data_34512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34512 _Entry.Title ; Solution NMR structure of the C-terminal arm of RSV nucleoprotein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-03 _Entry.Accession_date 2020-04-03 _Entry.Last_release_date 2020-04-06 _Entry.Original_release_date 2020-04-06 _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 _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' 34512 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 C. Cardone C. . . . 34512 2 J. Eleouet J. F. . . 34512 3 M. Galloux M. . . . 34512 4 C. Sizun C. . . . 34512 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYANA NMR Respiratory Syncytial Virus Nucleoprotein Nucleocapsid RNA dependent RNA polymerase Peptide' . 34512 'Intrinsically disordered region' . 34512 'VIRAL PROTEIN' . 34512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34512 spectral_peak_list 1 34512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 34512 '15N chemical shifts' 34 34512 '1H chemical shifts' 230 34512 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 . . 2021-04-11 . original BMRB . 34512 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6YJL . 34512 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34512 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of the C-terminal arm of RSV nucleoprotein ; _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 C. Cardone C. . . . 34512 1 2 J. Eleouet J. F. . . 34512 1 3 M. Galloux M. . . . 34512 1 4 C. Sizun C. . . . 34512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34512 _Assembly.ID 1 _Assembly.Name Nucleoprotein _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 . . . . . . 34512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34512 _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 ; GSGVINYSVLDLTAEELEAI KHQLNPKDNDVEL ; _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 33 _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 3627.982 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residues 361-391' _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 'Nucleocapsid protein' common 34512 1 'Protein N' common 34512 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 1 359 GLY . 34512 1 2 360 SER . 34512 1 3 361 GLY . 34512 1 4 362 VAL . 34512 1 5 363 ILE . 34512 1 6 364 ASN . 34512 1 7 365 TYR . 34512 1 8 366 SER . 34512 1 9 367 VAL . 34512 1 10 368 LEU . 34512 1 11 369 ASP . 34512 1 12 370 LEU . 34512 1 13 371 THR . 34512 1 14 372 ALA . 34512 1 15 373 GLU . 34512 1 16 374 GLU . 34512 1 17 375 LEU . 34512 1 18 376 GLU . 34512 1 19 377 ALA . 34512 1 20 378 ILE . 34512 1 21 379 LYS . 34512 1 22 380 HIS . 34512 1 23 381 GLN . 34512 1 24 382 LEU . 34512 1 25 383 ASN . 34512 1 26 384 PRO . 34512 1 27 385 LYS . 34512 1 28 386 ASP . 34512 1 29 387 ASN . 34512 1 30 388 ASP . 34512 1 31 389 VAL . 34512 1 32 390 GLU . 34512 1 33 391 LEU . 34512 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 34512 1 . SER 2 2 34512 1 . GLY 3 3 34512 1 . VAL 4 4 34512 1 . ILE 5 5 34512 1 . ASN 6 6 34512 1 . TYR 7 7 34512 1 . SER 8 8 34512 1 . VAL 9 9 34512 1 . LEU 10 10 34512 1 . ASP 11 11 34512 1 . LEU 12 12 34512 1 . THR 13 13 34512 1 . ALA 14 14 34512 1 . GLU 15 15 34512 1 . GLU 16 16 34512 1 . LEU 17 17 34512 1 . GLU 18 18 34512 1 . ALA 19 19 34512 1 . ILE 20 20 34512 1 . LYS 21 21 34512 1 . HIS 22 22 34512 1 . GLN 23 23 34512 1 . LEU 24 24 34512 1 . ASN 25 25 34512 1 . PRO 26 26 34512 1 . LYS 27 27 34512 1 . ASP 28 28 34512 1 . ASN 29 29 34512 1 . ASP 30 30 34512 1 . VAL 31 31 34512 1 . GLU 32 32 34512 1 . LEU 33 33 34512 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 34512 _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 . 11259 organism . 'Human respiratory syncytial virus A (strain A2)' 'HRSV A (strain A2)' . . Viruses . Orthopneumovirus 'Human orthopneumovirus' A2 . . . . . . . . . . . . 34512 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 34512 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . pGEX-4T3 . . . . . . 34512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34512 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM unlabeled sodium phosphate, 100 mM unlabeled sodium chloride, 1 mM unlabeled TCEP, 1 mM [U-13C; U-15N] RSV_N_Carm, 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 'sodium phosphate' unlabeled . . . . . . 20 . . mM 2 . . . 34512 1 2 'sodium chloride' unlabeled . . . . . . 100 . . mM 10 . . . 34512 1 3 TCEP unlabeled . . . . . . 1 . . mM 0.1 . . . 34512 1 4 RSV_N_Carm '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 34512 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 34512 _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' 133 15 mM 34512 1 pH 6.5 0.2 pH 34512 1 pressure 1 0.01 atm 34512 1 temperature 298 1 K 34512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34512 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34512 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34512 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34512 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34512 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34512 2 'peak picking' . 34512 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34512 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version 4.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34512 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34512 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34512 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34512 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34512 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 34512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34512 _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 III' . 600 . . . 34512 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 34512 _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 . . . . . . . . . . . . . . . . . 