data_30603 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30603 _Entry.Title ; Solution structure of VEK50 in the bound form with plasminogen kringle 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-25 _Entry.Accession_date 2019-04-25 _Entry.Last_release_date 2019-05-03 _Entry.Original_release_date 2019-05-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30603 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 Y. Yuan Y. . . . 30603 2 F. Castellino F. J. . . 30603 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30603 'Plasminogen binding peptide' . 30603 'blood clotting' . 30603 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30603 spectral_peak_list 1 30603 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 30603 '15N chemical shifts' 50 30603 '1H chemical shifts' 268 30603 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 . . 2019-07-18 . original BMRB . 30603 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OQ9 . 30603 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30603 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structural model of the complex of the binding regions of human plasminogen with its M-protein receptor from Streptococcal pyogenes ; _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 Y. Yuan Y. . . . 30603 1 2 V. Ploplis V. A. . . 30603 1 3 S. Lee S. W. . . 30603 1 4 F. Castellino F. J. . . 30603 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30603 _Assembly.ID 1 _Assembly.Name 'M protein' _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 . . . . . . 30603 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30603 _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 ; GSVEKLTADAELQRLKNERH EEAELERLKSERHDHDKKEA ERKALEDKLADY ; _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 'residues 85-133' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6173.791 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30603 1 2 . SER . 30603 1 3 . VAL . 30603 1 4 . GLU . 30603 1 5 . LYS . 30603 1 6 . LEU . 30603 1 7 . THR . 30603 1 8 . ALA . 30603 1 9 . ASP . 30603 1 10 . ALA . 30603 1 11 . GLU . 30603 1 12 . LEU . 30603 1 13 . GLN . 30603 1 14 . ARG . 30603 1 15 . LEU . 30603 1 16 . LYS . 30603 1 17 . ASN . 30603 1 18 . GLU . 30603 1 19 . ARG . 30603 1 20 . HIS . 30603 1 21 . GLU . 30603 1 22 . GLU . 30603 1 23 . ALA . 30603 1 24 . GLU . 30603 1 25 . LEU . 30603 1 26 . GLU . 30603 1 27 . ARG . 30603 1 28 . LEU . 30603 1 29 . LYS . 30603 1 30 . SER . 30603 1 31 . GLU . 30603 1 32 . ARG . 30603 1 33 . HIS . 30603 1 34 . ASP . 30603 1 35 . HIS . 30603 1 36 . ASP . 30603 1 37 . LYS . 30603 1 38 . LYS . 30603 1 39 . GLU . 30603 1 40 . ALA . 30603 1 41 . GLU . 30603 1 42 . ARG . 30603 1 43 . LYS . 30603 1 44 . ALA . 30603 1 45 . LEU . 30603 1 46 . GLU . 30603 1 47 . ASP . 30603 1 48 . LYS . 30603 1 49 . LEU . 30603 1 50 . ALA . 30603 1 51 . ASP . 30603 1 52 . TYR . 30603 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30603 1 . SER 2 2 30603 1 . VAL 3 3 30603 1 . GLU 4 4 30603 1 . LYS 5 5 30603 1 . LEU 6 6 30603 1 . THR 7 7 30603 1 . ALA 8 8 30603 1 . ASP 9 9 30603 1 . ALA 10 10 30603 1 . GLU 11 11 30603 1 . LEU 12 12 30603 1 . GLN 13 13 30603 1 . ARG 14 14 30603 1 . LEU 15 15 30603 1 . LYS 16 16 30603 1 . ASN 17 17 30603 1 . GLU 18 18 30603 1 . ARG 19 19 30603 1 . HIS 20 20 30603 1 . GLU 21 21 30603 1 . GLU 22 22 30603 1 . ALA 23 23 30603 1 . GLU 24 24 30603 1 . LEU 25 25 30603 1 . GLU 26 26 30603 1 . ARG 27 27 30603 1 . LEU 28 28 30603 1 . LYS 29 29 30603 1 . SER 30 30 30603 1 . GLU 31 31 30603 1 . ARG 32 32 30603 1 . HIS 33 33 30603 1 . ASP 34 34 30603 1 . HIS 35 35 30603 1 . ASP 36 36 30603 1 . LYS 37 37 30603 1 . LYS 38 38 30603 1 . GLU 39 39 30603 1 . ALA 40 40 30603 1 . GLU 41 41 30603 1 . ARG 42 42 30603 1 . LYS 43 43 30603 1 . ALA 44 44 30603 1 . LEU 45 45 30603 1 . GLU 46 46 30603 1 . ASP 47 47 30603 1 . LYS 48 48 30603 1 . LEU 49 49 30603 1 . ALA 50 50 30603 1 . ASP 51 51 30603 1 . TYR 52 52 30603 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 30603 _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 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes . . . . . . . . . . . 'pam, emm' . 30603 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 30603 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . Plasmid . . pET15b . . . 30603 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30603 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-99% 13C; U-99% 15N] VEK50, 1.5 mM Kringle 2, 2 ug/mL DSS, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL sodium azide, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 VEK50 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30603 1 2 'Kringle 2' 'natural abundance' . . . . . . 1.5 . . mM 0.1 . . . 30603 1 3 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30603 1 4 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30603 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30603 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 30603 _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 30603 1 pH 6.8 . pH 30603 1 pressure 1 . atm 30603 1 temperature 298 . K 30603 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30603 _Software.ID 1 _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' . . 30603 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30603 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30603 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30603 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30603 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30603 _Software.ID 3 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30603 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30603 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30603 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30603 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30603 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30603 _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 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30603 _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 . 