 1.916 0 a 0 0 0 0 135 119.379 8.286 8.657 1 U 4.707 0 a 0 0 0 0 136 119.391 4.441 8.654 1 U 20.413 0 a 0 0 0 0 137 119.403 3.680 8.656 1 U 2.981 0 a 0 0 0 0 138 119.374 3.028 8.654 1 U 8.848 0 a 0 0 0 0 139 119.395 2.906 8.656 1 U 9.990 0 a 0 0 0 0 140 119.401 2.275 8.655 1 U 6.597 0 a 0 0 0 0 141 119.407 2.020 8.656 1 U 5.345 0 a 0 0 0 0 142 119.408 1.816 8.656 1 U 6.539 0 a 0 0 0 0 143 119.275 4.019 8.442 1 U 1.854 0 a 0 0 0 0 144 119.280 1.961 8.444 1 U 3.789 0 a 0 0 0 0 145 119.252 3.617 8.447 1 U 3.586 0 a 0 0 0 0 146 119.268 2.392 8.441 1 U 1.919 0 a 0 0 0 0 147 119.245 2.051 8.446 1 U 3.800 0 a 0 0 0 0 148 119.268 1.256 8.445 1 U 2.186 0 a 0 0 0 0 149 119.229 1.094 8.442 1 U 4.542 0 a 0 0 0 0 150 119.252 0.880 8.442 1 U 10.154 0 a 0 0 0 0 151 119.200 8.758 8.437 1 U 1.855 0 a 0 0 0 0 152 119.133 4.004 8.086 1 U 2.064 0 a 0 0 0 0 153 119.142 3.656 8.085 1 U 3.523 0 a 0 0 0 0 154 119.185 1.094 8.083 1 U 3.128 0 a 0 0 0 0 155 119.205 8.568 8.081 1 U 2.899 0 a 0 0 0 0 156 119.199 8.443 8.080 1 U 4.081 0 a 0 0 0 0 157 119.120 4.268 8.081 1 U 2.824 0 a 0 0 0 0 158 119.198 1.920 8.084 1 U 10.863 0 a 0 0 0 0 159 119.262 1.444 8.082 1 U 1.679 0 a 0 0 0 0 160 119.201 0.877 8.084 1 U 8.962 0 a 0 0 0 0 161 119.018 2.017 8.246 1 U 3.415 0 a 0 0 0 0 162 118.949 0.876 8.247 1 U 14.271 0 a 0 0 0 0 163 119.020 8.836 7.785 1 U 2.430 0 a 0 0 0 0 164 119.020 8.293 7.784 1 U 2.042 0 a 0 0 0 0 165 119.051 8.563 7.781 1 U 6.309 0 a 0 0 0 0 166 119.047 4.078 7.781 1 U 9.569 0 a 0 0 0 0 167 119.078 3.771 7.781 1 U 3.432 0 a 0 0 0 0 168 119.074 1.496 7.780 1 U 33.669 0 a 0 0 0 0 169 119.052 0.891 7.781 1 U 6.300 0 a 0 0 0 0 170 118.888 3.884 8.248 1 U 2.090 0 a 0 0 0 0 171 118.872 3.642 8.245 1 U 3.449 0 a 0 0 0 0 172 118.881 2.240 8.244 1 U 3.655 0 a 0 0 0 0 173 118.897 1.251 8.247 1 U 2.768 0 a 0 0 0 0 174 118.899 1.023 8.245 1 U 11.008 0 a 0 0 0 0 175 118.640 8.695 8.018 1 U 2.886 0 a 0 0 0 0 176 118.502 3.989 8.397 1 U 3.716 0 a 0 0 0 0 177 118.470 3.625 8.395 1 U 4.680 0 a 0 0 0 0 178 118.488 2.033 8.397 1 U 3.679 0 a 0 0 0 0 179 118.502 1.841 8.397 1 U 8.659 0 a 0 0 0 0 180 118.481 1.251 8.396 1 U 3.801 0 a 0 0 0 0 181 118.513 1.023 8.395 1 U 6.676 0 a 0 0 0 0 182 118.507 0.874 8.397 1 U 19.328 0 a 0 0 0 0 183 118.541 2.247 8.392 1 U 3.003 0 a 0 0 0 0 184 118.574 3.609 8.019 1 U 2.773 0 a 0 0 0 0 185 118.564 0.884 8.020 1 U 6.662 0 a 0 0 0 0 186 118.561 8.338 8.015 1 U 3.674 0 a 0 0 0 0 187 118.467 2.209 7.969 1 U 3.436 0 a 0 0 0 0 188 118.455 1.895 7.968 1 U 43.897 0 a 0 0 0 0 189 118.449 4.164 7.967 1 U 30.621 0 a 0 0 0 0 190 118.465 3.222 7.968 1 U 6.766 0 a 0 0 0 0 191 118.423 2.782 7.967 1 U 3.026 0 a 0 0 0 0 192 118.449 1.706 7.968 1 U 25.415 0 a 0 0 0 0 193 118.329 7.927 8.065 1 U 35.324 0 a 0 0 0 0 194 118.325 4.196 8.065 1 U 40.272 0 a 0 0 0 0 195 118.354 3.213 8.068 1 U 3.960 0 a 0 0 0 0 196 118.329 2.209 8.064 1 U 21.316 0 a 0 0 0 0 197 118.316 1.916 8.065 1 U 48.138 0 a 0 0 0 0 198 118.324 1.699 8.066 1 U 10.759 0 a 0 0 0 0 199 118.324 2.788 8.062 1 U 2.502 0 a 0 0 0 0 200 118.119 1.249 8.435 1 U 3.429 0 a 0 0 0 0 201 118.078 3.636 8.432 1 U 4.811 0 a 0 0 0 0 202 118.210 0.884 8.064 1 U 5.261 0 a 0 0 0 0 203 118.154 0.893 7.846 1 U 4.699 0 a 0 0 0 0 204 118.204 8.125 7.842 1 U 4.052 0 a 0 0 0 0 205 118.213 4.559 7.843 1 U 4.332 0 a 0 0 0 0 206 118.175 