34512 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 6 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 8 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 1 11 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34512 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 34512 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 34512 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . 34512 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 34512 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 34512 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.25 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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' . . . 34512 1 2 '3D HNCO' . . . 34512 1 3 '3D HNCA' . . . 34512 1 4 '3D HN(CO)CA' . . . 34512 1 5 '3D HN(COCA)CB' . . . 34512 1 6 '3D HBHANH' . . . 34512 1 7 '3D HBHA(CO)NH' . . . 34512 1 8 '3D HNCACB' . . . 34512 1 9 '3D 1H-15N NOESY' . . . 34512 1 10 '2D 1H-13C HSQC' . . . 34512 1 11 '3D H(CCO)NH' . . . 34512 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.89 0.02 . 1 . . . 1 A 359 GLY HA2 . 34512 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.89 0.02 . 1 . . . 1 A 359 GLY HA3 . 34512 1 3 . 1 . 1 1 1 GLY CA C 13 43.49 0.25 . 1 . . . 1 A 359 GLY CA . 34512 1 4 . 1 . 1 2 2 SER HA H 1 4.52 0.02 . 1 . . . 1 A 360 SER HA . 34512 1 5 . 1 . 1 2 2 SER HB2 H 1 3.89 0.02 . 2 . . . 1 A 360 SER HB2 . 34512 1 6 . 1 . 1 2 2 SER HB3 H 1 3.89 0.02 . 2 . . . 1 A 360 SER HB3 . 34512 1 7 . 1 . 1 2 2 SER C C 13 174.87 0.25 . 1 . . . 1 A 360 SER C . 34512 1 8 . 1 . 1 2 2 SER CA C 13 58.35 0.25 . 1 . . . 1 A 360 SER CA . 34512 1 9 . 1 . 1 2 2 SER CB C 13 63.90 0.25 . 1 . . . 1 A 360 SER CB . 34512 1 10 . 1 . 1 3 3 GLY H H 1 8.56 0.02 . 1 . . . 1 A 361 GLY H . 34512 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.98 0.02 . 2 . . . 1 A 361 GLY HA2 . 34512 1 12 . 1 . 1 3 3 GLY HA3 H 1 3.98 0.02 . 2 . . . 1 A 361 GLY HA3 . 34512 1 13 . 1 . 1 3 3 GLY C C 13 173.77 0.25 . 1 . . . 1 A 361 GLY C . 34512 1 14 . 1 . 1 3 3 GLY CA C 13 45.18 0.25 . 1 . . . 1 A 361 GLY CA . 34512 1 15 . 1 . 1 3 3 GLY N N 15 111.17 0.15 . 1 . . . 1 A 361 GLY N . 34512 1 16 . 1 . 1 4 4 VAL H H 1 8.01 0.02 . 1 . . . 1 A 362 VAL H . 34512 1 17 . 1 . 1 4 4 VAL HA H 1 4.09 0.02 . 1 . . . 1 A 362 VAL HA . 34512 1 18 . 1 . 1 4 4 VAL HB H 1 2.01 0.02 . 1 . . . 1 A 362 VAL HB . 34512 1 19 . 1 . 1 4 4 VAL HG11 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG11 . 34512 1 20 . 1 . 1 4 4 VAL HG12 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG12 . 34512 1 21 . 1 . 1 4 4 VAL HG13 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG13 . 34512 1 22 . 1 . 1 4 4 VAL HG21 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG21 . 34512 1 23 . 1 . 1 4 4 VAL HG22 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG22 . 34512 1 24 . 1 . 1 4 4 VAL HG23 H 1 0.88 0.02 . 2 . . . 1 A 362 VAL HG23 . 34512 1 25 . 1 . 1 4 4 VAL C C 13 176.02 0.25 . 1 . . . 1 A 362 VAL C . 34512 1 26 . 1 . 1 4 4 VAL CA C 13 62.24 0.25 . 1 . . . 1 A 362 VAL CA . 34512 1 27 . 1 . 1 4 4 VAL CB C 13 32.76 0.25 . 1 . . . 1 A 362 VAL CB . 34512 1 28 . 1 . 1 4 4 VAL CG1 C 13 20.88 0.25 . 2 . . . 1 A 362 VAL CG1 . 34512 1 29 . 1 . 1 4 4 VAL CG2 C 13 20.95 0.25 . 2 . . . 1 A 362 VAL CG2 . 34512 1 30 . 1 . 1 4 4 VAL N N 15 119.67 0.15 . 1 . . . 1 A 362 VAL N . 34512 1 31 . 1 . 1 5 5 ILE H H 1 8.21 0.02 . 1 . . . 1 A 363 ILE H . 34512 1 32 . 1 . 1 5 5 ILE HA H 1 4.05 0.02 . 1 . . . 1 A 363 ILE HA . 34512 1 33 . 1 . 1 5 5 ILE HB H 1 1.68 0.02 . 1 . . . 1 A 363 ILE HB . 34512 1 34 . 1 . 1 5 5 ILE HG12 H 1 1.08 0.02 . 2 . . . 1 A 363 ILE HG12 . 34512 1 35 . 1 . 1 5 5 ILE HG13 H 1 1.40 0.02 . 2 . . . 1 A 363 ILE HG13 . 34512 1 36 . 1 . 1 5 5 ILE HG21 H 1 0.62 0.02 . 1 . . . 1 A 363 ILE HG21 . 34512 1 37 . 1 . 1 5 5 ILE HG22 H 1 0.62 0.02 . 1 . . . 1 A 363 ILE HG22 . 34512 1 38 . 1 . 1 5 5 ILE HG23 H 1 0.62 0.02 . 1 . . . 1 A 363 ILE HG23 . 34512 1 39 . 1 . 1 5 5 ILE HD11 H 1 0.79 0.02 . 1 . . . 1 A 363 ILE HD11 . 34512 1 40 . 1 . 1 5 5 ILE HD12 H 1 0.79 0.02 . 1 . . . 1 A 363 ILE HD12 . 34512 1 41 . 1 . 1 5 5 ILE HD13 H 1 0.79 0.02 . 1 . . . 1 A 363 ILE HD13 . 34512 1 42 . 1 . 1 5 5 ILE C C 13 175.28 0.25 . 1 . . . 1 A 363 ILE C . 34512 1 43 . 1 . 1 5 5 ILE CA C 13 60.83 0.25 . 1 . . . 1 A 363 ILE CA . 34512 1 44 . 1 . 1 5 5 ILE CB C 13 38.68 0.25 . 1 . . . 1 A 363 ILE CB . 34512 1 45 . 1 . 1 5 5 ILE CG1 C 13 27.25 0.25 . 1 . . . 1 A 363 ILE CG1 . 34512 1 46 . 1 . 1 5 5 ILE CG2 C 13 17.17 0.25 . 1 . . . 1 A 363 ILE CG2 . 34512 1 47 . 1 . 1 5 5 ILE CD1 C 13 12.64 0.25 . 1 . . . 1 A 363 ILE CD1 . 34512 1 48 . 1 . 1 5 5 ILE N N 15 125.19 0.15 . 1 . . . 1 A 363 ILE N . 34512 1 49 . 1 . 1 6 6 ASN H H 1 8.36 0.02 . 1 . . . 1 A 364 ASN H . 34512 1 50 . 1 . 1 6 6 ASN HA H 1 4.71 0.02 . 1 . . . 1 A 364 ASN HA . 34512 1 51 . 1 . 1 6 6 ASN HB2 H 1 2.78 0.02 . 2 . . . 1 A 364 ASN HB2 . 34512 1 52 . 1 . 1 6 6 ASN HB3 H 1 2.68 0.02 . 2 . . . 1 A 364 ASN HB3 . 34512 1 53 . 1 . 1 6 6 ASN HD21 H 1 6.88 0.02 . 1 . . . 1 A 364 ASN HD21 . 34512 1 54 . 1 . 1 6 6 ASN HD22 H 1 7.58 0.02 . 1 . . . 1 A 364 ASN HD22 . 34512 1 55 . 1 . 1 6 6 ASN C C 13 174.62 0.25 . 1 . . . 1 A 364 ASN C . 34512 1 56 . 1 . 1 6 6 ASN CA C 13 52.54 0.25 . 1 . . . 1 A 364 ASN CA . 34512 1 57 . 1 . 1 6 6 ASN CB C 13 38.85 0.25 . 1 . . . 1 A 364 ASN CB . 34512 1 58 . 1 . 1 6 6 ASN N N 15 123.19 0.15 . 1 . . . 1 A 364 ASN N . 34512 1 59 . 1 . 1 6 6 ASN ND2 N 15 112.43 0.15 . 1 . . . 1 A 364 ASN ND2 . 34512 1 60 . 1 . 1 7 7 TYR H H 1 8.10 0.02 . 1 . . . 1 A 365 TYR H . 34512 1 61 . 1 . 1 7 7 TYR HA H 1 4.50 0.02 . 1 . . . 1 A 365 TYR HA . 34512 1 62 . 1 . 1 7 7 TYR HB2 H 1 3.06 0.02 . 2 . . . 1 A 365 TYR HB2 . 34512 1 63 . 1 . 1 7 7 TYR HB3 H 1 2.90 0.02 . 2 . . . 1 A 365 TYR HB3 . 34512 1 64 . 1 . 1 7 7 TYR HD1 H 1 7.08 0.02 . 1 . . . 1 A 365 TYR HD1 . 34512 1 65 . 1 . 1 7 7 TYR HD2 H 1 7.08 0.02 . 1 . . . 1 A 365 TYR HD2 . 