800 . . . 30603 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 30603 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30603 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 30603 _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 0.25144953 . . . . . 30603 1 H 1 DSS protons . . . . ppm 0 internal direct 1 . . . . . 30603 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 30603 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 30603 _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' . . . 30603 1 2 '3D CBCA(CO)NH' . . . 30603 1 3 '3D C(CO)NH' . . . 30603 1 4 '3D HNCO' . . . 30603 1 5 '3D HNCA' . . . 30603 1 6 '3D HNCACB' . . . 30603 1 7 '3D HBHA(CO)NH' . . . 30603 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HB2 H 1 3.913 0.02 1.000 2 . . . . A 2 SER HB2 . 30603 1 2 . 1 1 2 2 SER HB3 H 1 3.913 0.02 1.000 2 . . . . A 2 SER HB3 . 30603 1 3 . 1 1 2 2 SER CA C 13 58.361 0.20 1.000 1 . . . . A 2 SER CA . 30603 1 4 . 1 1 2 2 SER CB C 13 63.803 0.20 1.000 1 . . . . A 2 SER CB . 30603 1 5 . 1 1 3 3 VAL H H 1 8.218 0.02 1.000 1 . . . . A 3 VAL H . 30603 1 6 . 1 1 3 3 VAL HA H 1 4.169 0.02 0.654 1 . . . . A 3 VAL HA . 30603 1 7 . 1 1 3 3 VAL HB H 1 2.141 0.02 1.000 1 . . . . A 3 VAL HB . 30603 1 8 . 1 1 3 3 VAL HG11 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG11 . 30603 1 9 . 1 1 3 3 VAL HG12 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG12 . 30603 1 10 . 1 1 3 3 VAL HG13 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG13 . 30603 1 11 . 1 1 3 3 VAL HG21 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG21 . 30603 1 12 . 1 1 3 3 VAL HG22 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG22 . 30603 1 13 . 1 1 3 3 VAL HG23 H 1 0.972 0.02 1.000 2 . . . . A 3 VAL HG23 . 30603 1 14 . 1 1 3 3 VAL C C 13 176.373 0.20 1.000 1 . . . . A 3 VAL C . 30603 1 15 . 1 1 3 3 VAL CA C 13 62.680 0.20 1.000 1 . . . . A 3 VAL CA . 30603 1 16 . 1 1 3 3 VAL CB C 13 32.353 0.20 1.000 1 . . . . A 3 VAL CB . 30603 1 17 . 1 1 3 3 VAL CG1 C 13 20.900 0.20 0.436 2 . . . . A 3 VAL CG1 . 30603 1 18 . 1 1 3 3 VAL CG2 C 13 20.600 0.20 1.000 2 . . . . A 3 VAL CG2 . 30603 1 19 . 1 1 3 3 VAL N N 15 122.267 0.20 1.000 1 . . . . A 3 VAL N . 30603 1 20 . 1 1 4 4 GLU H H 1 8.420 0.02 1.000 1 . . . . A 4 GLU H . 30603 1 21 . 1 1 4 4 GLU HA H 1 4.279 0.02 1.000 1 . . . . A 4 GLU HA . 30603 1 22 . 1 1 4 4 GLU HB2 H 1 2.067 0.02 0.508 2 . . . . A 4 GLU HB2 . 30603 1 23 . 1 1 4 4 GLU HB3 H 1 2.060 0.02 0.421 2 . . . . A 4 GLU HB3 . 30603 1 24 . 1 1 4 4 GLU HG2 H 1 2.325 0.02 1.000 2 . . . . A 4 GLU HG2 . 30603 1 25 . 1 1 4 4 GLU HG3 H 1 2.325 0.02 1.000 2 . . . . A 4 GLU HG3 . 30603 1 26 . 1 1 4 4 GLU C C 13 176.438 0.20 1.000 1 . . . . A 4 GLU C . 30603 1 27 . 1 1 4 4 GLU CA C 13 56.805 0.20 1.000 1 . . . . A 4 GLU CA . 30603 1 28 . 1 1 4 4 GLU CB C 13 30.126 0.20 1.000 1 . . . . A 4 GLU CB . 30603 1 29 . 1 1 4 4 GLU CG C 13 36.216 0.20 1.000 1 . . . . A 4 GLU CG . 30603 1 30 . 1 1 4 4 GLU N N 15 125.081 0.20 1.000 1 . . . . A 4 GLU N . 30603 1 31 . 1 1 5 5 LYS H H 1 7.987 0.02 1.000 1 . . . . A 5 LYS H . 30603 1 32 . 1 1 5 5 LYS HA H 1 4.353 0.02 0.329 1 . . . . A 5 LYS HA . 30603 1 33 . 1 1 5 5 LYS HB2 H 1 1.822 0.02 0.508 2 . . . . A 5 LYS HB2 . 30603 1 34 . 1 1 5 5 LYS HB3 H 1 1.822 0.02 0.421 2 . . . . A 5 LYS HB3 . 30603 1 35 . 1 1 5 5 LYS HG2 H 1 1.309 0.02 1.000 2 . . . . A 5 LYS HG2 . 30603 1 36 . 1 1 5 5 LYS HG3 H 1 1.309 0.02 1.000 2 . . . . A 5 LYS HG3 . 30603 1 37 . 1 1 5 5 LYS C C 13 176.303 0.20 1.000 1 . . . . A 5 LYS C . 30603 1 38 . 1 1 5 5 LYS CA C 13 56.130 0.20 1.000 1 . . . . A 5 LYS CA . 30603 1 39 . 1 1 5 5 LYS CB C 13 32.467 0.20 1.000 1 . . . . A 5 LYS CB . 30603 1 40 . 1 1 5 5 LYS CG C 13 24.100 0.20 1.000 1 . . . . A 5 LYS CG . 30603 1 41 . 1 1 5 5 LYS N N 15 122.686 0.20 1.000 1 . . . . A 5 LYS N . 30603 1 42 . 1 1 6 6 LEU H H 1 8.143 0.02 1.000 1 . . . . A 6 LEU H . 30603 1 43 . 1 1 6 6 LEU HA H 1 4.372 0.02 0.586 1 . . . . A 6 LEU HA . 30603 1 44 . 1 1 6 6 LEU HB2 H 1 1.670 0.02 1.000 2 . . . . A 6 LEU HB2 . 30603 1 45 . 1 1 6 6 LEU HB3 H 1 1.670 0.02 1.000 2 . . . . A 6 LEU HB3 . 30603 1 46 . 1 1 6 6 LEU HG H 1 1.670 0.02 0.832 1 . . . . A 6 LEU HG . 30603 1 47 . 1 1 6 6 LEU HD11 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD11 . 30603 1 48 . 1 1 6 6 LEU HD12 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD12 . 30603 1 49 . 1 1 6 6 LEU HD13 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD13 . 30603 1 50 . 1 1 6 6 LEU HD21 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD21 . 30603 1 51 . 1 1 6 6 LEU HD22 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD22 . 30603 1 52 . 1 1 6 6 LEU HD23 H 1 0.929 0.02 1.000 2 . . . . A 6 LEU HD23 . 30603 1 53 . 1 1 6 6 LEU C C 13 176.115 0.20 0.971 1 . . . . A 6 LEU C . 30603 1 54 . 1 1 6 6 LEU CA C 13 55.159 0.20 1.000 1 . . . . A 6 LEU CA . 30603 1 55 . 1 1 6 6 LEU CB C 13 42.143 0.20 1.000 1 . . . . A 6 LEU CB . 30603 1 56 . 1 1 6 6 LEU CG C 13 26.638 0.20 1.000 1 . . . . A 6 LEU CG . 30603 1 57 . 1 1 6 6 LEU CD1 C 13 23.400 0.20 0.884 2 . . . . A 6 LEU CD1 . 30603 1 58 . 1 1 6 6 LEU CD2 C 13 23.135 0.20 0.888 2 . . . . A 6 LEU CD2 . 30603 1 59 . 1 1 6 6 LEU N N 15 124.190 0.20 1.000 1 . . . . A 6 LEU N . 30603 1 60 . 1 1 7 7 THR H H 1 7.670 0.02 0.971 1 . . . . A 7 THR H . 30603 1 61 . 1 1 7 7 THR C C 13 172.243 0.20 0.846 1 . . . . A 7 THR C . 30603 1 62 . 1 1 7 7 THR CA C 13 57.800 0.20 0.846 1 . . . . A 7 THR CA . 30603 1 63 . 1 1 7 7 THR N N 15 110.380 0.20 0.971 1 . . . . A 7 THR N . 30603 1 64 . 1 1 8 8 ALA H H 1 8.660 0.02 0.999 1 . . . . A 8 ALA H . 30603 1 65 . 1 1 8 8 ALA HA H 1 4.351 0.02 1.000 1 . . . . A 8 ALA HA . 