data_34582 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34582 _Entry.Title ; Solution structure of A. thaliana core TatA in DHPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-11 _Entry.Accession_date 2020-12-11 _Entry.Last_release_date 2021-01-06 _Entry.Original_release_date 2021-01-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Pettersson P. . . . 34582 2 W. Ye W. . . . 34582 3 M. Jakob M. . . . 34582 4 F. Tannert F. . . . 34582 5 R. Klosgen R. B. . . 34582 6 L. Maler L. . . . 34582 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34582 'amphiphilic helix' . 34582 'bitopic membrane protein' . 34582 micelles . 34582 'twin-arginine translocase' . 34582 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34582 spectral_peak_list 2 34582 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 226 34582 '15N chemical shifts' 51 34582 '1H chemical shifts' 312 34582 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 . . 2021-01-25 . original BMRB . 34582 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7B7O 'BMRB Entry Tracking System' 34582 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34582 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 29654717 _Citation.DOI 10.1111/febs.14452 _Citation.Full_citation . _Citation.Title ; Structure and dynamics of plant TatA in micelles and lipid bilayers studied by solution NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 285 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1886 _Citation.Page_last 1906 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Pettersson P. . . . 34582 1 2 W. Ye W. . . . 34582 1 3 M. Jakob M. . . . 34582 1 4 F. Tannert F. . . . 34582 1 5 R. Klosgen R. B. . . 34582 1 6 L. Maler L. . . . 34582 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34582 _Assembly.ID 1 _Assembly.Name 'Sec-independent protein translocase protein TATA, chloroplastic' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34582 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34582 _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 ; ALFGLGVPELAVIAGVAALL FGPKKLPEIGKSIGKTVKSF QQAAKEFESELKT ; _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 53 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5535.536 _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 'Protein THYLAKOID ASSEMBLY 4' common 34582 1 'Protein TWIN-ARGININE TRANSLOCATION A' common 34582 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 . ALA . 34582 1 2 . LEU . 34582 1 3 . PHE . 34582 1 4 . GLY . 34582 1 5 . LEU . 34582 1 6 . GLY . 34582 1 7 . VAL . 34582 1 8 . PRO . 34582 1 9 . GLU . 34582 1 10 . LEU . 34582 1 11 . ALA . 34582 1 12 . VAL . 34582 1 13 . ILE . 34582 1 14 . ALA . 34582 1 15 . GLY . 34582 1 16 . VAL . 34582 1 17 . ALA . 34582 1 18 . ALA . 34582 1 19 . LEU . 34582 1 20 . LEU . 34582 1 21 . PHE . 34582 1 22 . GLY . 34582 1 23 . PRO . 34582 1 24 . LYS . 34582 1 25 . LYS . 34582 1 26 . LEU . 34582 1 27 . PRO . 34582 1 28 . GLU . 34582 1 29 . ILE . 34582 1 30 . GLY . 34582 1 31 . LYS . 34582 1 32 . SER . 34582 1 33 . ILE . 34582 1 34 . GLY . 34582 1 35 . LYS . 34582 1 36 . THR . 34582 1 37 . VAL . 34582 1 38 . LYS . 34582 1 39 . SER . 34582 1 40 . PHE . 34582 1 41 . GLN . 34582 1 42 . GLN . 34582 1 43 . ALA . 34582 1 44 . ALA . 34582 1 45 . LYS . 34582 1 46 . GLU . 34582 1 47 . PHE . 34582 1 48 . GLU . 34582 1 49 . SER . 34582 1 50 . GLU . 34582 1 51 . LEU . 34582 1 52 . LYS . 34582 1 53 . THR . 34582 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 . ALA 1 1 34582 1 . LEU 2 2 34582 1 . PHE 3 3 34582 1 . GLY 4 4 34582 1 . LEU 5 5 34582 1 . GLY 6 6 34582 1 . VAL 7 7 34582 1 . PRO 8 8 34582 1 . GLU 9 9 34582 1 . LEU 10 10 34582 1 . ALA 11 11 34582 1 . VAL 12 12 34582 1 . ILE 13 13 34582 1 . ALA 14 14 34582 1 . GLY 15 15 34582 1 . VAL 16 16 34582 1 . ALA 17 17 34582 1 . ALA 18 18 34582 1 . LEU 19 19 34582 1 . LEU 20 20 34582 1 . PHE 21 21 34582 1 . GLY 22 22 34582 1 . PRO 23 23 34582 1 . LYS 24 24 34582 1 . LYS 25 25 34582 1 . LEU 26 26 34582 1 . PRO 27 27 34582 1 . GLU 28 28 34582 1 . ILE 29 29 34582 1 . GLY 30 30 34582 1 . LYS 31 31 34582 1 . SER 32 32 34582 1 . ILE 33 33 34582 1 . GLY 34 34 34582 1 . LYS 35 35 34582 1 . THR 36 36 34582 1 . VAL 37 37 34582 1 . LYS 38 38 34582 1 . SER 39 39 34582 1 . PHE 40 40 34582 1 . GLN 41 41 34582 1 . GLN 42 42 34582 1 . ALA 43 43 34582 1 . ALA 44 44 34582 1 . LYS 45 45 34582 1 . GLU 46 46 34582 1 . PHE 47 47 34582 1 . GLU 48 48 34582 1 . SER 49 49 34582 1 . GLU 50 50 34582 1 . LEU 51 51 34582 1 . LYS 52 52 34582 1 . THR 53 53 34582 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 34582 _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 . 3702 organism . 'Arabidopsis thaliana' 'Mouse-ear cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . 'TATA, THA4, At5g28750, T32B20.e' . 34582 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 34582 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34582 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34582 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '200 uM [U-13C; U-15N] core AthTatA, 120 mM NA DHPC-d22, 20 mM NA sodium phosphate, 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 'core AthTatA' '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 34582 1 2 DHPC-d22 'natural abundance' . . . . . . 120 . . mM . . . . 34582 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34582 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34582 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '200 uM [U-15N] core AthTatA, 120 mM NA DHPC-d22, 20 mM NA sodium phosphate, 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 'core AthTatA' [U-15N] . . 1 $entity_1 . . 200 . . uM . . . . 34582 2 2 DHPC-d22 'natural abundance' . . . . . . 120 . . mM . . . . 34582 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34582 2 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 34582 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 34582 1 pH 6.5 . pH 34582 1 pressure 1 . atm 34582 1 temperature 310 . K 34582 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34582 _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.' . . 34582 1 'Guntert, Mumenthaler and Wuthrich' . . 34582 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34582 1 'structure calculation' . 34582 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34582 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34582 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34582 2 'peak picking' . 34582 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34582 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34582 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34582 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34582 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 34582 1 2 NMR_spectrometer_2 Bruker AVANCE . 500 . . . 34582 1 3 NMR_spectrometer_3 Bruker AVANCE . 600 . . . 34582 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 34582 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 3 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 9 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 10 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 1 12 '3D HNHA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34582 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34582 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34582 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 34582 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 34582 1 H 1 DSS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 34582 1 N 15 DSS 'methyl carbons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 34582 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 34582 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34582 1 2 '2D 1H-13C HSQC' . . . 