data_30928 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30928 _Entry.Title ; Solution structure of peptide toxin MIITX2-Mg1a from the venom of the Australian giant red bull ant Myrmecia gulosa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-23 _Entry.Accession_date 2021-06-23 _Entry.Last_release_date 2021-07-15 _Entry.Original_release_date 2021-07-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Chin Y. K. . . 30928 2 D. Eagle D. . . . 30928 3 K. Bankala K. . . . 30928 4 S. Robinson S. D. . . 30928 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30928 'chemical mimicry' . 30928 'convergent evolution' . 30928 'epidermal growth factor receptor' . 30928 hormone . 30928 'molecular mimicry' . 30928 peptide . 30928 'venom toxin' . 30928 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30928 spectral_peak_list 3 30928 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 30928 '15N chemical shifts' 50 30928 '1H chemical shifts' 302 30928 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 . . 2022-02-04 . original BMRB . 30928 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7R6P 'BMRB Entry Tracking System' 30928 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30928 _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 structure of peptide toxin MIITX2-Mg1a from the venom of the Australian giant red bull ant Myrmecia gulosa ; _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 D. Eagle D. . . . 30928 1 2 N. Saez N. J. . . 30928 1 3 K. Bankala K. . . . 30928 1 4 J. Bradford J. . . . 30928 1 5 Y. Chin Y. K. . . 30928 1 6 H. Starobova H. . . . 30928 1 7 A. Mueller A. . . . 30928 1 8 J. Deuis J. . . . 30928 1 9 M. Reichelt M. E. . . 30928 1 10 E. Undheim E. A.B. . . 30928 1 11 R. Norton R. S. . . 30928 1 12 W. Thomas W. G. . . 30928 1 13 I. Vetter I. . . . 30928 1 14 G. King G. F. . . 30928 1 15 S. Robinson S. D. . . 30928 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30928 _Assembly.ID 1 _Assembly.Name U-myrmeciitoxin(02)-Mg1a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30928 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30928 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 30928 1 3 disulfide single . 1 . 1 CYS 36 36 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 30928 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30928 _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 ; GDISDYGDPCSDDLKDYCIH GDCFFLKELNQPACRCYTGY YGSRCEHIDHN ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5861.392 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MIITX(02)-Mg1a common 30928 1 U-MIITX(02)-Mg1a common 30928 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30928 1 2 . ASP . 30928 1 3 . ILE . 30928 1 4 . SER . 30928 1 5 . ASP . 30928 1 6 . TYR . 30928 1 7 . GLY . 30928 1 8 . ASP . 30928 1 9 . PRO . 30928 1 10 . CYS . 30928 1 11 . SER . 30928 1 12 . ASP . 30928 1 13 . ASP . 30928 1 14 . LEU . 30928 1 15 . LYS . 30928 1 16 . ASP . 30928 1 17 . TYR . 30928 1 18 . CYS . 30928 1 19 . ILE . 30928 1 20 . HIS . 30928 1 21 . GLY . 30928 1 22 . ASP . 30928 1 23 . CYS . 30928 1 24 . PHE . 30928 1 25 . PHE . 30928 1 26 . LEU . 30928 1 27 . LYS . 30928 1 28 . GLU . 30928 1 29 . LEU . 30928 1 30 . ASN . 30928 1 31 . GLN . 30928 1 32 . PRO . 30928 1 33 . ALA . 30928 1 34 . CYS . 30928 1 35 . ARG . 30928 1 36 . CYS . 30928 1 37 . TYR . 30928 1 38 . THR . 30928 1 39 . GLY . 30928 1 40 . TYR . 30928 1 41 . TYR . 30928 1 42 . GLY . 30928 1 43 . SER . 30928 1 44 . ARG . 30928 1 45 . CYS . 30928 1 46 . GLU . 30928 1 47 . HIS . 30928 1 48 . ILE . 30928 1 49 . ASP . 30928 1 50 . HIS . 30928 1 51 . ASN . 30928 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 30928 1 . ASP 2 2 30928 1 . ILE 3 3 30928 1 . SER 4 4 30928 1 . ASP 5 5 30928 1 . TYR 6 6 30928 1 . GLY 7 7 30928 1 . ASP 8 8 30928 1 . PRO 9 9 30928 1 . CYS 10 10 30928 1 . SER 11 11 30928 1 . ASP 12 12 30928 1 . ASP 13 13 30928 1 . LEU 14 14 30928 1 . LYS 15 15 30928 1 . ASP 16 16 30928 1 . TYR 17 17 30928 1 . CYS 18 18 30928 1 . ILE 19 19 30928 1 . HIS 20 20 30928 1 . GLY 21 21 30928 1 . ASP 22 22 30928 1 . CYS 23 23 30928 1 . PHE 24 24 30928 1 . PHE 25 25 30928 1 . LEU 26 26 30928 1 . LYS 27 27 30928 1 . GLU 28 28 30928 1 . LEU 29 29 30928 1 . ASN 30 30 30928 1 . GLN 31 31 30928 1 . PRO 32 32 30928 1 . ALA 33 33 30928 1 . CYS 34 34 30928 1 . ARG 35 35 30928 1 . CYS 36 36 30928 1 . TYR 37 37 30928 1 . THR 38 38 30928 1 . GLY 39 39 30928 1 . TYR 40 40 30928 1 . TYR 41 41 30928 1 . GLY 42 42 30928 1 . SER 43 43 30928 1 . ARG 44 44 30928 1 . CYS 45 45 30928 1 . GLU 46 46 30928 1 . HIS 47 47 30928 1 . ILE 48 48 30928 1 . ASP 49 49 30928 1 . HIS 50 50 30928 1 . ASN 51 51 30928 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 30928 _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 . 36170 organism . 'Myrmecia gulosa' 'Red bulldog ant' . . Eukaryota Metazoa Myrmecia gulosa . . . . . . . . . . . . . 30928 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 30928 _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 . . . . . . . . . . 30928 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30928 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 MIITX2-Mg1a '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 30928 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 30928 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 30928 _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' 50 . mM 30928 1 pH 6.5 . pH 30928 1 pressure 1 . atm 30928 1 temperature 293 . K 30928 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30928 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version v.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30928 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30928 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30928 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30928 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30928 2 'structure calculation' . 30928 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30928 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30928 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30928 3 'peak picking' . 30928 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30928 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen and Ad Bax' . . 30928 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30928 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 30928 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30928 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30928 _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 . . . 30928 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 900 . . . 30928 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 30928 _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 . . . . . . . . . . . . . . . . . 30928 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 1 4 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30928 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30928 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30928 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 1 10 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30928 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 30928 _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 0.251449530 . . . . . 30928 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30928 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30928 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 30928 _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' . . . 30928 1 2 '3D CBCA(CO)NH' . . . 30928 1 3 '3D HNCACB' . . . 30928 1 4 '3D HCCH-COSY' . . . 30928 1 5 '2D 1H-13C HSQC' . . . 30928 1 6 '3D 1H-13C NOESY aliphatic' . . . 30928 1 7 '3D 1H-13C NOESY aromatic' . . . 30928 1 8 '3D 1H-15N NOESY' . . . 30928 1 9 '3D HNCO' . . . 30928 1 10 '3D HNCA' . . . 30928 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 3.856 0.000 . 2 . . . . A 1 GLY HA2 . 30928 1 2 . 1 . 1 1 1 GLY C C 13 169.563 0.000 . 1 . . . . A 1 GLY C . 30928 1 3 . 1 . 1 1 1 GLY CA C 13 43.472 0.000 . 1 . . . . A 1 GLY CA . 30928 1 4 . 1 . 1 2 2 ASP H H 1 8.609 0.000 . 1 . . . . A 2 ASP H . 30928 1 5 . 1 . 1 2 2 ASP HA H 1 4.719 0.000 . 1 . . . . A 2 ASP HA . 30928 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.623 0.000 . 2 . . . . A 2 ASP HB2 . 30928 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.669 0.000 . 2 . . . . A 2 ASP HB3 . 30928 1 8 . 1 . 1 2 2 ASP C C 13 176.461 0.000 . 1 . . . . A 2 ASP C . 30928 1 9 . 1 . 1 2 2 ASP CA C 13 54.155 0.000 . 1 . . . . A 2 ASP CA . 30928 1 10 . 1 . 1 2 2 ASP CB C 13 42.435 0.000 . 1 . . . . A 2 ASP CB . 30928 1 11 . 1 . 1 2 2 ASP N N 15 120.911 0.000 . 1 . . . . A 2 ASP N . 30928 1 12 . 1 . 1 3 3 ILE H H 1 8.329 0.000 . 1 . . . . A 3 ILE H . 30928 1 13 . 1 . 1 3 3 ILE HA H 1 3.995 0.000 . 1 . . . . A 3 ILE HA . 30928 1 14 . 1 . 1 3 3 ILE HB H 1 1.796 0.000 . 1 . . . . A 3 ILE HB . 30928 1 15 . 1 . 1 3 3 ILE HG12 H 1 1.320 0.000 . 2 . . . . A 3 ILE HG12 . 30928 1 16 . 1 . 1 3 3 ILE HG13 H 1 1.077 0.000 . 2 . . . . A 3 ILE HG13 . 30928 1 17 . 1 . 1 3 3 ILE HG21 H 1 0.778 0.000 . 1 . . . . A 3 ILE HG21 . 30928 1 18 . 1 . 1 3 3 ILE HG22 H 1 0.778 0.000 . 1 . . . . A 3 ILE HG22 . 30928 1 19 . 1 . 1 3 3 ILE HG23 H 1 0.778 0.000 . 1 . . . . A 3 ILE HG23 . 30928 1 20 . 1 . 1 3 3 ILE HD11 H 1 0.782 0.000 . 1 . . . . A 3 ILE HD11 . 30928 1 21 . 1 . 1 3 3 ILE HD12 H 1 0.782 0.000 . 1 . . . . A 3 ILE HD12 . 30928 1 22 . 1 . 1 3 3 ILE HD13 H 1 0.782 0.000 . 1 . . . . A 3 ILE HD13 . 30928 1 23 . 1 . 1 3 3 ILE C C 13 176.142 0.000 . 1 . . . . A 3 ILE C . 30928 1 24 . 1 . 1 3 3 ILE CA C 13 62.217 0.000 . 1 . . . . A 3 ILE CA . 30928 1 25 . 1 . 1 3 3 ILE CB C 13 38.676 0.000 . 1 . . . . A 3 ILE CB . 30928 1 26 . 1 . 1 3 3 ILE CG1 C 13 27.418 0.027 . 1 . . . . A 3 ILE CG1 . 30928 1 27 . 1 . 1 3 3 ILE CG2 C 13 17.729 0.000 . 1 . . . . A 3 ILE CG2 . 30928 1 28 . 1 . 1 3 3 ILE CD1 C 13 13.712 0.000 . 1 . . . . A 3 ILE CD1 . 30928 1 29 . 1 . 1 3 3 ILE N N 15 120.549 0.000 . 1 . . . . A 3 ILE N . 30928 1 30 . 1 . 1 4 4 SER H H 1 8.248 0.000 . 1 . . . . A 4 SER H . 30928 1 31 . 1 . 1 4 4 SER HA H 1 4.050 0.000 . 1 . . . . A 4 SER HA . 30928 1 32 . 1 . 1 4 4 SER HB2 H 1 3.548 0.000 . 2 . . . . A 4 SER HB2 . 30928 1 33 . 1 . 1 4 4 SER HB3 H 1 3.743 0.000 . 2 . . . . A 4 SER HB3 . 30928 1 34 . 1 . 1 4 4 SER C C 13 174.557 0.000 . 1 . . . . A 4 SER C . 30928 1 35 . 1 . 1 4 4 SER CA C 13 59.477 0.000 . 1 . . . . A 4 SER CA . 30928 1 36 . 1 . 1 4 4 SER CB C 13 63.465 0.027 . 1 . . . . A 4 SER CB . 30928 1 37 . 1 . 1 4 4 SER N N 15 118.000 0.000 . 1 . . . . A 4 SER N . 30928 1 38 . 1 . 1 5 5 ASP H H 1 8.006 0.000 . 1 . . . . A 5 ASP H . 30928 1 39 . 1 . 1 5 5 ASP HA H 1 4.441 0.000 . 1 . . . . A 5 ASP HA . 