34512 1 66 . 1 . 1 7 7 TYR HE1 H 1 6.79 0.02 . 1 . . . 1 A 365 TYR HE1 . 34512 1 67 . 1 . 1 7 7 TYR HE2 H 1 6.79 0.02 . 1 . . . 1 A 365 TYR HE2 . 34512 1 68 . 1 . 1 7 7 TYR C C 13 175.75 0.25 . 1 . . . 1 A 365 TYR C . 34512 1 69 . 1 . 1 7 7 TYR CA C 13 58.32 0.25 . 1 . . . 1 A 365 TYR CA . 34512 1 70 . 1 . 1 7 7 TYR CB C 13 38.75 0.25 . 1 . . . 1 A 365 TYR CB . 34512 1 71 . 1 . 1 7 7 TYR CD1 C 13 133.15 0.25 . 1 . . . 1 A 365 TYR CD1 . 34512 1 72 . 1 . 1 7 7 TYR CD2 C 13 133.15 0.25 . 1 . . . 1 A 365 TYR CD2 . 34512 1 73 . 1 . 1 7 7 TYR CE1 C 13 118.23 0.25 . 1 . . . 1 A 365 TYR CE1 . 34512 1 74 . 1 . 1 7 7 TYR CE2 C 13 118.23 0.25 . 1 . . . 1 A 365 TYR CE2 . 34512 1 75 . 1 . 1 7 7 TYR N N 15 121.23 0.15 . 1 . . . 1 A 365 TYR N . 34512 1 76 . 1 . 1 8 8 SER H H 1 8.30 0.02 . 1 . . . 1 A 366 SER H . 34512 1 77 . 1 . 1 8 8 SER HA H 1 4.47 0.02 . 1 . . . 1 A 366 SER HA . 34512 1 78 . 1 . 1 8 8 SER HB2 H 1 3.85 0.02 . 2 . . . 1 A 366 SER HB2 . 34512 1 79 . 1 . 1 8 8 SER HB3 H 1 3.85 0.02 . 2 . . . 1 A 366 SER HB3 . 34512 1 80 . 1 . 1 8 8 SER C C 13 174.72 0.25 . 1 . . . 1 A 366 SER C . 34512 1 81 . 1 . 1 8 8 SER CA C 13 58.34 0.25 . 1 . . . 1 A 366 SER CA . 34512 1 82 . 1 . 1 8 8 SER CB C 13 63.80 0.25 . 1 . . . 1 A 366 SER CB . 34512 1 83 . 1 . 1 8 8 SER N N 15 116.75 0.15 . 1 . . . 1 A 366 SER N . 34512 1 84 . 1 . 1 9 9 VAL H H 1 7.96 0.02 . 1 . . . 1 A 367 VAL H . 34512 1 85 . 1 . 1 9 9 VAL HA H 1 4.16 0.02 . 1 . . . 1 A 367 VAL HA . 34512 1 86 . 1 . 1 9 9 VAL HB H 1 2.17 0.02 . 1 . . . 1 A 367 VAL HB . 34512 1 87 . 1 . 1 9 9 VAL HG11 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG11 . 34512 1 88 . 1 . 1 9 9 VAL HG12 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG12 . 34512 1 89 . 1 . 1 9 9 VAL HG13 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG13 . 34512 1 90 . 1 . 1 9 9 VAL HG21 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG21 . 34512 1 91 . 1 . 1 9 9 VAL HG22 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG22 . 34512 1 92 . 1 . 1 9 9 VAL HG23 H 1 0.93 0.02 . 2 . . . 1 A 367 VAL HG23 . 34512 1 93 . 1 . 1 9 9 VAL C C 13 176.07 0.25 . 1 . . . 1 A 367 VAL C . 34512 1 94 . 1 . 1 9 9 VAL CA C 13 62.45 0.25 . 1 . . . 1 A 367 VAL CA . 34512 1 95 . 1 . 1 9 9 VAL CB C 13 32.17 0.25 . 1 . . . 1 A 367 VAL CB . 34512 1 96 . 1 . 1 9 9 VAL CG1 C 13 21.09 0.25 . 2 . . . 1 A 367 VAL CG1 . 34512 1 97 . 1 . 1 9 9 VAL CG2 C 13 20.08 0.25 . 2 . . . 1 A 367 VAL CG2 . 34512 1 98 . 1 . 1 9 9 VAL N N 15 120.20 0.15 . 1 . . . 1 A 367 VAL N . 34512 1 99 . 1 . 1 10 10 LEU H H 1 7.96 0.02 . 1 . . . 1 A 368 LEU H . 34512 1 100 . 1 . 1 10 10 LEU HA H 1 4.31 0.02 . 1 . . . 1 A 368 LEU HA . 34512 1 101 . 1 . 1 10 10 LEU HB2 H 1 1.63 0.02 . 2 . . . 1 A 368 LEU HB2 . 34512 1 102 . 1 . 1 10 10 LEU HB3 H 1 1.55 0.02 . 2 . . . 1 A 368 LEU HB3 . 34512 1 103 . 1 . 1 10 10 LEU HD11 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD11 . 34512 1 104 . 1 . 1 10 10 LEU HD12 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD12 . 34512 1 105 . 1 . 1 10 10 LEU HD13 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD13 . 34512 1 106 . 1 . 1 10 10 LEU HD21 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD21 . 34512 1 107 . 1 . 1 10 10 LEU HD22 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD22 . 34512 1 108 . 1 . 1 10 10 LEU HD23 H 1 0.88 0.02 . 2 . . . 1 A 368 LEU HD23 . 34512 1 109 . 1 . 1 10 10 LEU C C 13 176.83 0.25 . 1 . . . 1 A 368 LEU C . 34512 1 110 . 1 . 1 10 10 LEU CA C 13 55.24 0.25 . 1 . . . 1 A 368 LEU CA . 34512 1 111 . 1 . 1 10 10 LEU CB C 13 42.36 0.25 . 1 . . . 1 A 368 LEU CB . 34512 1 112 . 1 . 1 10 10 LEU CD1 C 13 23.95 0.25 . 2 . . . 1 A 368 LEU CD1 . 34512 1 113 . 1 . 1 10 10 LEU CD2 C 13 24.24 0.25 . 2 . . . 1 A 368 LEU CD2 . 34512 1 114 . 1 . 1 10 10 LEU N N 15 123.22 0.15 . 1 . . . 1 A 368 LEU N . 34512 1 115 . 1 . 1 11 11 ASP H H 1 8.18 0.02 . 1 . . . 1 A 369 ASP H . 34512 1 116 . 1 . 1 11 11 ASP HA H 1 4.64 0.02 . 1 . . . 1 A 369 ASP HA . 34512 1 117 . 1 . 1 11 11 ASP HB2 H 1 2.76 0.02 . 2 . . . 1 A 369 ASP HB2 . 34512 1 118 . 1 . 1 11 11 ASP HB3 H 1 2.57 0.02 . 2 . . . 1 A 369 ASP HB3 . 34512 1 119 . 1 . 1 11 11 ASP C C 13 175.75 0.25 . 1 . . . 1 A 369 ASP C . 34512 1 120 . 1 . 1 11 11 ASP CA C 13 54.17 0.25 . 1 . . . 1 A 369 ASP CA . 34512 1 121 . 1 . 1 11 11 ASP CB C 13 40.90 0.25 . 1 . . . 1 A 369 ASP CB . 34512 1 122 . 1 . 1 11 11 ASP N N 15 120.42 0.15 . 1 . . . 1 A 369 ASP N . 34512 1 123 . 1 . 1 12 12 LEU H H 1 7.80 0.02 . 1 . . . 1 A 370 LEU H . 34512 1 124 . 1 . 1 12 12 LEU HA H 1 4.55 0.02 . 1 . . . 1 A 370 LEU HA . 34512 1 125 . 1 . 1 12 12 LEU HB2 H 1 1.64 0.02 . 2 . . . 1 A 370 LEU HB2 . 34512 1 126 . 1 . 1 12 12 LEU HB3 H 1 1.56 0.02 . 2 . . . 1 A 370 LEU HB3 . 34512 1 127 . 1 . 1 12 12 LEU HD11 H 1 0.83 0.02 . 2 . . . 1 A 370 LEU HD11 . 34512 1 128 . 1 . 1 12 12 LEU HD12 H 1 0.83 0.02 . 2 . . . 1 A 370 LEU HD12 . 34512 1 129 . 1 . 1 12 12 LEU HD13 H 1 0.83 0.02 . 2 . . . 1 A 370 LEU HD13 . 34512 1 130 . 1 . 1 12 12 LEU HD21 H 1 0.85 0.02 . 2 . . . 1 A 370 LEU HD21 . 34512 1 131 . 1 . 1 12 12 LEU HD22 H 1 0.85 0.02 . 2 . . . 1 A 370 LEU HD22 . 34512 1 132 . 1 . 1 12 12 LEU HD23 H 1 0.85 0.02 . 2 . . . 1 A 370 LEU HD23 . 34512 1 133 . 1 . 1 12 12 LEU C C 13 177.89 0.25 . 1 . . . 1 A 370 LEU C . 34512 1 134 . 1 . 1 12 12 LEU CA C 13 54.76 0.25 . 1 . . . 1 A 370 LEU CA . 34512 1 135 . 1 . 1 12 12 LEU CB C 13 43.24 0.25 . 1 . . . 1 A 370 LEU CB . 34512 1 136 . 1 . 1 12 12 LEU CD1 C 13 23.28 0.25 . 1 . . . 1 A 370 LEU CD1 . 34512 1 137 . 1 . 1 12 12 LEU CD2 C 13 23.28 0.25 . 1 . . . 1 A 370 LEU CD2 . 34512 1 138 . 1 . 1 12 12 LEU N N 15 122.01 0.15 . 1 . . . 1 A 370 LEU N . 34512 1 139 . 1 . 1 13 13 THR H H 1 8.75 0.02 . 1 . . . 1 A 371 THR H . 34512 1 140 . 1 . 1 13 13 THR HA H 1 4.36 0.02 . 1 . . . 1 A 371 THR HA . 34512 1 141 . 1 . 1 13 13 THR HB H 1 4.62 0.02 . 1 . . . 1 A 371 THR HB . 34512 1 142 . 1 . 1 13 13 THR HG21 H 1 1.34 0.02 . 