34582 1 3 '3D CBCANH' . . . 34582 1 4 '3D CBCA(CO)NH' . . . 34582 1 5 '3D HNCO' . . . 34582 1 6 '3D HNCACO' . . . 34582 1 7 '3D 1H-15N NOESY' . . . 34582 1 8 '3D 1H-15N TOCSY' . . . 34582 1 9 '3D H(CCO)NH' . . . 34582 1 10 '3D C(CO)NH' . . . 34582 1 11 '3D HCCH-TOCSY' . . . 34582 1 12 '3D HNHA' . . . 34582 1 13 '3D 1H-15N TOCSY' . . . 34582 1 14 '3D 1H-13C NOESY' . . . 34582 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 4.102 0.003 . . . . . . A 1 ALA HA . 34582 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.479 0.003 . . . . . . A 1 ALA HB1 . 34582 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.479 0.003 . . . . . . A 1 ALA HB2 . 34582 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.479 0.003 . . . . . . A 1 ALA HB3 . 34582 1 5 . 1 . 1 1 1 ALA CA C 13 51.761 0.099 . . . . . . A 1 ALA CA . 34582 1 6 . 1 . 1 1 1 ALA CB C 13 19.495 0.077 . . . . . . A 1 ALA CB . 34582 1 7 . 1 . 1 2 2 LEU H H 1 8.543 0.003 . . . . . . A 2 LEU H . 34582 1 8 . 1 . 1 2 2 LEU HA H 1 4.239 0.007 . . . . . . A 2 LEU HA . 34582 1 9 . 1 . 1 2 2 LEU HB2 H 1 1.468 0.018 . . . . . . A 2 LEU HB2 . 34582 1 10 . 1 . 1 2 2 LEU HB3 H 1 1.491 0.014 . . . . . . A 2 LEU HB3 . 34582 1 11 . 1 . 1 2 2 LEU HG H 1 1.416 0.004 . . . . . . A 2 LEU HG . 34582 1 12 . 1 . 1 2 2 LEU HD11 H 1 0.818 0.015 . . . . . . A 2 LEU HD11 . 34582 1 13 . 1 . 1 2 2 LEU HD12 H 1 0.818 0.015 . . . . . . A 2 LEU HD12 . 34582 1 14 . 1 . 1 2 2 LEU HD13 H 1 0.818 0.015 . . . . . . A 2 LEU HD13 . 34582 1 15 . 1 . 1 2 2 LEU C C 13 176.06 0.0 . . . . . . A 2 LEU C . 34582 1 16 . 1 . 1 2 2 LEU CA C 13 55.459 0.098 . . . . . . A 2 LEU CA . 34582 1 17 . 1 . 1 2 2 LEU CB C 13 42.632 0.11 . . . . . . A 2 LEU CB . 34582 1 18 . 1 . 1 2 2 LEU CG C 13 26.793 0.1 . . . . . . A 2 LEU CG . 34582 1 19 . 1 . 1 2 2 LEU CD1 C 13 24.438 0.07 . . . . . . A 2 LEU CD1 . 34582 1 20 . 1 . 1 2 2 LEU N N 15 121.659 0.07 . . . . . . A 2 LEU N . 34582 1 21 . 1 . 1 3 3 PHE H H 1 8.374 0.004 . . . . . . A 3 PHE H . 34582 1 22 . 1 . 1 3 3 PHE HA H 1 4.499 0.003 . . . . . . A 3 PHE HA . 34582 1 23 . 1 . 1 3 3 PHE HB2 H 1 3.126 0.005 . . . . . . A 3 PHE HB2 . 34582 1 24 . 1 . 1 3 3 PHE HB3 H 1 3.299 0.007 . . . . . . A 3 PHE HB3 . 34582 1 25 . 1 . 1 3 3 PHE HD1 H 1 7.24 0.01 . . . . . . A 3 PHE HD1 . 34582 1 26 . 1 . 1 3 3 PHE HD2 H 1 7.24 0.01 . . . . . . A 3 PHE HD2 . 34582 1 27 . 1 . 1 3 3 PHE C C 13 175.455 0.009 . . . . . . A 3 PHE C . 34582 1 28 . 1 . 1 3 3 PHE CA C 13 57.916 0.062 . . . . . . A 3 PHE CA . 34582 1 29 . 1 . 1 3 3 PHE CB C 13 38.736 0.061 . . . . . . A 3 PHE CB . 34582 1 30 . 1 . 1 3 3 PHE N N 15 118.486 0.008 . . . . . . A 3 PHE N . 34582 1 31 . 1 . 1 4 4 GLY H H 1 8.272 0.005 . . . . . . A 4 GLY H . 34582 1 32 . 1 . 1 4 4 GLY HA2 H 1 3.827 0.009 . . . . . . A 4 GLY HA2 . 34582 1 33 . 1 . 1 4 4 GLY HA3 H 1 3.98 0.005 . . . . . . A 4 GLY HA3 . 34582 1 34 . 1 . 1 4 4 GLY C C 13 173.929 0.015 . . . . . . A 4 GLY C . 34582 1 35 . 1 . 1 4 4 GLY CA C 13 45.629 0.067 . . . . . . A 4 GLY CA . 34582 1 36 . 1 . 1 4 4 GLY N N 15 107.196 0.031 . . . . . . A 4 GLY N . 34582 1 37 . 1 . 1 5 5 LEU H H 1 7.815 0.006 . . . . . . A 5 LEU H . 34582 1 38 . 1 . 1 5 5 LEU HA H 1 4.391 0.004 . . . . . . A 5 LEU HA . 34582 1 39 . 1 . 1 5 5 LEU HB2 H 1 1.553 0.007 . . . . . . A 5 LEU HB2 . 34582 1 40 . 1 . 1 5 5 LEU HB3 H 1 1.808 0.02 . . . . . . A 5 LEU HB3 . 34582 1 41 . 1 . 1 5 5 LEU HG H 1 1.772 0.002 . . . . . . A 5 LEU HG . 34582 1 42 . 1 . 1 5 5 LEU HD11 H 1 0.889 0.011 . . . . . . A 5 LEU HD11 . 34582 1 43 . 1 . 1 5 5 LEU HD12 H 1 0.889 0.011 . . . . . . A 5 LEU HD12 . 34582 1 44 . 1 . 1 5 5 LEU HD13 H 1 0.889 0.011 . . . . . . A 5 LEU HD13 . 34582 1 45 . 1 . 1 5 5 LEU C C 13 176.398 0.017 . . . . . . A 5 LEU C . 34582 1 46 . 1 . 1 5 5 LEU CA C 13 54.657 0.08 . . . . . . A 5 LEU CA . 34582 1 47 . 1 . 1 5 5 LEU CB C 13 43.145 0.073 . . . . . . A 5 LEU CB . 34582 1 48 . 1 . 1 5 5 LEU CG C 13 26.827 0.035 . . . . . . A 5 LEU CG . 34582 1 49 . 1 . 1 5 5 LEU CD1 C 13 25.57 0.074 . . . . . . A 5 LEU CD1 . 34582 1 50 . 1 . 1 5 5 LEU CD2 C 13 23.649 0.08 . . . . . . A 5 LEU CD2 . 34582 1 51 . 1 . 1 5 5 LEU N N 15 120.624 0.035 . . . . . . A 5 LEU N . 34582 1 52 . 1 . 1 6 6 GLY H H 1 8.336 0.006 . . . . . . A 6 GLY H . 34582 1 53 . 1 . 1 6 6 GLY HA2 H 1 3.983 0.005 . . . . . . A 6 GLY HA2 . 34582 1 54 . 1 . 1 6 6 GLY HA3 H 1 4.303 0.003 . . . . . . A 6 GLY HA3 . 34582 1 55 . 1 . 1 6 6 GLY C C 13 173.518 0.02 . . . . . . A 6 GLY C . 34582 1 56 . 1 . 1 6 6 GLY CA C 13 44.319 0.032 . . . . . . A 6 GLY CA . 34582 1 57 . 1 . 1 6 6 GLY N N 15 109.36 0.03 . . . . . . A 6 GLY N . 34582 1 58 . 1 . 1 7 7 VAL H H 1 8.572 0.007 . . . . . . A 7 VAL H . 34582 1 59 . 1 . 1 7 7 VAL HA H 1 3.881 0.014 . . . . . . A 7 VAL HA . 34582 1 60 . 1 . 1 7 7 VAL HB H 1 2.241 0.008 . . . . . . A 7 VAL HB . 34582 1 61 . 1 . 1 7 7 VAL HG11 H 1 0.958 0.008 . . . . . . A 7 VAL HG11 . 34582 1 62 . 1 . 1 7 7 VAL HG12 H 1 0.958 0.008 . . . . . . A 7 VAL HG12 . 34582 1 63 . 1 . 1 7 7 VAL HG13 H 1 0.958 0.008 . . . . . . A 7 VAL HG13 . 34582 1 64 . 1 . 1 7 7 VAL HG21 H 1 1.09 0.004 . . . . . . A 7 VAL HG21 . 34582 1 65 . 1 . 1 7 7 VAL HG22 H 1 1.09 0.004 . . . . . . A 7 VAL HG22 . 34582 1 66 . 1 . 1 7 7 VAL HG23 H 1 1.09 0.004 . . . . . . A 7 VAL HG23 . 34582 1 67 . 1 . 1 7 7 VAL C C 13 174.483 0.0 . . . . . . A 7 VAL C . 34582 1 68 . 1 . 1 7 7 VAL CA C 13 66.869 0.102 . . . . . . A 7 VAL CA . 34582 1 69 . 1 . 1 7 7 VAL CB C 13 30.137 0.093 . . . . . . A 7 VAL CB . 34582 1 70 . 1 . 1 7 7 VAL CG1 C 13 21.536 0.081 . . . . . . A 7 VAL CG1 . 34582 1 71 . 1 . 1 7 7 VAL CG2 C 13 23.22 0.205 . . . . . . A 7 VAL CG2 . 34582 1 72 . 1 . 1 7 7 VAL N N 15 118.982 0.009 . . . . . . A 7 VAL N . 34582 1 73 . 1 . 1 8 8 PRO HA H 1 4.202 0.004 . . . . . . A 8 PRO HA . 34582 1 74 . 1 . 1 8 8 PRO HB2 H 1 2.26 0.013 . . . . . . A 8 PRO HB2 . 34582 1 75 . 1 . 1 8 8 PRO HG2 H 1 1.881 0.0 . . . . . . A 8 PRO HG2 . 34582 1 76 . 1 . 1 8 8 PRO HG3 H 1 2.245 0.004 . . . . . . A 8 PRO HG3 . 34582 1 77 . 1 . 1 8 8 PRO HD2 H 1 3.826 0.004 . . . . . . A 8 PRO HD2 . 34582 1 78 . 1 . 1 8 8 PRO C C 13 178.074 0.0 . . . . . . A 8 PRO C . 34582 1 79 . 1 . 1 8 8 PRO CA C 13 66.137 0.106 . . . . . . A 8 PRO CA . 34582 1 80 . 1 . 1 8 8 PRO CB C 13 31.125 0.147 . . . . . . A 8 PRO CB . 34582 1 81 . 1 . 1 8 8 PRO CG C 13 28.605 0.115 . . . . . . A 8 PRO CG . 34582 1 82 . 1 . 1 8 8 PRO CD C 13 49.978 0.062 . . . . . . A 8 PRO CD . 34582 1 83 . 1 . 1 9 9 GLU H H 1 8.427 0.024 . . . . . . A 9 GLU H . 34582 1 84 . 1 . 1 9 9 GLU HA H 1 3.89 0.004 . . . . . . A 9 GLU HA . 34582 1 85 . 1 . 1 9 9 GLU HB2 H 1 1.862 0.005 . . . . . . A 9 GLU HB2 . 34582 1 86 . 1 . 1 9 9 GLU HB3 H 1 2.32 0.017 . . . . . . A 9 GLU HB3 . 34582 1 87 . 1 . 1 9 9 GLU HG2 H 1 2.217 0.011 . . . . . . A 9 GLU HG2 . 34582 1 88 . 1 . 1 9 9 GLU HG3 H 1 2.574 0.005 . . . . . . A 9 GLU HG3 . 34582 1 89 . 1 . 1 9 9 GLU C C 13 178.623 0.004 . . . . . . A 9 GLU C . 34582 1 90 . 1 . 1 9 9 GLU CA C 13 61.193 0.094 . . . . . . A 9 GLU CA . 34582 1 91 . 1 . 1 9 9 GLU CB C 13 29.309 0.108 . . . . . . A 9 GLU CB . 34582 1 92 . 1 . 1 9 9 GLU CG C 13 37.535 0.104 . . . . . . A 9 GLU CG . 34582 1 93 . 1 . 1 9 9 GLU N N 15 116.151 0.039 . . . . . . A 9 GLU N . 34582 1 94 . 1 . 1 10 10 LEU H H 1 8.35 0.006 . . . . . . A 10 LEU H . 34582 1 95 . 1 . 1 10 10 LEU HA H 1 3.991 0.004 . . . . . . A 10 LEU HA . 34582 1 96 . 1 . 1 10 10 LEU HB2 H 1 1.537 0.005 . . . . . . A 10 LEU HB2 . 34582 1 97 . 1 . 1 10 10 LEU HB3 H 1 1.867 0.004 . . . . . . A 10 LEU HB3 . 34582 1 98 . 1 . 1 10 10 LEU HG H 1 1.772 0.001 . . . . . . A 10 LEU HG . 34582 1 99 . 1 . 1 10 10 LEU HD11 H 1 0.873 0.009 . . . . . . A 10 LEU HD11 . 34582 1 100 . 1 . 1 10 10 LEU HD12 H 1 0.873 0.009 . . . . . . A 10 LEU HD12 . 