30603 1 66 . 1 1 8 8 ALA HB1 H 1 1.375 0.02 1.000 1 . . . . A 8 ALA HB1 . 30603 1 67 . 1 1 8 8 ALA HB2 H 1 1.375 0.02 1.000 1 . . . . A 8 ALA HB2 . 30603 1 68 . 1 1 8 8 ALA HB3 H 1 1.375 0.02 1.000 1 . . . . A 8 ALA HB3 . 30603 1 69 . 1 1 8 8 ALA C C 13 176.279 0.20 0.999 1 . . . . A 8 ALA C . 30603 1 70 . 1 1 8 8 ALA CA C 13 52.911 0.20 1.000 1 . . . . A 8 ALA CA . 30603 1 71 . 1 1 8 8 ALA CB C 13 18.728 0.20 1.000 1 . . . . A 8 ALA CB . 30603 1 72 . 1 1 8 8 ALA N N 15 124.790 0.20 0.999 1 . . . . A 8 ALA N . 30603 1 73 . 1 1 9 9 ASP H H 1 7.851 0.02 0.999 1 . . . . A 9 ASP H . 30603 1 74 . 1 1 9 9 ASP HA H 1 4.207 0.02 1.000 1 . . . . A 9 ASP HA . 30603 1 75 . 1 1 9 9 ASP HB2 H 1 2.654 0.02 1.000 2 . . . . A 9 ASP HB2 . 30603 1 76 . 1 1 9 9 ASP HB3 H 1 2.654 0.02 1.000 2 . . . . A 9 ASP HB3 . 30603 1 77 . 1 1 9 9 ASP CA C 13 57.223 0.20 1.000 1 . . . . A 9 ASP CA . 30603 1 78 . 1 1 9 9 ASP CB C 13 42.109 0.20 0.262 1 . . . . A 9 ASP CB . 30603 1 79 . 1 1 9 9 ASP N N 15 117.351 0.20 0.999 1 . . . . A 9 ASP N . 30603 1 80 . 1 1 10 10 ALA H H 1 8.007 0.02 0.999 1 . . . . A 10 ALA H . 30603 1 81 . 1 1 10 10 ALA HA H 1 4.271 0.02 1.000 1 . . . . A 10 ALA HA . 30603 1 82 . 1 1 10 10 ALA HB1 H 1 1.469 0.02 1.000 1 . . . . A 10 ALA HB1 . 30603 1 83 . 1 1 10 10 ALA HB2 H 1 1.469 0.02 1.000 1 . . . . A 10 ALA HB2 . 30603 1 84 . 1 1 10 10 ALA HB3 H 1 1.469 0.02 1.000 1 . . . . A 10 ALA HB3 . 30603 1 85 . 1 1 10 10 ALA C C 13 178.069 0.20 0.999 1 . . . . A 10 ALA C . 30603 1 86 . 1 1 10 10 ALA CA C 13 52.911 0.20 1.000 1 . . . . A 10 ALA CA . 30603 1 87 . 1 1 10 10 ALA CB C 13 18.728 0.20 1.000 1 . . . . A 10 ALA CB . 30603 1 88 . 1 1 10 10 ALA N N 15 123.752 0.20 0.999 1 . . . . A 10 ALA N . 30603 1 89 . 1 1 11 11 GLU H H 1 7.980 0.02 0.999 1 . . . . A 11 GLU H . 30603 1 90 . 1 1 11 11 GLU HA H 1 4.062 0.02 1.000 1 . . . . A 11 GLU HA . 30603 1 91 . 1 1 11 11 GLU HB2 H 1 2.220 0.02 0.849 2 . . . . A 11 GLU HB2 . 30603 1 92 . 1 1 11 11 GLU HB3 H 1 2.220 0.02 0.636 2 . . . . A 11 GLU HB3 . 30603 1 93 . 1 1 11 11 GLU HG2 H 1 2.295 0.02 0.708 2 . . . . A 11 GLU HG2 . 30603 1 94 . 1 1 11 11 GLU HG3 H 1 2.290 0.02 0.075 2 . . . . A 11 GLU HG3 . 30603 1 95 . 1 1 11 11 GLU C C 13 176.711 0.20 1.000 1 . . . . A 11 GLU C . 30603 1 96 . 1 1 11 11 GLU CA C 13 56.726 0.20 1.000 1 . . . . A 11 GLU CA . 30603 1 97 . 1 1 11 11 GLU CB C 13 29.907 0.20 1.000 1 . . . . A 11 GLU CB . 30603 1 98 . 1 1 11 11 GLU N N 15 119.225 0.20 0.999 1 . . . . A 11 GLU N . 30603 1 99 . 1 1 12 12 LEU H H 1 7.704 0.02 1.000 1 . . . . A 12 LEU H . 30603 1 100 . 1 1 12 12 LEU HA H 1 4.366 0.02 1.000 1 . . . . A 12 LEU HA . 30603 1 101 . 1 1 12 12 LEU HB2 H 1 1.698 0.02 1.000 2 . . . . A 12 LEU HB2 . 30603 1 102 . 1 1 12 12 LEU HB3 H 1 1.698 0.02 0.425 2 . . . . A 12 LEU HB3 . 30603 1 103 . 1 1 12 12 LEU HG H 1 1.698 0.02 0.887 1 . . . . A 12 LEU HG . 30603 1 104 . 1 1 12 12 LEU HD11 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD11 . 30603 1 105 . 1 1 12 12 LEU HD12 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD12 . 30603 1 106 . 1 1 12 12 LEU HD13 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD13 . 30603 1 107 . 1 1 12 12 LEU HD21 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD21 . 30603 1 108 . 1 1 12 12 LEU HD22 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD22 . 30603 1 109 . 1 1 12 12 LEU HD23 H 1 0.915 0.02 1.000 2 . . . . A 12 LEU HD23 . 30603 1 110 . 1 1 12 12 LEU C C 13 176.469 0.20 1.000 1 . . . . A 12 LEU C . 30603 1 111 . 1 1 12 12 LEU CA C 13 55.186 0.20 1.000 1 . . . . A 12 LEU CA . 30603 1 112 . 1 1 12 12 LEU CB C 13 42.410 0.20 1.000 1 . . . . A 12 LEU CB . 30603 1 113 . 1 1 12 12 LEU CG C 13 26.459 0.20 0.672 1 . . . . A 12 LEU CG . 30603 1 114 . 1 1 12 12 LEU CD1 C 13 22.976 0.20 0.567 2 . . . . A 12 LEU CD1 . 30603 1 115 . 1 1 12 12 LEU CD2 C 13 22.976 0.20 0.666 2 . . . . A 12 LEU CD2 . 30603 1 116 . 1 1 12 12 LEU N N 15 122.560 0.20 1.000 1 . . . . A 12 LEU N . 30603 1 117 . 1 1 13 13 GLN H H 1 7.632 0.02 1.000 1 . . . . A 13 GLN H . 30603 1 118 . 1 1 13 13 GLN HA H 1 4.153 0.02 1.000 1 . . . . A 13 GLN HA . 30603 1 119 . 1 1 13 13 GLN HB2 H 1 2.254 0.02 0.665 2 . . . . A 13 GLN HB2 . 30603 1 120 . 1 1 13 13 GLN HB3 H 1 2.254 0.02 0.562 2 . . . . A 13 GLN HB3 . 30603 1 121 . 1 1 13 13 GLN HG2 H 1 2.254 0.02 0.692 2 . . . . A 13 GLN HG2 . 30603 1 122 . 1 1 13 13 GLN HG3 H 1 2.254 0.02 0.769 2 . . . . A 13 GLN HG3 . 30603 1 123 . 1 1 13 13 GLN C C 13 179.186 0.20 1.000 1 . . . . A 13 GLN C . 30603 1 124 . 1 1 13 13 GLN CA C 13 57.976 0.20 1.000 1 . . . . A 13 GLN CA . 30603 1 125 . 1 1 13 13 GLN CB C 13 31.079 0.20 1.000 1 . . . . A 13 GLN CB . 30603 1 126 . 1 1 13 13 GLN N N 15 126.443 0.20 1.000 1 . . . . A 13 GLN N . 30603 1 127 . 1 1 14 14 ARG H H 1 7.831 0.02 1.000 1 . . . . A 14 ARG H . 30603 1 128 . 1 1 14 14 ARG HA H 1 4.060 0.02 1.000 1 . . . . A 14 ARG HA . 30603 1 129 . 1 1 14 14 ARG HB2 H 1 2.124 0.02 1.000 2 . . . . A 14 ARG HB2 . 30603 1 130 . 1 1 14 14 ARG HB3 H 1 2.124 0.02 1.000 2 . . . . A 14 ARG HB3 . 30603 1 131 . 1 1 14 14 ARG C C 13 179.587 0.20 1.000 1 . . . . A 14 ARG C . 30603 1 132 . 1 1 14 14 ARG CA C 13 59.627 0.20 1.000 1 . . . . A 14 ARG CA . 30603 1 133 . 1 1 14 14 ARG CB C 13 29.599 0.20 1.000 1 . . . . A 14 ARG CB . 30603 1 134 . 1 1 14 14 ARG N N 15 120.409 0.20 1.000 1 . . . . A 14 ARG N . 30603 1 135 . 1 1 15 15 LEU H H 1 8.405 0.02 1.000 1 . . . . A 15 LEU H . 30603 1 136 . 1 1 15 15 LEU HA H 1 4.366 0.02 1.000 1 . . . . A 15 LEU HA . 30603 1 137 . 1 1 15 15 LEU HB2 H 1 1.698 0.02 1.000 2 . . . . A 15 LEU HB2 . 30603 1 138 . 1 1 15 15 LEU HB3 H 1 1.698 0.02 0.425 2 . . . . A 15 LEU HB3 . 30603 1 139 . 1 1 15 15 LEU HD11 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD11 . 30603 1 140 . 1 1 15 15 LEU HD12 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD12 . 30603 1 141 . 