4.088 7.841 1 U 3.746 0 a 0 0 0 0 207 118.188 3.713 7.841 1 U 2.730 0 a 0 0 0 0 208 118.210 3.430 7.843 1 U 5.131 0 a 0 0 0 0 209 118.197 3.170 7.842 1 U 5.015 0 a 0 0 0 0 210 118.172 1.920 7.841 1 U 3.303 0 a 0 0 0 0 211 118.189 1.739 7.842 1 U 3.992 0 a 0 0 0 0 212 118.178 0.619 7.842 1 U 3.563 0 a 0 0 0 0 213 118.014 3.993 8.442 1 U 2.891 0 a 0 0 0 0 214 118.065 2.392 8.430 1 U 3.932 0 a 0 0 0 0 215 118.035 1.922 8.433 1 U 6.620 0 a 0 0 0 0 216 118.050 1.108 8.431 1 U 9.293 0 a 0 0 0 0 217 118.051 0.917 8.433 1 U 11.609 0 a 0 0 0 0 218 118.061 1.504 7.846 1 U 2.530 0 a 0 0 0 0 219 117.762 8.574 8.331 1 U 3.257 0 a 0 0 0 0 220 117.734 1.103 8.332 1 U 3.778 0 a 0 0 0 0 221 117.729 0.859 8.333 1 U 13.095 0 a 0 0 0 0 222 117.787 3.989 8.045 1 U 2.372 0 a 0 0 0 0 223 117.796 0.611 8.044 1 U 6.425 0 a 0 0 0 0 224 117.790 3.713 8.042 1 U 4.459 0 a 0 0 0 0 225 117.815 1.738 8.041 1 U 5.403 0 a 0 0 0 0 226 117.754 1.114 8.041 1 U 4.711 0 a 0 0 0 0 227 117.799 0.899 8.041 1 U 5.525 0 a 0 0 0 0 228 117.761 0.513 8.043 1 U 4.048 0 a 0 0 0 0 229 117.766 1.489 8.036 1 U 2.585 0 a 0 0 0 0 230 117.787 3.749 7.940 1 U 4.943 0 a 0 0 0 0 231 117.772 8.841 7.939 1 U 2.567 0 a 0 0 0 0 232 117.806 7.785 7.939 1 U 3.169 0 a 0 0 0 0 233 117.819 4.066 7.941 1 U 2.235 0 a 0 0 0 0 234 117.804 1.993 7.936 1 U 4.429 0 a 0 0 0 0 235 117.797 1.498 7.938 1 U 8.198 0 a 0 0 0 0 236 117.795 1.065 7.939 1 U 5.602 0 a 0 0 0 0 237 117.803 0.884 7.939 1 U 13.040 0 a 0 0 0 0 238 117.616 4.006 8.335 1 U 1.720 0 a 0 0 0 0 239 117.695 3.614 8.332 1 U 5.197 0 a 0 0 0 0 240 117.711 2.034 8.335 1 U 4.562 0 a 0 0 0 0 241 117.723 1.835 8.331 1 U 6.141 0 a 0 0 0 0 242 117.640 1.239 8.329 1 U 3.249 0 a 0 0 0 0 243 117.703 8.453 8.040 1 U 3.519 0 a 0 0 0 0 244 117.404 3.651 8.599 1 U 3.415 0 a 0 0 0 0 245 117.436 2.021 8.598 1 U 8.080 0 a 0 0 0 0 246 117.444 1.885 8.600 1 U 6.640 0 a 0 0 0 0 247 117.425 0.903 8.599 1 U 16.376 0 a 0 0 0 0 248 117.405 8.091 8.598 1 U 2.874 0 a 0 0 0 0 249 117.423 1.449 8.596 1 U 3.247 0 a 0 0 0 0 250 117.413 1.258 8.597 1 U 3.196 0 a 0 0 0 0 251 117.366 8.274 8.600 1 U 2.562 0 a 0 0 0 0 252 117.365 4.016 8.599 1 U 3.730 0 a 0 0 0 0 253 117.368 8.060 8.448 1 U 3.027 0 a 0 0 0 0 254 117.286 3.686 8.444 1 U 2.772 0 a 0 0 0 0 255 117.259 1.973 8.441 1 U 9.630 0 a 0 0 0 0 256 117.319 1.495 8.442 1 U 8.289 0 a 0 0 0 0 257 117.307 1.267 8.444 1 U 3.414 0 a 0 0 0 0 258 117.312 0.833 8.442 1 U 11.617 0 a 0 0 0 0 259 116.912 4.312 8.444 1 U 44.004 0 a 0 0 0 0 260 116.917 3.911 8.444 1 U 28.566 0 a 0 0 0 0 261 116.911 2.277 8.444 1 U 2.340 0 a 0 0 0 0 262 116.978 2.105 8.443 1 U 4.344 0 a 0 0 0 0 263 116.757 4.491 8.307 1 U 28.401 0 a 0 0 0 0 264 116.757 4.304 8.307 1 U 116.488 0 a 0 0 0 0 265 116.754 3.872 8.307 1 U 50.659 0 a 0 0 0 0 266 116.771 2.282 8.307 1 U 5.275 0 a 0 0 0 0 267 116.743 2.070 8.307 1 U 11.875 0 a 0 0 0 0 268 116.742 1.952 8.307 1 U 9.602 0 a 0 0 0 0 269 116.742 0.941 8.307 1 U 5.491 0 a 0 0 0 0 270 115.158 3.783 8.421 1 U 2.375 0 a 0 0 0 0 271 115.164 3.648 8.421 1 U 3.116 0 a 0 0 0 0 272 115.172 3.377 8.425 1 U 1.828 0 a 0 0 0 0 273 115.150 2.065 8.424 1 U 3.516 0 a 0 0 0 0 274 115.206 1.879 8.424 1 U 3.684 0 a 0 0 0 0 275 115.167 1.649 8.423 1 U 5.588 0 a 0 0 0 0 276 115.181 0.889 8.424 1 U 3.098 0 a 0 0 0 0 277 115.210 8.760 8.419 1 U 1.687 0 a 0 