34582 1 101 . 1 . 1 10 10 LEU HD13 H 1 0.873 0.009 . . . . . . A 10 LEU HD13 . 34582 1 102 . 1 . 1 10 10 LEU C C 13 178.361 0.011 . . . . . . A 10 LEU C . 34582 1 103 . 1 . 1 10 10 LEU CA C 13 57.936 0.068 . . . . . . A 10 LEU CA . 34582 1 104 . 1 . 1 10 10 LEU CB C 13 41.845 0.086 . . . . . . A 10 LEU CB . 34582 1 105 . 1 . 1 10 10 LEU CG C 13 27.0 0.075 . . . . . . A 10 LEU CG . 34582 1 106 . 1 . 1 10 10 LEU CD1 C 13 24.16 0.0 . . . . . . A 10 LEU CD1 . 34582 1 107 . 1 . 1 10 10 LEU CD2 C 13 25.084 0.0 . . . . . . A 10 LEU CD2 . 34582 1 108 . 1 . 1 10 10 LEU N N 15 118.689 0.006 . . . . . . A 10 LEU N . 34582 1 109 . 1 . 1 11 11 ALA H H 1 8.442 0.005 . . . . . . A 11 ALA H . 34582 1 110 . 1 . 1 11 11 ALA HA H 1 3.929 0.003 . . . . . . A 11 ALA HA . 34582 1 111 . 1 . 1 11 11 ALA HB1 H 1 1.46 0.003 . . . . . . A 11 ALA HB1 . 34582 1 112 . 1 . 1 11 11 ALA HB2 H 1 1.46 0.003 . . . . . . A 11 ALA HB2 . 34582 1 113 . 1 . 1 11 11 ALA HB3 H 1 1.46 0.003 . . . . . . A 11 ALA HB3 . 34582 1 114 . 1 . 1 11 11 ALA C C 13 179.31 0.007 . . . . . . A 11 ALA C . 34582 1 115 . 1 . 1 11 11 ALA CA C 13 55.471 0.092 . . . . . . A 11 ALA CA . 34582 1 116 . 1 . 1 11 11 ALA CB C 13 18.035 0.044 . . . . . . A 11 ALA CB . 34582 1 117 . 1 . 1 11 11 ALA N N 15 120.24 0.033 . . . . . . A 11 ALA N . 34582 1 118 . 1 . 1 12 12 VAL H H 1 7.74 0.007 . . . . . . A 12 VAL H . 34582 1 119 . 1 . 1 12 12 VAL HA H 1 3.57 0.004 . . . . . . A 12 VAL HA . 34582 1 120 . 1 . 1 12 12 VAL HB H 1 2.275 0.008 . . . . . . A 12 VAL HB . 34582 1 121 . 1 . 1 12 12 VAL HG11 H 1 0.878 0.005 . . . . . . A 12 VAL HG11 . 34582 1 122 . 1 . 1 12 12 VAL HG12 H 1 0.878 0.005 . . . . . . A 12 VAL HG12 . 34582 1 123 . 1 . 1 12 12 VAL HG13 H 1 0.878 0.005 . . . . . . A 12 VAL HG13 . 34582 1 124 . 1 . 1 12 12 VAL HG21 H 1 1.083 0.007 . . . . . . A 12 VAL HG21 . 34582 1 125 . 1 . 1 12 12 VAL HG22 H 1 1.083 0.007 . . . . . . A 12 VAL HG22 . 34582 1 126 . 1 . 1 12 12 VAL HG23 H 1 1.083 0.007 . . . . . . A 12 VAL HG23 . 34582 1 127 . 1 . 1 12 12 VAL C C 13 177.581 0.004 . . . . . . A 12 VAL C . 34582 1 128 . 1 . 1 12 12 VAL CA C 13 66.986 0.107 . . . . . . A 12 VAL CA . 34582 1 129 . 1 . 1 12 12 VAL CB C 13 31.186 0.085 . . . . . . A 12 VAL CB . 34582 1 130 . 1 . 1 12 12 VAL CG1 C 13 21.427 0.259 . . . . . . A 12 VAL CG1 . 34582 1 131 . 1 . 1 12 12 VAL CG2 C 13 23.355 0.153 . . . . . . A 12 VAL CG2 . 34582 1 132 . 1 . 1 12 12 VAL N N 15 116.67 0.018 . . . . . . A 12 VAL N . 34582 1 133 . 1 . 1 13 13 ILE H H 1 8.059 0.004 . . . . . . A 13 ILE H . 34582 1 134 . 1 . 1 13 13 ILE HA H 1 3.514 0.005 . . . . . . A 13 ILE HA . 34582 1 135 . 1 . 1 13 13 ILE HB H 1 1.967 0.003 . . . . . . A 13 ILE HB . 34582 1 136 . 1 . 1 13 13 ILE HG12 H 1 1.03 0.006 . . . . . . A 13 ILE HG12 . 34582 1 137 . 1 . 1 13 13 ILE HG13 H 1 1.861 0.003 . . . . . . A 13 ILE HG13 . 34582 1 138 . 1 . 1 13 13 ILE HG21 H 1 0.844 0.009 . . . . . . A 13 ILE HG21 . 34582 1 139 . 1 . 1 13 13 ILE HG22 H 1 0.844 0.009 . . . . . . A 13 ILE HG22 . 34582 1 140 . 1 . 1 13 13 ILE HG23 H 1 0.844 0.009 . . . . . . A 13 ILE HG23 . 34582 1 141 . 1 . 1 13 13 ILE HD11 H 1 0.82 0.014 . . . . . . A 13 ILE HD11 . 34582 1 142 . 1 . 1 13 13 ILE HD12 H 1 0.82 0.014 . . . . . . A 13 ILE HD12 . 34582 1 143 . 1 . 1 13 13 ILE HD13 H 1 0.82 0.014 . . . . . . A 13 ILE HD13 . 34582 1 144 . 1 . 1 13 13 ILE C C 13 177.182 0.009 . . . . . . A 13 ILE C . 34582 1 145 . 1 . 1 13 13 ILE CA C 13 65.627 0.063 . . . . . . A 13 ILE CA . 34582 1 146 . 1 . 1 13 13 ILE CB C 13 37.43 0.085 . . . . . . A 13 ILE CB . 34582 1 147 . 1 . 1 13 13 ILE CG1 C 13 29.573 0.107 . . . . . . A 13 ILE CG1 . 34582 1 148 . 1 . 1 13 13 ILE CG2 C 13 17.234 0.177 . . . . . . A 13 ILE CG2 . 34582 1 149 . 1 . 1 13 13 ILE CD1 C 13 13.328 0.08 . . . . . . A 13 ILE CD1 . 34582 1 150 . 1 . 1 13 13 ILE N N 15 118.908 0.024 . . . . . . A 13 ILE N . 34582 1 151 . 1 . 1 14 14 ALA H H 1 8.615 0.005 . . . . . . A 14 ALA H . 34582 1 152 . 1 . 1 14 14 ALA HA H 1 3.928 0.004 . . . . . . A 14 ALA HA . 34582 1 153 . 1 . 1 14 14 ALA HB1 H 1 1.41 0.009 . . . . . . A 14 ALA HB1 . 34582 1 154 . 1 . 1 14 14 ALA HB2 H 1 1.41 0.009 . . . . . . A 14 ALA HB2 . 34582 1 155 . 1 . 1 14 14 ALA HB3 H 1 1.41 0.009 . . . . . . A 14 ALA HB3 . 34582 1 156 . 1 . 1 14 14 ALA C C 13 179.129 0.015 . . . . . . A 14 ALA C . 34582 1 157 . 1 . 1 14 14 ALA CA C 13 55.446 0.109 . . . . . . A 14 ALA CA . 34582 1 158 . 1 . 1 14 14 ALA CB C 13 18.043 0.071 . . . . . . A 14 ALA CB . 34582 1 159 . 1 . 1 14 14 ALA N N 15 120.578 0.03 . . . . . . A 14 ALA N . 34582 1 160 . 1 . 1 15 15 GLY H H 1 8.418 0.005 . . . . . . A 15 GLY H . 34582 1 161 . 1 . 1 15 15 GLY HA2 H 1 3.572 0.003 . . . . . . A 15 GLY HA2 . 34582 1 162 . 1 . 1 15 15 GLY HA3 H 1 3.691 0.006 . . . . . . A 15 GLY HA3 . 34582 1 163 . 1 . 1 15 15 GLY C C 13 174.816 0.017 . . . . . . A 15 GLY C . 34582 1 164 . 1 . 1 15 15 GLY CA C 13 47.383 0.136 . . . . . . A 15 GLY CA . 34582 1 165 . 1 . 1 15 15 GLY N N 15 104.996 0.059 . . . . . . A 15 GLY N . 34582 1 166 . 1 . 1 16 16 VAL H H 1 8.517 0.007 . . . . . . A 16 VAL H . 34582 1 167 . 1 . 1 16 16 VAL HA H 1 3.566 0.008 . . . . . . A 16 VAL HA . 34582 1 168 . 1 . 1 16 16 VAL HB H 1 2.198 0.007 . . . . . . A 16 VAL HB . 34582 1 169 . 1 . 1 16 16 VAL HG11 H 1 0.87 0.007 . . . . . . A 16 VAL HG11 . 34582 1 170 . 1 . 1 16 16 VAL HG12 H 1 0.87 0.007 . . . . . . A 16 VAL HG12 . 34582 1 171 . 1 . 1 16 16 VAL HG13 H 1 0.87 0.007 . . . . . . A 16 VAL HG13 . 34582 1 172 . 1 . 1 16 16 VAL HG21 H 1 1.016 0.008 . . . . . . A 16 VAL HG21 . 34582 1 173 . 1 . 1 16 16 VAL HG22 H 1 1.016 0.008 . . . . . . A 16 VAL HG22 . 34582 1 174 . 1 . 1 16 16 VAL HG23 H 1 1.016 0.008 . . . . . . A 16 VAL HG23 . 34582 1 175 . 1 . 1 16 16 VAL C C 13 177.585 0.0 . . . . . . A 16 VAL C . 34582 1 176 . 1 . 1 16 16 VAL CA C 13 67.028 0.087 . . . . . . A 16 VAL CA . 34582 1 177 . 1 . 1 16 16 VAL CB C 13 31.176 0.075 . . . . . . A 16 VAL CB . 34582 1 178 . 1 . 1 16 16 VAL CG1 C 13 21.702 0.148 . . . . . . A 16 VAL CG1 . 34582 1 179 . 1 . 1 16 16 VAL CG2 C 13 23.25 0.093 . . . . . . A 16 VAL CG2 . 34582 1 180 . 1 . 1 16 16 VAL N N 15 120.596 0.104 . . . . . . A 16 VAL N . 34582 1 181 . 1 . 1 17 17 ALA H H 1 8.535 0.003 . . . . . . A 17 ALA H . 34582 1 182 . 1 . 1 17 17 ALA HA H 1 3.972 0.005 . . . . . . A 17 ALA HA . 34582 1 183 . 1 . 1 17 17 ALA HB1 H 1 1.522 0.002 . . . . . . A 17 ALA HB1 . 34582 1 184 . 1 . 1 17 17 ALA HB2 H 1 1.522 0.002 . . . . . . A 17 ALA HB2 . 34582 1 185 . 1 . 1 17 17 ALA HB3 H 1 1.522 0.002 . . . . . . A 17 ALA HB3 . 34582 1 186 . 1 . 1 17 17 ALA C C 13 178.99 0.009 . . . . . . A 17 ALA C . 34582 1 187 . 1 . 1 17 17 ALA CA C 13 55.385 0.066 . . . . . . A 17 ALA CA . 34582 1 188 . 1 . 1 17 17 ALA CB C 13 17.968 0.122 . . . . . . A 17 ALA CB . 34582 1 189 . 1 . 1 17 17 ALA N N 15 120.808 0.043 . . . . . . A 17 ALA N . 34582 1 190 . 1 . 1 18 18 ALA H H 1 8.349 0.005 . . . . . . A 18 ALA H . 34582 1 191 . 1 . 1 18 18 ALA HA H 1 3.978 0.009 . . . . . . A 18 ALA HA . 34582 1 192 . 1 . 1 18 18 ALA HB1 H 1 1.52 0.002 . . . . . . A 18 ALA HB1 . 34582 1 193 . 1 . 1 18 18 ALA HB2 H 1 1.52 0.002 . . . . . . A 18 ALA HB2 . 34582 1 194 . 1 . 1 18 18 ALA HB3 H 1 1.52 0.002 . . . . . . A 18 ALA HB3 . 34582 1 195 . 1 . 1 18 18 ALA C C 13 179.552 0.002 . . . . . . A 18 ALA C . 34582 1 196 . 1 . 1 18 18 ALA CA C 13 55.3 0.106 . . . . . . A 18 ALA CA . 34582 1 197 . 1 . 1 18 18 ALA CB C 13 18.065 0.064 . . . . . . A 18 ALA CB . 34582 1 198 . 1 . 1 18 18 ALA N N 15 118.984 0.048 . . . . . . A 18 ALA N . 34582 1 199 . 1 . 1 19 19 LEU H H 1 7.777 0.005 . . . . . . A 19 LEU H . 34582 1 200 . 1 . 1 19 19 LEU HA H 1 4.088 0.004 . . . . . . A 19 LEU HA . 34582 1 201 . 1 . 1 19 19 LEU HB2 H 1 1.567 0.016 . . . . . . A 19 LEU HB2 . 