1 1 15 15 LEU HD13 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD13 . 30603 1 142 . 1 1 15 15 LEU HD21 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD21 . 30603 1 143 . 1 1 15 15 LEU HD22 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD22 . 30603 1 144 . 1 1 15 15 LEU HD23 H 1 0.815 0.02 1.000 2 . . . . A 15 LEU HD23 . 30603 1 145 . 1 1 15 15 LEU C C 13 180.617 0.20 1.000 1 . . . . A 15 LEU C . 30603 1 146 . 1 1 15 15 LEU CA C 13 58.148 0.20 1.000 1 . . . . A 15 LEU CA . 30603 1 147 . 1 1 15 15 LEU CB C 13 41.479 0.20 1.000 1 . . . . A 15 LEU CB . 30603 1 148 . 1 1 15 15 LEU N N 15 121.415 0.20 1.000 1 . . . . A 15 LEU N . 30603 1 149 . 1 1 16 16 LYS H H 1 8.334 0.02 1.000 1 . . . . A 16 LYS H . 30603 1 150 . 1 1 16 16 LYS HA H 1 3.437 0.02 1.000 1 . . . . A 16 LYS HA . 30603 1 151 . 1 1 16 16 LYS C C 13 178.035 0.20 1.000 1 . . . . A 16 LYS C . 30603 1 152 . 1 1 16 16 LYS CA C 13 60.142 0.20 1.000 1 . . . . A 16 LYS CA . 30603 1 153 . 1 1 16 16 LYS CB C 13 30.178 0.20 1.000 1 . . . . A 16 LYS CB . 30603 1 154 . 1 1 16 16 LYS N N 15 123.825 0.20 1.000 1 . . . . A 16 LYS N . 30603 1 155 . 1 1 17 17 ASN H H 1 8.073 0.02 1.000 1 . . . . A 17 ASN H . 30603 1 156 . 1 1 17 17 ASN HA H 1 4.339 0.02 1.000 1 . . . . A 17 ASN HA . 30603 1 157 . 1 1 17 17 ASN HB2 H 1 1.790 0.02 1.000 2 . . . . A 17 ASN HB2 . 30603 1 158 . 1 1 17 17 ASN HB3 H 1 1.873 0.02 1.000 2 . . . . A 17 ASN HB3 . 30603 1 159 . 1 1 17 17 ASN CA C 13 56.322 0.20 1.000 1 . . . . A 17 ASN CA . 30603 1 160 . 1 1 17 17 ASN CB C 13 37.428 0.20 1.000 1 . . . . A 17 ASN CB . 30603 1 161 . 1 1 17 17 ASN N N 15 118.293 0.20 1.000 1 . . . . A 17 ASN N . 30603 1 162 . 1 1 18 18 GLU H H 1 8.221 0.02 1.000 1 . . . . A 18 GLU H . 30603 1 163 . 1 1 18 18 GLU CA C 13 58.369 0.20 1.000 1 . . . . A 18 GLU CA . 30603 1 164 . 1 1 18 18 GLU CB C 13 29.808 0.20 1.000 1 . . . . A 18 GLU CB . 30603 1 165 . 1 1 18 18 GLU N N 15 124.463 0.20 1.000 1 . . . . A 18 GLU N . 30603 1 166 . 1 1 19 19 ARG H H 1 7.861 0.02 0.990 1 . . . . A 19 ARG H . 30603 1 167 . 1 1 19 19 ARG HA H 1 4.336 0.02 1.000 1 . . . . A 19 ARG HA . 30603 1 168 . 1 1 19 19 ARG HD2 H 1 2.786 0.02 1.000 2 . . . . A 19 ARG HD2 . 30603 1 169 . 1 1 19 19 ARG HD3 H 1 2.786 0.02 1.000 2 . . . . A 19 ARG HD3 . 30603 1 170 . 1 1 19 19 ARG C C 13 178.302 0.20 1.000 1 . . . . A 19 ARG C . 30603 1 171 . 1 1 19 19 ARG CA C 13 59.900 0.20 1.000 1 . . . . A 19 ARG CA . 30603 1 172 . 1 1 19 19 ARG N N 15 119.674 0.20 0.990 1 . . . . A 19 ARG N . 30603 1 173 . 1 1 20 20 HIS H H 1 8.480 0.02 1.000 1 . . . . A 20 HIS H . 30603 1 174 . 1 1 20 20 HIS HA H 1 4.572 0.02 1.000 1 . . . . A 20 HIS HA . 30603 1 175 . 1 1 20 20 HIS HB2 H 1 3.325 0.02 1.000 2 . . . . A 20 HIS HB2 . 30603 1 176 . 1 1 20 20 HIS HB3 H 1 3.325 0.02 1.000 2 . . . . A 20 HIS HB3 . 30603 1 177 . 1 1 20 20 HIS C C 13 178.337 0.20 1.000 1 . . . . A 20 HIS C . 30603 1 178 . 1 1 20 20 HIS CA C 13 59.805 0.20 1.000 1 . . . . A 20 HIS CA . 30603 1 179 . 1 1 20 20 HIS CB C 13 30.347 0.20 1.000 1 . . . . A 20 HIS CB . 30603 1 180 . 1 1 20 20 HIS N N 15 120.883 0.20 1.000 1 . . . . A 20 HIS N . 30603 1 181 . 1 1 21 21 GLU H H 1 8.534 0.02 1.000 1 . . . . A 21 GLU H . 30603 1 182 . 1 1 21 21 GLU HA H 1 4.489 0.02 1.000 1 . . . . A 21 GLU HA . 30603 1 183 . 1 1 21 21 GLU HG2 H 1 2.522 0.02 1.000 2 . . . . A 21 GLU HG2 . 30603 1 184 . 1 1 21 21 GLU HG3 H 1 2.522 0.02 1.000 2 . . . . A 21 GLU HG3 . 30603 1 185 . 1 1 21 21 GLU C C 13 178.592 0.20 1.000 1 . . . . A 21 GLU C . 30603 1 186 . 1 1 21 21 GLU CA C 13 60.184 0.20 1.000 1 . . . . A 21 GLU CA . 30603 1 187 . 1 1 21 21 GLU CB C 13 30.197 0.20 1.000 1 . . . . A 21 GLU CB . 30603 1 188 . 1 1 21 21 GLU N N 15 124.659 0.20 1.000 1 . . . . A 21 GLU N . 30603 1 189 . 1 1 22 22 GLU H H 1 8.445 0.02 1.000 1 . . . . A 22 GLU H . 30603 1 190 . 1 1 22 22 GLU C C 13 179.662 0.20 1.000 1 . . . . A 22 GLU C . 30603 1 191 . 1 1 22 22 GLU CA C 13 59.651 0.20 1.000 1 . . . . A 22 GLU CA . 30603 1 192 . 1 1 22 22 GLU CB C 13 29.023 0.20 1.000 1 . . . . A 22 GLU CB . 30603 1 193 . 1 1 22 22 GLU N N 15 118.225 0.20 1.000 1 . . . . A 22 GLU N . 30603 1 194 . 1 1 23 23 ALA H H 1 8.044 0.02 1.000 1 . . . . A 23 ALA H . 30603 1 195 . 1 1 23 23 ALA HA H 1 4.273 0.02 1.000 1 . . . . A 23 ALA HA . 30603 1 196 . 1 1 23 23 ALA HB1 H 1 1.626 0.02 1.000 1 . . . . A 23 ALA HB1 . 30603 1 197 . 1 1 23 23 ALA HB2 H 1 1.626 0.02 1.000 1 . . . . A 23 ALA HB2 . 30603 1 198 . 1 1 23 23 ALA HB3 H 1 1.626 0.02 1.000 1 . . . . A 23 ALA HB3 . 30603 1 199 . 1 1 23 23 ALA C C 13 180.616 0.20 1.000 1 . . . . A 23 ALA C . 30603 1 200 . 1 1 23 23 ALA CA C 13 55.042 0.20 1.000 1 . . . . A 23 ALA CA . 30603 1 201 . 1 1 23 23 ALA CB C 13 18.243 0.20 1.000 1 . . . . A 23 ALA CB . 30603 1 202 . 1 1 23 23 ALA N N 15 122.433 0.20 1.000 1 . . . . A 23 ALA N . 30603 1 203 . 1 1 24 24 GLU H H 1 7.944 0.02 1.000 1 . . . . A 24 GLU H . 30603 1 204 . 1 1 24 24 GLU HA H 1 4.331 0.02 1.000 1 . . . . A 24 GLU HA . 30603 1 205 . 1 1 24 24 GLU HB2 H 1 2.030 0.02 0.595 2 . . . . A 24 GLU HB2 . 30603 1 206 . 1 1 24 24 GLU HB3 H 1 2.030 0.02 0.270 2 . . . . A 24 GLU HB3 . 30603 1 207 . 1 1 24 24 GLU HG2 H 1 2.434 0.02 0.837 2 . . . . A 24 GLU HG2 . 30603 1 208 . 1 1 24 24 GLU HG3 H 1 2.434 0.02 0.494 2 . . . . A 24 GLU HG3 . 30603 1 209 . 1 1 24 24 GLU C C 13 178.687 0.20 1.000 1 . . . . A 24 GLU C . 30603 1 210 . 1 1 24 24 GLU CA C 13 59.141 0.20 1.000 1 . . . . A 24 GLU CA . 30603 1 211 . 1 1 24 24 GLU CB C 13 29.047 0.20 1.000 1 . . . . A 24 GLU CB . 30603 1 212 . 1 1 24 24 GLU N N 15 121.804 0.20 1.000 1 . . . . A 24 GLU N . 30603 1 213 . 1 1 25 25 LEU H H 1 8.277 0.02 1.000 1 . . . . A 25 LEU H . 30603 1 214 . 1 1 25 25 LEU HA H 1 3.837 0.02 1.000 1 . . . . A 25 LEU HA . 30603 1 215 . 1 1 25 25 LEU HB2 H 1 1.600 0.02 0.481 2 . . . . A 25 LEU HB2 . 30603 1 216 . 1 1 25 25 LEU HB3 H 1 1.600 0.02 1.000 2 . . . . A 25 LEU HB3 . 