1 . . . 1 A 371 THR HG21 . 34512 1 143 . 1 . 1 13 13 THR HG22 H 1 1.34 0.02 . 1 . . . 1 A 371 THR HG22 . 34512 1 144 . 1 . 1 13 13 THR HG23 H 1 1.34 0.02 . 1 . . . 1 A 371 THR HG23 . 34512 1 145 . 1 . 1 13 13 THR C C 13 175.14 0.25 . 1 . . . 1 A 371 THR C . 34512 1 146 . 1 . 1 13 13 THR CA C 13 61.39 0.25 . 1 . . . 1 A 371 THR CA . 34512 1 147 . 1 . 1 13 13 THR CB C 13 70.98 0.25 . 1 . . . 1 A 371 THR CB . 34512 1 148 . 1 . 1 13 13 THR CG2 C 13 21.74 0.25 . 1 . . . 1 A 371 THR CG2 . 34512 1 149 . 1 . 1 13 13 THR N N 15 113.48 0.15 . 1 . . . 1 A 371 THR N . 34512 1 150 . 1 . 1 14 14 ALA H H 1 8.71 0.02 . 1 . . . 1 A 372 ALA H . 34512 1 151 . 1 . 1 14 14 ALA HA H 1 4.10 0.02 . 1 . . . 1 A 372 ALA HA . 34512 1 152 . 1 . 1 14 14 ALA HB1 H 1 1.46 0.02 . 1 . . . 1 A 372 ALA HB1 . 34512 1 153 . 1 . 1 14 14 ALA HB2 H 1 1.46 0.02 . 1 . . . 1 A 372 ALA HB2 . 34512 1 154 . 1 . 1 14 14 ALA HB3 H 1 1.46 0.02 . 1 . . . 1 A 372 ALA HB3 . 34512 1 155 . 1 . 1 14 14 ALA C C 13 180.20 0.25 . 1 . . . 1 A 372 ALA C . 34512 1 156 . 1 . 1 14 14 ALA CA C 13 55.10 0.25 . 1 . . . 1 A 372 ALA CA . 34512 1 157 . 1 . 1 14 14 ALA CB C 13 18.15 0.25 . 1 . . . 1 A 372 ALA CB . 34512 1 158 . 1 . 1 14 14 ALA N N 15 123.54 0.15 . 1 . . . 1 A 372 ALA N . 34512 1 159 . 1 . 1 15 15 GLU H H 1 8.66 0.02 . 1 . . . 1 A 373 GLU H . 34512 1 160 . 1 . 1 15 15 GLU HA H 1 4.07 0.02 . 1 . . . 1 A 373 GLU HA . 34512 1 161 . 1 . 1 15 15 GLU HB2 H 1 1.97 0.02 . 2 . . . 1 A 373 GLU HB2 . 34512 1 162 . 1 . 1 15 15 GLU HB3 H 1 2.04 0.02 . 2 . . . 1 A 373 GLU HB3 . 34512 1 163 . 1 . 1 15 15 GLU HG2 H 1 2.35 0.02 . 2 . . . 1 A 373 GLU HG2 . 34512 1 164 . 1 . 1 15 15 GLU HG3 H 1 2.30 0.02 . 2 . . . 1 A 373 GLU HG3 . 34512 1 165 . 1 . 1 15 15 GLU C C 13 179.22 0.25 . 1 . . . 1 A 373 GLU C . 34512 1 166 . 1 . 1 15 15 GLU CA C 13 59.47 0.25 . 1 . . . 1 A 373 GLU CA . 34512 1 167 . 1 . 1 15 15 GLU CB C 13 29.34 0.25 . 1 . . . 1 A 373 GLU CB . 34512 1 168 . 1 . 1 15 15 GLU CG C 13 36.92 0.25 . 1 . . . 1 A 373 GLU CG . 34512 1 169 . 1 . 1 15 15 GLU N N 15 117.80 0.15 . 1 . . . 1 A 373 GLU N . 34512 1 170 . 1 . 1 16 16 GLU H H 1 7.90 0.02 . 1 . . . 1 A 374 GLU H . 34512 1 171 . 1 . 1 16 16 GLU HA H 1 4.07 0.02 . 1 . . . 1 A 374 GLU HA . 34512 1 172 . 1 . 1 16 16 GLU HB2 H 1 1.98 0.02 . 2 . . . 1 A 374 GLU HB2 . 34512 1 173 . 1 . 1 16 16 GLU HB3 H 1 2.27 0.02 . 2 . . . 1 A 374 GLU HB3 . 34512 1 174 . 1 . 1 16 16 GLU HG2 H 1 2.33 0.02 . 2 . . . 1 A 374 GLU HG2 . 34512 1 175 . 1 . 1 16 16 GLU HG3 H 1 2.26 0.02 . 2 . . . 1 A 374 GLU HG3 . 34512 1 176 . 1 . 1 16 16 GLU C C 13 178.92 0.25 . 1 . . . 1 A 374 GLU C . 34512 1 177 . 1 . 1 16 16 GLU CA C 13 58.65 0.25 . 1 . . . 1 A 374 GLU CA . 34512 1 178 . 1 . 1 16 16 GLU CB C 13 30.43 0.25 . 1 . . . 1 A 374 GLU CB . 34512 1 179 . 1 . 1 16 16 GLU CG C 13 37.11 0.25 . 1 . . . 1 A 374 GLU CG . 34512 1 180 . 1 . 1 16 16 GLU N N 15 121.61 0.15 . 1 . . . 1 A 374 GLU N . 34512 1 181 . 1 . 1 17 17 LEU H H 1 8.37 0.02 . 1 . . . 1 A 375 LEU H . 34512 1 182 . 1 . 1 17 17 LEU HA H 1 4.07 0.02 . 1 . . . 1 A 375 LEU HA . 34512 1 183 . 1 . 1 17 17 LEU HB2 H 1 1.59 0.02 . 2 . . . 1 A 375 LEU HB2 . 34512 1 184 . 1 . 1 17 17 LEU HB3 H 1 1.76 0.02 . 2 . . . 1 A 375 LEU HB3 . 34512 1 185 . 1 . 1 17 17 LEU HD11 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD11 . 34512 1 186 . 1 . 1 17 17 LEU HD12 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD12 . 34512 1 187 . 1 . 1 17 17 LEU HD13 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD13 . 34512 1 188 . 1 . 1 17 17 LEU HD21 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD21 . 34512 1 189 . 1 . 1 17 17 LEU HD22 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD22 . 34512 1 190 . 1 . 1 17 17 LEU HD23 H 1 0.86 0.02 . 2 . . . 1 A 375 LEU HD23 . 34512 1 191 . 1 . 1 17 17 LEU C C 13 179.12 0.25 . 1 . . . 1 A 375 LEU C . 34512 1 192 . 1 . 1 17 17 LEU CA C 13 57.40 0.25 . 1 . . . 1 A 375 LEU CA . 34512 1 193 . 1 . 1 17 17 LEU CB C 13 41.75 0.25 . 1 . . . 1 A 375 LEU CB . 34512 1 194 . 1 . 1 17 17 LEU CD1 C 13 24.74 0.25 . 2 . . . 1 A 375 LEU CD1 . 34512 1 195 . 1 . 1 17 17 LEU CD2 C 13 25.84 0.25 . 2 . . . 1 A 375 LEU CD2 . 34512 1 196 . 1 . 1 17 17 LEU N N 15 120.72 0.15 . 1 . . . 1 A 375 LEU N . 34512 1 197 . 1 . 1 18 18 GLU H H 1 8.01 0.02 . 1 . . . 1 A 376 GLU H . 34512 1 198 . 1 . 1 18 18 GLU HA H 1 4.02 0.02 . 1 . . . 1 A 376 GLU HA . 34512 1 199 . 1 . 1 18 18 GLU HB2 H 1 2.07 0.02 . 2 . . . 1 A 376 GLU HB2 . 34512 1 200 . 1 . 1 18 18 GLU HB3 H 1 2.05 0.02 . 2 . . . 1 A 376 GLU HB3 . 34512 1 201 . 1 . 1 18 18 GLU HG2 H 1 2.31 0.02 . 2 . . . 1 A 376 GLU HG2 . 34512 1 202 . 1 . 1 18 18 GLU HG3 H 1 2.32 0.02 . 2 . . . 1 A 376 GLU HG3 . 34512 1 203 . 1 . 1 18 18 GLU C C 13 178.00 0.25 . 1 . . . 1 A 376 GLU C . 34512 1 204 . 1 . 1 18 18 GLU CA C 13 58.48 0.25 . 1 . . . 1 A 376 GLU CA . 34512 1 205 . 1 . 1 18 18 GLU CB C 13 29.34 0.25 . 1 . . . 1 A 376 GLU CB . 34512 1 206 . 1 . 1 18 18 GLU CG C 13 35.85 0.25 . 1 . . . 1 A 376 GLU CG . 34512 1 207 . 1 . 1 18 18 GLU N N 15 119.31 0.15 . 1 . . . 1 A 376 GLU N . 34512 1 208 . 1 . 1 19 19 ALA H H 1 7.69 0.02 . 1 . . . 1 A 377 ALA H . 34512 1 209 . 1 . 1 19 19 ALA HA H 1 4.18 0.02 . 1 . . . 1 A 377 ALA HA . 34512 1 210 . 1 . 1 19 19 ALA HB1 H 1 1.49 0.02 . 1 . . . 1 A 377 ALA HB1 . 34512 1 211 . 1 . 1 19 19 ALA HB2 H 1 1.49 0.02 . 1 . . . 1 A 377 ALA HB2 . 34512 1 212 . 1 . 1 19 19 ALA HB3 H 1 1.49 0.02 . 1 . . . 1 A 377 ALA HB3 . 34512 1 213 . 1 . 1 19 19 ALA C C 13 180.08 0.25 . 1 . . . 1 A 377 ALA C . 34512 1 214 . 1 . 1 19 19 ALA CA C 13 54.47 0.25 . 1 . . . 1 A 377 ALA CA . 34512 1 215 . 1 . 1 19 19 ALA CB C 13 18.20 0.25 . 1 . . . 1 A 377 ALA CB . 34512 1 216 . 1 . 1 19 19 ALA N N 15 121.19 0.15 . 1 . . . 1 A 377 ALA N . 34512 1 217 . 1 . 1 20 20 ILE H H 1 7.71 0.02 . 1 . . . 1 A 378 ILE H . 34512 1 218 . 1 . 1 20 20 ILE HA H 1 3.93 0.02 . 1 . . . 1 A 378 ILE HA . 34512 1 219 . 1 . 1 20 20 ILE HB H 1 1.90 0.02 . 1 . . . 