34582 1 202 . 1 . 1 19 19 LEU HB3 H 1 1.892 0.009 . . . . . . A 19 LEU HB3 . 34582 1 203 . 1 . 1 19 19 LEU HG H 1 1.868 0.004 . . . . . . A 19 LEU HG . 34582 1 204 . 1 . 1 19 19 LEU HD11 H 1 0.866 0.003 . . . . . . A 19 LEU HD11 . 34582 1 205 . 1 . 1 19 19 LEU HD12 H 1 0.866 0.003 . . . . . . A 19 LEU HD12 . 34582 1 206 . 1 . 1 19 19 LEU HD13 H 1 0.866 0.003 . . . . . . A 19 LEU HD13 . 34582 1 207 . 1 . 1 19 19 LEU HD21 H 1 0.87 0.005 . . . . . . A 19 LEU HD21 . 34582 1 208 . 1 . 1 19 19 LEU HD22 H 1 0.87 0.005 . . . . . . A 19 LEU HD22 . 34582 1 209 . 1 . 1 19 19 LEU HD23 H 1 0.87 0.005 . . . . . . A 19 LEU HD23 . 34582 1 210 . 1 . 1 19 19 LEU C C 13 177.965 0.002 . . . . . . A 19 LEU C . 34582 1 211 . 1 . 1 19 19 LEU CA C 13 57.366 0.078 . . . . . . A 19 LEU CA . 34582 1 212 . 1 . 1 19 19 LEU CB C 13 42.433 0.201 . . . . . . A 19 LEU CB . 34582 1 213 . 1 . 1 19 19 LEU CG C 13 26.78 0.081 . . . . . . A 19 LEU CG . 34582 1 214 . 1 . 1 19 19 LEU CD1 C 13 23.907 0.018 . . . . . . A 19 LEU CD1 . 34582 1 215 . 1 . 1 19 19 LEU CD2 C 13 25.234 0.032 . . . . . . A 19 LEU CD2 . 34582 1 216 . 1 . 1 19 19 LEU N N 15 117.123 0.026 . . . . . . A 19 LEU N . 34582 1 217 . 1 . 1 20 20 LEU H H 1 7.893 0.005 . . . . . . A 20 LEU H . 34582 1 218 . 1 . 1 20 20 LEU HA H 1 4.027 0.015 . . . . . . A 20 LEU HA . 34582 1 219 . 1 . 1 20 20 LEU HB2 H 1 0.836 0.005 . . . . . . A 20 LEU HB2 . 34582 1 220 . 1 . 1 20 20 LEU HB3 H 1 1.356 0.004 . . . . . . A 20 LEU HB3 . 34582 1 221 . 1 . 1 20 20 LEU HG H 1 1.625 0.004 . . . . . . A 20 LEU HG . 34582 1 222 . 1 . 1 20 20 LEU HD11 H 1 0.682 0.01 . . . . . . A 20 LEU HD11 . 34582 1 223 . 1 . 1 20 20 LEU HD12 H 1 0.682 0.01 . . . . . . A 20 LEU HD12 . 34582 1 224 . 1 . 1 20 20 LEU HD13 H 1 0.682 0.01 . . . . . . A 20 LEU HD13 . 34582 1 225 . 1 . 1 20 20 LEU HD21 H 1 0.69 0.003 . . . . . . A 20 LEU HD21 . 34582 1 226 . 1 . 1 20 20 LEU HD22 H 1 0.69 0.003 . . . . . . A 20 LEU HD22 . 34582 1 227 . 1 . 1 20 20 LEU HD23 H 1 0.69 0.003 . . . . . . A 20 LEU HD23 . 34582 1 228 . 1 . 1 20 20 LEU C C 13 178.06 0.024 . . . . . . A 20 LEU C . 34582 1 229 . 1 . 1 20 20 LEU CA C 13 56.797 0.078 . . . . . . A 20 LEU CA . 34582 1 230 . 1 . 1 20 20 LEU CB C 13 42.543 0.091 . . . . . . A 20 LEU CB . 34582 1 231 . 1 . 1 20 20 LEU CG C 13 26.706 0.099 . . . . . . A 20 LEU CG . 34582 1 232 . 1 . 1 20 20 LEU CD1 C 13 23.032 0.095 . . . . . . A 20 LEU CD1 . 34582 1 233 . 1 . 1 20 20 LEU CD2 C 13 25.561 0.041 . . . . . . A 20 LEU CD2 . 34582 1 234 . 1 . 1 20 20 LEU N N 15 115.744 0.032 . . . . . . A 20 LEU N . 34582 1 235 . 1 . 1 21 21 PHE H H 1 8.175 0.006 . . . . . . A 21 PHE H . 34582 1 236 . 1 . 1 21 21 PHE HA H 1 4.793 0.005 . . . . . . A 21 PHE HA . 34582 1 237 . 1 . 1 21 21 PHE HB2 H 1 2.944 0.008 . . . . . . A 21 PHE HB2 . 34582 1 238 . 1 . 1 21 21 PHE HB3 H 1 3.327 0.003 . . . . . . A 21 PHE HB3 . 34582 1 239 . 1 . 1 21 21 PHE HD1 H 1 7.379 0.008 . . . . . . A 21 PHE HD1 . 34582 1 240 . 1 . 1 21 21 PHE HD2 H 1 7.379 0.008 . . . . . . A 21 PHE HD2 . 34582 1 241 . 1 . 1 21 21 PHE HE1 H 1 7.22 0.007 . . . . . . A 21 PHE HE1 . 34582 1 242 . 1 . 1 21 21 PHE HE2 H 1 7.22 0.007 . . . . . . A 21 PHE HE2 . 34582 1 243 . 1 . 1 21 21 PHE C C 13 176.517 0.012 . . . . . . A 21 PHE C . 34582 1 244 . 1 . 1 21 21 PHE CA C 13 57.747 0.043 . . . . . . A 21 PHE CA . 34582 1 245 . 1 . 1 21 21 PHE CB C 13 40.084 0.09 . . . . . . A 21 PHE CB . 34582 1 246 . 1 . 1 21 21 PHE CD1 C 13 132.548 0.004 . . . . . . A 21 PHE CD1 . 34582 1 247 . 1 . 1 21 21 PHE CD2 C 13 132.548 0.004 . . . . . . A 21 PHE CD2 . 34582 1 248 . 1 . 1 21 21 PHE N N 15 113.929 0.019 . . . . . . A 21 PHE N . 34582 1 249 . 1 . 1 22 22 GLY H H 1 7.754 0.003 . . . . . . A 22 GLY H . 34582 1 250 . 1 . 1 22 22 GLY HA2 H 1 4.242 0.005 . . . . . . A 22 GLY HA2 . 34582 1 251 . 1 . 1 22 22 GLY C C 13 172.43 0.0 . . . . . . A 22 GLY C . 34582 1 252 . 1 . 1 22 22 GLY CA C 13 45.262 0.03 . . . . . . A 22 GLY CA . 34582 1 253 . 1 . 1 22 22 GLY N N 15 108.311 0.011 . . . . . . A 22 GLY N . 34582 1 254 . 1 . 1 23 23 PRO HA H 1 4.398 0.011 . . . . . . A 23 PRO HA . 34582 1 255 . 1 . 1 23 23 PRO HB2 H 1 2.308 0.009 . . . . . . A 23 PRO HB2 . 34582 1 256 . 1 . 1 23 23 PRO HG2 H 1 2.063 0.012 . . . . . . A 23 PRO HG2 . 34582 1 257 . 1 . 1 23 23 PRO HG3 H 1 2.098 0.004 . . . . . . A 23 PRO HG3 . 34582 1 258 . 1 . 1 23 23 PRO HD2 H 1 3.756 0.017 . . . . . . A 23 PRO HD2 . 34582 1 259 . 1 . 1 23 23 PRO HD3 H 1 3.795 0.003 . . . . . . A 23 PRO HD3 . 34582 1 260 . 1 . 1 23 23 PRO C C 13 177.706 0.0 . . . . . . A 23 PRO C . 34582 1 261 . 1 . 1 23 23 PRO CA C 13 64.089 0.09 . . . . . . A 23 PRO CA . 34582 1 262 . 1 . 1 23 23 PRO CB C 13 32.011 0.097 . . . . . . A 23 PRO CB . 34582 1 263 . 1 . 1 23 23 PRO CG C 13 27.543 0.114 . . . . . . A 23 PRO CG . 34582 1 264 . 1 . 1 23 23 PRO CD C 13 50.044 0.102 . . . . . . A 23 PRO CD . 34582 1 265 . 1 . 1 24 24 LYS H H 1 8.304 0.004 . . . . . . A 24 LYS H . 34582 1 266 . 1 . 1 24 24 LYS HA H 1 4.298 0.005 . . . . . . A 24 LYS HA . 34582 1 267 . 1 . 1 24 24 LYS HB2 H 1 1.874 0.006 . . . . . . A 24 LYS HB2 . 34582 1 268 . 1 . 1 24 24 LYS HG2 H 1 1.375 0.0 . . . . . . A 24 LYS HG2 . 34582 1 269 . 1 . 1 24 24 LYS HG3 H 1 1.5 0.002 . . . . . . A 24 LYS HG3 . 34582 1 270 . 1 . 1 24 24 LYS HD2 H 1 1.705 0.002 . . . . . . A 24 LYS HD2 . 34582 1 271 . 1 . 1 24 24 LYS C C 13 176.893 0.004 . . . . . . A 24 LYS C . 34582 1 272 . 1 . 1 24 24 LYS CA C 13 56.91 0.072 . . . . . . A 24 LYS CA . 34582 1 273 . 1 . 1 24 24 LYS CB C 13 32.396 0.062 . . . . . . A 24 LYS CB . 34582 1 274 . 1 . 1 24 24 LYS CG C 13 25.199 0.033 . . . . . . A 24 LYS CG . 34582 1 275 . 1 . 1 24 24 LYS CD C 13 29.034 0.038 . . . . . . A 24 LYS CD . 34582 1 276 . 1 . 1 24 24 LYS CE C 13 42.188 0.0 . . . . . . A 24 LYS CE . 34582 1 277 . 1 . 1 24 24 LYS N N 15 117.93 0.042 . . . . . . A 24 LYS N . 34582 1 278 . 1 . 1 25 25 LYS H H 1 7.901 0.005 . . . . . . A 25 LYS H . 34582 1 279 . 1 . 1 25 25 LYS HA H 1 4.424 0.004 . . . . . . A 25 LYS HA . 34582 1 280 . 1 . 1 25 25 LYS HB2 H 1 1.801 0.002 . . . . . . A 25 LYS HB2 . 34582 1 281 . 1 . 1 25 25 LYS HB3 H 1 1.902 0.002 . . . . . . A 25 LYS HB3 . 34582 1 282 . 1 . 1 25 25 LYS HG2 H 1 1.463 0.0 . . . . . . A 25 LYS HG2 . 34582 1 283 . 1 . 1 25 25 LYS C C 13 176.673 0.006 . . . . . . A 25 LYS C . 34582 1 284 . 1 . 1 25 25 LYS CA C 13 55.619 0.073 . . . . . . A 25 LYS CA . 34582 1 285 . 1 . 1 25 25 LYS CB C 13 33.057 0.06 . . . . . . A 25 LYS CB . 34582 1 286 . 1 . 1 25 25 LYS CG C 13 24.827 0.054 . . . . . . A 25 LYS CG . 34582 1 287 . 1 . 1 25 25 LYS CD C 13 28.896 0.0 . . . . . . A 25 LYS CD . 34582 1 288 . 1 . 1 25 25 LYS CE C 13 42.104 0.0 . . . . . . A 25 LYS CE . 34582 1 289 . 1 . 1 25 25 LYS N N 15 118.599 0.072 . . . . . . A 25 LYS N . 34582 1 290 . 1 . 1 26 26 LEU H H 1 8.069 0.005 . . . . . . A 26 LEU H . 34582 1 291 . 1 . 1 26 26 LEU HA H 1 4.382 0.007 . . . . . . A 26 LEU HA . 34582 1 292 . 1 . 1 26 26 LEU HB2 H 1 1.606 0.004 . . . . . . A 26 LEU HB2 . 34582 1 293 . 1 . 1 26 26 LEU HB3 H 1 1.819 0.005 . . . . . . A 26 LEU HB3 . 34582 1 294 . 1 . 1 26 26 LEU HG H 1 1.806 0.005 . . . . . . A 26 LEU HG . 34582 1 295 . 1 . 1 26 26 LEU HD11 H 1 0.924 0.007 . . . . . . A 26 LEU HD11 . 34582 1 296 . 1 . 1 26 26 LEU HD12 H 1 0.924 0.007 . . . . . . A 26 LEU HD12 . 34582 1 297 . 1 . 1 26 26 LEU HD13 H 1 0.924 0.007 . . . . . . A 26 LEU HD13 . 34582 1 298 . 1 . 1 26 26 LEU HD21 H 1 0.965 0.012 . . . . . . A 26 LEU HD21 . 34582 1 299 . 1 . 1 26 26 LEU HD22 H 1 0.965 0.012 . . . . . . A 26 LEU HD22 . 34582 1 300 . 1 . 1 26 26 LEU HD23 H 1 0.965 0.012 . . . . . . A 26 LEU HD23 . 34582 1 301 . 1 . 1 26 26 LEU C C 13 175.375 0.0 . . . . . . A 26 LEU C . 34582 1 302 . 1 . 1 26 26 LEU CA C 13 56.242 0.087 . . . . . . A 26 LEU CA . 