30603 1 217 . 1 1 25 25 LEU HG H 1 1.600 0.02 0.779 1 . . . . A 25 LEU HG . 30603 1 218 . 1 1 25 25 LEU C C 13 178.253 0.20 1.000 1 . . . . A 25 LEU C . 30603 1 219 . 1 1 25 25 LEU CA C 13 58.505 0.20 1.000 1 . . . . A 25 LEU CA . 30603 1 220 . 1 1 25 25 LEU CB C 13 41.211 0.20 1.000 1 . . . . A 25 LEU CB . 30603 1 221 . 1 1 25 25 LEU N N 15 120.272 0.20 1.000 1 . . . . A 25 LEU N . 30603 1 222 . 1 1 26 26 GLU H H 1 7.662 0.02 1.000 1 . . . . A 26 GLU H . 30603 1 223 . 1 1 26 26 GLU C C 13 178.203 0.20 1.000 1 . . . . A 26 GLU C . 30603 1 224 . 1 1 26 26 GLU CA C 13 58.553 0.20 1.000 1 . . . . A 26 GLU CA . 30603 1 225 . 1 1 26 26 GLU CB C 13 28.147 0.20 1.000 1 . . . . A 26 GLU CB . 30603 1 226 . 1 1 26 26 GLU N N 15 117.747 0.20 1.000 1 . . . . A 26 GLU N . 30603 1 227 . 1 1 27 27 ARG H H 1 8.061 0.02 1.000 1 . . . . A 27 ARG H . 30603 1 228 . 1 1 27 27 ARG HA H 1 4.099 0.02 1.000 1 . . . . A 27 ARG HA . 30603 1 229 . 1 1 27 27 ARG HB2 H 1 2.134 0.02 1.000 2 . . . . A 27 ARG HB2 . 30603 1 230 . 1 1 27 27 ARG HB3 H 1 2.134 0.02 1.000 2 . . . . A 27 ARG HB3 . 30603 1 231 . 1 1 27 27 ARG C C 13 179.667 0.20 1.000 1 . . . . A 27 ARG C . 30603 1 232 . 1 1 27 27 ARG CA C 13 59.479 0.20 1.000 1 . . . . A 27 ARG CA . 30603 1 233 . 1 1 27 27 ARG CB C 13 29.829 0.20 1.000 1 . . . . A 27 ARG CB . 30603 1 234 . 1 1 27 27 ARG N N 15 119.777 0.20 1.000 1 . . . . A 27 ARG N . 30603 1 235 . 1 1 28 28 LEU H H 1 8.437 0.02 1.000 1 . . . . A 28 LEU H . 30603 1 236 . 1 1 28 28 LEU HA H 1 4.019 0.02 1.000 1 . . . . A 28 LEU HA . 30603 1 237 . 1 1 28 28 LEU HB2 H 1 1.795 0.02 0.536 2 . . . . A 28 LEU HB2 . 30603 1 238 . 1 1 28 28 LEU HB3 H 1 1.795 0.02 0.532 2 . . . . A 28 LEU HB3 . 30603 1 239 . 1 1 28 28 LEU HG H 1 1.437 0.02 0.542 1 . . . . A 28 LEU HG . 30603 1 240 . 1 1 28 28 LEU HD11 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD11 . 30603 1 241 . 1 1 28 28 LEU HD12 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD12 . 30603 1 242 . 1 1 28 28 LEU HD13 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD13 . 30603 1 243 . 1 1 28 28 LEU HD21 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD21 . 30603 1 244 . 1 1 28 28 LEU HD22 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD22 . 30603 1 245 . 1 1 28 28 LEU HD23 H 1 0.726 0.02 1.000 2 . . . . A 28 LEU HD23 . 30603 1 246 . 1 1 28 28 LEU C C 13 180.582 0.20 1.000 1 . . . . A 28 LEU C . 30603 1 247 . 1 1 28 28 LEU CA C 13 58.243 0.20 1.000 1 . . . . A 28 LEU CA . 30603 1 248 . 1 1 28 28 LEU CB C 13 41.619 0.20 1.000 1 . . . . A 28 LEU CB . 30603 1 249 . 1 1 28 28 LEU N N 15 122.205 0.20 1.000 1 . . . . A 28 LEU N . 30603 1 250 . 1 1 29 29 LYS H H 1 8.510 0.02 1.000 1 . . . . A 29 LYS H . 30603 1 251 . 1 1 29 29 LYS HA H 1 3.491 0.02 1.000 1 . . . . A 29 LYS HA . 30603 1 252 . 1 1 29 29 LYS C C 13 178.495 0.20 1.000 1 . . . . A 29 LYS C . 30603 1 253 . 1 1 29 29 LYS CA C 13 60.568 0.20 1.000 1 . . . . A 29 LYS CA . 30603 1 254 . 1 1 29 29 LYS CB C 13 30.200 0.20 1.000 1 . . . . A 29 LYS CB . 30603 1 255 . 1 1 29 29 LYS N N 15 123.535 0.20 1.000 1 . . . . A 29 LYS N . 30603 1 256 . 1 1 30 30 SER H H 1 7.883 0.02 1.000 1 . . . . A 30 SER H . 30603 1 257 . 1 1 30 30 SER HA H 1 4.081 0.02 0.670 1 . . . . A 30 SER HA . 30603 1 258 . 1 1 30 30 SER HB2 H 1 4.081 0.02 1.000 2 . . . . A 30 SER HB2 . 30603 1 259 . 1 1 30 30 SER HB3 H 1 4.081 0.02 1.000 2 . . . . A 30 SER HB3 . 30603 1 260 . 1 1 30 30 SER C C 13 177.016 0.20 1.000 1 . . . . A 30 SER C . 30603 1 261 . 1 1 30 30 SER CA C 13 61.803 0.20 1.000 1 . . . . A 30 SER CA . 30603 1 262 . 1 1 30 30 SER CB C 13 62.671 0.20 1.000 1 . . . . A 30 SER CB . 30603 1 263 . 1 1 30 30 SER N N 15 114.921 0.20 1.000 1 . . . . A 30 SER N . 30603 1 264 . 1 1 31 31 GLU H H 1 7.857 0.02 1.000 1 . . . . A 31 GLU H . 30603 1 265 . 1 1 31 31 GLU HA H 1 4.279 0.02 1.000 1 . . . . A 31 GLU HA . 30603 1 266 . 1 1 31 31 GLU HB2 H 1 2.067 0.02 0.504 2 . . . . A 31 GLU HB2 . 30603 1 267 . 1 1 31 31 GLU HB3 H 1 2.067 0.02 0.458 2 . . . . A 31 GLU HB3 . 30603 1 268 . 1 1 31 31 GLU HG2 H 1 2.325 0.02 1.000 2 . . . . A 31 GLU HG2 . 30603 1 269 . 1 1 31 31 GLU HG3 H 1 2.325 0.02 1.000 2 . . . . A 31 GLU HG3 . 30603 1 270 . 1 1 31 31 GLU C C 13 177.957 0.20 1.000 1 . . . . A 31 GLU C . 30603 1 271 . 1 1 31 31 GLU CA C 13 59.303 0.20 1.000 1 . . . . A 31 GLU CA . 30603 1 272 . 1 1 31 31 GLU CB C 13 29.800 0.20 1.000 1 . . . . A 31 GLU CB . 30603 1 273 . 1 1 31 31 GLU CG C 13 36.216 0.20 1.000 1 . . . . A 31 GLU CG . 30603 1 274 . 1 1 31 31 GLU N N 15 121.529 0.20 1.000 1 . . . . A 31 GLU N . 30603 1 275 . 1 1 32 32 ARG H H 1 7.987 0.02 1.000 1 . . . . A 32 ARG H . 30603 1 276 . 1 1 32 32 ARG HA H 1 4.137 0.02 1.000 1 . . . . A 32 ARG HA . 30603 1 277 . 1 1 32 32 ARG C C 13 178.873 0.20 1.000 1 . . . . A 32 ARG C . 30603 1 278 . 1 1 32 32 ARG CA C 13 59.448 0.20 1.000 1 . . . . A 32 ARG CA . 30603 1 279 . 1 1 32 32 ARG CB C 13 30.320 0.20 1.000 1 . . . . A 32 ARG CB . 30603 1 280 . 1 1 32 32 ARG CD C 13 43.300 0.20 0.184 1 . . . . A 32 ARG CD . 30603 1 281 . 1 1 32 32 ARG N N 15 122.686 0.20 1.000 1 . . . . A 32 ARG N . 30603 1 282 . 1 1 33 33 HIS H H 1 7.851 0.02 1.000 1 . . . . A 33 HIS H . 30603 1 283 . 1 1 33 33 HIS HA H 1 4.300 0.02 0.864 1 . . . . A 33 HIS HA . 30603 1 284 . 1 1 33 33 HIS HB2 H 1 2.954 0.02 0.488 2 . . . . A 33 HIS HB2 . 30603 1 285 . 1 1 33 33 HIS HB3 H 1 2.954 0.02 0.185 2 . . . . A 33 HIS HB3 . 30603 1 286 . 1 1 33 33 HIS C C 13 178.581 0.20 0.818 1 . . . . A 33 HIS C . 30603 1 287 . 1 1 33 33 HIS CA C 13 56.918 0.20 1.000 1 . . . . A 33 HIS CA . 30603 1 288 . 1 1 33 33 HIS CB C 13 29.723 0.20 1.000 1 . . . . A 33 HIS CB . 30603 1 289 . 1 1 33 33 HIS N N 15 117.351 0.20 1.000 1 . . . . A 33 HIS N . 30603 1 290 . 1 1 34 34 ASP H H 1 8.090 0.02 0.818 1 . . . . A 34 ASP H . 30603 1 291 . 1 1 34 34 ASP HA H 1 4.638 0.02 1.000 1 . . . . A 34 ASP HA . 