0 0 0 278 115.153 4.329 8.416 1 U 1.954 0 a 0 0 0 0 279 113.184 7.924 8.078 1 U 11.062 0 a 0 0 0 0 280 113.180 4.179 8.079 1 U 12.256 0 a 0 0 0 0 281 113.189 3.966 8.078 1 U 18.917 0 a 0 0 0 0 282 113.170 1.916 8.079 1 U 9.141 0 a 0 0 0 0 283 113.183 1.632 8.078 1 U 5.824 0 a 0 0 0 0 284 113.179 0.905 8.078 1 U 9.165 0 a 0 0 0 0 285 113.182 4.569 8.075 1 U 3.015 0 a 0 0 0 0 286 112.295 8.642 6.978 1 U 2.804 0 a 0 0 0 0 287 112.227 3.027 6.974 1 U 8.685 0 a 0 0 0 0 288 112.209 6.975 7.819 1 U 60.596 0 a 0 0 0 0 289 112.208 3.024 7.818 1 U 6.429 0 a 0 0 0 0 290 112.154 2.905 7.819 1 U 8.136 0 a 0 0 0 0 291 112.213 2.905 6.974 1 U 10.889 0 a 0 0 0 0 292 107.935 0.930 8.225 1 U 6.328 0 a 0 0 0 0 293 107.878 8.370 8.704 1 U 1.923 0 a 0 0 0 0 294 107.850 8.015 8.705 1 U 1.738 0 a 0 0 0 0 295 107.862 1.480 8.702 1 U 2.679 0 a 0 0 0 0 296 107.867 0.881 8.696 1 U 2.184 0 a 0 0 0 0 297 107.866 1.079 8.696 1 U 1.747 0 a 0 0 0 0 298 107.925 4.383 8.225 1 U 97.740 0 a 0 0 0 0 299 107.920 4.068 8.224 1 U 51.296 0 a 0 0 0 0 300 107.925 3.662 8.226 1 U 25.852 0 a 0 0 0 0 301 107.920 2.019 8.226 1 U 8.372 0 a 0 0 0 0 302 107.923 1.430 8.225 1 U 24.560 0 a 0 0 0 0 303 107.545 8.328 8.597 1 U 3.013 0 a 0 0 0 0 304 107.503 3.678 8.593 1 U 6.112 0 a 0 0 0 0 305 107.502 1.864 8.594 1 U 3.455 0 a 0 0 0 0 306 107.525 1.252 8.595 1 U 3.120 0 a 0 0 0 0 307 107.508 0.860 8.593 1 U 10.048 0 a 0 0 0 0 308 107.522 2.037 8.589 1 U 4.211 0 a 0 0 0 0 309 107.495 1.029 8.590 1 U 2.540 0 a 0 0 0 0 310 107.222 7.444 10.395 1 U 10.423 0 a 0 0 0 0 311 107.210 7.062 10.396 1 U 24.370 0 a 0 0 0 0 312 107.196 1.105 10.394 1 U 2.438 0 a 0 0 0 0 313 107.214 0.980 10.393 1 U 3.484 0 a 0 0 0 0 314 107.212 0.491 10.396 1 U 8.904 0 a 0 0 0 0 315 106.841 3.741 8.800 1 U 4.109 0 a 0 0 0 0 316 106.846 0.894 8.798 1 U 4.506 0 a 0 0 0 0 317 106.826 2.199 8.796 1 U 2.070 0 a 0 0 0 0 318 106.835 1.493 8.793 1 U 1.886 0 a 0 0 0 0 319 106.832 1.054 8.794 1 U 2.771 0 a 0 0 0 0 320 106.839 4.215 7.297 1 U 3.162 0 a 0 0 0 0 321 106.848 3.142 7.294 1 U 22.208 0 a 0 0 0 0 322 106.854 1.686 7.293 1 U 6.274 0 a 0 0 0 0 323 106.860 1.494 7.294 1 U 10.132 0 a 0 0 0 0 324 106.619 4.169 7.457 1 U 2.496 0 a 0 0 0 0 325 106.602 3.219 7.456 1 U 16.330 0 a 0 0 0 0 326 106.609 1.900 7.456 1 U 7.219 0 a 0 0 0 0 327 106.601 1.702 7.455 1 U 7.381 0 a 0 0 0 0 328 105.348 4.393 8.342 1 U 33.209 0 a 0 0 0 0 329 105.352 2.128 8.342 1 U 14.446 0 a 0 0 0 0 330 105.350 0.947 8.342 1 U 22.115 0 a 0 0 0 0 331 105.332 8.194 8.341 1 U 28.990 0 a 0 0 0 0 332 105.340 4.183 8.342 1 U 88.755 0 a 0 0 0 0 333 105.342 1.430 8.342 1 U 85.800 0 a 0 0 0 0 334 104.242 4.127 7.790 1 U 32.921 0 a 0 0 0 0 335 104.242 3.238 7.790 1 U 15.384 0 a 0 0 0 0 336 104.246 2.981 7.791 1 U 12.627 0 a 0 0 0 0 337 104.243 2.184 7.790 1 U 19.173 0 a 0 0 0 0 338 104.244 2.048 7.790 1 U 16.692 0 a 0 0 0 0 339 104.238 1.892 7.790 1 U 35.368 0 a 0 0 0 0 340 104.239 1.679 7.792 1 U 7.939 0 a 0 0 0 0 341 104.261 1.480 7.791 1 U 4.665 0 a 0 0 0 0 342 103.892 3.860 8.466 1 U 4.156 0 a 0 0 0 0 343 103.932 3.660 8.467 1 U 8.409 0 a 0 0 0 0 344 103.925 1.464 8.466 1 U 5.516 0 a 0 0 0 0 345 103.911 0.869 8.467 1 U 5.875 0 a 0 0 0 0 346 121.248 4.369 8.350 1 U 65.022 0 a 0 0 0 0 347 104.230 8.239 7.791 1 U 38.793 0 a 0 0 0 0 348 120.904 7.790 8.240 1 U 33.520 0 a 0 0 0 0 