34582 1 303 . 1 . 1 26 26 LEU CB C 13 40.638 0.092 . . . . . . A 26 LEU CB . 34582 1 304 . 1 . 1 26 26 LEU CG C 13 27.124 0.08 . . . . . . A 26 LEU CG . 34582 1 305 . 1 . 1 26 26 LEU CD1 C 13 23.863 0.085 . . . . . . A 26 LEU CD1 . 34582 1 306 . 1 . 1 26 26 LEU CD2 C 13 25.29 0.293 . . . . . . A 26 LEU CD2 . 34582 1 307 . 1 . 1 26 26 LEU N N 15 121.885 0.032 . . . . . . A 26 LEU N . 34582 1 308 . 1 . 1 27 27 PRO HA H 1 4.379 0.004 . . . . . . A 27 PRO HA . 34582 1 309 . 1 . 1 27 27 PRO HB2 H 1 2.368 0.002 . . . . . . A 27 PRO HB2 . 34582 1 310 . 1 . 1 27 27 PRO HG2 H 1 1.982 0.006 . . . . . . A 27 PRO HG2 . 34582 1 311 . 1 . 1 27 27 PRO HG3 H 1 2.102 0.002 . . . . . . A 27 PRO HG3 . 34582 1 312 . 1 . 1 27 27 PRO HD2 H 1 3.644 0.008 . . . . . . A 27 PRO HD2 . 34582 1 313 . 1 . 1 27 27 PRO HD3 H 1 3.772 0.004 . . . . . . A 27 PRO HD3 . 34582 1 314 . 1 . 1 27 27 PRO C C 13 177.799 0.0 . . . . . . A 27 PRO C . 34582 1 315 . 1 . 1 27 27 PRO CA C 13 64.547 0.104 . . . . . . A 27 PRO CA . 34582 1 316 . 1 . 1 27 27 PRO CB C 13 31.537 0.091 . . . . . . A 27 PRO CB . 34582 1 317 . 1 . 1 27 27 PRO CG C 13 27.987 0.113 . . . . . . A 27 PRO CG . 34582 1 318 . 1 . 1 27 27 PRO CD C 13 50.297 0.098 . . . . . . A 27 PRO CD . 34582 1 319 . 1 . 1 28 28 GLU H H 1 7.975 0.003 . . . . . . A 28 GLU H . 34582 1 320 . 1 . 1 28 28 GLU HA H 1 4.207 0.007 . . . . . . A 28 GLU HA . 34582 1 321 . 1 . 1 28 28 GLU HB2 H 1 2.098 0.007 . . . . . . A 28 GLU HB2 . 34582 1 322 . 1 . 1 28 28 GLU HB3 H 1 2.285 0.005 . . . . . . A 28 GLU HB3 . 34582 1 323 . 1 . 1 28 28 GLU HG2 H 1 2.11 0.005 . . . . . . A 28 GLU HG2 . 34582 1 324 . 1 . 1 28 28 GLU HG3 H 1 2.305 0.017 . . . . . . A 28 GLU HG3 . 34582 1 325 . 1 . 1 28 28 GLU C C 13 178.306 0.002 . . . . . . A 28 GLU C . 34582 1 326 . 1 . 1 28 28 GLU CA C 13 57.612 0.141 . . . . . . A 28 GLU CA . 34582 1 327 . 1 . 1 28 28 GLU CB C 13 29.79 0.067 . . . . . . A 28 GLU CB . 34582 1 328 . 1 . 1 28 28 GLU CG C 13 36.201 0.104 . . . . . . A 28 GLU CG . 34582 1 329 . 1 . 1 28 28 GLU N N 15 117.817 0.04 . . . . . . A 28 GLU N . 34582 1 330 . 1 . 1 29 29 ILE H H 1 8.075 0.004 . . . . . . A 29 ILE H . 34582 1 331 . 1 . 1 29 29 ILE HA H 1 3.978 0.006 . . . . . . A 29 ILE HA . 34582 1 332 . 1 . 1 29 29 ILE HB H 1 1.967 0.005 . . . . . . A 29 ILE HB . 34582 1 333 . 1 . 1 29 29 ILE HG12 H 1 1.163 0.007 . . . . . . A 29 ILE HG12 . 34582 1 334 . 1 . 1 29 29 ILE HG13 H 1 1.565 0.007 . . . . . . A 29 ILE HG13 . 34582 1 335 . 1 . 1 29 29 ILE HG21 H 1 0.878 0.004 . . . . . . A 29 ILE HG21 . 34582 1 336 . 1 . 1 29 29 ILE HG22 H 1 0.878 0.004 . . . . . . A 29 ILE HG22 . 34582 1 337 . 1 . 1 29 29 ILE HG23 H 1 0.878 0.004 . . . . . . A 29 ILE HG23 . 34582 1 338 . 1 . 1 29 29 ILE HD11 H 1 0.785 0.007 . . . . . . A 29 ILE HD11 . 34582 1 339 . 1 . 1 29 29 ILE HD12 H 1 0.785 0.007 . . . . . . A 29 ILE HD12 . 34582 1 340 . 1 . 1 29 29 ILE HD13 H 1 0.785 0.007 . . . . . . A 29 ILE HD13 . 34582 1 341 . 1 . 1 29 29 ILE C C 13 177.61 0.003 . . . . . . A 29 ILE C . 34582 1 342 . 1 . 1 29 29 ILE CA C 13 63.186 0.067 . . . . . . A 29 ILE CA . 34582 1 343 . 1 . 1 29 29 ILE CB C 13 38.118 0.117 . . . . . . A 29 ILE CB . 34582 1 344 . 1 . 1 29 29 ILE CG1 C 13 28.167 0.093 . . . . . . A 29 ILE CG1 . 34582 1 345 . 1 . 1 29 29 ILE CG2 C 13 17.528 0.079 . . . . . . A 29 ILE CG2 . 34582 1 346 . 1 . 1 29 29 ILE CD1 C 13 13.202 0.082 . . . . . . A 29 ILE CD1 . 34582 1 347 . 1 . 1 29 29 ILE N N 15 121.148 0.016 . . . . . . A 29 ILE N . 34582 1 348 . 1 . 1 30 30 GLY H H 1 8.546 0.005 . . . . . . A 30 GLY H . 34582 1 349 . 1 . 1 30 30 GLY HA2 H 1 3.79 0.004 . . . . . . A 30 GLY HA2 . 34582 1 350 . 1 . 1 30 30 GLY HA3 H 1 3.932 0.004 . . . . . . A 30 GLY HA3 . 34582 1 351 . 1 . 1 30 30 GLY C C 13 175.197 0.011 . . . . . . A 30 GLY C . 34582 1 352 . 1 . 1 30 30 GLY CA C 13 46.804 0.044 . . . . . . A 30 GLY CA . 34582 1 353 . 1 . 1 30 30 GLY N N 15 109.029 0.014 . . . . . . A 30 GLY N . 34582 1 354 . 1 . 1 31 31 LYS H H 1 7.927 0.009 . . . . . . A 31 LYS H . 34582 1 355 . 1 . 1 31 31 LYS HA H 1 4.215 0.006 . . . . . . A 31 LYS HA . 34582 1 356 . 1 . 1 31 31 LYS HB2 H 1 1.896 0.004 . . . . . . A 31 LYS HB2 . 34582 1 357 . 1 . 1 31 31 LYS C C 13 178.193 0.008 . . . . . . A 31 LYS C . 34582 1 358 . 1 . 1 31 31 LYS CA C 13 58.132 0.046 . . . . . . A 31 LYS CA . 34582 1 359 . 1 . 1 31 31 LYS CB C 13 32.806 0.072 . . . . . . A 31 LYS CB . 34582 1 360 . 1 . 1 31 31 LYS CG C 13 25.11 0.0 . . . . . . A 31 LYS CG . 34582 1 361 . 1 . 1 31 31 LYS CD C 13 29.322 0.0 . . . . . . A 31 LYS CD . 34582 1 362 . 1 . 1 31 31 LYS CE C 13 42.139 0.0 . . . . . . A 31 LYS CE . 34582 1 363 . 1 . 1 31 31 LYS N N 15 120.307 0.006 . . . . . . A 31 LYS N . 34582 1 364 . 1 . 1 32 32 SER H H 1 8.059 0.002 . . . . . . A 32 SER H . 34582 1 365 . 1 . 1 32 32 SER HA H 1 4.419 0.002 . . . . . . A 32 SER HA . 34582 1 366 . 1 . 1 32 32 SER HB2 H 1 3.957 0.011 . . . . . . A 32 SER HB2 . 34582 1 367 . 1 . 1 32 32 SER C C 13 176.069 0.016 . . . . . . A 32 SER C . 34582 1 368 . 1 . 1 32 32 SER CA C 13 60.299 0.072 . . . . . . A 32 SER CA . 34582 1 369 . 1 . 1 32 32 SER CB C 13 63.458 0.07 . . . . . . A 32 SER CB . 34582 1 370 . 1 . 1 32 32 SER N N 15 115.467 0.07 . . . . . . A 32 SER N . 34582 1 371 . 1 . 1 33 33 ILE H H 1 8.183 0.003 . . . . . . A 33 ILE H . 34582 1 372 . 1 . 1 33 33 ILE HA H 1 4.005 0.006 . . . . . . A 33 ILE HA . 34582 1 373 . 1 . 1 33 33 ILE HB H 1 1.969 0.003 . . . . . . A 33 ILE HB . 34582 1 374 . 1 . 1 33 33 ILE HG12 H 1 1.167 0.003 . . . . . . A 33 ILE HG12 . 34582 1 375 . 1 . 1 33 33 ILE HG13 H 1 1.661 0.003 . . . . . . A 33 ILE HG13 . 34582 1 376 . 1 . 1 33 33 ILE HG21 H 1 0.904 0.003 . . . . . . A 33 ILE HG21 . 34582 1 377 . 1 . 1 33 33 ILE HG22 H 1 0.904 0.003 . . . . . . A 33 ILE HG22 . 34582 1 378 . 1 . 1 33 33 ILE HG23 H 1 0.904 0.003 . . . . . . A 33 ILE HG23 . 34582 1 379 . 1 . 1 33 33 ILE HD11 H 1 0.83 0.002 . . . . . . A 33 ILE HD11 . 34582 1 380 . 1 . 1 33 33 ILE HD12 H 1 0.83 0.002 . . . . . . A 33 ILE HD12 . 34582 1 381 . 1 . 1 33 33 ILE HD13 H 1 0.83 0.002 . . . . . . A 33 ILE HD13 . 34582 1 382 . 1 . 1 33 33 ILE C C 13 177.194 0.005 . . . . . . A 33 ILE C . 34582 1 383 . 1 . 1 33 33 ILE CA C 13 63.396 0.054 . . . . . . A 33 ILE CA . 34582 1 384 . 1 . 1 33 33 ILE CB C 13 38.091 0.125 . . . . . . A 33 ILE CB . 34582 1 385 . 1 . 1 33 33 ILE CG1 C 13 28.156 0.079 . . . . . . A 33 ILE CG1 . 34582 1 386 . 1 . 1 33 33 ILE CG2 C 13 17.52 0.102 . . . . . . A 33 ILE CG2 . 34582 1 387 . 1 . 1 33 33 ILE CD1 C 13 13.424 0.055 . . . . . . A 33 ILE CD1 . 34582 1 388 . 1 . 1 33 33 ILE N N 15 121.766 0.064 . . . . . . A 33 ILE N . 34582 1 389 . 1 . 1 34 34 GLY H H 1 8.381 0.005 . . . . . . A 34 GLY H . 34582 1 390 . 1 . 1 34 34 GLY HA2 H 1 3.85 0.003 . . . . . . A 34 GLY HA2 . 34582 1 391 . 1 . 1 34 34 GLY HA3 H 1 3.98 0.004 . . . . . . A 34 GLY HA3 . 34582 1 392 . 1 . 1 34 34 GLY C C 13 175.099 0.007 . . . . . . A 34 GLY C . 34582 1 393 . 1 . 1 34 34 GLY CA C 13 46.701 0.088 . . . . . . A 34 GLY CA . 34582 1 394 . 1 . 1 34 34 GLY N N 15 109.419 0.026 . . . . . . A 34 GLY N . 34582 1 395 . 1 . 1 35 35 LYS H H 1 7.987 0.003 . . . . . . A 35 LYS H . 34582 1 396 . 1 . 1 35 35 LYS HA H 1 4.253 0.001 . . . . . . A 35 LYS HA . 34582 1 397 . 1 . 1 35 35 LYS C C 13 178.036 0.005 . . . . . . A 35 LYS C . 34582 1 398 . 1 . 1 35 35 LYS CA C 13 57.839 0.071 . . . . . . A 35 LYS CA . 34582 1 399 . 1 . 1 35 35 LYS CB C 13 32.829 0.065 . . . . . . A 35 LYS CB . 34582 1 400 . 1 . 1 35 35 LYS CG C 13 25.086 0.0 . . . . . . A 35 LYS CG . 34582 1 401 . 1 . 1 35 35 LYS CD C 13 29.312 0.0 . . . . . . A 35 LYS CD . 34582 1 402 . 1 . 1 35 35 LYS CE C 13 42.079 0.0 . . . . . . A 35 LYS CE . 34582 1 403 . 1 . 1 35 35 LYS N N 15 120.429 0.044 . . . . . . A 35 LYS N . 