30603 1 292 . 1 1 34 34 ASP HB2 H 1 2.788 0.02 1.000 2 . . . . A 34 ASP HB2 . 30603 1 293 . 1 1 34 34 ASP HB3 H 1 2.788 0.02 1.000 2 . . . . A 34 ASP HB3 . 30603 1 294 . 1 1 34 34 ASP C C 13 177.231 0.20 1.000 1 . . . . A 34 ASP C . 30603 1 295 . 1 1 34 34 ASP CA C 13 55.926 0.20 1.000 1 . . . . A 34 ASP CA . 30603 1 296 . 1 1 34 34 ASP CB C 13 40.660 0.20 1.000 1 . . . . A 34 ASP CB . 30603 1 297 . 1 1 34 34 ASP N N 15 121.344 0.20 0.818 1 . . . . A 34 ASP N . 30603 1 298 . 1 1 35 35 HIS H H 1 8.047 0.02 1.000 1 . . . . A 35 HIS H . 30603 1 299 . 1 1 35 35 HIS HA H 1 4.630 0.02 1.000 1 . . . . A 35 HIS HA . 30603 1 300 . 1 1 35 35 HIS HB2 H 1 3.386 0.02 1.000 2 . . . . A 35 HIS HB2 . 30603 1 301 . 1 1 35 35 HIS HB3 H 1 3.386 0.02 1.000 2 . . . . A 35 HIS HB3 . 30603 1 302 . 1 1 35 35 HIS C C 13 175.555 0.20 1.000 1 . . . . A 35 HIS C . 30603 1 303 . 1 1 35 35 HIS CA C 13 57.297 0.20 1.000 1 . . . . A 35 HIS CA . 30603 1 304 . 1 1 35 35 HIS CB C 13 29.658 0.20 1.000 1 . . . . A 35 HIS CB . 30603 1 305 . 1 1 35 35 HIS N N 15 118.983 0.20 1.000 1 . . . . A 35 HIS N . 30603 1 306 . 1 1 36 36 ASP H H 1 7.940 0.02 1.000 1 . . . . A 36 ASP H . 30603 1 307 . 1 1 36 36 ASP HA H 1 4.229 0.02 1.000 1 . . . . A 36 ASP HA . 30603 1 308 . 1 1 36 36 ASP HB2 H 1 2.794 0.02 1.000 2 . . . . A 36 ASP HB2 . 30603 1 309 . 1 1 36 36 ASP HB3 H 1 2.794 0.02 1.000 2 . . . . A 36 ASP HB3 . 30603 1 310 . 1 1 36 36 ASP C C 13 176.380 0.20 1.000 1 . . . . A 36 ASP C . 30603 1 311 . 1 1 36 36 ASP CA C 13 55.015 0.20 1.000 1 . . . . A 36 ASP CA . 30603 1 312 . 1 1 36 36 ASP CB C 13 40.998 0.20 1.000 1 . . . . A 36 ASP CB . 30603 1 313 . 1 1 36 36 ASP N N 15 120.223 0.20 1.000 1 . . . . A 36 ASP N . 30603 1 314 . 1 1 37 37 LYS H H 1 7.929 0.02 1.000 1 . . . . A 37 LYS H . 30603 1 315 . 1 1 37 37 LYS HA H 1 4.336 0.02 1.000 1 . . . . A 37 LYS HA . 30603 1 316 . 1 1 37 37 LYS HB2 H 1 1.891 0.02 1.000 2 . . . . A 37 LYS HB2 . 30603 1 317 . 1 1 37 37 LYS HB3 H 1 1.891 0.02 0.883 2 . . . . A 37 LYS HB3 . 30603 1 318 . 1 1 37 37 LYS HG2 H 1 1.506 0.02 0.515 2 . . . . A 37 LYS HG2 . 30603 1 319 . 1 1 37 37 LYS HG3 H 1 1.506 0.02 0.545 2 . . . . A 37 LYS HG3 . 30603 1 320 . 1 1 37 37 LYS HD2 H 1 1.506 0.02 0.488 2 . . . . A 37 LYS HD2 . 30603 1 321 . 1 1 37 37 LYS HD3 H 1 1.506 0.02 0.502 2 . . . . A 37 LYS HD3 . 30603 1 322 . 1 1 37 37 LYS C C 13 176.640 0.20 1.000 1 . . . . A 37 LYS C . 30603 1 323 . 1 1 37 37 LYS CA C 13 56.644 0.20 1.000 1 . . . . A 37 LYS CA . 30603 1 324 . 1 1 37 37 LYS CB C 13 32.586 0.20 1.000 1 . . . . A 37 LYS CB . 30603 1 325 . 1 1 37 37 LYS CG C 13 24.368 0.20 1.000 1 . . . . A 37 LYS CG . 30603 1 326 . 1 1 37 37 LYS N N 15 121.315 0.20 1.000 1 . . . . A 37 LYS N . 30603 1 327 . 1 1 38 38 LYS H H 1 8.175 0.02 1.000 1 . . . . A 38 LYS H . 30603 1 328 . 1 1 38 38 LYS HA H 1 4.359 0.02 0.659 1 . . . . A 38 LYS HA . 30603 1 329 . 1 1 38 38 LYS HB2 H 1 1.844 0.02 0.495 2 . . . . A 38 LYS HB2 . 30603 1 330 . 1 1 38 38 LYS HB3 H 1 1.844 0.02 0.506 2 . . . . A 38 LYS HB3 . 30603 1 331 . 1 1 38 38 LYS HG2 H 1 1.443 0.02 0.559 2 . . . . A 38 LYS HG2 . 30603 1 332 . 1 1 38 38 LYS HG3 H 1 1.443 0.02 0.557 2 . . . . A 38 LYS HG3 . 30603 1 333 . 1 1 38 38 LYS HD2 H 1 1.440 0.02 0.433 2 . . . . A 38 LYS HD2 . 30603 1 334 . 1 1 38 38 LYS HD3 H 1 1.440 0.02 0.390 2 . . . . A 38 LYS HD3 . 30603 1 335 . 1 1 38 38 LYS HE3 H 1 3.020 0.02 0.097 2 . . . . A 38 LYS HE3 . 30603 1 336 . 1 1 38 38 LYS C C 13 176.700 0.20 1.000 1 . . . . A 38 LYS C . 30603 1 337 . 1 1 38 38 LYS CA C 13 56.310 0.20 1.000 1 . . . . A 38 LYS CA . 30603 1 338 . 1 1 38 38 LYS CB C 13 32.793 0.20 1.000 1 . . . . A 38 LYS CB . 30603 1 339 . 1 1 38 38 LYS CG C 13 24.240 0.20 1.000 1 . . . . A 38 LYS CG . 30603 1 340 . 1 1 38 38 LYS N N 15 122.973 0.20 1.000 1 . . . . A 38 LYS N . 30603 1 341 . 1 1 39 39 GLU H H 1 8.301 0.02 1.000 1 . . . . A 39 GLU H . 30603 1 342 . 1 1 39 39 GLU HA H 1 4.330 0.02 1.000 1 . . . . A 39 GLU HA . 30603 1 343 . 1 1 39 39 GLU HB2 H 1 2.048 0.02 1.000 2 . . . . A 39 GLU HB2 . 30603 1 344 . 1 1 39 39 GLU HB3 H 1 2.048 0.02 1.000 2 . . . . A 39 GLU HB3 . 30603 1 345 . 1 1 39 39 GLU HG2 H 1 2.324 0.02 1.000 2 . . . . A 39 GLU HG2 . 30603 1 346 . 1 1 39 39 GLU HG3 H 1 2.324 0.02 1.000 2 . . . . A 39 GLU HG3 . 30603 1 347 . 1 1 39 39 GLU C C 13 176.027 0.20 1.000 1 . . . . A 39 GLU C . 30603 1 348 . 1 1 39 39 GLU CA C 13 56.599 0.20 1.000 1 . . . . A 39 GLU CA . 30603 1 349 . 1 1 39 39 GLU CB C 13 30.100 0.20 1.000 1 . . . . A 39 GLU CB . 30603 1 350 . 1 1 39 39 GLU CG C 13 36.088 0.20 1.000 1 . . . . A 39 GLU CG . 30603 1 351 . 1 1 39 39 GLU N N 15 122.354 0.20 1.000 1 . . . . A 39 GLU N . 30603 1 352 . 1 1 40 40 ALA H H 1 8.108 0.02 1.000 1 . . . . A 40 ALA H . 30603 1 353 . 1 1 40 40 ALA HA H 1 4.369 0.02 1.000 1 . . . . A 40 ALA HA . 30603 1 354 . 1 1 40 40 ALA HB1 H 1 1.427 0.02 1.000 1 . . . . A 40 ALA HB1 . 30603 1 355 . 1 1 40 40 ALA HB2 H 1 1.427 0.02 1.000 1 . . . . A 40 ALA HB2 . 30603 1 356 . 1 1 40 40 ALA HB3 H 1 1.427 0.02 1.000 1 . . . . A 40 ALA HB3 . 30603 1 357 . 1 1 40 40 ALA C C 13 176.562 0.20 1.000 1 . . . . A 40 ALA C . 30603 1 358 . 1 1 40 40 ALA CA C 13 52.422 0.20 1.000 1 . . . . A 40 ALA CA . 30603 1 359 . 1 1 40 40 ALA CB C 13 19.284 0.20 1.000 1 . . . . A 40 ALA CB . 30603 1 360 . 1 1 40 40 ALA N N 15 125.271 0.20 1.000 1 . . . . A 40 ALA N . 30603 1 361 . 1 1 41 41 GLU H H 1 7.793 0.02 1.000 1 . . . . A 41 GLU H . 30603 1 362 . 1 1 41 41 GLU HG2 H 1 2.332 0.02 0.679 2 . . . . A 41 GLU HG2 . 30603 1 363 . 1 1 41 41 GLU HG3 H 1 2.332 0.02 0.679 2 . . . . A 41 GLU HG3 . 30603 1 364 . 1 1 41 41 GLU C C 13 177.946 0.20 1.000 1 . . . . A 41 GLU C . 30603 1 365 . 1 1 41 41 GLU CA C 13 57.940 0.20 1.000 1 . . . . A 41 GLU CA . 30603 1 366 . 1 1 41 41 GLU CB C 13 29.815 0.20 1.000 1 . . . . A 41 GLU CB . 30603 1 367 . 1 1 41 41 GLU N N 15 125.874 0.20 1.000 1 . . . . A 41 GLU N . 