30928 1 40 . 1 . 1 5 5 ASP HB2 H 1 2.368 0.000 . 2 . . . . A 5 ASP HB2 . 30928 1 41 . 1 . 1 5 5 ASP HB3 H 1 2.457 0.000 . 2 . . . . A 5 ASP HB3 . 30928 1 42 . 1 . 1 5 5 ASP C C 13 176.014 0.000 . 1 . . . . A 5 ASP C . 30928 1 43 . 1 . 1 5 5 ASP CA C 13 54.880 0.000 . 1 . . . . A 5 ASP CA . 30928 1 44 . 1 . 1 5 5 ASP CB C 13 40.754 0.004 . 1 . . . . A 5 ASP CB . 30928 1 45 . 1 . 1 5 5 ASP N N 15 121.501 0.000 . 1 . . . . A 5 ASP N . 30928 1 46 . 1 . 1 6 6 TYR H H 1 7.678 0.000 . 1 . . . . A 6 TYR H . 30928 1 47 . 1 . 1 6 6 TYR HA H 1 4.412 0.000 . 1 . . . . A 6 TYR HA . 30928 1 48 . 1 . 1 6 6 TYR HB2 H 1 2.599 0.000 . 2 . . . . A 6 TYR HB2 . 30928 1 49 . 1 . 1 6 6 TYR HB3 H 1 2.529 0.000 . 2 . . . . A 6 TYR HB3 . 30928 1 50 . 1 . 1 6 6 TYR HD1 H 1 6.830 0.000 . 1 . . . . A 6 TYR HD1 . 30928 1 51 . 1 . 1 6 6 TYR HD2 H 1 6.830 0.000 . 1 . . . . A 6 TYR HD2 . 30928 1 52 . 1 . 1 6 6 TYR HE1 H 1 6.664 0.000 . 1 . . . . A 6 TYR HE1 . 30928 1 53 . 1 . 1 6 6 TYR HE2 H 1 6.664 0.000 . 1 . . . . A 6 TYR HE2 . 30928 1 54 . 1 . 1 6 6 TYR C C 13 175.418 0.000 . 1 . . . . A 6 TYR C . 30928 1 55 . 1 . 1 6 6 TYR CA C 13 57.702 0.000 . 1 . . . . A 6 TYR CA . 30928 1 56 . 1 . 1 6 6 TYR CB C 13 38.779 0.033 . 1 . . . . A 6 TYR CB . 30928 1 57 . 1 . 1 6 6 TYR CD1 C 13 132.910 0.000 . 1 . . . . A 6 TYR CD1 . 30928 1 58 . 1 . 1 6 6 TYR CE1 C 13 117.950 0.000 . 1 . . . . A 6 TYR CE1 . 30928 1 59 . 1 . 1 6 6 TYR N N 15 118.199 0.000 . 1 . . . . A 6 TYR N . 30928 1 60 . 1 . 1 7 7 GLY H H 1 7.980 0.000 . 1 . . . . A 7 GLY H . 30928 1 61 . 1 . 1 7 7 GLY HA2 H 1 4.293 0.000 . 2 . . . . A 7 GLY HA2 . 30928 1 62 . 1 . 1 7 7 GLY HA3 H 1 3.842 0.000 . 2 . . . . A 7 GLY HA3 . 30928 1 63 . 1 . 1 7 7 GLY C C 13 172.069 0.000 . 1 . . . . A 7 GLY C . 30928 1 64 . 1 . 1 7 7 GLY CA C 13 45.192 0.016 . 1 . . . . A 7 GLY CA . 30928 1 65 . 1 . 1 7 7 GLY N N 15 108.526 0.000 . 1 . . . . A 7 GLY N . 30928 1 66 . 1 . 1 8 8 ASP H H 1 8.548 0.000 . 1 . . . . A 8 ASP H . 30928 1 67 . 1 . 1 8 8 ASP HA H 1 5.192 0.000 . 1 . . . . A 8 ASP HA . 30928 1 68 . 1 . 1 8 8 ASP HB2 H 1 2.843 0.000 . 2 . . . . A 8 ASP HB2 . 30928 1 69 . 1 . 1 8 8 ASP HB3 H 1 2.618 0.000 . 2 . . . . A 8 ASP HB3 . 30928 1 70 . 1 . 1 8 8 ASP CA C 13 52.746 0.000 . 1 . . . . A 8 ASP CA . 30928 1 71 . 1 . 1 8 8 ASP CB C 13 41.333 0.002 . 1 . . . . A 8 ASP CB . 30928 1 72 . 1 . 1 8 8 ASP N N 15 122.081 0.000 . 1 . . . . A 8 ASP N . 30928 1 73 . 1 . 1 9 9 PRO HA H 1 4.417 0.000 . 1 . . . . A 9 PRO HA . 30928 1 74 . 1 . 1 9 9 PRO HB2 H 1 2.286 0.000 . 2 . . . . A 9 PRO HB2 . 30928 1 75 . 1 . 1 9 9 PRO HB3 H 1 1.751 0.000 . 2 . . . . A 9 PRO HB3 . 30928 1 76 . 1 . 1 9 9 PRO HG2 H 1 2.106 0.000 . 2 . . . . A 9 PRO HG2 . 30928 1 77 . 1 . 1 9 9 PRO HG3 H 1 2.012 0.000 . 2 . . . . A 9 PRO HG3 . 30928 1 78 . 1 . 1 9 9 PRO HD2 H 1 3.673 0.000 . 2 . . . . A 9 PRO HD2 . 30928 1 79 . 1 . 1 9 9 PRO HD3 H 1 4.045 0.000 . 2 . . . . A 9 PRO HD3 . 30928 1 80 . 1 . 1 9 9 PRO C C 13 176.944 0.000 . 1 . . . . A 9 PRO C . 30928 1 81 . 1 . 1 9 9 PRO CA C 13 63.003 0.000 . 1 . . . . A 9 PRO CA . 30928 1 82 . 1 . 1 9 9 PRO CB C 13 31.965 0.000 . 1 . . . . A 9 PRO CB . 30928 1 83 . 1 . 1 9 9 PRO CG C 13 27.980 0.008 . 1 . . . . A 9 PRO CG . 30928 1 84 . 1 . 1 9 9 PRO CD C 13 50.422 0.019 . 1 . . . . A 9 PRO CD . 30928 1 85 . 1 . 1 10 10 CYS H H 1 7.916 0.000 . 1 . . . . A 10 CYS H . 30928 1 86 . 1 . 1 10 10 CYS HA H 1 3.805 0.000 . 1 . . . . A 10 CYS HA . 30928 1 87 . 1 . 1 10 10 CYS HB2 H 1 2.682 0.000 . 1 . . . . A 10 CYS HB2 . 30928 1 88 . 1 . 1 10 10 CYS HB3 H 1 3.255 0.000 . 1 . . . . A 10 CYS HB3 . 30928 1 89 . 1 . 1 10 10 CYS C C 13 173.907 0.000 . 1 . . . . A 10 CYS C . 30928 1 90 . 1 . 1 10 10 CYS CA C 13 54.738 0.000 . 1 . . . . A 10 CYS CA . 30928 1 91 . 1 . 1 10 10 CYS CB C 13 39.291 0.067 . 1 . . . . A 10 CYS CB . 30928 1 92 . 1 . 1 10 10 CYS N N 15 119.864 0.000 . 1 . . . . A 10 CYS N . 30928 1 93 . 1 . 1 11 11 SER H H 1 8.016 0.000 . 1 . . . . A 11 SER H . 30928 1 94 . 1 . 1 11 11 SER HA H 1 4.305 0.000 . 1 . . . . A 11 SER HA . 30928 1 95 . 1 . 1 11 11 SER HB2 H 1 4.117 0.000 . 2 . . . . A 11 SER HB2 . 30928 1 96 . 1 . 1 11 11 SER HB3 H 1 3.844 0.000 . 2 . . . . A 11 SER HB3 . 30928 1 97 . 1 . 1 11 11 SER C C 13 175.756 0.000 . 1 . . . . A 11 SER C . 30928 1 98 . 1 . 1 11 11 SER CA C 13 57.725 0.000 . 1 . . . . A 11 SER CA . 30928 1 99 . 1 . 1 11 11 SER CB C 13 63.978 0.003 . 1 . . . . A 11 SER CB . 30928 1 100 . 1 . 1 11 11 SER N N 15 115.861 0.000 . 1 . . . . A 11 SER N . 30928 1 101 . 1 . 1 12 12 ASP H H 1 8.792 0.000 . 1 . . . . A 12 ASP H . 30928 1 102 . 1 . 1 12 12 ASP HA H 1 4.249 0.000 . 1 . . . . A 12 ASP HA . 30928 1 103 . 1 . 1 12 12 ASP HB2 H 1 2.639 0.000 . 2 . . . . A 12 ASP HB2 . 30928 1 104 . 1 . 1 12 12 ASP C C 13 177.534 0.000 . 1 . . . . A 12 ASP C . 30928 1 105 . 1 . 1 12 12 ASP CA C 13 57.465 0.000 . 1 . . . . A 12 ASP CA . 30928 1 106 . 1 . 1 12 12 ASP CB C 13 40.475 0.000 . 1 . . . . A 12 ASP CB . 30928 1 107 . 1 . 1 12 12 ASP N N 15 121.263 0.000 . 1 . . . . A 12 ASP N . 30928 1 108 . 1 . 1 13 13 ASP H H 1 8.596 0.000 . 1 . . . . A 13 ASP H . 30928 1 109 . 1 . 1 13 13 ASP HA H 1 4.359 0.000 . 1 . . . . A 13 ASP HA . 30928 1 110 . 1 . 1 13 13 ASP HB2 H 1 2.631 0.000 . 2 . . . . A 13 ASP HB2 . 30928 1 111 . 1 . 1 13 13 ASP HB3 H 1 2.525 0.000 . 2 . . . . A 13 ASP HB3 . 30928 1 112 . 1 . 1 13 13 ASP C C 13 176.804 0.000 . 1 . . . . A 13 ASP C . 30928 1 113 . 1 . 1 13 13 ASP CA C 13 55.723 0.000 . 1 . . . . A 13 ASP CA . 30928 1 114 . 1 . 1 13 13 ASP CB C 13 39.217 0.003 . 1 . . . . A 13 ASP CB . 30928 1 115 . 1 . 1 13 13 ASP N N 15 117.506 0.000 . 1 . . . . A 13 ASP N . 30928 1 116 . 1 . 1 14 14 LEU H H 1 7.573 0.000 . 1 . . . . A 14 LEU H . 30928 1 117 . 1 . 1 14 14 LEU HA H 1 4.539 0.000 . 1 . . . . A 14 LEU HA . 30928 1 118 . 1 . 1 14 14 LEU HB2 H 1 1.880 0.000 . 2 . . . . A 14 LEU HB2 . 30928 1 119 . 1 . 1 14 14 LEU HB3 H 1 1.526 0.000 . 2 . . . . A 14 LEU HB3 . 30928 1 120 . 1 . 1 14 14 LEU HG H 1 1.393 0.000 . 1 . . . . A 14 LEU HG . 30928 1 121 . 1 . 1 14 14 LEU HD11 H 1 0.769 0.000 . 1 . . . . A 14 LEU HD11 . 30928 1 122 . 1 . 1 14 14 LEU HD12 H 1 0.769 0.000 . 1 . . . . A 14 LEU HD12 . 30928 1 123 . 1 . 1 14 14 LEU HD13 H 1 0.769 0.000 . 1 . . . . A 14 LEU HD13 . 30928 1 124 . 1 . 1 14 14 LEU HD21 H 1 0.638 0.000 . 1 . . . . A 14 LEU HD21 . 30928 1 125 . 1 . 1 14 14 LEU HD22 H 1 0.638 0.000 . 1 . . . . A 14 LEU HD22 . 30928 1 126 . 1 . 1 14 14 LEU HD23 H 1 0.638 0.000 . 1 . . . . A 14 LEU HD23 . 30928 1 127 . 1 . 1 14 14 LEU C C 13 177.393 0.000 . 1 . . . . A 14 LEU C . 30928 1 128 . 1 . 1 14 14 LEU CA C 13 54.229 0.000 . 1 . . . . A 14 LEU CA . 30928 1 129 . 1 . 1 14 14 LEU CB C 13 43.418 0.051 . 1 . . . . A 14 LEU CB . 30928 1 130 . 1 . 1 14 14 LEU CG C 13 26.966 0.000 . 1 . . . . A 14 LEU CG . 30928 1 131 . 1 . 1 14 14 LEU CD1 C 13 25.963 0.000 . 1 . . . . A 14 LEU CD1 . 30928 1 132 . 1 . 1 14 14 LEU CD2 C 13 23.314 0.000 . 1 . . . . A 14 LEU CD2 . 30928 1 133 . 1 . 1 14 14 LEU N N 15 120.581 0.000 . 1 . . . . A 14 LEU N . 30928 1 134 . 1 . 1 15 15 LYS H H 1 7.333 0.000 . 1 . . . . A 15 LYS H . 30928 1 135 . 1 . 1 15 15 LYS HA H 1 4.076 0.000 . 1 . . . . A 15 LYS HA . 30928 1 136 . 1 . 1 15 15 LYS HB2 H 1 1.933 0.000 . 2 . . . . A 15 LYS HB2 . 30928 1 137 . 1 . 1 15 15 LYS HB3 H 1 1.801 0.000 . 2 . . . . A 15 LYS HB3 . 30928 1 138 . 1 . 1 15 15 LYS HG2 H 1 1.438 0.000 . 2 . . . . A 15 LYS HG2 . 30928 1 139 . 1 . 1 15 15 LYS HG3 H 1 1.365 0.000 . 2 . . . . A 15 LYS HG3 . 30928 1 140 . 1 . 1 15 15 LYS HD2 H 1 1.676 0.000 . 2 . . . . A 15 LYS HD2 . 30928 1 141 . 1 . 1 15 15 LYS HD3 H 1 1.799 0.000 . 2 . . . . A 15 LYS HD3 . 30928 1 142 . 1 . 1 15 15 LYS HE2 H 1 2.980 0.000 . 2 . . . . A 15 LYS HE2 . 30928 1 143 . 1 . 1 15 15 LYS HE3 H 1 2.980 0.000 . 2 . . . . A 15 LYS HE3 . 30928 1 144 . 1 . 1 15 15 LYS C C 13 176.610 0.000 . 1 . . . . A 15 LYS C . 30928 1 145 . 1 . 1 15 15 LYS CA C 13 59.227 0.000 . 1 . . . . A 15 LYS CA . 30928 1 146 . 1 . 1 15 15 LYS CB C 13 32.176 0.025 . 1 . . . . A 15 LYS CB . 30928 1 147 . 1 . 1 15 15 LYS CG C 13 23.958 0.000 . 1 . . . . A 15 LYS CG . 30928 1 148 . 1 . 1 15 15 LYS CD C 13 29.274 0.052 . 1 . . . . A 15 LYS CD . 30928 1 149 . 1 . 1 15 15 LYS CE C 13 42.084 0.000 . 1 . . . . A 15 LYS CE . 30928 1 150 . 1 . 1 15 15 LYS N N 15 120.321 0.000 . 1 . . . . A 15 LYS N . 30928 1 151 . 1 . 1 16 16 ASP H H 1 8.353 0.000 . 1 . . . . A 16 ASP H . 30928 1 152 . 1 . 1 16 16 ASP HA H 1 4.669 0.000 . 1 . . . . A 16 ASP HA . 30928 1 153 . 1 . 1 16 16 ASP HB2 H 1 2.692 0.000 . 2 . . . . A 16 ASP HB2 . 30928 1 154 . 1 . 1 16 16 ASP HB3 H 1 2.497 0.000 . 2 . . . . A 16 ASP HB3 . 30928 1 155 . 1 . 1 16 16 ASP C C 13 175.772 0.000 . 1 . . . . A 16 ASP C . 30928 1 156 . 1 . 1 16 16 ASP CA C 13 53.685 0.000 . 1 . . . . A 16 ASP CA . 30928 1 157 . 1 . 1 16 16 ASP CB C 13 40.432 0.038 . 1 . . . . A 16 ASP CB . 30928 1 158 . 1 . 1 16 16 ASP N N 15 117.543 0.000 . 1 . . . . A 16 ASP N . 30928 1 159 . 1 . 1 17 17 TYR H H 1 7.792 0.000 . 1 . . . . A 17 TYR H . 30928 1 160 . 1 . 1 17 17 TYR HA H 1 3.928 0.000 . 1 . . . . A 17 TYR HA . 30928 1 161 . 1 . 1 17 17 TYR HB2 H 1 3.111 0.000 . 2 . . . . A 17 TYR HB2 . 30928 1 162 . 1 . 1 17 17 TYR HB3 H 1 2.786 0.000 . 2 . . . . A 17 TYR HB3 . 30928 1 163 . 1 . 1 17 17 TYR HD1 H 1 7.004 0.000 . 1 . . . . A 17 TYR HD1 . 30928 1 164 . 1 . 1 17 17 TYR HD2 H 1 7.004 0.000 . 1 . . . . A 17 TYR HD2 . 30928 1 165 . 1 . 1 17 17 TYR HE1 H 1 6.586 0.000 . 1 . . . . A 17 TYR HE1 . 30928 1 166 . 1 . 1 17 17 TYR HE2 H 1 6.586 0.000 . 1 . . . . A 17 TYR HE2 . 30928 1 167 . 1 . 1 17 17 TYR C C 13 176.035 0.000 . 1 . . . . A 17 TYR C . 30928 1 168 . 1 . 1 17 17 TYR CA C 13 62.487 0.000 . 1 . . . . A 17 TYR CA . 30928 1 169 . 1 . 1 17 17 TYR CB C 13 39.774 0.011 . 1 . . . . A 17 TYR CB . 30928 1 170 . 1 . 1 17 17 TYR CD1 C 13 133.202 0.000 . 1 . . . . A 17 TYR CD1 . 30928 1 171 . 1 . 1 17 17 TYR CE1 C 13 118.276 0.000 . 1 . . . . A 17 TYR CE1 . 30928 1 172 . 1 . 1 17 17 TYR N N 15 121.459 0.000 . 1 . . . . A 17 TYR N . 30928 1 173 . 1 . 1 18 18 CYS H H 1 8.575 0.000 . 1 . . . . A 18 CYS H . 30928 1 174 . 1 . 1 18 18 CYS HA H 1 4.226 0.000 . 1 . . . . A 18 CYS HA . 30928 1 175 . 1 . 1 18 18 CYS HB2 H 1 2.527 0.000 . 2 . . . . A 18 CYS HB2 . 30928 1 176 . 1 . 1 18 18 CYS HB3 H 1 1.785 0.000 . 2 . . . . A 18 CYS HB3 . 30928 1 177 . 1 . 1 18 18 CYS C C 13 174.053 0.000 . 1 . . . . A 18 CYS C . 30928 1 178 . 1 . 1 18 18 CYS CA C 13 52.166 0.000 . 1 . . . . A 18 CYS CA . 30928 1 179 . 1 . 1 18 18 CYS CB C 13 38.785 0.004 . 1 . . . . A 18 CYS CB . 30928 1 180 . 1 . 1 18 18 CYS N N 15 114.733 0.000 . 1 . . . . A 18 CYS N . 30928 1 181 . 1 . 1 19 19 ILE H H 1 8.351 0.000 . 1 . . . . A 19 ILE H . 30928 1 182 . 1 . 1 19 19 ILE HA H 1 3.561 0.000 . 1 . . . . A 19 ILE HA . 30928 1 183 . 1 . 