349 120.904 8.002 8.240 1 U 33.023 0 a 0 0 0 0 350 118.497 0.881 7.969 1 U 12.347 0 a 0 0 0 0 351 118.497 4.584 7.968 1 U 4.399 0 a 0 0 0 0 352 117.810 7.858 8.039 1 U 3.067 0 a 0 0 0 0 353 107.152 0.606 10.395 1 U 3.131 0 a 0 0 0 0 354 122.451 2.750 8.483 1 U 2.956 0 a 0 0 0 0 355 119.357 4.773 8.652 1 U 6.150 0 a 0 0 0 0 356 122.795 3.022 8.294 1 U 1.833 0 a 0 0 0 0 357 122.795 4.776 8.293 1 U 8.334 0 a 0 0 0 0 358 118.841 3.530 8.247 1 U 4.451 0 a 0 0 0 0 359 104.230 7.301 7.795 1 U 5.365 0 a 0 0 0 0 360 117.810 1.966 8.038 1 U 3.730 0 a 0 0 0 0 361 121.248 2.061 8.349 1 U 16.228 0 a 0 0 0 0 362 121.248 3.012 7.897 1 U 17.769 0 a 0 0 0 0 363 119.701 3.090 7.895 1 U 43.899 0 a 0 0 0 0 364 119.873 2.001 7.894 1 U 14.775 0 a 0 0 0 0 365 121.076 4.585 7.925 1 U 20.400 0 a 0 0 0 0 366 121.076 4.212 7.924 1 U 16.667 0 a 0 0 0 0 367 120.904 8.238 8.001 1 U 31.019 0 a 0 0 0 0 368 121.420 1.880 8.500 1 U 2.644 0 a 0 0 0 0 369 118.154 8.462 7.849 1 U 1.871 0 a 0 0 0 0 370 119.701 8.056 7.894 1 U 32.728 0 a 0 0 0 0 371 118.154 8.037 7.842 1 U 5.205 0 a 0 0 0 0 372 117.982 8.085 8.432 1 U 1.842 0 a 0 0 0 0 373 118.497 8.244 8.397 1 U 5.168 0 a 0 0 0 0 374 103.886 8.371 8.466 1 U 6.585 0 a 0 0 0 0 375 121.592 7.919 8.855 1 U 1.194 0 a 0 0 0 0 376 119.013 7.928 7.779 1 U 5.707 0 a 0 0 0 0 377 122.623 7.781 8.554 1 U 4.917 0 a 0 0 0 0 378 122.795 8.657 8.291 1 U 2.849 0 a 0 0 0 0 379 121.420 8.327 8.139 1 U 35.439 0 a 0 0 0 0 380 120.904 0.930 8.304 1 U 4.420 0 a 0 0 0 0 381 120.904 4.666 8.240 1 U 42.870 0 a 0 0 0 0 382 120.216 4.586 7.909 1 U 11.747 0 a 0 0 0 0 383 106.808 3.615 8.799 1 U 2.863 0 a 0 0 0 0 384 107.840 3.647 8.699 1 U 3.229 0 a 0 0 0 0 385 107.840 3.812 8.701 1 U 3.824 0 a 0 0 0 0 386 107.840 3.750 8.699 1 U 6.614 0 a 0 0 0 0 387 118.497 3.815 8.019 1 U 4.888 0 a 0 0 0 0 388 118.497 3.757 8.019 1 U 5.567 0 a 0 0 0 0 389 119.873 4.298 8.339 1 U 2.149 0 a 0 0 0 0 390 119.873 3.520 8.337 1 U 3.689 0 a 0 0 0 0 391 119.873 3.744 8.338 1 U 3.402 0 a 0 0 0 0 392 119.873 3.858 8.338 1 U 3.788 0 a 0 0 0 0 393 119.873 1.052 8.340 1 U 11.922 0 a 0 0 0 0 394 118.497 4.294 8.017 1 U 3.029 0 a 0 0 0 0 395 119.185 0.965 8.083 1 U 7.737 0 a 0 0 0 0 396 119.185 1.264 8.087 1 U 2.744 0 a 0 0 0 0 397 119.185 2.052 8.083 1 U 5.191 0 a 0 0 0 0 398 119.701 4.065 8.122 1 U 5.959 0 a 0 0 0 0 399 113.169 2.789 8.074 1 U 2.222 0 a 0 0 0 0 400 113.169 3.710 8.080 1 U 2.046 0 a 0 0 0 0 401 121.076 4.210 7.926 1 U 16.667 0 a 0 0 0 0 402 120.216 4.213 7.908 1 U 19.488 0 a 0 0 0 0 403 119.701 4.210 7.894 1 U 44.802 0 a 0 0 0 0 404 118.326 4.584 8.062 1 U 4.489 0 a 0 0 0 0 405 104.230 4.659 7.791 1 U 61.414 0 a 0 0 0 0 406 121.248 4.303 8.350 1 U 34.612 0 a 0 0 0 0 407 104.230 4.220 7.792 1 U 12.242 0 a 0 0 0 0 408 121.248 3.148 7.899 1 U 21.032 0 a 0 0 0 0 409 120.904 3.090 8.001 1 U 8.092 0 a 0 0 0 0 410 115.231 1.293 8.423 1 U 2.213 0 a 0 0 0 0 411 103.886 1.043 8.465 1 U 2.655 0 a 0 0 0 0 412 117.810 3.794 7.939 1 U 5.514 0 a 0 0 0 0 413 121.592 3.801 8.849 1 U 2.107 0 a 0 0 0 0 414 107.840 4.067 8.703 1 U 1.262 0 a 0 0 0 0 415 119.701 3.811 8.371 1 U 4.525 0 a 0 0 0 0 416 120.904 3.682 8.300 1 U 4.082 0 a 0 0 0 0 417 118.497 3.676 8.395 1 U 3.707 0 a 0 0 0 0 418 117.638 3.659 8.332 1 U 6.746 0 a 0 0 0 0 419 107.496 3.981 8.592 1 U 1.392 0 a 0 0 0 0 420 107.496 3.618 8.591 