1 A 378 ILE HB . 34512 1 220 . 1 . 1 20 20 ILE HG12 H 1 1.59 0.02 . 2 . . . 1 A 378 ILE HG12 . 34512 1 221 . 1 . 1 20 20 ILE HG13 H 1 1.19 0.02 . 2 . . . 1 A 378 ILE HG13 . 34512 1 222 . 1 . 1 20 20 ILE HG21 H 1 0.85 0.02 . 1 . . . 1 A 378 ILE HG21 . 34512 1 223 . 1 . 1 20 20 ILE HG22 H 1 0.85 0.02 . 1 . . . 1 A 378 ILE HG22 . 34512 1 224 . 1 . 1 20 20 ILE HG23 H 1 0.85 0.02 . 1 . . . 1 A 378 ILE HG23 . 34512 1 225 . 1 . 1 20 20 ILE HD11 H 1 0.81 0.02 . 1 . . . 1 A 378 ILE HD11 . 34512 1 226 . 1 . 1 20 20 ILE HD12 H 1 0.81 0.02 . 1 . . . 1 A 378 ILE HD12 . 34512 1 227 . 1 . 1 20 20 ILE HD13 H 1 0.81 0.02 . 1 . . . 1 A 378 ILE HD13 . 34512 1 228 . 1 . 1 20 20 ILE C C 13 177.70 0.25 . 1 . . . 1 A 378 ILE C . 34512 1 229 . 1 . 1 20 20 ILE CA C 13 63.33 0.25 . 1 . . . 1 A 378 ILE CA . 34512 1 230 . 1 . 1 20 20 ILE CB C 13 38.39 0.25 . 1 . . . 1 A 378 ILE CB . 34512 1 231 . 1 . 1 20 20 ILE CG1 C 13 28.50 0.25 . 1 . . . 1 A 378 ILE CG1 . 34512 1 232 . 1 . 1 20 20 ILE CG2 C 13 17.27 0.25 . 1 . . . 1 A 378 ILE CG2 . 34512 1 233 . 1 . 1 20 20 ILE CD1 C 13 13.63 0.25 . 1 . . . 1 A 378 ILE CD1 . 34512 1 234 . 1 . 1 20 20 ILE N N 15 117.73 0.15 . 1 . . . 1 A 378 ILE N . 34512 1 235 . 1 . 1 21 21 LYS H H 1 7.86 0.02 . 1 . . . 1 A 379 LYS H . 34512 1 236 . 1 . 1 21 21 LYS HA H 1 4.04 0.02 . 1 . . . 1 A 379 LYS HA . 34512 1 237 . 1 . 1 21 21 LYS HB2 H 1 1.77 0.02 . 2 . . . 1 A 379 LYS HB2 . 34512 1 238 . 1 . 1 21 21 LYS HB3 H 1 1.76 0.02 . 2 . . . 1 A 379 LYS HB3 . 34512 1 239 . 1 . 1 21 21 LYS HG2 H 1 1.31 0.02 . 2 . . . 1 A 379 LYS HG2 . 34512 1 240 . 1 . 1 21 21 LYS HG3 H 1 1.46 0.02 . 2 . . . 1 A 379 LYS HG3 . 34512 1 241 . 1 . 1 21 21 LYS HD2 H 1 1.62 0.02 . 2 . . . 1 A 379 LYS HD2 . 34512 1 242 . 1 . 1 21 21 LYS HD3 H 1 1.64 0.02 . 2 . . . 1 A 379 LYS HD3 . 34512 1 243 . 1 . 1 21 21 LYS HE2 H 1 2.90 0.02 . 2 . . . 1 A 379 LYS HE2 . 34512 1 244 . 1 . 1 21 21 LYS HE3 H 1 2.90 0.02 . 2 . . . 1 A 379 LYS HE3 . 34512 1 245 . 1 . 1 21 21 LYS C C 13 177.74 0.25 . 1 . . . 1 A 379 LYS C . 34512 1 246 . 1 . 1 21 21 LYS CA C 13 58.34 0.25 . 1 . . . 1 A 379 LYS CA . 34512 1 247 . 1 . 1 21 21 LYS CB C 13 32.41 0.25 . 1 . . . 1 A 379 LYS CB . 34512 1 248 . 1 . 1 21 21 LYS CG C 13 24.94 0.25 . 1 . . . 1 A 379 LYS CG . 34512 1 249 . 1 . 1 21 21 LYS CD C 13 29.37 0.25 . 1 . . . 1 A 379 LYS CD . 34512 1 250 . 1 . 1 21 21 LYS CE C 13 41.98 0.25 . 1 . . . 1 A 379 LYS CE . 34512 1 251 . 1 . 1 21 21 LYS N N 15 121.04 0.15 . 1 . . . 1 A 379 LYS N . 34512 1 252 . 1 . 1 22 22 HIS H H 1 7.97 0.02 . 1 . . . 1 A 380 HIS H . 34512 1 253 . 1 . 1 22 22 HIS HA H 1 4.60 0.02 . 1 . . . 1 A 380 HIS HA . 34512 1 254 . 1 . 1 22 22 HIS HB2 H 1 3.31 0.02 . 2 . . . 1 A 380 HIS HB2 . 34512 1 255 . 1 . 1 22 22 HIS HB3 H 1 3.16 0.02 . 2 . . . 1 A 380 HIS HB3 . 34512 1 256 . 1 . 1 22 22 HIS HD2 H 1 7.25 0.02 . 1 . . . 1 A 380 HIS HD2 . 34512 1 257 . 1 . 1 22 22 HIS HE1 H 1 8.34 0.02 . 1 . . . 1 A 380 HIS HE1 . 34512 1 258 . 1 . 1 22 22 HIS C C 13 175.20 0.25 . 1 . . . 1 A 380 HIS C . 34512 1 259 . 1 . 1 22 22 HIS CA C 13 56.40 0.25 . 1 . . . 1 A 380 HIS CA . 34512 1 260 . 1 . 1 22 22 HIS CB C 13 29.29 0.25 . 1 . . . 1 A 380 HIS CB . 34512 1 261 . 1 . 1 22 22 HIS CD2 C 13 120.17 0.25 . 1 . . . 1 A 380 HIS CD2 . 34512 1 262 . 1 . 1 22 22 HIS CE1 C 13 137.10 0.25 . 1 . . . 1 A 380 HIS CE1 . 34512 1 263 . 1 . 1 22 22 HIS N N 15 116.66 0.15 . 1 . . . 1 A 380 HIS N . 34512 1 264 . 1 . 1 23 23 GLN H H 1 7.94 0.02 . 1 . . . 1 A 381 GLN H . 34512 1 265 . 1 . 1 23 23 GLN HA H 1 4.25 0.02 . 1 . . . 1 A 381 GLN HA . 34512 1 266 . 1 . 1 23 23 GLN HB2 H 1 2.08 0.02 . 2 . . . 1 A 381 GLN HB2 . 34512 1 267 . 1 . 1 23 23 GLN HB3 H 1 2.13 0.02 . 2 . . . 1 A 381 GLN HB3 . 34512 1 268 . 1 . 1 23 23 GLN HG2 H 1 2.39 0.02 . 2 . . . 1 A 381 GLN HG2 . 34512 1 269 . 1 . 1 23 23 GLN HG3 H 1 2.39 0.02 . 2 . . . 1 A 381 GLN HG3 . 34512 1 270 . 1 . 1 23 23 GLN HE21 H 1 7.48 0.02 . 1 . . . 1 A 381 GLN HE21 . 34512 1 271 . 1 . 1 23 23 GLN HE22 H 1 6.86 0.02 . 1 . . . 1 A 381 GLN HE22 . 34512 1 272 . 1 . 1 23 23 GLN C C 13 176.11 0.25 . 1 . . . 1 A 381 GLN C . 34512 1 273 . 1 . 1 23 23 GLN CA C 13 56.42 0.25 . 1 . . . 1 A 381 GLN CA . 34512 1 274 . 1 . 1 23 23 GLN CB C 13 29.15 0.25 . 1 . . . 1 A 381 GLN CB . 34512 1 275 . 1 . 1 23 23 GLN CG C 13 33.84 0.25 . 1 . . . 1 A 381 GLN CG . 34512 1 276 . 1 . 1 23 23 GLN N N 15 119.51 0.15 . 1 . . . 1 A 381 GLN N . 34512 1 277 . 1 . 1 23 23 GLN NE2 N 15 111.72 0.15 . 1 . . . 1 A 381 GLN NE2 . 34512 1 278 . 1 . 1 24 24 LEU H H 1 8.06 0.02 . 1 . . . 1 A 382 LEU H . 34512 1 279 . 1 . 1 24 24 LEU HA H 1 4.30 0.02 . 1 . . . 1 A 382 LEU HA . 34512 1 280 . 1 . 1 24 24 LEU HB2 H 1 1.66 0.02 . 2 . . . 1 A 382 LEU HB2 . 34512 1 281 . 1 . 1 24 24 LEU HB3 H 1 1.56 0.02 . 2 . . . 1 A 382 LEU HB3 . 34512 1 282 . 1 . 1 24 24 LEU HD11 H 1 0.88 0.02 . 2 . . . 1 A 382 LEU HD11 . 34512 1 283 . 1 . 1 24 24 LEU HD12 H 1 0.88 0.02 . 2 . . . 1 A 382 LEU HD12 . 34512 1 284 . 1 . 1 24 24 LEU HD13 H 1 0.88 0.02 . 2 . . . 1 A 382 LEU HD13 . 34512 1 285 . 1 . 1 24 24 LEU HD21 H 1 0.87 0.02 . 2 . . . 1 A 382 LEU HD21 . 34512 1 286 . 1 . 1 24 24 LEU HD22 H 1 0.87 0.02 . 2 . . . 1 A 382 LEU HD22 . 34512 1 287 . 1 . 1 24 24 LEU HD23 H 1 0.87 0.02 . 2 . . . 1 A 382 LEU HD23 . 34512 1 288 . 1 . 1 24 24 LEU C C 13 176.81 0.25 . 1 . . . 1 A 382 LEU C . 34512 1 289 . 1 . 1 24 24 LEU CA C 13 55.31 0.25 . 1 . . . 1 A 382 LEU CA . 34512 1 290 . 1 . 1 24 24 LEU CB C 13 42.42 0.25 . 1 . . . 1 A 382 LEU CB . 34512 1 291 . 1 . 1 24 24 LEU CD1 C 13 24.44 0.25 . 2 . . . 1 A 382 LEU CD1 . 34512 1 292 . 1 . 1 24 24 LEU CD2 C 13 24.50 0.25 . 2 . . . 1 A 382 LEU CD2 . 34512 1 293 . 1 . 1 24 24 LEU N N 15 121.39 0.15 . 1 . . . 1 A 382 LEU N . 34512 1 294 . 1 . 1 25 25 ASN H H 1 8.30 0.02 . 1 . . . 1 A 383 ASN H . 34512 1 295 . 1 . 1 25 25 ASN HA H 1 4.99 0.02 . 1 . . . 1 A 383 ASN HA . 34512 1 296 . 1 . 1 25 25 ASN HB2 H 1 2.68 0.02 . 2 . . . 1 A 383 ASN HB2 . 34512 1 297 . 1 . 