1 19 19 ILE HB H 1 1.311 0.000 . 1 . . . . A 19 ILE HB . 30928 1 184 . 1 . 1 19 19 ILE HG12 H 1 1.257 0.000 . 1 . . . . A 19 ILE HG12 . 30928 1 185 . 1 . 1 19 19 ILE HG13 H 1 1.067 0.000 . 1 . . . . A 19 ILE HG13 . 30928 1 186 . 1 . 1 19 19 ILE HG21 H 1 0.259 0.000 . 1 . . . . A 19 ILE HG21 . 30928 1 187 . 1 . 1 19 19 ILE HG22 H 1 0.259 0.000 . 1 . . . . A 19 ILE HG22 . 30928 1 188 . 1 . 1 19 19 ILE HG23 H 1 0.259 0.000 . 1 . . . . A 19 ILE HG23 . 30928 1 189 . 1 . 1 19 19 ILE HD11 H 1 0.551 0.000 . 1 . . . . A 19 ILE HD11 . 30928 1 190 . 1 . 1 19 19 ILE HD12 H 1 0.551 0.000 . 1 . . . . A 19 ILE HD12 . 30928 1 191 . 1 . 1 19 19 ILE HD13 H 1 0.551 0.000 . 1 . . . . A 19 ILE HD13 . 30928 1 192 . 1 . 1 19 19 ILE C C 13 176.116 0.000 . 1 . . . . A 19 ILE C . 30928 1 193 . 1 . 1 19 19 ILE CA C 13 62.980 0.000 . 1 . . . . A 19 ILE CA . 30928 1 194 . 1 . 1 19 19 ILE CB C 13 35.741 0.000 . 1 . . . . A 19 ILE CB . 30928 1 195 . 1 . 1 19 19 ILE CG1 C 13 27.450 0.008 . 1 . . . . A 19 ILE CG1 . 30928 1 196 . 1 . 1 19 19 ILE CG2 C 13 16.957 0.000 . 1 . . . . A 19 ILE CG2 . 30928 1 197 . 1 . 1 19 19 ILE CD1 C 13 10.951 0.000 . 1 . . . . A 19 ILE CD1 . 30928 1 198 . 1 . 1 19 19 ILE N N 15 124.711 0.000 . 1 . . . . A 19 ILE N . 30928 1 199 . 1 . 1 20 20 HIS H H 1 6.177 0.000 . 1 . . . . A 20 HIS H . 30928 1 200 . 1 . 1 20 20 HIS HA H 1 4.524 0.000 . 1 . . . . A 20 HIS HA . 30928 1 201 . 1 . 1 20 20 HIS HB2 H 1 2.775 0.000 . 2 . . . . A 20 HIS HB2 . 30928 1 202 . 1 . 1 20 20 HIS HB3 H 1 1.879 0.000 . 2 . . . . A 20 HIS HB3 . 30928 1 203 . 1 . 1 20 20 HIS HD2 H 1 6.939 0.000 . 1 . . . . A 20 HIS HD2 . 30928 1 204 . 1 . 1 20 20 HIS C C 13 173.233 0.000 . 1 . . . . A 20 HIS C . 30928 1 205 . 1 . 1 20 20 HIS CA C 13 52.470 0.000 . 1 . . . . A 20 HIS CA . 30928 1 206 . 1 . 1 20 20 HIS CB C 13 26.945 0.005 . 1 . . . . A 20 HIS CB . 30928 1 207 . 1 . 1 20 20 HIS CD2 C 13 121.160 0.000 . 1 . . . . A 20 HIS CD2 . 30928 1 208 . 1 . 1 20 20 HIS N N 15 115.124 0.000 . 1 . . . . A 20 HIS N . 30928 1 209 . 1 . 1 21 21 GLY H H 1 6.818 0.000 . 1 . . . . A 21 GLY H . 30928 1 210 . 1 . 1 21 21 GLY HA2 H 1 3.431 0.000 . 2 . . . . A 21 GLY HA2 . 30928 1 211 . 1 . 1 21 21 GLY HA3 H 1 2.693 0.000 . 2 . . . . A 21 GLY HA3 . 30928 1 212 . 1 . 1 21 21 GLY C C 13 169.306 0.000 . 1 . . . . A 21 GLY C . 30928 1 213 . 1 . 1 21 21 GLY CA C 13 45.977 0.002 . 1 . . . . A 21 GLY CA . 30928 1 214 . 1 . 1 21 21 GLY N N 15 107.235 0.000 . 1 . . . . A 21 GLY N . 30928 1 215 . 1 . 1 22 22 ASP H H 1 7.957 0.000 . 1 . . . . A 22 ASP H . 30928 1 216 . 1 . 1 22 22 ASP HA H 1 4.889 0.000 . 1 . . . . A 22 ASP HA . 30928 1 217 . 1 . 1 22 22 ASP HB2 H 1 2.698 0.000 . 2 . . . . A 22 ASP HB2 . 30928 1 218 . 1 . 1 22 22 ASP HB3 H 1 2.490 0.000 . 2 . . . . A 22 ASP HB3 . 30928 1 219 . 1 . 1 22 22 ASP C C 13 173.536 0.000 . 1 . . . . A 22 ASP C . 30928 1 220 . 1 . 1 22 22 ASP CA C 13 53.288 0.000 . 1 . . . . A 22 ASP CA . 30928 1 221 . 1 . 1 22 22 ASP CB C 13 44.568 0.097 . 1 . . . . A 22 ASP CB . 30928 1 222 . 1 . 1 22 22 ASP N N 15 116.828 0.000 . 1 . . . . A 22 ASP N . 30928 1 223 . 1 . 1 23 23 CYS H H 1 8.711 0.000 . 1 . . . . A 23 CYS H . 30928 1 224 . 1 . 1 23 23 CYS HA H 1 5.236 0.000 . 1 . . . . A 23 CYS HA . 30928 1 225 . 1 . 1 23 23 CYS HB2 H 1 3.073 0.000 . 2 . . . . A 23 CYS HB2 . 30928 1 226 . 1 . 1 23 23 CYS HB3 H 1 3.073 0.000 . 2 . . . . A 23 CYS HB3 . 30928 1 227 . 1 . 1 23 23 CYS C C 13 174.900 0.000 . 1 . . . . A 23 CYS C . 30928 1 228 . 1 . 1 23 23 CYS CA C 13 57.015 0.000 . 1 . . . . A 23 CYS CA . 30928 1 229 . 1 . 1 23 23 CYS CB C 13 35.969 0.000 . 1 . . . . A 23 CYS CB . 30928 1 230 . 1 . 1 23 23 CYS N N 15 123.915 0.000 . 1 . . . . A 23 CYS N . 30928 1 231 . 1 . 1 24 24 PHE H H 1 9.443 0.000 . 1 . . . . A 24 PHE H . 30928 1 232 . 1 . 1 24 24 PHE HA H 1 4.876 0.000 . 1 . . . . A 24 PHE HA . 30928 1 233 . 1 . 1 24 24 PHE HB2 H 1 2.814 0.000 . 2 . . . . A 24 PHE HB2 . 30928 1 234 . 1 . 1 24 24 PHE HB3 H 1 2.505 0.000 . 2 . . . . A 24 PHE HB3 . 30928 1 235 . 1 . 1 24 24 PHE HD1 H 1 6.886 0.000 . 1 . . . . A 24 PHE HD1 . 30928 1 236 . 1 . 1 24 24 PHE HD2 H 1 6.886 0.000 . 1 . . . . A 24 PHE HD2 . 30928 1 237 . 1 . 1 24 24 PHE HE1 H 1 7.093 0.000 . 1 . . . . A 24 PHE HE1 . 30928 1 238 . 1 . 1 24 24 PHE HE2 H 1 7.093 0.000 . 1 . . . . A 24 PHE HE2 . 30928 1 239 . 1 . 1 24 24 PHE C C 13 173.186 0.000 . 1 . . . . A 24 PHE C . 30928 1 240 . 1 . 1 24 24 PHE CA C 13 57.732 0.000 . 1 . . . . A 24 PHE CA . 30928 1 241 . 1 . 1 24 24 PHE CB C 13 42.730 0.000 . 1 . . . . A 24 PHE CB . 30928 1 242 . 1 . 1 24 24 PHE CD2 C 13 132.127 0.000 . 1 . . . . A 24 PHE CD2 . 30928 1 243 . 1 . 1 24 24 PHE CE2 C 13 130.788 0.000 . 1 . . . . A 24 PHE CE2 . 30928 1 244 . 1 . 1 24 24 PHE N N 15 129.645 0.000 . 1 . . . . A 24 PHE N . 30928 1 245 . 1 . 1 25 25 PHE H H 1 9.554 0.000 . 1 . . . . A 25 PHE H . 30928 1 246 . 1 . 1 25 25 PHE HA H 1 4.684 0.000 . 1 . . . . A 25 PHE HA . 30928 1 247 . 1 . 1 25 25 PHE HB2 H 1 2.955 0.000 . 2 . . . . A 25 PHE HB2 . 30928 1 248 . 1 . 1 25 25 PHE HB3 H 1 2.692 0.000 . 2 . . . . A 25 PHE HB3 . 30928 1 249 . 1 . 1 25 25 PHE HD1 H 1 6.844 0.000 . 1 . . . . A 25 PHE HD1 . 30928 1 250 . 1 . 1 25 25 PHE HD2 H 1 6.844 0.000 . 1 . . . . A 25 PHE HD2 . 30928 1 251 . 1 . 1 25 25 PHE HZ H 1 7.155 0.000 . 1 . . . . A 25 PHE HZ . 30928 1 252 . 1 . 1 25 25 PHE C C 13 175.687 0.000 . 1 . . . . A 25 PHE C . 30928 1 253 . 1 . 1 25 25 PHE CA C 13 57.736 0.000 . 1 . . . . A 25 PHE CA . 30928 1 254 . 1 . 1 25 25 PHE CB C 13 41.364 0.034 . 1 . . . . A 25 PHE CB . 30928 1 255 . 1 . 1 25 25 PHE CD2 C 13 131.186 0.000 . 1 . . . . A 25 PHE CD2 . 30928 1 256 . 1 . 1 25 25 PHE CE2 C 13 131.212 0.000 . 1 . . . . A 25 PHE CE2 . 30928 1 257 . 1 . 1 25 25 PHE CZ C 13 129.423 0.000 . 1 . . . . A 25 PHE CZ . 30928 1 258 . 1 . 1 25 25 PHE N N 15 122.451 0.000 . 1 . . . . A 25 PHE N . 30928 1 259 . 1 . 1 26 26 LEU H H 1 8.168 0.000 . 1 . . . . A 26 LEU H . 30928 1 260 . 1 . 1 26 26 LEU HA H 1 4.580 0.000 . 1 . . . . A 26 LEU HA . 30928 1 261 . 1 . 1 26 26 LEU HB2 H 1 1.779 0.000 . 2 . . . . A 26 LEU HB2 . 30928 1 262 . 1 . 1 26 26 LEU HB3 H 1 1.488 0.000 . 2 . . . . A 26 LEU HB3 . 30928 1 263 . 1 . 1 26 26 LEU HG H 1 1.636 0.000 . 1 . . . . A 26 LEU HG . 30928 1 264 . 1 . 1 26 26 LEU HD11 H 1 0.812 0.000 . 1 . . . . A 26 LEU HD11 . 30928 1 265 . 1 . 1 26 26 LEU HD12 H 1 0.812 0.000 . 1 . . . . A 26 LEU HD12 . 30928 1 266 . 1 . 1 26 26 LEU HD13 H 1 0.812 0.000 . 1 . . . . A 26 LEU HD13 . 30928 1 267 . 1 . 1 26 26 LEU HD21 H 1 0.769 0.000 . 1 . . . . A 26 LEU HD21 . 30928 1 268 . 1 . 1 26 26 LEU HD22 H 1 0.769 0.000 . 1 . . . . A 26 LEU HD22 . 30928 1 269 . 1 . 1 26 26 LEU HD23 H 1 0.769 0.000 . 1 . . . . A 26 LEU HD23 . 30928 1 270 . 1 . 1 26 26 LEU C C 13 177.118 0.000 . 1 . . . . A 26 LEU C . 30928 1 271 . 1 . 1 26 26 LEU CA C 13 53.821 0.000 . 1 . . . . A 26 LEU CA . 30928 1 272 . 1 . 1 26 26 LEU CB C 13 40.941 0.002 . 1 . . . . A 26 LEU CB . 30928 1 273 . 1 . 1 26 26 LEU CG C 13 26.811 0.000 . 1 . . . . A 26 LEU CG . 30928 1 274 . 1 . 1 26 26 LEU CD1 C 13 25.910 0.000 . 1 . . . . A 26 LEU CD1 . 30928 1 275 . 1 . 1 26 26 LEU CD2 C 13 23.266 0.000 . 1 . . . . A 26 LEU CD2 . 30928 1 276 . 1 . 1 26 26 LEU N N 15 127.851 0.000 . 1 . . . . A 26 LEU N . 30928 1 277 . 1 . 1 27 27 LYS H H 1 8.543 0.000 . 1 . . . . A 27 LYS H . 30928 1 278 . 1 . 1 27 27 LYS HA H 1 3.894 0.000 . 1 . . . . A 27 LYS HA . 30928 1 279 . 1 . 1 27 27 LYS HB2 H 1 1.867 0.000 . 2 . . . . A 27 LYS HB2 . 30928 1 280 . 1 . 1 27 27 LYS HB3 H 1 1.867 0.000 . 2 . . . . A 27 LYS HB3 . 30928 1 281 . 1 . 1 27 27 LYS HG2 H 1 1.507 0.000 . 2 . . . . A 27 LYS HG2 . 30928 1 282 . 1 . 1 27 27 LYS HG3 H 1 1.507 0.000 . 2 . . . . A 27 LYS HG3 . 30928 1 283 . 1 . 1 27 27 LYS HD2 H 1 1.744 0.000 . 2 . . . . A 27 LYS HD2 . 30928 1 284 . 1 . 1 27 27 LYS HE2 H 1 3.005 0.000 . 2 . . . . A 27 LYS HE2 . 30928 1 285 . 1 . 1 27 27 LYS HE3 H 1 3.005 0.000 . 2 . . . . A 27 LYS HE3 . 30928 1 286 . 1 . 1 27 27 LYS C C 13 178.701 0.000 . 1 . . . . A 27 LYS C . 30928 1 287 . 1 . 1 27 27 LYS CA C 13 59.711 0.000 . 1 . . . . A 27 LYS CA . 30928 1 288 . 1 . 1 27 27 LYS CB C 13 32.492 0.000 . 1 . . . . A 27 LYS CB . 30928 1 289 . 1 . 1 27 27 LYS CG C 13 25.011 0.000 . 1 . . . . A 27 LYS CG . 30928 1 290 . 1 . 1 27 27 LYS CD C 13 29.259 0.000 . 1 . . . . A 27 LYS CD . 30928 1 291 . 1 . 1 27 27 LYS CE C 13 41.972 0.000 . 1 . . . . A 27 LYS CE . 30928 1 292 . 1 . 1 27 27 LYS N N 15 125.673 0.000 . 1 . . . . A 27 LYS N . 30928 1 293 . 1 . 1 28 28 GLU H H 1 9.097 0.000 . 1 . . . . A 28 GLU H . 30928 1 294 . 1 . 1 28 28 GLU HA H 1 4.033 0.000 . 1 . . . . A 28 GLU HA . 30928 1 295 . 1 . 1 28 28 GLU HB2 H 1 2.016 0.000 . 2 . . . . A 28 GLU HB2 . 30928 1 296 . 1 . 1 28 28 GLU HB3 H 1 2.016 0.000 . 2 . . . . A 28 GLU HB3 . 30928 1 297 . 1 . 1 28 28 GLU HG2 H 1 2.273 0.000 . 2 . . . . A 28 GLU HG2 . 30928 1 298 . 1 . 1 28 28 GLU HG3 H 1 2.273 0.000 . 2 . . . . A 28 GLU HG3 . 30928 1 299 . 1 . 1 28 28 GLU C C 13 177.248 0.000 . 1 . . . . A 28 GLU C . 30928 1 300 . 1 . 1 28 28 GLU CA C 13 59.142 0.000 . 1 . . . . A 28 GLU CA . 30928 1 301 . 1 . 1 28 28 GLU CB C 13 28.945 0.000 . 1 . . . . A 28 GLU CB . 30928 1 302 . 1 . 1 28 28 GLU CG C 13 36.460 0.000 . 1 . . . . A 28 GLU CG . 30928 1 303 . 1 . 1 28 28 GLU N N 15 117.517 0.000 . 1 . . . . A 28 GLU N . 30928 1 304 . 1 . 1 29 29 LEU H H 1 7.109 0.000 . 1 . . . . A 29 LEU H . 30928 1 305 . 1 . 1 29 29 LEU HA H 1 4.305 0.000 . 1 . . . . A 29 LEU HA . 30928 1 306 . 1 . 1 29 29 LEU HB2 H 1 1.526 0.000 . 1 . . . . A 29 LEU HB2 . 30928 1 307 . 1 . 1 29 29 LEU HB3 H 1 1.397 0.000 . 1 . . . . A 29 LEU HB3 . 30928 1 308 . 1 . 1 29 29 LEU HG H 1 1.522 0.000 . 1 . . . . A 29 LEU HG . 30928 1 309 . 1 . 1 29 29 LEU HD11 H 1 0.793 0.000 . 1 . . . . A 29 LEU HD11 . 30928 1 310 . 1 . 1 29 29 LEU HD12 H 1 0.793 0.000 . 1 . . . . A 29 LEU HD12 . 30928 1 311 . 1 . 1 29 29 LEU HD13 H 1 0.793 0.000 . 1 . . . . A 29 LEU HD13 . 30928 1 312 . 1 . 1 29 29 LEU HD21 H 1 0.836 0.000 . 1 . . . . A 29 LEU HD21 . 30928 1 313 . 1 . 1 29 29 LEU HD22 H 1 0.836 0.000 . 1 . . . . A 29 LEU HD22 . 30928 1 314 . 1 . 1 29 29 LEU HD23 H 1 0.836 0.000 . 1 . . . . A 29 LEU HD23 . 30928 1 315 . 1 . 1 29 29 LEU C C 13 176.289 0.000 . 1 . . . . A 29 LEU C . 30928 1 316 . 1 . 1 29 29 LEU CA C 13 54.500 0.000 . 1 . . . . A 29 LEU CA . 30928 1 317 . 1 . 1 29 29 LEU CB C 13 43.470 0.010 . 1 . . . . A 29 LEU CB . 30928 1 318 . 1 . 1 29 29 LEU CG C 13 27.205 0.000 . 1 . . . . A 29 LEU CG . 30928 1 319 . 1 . 1 29 29 LEU CD1 C 13 22.965 0.000 . 1 . . . . A 29 LEU CD1 . 30928 1 320 . 1 . 1 29 29 LEU CD2 C 13 25.215 0.000 . 1 . . . . A 29 LEU CD2 . 30928 1 321 . 1 . 1 29 29 LEU N N 15 116.522 0.000 . 1 . . . . A 29 LEU N . 30928 1 322 . 1 . 1 30 30 ASN H H 1 8.061 0.000 . 1 . . . . A 30 ASN H . 30928 1 323 . 