1 U 6.962 0 a 0 0 0 0 421 119.873 3.625 8.515 1 U 5.777 0 a 0 0 0 0 422 119.529 3.618 8.275 1 U 3.072 0 a 0 0 0 0 423 120.560 4.282 8.774 1 U 3.365 0 a 0 0 0 0 424 115.231 4.024 8.422 1 U 0.998 0 a 0 0 0 0 425 121.420 4.031 8.500 1 U 2.172 0 a 0 0 0 0 426 121.420 4.342 8.501 1 U 1.917 0 a 0 0 0 0 427 122.795 0.969 8.291 1 U 6.813 0 a 0 0 0 0 428 119.185 0.960 8.442 1 U 8.003 0 a 0 0 0 0 429 112.137 4.781 6.975 1 U 2.348 0 a 0 0 0 0 430 112.137 4.775 7.815 1 U 2.050 0 a 0 0 0 0 431 112.137 8.650 7.824 1 U 1.775 0 a 0 0 0 0 432 115.231 1.571 8.423 1 U 4.751 0 a 0 0 0 0 433 115.231 1.104 8.426 1 U 1.770 0 a 0 0 0 0 434 115.231 0.993 8.422 1 U 3.971 0 a 0 0 0 0 435 115.231 0.953 8.422 1 U 3.971 0 a 0 0 0 0 436 118.841 8.400 8.244 1 U 4.577 0 a 0 0 0 0 437 118.497 1.124 8.020 1 U 5.316 0 a 0 0 0 0 438 119.013 3.986 7.780 1 U 5.098 0 a 0 0 0 0 439 117.466 0.850 8.599 1 U 18.647 0 a 0 0 0 0 440 117.294 0.902 8.441 1 U 13.040 0 a 0 0 0 0 441 107.840 4.172 8.224 1 U 47.090 0 a 0 0 0 0 442 121.420 2.065 8.502 1 U 2.546 0 a 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 . . 14 ppm . . . 4.706 . . 36165 1 2 . . N 15 N . folded 22 ppm . . . 114 . . 36165 1 3 . . H 1 H . . 10 ppm . . . 4.706 . . 36165 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 36165 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #CYANAFORMAT ChH 0 25.134 1.909 1.001 1 U 37.648 0 a 0 0 0 0 1 25.138 1.615 1.000 1 U 14.481 0 a 0 0 0 0 2 23.436 1.260 1.108 1 U 23.329 0 a 0 0 0 0 3 23.403 2.203 1.051 1 U 26.619 0 a 0 0 0 0 4 23.491 8.328 1.042 1 U 19.581 0 a 0 0 0 0 5 23.278 8.433 1.110 1 U 20.248 0 a 0 0 0 0 6 23.296 3.990 1.110 1 U 9.649 0 a 0 0 0 0 7 23.337 3.620 1.110 1 U 18.398 0 a 0 0 0 0 8 23.281 2.388 1.111 1 U 15.235 0 a 0 0 0 0 9 23.284 1.915 1.110 1 U 14.389 0 a 0 0 0 0 10 23.310 1.590 1.111 1 U 7.835 0 a 0 0 0 0 11 23.343 3.784 1.053 1 U 11.081 0 a 0 0 0 0 12 21.459 8.333 1.137 1 U 8.457 0 a 0 0 0 0 13 19.780 8.226 1.426 1 U 14.911 0 a 0 0 0 0 14 19.777 4.391 1.425 1 U 48.980 0 a 0 0 0 0 15 18.394 8.830 1.494 1 U 7.387 0 a 0 0 0 0 16 18.455 7.790 1.495 1 U 31.370 0 a 0 0 0 0 17 18.379 4.024 1.496 1 U 50.914 0 a 0 0 0 0 18 18.352 3.791 1.493 1 U 15.812 0 a 0 0 0 0 19 18.554 3.038 1.496 1 U 7.009 0 a 0 0 0 0 20 18.468 2.912 1.495 1 U 7.940 0 a 0 0 0 0 21 18.344 1.999 1.498 1 U 18.980 0 a 0 0 0 0 22 18.343 0.898 1.497 1 U 45.780 0 a 0 0 0 0 23 18.310 8.544 1.496 1 U 32.373 0 a 0 0 0 0 24 18.135 8.375 1.464 1 U 21.948 0 a 0 0 0 0 25 18.130 3.873 1.464 1 U 23.226 0 a 0 0 0 0 26 18.199 2.238 1.465 1 U 7.354 0 a 0 0 0 0 27 18.142 1.017 1.465 1 U 15.744 0 a 0 0 0 0 28 18.155 0.881 1.467 1 U 32.093 0 a 0 0 0 0 29 17.709 8.432 0.946 1 U 14.587 0 a 0 0 0 0 30 12.413 10.387 0.491 1 U 8.325 0 a 0 0 0 0 31 12.444 7.443 0.491 1 U 6.215 0 a 0 0 0 0 32 12.445 7.063 0.491 1 U 7.214 0 a 0 0 0 0 33 12.398 3.720 0.492 1 U 13.949 0 a 0 0 0 0 34 12.392 0.978 0.492 1 U 22.840 0 a 0 0 0 0 35 11.960 1.821 3.682 1 U 4.966 0 a 0 0 0 0 36 11.749 2.008 3.681 1 U 15.525 0 a 0 0 0 0 37 11.765 4.154 3.674 1 U 12.474 0 a 0 0 0 0 38 38.675 4.479 3.004 1 U 7.303 0 a 0 0 0 0 39 38.675 4.479 3.097 1 U 8.904 0 a 0 0 0 0 40 38.675 7.117 3.097 1 U 5.905 0 a 0 0 0 0 41 38.675 7.121 3.006 1 U 4.607 0 a 0 0 0 0 42 38.675 7.900 3.005 1 U 8.310 0 a 0 0 0 0 43 38.675 7.901 3.096 1 U 10.645 0 a 0 0 0 0 44 18.180 