34582 1 404 . 1 . 1 36 36 THR H H 1 8.006 0.005 . . . . . . A 36 THR H . 34582 1 405 . 1 . 1 36 36 THR HA H 1 4.184 0.005 . . . . . . A 36 THR HA . 34582 1 406 . 1 . 1 36 36 THR HB H 1 4.277 0.003 . . . . . . A 36 THR HB . 34582 1 407 . 1 . 1 36 36 THR HG21 H 1 1.212 0.004 . . . . . . A 36 THR HG21 . 34582 1 408 . 1 . 1 36 36 THR HG22 H 1 1.212 0.004 . . . . . . A 36 THR HG22 . 34582 1 409 . 1 . 1 36 36 THR HG23 H 1 1.212 0.004 . . . . . . A 36 THR HG23 . 34582 1 410 . 1 . 1 36 36 THR C C 13 175.562 0.0 . . . . . . A 36 THR C . 34582 1 411 . 1 . 1 36 36 THR CA C 13 64.436 0.11 . . . . . . A 36 THR CA . 34582 1 412 . 1 . 1 36 36 THR CB C 13 69.168 0.098 . . . . . . A 36 THR CB . 34582 1 413 . 1 . 1 36 36 THR CG2 C 13 21.841 0.098 . . . . . . A 36 THR CG2 . 34582 1 414 . 1 . 1 36 36 THR N N 15 116.113 0.043 . . . . . . A 36 THR N . 34582 1 415 . 1 . 1 37 37 VAL H H 1 8.277 0.006 . . . . . . A 37 VAL H . 34582 1 416 . 1 . 1 37 37 VAL HA H 1 3.877 0.008 . . . . . . A 37 VAL HA . 34582 1 417 . 1 . 1 37 37 VAL HB H 1 2.167 0.003 . . . . . . A 37 VAL HB . 34582 1 418 . 1 . 1 37 37 VAL HG11 H 1 0.986 0.017 . . . . . . A 37 VAL HG11 . 34582 1 419 . 1 . 1 37 37 VAL HG12 H 1 0.986 0.017 . . . . . . A 37 VAL HG12 . 34582 1 420 . 1 . 1 37 37 VAL HG13 H 1 0.986 0.017 . . . . . . A 37 VAL HG13 . 34582 1 421 . 1 . 1 37 37 VAL C C 13 176.943 0.0 . . . . . . A 37 VAL C . 34582 1 422 . 1 . 1 37 37 VAL CA C 13 64.757 0.089 . . . . . . A 37 VAL CA . 34582 1 423 . 1 . 1 37 37 VAL CB C 13 32.186 0.163 . . . . . . A 37 VAL CB . 34582 1 424 . 1 . 1 37 37 VAL CG1 C 13 21.746 0.072 . . . . . . A 37 VAL CG1 . 34582 1 425 . 1 . 1 37 37 VAL N N 15 121.529 0.017 . . . . . . A 37 VAL N . 34582 1 426 . 1 . 1 38 38 LYS H H 1 8.131 0.004 . . . . . . A 38 LYS H . 34582 1 427 . 1 . 1 38 38 LYS HA H 1 4.255 0.006 . . . . . . A 38 LYS HA . 34582 1 428 . 1 . 1 38 38 LYS HB2 H 1 1.884 0.006 . . . . . . A 38 LYS HB2 . 34582 1 429 . 1 . 1 38 38 LYS HG2 H 1 1.535 0.004 . . . . . . A 38 LYS HG2 . 34582 1 430 . 1 . 1 38 38 LYS HD2 H 1 1.687 0.0 . . . . . . A 38 LYS HD2 . 34582 1 431 . 1 . 1 38 38 LYS C C 13 177.945 0.0 . . . . . . A 38 LYS C . 34582 1 432 . 1 . 1 38 38 LYS CA C 13 58.093 0.071 . . . . . . A 38 LYS CA . 34582 1 433 . 1 . 1 38 38 LYS CB C 13 32.52 0.064 . . . . . . A 38 LYS CB . 34582 1 434 . 1 . 1 38 38 LYS CG C 13 25.091 0.062 . . . . . . A 38 LYS CG . 34582 1 435 . 1 . 1 38 38 LYS CD C 13 29.271 0.011 . . . . . . A 38 LYS CD . 34582 1 436 . 1 . 1 38 38 LYS CE C 13 42.146 0.0 . . . . . . A 38 LYS CE . 34582 1 437 . 1 . 1 38 38 LYS N N 15 121.738 0.019 . . . . . . A 38 LYS N . 34582 1 438 . 1 . 1 39 39 SER H H 1 8.084 0.007 . . . . . . A 39 SER H . 34582 1 439 . 1 . 1 39 39 SER HA H 1 4.388 0.002 . . . . . . A 39 SER HA . 34582 1 440 . 1 . 1 39 39 SER HB2 H 1 3.912 0.005 . . . . . . A 39 SER HB2 . 34582 1 441 . 1 . 1 39 39 SER HB3 H 1 3.989 0.0 . . . . . . A 39 SER HB3 . 34582 1 442 . 1 . 1 39 39 SER C C 13 175.673 0.005 . . . . . . A 39 SER C . 34582 1 443 . 1 . 1 39 39 SER CA C 13 60.115 0.029 . . . . . . A 39 SER CA . 34582 1 444 . 1 . 1 39 39 SER CB C 13 63.405 0.052 . . . . . . A 39 SER CB . 34582 1 445 . 1 . 1 39 39 SER N N 15 115.348 0.022 . . . . . . A 39 SER N . 34582 1 446 . 1 . 1 40 40 PHE H H 1 8.257 0.011 . . . . . . A 40 PHE H . 34582 1 447 . 1 . 1 40 40 PHE HA H 1 4.447 0.009 . . . . . . A 40 PHE HA . 34582 1 448 . 1 . 1 40 40 PHE HB2 H 1 3.194 0.006 . . . . . . A 40 PHE HB2 . 34582 1 449 . 1 . 1 40 40 PHE HD1 H 1 7.256 0.005 . . . . . . A 40 PHE HD1 . 34582 1 450 . 1 . 1 40 40 PHE HD2 H 1 7.256 0.005 . . . . . . A 40 PHE HD2 . 34582 1 451 . 1 . 1 40 40 PHE C C 13 176.566 0.0 . . . . . . A 40 PHE C . 34582 1 452 . 1 . 1 40 40 PHE CA C 13 59.77 0.299 . . . . . . A 40 PHE CA . 34582 1 453 . 1 . 1 40 40 PHE CB C 13 39.185 0.103 . . . . . . A 40 PHE CB . 34582 1 454 . 1 . 1 40 40 PHE N N 15 122.102 0.146 . . . . . . A 40 PHE N . 34582 1 455 . 1 . 1 41 41 GLN H H 1 8.323 0.01 . . . . . . A 41 GLN H . 34582 1 456 . 1 . 1 41 41 GLN HA H 1 4.115 0.003 . . . . . . A 41 GLN HA . 34582 1 457 . 1 . 1 41 41 GLN HB2 H 1 2.138 0.005 . . . . . . A 41 GLN HB2 . 34582 1 458 . 1 . 1 41 41 GLN HG2 H 1 2.39 0.008 . . . . . . A 41 GLN HG2 . 34582 1 459 . 1 . 1 41 41 GLN HG3 H 1 2.502 0.008 . . . . . . A 41 GLN HG3 . 34582 1 460 . 1 . 1 41 41 GLN HE21 H 1 6.817 0.005 . . . . . . A 41 GLN HE21 . 34582 1 461 . 1 . 1 41 41 GLN HE22 H 1 7.42 0.003 . . . . . . A 41 GLN HE22 . 34582 1 462 . 1 . 1 41 41 GLN C C 13 177.367 0.019 . . . . . . A 41 GLN C . 34582 1 463 . 1 . 1 41 41 GLN CA C 13 57.739 0.09 . . . . . . A 41 GLN CA . 34582 1 464 . 1 . 1 41 41 GLN CB C 13 29.014 0.072 . . . . . . A 41 GLN CB . 34582 1 465 . 1 . 1 41 41 GLN CG C 13 34.182 0.098 . . . . . . A 41 GLN CG . 34582 1 466 . 1 . 1 41 41 GLN N N 15 119.404 0.021 . . . . . . A 41 GLN N . 34582 1 467 . 1 . 1 41 41 GLN NE2 N 15 111.056 0.006 . . . . . . A 41 GLN NE2 . 34582 1 468 . 1 . 1 42 42 GLN H H 1 8.153 0.003 . . . . . . A 42 GLN H . 34582 1 469 . 1 . 1 42 42 GLN HA H 1 4.162 0.01 . . . . . . A 42 GLN HA . 34582 1 470 . 1 . 1 42 42 GLN HB2 H 1 2.128 0.009 . . . . . . A 42 GLN HB2 . 34582 1 471 . 1 . 1 42 42 GLN HG2 H 1 2.432 0.004 . . . . . . A 42 GLN HG2 . 34582 1 472 . 1 . 1 42 42 GLN HE21 H 1 6.833 0.002 . . . . . . A 42 GLN HE21 . 34582 1 473 . 1 . 1 42 42 GLN HE22 H 1 7.58 0.002 . . . . . . A 42 GLN HE22 . 34582 1 474 . 1 . 1 42 42 GLN C C 13 176.904 0.0 . . . . . . A 42 GLN C . 34582 1 475 . 1 . 1 42 42 GLN CA C 13 57.393 0.1 . . . . . . A 42 GLN CA . 34582 1 476 . 1 . 1 42 42 GLN CB C 13 28.877 0.06 . . . . . . A 42 GLN CB . 34582 1 477 . 1 . 1 42 42 GLN CG C 13 33.811 0.119 . . . . . . A 42 GLN CG . 34582 1 478 . 1 . 1 42 42 GLN N N 15 119.683 0.021 . . . . . . A 42 GLN N . 34582 1 479 . 1 . 1 42 42 GLN NE2 N 15 111.985 0.021 . . . . . . A 42 GLN NE2 . 34582 1 480 . 1 . 1 43 43 ALA H H 1 8.077 0.005 . . . . . . A 43 ALA H . 34582 1 481 . 1 . 1 43 43 ALA HA H 1 4.23 0.009 . . . . . . A 43 ALA HA . 34582 1 482 . 1 . 1 43 43 ALA HB1 H 1 1.431 0.004 . . . . . . A 43 ALA HB1 . 34582 1 483 . 1 . 1 43 43 ALA HB2 H 1 1.431 0.004 . . . . . . A 43 ALA HB2 . 34582 1 484 . 1 . 1 43 43 ALA HB3 H 1 1.431 0.004 . . . . . . A 43 ALA HB3 . 34582 1 485 . 1 . 1 43 43 ALA C C 13 178.437 0.003 . . . . . . A 43 ALA C . 34582 1 486 . 1 . 1 43 43 ALA CA C 13 53.61 0.098 . . . . . . A 43 ALA CA . 34582 1 487 . 1 . 1 43 43 ALA CB C 13 18.775 0.097 . . . . . . A 43 ALA CB . 34582 1 488 . 1 . 1 43 43 ALA N N 15 123.476 0.047 . . . . . . A 43 ALA N . 34582 1 489 . 1 . 1 44 44 ALA H H 1 8.166 0.006 . . . . . . A 44 ALA H . 34582 1 490 . 1 . 1 44 44 ALA HA H 1 4.135 0.007 . . . . . . A 44 ALA HA . 34582 1 491 . 1 . 1 44 44 ALA HB1 H 1 1.373 0.002 . . . . . . A 44 ALA HB1 . 34582 1 492 . 1 . 1 44 44 ALA HB2 H 1 1.373 0.002 . . . . . . A 44 ALA HB2 . 34582 1 493 . 1 . 1 44 44 ALA HB3 H 1 1.373 0.002 . . . . . . A 44 ALA HB3 . 34582 1 494 . 1 . 1 44 44 ALA C C 13 178.521 0.016 . . . . . . A 44 ALA C . 34582 1 495 . 1 . 1 44 44 ALA CA C 13 53.623 0.082 . . . . . . A 44 ALA CA . 34582 1 496 . 1 . 1 44 44 ALA CB C 13 18.746 0.035 . . . . . . A 44 ALA CB . 34582 1 497 . 1 . 1 44 44 ALA N N 15 121.316 0.01 . . . . . . A 44 ALA N . 34582 1 498 . 1 . 1 45 45 LYS H H 1 7.906 0.008 . . . . . . A 45 LYS H . 34582 1 499 . 1 . 1 45 45 LYS HA H 1 4.195 0.007 . . . . . . A 45 LYS HA . 34582 1 500 . 1 . 1 45 45 LYS HB2 H 1 1.868 0.0 . . . . . . A 45 LYS HB2 . 34582 1 501 . 1 . 1 45 45 LYS C C 13 177.798 0.001 . . . . . . A 45 LYS C . 34582 1 502 . 1 . 1 45 45 LYS CA C 13 57.352 0.047 . . . . . . A 45 LYS CA . 34582 1 503 . 1 . 1 45 45 LYS CB C 13 32.673 0.055 . . . . . . A 45 LYS CB . 34582 1 504 . 1 . 1 45 45 LYS CG C 13 24.795 0.0 . . . . . . A 45 LYS CG . 34582 1 505 . 1 . 1 45 45 LYS CD C 13 29.072 0.0 . . . . . . A 45 LYS CD . 