1 . 1 30 30 ASN HA H 1 4.145 0.000 . 1 . . . . A 30 ASN HA . 30928 1 324 . 1 . 1 30 30 ASN HB2 H 1 3.126 0.000 . 2 . . . . A 30 ASN HB2 . 30928 1 325 . 1 . 1 30 30 ASN HB3 H 1 2.539 0.000 . 2 . . . . A 30 ASN HB3 . 30928 1 326 . 1 . 1 30 30 ASN C C 13 173.824 0.000 . 1 . . . . A 30 ASN C . 30928 1 327 . 1 . 1 30 30 ASN CA C 13 53.968 0.000 . 1 . . . . A 30 ASN CA . 30928 1 328 . 1 . 1 30 30 ASN CB C 13 37.705 0.016 . 1 . . . . A 30 ASN CB . 30928 1 329 . 1 . 1 30 30 ASN N N 15 117.753 0.000 . 1 . . . . A 30 ASN N . 30928 1 330 . 1 . 1 31 31 GLN H H 1 6.692 0.000 . 1 . . . . A 31 GLN H . 30928 1 331 . 1 . 1 31 31 GLN HA H 1 4.808 0.000 . 1 . . . . A 31 GLN HA . 30928 1 332 . 1 . 1 31 31 GLN HB2 H 1 1.585 0.000 . 1 . . . . A 31 GLN HB2 . 30928 1 333 . 1 . 1 31 31 GLN HB3 H 1 2.014 0.000 . 1 . . . . A 31 GLN HB3 . 30928 1 334 . 1 . 1 31 31 GLN HG2 H 1 2.254 0.000 . 2 . . . . A 31 GLN HG2 . 30928 1 335 . 1 . 1 31 31 GLN HG3 H 1 2.254 0.000 . 2 . . . . A 31 GLN HG3 . 30928 1 336 . 1 . 1 31 31 GLN CA C 13 52.218 0.000 . 1 . . . . A 31 GLN CA . 30928 1 337 . 1 . 1 31 31 GLN CB C 13 32.209 0.007 . 1 . . . . A 31 GLN CB . 30928 1 338 . 1 . 1 31 31 GLN CG C 13 32.935 0.000 . 1 . . . . A 31 GLN CG . 30928 1 339 . 1 . 1 31 31 GLN N N 15 114.589 0.000 . 1 . . . . A 31 GLN N . 30928 1 340 . 1 . 1 32 32 PRO HA H 1 4.824 0.000 . 1 . . . . A 32 PRO HA . 30928 1 341 . 1 . 1 32 32 PRO HB2 H 1 1.502 0.000 . 1 . . . . A 32 PRO HB2 . 30928 1 342 . 1 . 1 32 32 PRO HB3 H 1 1.814 0.000 . 1 . . . . A 32 PRO HB3 . 30928 1 343 . 1 . 1 32 32 PRO HG2 H 1 1.332 0.000 . 2 . . . . A 32 PRO HG2 . 30928 1 344 . 1 . 1 32 32 PRO HD2 H 1 3.641 0.000 . 1 . . . . A 32 PRO HD2 . 30928 1 345 . 1 . 1 32 32 PRO HD3 H 1 3.535 0.000 . 1 . . . . A 32 PRO HD3 . 30928 1 346 . 1 . 1 32 32 PRO C C 13 174.928 0.000 . 1 . . . . A 32 PRO C . 30928 1 347 . 1 . 1 32 32 PRO CA C 13 61.713 0.000 . 1 . . . . A 32 PRO CA . 30928 1 348 . 1 . 1 32 32 PRO CB C 13 33.173 0.003 . 1 . . . . A 32 PRO CB . 30928 1 349 . 1 . 1 32 32 PRO CG C 13 26.053 0.000 . 1 . . . . A 32 PRO CG . 30928 1 350 . 1 . 1 32 32 PRO CD C 13 50.212 0.000 . 1 . . . . A 32 PRO CD . 30928 1 351 . 1 . 1 33 33 ALA H H 1 9.198 0.000 . 1 . . . . A 33 ALA H . 30928 1 352 . 1 . 1 33 33 ALA HA H 1 4.725 0.000 . 1 . . . . A 33 ALA HA . 30928 1 353 . 1 . 1 33 33 ALA HB1 H 1 1.211 0.000 . 1 . . . . A 33 ALA HB1 . 30928 1 354 . 1 . 1 33 33 ALA HB2 H 1 1.211 0.000 . 1 . . . . A 33 ALA HB2 . 30928 1 355 . 1 . 1 33 33 ALA HB3 H 1 1.211 0.000 . 1 . . . . A 33 ALA HB3 . 30928 1 356 . 1 . 1 33 33 ALA C C 13 175.254 0.000 . 1 . . . . A 33 ALA C . 30928 1 357 . 1 . 1 33 33 ALA CA C 13 51.166 0.000 . 1 . . . . A 33 ALA CA . 30928 1 358 . 1 . 1 33 33 ALA CB C 13 22.722 0.000 . 1 . . . . A 33 ALA CB . 30928 1 359 . 1 . 1 33 33 ALA N N 15 123.623 0.000 . 1 . . . . A 33 ALA N . 30928 1 360 . 1 . 1 34 34 CYS H H 1 8.661 0.000 . 1 . . . . A 34 CYS H . 30928 1 361 . 1 . 1 34 34 CYS HA H 1 5.502 0.000 . 1 . . . . A 34 CYS HA . 30928 1 362 . 1 . 1 34 34 CYS HB2 H 1 2.650 0.000 . 2 . . . . A 34 CYS HB2 . 30928 1 363 . 1 . 1 34 34 CYS HB3 H 1 2.489 0.000 . 2 . . . . A 34 CYS HB3 . 30928 1 364 . 1 . 1 34 34 CYS C C 13 174.189 0.000 . 1 . . . . A 34 CYS C . 30928 1 365 . 1 . 1 34 34 CYS CA C 13 53.267 0.000 . 1 . . . . A 34 CYS CA . 30928 1 366 . 1 . 1 34 34 CYS CB C 13 44.027 0.006 . 1 . . . . A 34 CYS CB . 30928 1 367 . 1 . 1 34 34 CYS N N 15 114.814 0.000 . 1 . . . . A 34 CYS N . 30928 1 368 . 1 . 1 35 35 ARG H H 1 9.424 0.000 . 1 . . . . A 35 ARG H . 30928 1 369 . 1 . 1 35 35 ARG HA H 1 4.701 0.000 . 1 . . . . A 35 ARG HA . 30928 1 370 . 1 . 1 35 35 ARG HB2 H 1 1.531 0.000 . 1 . . . . A 35 ARG HB2 . 30928 1 371 . 1 . 1 35 35 ARG HB3 H 1 2.138 0.000 . 1 . . . . A 35 ARG HB3 . 30928 1 372 . 1 . 1 35 35 ARG HG2 H 1 1.718 0.000 . 2 . . . . A 35 ARG HG2 . 30928 1 373 . 1 . 1 35 35 ARG HG3 H 1 1.718 0.000 . 2 . . . . A 35 ARG HG3 . 30928 1 374 . 1 . 1 35 35 ARG HD2 H 1 2.880 0.000 . 2 . . . . A 35 ARG HD2 . 30928 1 375 . 1 . 1 35 35 ARG HE H 1 7.372 0.000 . 1 . . . . A 35 ARG HE . 30928 1 376 . 1 . 1 35 35 ARG C C 13 176.617 0.000 . 1 . . . . A 35 ARG C . 30928 1 377 . 1 . 1 35 35 ARG CA C 13 54.733 0.000 . 1 . . . . A 35 ARG CA . 30928 1 378 . 1 . 1 35 35 ARG CB C 13 30.912 0.046 . 1 . . . . A 35 ARG CB . 30928 1 379 . 1 . 1 35 35 ARG CG C 13 26.693 0.000 . 1 . . . . A 35 ARG CG . 30928 1 380 . 1 . 1 35 35 ARG CD C 13 43.639 0.000 . 1 . . . . A 35 ARG CD . 30928 1 381 . 1 . 1 35 35 ARG N N 15 126.847 0.000 . 1 . . . . A 35 ARG N . 30928 1 382 . 1 . 1 35 35 ARG NE N 15 83.514 0.000 . 1 . . . . A 35 ARG NE . 30928 1 383 . 1 . 1 36 36 CYS H H 1 9.165 0.000 . 1 . . . . A 36 CYS H . 30928 1 384 . 1 . 1 36 36 CYS HA H 1 4.864 0.000 . 1 . . . . A 36 CYS HA . 30928 1 385 . 1 . 1 36 36 CYS HB2 H 1 3.305 0.000 . 2 . . . . A 36 CYS HB2 . 30928 1 386 . 1 . 1 36 36 CYS HB3 H 1 2.757 0.000 . 2 . . . . A 36 CYS HB3 . 30928 1 387 . 1 . 1 36 36 CYS C C 13 176.286 0.000 . 1 . . . . A 36 CYS C . 30928 1 388 . 1 . 1 36 36 CYS CA C 13 54.248 0.000 . 1 . . . . A 36 CYS CA . 30928 1 389 . 1 . 1 36 36 CYS CB C 13 35.121 0.030 . 1 . . . . A 36 CYS CB . 30928 1 390 . 1 . 1 36 36 CYS N N 15 125.796 0.000 . 1 . . . . A 36 CYS N . 30928 1 391 . 1 . 1 37 37 TYR H H 1 8.174 0.000 . 1 . . . . A 37 TYR H . 30928 1 392 . 1 . 1 37 37 TYR HA H 1 5.080 0.000 . 1 . . . . A 37 TYR HA . 30928 1 393 . 1 . 1 37 37 TYR HB2 H 1 2.734 0.000 . 1 . . . . A 37 TYR HB2 . 30928 1 394 . 1 . 1 37 37 TYR HB3 H 1 3.598 0.000 . 1 . . . . A 37 TYR HB3 . 30928 1 395 . 1 . 1 37 37 TYR HD1 H 1 6.995 0.000 . 1 . . . . A 37 TYR HD1 . 30928 1 396 . 1 . 1 37 37 TYR HD2 H 1 6.995 0.000 . 1 . . . . A 37 TYR HD2 . 30928 1 397 . 1 . 1 37 37 TYR HE1 H 1 6.863 0.000 . 1 . . . . A 37 TYR HE1 . 30928 1 398 . 1 . 1 37 37 TYR HE2 H 1 6.863 0.000 . 1 . . . . A 37 TYR HE2 . 30928 1 399 . 1 . 1 37 37 TYR C C 13 175.768 0.000 . 1 . . . . A 37 TYR C . 30928 1 400 . 1 . 1 37 37 TYR CA C 13 54.769 0.000 . 1 . . . . A 37 TYR CA . 30928 1 401 . 1 . 1 37 37 TYR CB C 13 37.255 0.004 . 1 . . . . A 37 TYR CB . 30928 1 402 . 1 . 1 37 37 TYR CD1 C 13 131.782 0.000 . 1 . . . . A 37 TYR CD1 . 30928 1 403 . 1 . 1 37 37 TYR CE1 C 13 118.459 0.000 . 1 . . . . A 37 TYR CE1 . 30928 1 404 . 1 . 1 37 37 TYR N N 15 122.866 0.000 . 1 . . . . A 37 TYR N . 30928 1 405 . 1 . 1 38 38 THR H H 1 8.514 0.000 . 1 . . . . A 38 THR H . 30928 1 406 . 1 . 1 38 38 THR HA H 1 4.021 0.000 . 1 . . . . A 38 THR HA . 30928 1 407 . 1 . 1 38 38 THR HB H 1 4.020 0.000 . 1 . . . . A 38 THR HB . 30928 1 408 . 1 . 1 38 38 THR HG21 H 1 1.269 0.000 . 1 . . . . A 38 THR HG21 . 30928 1 409 . 1 . 1 38 38 THR HG22 H 1 1.269 0.000 . 1 . . . . A 38 THR HG22 . 30928 1 410 . 1 . 1 38 38 THR HG23 H 1 1.269 0.000 . 1 . . . . A 38 THR HG23 . 30928 1 411 . 1 . 1 38 38 THR C C 13 175.136 0.000 . 1 . . . . A 38 THR C . 30928 1 412 . 1 . 1 38 38 THR CA C 13 65.253 0.000 . 1 . . . . A 38 THR CA . 30928 1 413 . 1 . 1 38 38 THR CB C 13 69.234 0.000 . 1 . . . . A 38 THR CB . 30928 1 414 . 1 . 1 38 38 THR CG2 C 13 21.712 0.000 . 1 . . . . A 38 THR CG2 . 30928 1 415 . 1 . 1 38 38 THR N N 15 116.945 0.000 . 1 . . . . A 38 THR N . 30928 1 416 . 1 . 1 39 39 GLY H H 1 8.939 0.000 . 1 . . . . A 39 GLY H . 30928 1 417 . 1 . 1 39 39 GLY HA2 H 1 4.100 0.000 . 1 . . . . A 39 GLY HA2 . 30928 1 418 . 1 . 1 39 39 GLY HA3 H 1 3.580 0.000 . 1 . . . . A 39 GLY HA3 . 30928 1 419 . 1 . 1 39 39 GLY C C 13 173.366 0.000 . 1 . . . . A 39 GLY C . 30928 1 420 . 1 . 1 39 39 GLY CA C 13 44.854 0.047 . 1 . . . . A 39 GLY CA . 30928 1 421 . 1 . 1 39 39 GLY N N 15 114.666 0.000 . 1 . . . . A 39 GLY N . 30928 1 422 . 1 . 1 40 40 TYR H H 1 7.958 0.000 . 1 . . . . A 40 TYR H . 30928 1 423 . 1 . 1 40 40 TYR HA H 1 5.577 0.000 . 1 . . . . A 40 TYR HA . 30928 1 424 . 1 . 1 40 40 TYR HB2 H 1 2.857 0.000 . 1 . . . . A 40 TYR HB2 . 30928 1 425 . 1 . 1 40 40 TYR HB3 H 1 2.916 0.000 . 1 . . . . A 40 TYR HB3 . 30928 1 426 . 1 . 1 40 40 TYR HD1 H 1 6.710 0.000 . 1 . . . . A 40 TYR HD1 . 30928 1 427 . 1 . 1 40 40 TYR HD2 H 1 6.710 0.000 . 1 . . . . A 40 TYR HD2 . 30928 1 428 . 1 . 1 40 40 TYR HE1 H 1 6.297 0.000 . 1 . . . . A 40 TYR HE1 . 30928 1 429 . 1 . 1 40 40 TYR HE2 H 1 6.297 0.000 . 1 . . . . A 40 TYR HE2 . 30928 1 430 . 1 . 1 40 40 TYR C C 13 174.742 0.000 . 1 . . . . A 40 TYR C . 30928 1 431 . 1 . 1 40 40 TYR CA C 13 56.970 0.000 . 1 . . . . A 40 TYR CA . 30928 1 432 . 1 . 1 40 40 TYR CB C 13 41.467 0.002 . 1 . . . . A 40 TYR CB . 30928 1 433 . 1 . 1 40 40 TYR CD1 C 13 134.306 0.000 . 1 . . . . A 40 TYR CD1 . 30928 1 434 . 1 . 1 40 40 TYR CE1 C 13 116.778 0.000 . 1 . . . . A 40 TYR CE1 . 30928 1 435 . 1 . 1 40 40 TYR N N 15 118.402 0.000 . 1 . . . . A 40 TYR N . 30928 1 436 . 1 . 1 41 41 TYR H H 1 9.112 0.000 . 1 . . . . A 41 TYR H . 30928 1 437 . 1 . 1 41 41 TYR HA H 1 5.179 0.000 . 1 . . . . A 41 TYR HA . 30928 1 438 . 1 . 1 41 41 TYR HB2 H 1 3.052 0.000 . 1 . . . . A 41 TYR HB2 . 30928 1 439 . 1 . 1 41 41 TYR HB3 H 1 3.084 0.000 . 1 . . . . A 41 TYR HB3 . 30928 1 440 . 1 . 1 41 41 TYR HD1 H 1 6.940 0.000 . 1 . . . . A 41 TYR HD1 . 30928 1 441 . 1 . 1 41 41 TYR HD2 H 1 6.940 0.000 . 1 . . . . A 41 TYR HD2 . 30928 1 442 . 1 . 1 41 41 TYR HE1 H 1 6.612 0.000 . 1 . . . . A 41 TYR HE1 . 30928 1 443 . 1 . 1 41 41 TYR HE2 H 1 6.612 0.000 . 1 . . . . A 41 TYR HE2 . 30928 1 444 . 1 . 1 41 41 TYR C C 13 173.191 0.000 . 1 . . . . A 41 TYR C . 30928 1 445 . 1 . 1 41 41 TYR CA C 13 57.046 0.000 . 1 . . . . A 41 TYR CA . 30928 1 446 . 1 . 1 41 41 TYR CB C 13 40.262 0.000 . 1 . . . . A 41 TYR CB . 30928 1 447 . 1 . 1 41 41 TYR CD1 C 13 133.938 0.000 . 1 . . . . A 41 TYR CD1 . 30928 1 448 . 1 . 1 41 41 TYR CE1 C 13 118.043 0.000 . 1 . . . . A 41 TYR CE1 . 30928 1 449 . 1 . 1 41 41 TYR N N 15 117.054 0.000 . 1 . . . . A 41 TYR N . 30928 1 450 . 1 . 1 42 42 GLY H H 1 8.554 0.000 . 1 . . . . A 42 GLY H . 30928 1 451 . 1 . 1 42 42 GLY HA2 H 1 4.995 0.000 . 2 . . . . A 42 GLY HA2 . 30928 1 452 . 1 . 1 42 42 GLY HA3 H 1 4.072 0.000 . 2 . . . . A 42 GLY HA3 . 30928 1 453 . 1 . 1 42 42 GLY C C 13 177.271 0.000 . 1 . . . . A 42 GLY C . 30928 1 454 . 1 . 1 42 42 GLY CA C 13 43.409 0.039 . 1 . . . . A 42 GLY CA . 30928 1 455 . 1 . 1 42 42 GLY N N 15 108.299 0.000 . 1 . . . . A 42 GLY N . 30928 1 456 . 1 . 1 43 43 SER H H 1 9.566 0.000 . 1 . . . . A 43 SER H . 30928 1 457 . 1 . 1 43 43 SER HA H 1 4.248 0.000 . 1 . . . . A 43 SER HA . 30928 1 458 . 1 . 1 43 43 SER HB2 H 1 4.042 0.000 . 2 . . . . A 43 SER HB2 . 30928 1 459 . 1 . 1 43 43 SER HB3 H 1 3.998 0.000 . 2 . . . . A 43 SER HB3 . 30928 1 460 . 1 . 1 43 43 SER C C 13 175.335 0.000 . 1 . . . . A 43 SER C . 30928 1 461 . 1 . 1 43 43 SER CA C 13 62.480 0.000 . 1 . . . . A 43 SER CA . 30928 1 462 . 1 . 1 43 43 SER CB C 13 62.985 0.001 . 1 . . . . A 43 SER CB . 30928 1 463 . 1 . 1 43 43 SER N N 15 121.215 0.000 . 