3.777 0.949 1 U 17.946 0 a 0 0 0 0 45 18.180 8.309 0.950 1 U 9.486 0 a 0 0 0 0 46 21.447 3.599 1.137 1 U 9.071 0 a 0 0 0 0 47 21.447 3.863 1.137 1 U 16.514 0 a 0 0 0 0 48 21.447 4.303 1.137 1 U 11.893 0 a 0 0 0 0 49 21.447 8.016 1.137 1 U 5.981 0 a 0 0 0 0 50 25.012 2.358 1.004 1 U 4.861 0 a 0 0 0 0 51 25.012 2.917 1.000 1 U 4.590 0 a 0 0 0 0 52 25.012 3.683 1.001 1 U 9.869 0 a 0 0 0 0 53 25.012 4.274 1.001 1 U 7.456 0 a 0 0 0 0 54 25.012 4.008 1.000 1 U 4.506 0 a 0 0 0 0 55 25.012 8.500 1.000 1 U 5.970 0 a 0 0 0 0 56 25.012 8.075 1.001 1 U 4.287 0 a 0 0 0 0 57 23.230 8.836 1.055 1 U 13.180 0 a 0 0 0 0 58 23.230 7.975 1.054 1 U 4.068 0 a 0 0 0 0 59 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 60 21.447 1.989 1.137 1 U 7.963 0 a 0 0 0 0 61 41.051 4.582 2.779 1 U 6.652 0 a 0 0 0 0 62 41.051 7.915 2.779 1 U 5.901 0 a 0 0 0 0 63 37.487 0.915 2.029 1 U 31.095 0 a 0 0 0 0 64 37.487 3.778 2.028 1 U 5.875 0 a 0 0 0 0 65 37.487 8.284 2.030 1 U 8.528 0 a 0 0 0 0 66 37.487 8.496 2.028 1 U 4.870 0 a 0 0 0 0 67 36.002 4.203 2.238 1 U 8.428 0 a 0 0 0 0 68 36.002 4.196 2.188 1 U 7.795 0 a 0 0 0 0 69 36.002 7.907 2.235 1 U 4.408 0 a 0 0 0 0 70 36.002 7.887 2.188 1 U 4.113 0 a 0 0 0 0 71 36.002 8.060 2.236 1 U 4.949 0 a 0 0 0 0 72 36.002 8.054 2.191 1 U 4.538 0 a 0 0 0 0 73 32.734 4.185 2.126 1 U 11.948 0 a 0 0 0 0 74 32.734 8.143 2.126 1 U 11.717 0 a 0 0 0 0 75 32.734 8.333 2.127 1 U 5.417 0 a 0 0 0 0 76 32.437 3.675 2.281 1 U 6.352 0 a 0 0 0 0 77 32.437 4.457 2.278 1 U 8.781 0 a 0 0 0 0 78 32.437 3.670 1.814 1 U 5.532 0 a 0 0 0 0 79 32.437 4.458 1.813 1 U 6.312 0 a 0 0 0 0 80 32.437 2.026 2.277 1 U 10.004 0 a 0 0 0 0 81 32.437 2.014 1.815 1 U 8.802 0 a 0 0 0 0 82 30.952 3.142 1.754 1 U 8.393 0 a 0 0 0 0 83 30.952 3.140 1.663 1 U 11.756 0 a 0 0 0 0 84 30.952 4.211 1.754 1 U 10.664 0 a 0 0 0 0 85 30.952 4.211 1.663 1 U 17.210 0 a 0 0 0 0 86 30.655 3.214 1.914 1 U 8.885 0 a 0 0 0 0 87 30.655 4.155 1.914 1 U 10.104 0 a 0 0 0 0 88 30.655 7.971 1.915 1 U 6.608 0 a 0 0 0 0 89 30.655 7.905 1.755 1 U 5.735 0 a 0 0 0 0 90 30.655 4.386 1.779 1 U 4.127 0 a 0 0 0 0 91 29.764 4.204 2.014 1 U 8.868 0 a 0 0 0 0 92 29.764 7.910 2.012 1 U 3.634 0 a 0 0 0 0 93 29.764 8.072 2.013 1 U 5.199 0 a 0 0 0 0 94 27.388 3.675 2.022 1 U 21.007 0 a 0 0 0 0 95 27.388 4.067 2.021 1 U 6.600 0 a 0 0 0 0 96 27.388 4.143 2.022 1 U 5.868 0 a 0 0 0 0 97 27.388 4.448 2.023 1 U 5.362 0 a 0 0 0 0 98 27.091 4.213 1.747 1 U 8.262 0 a 0 0 0 0 99 27.091 4.215 1.501 1 U 17.133 0 a 0 0 0 0 100 27.091 7.916 1.503 1 U 9.918 0 a 0 0 0 0 101 27.091 7.923 1.747 1 U 8.953 0 a 0 0 0 0 102 27.091 8.104 1.916 1 U 5.745 0 a 0 0 0 0 103 17.289 1.732 0.622 1 U 16.211 0 a 0 0 0 0 104 17.289 3.713 0.622 1 U 10.731 0 a 0 0 0 0 105 17.289 7.858 0.622 1 U 4.555 0 a 0 0 0 0 106 17.289 8.053 0.622 1 U 7.770 0 a 0 0 0 0 107 17.289 8.456 0.622 1 U 3.187 0 a 0 0 0 0 108 12.537 8.050 0.491 1 U 8.419 0 a 0 0 0 0 109 12.537 8.445 0.491 1 U 4.398 0 a 0 0 0 0 110 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 111 12.537 1.281 0.487 1 U 9.420 0 a 0 0 0 0 112 39.566 4.665 2.979 1 U 6.863 0 a 0 0 0 0 113 39.566 7.308 2.982 1 U 5.191 0 a 0 0 0 0 114 39.566 8.238 2.981 1 U 6.396 0 a 0 0 0 0 115 18.477 1.913 4.214 1 U 21.206 0 a 0 0 0 0 116 18.477 7.985 4.217 1 U 37.413 0 a 0 0 0 0 117 18.774 8.315 4.303 1 U 32.351 0 a 0 0 0 