1 25 25 ASN HB3 H 1 2.84 0.02 . 2 . . . 1 A 383 ASN HB3 . 34512 1 298 . 1 . 1 25 25 ASN HD21 H 1 6.94 0.02 . 1 . . . 1 A 383 ASN HD21 . 34512 1 299 . 1 . 1 25 25 ASN HD22 H 1 7.64 0.02 . 1 . . . 1 A 383 ASN HD22 . 34512 1 300 . 1 . 1 25 25 ASN CA C 13 51.22 0.25 . 1 . . . 1 A 383 ASN CA . 34512 1 301 . 1 . 1 25 25 ASN CB C 13 39.06 0.25 . 1 . . . 1 A 383 ASN CB . 34512 1 302 . 1 . 1 25 25 ASN N N 15 119.54 0.15 . 1 . . . 1 A 383 ASN N . 34512 1 303 . 1 . 1 25 25 ASN ND2 N 15 113.11 0.15 . 1 . . . 1 A 383 ASN ND2 . 34512 1 304 . 1 . 1 26 26 PRO HA H 1 4.39 0.02 . 1 . . . 1 A 384 PRO HA . 34512 1 305 . 1 . 1 26 26 PRO HB2 H 1 2.27 0.02 . 2 . . . 1 A 384 PRO HB2 . 34512 1 306 . 1 . 1 26 26 PRO HB3 H 1 1.95 0.02 . 2 . . . 1 A 384 PRO HB3 . 34512 1 307 . 1 . 1 26 26 PRO HG2 H 1 2.00 0.02 . 2 . . . 1 A 384 PRO HG2 . 34512 1 308 . 1 . 1 26 26 PRO HG3 H 1 2.01 0.02 . 2 . . . 1 A 384 PRO HG3 . 34512 1 309 . 1 . 1 26 26 PRO HD2 H 1 3.72 0.02 . 2 . . . 1 A 384 PRO HD2 . 34512 1 310 . 1 . 1 26 26 PRO HD3 H 1 3.72 0.02 . 2 . . . 1 A 384 PRO HD3 . 34512 1 311 . 1 . 1 26 26 PRO C C 13 177.05 0.25 . 1 . . . 1 A 384 PRO C . 34512 1 312 . 1 . 1 26 26 PRO CA C 13 63.54 0.25 . 1 . . . 1 A 384 PRO CA . 34512 1 313 . 1 . 1 26 26 PRO CB C 13 32.08 0.25 . 1 . . . 1 A 384 PRO CB . 34512 1 314 . 1 . 1 26 26 PRO CG C 13 27.20 0.25 . 1 . . . 1 A 384 PRO CG . 34512 1 315 . 1 . 1 26 26 PRO CD C 13 50.63 0.25 . 1 . . . 1 A 384 PRO CD . 34512 1 316 . 1 . 1 27 27 LYS H H 1 8.30 0.02 . 1 . . . 1 A 385 LYS H . 34512 1 317 . 1 . 1 27 27 LYS HA H 1 4.30 0.02 . 1 . . . 1 A 385 LYS HA . 34512 1 318 . 1 . 1 27 27 LYS HB2 H 1 1.83 0.02 . 2 . . . 1 A 385 LYS HB2 . 34512 1 319 . 1 . 1 27 27 LYS HB3 H 1 1.75 0.02 . 2 . . . 1 A 385 LYS HB3 . 34512 1 320 . 1 . 1 27 27 LYS HG2 H 1 1.43 0.02 . 2 . . . 1 A 385 LYS HG2 . 34512 1 321 . 1 . 1 27 27 LYS HG3 H 1 1.45 0.02 . 2 . . . 1 A 385 LYS HG3 . 34512 1 322 . 1 . 1 27 27 LYS HD2 H 1 1.68 0.02 . 1 . . . 1 A 385 LYS HD2 . 34512 1 323 . 1 . 1 27 27 LYS HD3 H 1 1.68 0.02 . 1 . . . 1 A 385 LYS HD3 . 34512 1 324 . 1 . 1 27 27 LYS HE2 H 1 3.01 0.02 . 2 . . . 1 A 385 LYS HE2 . 34512 1 325 . 1 . 1 27 27 LYS HE3 H 1 3.01 0.02 . 2 . . . 1 A 385 LYS HE3 . 34512 1 326 . 1 . 1 27 27 LYS C C 13 176.46 0.25 . 1 . . . 1 A 385 LYS C . 34512 1 327 . 1 . 1 27 27 LYS CA C 13 56.23 0.25 . 1 . . . 1 A 385 LYS CA . 34512 1 328 . 1 . 1 27 27 LYS CB C 13 32.88 0.25 . 1 . . . 1 A 385 LYS CB . 34512 1 329 . 1 . 1 27 27 LYS CG C 13 24.63 0.25 . 1 . . . 1 A 385 LYS CG . 34512 1 330 . 1 . 1 27 27 LYS CD C 13 29.00 0.25 . 1 . . . 1 A 385 LYS CD . 34512 1 331 . 1 . 1 27 27 LYS CE C 13 42.11 0.25 . 1 . . . 1 A 385 LYS CE . 34512 1 332 . 1 . 1 27 27 LYS N N 15 120.35 0.15 . 1 . . . 1 A 385 LYS N . 34512 1 333 . 1 . 1 28 28 ASP H H 1 8.21 0.02 . 1 . . . 1 A 386 ASP H . 34512 1 334 . 1 . 1 28 28 ASP HA H 1 4.56 0.02 . 1 . . . 1 A 386 ASP HA . 34512 1 335 . 1 . 1 28 28 ASP HB2 H 1 2.72 0.02 . 2 . . . 1 A 386 ASP HB2 . 34512 1 336 . 1 . 1 28 28 ASP HB3 H 1 2.61 0.02 . 2 . . . 1 A 386 ASP HB3 . 34512 1 337 . 1 . 1 28 28 ASP C C 13 175.94 0.25 . 1 . . . 1 A 386 ASP C . 34512 1 338 . 1 . 1 28 28 ASP CA C 13 54.57 0.25 . 1 . . . 1 A 386 ASP CA . 34512 1 339 . 1 . 1 28 28 ASP CB C 13 41.07 0.25 . 1 . . . 1 A 386 ASP CB . 34512 1 340 . 1 . 1 28 28 ASP N N 15 120.93 0.15 . 1 . . . 1 A 386 ASP N . 34512 1 341 . 1 . 1 29 29 ASN H H 1 8.28 0.02 . 1 . . . 1 A 387 ASN H . 34512 1 342 . 1 . 1 29 29 ASN HA H 1 4.69 0.02 . 1 . . . 1 A 387 ASN HA . 34512 1 343 . 1 . 1 29 29 ASN HB2 H 1 2.82 0.02 . 2 . . . 1 A 387 ASN HB2 . 34512 1 344 . 1 . 1 29 29 ASN HB3 H 1 2.73 0.02 . 2 . . . 1 A 387 ASN HB3 . 34512 1 345 . 1 . 1 29 29 ASN HD21 H 1 7.60 0.02 . 1 . . . 1 A 387 ASN HD21 . 34512 1 346 . 1 . 1 29 29 ASN HD22 H 1 6.88 0.02 . 1 . . . 1 A 387 ASN HD22 . 34512 1 347 . 1 . 1 29 29 ASN C C 13 174.81 0.25 . 1 . . . 1 A 387 ASN C . 34512 1 348 . 1 . 1 29 29 ASN CA C 13 53.31 0.25 . 1 . . . 1 A 387 ASN CA . 34512 1 349 . 1 . 1 29 29 ASN CB C 13 39.17 0.25 . 1 . . . 1 A 387 ASN CB . 34512 1 350 . 1 . 1 29 29 ASN N N 15 118.33 0.15 . 1 . . . 1 A 387 ASN N . 34512 1 351 . 1 . 1 29 29 ASN ND2 N 15 112.85 0.15 . 1 . . . 1 A 387 ASN ND2 . 34512 1 352 . 1 . 1 30 30 ASP H H 1 8.34 0.02 . 1 . . . 1 A 388 ASP H . 34512 1 353 . 1 . 1 30 30 ASP HA H 1 4.61 0.02 . 1 . . . 1 A 388 ASP HA . 34512 1 354 . 1 . 1 30 30 ASP HB2 H 1 2.71 0.02 . 2 . . . 1 A 388 ASP HB2 . 34512 1 355 . 1 . 1 30 30 ASP HB3 H 1 2.63 0.02 . 2 . . . 1 A 388 ASP HB3 . 34512 1 356 . 1 . 1 30 30 ASP C C 13 175.95 0.25 . 1 . . . 1 A 388 ASP C . 34512 1 357 . 1 . 1 30 30 ASP CA C 13 54.51 0.25 . 1 . . . 1 A 388 ASP CA . 34512 1 358 . 1 . 1 30 30 ASP CB C 13 41.03 0.25 . 1 . . . 1 A 388 ASP CB . 34512 1 359 . 1 . 1 30 30 ASP N N 15 120.78 0.15 . 1 . . . 1 A 388 ASP N . 34512 1 360 . 1 . 1 31 31 VAL H H 1 7.91 0.02 . 1 . . . 1 A 389 VAL H . 34512 1 361 . 1 . 1 31 31 VAL HA H 1 4.12 0.02 . 1 . . . 1 A 389 VAL HA . 34512 1 362 . 1 . 1 31 31 VAL HB H 1 2.07 0.02 . 1 . . . 1 A 389 VAL HB . 34512 1 363 . 1 . 1 31 31 VAL HG11 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG11 . 34512 1 364 . 1 . 1 31 31 VAL HG12 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG12 . 34512 1 365 . 1 . 1 31 31 VAL HG13 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG13 . 34512 1 366 . 1 . 1 31 31 VAL HG21 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG21 . 34512 1 367 . 1 . 1 31 31 VAL HG22 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG22 . 34512 1 368 . 1 . 1 31 31 VAL HG23 H 1 0.91 0.02 . 1 . . . 1 A 389 VAL HG23 . 34512 1 369 . 1 . 1 31 31 VAL C C 13 175.75 0.25 . 1 . . . 1 A 389 VAL C . 34512 1 370 . 1 . 1 31 31 VAL CA C 13 62.04 0.25 . 1 . . . 1 A 389 VAL CA . 34512 1 371 . 1 . 1 31 31 VAL CB C 13 33.00 0.25 . 1 . . . 1 A 389 VAL CB . 34512 1 372 . 1 . 1 31 31 VAL CG1 C 13 20.44 0.25 . 2 . . . 1 A 389 VAL CG1 . 34512 1 373 . 1 . 1 31 31 VAL CG2 C 13 21.02 0.25 . 2 . . . 1 A 389 VAL CG2 . 