1 . . . . A 43 SER N . 30928 1 464 . 1 . 1 44 44 ARG H H 1 8.613 0.000 . 1 . . . . A 44 ARG H . 30928 1 465 . 1 . 1 44 44 ARG HA H 1 4.609 0.000 . 1 . . . . A 44 ARG HA . 30928 1 466 . 1 . 1 44 44 ARG HB2 H 1 2.179 0.000 . 2 . . . . A 44 ARG HB2 . 30928 1 467 . 1 . 1 44 44 ARG HB3 H 1 2.179 0.000 . 2 . . . . A 44 ARG HB3 . 30928 1 468 . 1 . 1 44 44 ARG HG2 H 1 1.261 0.000 . 2 . . . . A 44 ARG HG2 . 30928 1 469 . 1 . 1 44 44 ARG HG3 H 1 0.506 0.000 . 2 . . . . A 44 ARG HG3 . 30928 1 470 . 1 . 1 44 44 ARG HD3 H 1 2.806 0.000 . 2 . . . . A 44 ARG HD3 . 30928 1 471 . 1 . 1 44 44 ARG HE H 1 7.486 0.000 . 1 . . . . A 44 ARG HE . 30928 1 472 . 1 . 1 44 44 ARG C C 13 175.732 0.000 . 1 . . . . A 44 ARG C . 30928 1 473 . 1 . 1 44 44 ARG CA C 13 54.871 0.000 . 1 . . . . A 44 ARG CA . 30928 1 474 . 1 . 1 44 44 ARG CB C 13 29.721 0.000 . 1 . . . . A 44 ARG CB . 30928 1 475 . 1 . 1 44 44 ARG CG C 13 26.218 0.002 . 1 . . . . A 44 ARG CG . 30928 1 476 . 1 . 1 44 44 ARG CD C 13 43.406 0.000 . 1 . . . . A 44 ARG CD . 30928 1 477 . 1 . 1 44 44 ARG N N 15 118.225 0.000 . 1 . . . . A 44 ARG N . 30928 1 478 . 1 . 1 44 44 ARG NE N 15 85.758 0.000 . 1 . . . . A 44 ARG NE . 30928 1 479 . 1 . 1 45 45 CYS H H 1 7.945 0.000 . 1 . . . . A 45 CYS H . 30928 1 480 . 1 . 1 45 45 CYS HA H 1 3.659 0.000 . 1 . . . . A 45 CYS HA . 30928 1 481 . 1 . 1 45 45 CYS HB2 H 1 2.779 0.000 . 1 . . . . A 45 CYS HB2 . 30928 1 482 . 1 . 1 45 45 CYS HB3 H 1 2.179 0.000 . 1 . . . . A 45 CYS HB3 . 30928 1 483 . 1 . 1 45 45 CYS C C 13 174.218 0.000 . 1 . . . . A 45 CYS C . 30928 1 484 . 1 . 1 45 45 CYS CA C 13 55.028 0.000 . 1 . . . . A 45 CYS CA . 30928 1 485 . 1 . 1 45 45 CYS CB C 13 37.686 0.008 . 1 . . . . A 45 CYS CB . 30928 1 486 . 1 . 1 45 45 CYS N N 15 115.725 0.000 . 1 . . . . A 45 CYS N . 30928 1 487 . 1 . 1 46 46 GLU H H 1 10.391 0.000 . 1 . . . . A 46 GLU H . 30928 1 488 . 1 . 1 46 46 GLU HA H 1 4.105 0.000 . 1 . . . . A 46 GLU HA . 30928 1 489 . 1 . 1 46 46 GLU HB2 H 1 1.785 0.000 . 1 . . . . A 46 GLU HB2 . 30928 1 490 . 1 . 1 46 46 GLU HB3 H 1 1.456 0.000 . 1 . . . . A 46 GLU HB3 . 30928 1 491 . 1 . 1 46 46 GLU HG2 H 1 1.922 0.000 . 2 . . . . A 46 GLU HG2 . 30928 1 492 . 1 . 1 46 46 GLU HG3 H 1 1.020 0.000 . 2 . . . . A 46 GLU HG3 . 30928 1 493 . 1 . 1 46 46 GLU C C 13 176.298 0.000 . 1 . . . . A 46 GLU C . 30928 1 494 . 1 . 1 46 46 GLU CA C 13 57.000 0.000 . 1 . . . . A 46 GLU CA . 30928 1 495 . 1 . 1 46 46 GLU CB C 13 29.746 0.001 . 1 . . . . A 46 GLU CB . 30928 1 496 . 1 . 1 46 46 GLU CG C 13 34.267 0.001 . 1 . . . . A 46 GLU CG . 30928 1 497 . 1 . 1 46 46 GLU N N 15 118.247 0.000 . 1 . . . . A 46 GLU N . 30928 1 498 . 1 . 1 47 47 HIS H H 1 8.694 0.000 . 1 . . . . A 47 HIS H . 30928 1 499 . 1 . 1 47 47 HIS HA H 1 4.971 0.000 . 1 . . . . A 47 HIS HA . 30928 1 500 . 1 . 1 47 47 HIS HB2 H 1 1.543 0.000 . 1 . . . . A 47 HIS HB2 . 30928 1 501 . 1 . 1 47 47 HIS HB3 H 1 2.430 0.000 . 1 . . . . A 47 HIS HB3 . 30928 1 502 . 1 . 1 47 47 HIS HD2 H 1 6.726 0.000 . 1 . . . . A 47 HIS HD2 . 30928 1 503 . 1 . 1 47 47 HIS C C 13 176.463 0.000 . 1 . . . . A 47 HIS C . 30928 1 504 . 1 . 1 47 47 HIS CA C 13 54.179 0.000 . 1 . . . . A 47 HIS CA . 30928 1 505 . 1 . 1 47 47 HIS CB C 13 30.436 0.046 . 1 . . . . A 47 HIS CB . 30928 1 506 . 1 . 1 47 47 HIS CD2 C 13 120.412 0.000 . 1 . . . . A 47 HIS CD2 . 30928 1 507 . 1 . 1 47 47 HIS N N 15 121.624 0.000 . 1 . . . . A 47 HIS N . 30928 1 508 . 1 . 1 48 48 ILE H H 1 8.380 0.000 . 1 . . . . A 48 ILE H . 30928 1 509 . 1 . 1 48 48 ILE HA H 1 4.225 0.000 . 1 . . . . A 48 ILE HA . 30928 1 510 . 1 . 1 48 48 ILE HB H 1 1.549 0.000 . 1 . . . . A 48 ILE HB . 30928 1 511 . 1 . 1 48 48 ILE HG12 H 1 0.894 0.000 . 1 . . . . A 48 ILE HG12 . 30928 1 512 . 1 . 1 48 48 ILE HG13 H 1 1.361 0.000 . 1 . . . . A 48 ILE HG13 . 30928 1 513 . 1 . 1 48 48 ILE HG21 H 1 0.687 0.000 . 1 . . . . A 48 ILE HG21 . 30928 1 514 . 1 . 1 48 48 ILE HG22 H 1 0.687 0.000 . 1 . . . . A 48 ILE HG22 . 30928 1 515 . 1 . 1 48 48 ILE HG23 H 1 0.687 0.000 . 1 . . . . A 48 ILE HG23 . 30928 1 516 . 1 . 1 48 48 ILE HD11 H 1 0.717 0.000 . 1 . . . . A 48 ILE HD11 . 30928 1 517 . 1 . 1 48 48 ILE HD12 H 1 0.717 0.000 . 1 . . . . A 48 ILE HD12 . 30928 1 518 . 1 . 1 48 48 ILE HD13 H 1 0.717 0.000 . 1 . . . . A 48 ILE HD13 . 30928 1 519 . 1 . 1 48 48 ILE C C 13 175.478 0.000 . 1 . . . . A 48 ILE C . 30928 1 520 . 1 . 1 48 48 ILE CA C 13 60.763 0.000 . 1 . . . . A 48 ILE CA . 30928 1 521 . 1 . 1 48 48 ILE CB C 13 39.733 0.000 . 1 . . . . A 48 ILE CB . 30928 1 522 . 1 . 1 48 48 ILE CG1 C 13 28.437 0.005 . 1 . . . . A 48 ILE CG1 . 30928 1 523 . 1 . 1 48 48 ILE CG2 C 13 16.676 0.000 . 1 . . . . A 48 ILE CG2 . 30928 1 524 . 1 . 1 48 48 ILE CD1 C 13 13.685 0.000 . 1 . . . . A 48 ILE CD1 . 30928 1 525 . 1 . 1 48 48 ILE N N 15 120.615 0.000 . 1 . . . . A 48 ILE N . 30928 1 526 . 1 . 1 49 49 ASP H H 1 8.411 0.000 . 1 . . . . A 49 ASP H . 30928 1 527 . 1 . 1 49 49 ASP HA H 1 4.606 0.000 . 1 . . . . A 49 ASP HA . 30928 1 528 . 1 . 1 49 49 ASP HB2 H 1 2.516 0.000 . 2 . . . . A 49 ASP HB2 . 30928 1 529 . 1 . 1 49 49 ASP HB3 H 1 2.367 0.000 . 2 . . . . A 49 ASP HB3 . 30928 1 530 . 1 . 1 49 49 ASP C C 13 175.604 0.000 . 1 . . . . A 49 ASP C . 30928 1 531 . 1 . 1 49 49 ASP CA C 13 54.456 0.000 . 1 . . . . A 49 ASP CA . 30928 1 532 . 1 . 1 49 49 ASP CB C 13 41.073 0.074 . 1 . . . . A 49 ASP CB . 30928 1 533 . 1 . 1 49 49 ASP N N 15 126.807 0.000 . 1 . . . . A 49 ASP N . 30928 1 534 . 1 . 1 50 50 HIS H H 1 8.197 0.000 . 1 . . . . A 50 HIS H . 30928 1 535 . 1 . 1 50 50 HIS HA H 1 4.646 0.000 . 1 . . . . A 50 HIS HA . 30928 1 536 . 1 . 1 50 50 HIS HB2 H 1 3.218 0.000 . 2 . . . . A 50 HIS HB2 . 30928 1 537 . 1 . 1 50 50 HIS HB3 H 1 3.152 0.000 . 2 . . . . A 50 HIS HB3 . 30928 1 538 . 1 . 1 50 50 HIS HD2 H 1 7.263 0.000 . 1 . . . . A 50 HIS HD2 . 30928 1 539 . 1 . 1 50 50 HIS HE1 H 1 8.283 0.000 . 1 . . . . A 50 HIS HE1 . 30928 1 540 . 1 . 1 50 50 HIS C C 13 173.214 0.000 . 1 . . . . A 50 HIS C . 30928 1 541 . 1 . 1 50 50 HIS CA C 13 54.976 0.000 . 1 . . . . A 50 HIS CA . 30928 1 542 . 1 . 1 50 50 HIS CB C 13 29.487 0.000 . 1 . . . . A 50 HIS CB . 30928 1 543 . 1 . 1 50 50 HIS CD2 C 13 120.319 0.000 . 1 . . . . A 50 HIS CD2 . 30928 1 544 . 1 . 1 50 50 HIS CE1 C 13 137.843 0.000 . 1 . . . . A 50 HIS CE1 . 30928 1 545 . 1 . 1 50 50 HIS N N 15 119.113 0.000 . 1 . . . . A 50 HIS N . 30928 1 546 . 1 . 1 51 51 ASN H H 1 8.282 0.000 . 1 . . . . A 51 ASN H . 30928 1 547 . 1 . 1 51 51 ASN HA H 1 4.358 0.000 . 1 . . . . A 51 ASN HA . 30928 1 548 . 1 . 1 51 51 ASN HB2 H 1 2.737 0.000 . 2 . . . . A 51 ASN HB2 . 30928 1 549 . 1 . 1 51 51 ASN HB3 H 1 2.518 0.000 . 2 . . . . A 51 ASN HB3 . 30928 1 550 . 1 . 1 51 51 ASN CA C 13 56.207 0.000 . 1 . . . . A 51 ASN CA . 30928 1 551 . 1 . 1 51 51 ASN CB C 13 40.089 0.067 . 1 . . . . A 51 ASN CB . 30928 1 552 . 1 . 1 51 51 ASN N N 15 125.574 0.000 . 1 . . . . A 51 ASN N . 30928 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 30928 _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 7 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY HC C H 1 6.886 132.085 2.513 4 U 1.258000E+08 0.000000E+00 a 0 0 0 0 3 7.095 130.775 0.776 4 U 2.323000E+07 0.000000E+00 a 0 0 0 0 4 7.094 130.811 1.548 4 U 2.554000E+07 0.000000E+00 a 0 0 0 0 5 7.093 130.795 2.730 4 U 2.598000E+07 0.000000E+00 a 0 0 0 0 6 7.095 130.749 2.477 4 U 2.698000E+07 0.000000E+00 a 0 0 0 0 7 7.093 130.779 2.119 4 U 3.449000E+07 0.000000E+00 a 0 0 0 0 8 6.725 120.412 4.060 3 U 3.170000E+07 0.000000E+00 a 0 751 747 669 #QU 0.979 #SUP 0.98 10 6.585 118.289 6.948 4 U 3.489000E+08 0.000000E+00 a 0 0 0 0 11 6.585 118.263 6.584 3 U 1.788000E+09 0.000000E+00 a 0 237 242 237 #QU 1.000 #SUP 1.00 12 6.585 118.238 4.605 4 U 7.986000E+07 0.000000E+00 a 0 0 0 0 14 6.584 118.326 2.428 4 U 5.226000E+07 0.000000E+00 a 0 0 0 0 16 6.939 133.823 9.143 3 U 3.577000E+07 0.000000E+00 a 0 649 653 642 #QU 0.724 #SUP 0.72 17 6.939 133.944 8.560 3 U 5.872000E+07 0.000000E+00 a 0 649 653 666 #QU 0.997 #SUP 1.00 18 6.886 132.111 9.459 4 U 5.567000E+07 0.000000E+00 a 0 0 0 0 19 6.886 132.270 7.102 4 U 1.756000E+08 0.000000E+00 a 0 0 0 0 20 6.886 132.123 6.883 4 U 9.789000E+08 0.000000E+00 a 0 0 0 0 21 6.886 132.037 4.862 4 U 3.703000E+07 0.000000E+00 a 0 0 0 0 22 6.886 132.054 4.384 4 U 3.032000E+07 0.000000E+00 a 0 0 0 0 25 6.886 132.105 2.810 4 U 1.077000E+08 0.000000E+00 a 0 0 0 0 27 6.887 132.171 1.527 4 U 3.612000E+07 0.000000E+00 a 0 0 0 0 30 6.886 132.152 0.776 4 U 6.088000E+07 0.000000E+00 a 0 0 0 0 31 7.094 130.799 7.103 4 U 5.111000E+08 0.000000E+00 a 0 0 0 0 32 7.155 131.258 0.737 4 U 2.906000E+07 0.000000E+00 a 0 0 0 0 33 7.154 131.222 1.464 4 U 2.247000E+07 0.000000E+00 a 0 0 0 0 34 7.154 131.272 1.809 4 U 2.009000E+07 0.000000E+00 a 0 0 0 0 35 7.154 131.210 2.618 4 U 1.046000E+07 0.000000E+00 a 0 0 0 0 36 7.154 131.199 2.995 4 U 1.064000E+07 0.000000E+00 a 0 0 0 0 37 7.155 131.223 3.584 4 U 2.071000E+07 0.000000E+00 a 0 0 0 0 38 7.155 131.198 3.863 4 U 2.962000E+07 0.000000E+00 a 0 0 0 0 39 7.155 131.228 4.164 4 U 2.966000E+07 0.000000E+00 a 0 0 0 0 40 7.155 131.225 4.779 4 U 1.870000E+07 0.000000E+00 a 0 0 0 0 43 7.155 131.217 6.577 4 U 9.535000E+06 0.000000E+00 a 0 0 0 0 44 6.664 117.962 6.657 3 U 2.136000E+09 0.000000E+00 a 0 72 77 72 #QU 0.996 #SUP 1.00 46 6.663 118.002 2.525 3 U 5.825000E+07 0.000000E+00 a 0 72 77 69 #QU 0.996 #SUP 1.00 48 6.664 118.016 0.796 4 U 7.193000E+07 0.000000E+00 a 0 0 0 0 49 4.412 129.795 6.804 4 U 3.064000E+07 0.000000E+00 a 0 0 0 0 50 4.406 129.715 7.974 4 U 6.067000E+07 0.000000E+00 a 0 0 0 0 51 4.405 129.715 4.415 4 U 4.674000E+08 0.000000E+00 a 0 0 0 0 52 4.409 129.701 2.599 4 U 7.393000E+07 0.000000E+00 a 0 0 0 0 53 4.404 129.694 7.661 4 U 2.629000E+07 0.000000E+00 a 0 0 0 0 54 6.864 118.506 6.863 3 U 1.401000E+09 0.000000E+00 a 0 581 586 581 #QU 0.999 #SUP 1.00 55 6.864 118.349 5.097 3 U 2.682000E+07 0.000000E+00 a 0 581 586 575 #QU 0.905 #SUP 0.91 56 6.861 118.569 4.494 4 U 2.321000E+07 0.000000E+00 a 0 0 0 0 58 6.863 118.428 2.734 3 U 3.945000E+07 0.000000E+00 a 0 581 586 313 #VC 0.27016 #QU 0.316 #SUP 1.00 581 586 578 #VC 0.72984 #QU 1.000 #SUP 1.00 59 6.297 116.722 6.294 3 U 8.365000E+08 0.000000E+00 a 0 626 631 626 #QU 0.998 #SUP 1.00 62 6.709 134.297 6.276 3 U 1.925000E+08 0.000000E+00 a 0 625 629 626 #QU 0.907 #SUP 0.91 63 6.710 134.297 6.705 3 U 8.325000E+08 0.000000E+00 a 0 625 629 625 #QU 0.998 #SUP 1.00 64 6.711 134.426 5.590 3 U 4.348000E+07 0.000000E+00 a 0 625 629 620 #QU 0.954 #SUP 0.95 65 6.710 134.316 4.205 3 U 5.180000E+07 0.000000E+00 a 0 625 629 757 #QU 0.915 #SUP 0.91 66 6.710 134.368 3.618 3 U 4.990000E+07 0.000000E+00 a 0 625 629 577 #QU 0.892 #SUP 0.89 67 6.710 134.308 2.830 3 U 1.953000E+08 0.000000E+00 a 0 625 629 623 #QU 0.823 #SUP 0.82 68 6.711 134.296 7.946 3 U 4.352000E+07 0.000000E+00 a 0 625 