34582 1 506 . 1 . 1 45 45 LYS CE C 13 42.156 0.0 . . . . . . A 45 LYS CE . 34582 1 507 . 1 . 1 45 45 LYS N N 15 118.924 0.039 . . . . . . A 45 LYS N . 34582 1 508 . 1 . 1 46 46 GLU H H 1 8.145 0.009 . . . . . . A 46 GLU H . 34582 1 509 . 1 . 1 46 46 GLU HA H 1 4.174 0.008 . . . . . . A 46 GLU HA . 34582 1 510 . 1 . 1 46 46 GLU C C 13 177.154 0.004 . . . . . . A 46 GLU C . 34582 1 511 . 1 . 1 46 46 GLU CA C 13 57.582 0.026 . . . . . . A 46 GLU CA . 34582 1 512 . 1 . 1 46 46 GLU CB C 13 29.727 0.083 . . . . . . A 46 GLU CB . 34582 1 513 . 1 . 1 46 46 GLU CG C 13 35.967 0.0 . . . . . . A 46 GLU CG . 34582 1 514 . 1 . 1 46 46 GLU N N 15 120.217 0.038 . . . . . . A 46 GLU N . 34582 1 515 . 1 . 1 47 47 PHE H H 1 8.048 0.011 . . . . . . A 47 PHE H . 34582 1 516 . 1 . 1 47 47 PHE HA H 1 4.553 0.006 . . . . . . A 47 PHE HA . 34582 1 517 . 1 . 1 47 47 PHE HB2 H 1 3.092 0.005 . . . . . . A 47 PHE HB2 . 34582 1 518 . 1 . 1 47 47 PHE HB3 H 1 3.224 0.004 . . . . . . A 47 PHE HB3 . 34582 1 519 . 1 . 1 47 47 PHE HD1 H 1 7.269 0.005 . . . . . . A 47 PHE HD1 . 34582 1 520 . 1 . 1 47 47 PHE HD2 H 1 7.269 0.005 . . . . . . A 47 PHE HD2 . 34582 1 521 . 1 . 1 47 47 PHE C C 13 176.209 0.002 . . . . . . A 47 PHE C . 34582 1 522 . 1 . 1 47 47 PHE CA C 13 58.481 0.053 . . . . . . A 47 PHE CA . 34582 1 523 . 1 . 1 47 47 PHE CB C 13 39.421 0.098 . . . . . . A 47 PHE CB . 34582 1 524 . 1 . 1 47 47 PHE N N 15 119.239 0.038 . . . . . . A 47 PHE N . 34582 1 525 . 1 . 1 48 48 GLU H H 1 8.104 0.003 . . . . . . A 48 GLU H . 34582 1 526 . 1 . 1 48 48 GLU HA H 1 4.188 0.009 . . . . . . A 48 GLU HA . 34582 1 527 . 1 . 1 48 48 GLU C C 13 176.885 0.005 . . . . . . A 48 GLU C . 34582 1 528 . 1 . 1 48 48 GLU CA C 13 57.432 0.032 . . . . . . A 48 GLU CA . 34582 1 529 . 1 . 1 48 48 GLU CB C 13 30.074 0.066 . . . . . . A 48 GLU CB . 34582 1 530 . 1 . 1 48 48 GLU CG C 13 36.018 0.0 . . . . . . A 48 GLU CG . 34582 1 531 . 1 . 1 48 48 GLU N N 15 120.557 0.125 . . . . . . A 48 GLU N . 34582 1 532 . 1 . 1 49 49 SER H H 1 8.101 0.006 . . . . . . A 49 SER H . 34582 1 533 . 1 . 1 49 49 SER HA H 1 4.382 0.003 . . . . . . A 49 SER HA . 34582 1 534 . 1 . 1 49 49 SER HB2 H 1 3.913 0.008 . . . . . . A 49 SER HB2 . 34582 1 535 . 1 . 1 49 49 SER C C 13 174.887 0.015 . . . . . . A 49 SER C . 34582 1 536 . 1 . 1 49 49 SER CA C 13 59.256 0.088 . . . . . . A 49 SER CA . 34582 1 537 . 1 . 1 49 49 SER CB C 13 63.87 0.036 . . . . . . A 49 SER CB . 34582 1 538 . 1 . 1 49 49 SER N N 15 115.339 0.043 . . . . . . A 49 SER N . 34582 1 539 . 1 . 1 50 50 GLU H H 1 8.211 0.015 . . . . . . A 50 GLU H . 34582 1 540 . 1 . 1 50 50 GLU HB2 H 1 1.984 0.001 . . . . . . A 50 GLU HB2 . 34582 1 541 . 1 . 1 50 50 GLU HB3 H 1 2.096 0.0 . . . . . . A 50 GLU HB3 . 34582 1 542 . 1 . 1 50 50 GLU HG2 H 1 2.324 0.0 . . . . . . A 50 GLU HG2 . 34582 1 543 . 1 . 1 50 50 GLU C C 13 176.394 0.007 . . . . . . A 50 GLU C . 34582 1 544 . 1 . 1 50 50 GLU CA C 13 56.726 0.051 . . . . . . A 50 GLU CA . 34582 1 545 . 1 . 1 50 50 GLU CB C 13 30.026 0.086 . . . . . . A 50 GLU CB . 34582 1 546 . 1 . 1 50 50 GLU CG C 13 35.745 0.0 . . . . . . A 50 GLU CG . 34582 1 547 . 1 . 1 50 50 GLU N N 15 121.785 0.107 . . . . . . A 50 GLU N . 34582 1 548 . 1 . 1 51 51 LEU H H 1 7.976 0.012 . . . . . . A 51 LEU H . 34582 1 549 . 1 . 1 51 51 LEU HA H 1 4.337 0.009 . . . . . . A 51 LEU HA . 34582 1 550 . 1 . 1 51 51 LEU HB2 H 1 1.61 0.005 . . . . . . A 51 LEU HB2 . 34582 1 551 . 1 . 1 51 51 LEU HB3 H 1 1.639 0.018 . . . . . . A 51 LEU HB3 . 34582 1 552 . 1 . 1 51 51 LEU HG H 1 1.624 0.007 . . . . . . A 51 LEU HG . 34582 1 553 . 1 . 1 51 51 LEU HD11 H 1 0.859 0.004 . . . . . . A 51 LEU HD11 . 34582 1 554 . 1 . 1 51 51 LEU HD12 H 1 0.859 0.004 . . . . . . A 51 LEU HD12 . 34582 1 555 . 1 . 1 51 51 LEU HD13 H 1 0.859 0.004 . . . . . . A 51 LEU HD13 . 34582 1 556 . 1 . 1 51 51 LEU HD21 H 1 0.906 0.009 . . . . . . A 51 LEU HD21 . 34582 1 557 . 1 . 1 51 51 LEU HD22 H 1 0.906 0.009 . . . . . . A 51 LEU HD22 . 34582 1 558 . 1 . 1 51 51 LEU HD23 H 1 0.906 0.009 . . . . . . A 51 LEU HD23 . 34582 1 559 . 1 . 1 51 51 LEU C C 13 176.913 0.003 . . . . . . A 51 LEU C . 34582 1 560 . 1 . 1 51 51 LEU CA C 13 55.113 0.089 . . . . . . A 51 LEU CA . 34582 1 561 . 1 . 1 51 51 LEU CB C 13 42.282 0.098 . . . . . . A 51 LEU CB . 34582 1 562 . 1 . 1 51 51 LEU CG C 13 26.889 0.076 . . . . . . A 51 LEU CG . 34582 1 563 . 1 . 1 51 51 LEU CD1 C 13 23.625 0.057 . . . . . . A 51 LEU CD1 . 34582 1 564 . 1 . 1 51 51 LEU CD2 C 13 25.081 0.034 . . . . . . A 51 LEU CD2 . 34582 1 565 . 1 . 1 51 51 LEU N N 15 122.122 0.063 . . . . . . A 51 LEU N . 34582 1 566 . 1 . 1 52 52 LYS H H 1 8.108 0.01 . . . . . . A 52 LYS H . 34582 1 567 . 1 . 1 52 52 LYS HA H 1 4.443 0.002 . . . . . . A 52 LYS HA . 34582 1 568 . 1 . 1 52 52 LYS HB2 H 1 1.795 0.005 . . . . . . A 52 LYS HB2 . 34582 1 569 . 1 . 1 52 52 LYS HB3 H 1 1.912 0.0 . . . . . . A 52 LYS HB3 . 34582 1 570 . 1 . 1 52 52 LYS HG2 H 1 1.453 0.001 . . . . . . A 52 LYS HG2 . 34582 1 571 . 1 . 1 52 52 LYS HE2 H 1 2.958 0.0 . . . . . . A 52 LYS HE2 . 34582 1 572 . 1 . 1 52 52 LYS C C 13 175.855 0.0 . . . . . . A 52 LYS C . 34582 1 573 . 1 . 1 52 52 LYS CA C 13 56.15 0.049 . . . . . . A 52 LYS CA . 34582 1 574 . 1 . 1 52 52 LYS CB C 13 33.032 0.053 . . . . . . A 52 LYS CB . 34582 1 575 . 1 . 1 52 52 LYS CG C 13 24.593 0.0 . . . . . . A 52 LYS CG . 34582 1 576 . 1 . 1 52 52 LYS CD C 13 29.049 0.0 . . . . . . A 52 LYS CD . 34582 1 577 . 1 . 1 52 52 LYS CE C 13 42.306 0.0 . . . . . . A 52 LYS CE . 34582 1 578 . 1 . 1 52 52 LYS N N 15 122.779 0.026 . . . . . . A 52 LYS N . 34582 1 579 . 1 . 1 53 53 THR H H 1 7.723 0.003 . . . . . . A 53 THR H . 34582 1 580 . 1 . 1 53 53 THR HA H 1 4.176 0.006 . . . . . . A 53 THR HA . 34582 1 581 . 1 . 1 53 53 THR HB H 1 4.258 0.0 . . . . . . A 53 THR HB . 34582 1 582 . 1 . 1 53 53 THR HG21 H 1 1.174 0.003 . . . . . . A 53 THR HG21 . 34582 1 583 . 1 . 1 53 53 THR HG22 H 1 1.174 0.003 . . . . . . A 53 THR HG22 . 34582 1 584 . 1 . 1 53 53 THR HG23 H 1 1.174 0.003 . . . . . . A 53 THR HG23 . 34582 1 585 . 1 . 1 53 53 THR C C 13 179.2 0.0 . . . . . . A 53 THR C . 34582 1 586 . 1 . 1 53 53 THR CA C 13 63.071 0.101 . . . . . . A 53 THR CA . 34582 1 587 . 1 . 1 53 53 THR CB C 13 70.668 0.075 . . . . . . A 53 THR CB . 34582 1 588 . 1 . 1 53 53 THR CG2 C 13 21.828 0.119 . . . . . . A 53 THR CG2 . 34582 1 589 . 1 . 1 53 53 THR N N 15 120.585 0.033 . . . . . . A 53 THR N . 34582 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 34582 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '3D 1H-13C 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 #CYANAFORMAT HhC 1 0.720 0.729 23.114 1 T 1.688e+09 0.00e+00 a 0 - - - 2 0.722 1.675 23.114 1 T 4.616e+07 0.00e+00 a 0 - - - 3 0.722 4.094 23.114 1 T 5.336e+07 0.00e+00 a 0 - - - 4 0.737 0.740 25.615 1 T 1.300e+09 0.00e+00 a 0 - - - 5 0.738 1.388 25.615 1 T 2.516e+07 0.00e+00 a 0 - - - 6 0.737 1.657 25.615 1 T 3.143e+07 0.00e+00 a 0 - - - 7 0.920 0.921 21.238 1 T 2.630e+09 0.00e+00 a 0 - - - 8 0.918 2.284 21.238 1 T 1.044e+08 0.00e+00 a 0 - - - 9 0.924 3.609 21.238 1 T 7.493e+07 0.00e+00 a 0 - - - 10 0.917 8.541 21.238 1 T 3.124e+07 0.00e+00 a 0 - - - 11 1.001 1.001 21.238 1 T 3.888e+09 0.00e+00 a 0 - - - 12 0.999 2.255 21.238 1 T 1.440e+08 0.00e+00 a 0 - - - 13 0.999 1.898 21.238 1 T 3.654e+07 0.00e+00 a 0 - - - 14 1.002 1.574 21.238 1 T 5.086e+07 0.00e+00 a 0 - - - 15 0.999 1.387 21.238 1 T 6.489e+07 0.00e+00 a 0 - - - 16 1.062 1.059 23.114 1 T 1.740e+09 0.00e+00 a 0 - - - 17 1.061 1.456 23.114 1 T 3.383e+07 0.00e+00 a 0 - - - 18 1.060 1.627 23.114 1 T 2.334e+07 0.00e+00 a 0 - - - 19 1.061 2.250 23.114 1 T 8.263e+07 0.00e+00 a 0 - - - 20 1.061 3.611 23.114 1 T 8.802e+07 0.00e+00 a 0 - - - 21 1.060 8.568 23.114 1 T 6.167e+07 