34512 1 374 . 1 . 1 31 31 VAL N N 15 119.18 0.15 . 1 . . . 1 A 389 VAL N . 34512 1 375 . 1 . 1 32 32 GLU H H 1 8.39 0.02 . 1 . . . 1 A 390 GLU H . 34512 1 376 . 1 . 1 32 32 GLU HA H 1 4.32 0.02 . 1 . . . 1 A 390 GLU HA . 34512 1 377 . 1 . 1 32 32 GLU HB2 H 1 2.06 0.02 . 2 . . . 1 A 390 GLU HB2 . 34512 1 378 . 1 . 1 32 32 GLU HB3 H 1 1.91 0.02 . 2 . . . 1 A 390 GLU HB3 . 34512 1 379 . 1 . 1 32 32 GLU HG2 H 1 2.23 0.02 . 2 . . . 1 A 390 GLU HG2 . 34512 1 380 . 1 . 1 32 32 GLU HG3 H 1 2.28 0.02 . 2 . . . 1 A 390 GLU HG3 . 34512 1 381 . 1 . 1 32 32 GLU C C 13 175.28 0.25 . 1 . . . 1 A 390 GLU C . 34512 1 382 . 1 . 1 32 32 GLU CA C 13 56.26 0.25 . 1 . . . 1 A 390 GLU CA . 34512 1 383 . 1 . 1 32 32 GLU CB C 13 30.30 0.25 . 1 . . . 1 A 390 GLU CB . 34512 1 384 . 1 . 1 32 32 GLU CG C 13 36.24 0.25 . 1 . . . 1 A 390 GLU CG . 34512 1 385 . 1 . 1 32 32 GLU N N 15 125.16 0.15 . 1 . . . 1 A 390 GLU N . 34512 1 386 . 1 . 1 33 33 LEU H H 1 7.92 0.02 . 1 . . . 1 A 391 LEU H . 34512 1 387 . 1 . 1 33 33 LEU HA H 1 4.17 0.02 . 1 . . . 1 A 391 LEU HA . 34512 1 388 . 1 . 1 33 33 LEU HB2 H 1 1.57 0.02 . 2 . . . 1 A 391 LEU HB2 . 34512 1 389 . 1 . 1 33 33 LEU HB3 H 1 1.57 0.02 . 2 . . . 1 A 391 LEU HB3 . 34512 1 390 . 1 . 1 33 33 LEU HD11 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD11 . 34512 1 391 . 1 . 1 33 33 LEU HD12 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD12 . 34512 1 392 . 1 . 1 33 33 LEU HD13 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD13 . 34512 1 393 . 1 . 1 33 33 LEU HD21 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD21 . 34512 1 394 . 1 . 1 33 33 LEU HD22 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD22 . 34512 1 395 . 1 . 1 33 33 LEU HD23 H 1 0.90 0.02 . 1 . . . 1 A 391 LEU HD23 . 34512 1 396 . 1 . 1 33 33 LEU CA C 13 56.68 0.25 . 1 . . . 1 A 391 LEU CA . 34512 1 397 . 1 . 1 33 33 LEU CB C 13 43.42 0.25 . 1 . . . 1 A 391 LEU CB . 34512 1 398 . 1 . 1 33 33 LEU CD1 C 13 24.99 0.25 . 2 . . . 1 A 391 LEU CD1 . 34512 1 399 . 1 . 1 33 33 LEU CD2 C 13 25.14 0.25 . 2 . . . 1 A 391 LEU CD2 . 34512 1 400 . 1 . 1 33 33 LEU N N 15 129.84 0.15 . 1 . . . 1 A 391 LEU N . 34512 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 34512 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 121.161 8.011 7.686 1 T 3.056e+05 0.00e+00 a 0 0 0 0 0 2 117.825 7.904 8.663 1 T 1.826e+05 0.00e+00 a 0 0 0 0 0 3 121.574 8.361 7.900 1 T 3.146e+05 0.00e+00 a 0 0 0 0 0 4 121.619 8.662 7.903 1 T 2.060e+05 0.00e+00 a 0 0 0 0 0 5 120.719 8.030 8.366 1 T 3.077e+05 0.00e+00 a 0 0 0 0 0 6 120.720 7.901 8.367 1 T 2.413e+05 0.00e+00 a 0 0 0 0 0 7 119.316 8.364 8.014 1 T 3.960e+05 0.00e+00 a 0 0 0 0 0 8 119.376 7.686 8.015 1 T 3.001e+05 0.00e+00 a 0 0 0 0 0 11 119.632 3.980 8.008 1 T 1.489e+05 0.00e+00 a 0 0 0 0 0 13 125.182 4.092 8.210 1 T 4.035e+05 0.00e+00 a 0 0 0 0 0 14 125.194 1.682 8.212 1 T 1.272e+05 0.00e+00 a 0 0 0 0 0 15 125.281 0.876 8.214 1 T 8.075e+04 0.00e+00 a 0 0 0 0 0 16 123.233 2.777 8.360 1 T 5.061e+04 0.00e+00 a 0 0 0 0 0 17 123.239 2.681 8.362 1 T 6.648e+04 0.00e+00 a 0 0 0 0 0 18 123.182 4.047 8.360 1 T 2.355e+05 0.00e+00 a 0 0 0 0 0 19 121.200 2.896 8.097 1 T 1.282e+05 0.00e+00 a 0 0 0 0 0 20 121.269 3.060 8.097 1 T 7.704e+04 0.00e+00 a 0 0 0 0 0 21 121.237 4.714 8.099 1 T 7.734e+05 0.00e+00 a 0 0 0 0 0 22 116.707 3.849 8.301 1 T 1.428e+05 0.00e+00 a 0 0 0 0 0 23 116.733 4.491 8.302 1 T 2.938e+05 0.00e+00 a 0 0 0 0 0 25 120.167 0.931 7.963 1 T 2.388e+05 0.00e+00 a 0 0 0 0 0 26 120.236 2.171 7.962 1 T 1.361e+05 0.00e+00 a 0 0 0 0 0 27 120.177 3.849 7.959 1 T 5.997e+04 0.00e+00 a 0 0 0 0 0 29 120.201 4.467 7.963 1 T 3.379e+05 0.00e+00 a 0 0 0 0 0 30 120.205 4.161 7.964 1 T 1.110e+05 0.00e+00 a 0 0 0 0 0 31 123.220 4.161 7.963 1 T 3.340e+05 0.00e+00 a 0 0 0 0 0 32 123.227 4.297 7.962 1 T 1.668e+05 0.00e+00 a 0 0 0 0 0 33 123.221 0.923 7.964 1 T 1.106e+05 0.00e+00 a 0 0 0 0 0 34 123.210 1.623 7.963 1 T 4.146e+05 0.00e+00 a 0 0 0 0 0 35 123.177 2.168 7.962 1 T 5.473e+04 0.00e+00 a 0 0 0 0 0 36 120.403 4.314 8.182 1 T 3.418e+05 0.00e+00 a 0 0 0 0 0 37 120.437 4.633 8.183 1 T 2.030e+05 0.00e+00 a 0 0 0 0 0 38 120.439 2.580 8.184 1 T 1.777e+05 0.00e+00 a 0 0 0 0 0 39 122.004 1.645 7.805 1 T 6.531e+05 0.00e+00 a 0 0 0 0 0 40 122.028 0.853 7.801 1 T 9.100e+04 0.00e+00 a 0 0 0 0 0 41 122.009 4.647 7.806 1 T 4.076e+05 0.00e+00 a 0 0 0 0 0 42 113.467 4.550 8.748 1 T 5.061e+05 0.00e+00 a 0 0 0 0 0 43 113.474 4.366 8.743 1 T 1.589e+05 0.00e+00 a 0 0 0 0 0 44 113.460 2.273 8.747 1 T 3.054e+05 0.00e+00 a 0 0 0 0 0 45 113.464 1.338 8.748 1 T 2.755e+05 0.00e+00 a 0 0 0 0 0 46 113.504 1.588 8.747 1 T 1.416e+05 0.00e+00 a 0 0 0 0 0 47 113.508 0.829 8.747 1 T 5.405e+04 0.00e+00 a 0 0 0 0 0 48 113.451 1.986 8.746 1 T 6.539e+04 0.00e+00 a 0 0 0 0 0 49 123.539 1.457 8.706 1 T 5.494e+05 0.00e+00 a 0 0 0 0 0 50 123.520 4.368 8.706 1 T 4.928e+05 0.00e+00 a 0 0 0 0 0 51 123.523 4.100 8.705 1 T 1.948e+05 0.00e+00 a 0 0 0 0 0 52 123.542 4.613 8.707 1 T 3.335e+05 0.00e+00 a 0 0 0 0 0 53 117.795 4.074 8.662 1 T 3.135e+05 0.00e+00 a 0 0 0 0 0 54 117.799 4.624 8.663 1 T 1.604e+05 0.00e+00 a 0 0 0 0 0 56 121.617 4.070 7.904 1 T 2.912e+05 0.00e+00 a 0 0 0 0 0 57 120.730 1.611 8.367 1 T 4.651e+05 0.00e+00 a 0 0 0 0 0 58 120.715 1.750 8.367 1 T 3.702e+05 0.00e+00 a 0 0 0 0 0 59 120.721 1.966 8.368 1 T 8.090e+04 0.00e+00 a 0 0 0 0 0 60 120.734 2.273 8.366 1 T 1.866e+05 0.00e+00 a 0 0 0 0 0 61 120.729 4.072 8.367 1 T 3.656e+05 0.00e+00 a 0 0 0 0 0 62 119.293 4.044 8.014 1 T 3.467e+05 0.00e+00 a 0 0 0 0 0 63 119.284 2.063 8.015 1 T 5.611e+05 0.00e+00 a 0 0 0 0 0 64 121.178 1.492 7.686 1 T 6.191e+05 0.00e+00 a 0 0 0 0 0 65 121.186 2.074 7.687 1 T 1.968e+05 0.00e+00 a 0 0 0 0 0 66 121.163 2.326 7.680 1 T 5.725e+04 0.00e+00 a 0 0 0 0 0 67 121.180 4.046 7.687 1 T 2.103e+05 0.00e+00 a 0 0 0 0 0 68 121.196 4.185 7.687 1 T 2.799e+05 0.00e+00 a 0 0 0 0 0 70 117.712 4.189 7.706 1 T 1.151e+05 0.00e+00 a 0 0 0 0 0 72 