629 618 #QU 0.980 #SUP 0.98 70 3.111 114.700 5.016 4 U 3.332000E+06 0.000000E+00 a 0 0 0 0 71 3.062 114.700 5.296 4 U 7.588000E+06 0.000000E+00 a 0 0 0 0 72 3.034 114.700 5.027 4 U 5.136000E+06 0.000000E+00 a 0 0 0 0 73 6.940 133.845 2.421 3 U 5.374000E+07 0.000000E+00 a 0 649 653 742 #QU 0.915 #SUP 0.91 76 6.940 133.912 3.063 3 U 2.442000E+08 0.000000E+00 a 0 649 653 646 #VC 0.47938 #QU 0.906 #SUP 1.00 649 653 647 #VC 0.52062 #QU 0.984 #SUP 1.00 77 6.941 133.843 4.111 3 U 2.542000E+07 0.000000E+00 a 0 649 653 613 #QU 0.654 #SUP 0.65 78 6.942 134.052 4.620 3 U 4.655000E+07 0.000000E+00 a 0 649 653 778 #QU 0.934 #SUP 0.93 80 6.939 134.017 5.178 3 U 4.288000E+07 0.000000E+00 a 0 649 653 644 #QU 0.997 #SUP 1.00 81 6.940 133.976 6.586 3 U 3.035000E+08 0.000000E+00 a 0 649 653 650 #QU 0.836 #SUP 0.84 82 6.940 133.921 6.941 3 U 1.431000E+09 0.000000E+00 a 0 649 653 649 #QU 1.000 #SUP 1.00 83 6.844 131.213 0.726 4 U 2.963000E+07 0.000000E+00 a 0 0 0 0 84 6.843 131.221 1.804 4 U 3.720000E+07 0.000000E+00 a 0 0 0 0 85 6.844 131.149 1.489 4 U 3.443000E+07 0.000000E+00 a 0 0 0 0 86 6.844 131.193 4.820 4 U 2.882000E+07 0.000000E+00 a 0 0 0 0 87 6.844 131.181 3.558 4 U 1.598000E+07 0.000000E+00 a 0 0 0 0 88 6.844 131.182 2.943 4 U 5.903000E+07 0.000000E+00 a 0 0 0 0 89 6.844 131.182 2.676 4 U 5.754000E+07 0.000000E+00 a 0 0 0 0 90 6.844 131.150 3.852 4 U 2.415000E+07 0.000000E+00 a 0 0 0 0 91 6.844 131.200 7.166 4 U 2.465000E+08 0.000000E+00 a 0 0 0 0 92 6.844 131.191 6.837 4 U 8.925000E+08 0.000000E+00 a 0 0 0 0 94 6.939 121.134 6.284 3 U 1.884000E+07 0.000000E+00 a 0 298 294 626 #QU 0.458 #SUP 0.46 95 6.939 121.130 4.105 3 U 5.746000E+07 0.000000E+00 a 0 298 294 724 #QU 1.000 #SUP 1.00 96 6.939 121.165 6.967 3 U 7.101000E+08 0.000000E+00 a 0 298 294 298 #QU 0.806 #SUP 0.81 97 6.949 121.160 2.815 4 U 3.891000E+07 0.000000E+00 a 0 0 0 0 98 6.939 121.164 1.811 3 U 2.957000E+07 0.000000E+00 a 0 298 294 726 #QU 0.826 #SUP 0.83 99 6.940 121.086 1.323 3 U 2.570000E+07 0.000000E+00 a 0 298 294 268 #VC 0.61715 #QU 0.973 #SUP 0.98 298 294 767 #VC 0.38285 #QU 0.256 #SUP 0.98 100 6.938 121.304 0.443 4 U 6.535000E+06 0.000000E+00 a 0 0 0 0 101 6.939 121.106 0.272 3 U 8.133000E+07 0.000000E+00 a 0 298 294 269 #QU 0.952 #SUP 0.95 102 6.724 120.418 6.718 3 U 6.930000E+08 0.000000E+00 a 0 751 747 751 #QU 0.993 #SUP 0.99 103 6.724 120.473 4.978 3 U 4.785000E+07 0.000000E+00 a 0 751 747 668 #QU 0.884 #SUP 0.88 104 6.724 120.423 2.442 3 U 1.678000E+07 0.000000E+00 a 0 751 747 742 #QU 0.979 #SUP 0.98 105 6.724 120.464 1.535 3 U 2.445000E+07 0.000000E+00 a 0 751 747 743 #QU 0.990 #SUP 0.99 108 3.536 114.700 4.911 4 U 1.473000E+07 0.000000E+00 a 0 0 0 0 109 3.509 114.700 4.884 4 U 4.501000E+07 0.000000E+00 a 0 0 0 0 110 3.505 114.700 4.618 4 U 5.105000E+07 0.000000E+00 a 0 0 0 0 111 6.829 133.018 4.390 3 U 6.282000E+07 0.000000E+00 a 0 71 75 66 #QU 0.872 #SUP 0.87 112 6.830 132.826 4.400 3 U 6.102000E+07 0.000000E+00 a 0 71 75 66 #QU 0.971 #SUP 0.97 113 6.828 132.818 4.003 3 U 2.843000E+07 0.000000E+00 a 0 71 75 22 #QU 0.978 #SUP 0.98 114 6.830 132.926 2.553 3 U 1.845000E+08 0.000000E+00 a 0 71 75 69 #QU 0.868 #SUP 0.87 115 6.830 132.896 0.775 3 U 7.527000E+07 0.000000E+00 a 0 71 75 388 #QU 0.954 #SUP 0.95 116 7.004 133.181 6.616 3 U 2.541000E+08 0.000000E+00 a 0 236 240 237 #QU 0.770 #SUP 0.77 117 7.005 133.164 3.940 3 U 8.975000E+07 0.000000E+00 a 0 236 240 231 #QU 0.977 #SUP 0.98 118 7.005 133.111 3.081 3 U 9.364000E+07 0.000000E+00 a 0 236 240 233 #QU 0.754 #SUP 0.75 119 7.004 133.269 2.787 3 U 1.389000E+08 0.000000E+00 a 0 236 240 234 #QU 0.998 #SUP 1.00 120 7.004 133.208 0.652 3 U 5.155000E+07 0.000000E+00 a 0 236 240 179 #QU 0.929 #SUP 0.93 121 7.155 129.400 7.155 3 U 1.184000E+09 0.000000E+00 a 0 371 370 371 #QU 1.000 #SUP 1.00 122 7.155 129.442 6.819 3 U 4.933000E+07 0.000000E+00 a 0 371 370 362 #QU 0.853 #SUP 0.85 123 7.155 129.404 4.152 3 U 4.895000E+07 0.000000E+00 a 0 371 370 466 #QU 0.684 #SUP 0.68 124 7.155 129.391 0.769 4 U 2.557000E+07 0.000000E+00 a 0 0 0 0 125 6.995 131.777 6.993 3 U 1.289000E+09 0.000000E+00 a 0 580 584 580 #QU 1.000 #SUP 1.00 126 6.994 131.762 5.080 3 U 1.695000E+08 0.000000E+00 a 0 580 584 575 #QU 0.999 #SUP 1.00 127 6.995 131.876 3.612 3 U 7.918000E+07 0.000000E+00 a 0 580 584 577 #QU 0.957 #SUP 0.96 128 6.995 131.807 2.738 3 U 1.266000E+08 0.000000E+00 a 0 580 584 578 #QU 0.999 #SUP 1.00 129 7.264 120.315 5.169 4 U 3.567000E+05 0.000000E+00 a 0 0 0 0 130 7.263 120.440 3.214 3 U 2.752000E+07 0.000000E+00 a 0 801 797 792 #QU 0.987 #SUP 0.99 131 8.282 137.864 3.446 4 U 5.235000E+06 0.000000E+00 a 0 0 0 0 132 2.040 114.700 4.494 4 U 6.737000E+06 0.000000E+00 a 0 0 0 0 133 1.999 114.700 4.485 4 U 1.262000E+07 0.000000E+00 a 0 0 0 0 134 1.973 114.700 4.497 4 U 1.098000E+07 0.000000E+00 a 0 0 0 0 135 2.284 114.700 4.936 4 U 1.739000E+06 0.000000E+00 a 0 0 0 0 136 2.259 114.700 4.891 4 U 4.911000E+07 0.000000E+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . . 13.8868 ppm . . . 4.699 . . 30928 1 2 . . C 13 C-aromatic . . 14 ppm . . . 124 . . 30928 1 3 . . H 1 H . . 24 ppm . . . 4.699 . . 30928 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30928 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _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 HN #INAME 2 N #INAME 3 H #SPECTRUM N15NOESY HN N H 4 8.168 127.847 0.796 3 U 4.579000E+08 0.000000E+00 a 0 378 377 387 #VC 0.49401 #QU 0.922 #SUP 0.98 378 377 388 #VC 0.32244 #QU 0.602 #SUP 0.98 378 377 451 #VC 0.18355 #QU 0.263 #SUP 0.98 9 8.608 120.886 3.854 3 U 1.225000E+08 0.000000E+00 a 0 8 7 3 #QU 1.000 #SUP 1.00 16 10.390 118.255 1.013 3 U 4.086000E+08 0.000000E+00 a 0 722 721 731 #QU 0.993 #SUP 0.99 17 10.391 118.253 1.474 3 U 4.559000E+08 0.000000E+00 a 0 722 721 727 #QU 0.938 #SUP 0.94 18 10.390 118.249 1.874 4 U 2.650000E+08 0.000000E+00 a 0 0 0 0 19 10.391 118.239 1.776 3 U 2.834000E+08 0.000000E+00 a 0 722 721 726 #QU 0.992 #SUP 0.99 20 10.391 118.235 2.180 3 U 9.719000E+07 0.000000E+00 a 0 722 721 690 #VC 0.50000 #QU 0.902 #SUP 1.00 722 721 716 #VC 0.50000 #QU 1.000 #SUP 1.00 21 10.391 118.249 2.781 3 U 7.244000E+07 0.000000E+00 a 0 722 721 715 #QU 1.000 #SUP 1.00 22 10.391 118.242 3.655 3 U 3.532000E+08 0.000000E+00 a 0 722 721 713 #QU 0.999 #SUP 1.00 23 10.391 118.239 4.097 3 U 4.436000E+08 0.000000E+00 a 0 722 721 669 #VC 0.44496 #QU 0.631 #SUP 1.00 722 721 724 #VC 0.55504 #QU 0.994 #SUP 1.00 24 10.390 118.251 4.973 3 U 2.620000E+08 0.000000E+00 a 0 722 721 668 #QU 0.748 #SUP 0.75 26 10.390 118.250 7.950 3 U 4.068000E+08 0.000000E+00 a 0 722 721 711 #QU 0.990 #SUP 0.99 27 10.391 118.250 8.672 3 U 7.745000E+08 0.000000E+00 a 0 722 721 738 #QU 0.854 #SUP 0.85 28 10.391 118.250 10.386 3 U 4.348000E+09 0.000000E+00 a 0 722 721 722 #QU 0.999 #SUP 1.00 29 10.390 118.285 1.241 3 U 7.610000E+07 0.000000E+00 a 0 722 721 276 #QU 0.953 #SUP 0.95 30 10.390 118.249 0.546 3 U 6.875000E+07 0.000000E+00 a 0 722 721 278 #QU 0.998 #SUP 1.00 32 9.565 121.227 4.033 3 U 2.981000E+08 0.000000E+00 a 0 673 672 669 #VC 0.26234 #QU 0.592 #SUP 0.99 673 672 677 #VC 0.43906 #QU 0.929 #SUP 0.99 673 672 678 #VC 0.29860 #QU 0.633 #SUP 0.99 33 9.564 121.231 4.229 3 U 7.558000E+07 0.000000E+00 a 0 673 672 675 #QU 0.926 #SUP 0.93 34 9.566 121.223 4.976 3 U 1.240000E+08 0.000000E+00 a 0 673 672 668 #QU 0.929 #SUP 0.93 35 9.566 121.201 8.611 3 U 7.518000E+07 0.000000E+00 a 0 673 672 684 #QU 1.000 #SUP 1.00 36 9.565 121.247 9.567 3 U 1.338000E+08 0.000000E+00 a 0 673 672 673 #QU 1.000 #SUP 1.00 37 9.554 122.452 9.555 3 U 2.232000E+09 0.000000E+00 a 0 355 354 355 #QU 1.000 #SUP 1.00 38 9.555 122.467 8.551 4 U 1.468000E+08 0.000000E+00 a 0 0 0 0 41 9.555 122.448 6.859 3 U 1.686000E+08 0.000000E+00 a 0 355 354 339 #VC 0.46050 #QU 0.822 #SUP 0.99 355 354 362 #VC 0.53950 #QU 0.963 #SUP 0.99 42 9.554 122.453 4.859 3 U 4.617000E+08 0.000000E+00 a 0 355 354 334 #QU 0.948 #SUP 0.95 46 9.554 122.439 2.957 3 U 3.146000E+08 0.000000E+00 a 0 355 354 359 #QU 1.000 #SUP 1.00 47 9.553 122.449 2.717 3 U 3.250000E+08 0.000000E+00 a 0 355 354 360 #QU 0.845 #SUP 0.84 48 9.554 122.445 2.523 3 U 1.399000E+08 0.000000E+00 a 0 355 354 337 #QU 0.917 #SUP 0.92 51 9.424 126.861 1.524 3 U 3.324000E+08 0.000000E+00 a 0 535 534 539 #QU 0.967 #SUP 0.97 52 9.423 126.880 1.749 3 U 6.874000E+07 0.000000E+00 a 0 535 534 545 #QU 0.750 #SUP 0.75 53 9.423 126.861 2.179 4 U 2.656000E+08 0.000000E+00 a 0 0 0 0 54 9.424 126.842 2.467 3 U 1.530000E+08 0.000000E+00 a 0 535 534 314 #VC 0.41951 #QU 0.494 #SUP 0.95 535 534 529 #VC 0.58049 #QU 0.894 #SUP 0.95 55 9.424 126.860 2.623 3 U 1.084000E+08 0.000000E+00 a 0 535 534 528 #QU 0.822 #SUP 0.82 56 9.426 126.850 4.707 3 U 9.276000E+07 0.000000E+00 a 0 535 534 537 #QU 0.996 #SUP 1.00 57 9.424 126.853 5.232 3 U 5.870000E+07 0.000000E+00 a 0 535 534 323 #QU 0.865 #SUP 0.87 59 9.424 126.845 5.500 3 U 8.143000E+08 0.000000E+00 a 0 535 534 526 #QU 1.000 #SUP 1.00 60 9.424 126.844 6.875 3 U 8.397000E+07 0.000000E+00 a 0 535 534 339 #QU 0.813 #SUP 0.81 62 9.423 126.867 7.945 3 U 1.637000E+08 0.000000E+00 a 0 535 534 309 #QU 0.974 #SUP 0.97 66 9.424 126.850 9.425 3 U 2.445000E+09 0.000000E+00 a 0 535 534 535 #QU 1.000 #SUP 1.00 68 9.443 129.643 9.443 3 U 4.116000E+09 0.000000E+00 a 0 332 331 332 #QU 1.000 #SUP 1.00 69 9.444 129.656 9.178 3 U 3.394000E+08 0.000000E+00 a 0 332 331 514 #QU 0.348 #SUP 0.35 70 9.441 129.624 9.251 4 U 1.521000E+08 0.000000E+00 a 0 0 0 0 71 9.442 129.654 8.711 3 U 8.742000E+07 0.000000E+00 a 0 332 331 321 #QU 1.000 #SUP 1.00 74 9.443 129.639 6.878 3 U 3.251000E+08 0.000000E+00 a 0 332 331 339 #QU 0.980 #SUP 0.98 75 9.442 129.644 5.499 3 U 1.590000E+08 0.000000E+00 a 0 332 331 526 #QU 0.963 #SUP 0.96 76 9.442 129.634 5.420 4 U 8.480000E+07 0.000000E+00 a 0 0 0 0 77 9.443 129.642 5.236 3 U 1.576000E+09 0.000000E+00 a 0 332 331 323 #QU 0.998 #SUP 1.00 79 9.444 129.637 4.849 3 U 1.955000E+08 0.000000E+00 a 0 332 331 334 #QU 0.822 #SUP 0.82 80 9.443 129.658 3.042 3 U 2.489000E+08 0.000000E+00 a 0 332 331 327 #QU 0.752 #SUP 0.75 81 9.443 129.653 2.805 3 U 1.882000E+08 0.000000E+00 a 0 332 331 336 #QU 0.992 #SUP 0.99 82 9.443 129.642 2.515 3 U 3.733000E+08 0.000000E+00 a 0 332 331 337 #QU 0.954 #SUP 0.95 85 9.442 129.651 1.224 3 U 1.273000E+08 0.000000E+00 a 0 332 331 517 #QU 0.861 #SUP 0.86 86 9.441 129.644 0.792 3 U 9.296000E+07 0.000000E+00 a 0 332 331 178 #QU 0.398 #SUP 0.40 87 9.198 123.639 0.809 3 U 1.279000E+08 0.000000E+00 a 0 514 513 451 #QU 0.817 #SUP 0.82 88 9.197 123.632 1.221 3 U 7.046000E+08 0.000000E+00 a 0 514 513 517 #QU 0.988 #SUP 0.99 89 9.198 123.617 1.500 3 U 2.523000E+08 0.000000E+00 a 0 514 513 503 #QU 1.000 #SUP 1.00 90 9.198 123.627 1.797 3 U 2.217000E+08 0.000000E+00 a 0 514 513 502 #QU 0.948 #SUP 0.95 91 9.197 123.628 4.815 3 U 7.264000E+08 0.000000E+00 a 0 514 513 