30603 1 368 . 1 1 42 42 ARG H H 1 7.975 0.02 1.000 1 . . . . A 42 ARG H . 30603 1 369 . 1 1 42 42 ARG HA H 1 4.273 0.02 1.000 1 . . . . A 42 ARG HA . 30603 1 370 . 1 1 42 42 ARG HB2 H 1 2.013 0.02 0.383 2 . . . . A 42 ARG HB2 . 30603 1 371 . 1 1 42 42 ARG HB3 H 1 2.013 0.02 0.888 2 . . . . A 42 ARG HB3 . 30603 1 372 . 1 1 42 42 ARG HG2 H 1 2.263 0.02 0.526 2 . . . . A 42 ARG HG2 . 30603 1 373 . 1 1 42 42 ARG HG3 H 1 2.263 0.02 0.309 2 . . . . A 42 ARG HG3 . 30603 1 374 . 1 1 42 42 ARG HD2 H 1 2.678 0.02 1.000 2 . . . . A 42 ARG HD2 . 30603 1 375 . 1 1 42 42 ARG HD3 H 1 2.678 0.02 1.000 2 . . . . A 42 ARG HD3 . 30603 1 376 . 1 1 42 42 ARG C C 13 176.093 0.20 0.999 1 . . . . A 42 ARG C . 30603 1 377 . 1 1 42 42 ARG CA C 13 57.046 0.20 1.000 1 . . . . A 42 ARG CA . 30603 1 378 . 1 1 42 42 ARG CB C 13 29.70 0.20 1.000 1 . . . . A 42 ARG CB . 30603 1 379 . 1 1 42 42 ARG CG C 13 27.300 0.20 0.062 1 . . . . A 42 ARG CG . 30603 1 380 . 1 1 42 42 ARG CD C 13 43.300 0.20 0.184 1 . . . . A 42 ARG CD . 30603 1 381 . 1 1 42 42 ARG N N 15 123.138 0.20 1.000 1 . . . . A 42 ARG N . 30603 1 382 . 1 1 43 43 LYS H H 1 8.042 0.02 0.999 1 . . . . A 43 LYS H . 30603 1 383 . 1 1 43 43 LYS HA H 1 4.163 0.02 1.000 1 . . . . A 43 LYS HA . 30603 1 384 . 1 1 43 43 LYS HB2 H 1 1.874 0.02 0.616 2 . . . . A 43 LYS HB2 . 30603 1 385 . 1 1 43 43 LYS HB3 H 1 1.874 0.02 0.562 2 . . . . A 43 LYS HB3 . 30603 1 386 . 1 1 43 43 LYS HG2 H 1 1.430 0.02 0.087 2 . . . . A 43 LYS HG2 . 30603 1 387 . 1 1 43 43 LYS HG3 H 1 1.527 0.02 0.502 2 . . . . A 43 LYS HG3 . 30603 1 388 . 1 1 43 43 LYS HD2 H 1 1.527 0.02 0.497 2 . . . . A 43 LYS HD2 . 30603 1 389 . 1 1 43 43 LYS HD3 H 1 1.527 0.02 0.501 2 . . . . A 43 LYS HD3 . 30603 1 390 . 1 1 43 43 LYS C C 13 177.482 0.20 1.000 1 . . . . A 43 LYS C . 30603 1 391 . 1 1 43 43 LYS CA C 13 57.737 0.20 1.000 1 . . . . A 43 LYS CA . 30603 1 392 . 1 1 43 43 LYS CB C 13 32.361 0.20 1.000 1 . . . . A 43 LYS CB . 30603 1 393 . 1 1 43 43 LYS CE C 13 42.000 0.20 0.187 1 . . . . A 43 LYS CE . 30603 1 394 . 1 1 43 43 LYS N N 15 121.276 0.20 0.999 1 . . . . A 43 LYS N . 30603 1 395 . 1 1 44 44 ALA H H 1 7.861 0.02 1.000 1 . . . . A 44 ALA H . 30603 1 396 . 1 1 44 44 ALA HA H 1 4.307 0.02 1.000 1 . . . . A 44 ALA HA . 30603 1 397 . 1 1 44 44 ALA HB1 H 1 1.485 0.02 1.000 1 . . . . A 44 ALA HB1 . 30603 1 398 . 1 1 44 44 ALA HB2 H 1 1.485 0.02 1.000 1 . . . . A 44 ALA HB2 . 30603 1 399 . 1 1 44 44 ALA HB3 H 1 1.485 0.02 1.000 1 . . . . A 44 ALA HB3 . 30603 1 400 . 1 1 44 44 ALA C C 13 178.709 0.20 1.000 1 . . . . A 44 ALA C . 30603 1 401 . 1 1 44 44 ALA CA C 13 53.474 0.20 1.000 1 . . . . A 44 ALA CA . 30603 1 402 . 1 1 44 44 ALA CB C 13 18.478 0.20 1.000 1 . . . . A 44 ALA CB . 30603 1 403 . 1 1 44 44 ALA N N 15 122.929 0.20 1.000 1 . . . . A 44 ALA N . 30603 1 404 . 1 1 45 45 LEU H H 1 7.734 0.02 1.000 1 . . . . A 45 LEU H . 30603 1 405 . 1 1 45 45 LEU HA H 1 4.303 0.02 1.000 1 . . . . A 45 LEU HA . 30603 1 406 . 1 1 45 45 LEU HB2 H 1 1.678 0.02 1.000 2 . . . . A 45 LEU HB2 . 30603 1 407 . 1 1 45 45 LEU HB3 H 1 1.678 0.02 0.806 2 . . . . A 45 LEU HB3 . 30603 1 408 . 1 1 45 45 LEU HG H 1 1.678 0.02 0.808 1 . . . . A 45 LEU HG . 30603 1 409 . 1 1 45 45 LEU HD11 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD11 . 30603 1 410 . 1 1 45 45 LEU HD12 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD12 . 30603 1 411 . 1 1 45 45 LEU HD13 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD13 . 30603 1 412 . 1 1 45 45 LEU HD21 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD21 . 30603 1 413 . 1 1 45 45 LEU HD22 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD22 . 30603 1 414 . 1 1 45 45 LEU HD23 H 1 0.938 0.02 1.000 2 . . . . A 45 LEU HD23 . 30603 1 415 . 1 1 45 45 LEU C C 13 177.501 0.20 1.000 1 . . . . A 45 LEU C . 30603 1 416 . 1 1 45 45 LEU CA C 13 55.945 0.20 1.000 1 . . . . A 45 LEU CA . 30603 1 417 . 1 1 45 45 LEU CB C 13 41.810 0.20 1.000 1 . . . . A 45 LEU CB . 30603 1 418 . 1 1 45 45 LEU CG C 13 27.000 0.20 0.065 1 . . . . A 45 LEU CG . 30603 1 419 . 1 1 45 45 LEU CD1 C 13 23.628 0.20 0.609 2 . . . . A 45 LEU CD1 . 30603 1 420 . 1 1 45 45 LEU CD2 C 13 26.600 0.20 0.350 2 . . . . A 45 LEU CD2 . 30603 1 421 . 1 1 45 45 LEU N N 15 119.753 0.20 1.000 1 . . . . A 45 LEU N . 30603 1 422 . 1 1 46 46 GLU H H 1 8.556 0.02 1.000 1 . . . . A 46 GLU H . 30603 1 423 . 1 1 46 46 GLU HA H 1 4.273 0.02 1.000 1 . . . . A 46 GLU HA . 30603 1 424 . 1 1 46 46 GLU HB2 H 1 1.873 0.02 1.000 2 . . . . A 46 GLU HB2 . 30603 1 425 . 1 1 46 46 GLU HB3 H 1 1.873 0.02 1.000 2 . . . . A 46 GLU HB3 . 30603 1 426 . 1 1 46 46 GLU C C 13 178.845 0.20 1.000 1 . . . . A 46 GLU C . 30603 1 427 . 1 1 46 46 GLU CA C 13 59.050 0.20 1.000 1 . . . . A 46 GLU CA . 30603 1 428 . 1 1 46 46 GLU CB C 13 32.260 0.20 1.000 1 . . . . A 46 GLU CB . 30603 1 429 . 1 1 46 46 GLU N N 15 120.873 0.20 1.000 1 . . . . A 46 GLU N . 30603 1 430 . 1 1 47 47 ASP H H 1 8.162 0.02 1.000 1 . . . . A 47 ASP H . 30603 1 431 . 1 1 47 47 ASP HA H 1 4.310 0.02 1.000 1 . . . . A 47 ASP HA . 30603 1 432 . 1 1 47 47 ASP HB2 H 1 2.805 0.02 1.000 2 . . . . A 47 ASP HB2 . 30603 1 433 . 1 1 47 47 ASP HB3 H 1 2.805 0.02 1.000 2 . . . . A 47 ASP HB3 . 30603 1 434 . 1 1 47 47 ASP C C 13 177.563 0.20 1.000 1 . . . . A 47 ASP C . 30603 1 435 . 1 1 47 47 ASP CA C 13 55.013 0.20 0.645 1 . . . . A 47 ASP CA . 30603 1 436 . 1 1 47 47 ASP CB C 13 40.952 0.20 1.000 1 . . . . A 47 ASP CB . 30603 1 437 . 1 1 47 47 ASP N N 15 121.202 0.20 1.000 1 . . . . A 47 ASP N . 30603 1 438 . 1 1 48 48 LYS H H 1 7.912 0.02 1.000 1 . . . . A 48 LYS H . 30603 1 439 . 1 1 48 48 LYS HA H 1 4.322 0.02 1.000 1 . . . . A 48 LYS HA . 30603 1 440 . 1 1 48 48 LYS HB2 H 1 1.814 0.02 0.500 2 . . . . A 48 LYS HB2 . 30603 1 441 . 1 1 48 48 LYS HB3 H 1 1.814 0.02 0.500 2 . . . . A 48 LYS HB3 . 30603 1 442 . 1 1 48 48 LYS HG2 H 1 1.286 0.02 0.478 2 . . . . A 48 LYS HG2 . 