117.754 4.064 7.704 1 T 1.344e+05 0.00e+00 a 0 0 0 0 0 74 117.737 3.927 7.708 1 T 1.717e+05 0.00e+00 a 0 0 0 0 0 75 117.724 0.848 7.705 1 T 1.295e+05 0.00e+00 a 0 0 0 0 0 76 117.726 1.192 7.706 1 T 1.436e+05 0.00e+00 a 0 0 0 0 0 77 117.745 1.596 7.707 1 T 2.587e+05 0.00e+00 a 0 0 0 0 0 78 117.721 1.488 7.707 1 T 1.723e+05 0.00e+00 a 0 0 0 0 0 79 117.718 1.900 7.706 1 T 3.626e+05 0.00e+00 a 0 0 0 0 0 80 121.045 3.922 7.857 1 T 1.449e+05 0.00e+00 a 0 0 0 0 0 81 121.029 4.039 7.857 1 T 2.706e+05 0.00e+00 a 0 0 0 0 0 82 121.075 0.854 7.854 1 T 7.859e+04 0.00e+00 a 0 0 0 0 0 83 121.067 1.316 7.856 1 T 5.611e+04 0.00e+00 a 0 0 0 0 0 84 121.028 1.610 7.854 1 T 7.080e+04 0.00e+00 a 0 0 0 0 0 85 121.033 1.905 7.856 1 T 1.739e+05 0.00e+00 a 0 0 0 0 0 86 121.027 1.769 7.856 1 T 5.145e+05 0.00e+00 a 0 0 0 0 0 87 121.022 1.456 7.856 1 T 1.196e+05 0.00e+00 a 0 0 0 0 0 88 116.612 4.606 7.974 1 T 1.265e+05 0.00e+00 a 0 0 0 0 0 89 116.630 4.039 7.976 1 T 8.504e+04 0.00e+00 a 0 0 0 0 0 90 116.647 3.304 7.974 1 T 7.713e+04 0.00e+00 a 0 0 0 0 0 91 116.655 3.155 7.974 1 T 1.419e+05 0.00e+00 a 0 0 0 0 0 92 116.625 1.763 7.976 1 T 7.033e+04 0.00e+00 a 0 0 0 0 0 93 119.527 2.098 7.944 1 T 1.272e+05 0.00e+00 a 0 0 0 0 0 94 119.515 4.621 7.940 1 T 1.221e+05 0.00e+00 a 0 0 0 0 0 95 119.459 4.256 7.944 1 T 8.448e+04 0.00e+00 a 0 0 0 0 0 96 121.389 4.256 8.063 1 T 3.150e+05 0.00e+00 a 0 0 0 0 0 97 121.386 1.669 8.064 1 T 4.139e+05 0.00e+00 a 0 0 0 0 0 98 121.406 1.548 8.063 1 T 1.015e+05 0.00e+00 a 0 0 0 0 0 99 121.389 2.114 8.065 1 T 7.702e+04 0.00e+00 a 0 0 0 0 0 100 119.498 4.295 8.294 1 T 2.112e+05 0.00e+00 a 0 0 0 0 0 101 120.359 4.403 8.298 1 T 3.937e+05 0.00e+00 a 0 0 0 0 0 103 120.368 1.752 8.299 1 T 1.292e+05 0.00e+00 a 0 0 0 0 0 106 120.402 1.978 8.296 1 T 8.378e+04 0.00e+00 a 0 0 0 0 0 107 120.940 4.302 8.208 1 T 2.543e+05 0.00e+00 a 0 0 0 0 0 108 121.033 4.563 8.202 1 T 1.508e+05 0.00e+00 a 0 0 0 0 0 109 118.335 4.565 8.278 1 T 2.074e+05 0.00e+00 a 0 0 0 0 0 110 120.772 4.662 8.339 1 T 1.572e+05 0.00e+00 a 0 0 0 0 0 111 125.167 4.129 8.392 1 T 1.942e+05 0.00e+00 a 0 0 0 0 0 112 122.018 4.562 7.806 1 T 1.413e+05 0.00e+00 a 0 0 0 0 0 114 119.546 2.682 8.298 1 T 1.078e+05 0.00e+00 a 0 0 0 0 0 117 113.143 2.673 7.641 1 T 5.468e+04 0.00e+00 a 0 0 0 0 0 126 123.208 1.519 7.963 1 T 7.688e+04 0.00e+00 a 0 0 0 0 0 127 125.146 1.986 8.213 1 T 3.691e+04 0.00e+00 a 0 0 0 0 0 130 121.344 0.864 8.061 1 T 6.173e+04 0.00e+00 a 0 0 0 0 0 131 122.004 1.567 7.804 1 T 1.866e+05 0.00e+00 a 0 0 0 0 0 132 120.631 0.861 8.366 1 T 8.369e+04 0.00e+00 a 0 0 0 0 0 134 120.408 0.876 8.182 1 T 5.875e+04 0.00e+00 a 0 0 0 0 0 136 125.132 1.400 8.206 1 T 7.247e+04 0.00e+00 a 0 0 0 0 0 137 121.227 4.511 8.089 1 T 1.256e+05 0.00e+00 a 0 0 0 0 0 138 117.814 2.314 8.662 1 T 1.116e+05 0.00e+00 a 0 0 0 0 0 139 117.791 2.033 8.662 1 T 3.051e+05 0.00e+00 a 0 0 0 0 0 140 117.796 1.967 8.661 1 T 1.286e+05 0.00e+00 a 0 0 0 0 0 141 117.783 1.461 8.663 1 T 2.196e+05 0.00e+00 a 0 0 0 0 0 143 121.738 4.330 7.907 1 T 5.811e+04 0.00e+00 a 0 0 0 0 0 144 119.238 2.314 8.011 1 T 2.120e+05 0.00e+00 a 0 0 0 0 0 145 116.681 4.188 7.979 1 T 4.881e+04 0.00e+00 a 0 0 0 0 0 146 121.389 4.293 8.062 1 T 2.149e+05 0.00e+00 a 0 0 0 0 0 147 119.479 4.982 8.295 1 T 1.363e+05 0.00e+00 a 0 0 0 0 0 148 119.522 2.832 8.295 1 T 6.696e+04 0.00e+00 a 0 0 0 0 0 149 120.929 2.606 8.208 1 T 1.166e+05 0.00e+00 a 0 0 0 0 0 151 118.275 2.729 8.277 1 T 8.812e+04 0.00e+00 a 0 0 0 0 0 153 118.335 4.702 8.278 1 T 1.724e+05 0.00e+00 a 0 0 0 0 0 154 119.076 4.631 7.911 1 T 1.609e+05 0.00e+00 a 0 0 0 0 0 155 119.010 4.164 7.910 1 T 7.797e+04 0.00e+00 a 0 0 0 0 0 156 120.429 1.457 8.302 1 T 5.637e+04 0.00e+00 a 0 0 0 0 0 158 120.359 1.794 8.299 1 T 9.271e+04 0.00e+00 a 0 0 0 0 0 159 119.605 2.400 7.936 1 T 9.732e+04 0.00e+00 a 0 0 0 0 0 160 125.210 1.101 8.214 1 T 4.735e+04 0.00e+00 a 0 0 0 0 0 162 125.147 3.069 8.208 1 T 4.113e+04 0.00e+00 a 0 0 0 0 0 164 123.116 4.680 8.362 1 T 1.196e+05 0.00e+00 a 0 0 0 0 0 165 123.053 3.058 8.364 1 T 4.328e+04 0.00e+00 a 0 0 0 0 0 170 116.651 2.902 8.297 1 T 5.391e+04 0.00e+00 a 0 0 0 0 0 171 116.584 3.084 8.295 1 T 3.655e+04 0.00e+00 a 0 0 0 0 0 172 116.825 1.972 8.307 1 T 3.478e+04 0.00e+00 a 0 0 0 0 0 175 116.804 7.074 8.296 1 T 4.613e+04 0.00e+00 a 0 0 0 0 0 182 120.354 1.607 8.186 1 T 7.903e+04 0.00e+00 a 0 0 0 0 0 183 120.288 2.756 8.185 1 T 8.135e+04 0.00e+00 a 0 0 0 0 0 185 120.384 4.162 8.182 1 T 6.317e+04 0.00e+00 a 0 0 0 0 0 186 120.265 4.276 8.300 1 T 6.706e+04 0.00e+00 a 0 0 0 0 0 187 120.456 7.801 8.185 1 T 1.979e+05 0.00e+00 a 0 0 0 0 0 188 120.379 7.976 8.184 1 T 2.485e+05 0.00e+00 a 0 0 0 0 0 190 122.017 2.760 7.801 1 T 4.999e+04 0.00e+00 a 0 0 0 0 0 192 121.484 4.624 7.904 1 T 6.650e+04 0.00e+00 a 0 0 0 0 0 193 121.590 1.997 7.903 1 T 1.979e+05 0.00e+00 a 0 0 0 0 0 194 121.693 2.264 7.902 1 T 4.279e+05 0.00e+00 a 0 0 0 0 0 195 121.693 2.327 7.903 1 T 3.155e+05 0.00e+00 a 0 0 0 0 0 196 119.317 1.755 8.015 1 T 2.134e+05 0.00e+00 a 0 0 0 0 0 197 119.330 1.596 8.013 1 T 1.528e+05 0.00e+00 a 0 0 0 0 0 200 121.186 2.048 7.685 1 T 1.968e+05 0.00e+00 a 0 0 0 0 0 201 121.389 2.080 8.065 1 T 6.605e+04 0.00e+00 a 0 0 0 0 0 202 119.482 1.558 8.295 1 T 4.412e+04 0.00e+00 a 0 0 0 0 0 203 119.511 1.675 8.296 1 T 4.450e+04 0.00e+00 a 0 0 0 0 0 204 119.505 2.416 8.290 1 T 6.387e+04 0.00e+00 a 0 0 0 0 0 205 120.890 2.730 8.203 1 T 8.799e+04 0.00e+00 a 0 0 0 0 0 206 120.715 2.642 8.336 1 T 6.697e+04 0.00e+00 a 0 0 0 0 0 208 119.197 2.080 7.907 1 T 5.656e+04 0.00e+00 a 0 0 0 0 0 209 118.975 7.040 7.917 1 T 1.169e+05 0.00e+00 a 0 0 0 0 0 211 125.197 4.308 8.402 1 T 6.138e+04 0.00e+00 a 0 0 0 0 0 212 129.939 4.322 7.909 1 T 1.209e+05 0.00e+00 a 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . aliased 10 ppm . . . 120.9 . . 34512 1 2 . . H 1 H-aliphatic . folded 12 ppm . . . 4.772 . . 34512 1 3 . . H 1 HN . folded 2.35 ppm . . . 4.772 . . 34512 1 stop_ save_