500 #QU 0.840 #SUP 0.84 99 9.197 123.626 9.198 3 U 4.671000E+09 0.000000E+00 a 0 514 513 514 #QU 1.000 #SUP 1.00 102 9.165 125.799 9.163 3 U 1.474000E+09 0.000000E+00 a 0 562 561 562 #QU 1.000 #SUP 1.00 103 9.165 125.794 4.721 3 U 2.085000E+08 0.000000E+00 a 0 562 561 537 #QU 0.919 #SUP 0.92 104 9.164 125.798 3.326 3 U 8.901000E+07 0.000000E+00 a 0 562 561 566 #QU 0.907 #SUP 0.91 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0.98 658 8.015 115.875 3.241 3 U 1.126000E+08 0.000000E+00 a 0 134 133 127 #QU 0.969 #SUP 0.97 659 8.016 115.848 2.698 3 U 1.000000E+08 0.000000E+00 a 0 134 133 128 #VC 0.55559 #QU 0.956 #SUP 0.98 134 133 360 #VC 0.44441 #QU 0.656 #SUP 0.98 660 8.016 115.888 0.761 3 U 8.992000E+07 0.000000E+00 a 0 134 133 178 #QU 0.988 #SUP 0.99 661 7.945 115.730 10.383 3 U 3.646000E+08 0.000000E+00 a 0 711 710 722 #QU 0.993 #SUP 0.99 662 7.945 115.723 8.612 3 U 8.312000E+08 0.000000E+00 a 0 711 710 684 #QU 0.953 #SUP 0.95 665 7.945 115.723 7.946 3 U 3.351000E+09 0.000000E+00 a 0 711 710 711 #QU 1.000 #SUP 1.00 667 7.946 115.713 4.969 3 U 1.187000E+08 0.000000E+00 a 0 711 710 668 #QU 0.816 #SUP 0.82 668 7.944 115.734 4.618 3 U 1.493000E+08 0.000000E+00 a 0 711 710 686 #QU 0.991 #SUP 0.99 669 7.944 115.720 4.054 3 U 1.043000E+08 0.000000E+00 a 0 711 710 669 #QU 0.914 #SUP 0.91 670 7.943 115.724 4.252 3 U 6.512000E+07 0.000000E+00 a 0 711 710 675 #QU 0.995 #SUP 1.00 671 7.945 115.720 3.663 3 U 9.797000E+08 0.000000E+00 a 0 711 710 713 #QU 0.999 #SUP 1.00 672 7.943 115.741 2.761 3 U 1.158000E+08 0.000000E+00 a 0 711 710 715 #QU 0.936 #SUP 0.94 674 7.947 115.711 2.196 3 U 1.171000E+08 0.000000E+00 a 0 711 710 690 #VC 0.50000 #QU 0.945 #SUP 1.00 711 710 716 #VC 0.50000 #QU 0.945 #SUP 1.00 676 7.946 115.706 0.970 4 U 9.975000E+07 0.000000E+00 a 0 0 0 0 678 7.980 108.508 0.779 3 U 1.629000E+08 0.000000E+00 a 0 88 87 34 #VC 0.40272 #QU 0.525 #SUP 0.99 88 87 388 #VC 0.59728 #QU 0.984 #SUP 0.99 681 7.980 108.530 2.556 3 U 4.409000E+08 0.000000E+00 a 0 88 87 69 #QU 0.802 #SUP 0.80 682 7.980 108.526 4.381 3 U 8.142000E+08 0.000000E+00 a 0 88 87 66 #QU 0.748 #SUP 0.75 683 7.980 108.536 3.981 3 U 1.023000E+08 0.000000E+00 a 0 88 87 22 #QU 0.632 #SUP 0.63 684 7.980 108.530 3.841 3 U 5.947000E+08 0.000000E+00 a 0 88 87 91 #QU 1.000 #SUP 1.00 685 7.981 108.513 6.848 3 U 1.487000E+08 0.000000E+00 a 0 88 87 71 #QU 0.938 #SUP 0.94 688 7.980 108.524 7.981 3 U 7.203000E+09 0.000000E+00 a 0 88 87 88 #QU 1.000 #SUP 1.00 692 7.109 116.522 9.096 3 U 1.992000E+08 0.000000E+00 a 0 442 441 426 #QU 1.000 #SUP 1.00 693 7.109 116.522 8.061 3 U 3.391000E+08 0.000000E+00 a 0 442 441 464 #QU 1.000 #SUP 1.00 694 7.109 116.521 7.109 3 U 1.667000E+09 0.000000E+00 a 0 442 441 442 #QU 1.000 #SUP 1.00 695 7.108 116.534 4.312 3 U 1.527000E+08 0.000000E+00 a 0 442 441 444 #QU 0.996 #SUP 1.00 702 7.114 116.530 2.023 3 U 1.658000E+08 0.000000E+00 a 0 442 441 432 #QU 0.986 #SUP 0.99 704 7.108 116.520 1.490 3 U 3.418000E+08 0.000000E+00 a 0 442 441 383 #VC 0.60450 #QU 0.462 #SUP 0.81 442 441 446 #VC 0.39550 #QU 0.654 #SUP 0.81 705 7.105 116.499 0.825 3 U 1.411000E+08 0.000000E+00 a 0 442 441 387 #VC 0.33877 #QU 0.744 #SUP 1.00 442 441 451 #VC 0.38044 #QU 0.976 #SUP 1.00 442 441 452 #VC 0.28079 #QU 0.721 #SUP 1.00 709 7.486 112.763 7.486 3 U 1.254000E+10 0.000000E+00 a 0 700 699 700 #QU 1.000 #SUP 1.00 717 7.486 112.777 2.646 4 U 9.444000E+07 0.000000E+00 a 0 0 0 0 719 7.486 111.781 7.486 4 U 6.320000E+09 0.000000E+00 a 0 0 0 0 726 7.486 111.794 3.126 4 U 3.519000E+08 0.000000E+00 a 0 0 0 0 727 7.485 111.799 2.539 4 U 2.468000E+08 0.000000E+00 a 0 0 0 0 728 7.367 111.892 7.373 4 U 1.372000E+09 0.000000E+00 a 0 0 0 0 729 7.370 111.845 6.981 4 U 2.871000E+07 0.000000E+00 a 0 0 0 0 730 7.368 111.834 6.138 4 U 1.206000E+08 0.000000E+00 a 0 0 0 0 731 7.366 111.875 6.639 4 U 1.075000E+08 0.000000E+00 a 0 0 0 0 732 7.367 111.902 3.936 4 U 7.288000E+07 0.000000E+00 a 0 0 0 0 733 7.366 111.895 2.766 4 U 1.561000E+08 0.000000E+00 a 0 0 0 0 734 7.367 111.874 2.156 4 U 1.209000E+08 0.000000E+00 a 0 0 0 0 735 7.365 111.838 1.231 4 U 9.598000E+07 0.000000E+00 a 0 0 0 0 736 7.366 111.899 1.001 4 U 7.080000E+07 0.000000E+00 a 0 0 0 0 737 7.366 111.892 0.502 4 U 1.470000E+08 0.000000E+00 a 0 0 0 0 738 7.371 111.148 0.823 4 U 9.816000E+07 0.000000E+00 a 0 0 0 0 739 7.371 111.149 1.539 4 U 7.656000E+07 0.000000E+00 a 0 0 0 0 740 7.371 111.163 2.261 4 U 6.030000E+08 0.000000E+00 a 0 0 0 0 742 7.372 111.147 4.255 4 U 5.039000E+07 0.000000E+00 a 0 0 0 0 748 7.371 111.159 7.371 4 U 9.032000E+09 0.000000E+00 a 0 0 0 0 754 7.371 111.261 6.559 4 U 3.404000E+07 0.000000E+00 a 0 0 0 0 755 7.373 110.630 7.369 3 U 4.652000E+08 0.000000E+00 a 0 551 550 551 #QU 1.000 #SUP 1.00 757 7.373 110.623 6.837 4 U 2.654000E+08 0.000000E+00 a 0 0 0 0 758 7.373 110.635 2.285 4 U 3.882000E+07 0.000000E+00 a 0 0 0 0 759 6.818 107.231 7.943 3 U 8.818000E+07 0.000000E+00 a 0 302 301 309 #QU 0.970 #SUP 0.97 762 6.817 107.235 6.817 3 U 7.240000E+09 0.000000E+00 a 0 302 301 302 #QU 1.000 #SUP 1.00 765 6.818 107.259 6.178 3 U 2.017000E+08 0.000000E+00 a 0 302 301 285 #QU 0.970 #SUP 0.97 766 6.817 107.233 4.810 4 U 9.361000E+07 0.000000E+00 a 0 0 0 0 767 6.817 107.234 4.530 3 U 1.250000E+09 0.000000E+00 a 0 302 301 287 #QU 0.918 #SUP 0.92 769 6.818 107.234 3.420 3 U 4.250000E+08 0.000000E+00 a 0 302 301 304 #QU 0.985 #SUP 0.99 770 6.818 107.231 2.712 3 U 4.717000E+08 0.000000E+00 a 0 302 301 305 #QU 0.929 #SUP 0.93 771 6.818 107.235 2.538 3 U 1.807000E+08 0.000000E+00 a 0 302 301 257 #QU 0.941 #SUP 0.94 772 6.817 107.230 2.190 3 U 7.588000E+07 0.000000E+00 a 0 302 301 716 #QU 0.881 #SUP 0.88 773 6.818 107.236 1.817 3 U 2.734000E+08 0.000000E+00 a 0 302 301 258 #QU 0.602 #SUP 0.60 776 6.838 110.614 7.373 4 U 2.389000E+08 0.000000E+00 a 0 0 0 0 777 6.838 110.611 6.836 4 U 4.603000E+08 0.000000E+00 a 0 0 0 0 783 6.836 111.151 6.834 4 U 7.110000E+09 0.000000E+00 a 0 0 0 0 786 6.835 111.121 4.249 4 U 6.462000E+07 0.000000E+00 a 0 0 0 0 787 6.836 111.148 2.259 4 U 2.635000E+08 0.000000E+00 a 0 0 0 0 788 6.837 111.151 1.536 4 U 4.297000E+07 0.000000E+00 a 0 0 0 0 789 6.836 111.166 0.816 4 U 6.614000E+07 0.000000E+00 a 0 0 0 0 790 6.722 111.243 6.724 4 U 4.198000E+08 0.000000E+00 a 0 0 0 0 791 6.722 111.246 7.487 4 U 2.687000E+08 0.000000E+00 a 0 0 0 0 793 6.720 111.783 7.486 4 U 5.985000E+09 0.000000E+00 a 0 0 0 0 796 6.720 111.785 6.719 4 U 6.771000E+09 0.000000E+00 a 0 0 0 0 800 6.721 111.781 3.123 4 U 2.290000E+08 0.000000E+00 a 0 0 0 0 801 6.723 111.814 2.540 4 U 1.475000E+08 0.000000E+00 a 0 0 0 0 802 6.749 112.185 6.747 4 U 8.130000E+08 0.000000E+00 a 0 0 0 0 803 6.749 112.175 7.488 4 U 4.658000E+08 0.000000E+00 a 0 0 0 0 805 6.747 112.764 7.486 4 U 7.877000E+09 0.000000E+00 a 0 0 0 0 811 6.747 112.762 6.746 4 U 1.148000E+10 0.000000E+00 a 0 0 0 0 815 6.692 114.589 8.078 3 U 5.781000E+08 0.000000E+00 a 0 479 478 464 #QU 0.942 #SUP 0.94 816 6.692 114.592 7.150 3 U 1.758000E+08 0.000000E+00 a 0 479 478 371 #QU 0.928 #SUP 0.93 818 6.691 114.590 6.691 3 U 6.701000E+09 0.000000E+00 a 0 479 478 479 #QU 1.000 #SUP 1.00 819 6.177 114.579 6.175 4 U 3.709000E+07 0.000000E+00 a 0 0 0 0 822 6.692 114.596 4.770 3 U 1.664000E+08 0.000000E+00 a 0 479 478 481 #QU 0.614 #SUP 0.61 823 6.691 114.592 4.150 3 U 7.731000E+08 0.000000E+00 a 0 479 478 466 #QU 0.997 #SUP 1.00 828 6.691 114.585 2.292 3 U 3.437000E+08 0.000000E+00 a 0 479 478 489 #QU 0.550 #SUP 0.55 829 6.692 114.587 2.042 3 U 1.744000E+08 0.000000E+00 a 0 479 478 483 #QU 0.806 #SUP 0.81 830 6.692 114.590 1.531 3 U 5.570000E+08 0.000000E+00 a 0 479 478 450 #QU 0.693 #SUP 0.69 831 6.692 114.590 0.808 3 U 2.516000E+08 0.000000E+00 a 0 479 478 451 #VC 0.64193 #QU 0.790 #SUP 0.88 479 478 452 #VC 0.35807 #QU 0.442 #SUP 0.88 832 6.177 115.124 0.261 3 U 3.726000E+08 0.000000E+00 a 0 285 284 269 #QU 1.000 #SUP 1.00 835 6.178 115.133 1.051 3 U 7.570000E+07 0.000000E+00 a 0 285 284 275 #QU 0.955 #SUP 0.96 836 6.177 115.126 1.312 3 U 9.488000E+08 0.000000E+00 a 0 285 284 268 #QU 0.997 #SUP 1.00 837 6.177 115.128 1.878 3 U 2.132000E+08 0.000000E+00 a 0 285 284 290 #QU 1.000 #SUP 1.00 838 6.177 115.123 2.170 3 U 5.038000E+08 0.000000E+00 a 0 285 284 716 #QU 0.986 #SUP 0.99 840 6.177 115.120 2.782 3 U 7.926000E+08 0.000000E+00 a 0 285 284 715 #QU 0.959 #SUP 0.96 841 6.177 115.134 3.577 3 U 1.356000E+08 0.000000E+00 a 0 285 284 266 #QU 0.956 #SUP 0.96 842 6.176 115.118 4.160 4 U 1.022000E+08 0.000000E+00 a 0 0 0 0 843 6.178 115.128 4.522 3 U 2.311000E+08 0.000000E+00 a 0 285 284 287 #QU 1.000 #SUP 1.00 845 6.177 115.123 6.176 3 U 3.905000E+09 0.000000E+00 a 0 285 284 285 #QU 1.000 #SUP 1.00 848 6.177 115.120 6.902 3 U 1.856000E+08 0.000000E+00 a 0 285 284 298 #QU 0.525 #SUP 0.52 849 6.177 115.117 8.354 3 U 3.751000E+08 0.000000E+00 a 0 285 284 264 #QU 1.000 #SUP 1.00 ; 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 . . 13.887 ppm . . . 4.669 . . 30928 2 2 . . N 15 N . . 26.002 ppm . . . 118 . . 30928 2 3 . . H 1 H . . 13.992 ppm . . . 4.669 . . 30928 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30928 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 C #INAME 3 H #SPECTRUM C13NOESY HC C H 4 2.626 42.381 4.729 3 U 1.323000E+08 0.000000E+00 a 0 12 11 10 #QU 0.981 #SUP 0.98 5 2.667 42.468 5.213 4 U 3.209000E+06 0.000000E+00 a 0 0 0 0 6 2.625 42.490 6.619 4 U 6.297000E+06 0.000000E+00 a 0 0 0 0 7 2.671 42.400 8.330 3 U 9.705000E+07 0.000000E+00 a 0 13 11 20 #QU 0.818 #SUP 0.82 8 2.626 42.381 8.309 3 U 7.777000E+07 0.000000E+00 a 0 12 11 20 #QU 0.819 #SUP 0.82 9 3.548 63.478 4.051 3 U 2.460000E+08 0.000000E+00 a 0 45 44 43 #QU 1.000 #SUP 1.00 10 3.743 63.516 8.228 3 U 7.670000E+07 0.000000E+00 a 0 46 44 41 #QU 0.881 #SUP 0.88 11 3.744 63.469 7.693 3 U 8.977000E+06 0.000000E+00 a 0 46 44 64 #QU 0.884 #SUP 0.88 12 3.746 63.487 7.146 4 U 2.655000E+07 0.000000E+00 a 0 0 0 0 13 3.743 63.504 7.987 3 U 2.595000E+07 0.000000E+00 a 0 46 44 52 #QU 0.927 #SUP 0.93 14 3.548 63.478 8.248 3 U 1.136000E+08 0.000000E+00 a 0 45 44 41 #QU 0.982 #SUP 0.98 15 3.745 63.507 2.119 4 U 5.190000E+06 0.000000E+00 a 0 0 0 0 16 3.743 63.507 2.559 4 U 8.083000E+06 0.000000E+00 a 0 0 0 0 22 2.626 42.381 2.253 4 U 6.952000E+06 0.000000E+00 a 0 0 0 0 23 2.625 42.381 2.047 4 U 4.665000E+05 0.000000E+00 a 0 0 0 0 24 2.625 42.381 1.517 4 U 1.192000E+07 0.000000E+00 a 0 0 0 0 25 2.625 42.381 1.048 3 U 9.969000E+06 0.000000E+00 a 0 12 11 32 #QU 0.582 #SUP 0.58 26 2.669 42.438 4.728 3 U 1.234000E+08 0.000000E+00 a 0 13 11 10 #QU 0.992 #SUP 0.99 27 2.669 42.390 3.778 4 U 6.389000E+06 0.000000E+00 a 0 0 0 0 #QU 0.171 29 3.995 62.217 1.803 3 U 1.170000E+08 0.000000E+00 a 0 22 21 24 #QU 0.996 #SUP 1.00 30 3.995 62.217 0.778 3 U 1.299000E+08 0.000000E+00 a 0 22 21 25 #VC 0.62695 #QU 1.000 #SUP 1.00 22 21 388 #VC 0.37305 #QU 0.276 #SUP 1.00 