30603 1 443 . 1 1 48 48 LYS HG3 H 1 1.286 0.02 0.502 2 . . . . A 48 LYS HG3 . 30603 1 444 . 1 1 48 48 LYS HD2 H 1 1.880 0.02 0.496 2 . . . . A 48 LYS HD2 . 30603 1 445 . 1 1 48 48 LYS HD3 H 1 1.880 0.02 0.488 2 . . . . A 48 LYS HD3 . 30603 1 446 . 1 1 48 48 LYS C C 13 176.395 0.20 1.000 1 . . . . A 48 LYS C . 30603 1 447 . 1 1 48 48 LYS CA C 13 56.127 0.20 1.000 1 . . . . A 48 LYS CA . 30603 1 448 . 1 1 48 48 LYS CB C 13 32.531 0.20 1.000 1 . . . . A 48 LYS CB . 30603 1 449 . 1 1 48 48 LYS CG C 13 23.875 0.20 1.000 1 . . . . A 48 LYS CG . 30603 1 450 . 1 1 48 48 LYS CD C 13 26.508 0.20 1.000 1 . . . . A 48 LYS CD . 30603 1 451 . 1 1 48 48 LYS N N 15 121.545 0.20 1.000 1 . . . . A 48 LYS N . 30603 1 452 . 1 1 49 49 LEU H H 1 8.107 0.02 1.000 1 . . . . A 49 LEU H . 30603 1 453 . 1 1 49 49 LEU HA H 1 4.350 0.02 1.000 1 . . . . A 49 LEU HA . 30603 1 454 . 1 1 49 49 LEU HB2 H 1 1.646 0.02 1.000 2 . . . . A 49 LEU HB2 . 30603 1 455 . 1 1 49 49 LEU HB3 H 1 1.646 0.02 1.000 2 . . . . A 49 LEU HB3 . 30603 1 456 . 1 1 49 49 LEU HG H 1 1.646 0.02 0.874 1 . . . . A 49 LEU HG . 30603 1 457 . 1 1 49 49 LEU HD11 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD11 . 30603 1 458 . 1 1 49 49 LEU HD12 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD12 . 30603 1 459 . 1 1 49 49 LEU HD13 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD13 . 30603 1 460 . 1 1 49 49 LEU HD21 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD21 . 30603 1 461 . 1 1 49 49 LEU HD22 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD22 . 30603 1 462 . 1 1 49 49 LEU HD23 H 1 0.938 0.02 1.000 2 . . . . A 49 LEU HD23 . 30603 1 463 . 1 1 49 49 LEU C C 13 176.934 0.20 1.000 1 . . . . A 49 LEU C . 30603 1 464 . 1 1 49 49 LEU CA C 13 55.127 0.20 1.000 1 . . . . A 49 LEU CA . 30603 1 465 . 1 1 49 49 LEU CB C 13 42.118 0.20 1.000 1 . . . . A 49 LEU CB . 30603 1 466 . 1 1 49 49 LEU CG C 13 26.666 0.20 1.000 1 . . . . A 49 LEU CG . 30603 1 467 . 1 1 49 49 LEU CD1 C 13 23.301 0.20 1.000 2 . . . . A 49 LEU CD1 . 30603 1 468 . 1 1 49 49 LEU CD2 C 13 23.301 0.20 0.576 2 . . . . A 49 LEU CD2 . 30603 1 469 . 1 1 49 49 LEU N N 15 123.640 0.20 1.000 1 . . . . A 49 LEU N . 30603 1 470 . 1 1 50 50 ALA H H 1 8.031 0.02 1.000 1 . . . . A 50 ALA H . 30603 1 471 . 1 1 50 50 ALA HA H 1 4.312 0.02 1.000 1 . . . . A 50 ALA HA . 30603 1 472 . 1 1 50 50 ALA HB1 H 1 1.330 0.02 1.000 1 . . . . A 50 ALA HB1 . 30603 1 473 . 1 1 50 50 ALA HB2 H 1 1.330 0.02 1.000 1 . . . . A 50 ALA HB2 . 30603 1 474 . 1 1 50 50 ALA HB3 H 1 1.330 0.02 1.000 1 . . . . A 50 ALA HB3 . 30603 1 475 . 1 1 50 50 ALA C C 13 176.892 0.20 1.000 1 . . . . A 50 ALA C . 30603 1 476 . 1 1 50 50 ALA CA C 13 52.224 0.20 1.000 1 . . . . A 50 ALA CA . 30603 1 477 . 1 1 50 50 ALA CB C 13 19.270 0.20 1.000 1 . . . . A 50 ALA CB . 30603 1 478 . 1 1 50 50 ALA N N 15 124.802 0.20 1.000 1 . . . . A 50 ALA N . 30603 1 479 . 1 1 51 51 ASP H H 1 8.029 0.02 1.000 1 . . . . A 51 ASP H . 30603 1 480 . 1 1 51 51 ASP HA H 1 4.573 0.02 1.000 1 . . . . A 51 ASP HA . 30603 1 481 . 1 1 51 51 ASP HB2 H 1 2.601 0.02 1.000 2 . . . . A 51 ASP HB2 . 30603 1 482 . 1 1 51 51 ASP HB3 H 1 2.601 0.02 1.000 2 . . . . A 51 ASP HB3 . 30603 1 483 . 1 1 51 51 ASP C C 13 174.767 0.20 1.000 1 . . . . A 51 ASP C . 30603 1 484 . 1 1 51 51 ASP CA C 13 54.386 0.20 1.000 1 . . . . A 51 ASP CA . 30603 1 485 . 1 1 51 51 ASP CB C 13 41.144 0.20 1.000 1 . . . . A 51 ASP CB . 30603 1 486 . 1 1 51 51 ASP N N 15 120.302 0.20 1.000 1 . . . . A 51 ASP N . 30603 1 487 . 1 1 52 52 TYR H H 1 7.389 0.02 1.000 1 . . . . A 52 TYR H . 30603 1 488 . 1 1 52 52 TYR C C 13 180.300 0.20 1.000 1 . . . . A 52 TYR C . 30603 1 489 . 1 1 52 52 TYR CA C 13 58.970 0.20 1.000 1 . . . . A 52 TYR CA . 30603 1 490 . 1 1 52 52 TYR CB C 13 39.460 0.20 1.000 1 . . . . A 52 TYR CB . 30603 1 491 . 1 1 52 52 TYR N N 15 124.755 0.20 1.000 1 . . . . A 52 TYR N . 30603 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 30603 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height ?-? 124.190 8.143 37034536 ?-? 121.708 7.685 34249536 ?-? 124.463 8.221 57271840 ?-? 120.951 8.125 30058996 ?-? 120.934 8.095 19670194 ?-? 121.817 7.899 28870900 ?-? 121.145 7.888 32010108 ?-? 121.276 8.042 74271320 ?-? 127.015 7.829 36415580 ?-? 116.125 8.159 10832671 ?-? 120.800 8.070 42660052 V3N-HN 122.267 8.218 59863508 E4N-HN 125.081 8.420 114272320 K5N-HN 122.686 7.987 36277352 L6N-HN 123.639 8.239 64240168 T7N-HN 110.380 7.670 65166332 A10N-HN 123.336 7.790 54800876 E11N-HN 119.225 7.980 39398232 L12N-HN 122.560 7.704 100230640 Q13N-HN 126.443 7.632 52092672 R14N-HN 120.409 7.831 44302528 L15N-HN 121.415 8.405 70729872 K16N-HN 123.825 8.334 74299776 N17N-HN 118.293 8.073 86985728 R19N-HN 119.674 7.861 24483670 H20N-HN 120.883 8.480 72740928 E21N-HN 124.659 8.534 87695728 E22N-HN 118.225 8.445 93030040 A23N-HN 122.433 8.044 101350976 E24N-HN 121.804 7.944 126883008 L25N-HN 120.272 8.277 56602072 E26N-HN 117.747 7.662 106095064 R27N-HN 119.777 8.061 98185776 L28N-HN 122.205 8.437 67931992 K29N-HN 123.535 8.510 51781560 S30N-HN 114.921 7.883 64007648 E31N-HN 121.529 7.857 60865556 H33N-HN 117.351 7.851 40720160 D34N-HN 121.344 8.090 139580624 H35N-HN 118.983 8.047 52335856 D36N-HN 120.223 7.940 77976120 K37N-HN 121.315 7.929 105049064 K38N-HN 122.973 8.175 98918696 E39N-HN 122.354 8.301 186978944 A40N-HN 125.271 8.108 197852288 E41N-HN 125.874 7.793 303847680 R42N-HN 123.138 7.975 31285458 A44N-HN 122.929 7.861 27227252 L45N-HN 119.753 7.734 34830612 E46N-HN 120.873 8.556 47746104 D47N-HN 121.202 8.162 102800128 K48N-HN 121.545 7.912 30164220 L49N-HN 123.640 8.107 44181716 A50N-HN 124.802 8.031 69346168 D51N-HN 120.302 8.029 142890624 Y52N-HN 124.755 7.389 187365168 ; 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 . . 11 ppm . . . 4.7 . . 30603 1 2 . . N 15 N . . 24 ppm . . . 119 . . 30603 1 stop_ save_