0.00e+00 a 0 - - - 22 1.135 8.604 23.114 1 T 5.557e+07 0.00e+00 a 0 - - - 23 1.133 7.797 23.114 1 T 4.629e+07 0.00e+00 a 0 - - - 24 1.132 3.931 23.114 1 T 9.215e+07 0.00e+00 a 0 - - - 25 1.131 3.621 23.114 1 T 6.900e+07 0.00e+00 a 0 - - - 26 1.132 4.312 23.114 1 T 1.710e+07 0.00e+00 a 0 - - - 27 1.135 2.301 23.114 1 T 1.404e+08 0.00e+00 a 0 - - - 28 1.133 1.140 23.114 1 T 3.070e+09 0.00e+00 a 0 - - - 29 1.133 1.506 23.114 1 T 7.094e+07 0.00e+00 a 0 - - - 30 1.133 1.714 23.114 1 T 3.079e+07 0.00e+00 a 0 - - - 31 1.133 1.922 23.114 1 T 3.439e+07 0.00e+00 a 0 - - - 32 1.041 1.053 21.863 1 T 2.391e+09 0.00e+00 a 0 - - - 33 1.041 2.240 21.863 1 T 7.766e+07 0.00e+00 a 0 - - - 34 1.043 3.945 21.863 1 T 6.243e+07 0.00e+00 a 0 - - - 35 1.040 8.297 21.863 1 T 3.297e+07 0.00e+00 a 0 - - - 36 1.257 4.286 21.863 1 T 8.805e+07 0.00e+00 a 0 - - - 37 1.257 1.264 21.863 1 T 2.217e+09 0.00e+00 a 0 - - - 38 0.951 2.011 17.486 1 T 7.668e+07 0.00e+00 a 0 - - - 39 0.952 4.033 17.486 1 T 5.044e+07 0.00e+00 a 0 - - - 40 0.954 0.949 17.486 1 T 2.411e+09 0.00e+00 a 0 - - - 41 0.928 4.019 17.486 1 T 4.676e+07 0.00e+00 a 0 - - - 42 0.927 4.429 17.486 1 T 1.322e+07 0.00e+00 a 0 - - - 43 0.927 2.013 17.486 1 T 7.632e+07 0.00e+00 a 0 - - - 44 0.898 1.988 16.861 1 T 8.332e+07 0.00e+00 a 0 - - - 45 0.899 0.904 16.861 1 T 1.650e+09 0.00e+00 a 0 - - - 46 0.926 0.924 17.486 1 T 2.174e+09 0.00e+00 a 0 - - - 47 0.867 0.868 13.110 1 T 2.548e+09 0.00e+00 a 0 - - - 48 0.831 0.831 13.110 1 T 1.768e+09 0.00e+00 a 0 - - - 49 0.865 1.192 13.309 1 T 8.865e+07 0.00e+00 a 0 - - - 50 0.834 1.193 13.265 1 T 6.790e+07 0.00e+00 a 0 - - - 51 0.829 1.612 13.260 1 T 5.940e+07 0.00e+00 a 0 - - - 52 0.857 1.924 13.278 1 T 1.080e+08 0.00e+00 a 0 - - - 53 0.873 1.711 13.442 1 T 5.828e+07 0.00e+00 a 0 - - - 54 0.828 4.409 13.275 1 T 1.580e+07 0.00e+00 a 0 - - - 55 0.856 4.033 13.314 1 T 3.274e+07 0.00e+00 a 0 - - - 56 0.857 3.556 13.230 1 T 1.711e+07 0.00e+00 a 0 - - - 57 0.861 8.086 13.265 1 T 1.419e+07 0.00e+00 a 0 - - - 58 1.567 4.021 18.011 1 T 1.730e+08 0.00e+00 a 0 - - - 59 1.562 3.696 18.224 1 T 3.265e+07 0.00e+00 a 0 - - - 60 1.566 4.395 18.191 1 T 1.410e+07 0.00e+00 a 0 - - - 61 1.508 3.979 18.093 1 T 9.574e+07 0.00e+00 a 0 - - - 62 1.452 3.981 18.026 1 T 1.142e+08 0.00e+00 a 0 - - - 63 1.477 4.280 18.872 1 T 7.854e+07 0.00e+00 a 0 - - - 64 1.422 4.197 18.768 1 T 8.632e+07 0.00e+00 a 0 - - - 65 1.566 1.566 18.049 1 T 2.167e+09 0.00e+00 a 0 - - - 66 1.522 1.523 19.443 1 T 2.998e+09 0.00e+00 a 0 - - - 67 1.477 1.477 18.809 1 T 2.248e+09 0.00e+00 a 0 - - - 69 1.423 1.424 18.745 1 T 2.196e+09 0.00e+00 a 0 - - - 70 1.509 1.513 18.112 1 T 2.085e+09 0.00e+00 a 0 - - - 71 1.453 1.457 17.486 1 T 1.394e+09 0.00e+00 a 0 - - - 72 1.562 7.823 18.181 1 T 3.605e+07 0.00e+00 a 0 - - - 73 1.567 8.449 18.050 1 T 1.059e+08 0.00e+00 a 0 - - - 74 1.510 7.754 18.103 1 T 2.748e+07 0.00e+00 a 0 - - - 75 1.507 8.482 18.087 1 T 7.365e+07 0.00e+00 a 0 - - - 76 1.478 8.144 18.859 1 T 5.139e+07 0.00e+00 a 0 - - - 77 1.423 8.188 18.749 1 T 4.186e+07 0.00e+00 a 0 - - - 78 1.451 8.631 18.034 1 T 6.603e+07 0.00e+00 a 0 - - - 79 1.570 7.387 17.777 1 T 1.669e+07 0.00e+00 a 0 - - - 80 1.080 1.054 29.503 1 T 8.490e+07 0.00e+00 a 0 - - - 81 1.077 1.910 29.527 1 T 5.655e+07 0.00e+00 a 0 - - - 82 1.080 3.565 29.497 1 T 1.266e+07 0.00e+00 a 0 - - - 83 1.074 8.107 29.426 1 T 7.818e+06 0.00e+00 a 0 - - - 84 1.213 4.033 28.229 1 T 2.422e+07 0.00e+00 a 0 - - - 85 1.211 2.008 28.300 1 T 1.867e+07 0.00e+00 a 0 - - - 86 1.211 1.651 28.250 1 T 1.189e+08 0.00e+00 a 0 - - - 87 1.213 1.214 28.258 1 T 3.235e+08 0.00e+00 a 0 - - - 88 1.212 0.877 28.252 1 T 6.229e+07 0.00e+00 a 0 - - - 89 1.223 8.160 28.147 1 T 9.827e+06 0.00e+00 a 0 - - - 90 1.206 8.163 28.308 1 T 1.196e+07 0.00e+00 a 0 - - - 91 1.465 1.470 26.900 1 T 3.205e+08 0.00e+00 a 0 - - - 92 1.610 0.862 28.178 1 T 3.118e+07 0.00e+00 a 0 - - - 93 1.614 1.212 28.207 1 T 6.890e+07 0.00e+00 a 0 - - - 94 1.612 1.631 28.237 1 T 2.057e+08 0.00e+00 a 0 - - - 95 1.598 4.016 28.329 1 T 7.247e+06 0.00e+00 a 0 - - - 96 1.609 8.118 28.270 1 T 1.357e+07 0.00e+00 a 0 - - - 97 2.411 1.991 31.517 1 T 8.488e+07 0.00e+00 a 0 - - - 98 2.409 2.408 31.539 1 T 1.397e+08 0.00e+00 a 0 - - - 99 2.410 3.752 31.546 1 T 8.118e+06 0.00e+00 a 0 - - - 100 2.410 4.421 31.603 1 T 2.815e+07 0.00e+00 a 0 - - - 101 2.409 8.029 31.469 1 T 5.661e+06 0.00e+00 a 0 - - - 102 2.340 2.337 31.838 1 T 3.113e+08 0.00e+00 a 0 - - - 103 2.349 3.840 31.915 1 T 1.816e+07 0.00e+00 a 0 - - - 104 2.351 4.427 32.099 1 T 3.350e+07 0.00e+00 a 0 - - - 105 2.316 1.931 31.260 1 T 8.457e+07 0.00e+00 a 0 - - - 106 2.323 2.321 31.425 1 T 3.331e+08 0.00e+00 a 0 - - - 107 2.317 3.905 31.271 1 T 2.688e+07 0.00e+00 a 0 - - - 108 2.315 4.255 31.302 1 T 2.793e+07 0.00e+00 a 0 - - - 109 2.314 8.501 31.161 1 T 1.061e+07 0.00e+00 a 0 - - - 110 2.313 8.112 31.486 1 T 1.124e+07 0.00e+00 a 0 - - - 111 2.327 7.783 31.458 1 T 2.146e+07 0.00e+00 a 0 - - - 112 2.333 8.100 31.459 1 T 1.226e+07 0.00e+00 a 0 - - - 113 2.236 8.559 31.259 1 T 3.562e+07 0.00e+00 a 0 - - - 114 2.237 3.588 31.346 1 T 2.285e+07 0.00e+00 a 0 - - - 115 2.230 2.238 31.720 1 T 2.409e+08 0.00e+00 a 0 - - - 116 2.232 0.985 31.516 1 T 8.015e+07 0.00e+00 a 0 - - - 117 2.320 0.973 31.299 1 T 4.864e+07 0.00e+00 a 0 - - - 118 2.207 2.210 32.492 1 T 1.918e+08 0.00e+00 a 0 - - - 119 2.199 3.929 32.156 1 T 1.481e+07 0.00e+00 a 0 - - - 120 2.206 8.286 32.492 1 T 1.438e+07 0.00e+00 a 0 - - - 121 2.284 1.000 28.741 1 T 1.677e+07 0.00e+00 a 0 - - - 122 2.287 1.949 28.573 1 T 6.880e+07 0.00e+00 a 0 - - - 123 2.287 2.299 28.811 1 T 1.805e+08 0.00e+00 a 0 - - - 124 2.287 3.877 28.991 1 T 4.333e+07 0.00e+00 a 0 - - - 125 2.288 4.248 28.677 1 T 6.848e+06 0.00e+00 a 0 - - - 126 2.284 8.547 28.741 1 T 1.194e+07 0.00e+00 a 0 - - - 127 2.368 8.440 29.357 1 T 1.527e+07 0.00e+00 a 0 - - - 128 2.363 3.945 29.218 1 T 9.822e+06 0.00e+00 a 0 - - - 129 2.374 2.354 29.324 1 T 6.100e+07 0.00e+00 a 0 - - - 130 2.368 1.913 29.329 1 T 2.505e+07 0.00e+00 a 0 - - - 131 2.368 2.621 29.366 1 T 1.442e+07 0.00e+00 a 0 - - - 132 2.037 3.777 27.868 1 T 2.533e+07 0.00e+00 a 0 - - - 133 2.033 4.412 28.040 1 T 1.275e+07 0.00e+00 a 0 - 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- - 154 2.983 3.360 40.070 1 T 8.422e+07 0.00e+00 a 0 - - - 155 3.368 3.389 39.934 1 T 1.016e+08 0.00e+00 a 0 - - - 156 3.368 2.971 40.104 1 T 7.061e+07 0.00e+00 a 0 - - - 157 4.341 4.363 44.175 1 T 9.066e+07 0.00e+00 a 0 - - - 158 4.347 4.027 44.158 1 T 6.197e+07 0.00e+00 a 0 - - - 159 4.363 3.052 44.008 1 T -1.998e+06 0.00e+00 a 0 - - - 160 4.335 3.048 44.011 1 T -2.605e+06 0.00e+00 a 0 - - - 161 4.347 8.570 44.283 1 T 1.698e+07 0.00e+00 a 0 - - - 162 4.016 4.357 44.360 1 T 9.226e+07 0.00e+00 a 0 - - - 163 4.022 4.026 44.105 1 T 1.533e+08 0.00e+00 a 0 - - - 164 4.016 8.433 44.420 1 T 2.577e+07 0.00e+00 a 0 - - - 165 4.013 7.852 45.898 1 T 9.717e+06 0.00e+00 a 0 - - - 166 4.016 8.320 45.666 1 T 1.804e+07 0.00e+00 a 0 - - - 167 4.014 3.984 45.850 1 T 3.848e+08 0.00e+00 a 0 - - - 168 3.859 3.931 45.843 1 T 3.382e+08 0.00e+00 a 0 - - - 170 3.861 7.856 45.781 1 T 1.133e+07 0.00e+00 a 0 - - - 172 3.860 8.330 45.777 1 T 1.688e+07 0.00e+00 a 0 - - - 173 4.018 3.059 44.105 1 T -7.680e+05 0.00e+00 a 0 - 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- - 264 3.612 7.815 66.852 1 T 2.350e+07 0.00e+00 a 0 - - - 265 3.608 8.552 66.852 1 T 3.073e+07 0.00e+00 a 0 - - - ; 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 34582 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _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 0 _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 #CYANAFORMAT HhN 1 8.457 8.458 104.938 1 T 1.262e+08 0.00e+00 a 0 - 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