0 118 14.616 1.428 4.392 1 U 45.344 0 a 0 0 0 0 119 14.616 8.224 4.392 1 U 39.673 0 a 0 0 0 0 120 12.834 3.647 0.785 1 U 20.396 0 a 0 0 0 0 121 12.834 1.835 0.784 1 U 28.256 0 a 0 0 0 0 122 12.834 8.310 0.785 1 U 12.490 0 a 0 0 0 0 123 13.131 1.996 0.795 1 U 32.113 0 a 0 0 0 0 124 14.319 1.241 0.800 1 U 20.646 0 a 0 0 0 0 125 14.319 2.027 0.802 1 U 19.570 0 a 0 0 0 0 126 14.319 3.638 0.799 1 U 10.977 0 a 0 0 0 0 127 14.319 8.293 0.796 1 U 8.190 0 a 0 0 0 0 128 14.319 8.520 0.807 1 U 6.665 0 a 0 0 0 0 129 17.586 2.007 0.949 1 U 35.574 0 a 0 0 0 0 130 17.586 8.794 0.948 1 U 6.491 0 a 0 0 0 0 131 17.586 1.271 0.947 1 U 27.602 0 a 0 0 0 0 132 32.734 0.950 2.126 1 U 38.514 0 a 0 0 0 0 133 18.774 2.253 4.304 1 U 13.163 0 a 0 0 0 0 134 18.774 8.462 4.308 1 U 10.986 0 a 0 0 0 0 135 30.358 4.308 2.071 1 U 5.598 0 a 0 0 0 0 136 30.358 4.302 1.945 1 U 6.413 0 a 0 0 0 0 137 30.358 8.334 2.070 1 U 3.728 0 a 0 0 0 0 138 30.358 8.338 1.946 1 U 4.323 0 a 0 0 0 0 139 20.556 4.348 0.941 1 U 7.548 0 a 0 0 0 0 140 20.556 8.150 0.944 1 U 12.218 0 a 0 0 0 0 141 19.665 8.335 1.425 1 U 32.403 0 a 0 0 0 0 142 25.012 1.820 4.463 1 U 11.862 0 a 0 0 0 0 143 25.012 2.278 4.463 1 U 14.550 0 a 0 0 0 0 144 32.437 1.812 2.278 1 U 13.868 0 a 0 0 0 0 145 18.477 4.445 1.494 1 U 7.392 0 a 0 0 0 0 146 25.606 0.923 3.805 1 U 9.632 0 a 0 0 0 0 147 25.606 1.330 3.805 1 U 3.413 0 a 0 0 0 0 148 25.606 2.012 3.805 1 U 3.987 0 a 0 0 0 0 149 42.239 0.865 1.837 1 U 9.962 0 a 0 0 0 0 150 42.239 4.222 1.837 1 U 3.110 0 a 0 0 0 0 151 42.239 7.934 1.835 1 U 2.744 0 a 0 0 0 0 152 41.645 3.984 1.878 1 U 3.360 0 a 0 0 0 0 153 41.645 3.636 1.877 1 U 2.611 0 a 0 0 0 0 154 41.645 8.435 1.877 1 U 3.232 0 a 0 0 0 0 155 41.942 7.943 1.638 1 U 3.861 0 a 0 0 0 0 156 37.190 3.721 1.757 1 U 2.824 0 a 0 0 0 0 157 37.190 0.982 1.752 1 U 3.005 0 a 0 0 0 0 158 37.190 0.615 1.752 1 U 5.070 0 a 0 0 0 0 159 37.190 0.508 1.752 1 U 4.784 0 a 0 0 0 0 160 32.437 8.618 1.818 1 U 2.329 0 a 0 0 0 0 161 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 162 12.537 7.857 0.491 1 U 3.718 0 a 0 0 0 0 163 17.289 7.052 0.622 1 U 3.063 0 a 0 0 0 0 164 41.348 8.472 2.628 1 U 1.975 0 a 0 0 0 0 165 41.348 8.474 2.743 1 U 1.854 0 a 0 0 0 0 166 18.477 0.854 4.228 1 U 22.477 0 a 0 0 0 0 167 18.477 1.490 4.215 1 U 34.468 0 a 0 0 0 0 168 18.477 1.684 4.216 1 U 63.112 0 a 0 0 0 0 169 18.477 8.243 4.213 1 U 23.247 0 a 0 0 0 0 170 18.774 2.202 4.210 1 U 16.454 0 a 0 0 0 0 171 19.962 7.946 4.131 1 U 14.993 0 a 0 0 0 0 172 19.962 1.897 4.128 1 U 33.538 0 a 0 0 0 0 173 19.962 1.699 4.131 1 U 14.226 0 a 0 0 0 0 174 19.962 2.182 4.124 1 U 12.729 0 a 0 0 0 0 175 20.853 3.915 4.413 1 U 26.579 0 a 0 0 0 0 176 20.853 8.248 4.413 1 U 16.672 0 a 0 0 0 0 177 20.853 8.406 4.412 1 U 7.734 0 a 0 0 0 0 178 20.259 3.879 4.491 1 U 35.948 0 a 0 0 0 0 179 20.259 8.146 4.492 1 U 46.315 0 a 0 0 0 0 180 25.903 8.300 3.867 1 U 6.828 0 a 0 0 0 0 181 25.903 4.472 3.865 1 U 16.747 0 a 0 0 0 0 182 18.180 1.913 4.382 1 U 16.402 0 a 0 0 0 0 183 18.180 8.339 4.381 1 U 20.256 0 a 0 0 0 0 184 20.556 3.063 4.476 1 U 28.055 0 a 0 0 0 0 185 20.556 7.905 4.477 1 U 32.477 0 a 0 0 0 0 186 20.556 7.133 4.476 1 U 15.302 0 a 0 0 0 0 187 24.121 0.944 4.187 1 U 29.268 0 a 0 0 0 0 188 24.121 2.137 4.186 1 U 14.867 0 a 0 0 0 0 189 24.121 8.145 4.185 1 U 8.001 0 a 0 0 0 0 190 24.121 8.338 4.186 1 U 37.458 0 a 0 0 0 0 191 44.913 3.650 4.069 1 U 7.345 0 a 0 0 0 0 192 44.913 3.650 4.175 1 U 8.595 0 a 0 0 0 0 193 44.913 8.244 4.070 1 U 5.957 0 a 0 0 0 0 194 44.913 8.247 4.174 1 U 6.441 0 a 0 0 0 0 195 28.576 8.272 1.349 1 U 2.958 0 a 0 0 0 0 196 28.576 8.579 1.351 1 U 2.953 0 a 0 0 0 0 197 28.576 3.778 1.345 1 U 5.586 0 a 0 0 0 0 198 28.576 2.033 1.347 1 U 7.196 0 a 0 0 0 0 199 28.576 3.806 1.621 1 U 5.051 0 a 0 0 0 0 200 28.576 8.288 1.621 1 U 3.519 0 a 0 0 0 0 201 28.576 8.570 1.628 1 U 3.190 0 a 0 0 0 0 202 17.883 1.494 3.973 1 U 13.365 0 a 0 0 0 0 203 16.992 1.508 4.075 1 U 12.727 0 a 0 0 0 0 204 16.992 7.778 4.071 1 U 4.015 0 a 0 0 0 0 205 41.942 1.631 2.848 1 U 7.209 0 a 0 0 0 0 206 41.942 1.630 2.939 1 U 7.559 0 a 0 0 0 0 207 17.586 7.918 4.591 1 U 9.601 0 a 0 0 0 0 208 17.586 2.768 4.593 1 U 16.823 0 a 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 . . 14 ppm . . . 4.706 . . 36165 2 2 . . C 13 C . folded 38 ppm . . . 25 . . 36165 2 3 . . H 1 H . . 12 ppm . . . 4.706 . . 36165 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 36165 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #CYANAFORMAT ChH 0 133.077 7.898 7.116 1 U 6.025 0 a 0 0 0 0 1 133.060 6.796 7.116 1 U 33.559 0 a 0 0 0 0 2 133.063 4.473 7.116 1 U 6.913 0 a 0 0 0 0 3 133.065 4.215 7.116 1 U 4.202 0 a 0 0 0 0 4 133.063 3.005 7.118 1 U 9.620 0 a 0 0 0 0 5 131.713 8.235 7.303 1 U 0.679 0 a 0 0 0 0 6 131.895 4.653 7.302 1 U 1.599 0 a 0 0 0 0 7 131.846 3.236 7.302 1 U 2.111 0 a 0 0 0 0 8 131.875 2.978 7.302 1 U 2.300 0 a 0 0 0 0 9 125.536 3.667 7.059 1 U 0.939 0 a 0 0 0 0 10 125.807 8.777 7.056 1 U 0.507 0 a 0 0 0 0 11 125.532 4.022 7.053 1 U 0.406 0 a 0 0 0 0 12 125.696 3.368 7.055 1 U 0.522 0 a 0 0 0 0 13 125.557 8.456 7.053 1 U 0.744 0 a 0 0 0 0 14 125.641 4.332 7.053 1 U 1.000 0 a 0 0 0 0 15 123.831 7.452 7.079 1 U 3.921 0 a 0 0 0 0 16 123.845 6.890 7.079 1 U 4.648 0 a 0 0 0 0 17 120.740 7.079 7.484 1 U 0.556 0 a 0 0 0 0 18 120.729 6.883 7.485 1 U 0.806 0 a 0 0 0 0 19 120.465 7.839 7.227 1 U 0.482 0 a 0 0 0 0 20 120.445 4.064 7.225 1 U 0.471 0 a 0 0 0 0 21 120.475 3.433 7.226 1 U 0.543 0 a 0 0 0 0 22 120.399 3.180 7.225 1 U 0.599 0 a 0 0 0 0 23 120.465 1.892 7.225 1 U 0.547 0 a 0 0 0 0 24 120.463 1.637 7.227 1 U 0.920 0 a 0 0 0 0 25 120.445 0.899 7.226 1 U 1.492 0 a 0 0 0 0 26 118.240 7.116 6.794 1 U 36.307 0 a 0 0 0 0 27 118.219 4.472 6.796 1 U 1.446 0 a 0 0 0 0 28 118.234 4.224 6.795 1 U 2.131 0 a 0 0 0 0 29 118.225 3.094 6.795 1 U 2.347 0 a 0 0 0 0 30 118.185 3.003 6.795 1 U 1.802 0 a 0 0 0 0 31 118.241 7.901 6.793 1 U 1.325 0 a 0 0 0 0 32 114.591 6.885 7.447 1 U 0.710 0 a 0 0 0 0 33 114.690 7.076 7.443 1 U 2.112 0 a 0 0 0 0 34 125.671 7.463 7.059 1 U 0.740 0 a 0 0 0 0 35 131.795 2.981 7.330 1 U 1.285 0 a 0 0 0 0 36 131.795 3.235 7.330 1 U 1.212 0 a 0 0 0 0 37 131.795 8.244 7.331 1 U 0.404 0 a 0 0 0 0 38 133.107 3.093 7.116 1 U 11.007 0 a 0 0 0 0 39 120.422 7.078 6.888 1 U 1.363 0 a 0 0 0 0 40 120.422 7.474 6.888 1 U 0.982 0 a 0 0 0 0 41 125.671 0.490 7.055 1 U 1.699 0 a 0 0 0 0 42 125.671 0.620 7.055 1 U 0.928 0 a 0 0 0 0 43 131.795 4.657 7.331 1 U 0.975 0 a 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 . . 12 ppm . . . 4.705 . . 36165 3 2 . . C 13 C . . 28 ppm . . . 123 . . 36165 3 3 . . H 1 H . . 10 ppm . . . 4.705 . . 36165 3 stop_ save_