31 3.995 62.217 6.832 3 U 4.477000E+07 0.000000E+00 a 0 22 21 71 #QU 0.978 #SUP 0.98 32 3.995 62.217 8.277 3 U 8.354000E+07 0.000000E+00 a 0 22 21 41 #QU 0.789 #SUP 0.79 33 1.785 38.839 8.576 3 U 5.369000E+07 0.000000E+00 a 0 258 256 253 #QU 0.999 #SUP 1.00 36 1.796 38.674 4.224 3 U 7.121000E+07 0.000000E+00 a 0 258 256 255 #QU 0.921 #SUP 0.92 39 0.780 13.706 2.511 3 U 3.739000E+07 0.000000E+00 a 0 34 35 337 #QU 0.994 #SUP 0.99 40 0.781 13.765 3.389 4 U 8.324000E+06 0.000000E+00 a 0 0 0 0 41 0.782 13.723 4.023 3 U 4.563000E+07 0.000000E+00 a 0 34 35 22 #VC 0.49490 #QU 0.806 #SUP 0.95 34 35 43 #VC 0.50510 #QU 0.733 #SUP 0.95 42 0.781 13.699 4.331 4 U 1.789000E+07 0.000000E+00 a 0 0 0 0 #QU 0.069 43 0.781 13.765 6.708 4 U 1.798000E+07 0.000000E+00 a 0 0 0 0 44 0.781 13.765 6.882 3 U 3.805000E+07 0.000000E+00 a 0 34 35 339 #QU 0.979 #SUP 0.98 45 0.782 13.738 8.027 3 U 9.115000E+06 0.000000E+00 a 0 34 35 52 #QU 0.890 #SUP 0.89 46 0.782 13.711 8.986 4 U 5.533000E+05 0.000000E+00 a 0 0 0 0 47 0.781 13.765 -0.273 4 U 1.110000E+07 0.000000E+00 a 0 0 0 0 51 1.321 27.412 8.337 3 U 4.560000E+07 0.000000E+00 a 0 31 30 20 #QU 0.992 #SUP 0.99 53 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1830 1.364 28.429 6.289 3 U 2.778000E+07 0.000000E+00 a 0 767 765 626 #QU 0.988 #SUP 0.99 1832 1.359 28.425 4.224 3 U 8.694000E+07 0.000000E+00 a 0 767 765 757 #QU 0.999 #SUP 1.00 1834 1.361 28.463 0.682 3 U 2.852000E+08 0.000000E+00 a 0 767 765 760 #VC 0.59699 #QU 0.981 #SUP 0.99 767 765 769 #VC 0.40301 #QU 0.674 #SUP 0.99 1835 1.362 28.461 0.891 3 U 4.869000E+08 0.000000E+00 a 0 767 765 766 #QU 0.999 #SUP 1.00 1836 0.686 16.628 1.552 3 U 2.492000E+08 0.000000E+00 a 0 760 761 759 #QU 0.998 #SUP 1.00 1837 0.687 16.719 2.373 3 U 6.079000E+06 0.000000E+00 a 0 760 761 781 #QU 0.994 #SUP 0.99 1840 0.687 16.692 4.215 3 U 1.310000E+08 0.000000E+00 a 0 760 761 757 #QU 0.988 #SUP 0.99 1841 0.684 16.703 4.640 3 U 2.514000E+07 0.000000E+00 a 0 760 761 778 #VC 0.42541 #QU 0.686 #SUP 0.93 760 761 790 #VC 0.57459 #QU 0.783 #SUP 0.93 1842 0.687 16.640 6.304 3 U 5.618000E+07 0.000000E+00 a 0 760 761 626 #QU 0.978 #SUP 0.98 1843 0.686 16.704 6.605 3 U 1.937000E+07 0.000000E+00 a 0 760 761 650 #QU 0.574 #SUP 0.57 1847 0.685 16.732 7.865 4 U 5.150000E+06 0.000000E+00 a 0 0 0 0 1848 0.682 16.702 8.155 4 U 2.349000E+07 0.000000E+00 a 0 0 0 0 1849 0.687 16.678 8.389 3 U 1.877000E+08 0.000000E+00 a 0 760 761 776 #QU 0.881 #SUP 0.88 1852 0.688 16.737 10.060 4 U 5.703000E+06 0.000000E+00 a 0 0 0 0 1856 4.604 54.444 8.199 3 U 9.674000E+07 0.000000E+00 a 0 778 777 788 #QU 0.999 #SUP 1.00 1857 4.604 54.560 6.947 3 U 5.354000E+07 0.000000E+00 a 0 778 777 649 #QU 0.958 #SUP 0.96 1858 4.603 54.411 6.570 4 U 6.523000E+07 0.000000E+00 a 0 0 0 0 1862 4.605 54.455 3.216 3 U 1.073000E+06 0.000000E+00 a 0 778 777 792 #QU 0.489 #SUP 0.49 1863 4.607 54.454 2.785 3 U 1.839000E+07 0.000000E+00 a 0 686 685 697 #VC 0.42998 #QU 0.520 #SUP 0.79 686 685 715 #VC 0.57002 #QU 0.556 #SUP 0.79 1864 4.603 54.504 2.425 4 U 1.864000E+08 0.000000E+00 a 0 0 0 0 1866 4.608 54.402 0.678 3 U 4.442000E+07 0.000000E+00 a 0 778 777 760 #QU 0.978 #SUP 0.98 1875 2.369 40.939 0.766 4 U 4.705000E+07 0.000000E+00 a 0 0 0 0 1876 2.370 41.012 1.235 4 U 1.062000E+07 0.000000E+00 a 0 0 0 0 1879 2.367 41.005 4.606 3 U 1.271000E+08 0.000000E+00 a 0 781 779 778 #QU 0.998 #SUP 1.00 1880 2.366 41.005 4.429 3 U 2.370000E+08 0.000000E+00 a 0 56 55 54 #QU 0.874 #SUP 0.87 1887 2.369 41.219 8.414 3 U 1.525000E+08 0.000000E+00 a 0 781 779 776 #QU 0.970 #SUP 0.97 1889 2.369 41.212 6.973 3 U 4.770000E+07 0.000000E+00 a 0 781 779 649 #QU 0.369 #SUP 0.37 1890 2.367 41.231 5.531 4 U 1.060000E+07 0.000000E+00 a 0 0 0 0 1891 2.369 41.249 5.280 4 U 4.228000E+06 0.000000E+00 a 0 0 0 0 1892 2.371 41.257 4.147 4 U 2.825000E+07 0.000000E+00 a 0 0 0 0 1893 2.369 41.234 3.535 3 U 2.587000E+07 0.000000E+00 a 0 56 55 45 #QU 0.493 #SUP 0.49 1894 2.371 41.205 1.609 4 U 5.121000E+06 0.000000E+00 a 0 0 0 0 1898 4.641 54.987 8.243 3 U 3.495000E+07 0.000000E+00 a 0 790 789 805 #QU 0.576 #SUP 0.58 1903 3.155 29.453 -1.164 4 U 1.109000E+06 0.000000E+00 a 0 0 0 0 1904 3.151 29.496 -0.447 4 U 4.648000E+06 0.000000E+00 a 0 0 0 0 1906 3.154 29.453 0.654 3 U 1.344000E+07 0.000000E+00 a 0 793 791 760 #QU 0.598 #SUP 0.60 1909 3.153 29.470 4.648 3 U 1.324000E+08 0.000000E+00 a 0 793 791 790 #QU 1.000 #SUP 1.00 1912 3.149 29.475 7.198 4 U 2.846000E+07 0.000000E+00 a 0 0 0 0 1913 3.164 29.463 8.244 3 U 2.847000E+07 0.000000E+00 a 0 793 791 805 #QU 0.518 #SUP 0.52 1916 3.154 29.487 11.476 4 U 5.058000E+06 0.000000E+00 a 0 0 0 0 1917 3.216 29.465 11.464 4 U 5.380000E+06 0.000000E+00 a 0 0 0 0 1918 3.222 29.462 10.632 4 U 2.774000E+06 0.000000E+00 a 0 0 0 0 1919 3.210 29.447 10.112 4 U 5.252000E+06 0.000000E+00 a 0 0 0 0 1922 3.215 29.459 8.238 4 U 4.709000E+07 0.000000E+00 a 0 0 0 0 1923 3.219 29.514 7.212 4 U 3.694000E+07 0.000000E+00 a 0 0 0 0 1924 3.219 29.454 6.386 4 U 7.481000E+04 0.000000E+00 a 0 0 0 0 1925 3.223 29.414 5.924 4 U 2.439000E+06 0.000000E+00 a 0 0 0 0 1926 3.221 29.443 4.869 4 U 8.569000E+06 0.000000E+00 a 0 0 0 0 1927 3.220 29.475 4.654 3 U 1.441000E+08 0.000000E+00 a 0 792 791 790 #QU 0.993 #SUP 0.99 1932 3.221 29.464 1.044 4 U 7.764000E+06 0.000000E+00 a 0 0 0 0 1933 3.219 29.445 0.646 4 U 1.138000E+07 0.000000E+00 a 0 0 0 0 1935 3.222 29.459 -1.137 4 U 4.124000E+05 0.000000E+00 a 0 0 0 0 1936 3.209 29.457 -1.902 4 U 2.234000E+05 0.000000E+00 a 0 0 0 0 1946 2.732 40.230 10.947 4 U 1.173000E+06 0.000000E+00 a 0 0 0 0 1949 2.720 39.882 9.733 4 U 1.566000E+05 0.000000E+00 a 0 0 0 0 1953 2.736 40.235 8.693 4 U 3.270000E+05 0.000000E+00 a 0 0 0 0 1954 2.734 40.177 8.263 3 U 4.160000E+07 0.000000E+00 a 0 809 808 805 #QU 0.910 #SUP 0.91 1955 2.736 40.215 7.541 4 U 1.233000E+07 0.000000E+00 a 0 0 0 0 1958 2.737 40.250 6.377 4 U 3.518000E+06 0.000000E+00 a 0 0 0 0 1960 2.745 40.233 5.632 4 U 1.753000E+06 0.000000E+00 a 0 0 0 0 1961 2.738 40.260 5.186 4 U 3.958000E+06 0.000000E+00 a 0 0 0 0 1962 2.739 40.199 4.432 4 U 9.109000E+07 0.000000E+00 a 0 0 0 0 1963 2.745 40.237 3.591 4 U 4.535000E+06 0.000000E+00 a 0 0 0 0 1964 2.745 40.275 3.288 4 U 2.406000E+07 0.000000E+00 a 0 0 0 0 1965 2.735 40.242 2.153 4 U 2.272000E+06 0.000000E+00 a 0 0 0 0 1969 2.733 40.248 1.089 4 U 1.087000E+07 0.000000E+00 a 0 0 0 0 1970 2.741 40.229 0.583 4 U 1.086000E+07 0.000000E+00 a 0 0 0 0 1971 2.741 40.260 0.049 4 U 9.763000E+06 0.000000E+00 a 0 0 0 0 1972 2.746 39.931 0.167 4 U 2.993000E+06 0.000000E+00 a 0 0 0 0 1973 2.740 40.255 -0.446 4 U 8.580000E+06 0.000000E+00 a 0 0 0 0 1977 2.666 42.474 6.633 4 U 4.254000E+06 0.000000E+00 a 0 0 0 0 1981 2.667 42.477 11.076 4 U 2.391000E+06 0.000000E+00 a 0 0 0 0 1984 2.625 42.455 10.002 4 U 3.181000E+06 0.000000E+00 a 0 0 0 0 1985 2.627 42.464 8.675 4 U 1.170000E+07 0.000000E+00 a 0 0 0 0 1992 3.996 62.176 1.335 3 U 3.320000E+07 0.000000E+00 a 0 22 21 31 #QU 0.960 #SUP 0.96 1993 3.995 62.186 1.094 3 U 2.834000E+07 0.000000E+00 a 0 22 21 32 #QU 0.947 #SUP 0.95 2006 0.781 13.702 11.600 4 U 6.634000E+06 0.000000E+00 a 0 0 0 0 2007 0.783 13.727 9.420 3 U 1.462000E+07 0.000000E+00 a 0 34 35 332 #QU 0.873 #SUP 0.87 2010 0.781 13.724 7.114 3 U 1.998000E+07 0.000000E+00 a 0 34 35 340 #QU 0.899 #SUP 0.90 2015 1.323 27.431 3.991 3 U 4.298000E+07 0.000000E+00 a 0 31 30 22 #QU 0.997 #SUP 1.00 2024 0.780 17.704 9.212 4 U 6.364000E+06 0.000000E+00 a 0 0 0 0 2025 0.782 17.654 -0.130 4 U 1.200000E+07 0.000000E+00 a 0 0 0 0 2030 3.547 63.451 8.034 3 U 3.413000E+07 0.000000E+00 a 0 45 44 52 #QU 0.802 #SUP 0.80 2052 3.744 63.479 -0.889 4 U 5.582000E+06 0.000000E+00 a 0 0 0 0 2053 3.746 63.485 -1.163 4 U 7.116000E+06 0.000000E+00 a 0 0 0 0 2059 4.440 54.976 7.700 3 U 2.416000E+08 0.000000E+00 a 0 54 53 64 #QU 0.866 #SUP 0.87 2061 4.444 55.010 6.516 4 U 1.448000E+07 0.000000E+00 a 0 0 0 0 2062 4.445 55.067 6.275 4 U 3.423000E+07 0.000000E+00 a 0 0 0 0 2063 4.444 54.968 3.727 3 U 1.958000E+07 0.000000E+00 a 0 54 53 46 #QU 0.812 #SUP 0.81 2074 2.456 40.689 5.638 4 U 1.543000E+06 0.000000E+00 a 0 0 0 0 2076 2.457 40.748 6.797 3 U 4.210000E+07 0.000000E+00 a 0 57 55 71 #QU 0.400 #SUP 0.40 2083 4.412 57.732 1.561 4 U 2.645000E+07 0.000000E+00 a 0 0 0 0 2085 4.408 57.728 0.785 3 U 9.008000E+07 0.000000E+00 a 0 66 65 388 #QU 0.935 #SUP 0.93 2092 4.414 57.720 9.517 4 U 2.959000E+07 0.000000E+00 a 0 0 0 0 2096 2.519 39.019 6.387 4 U 2.904000E+06 0.000000E+00 a 0 0 0 0 2100 2.599 38.735 4.412 3 U 2.147000E+08 0.000000E+00 a 0 68 67 66 #QU 0.999 #SUP 1.00 2101 2.598 38.714 5.857 4 U 7.021000E+05 0.000000E+00 a 0 0 0 0 2102 2.600 38.730 6.835 3 U 2.243000E+08 0.000000E+00 a 0 68 67 71 #QU 0.997 #SUP 1.00 2103 2.598 38.778 6.661 3 U 4.859000E+07 0.000000E+00 a 0 68 67 72 #QU 1.000 #SUP 1.00 2105 2.598 38.694 11.199 4 U 2.737000E+06 0.000000E+00 a 0 0 0 0 2106 2.600 38.768 0.779 3 U 7.120000E+07 0.000000E+00 a 0 68 67 25 #VC 0.35052 #QU 0.253 #SUP 0.98 68 67 388 #VC 0.64948 #QU 0.968 #SUP 0.98 2107 2.599 38.700 -0.923 4 U 6.229000E+06 0.000000E+00 a 0 0 0 0 2108 3.848 45.224 4.311 3 U 3.085000E+08 0.000000E+00 a 0 91 89 90 #QU 0.913 #SUP 0.91 2111 3.843 45.190 0.771 3 U 3.600000E+07 0.000000E+00 a 0 91 89 388 #QU 0.920 #SUP 0.92 2119 4.291 45.252 4.978 4 U 5.383000E+06 0.000000E+00 a 0 0 0 0 2120 4.295 45.209 3.837 3 U 4.885000E+08 0.000000E+00 a 0 90 89 91 #QU 0.997 #SUP 1.00 2126 5.192 52.717 1.742 3 U 4.870000E+07 0.000000E+00 a 0 97 96 112 #VC 0.80945 #QU 0.991 #SUP 0.99 97 96 412 #VC 0.19055 #QU 0.205 #SUP 0.99 2127 5.191 52.737 2.062 4 U 1.582000E+08 0.000000E+00 a 0 0 0 0 2128 5.191 52.742 2.609 3 U 3.260000E+08 0.000000E+00 a 0 97 96 100 #QU 0.991 #SUP 0.99 2129 5.193 52.762 2.833 3 U 5.094000E+08 0.000000E+00 a 0 97 96 99 #QU 0.939 #SUP 0.94 2130 5.193 52.742 3.666 3 U 6.296000E+08 0.000000E+00 a 0 97 96 118 #QU 0.976 #SUP 0.98 2131 5.192 52.744 4.047 3 U 8.755000E+08 0.000000E+00 a 0 97 96 119 #QU 0.966 #SUP 0.97 2133 5.191 52.700 4.503 4 U 7.636000E+07 0.000000E+00 a 0 0 0 0 2139 5.191 52.744 8.539 3 U 2.176000E+08 0.000000E+00 a 0 97 96 95 #QU 0.991 #SUP 0.99 2140 5.191 52.709 9.576 4 U 2.568000E+07 0.000000E+00 a 0 0 0 0 2144 2.844 41.223 2.614 3 U 1.184000E+09 0.000000E+00 a 0 99 98 100 #QU 0.989 #SUP 0.99 2145 2.843 41.505 1.839 4 U 3.576000E+07 0.000000E+00 a 0 0 0 0 2146 2.841 41.544 -1.197 4 U 6.300000E+06 0.000000E+00 a 0 0 0 0 2157 4.416 63.019 3.715 4 U 6.783000E+07 0.000000E+00 a 0 0 0 0 2158 4.417 63.017 4.863 4 U 1.998000E+08 0.000000E+00 a 0 0 0 0 2159 4.416 62.989 5.151 4 U 3.953000E+07 0.000000E+00 a 0 0 0 0 2160 4.408 62.981 9.560 3 U 4.408000E+07 0.000000E+00 a 0 109 108 355 #QU 0.593 #SUP 0.59 2165 1.755 31.976 4.091 4 U 3.821000E+07 0.000000E+00 a 0 0 0 0 2167 1.750 31.971 2.285 3 U 7.535000E+08 0.000000E+00 a 0 112 110 111 #QU 1.000 #SUP 1.00 2168 2.287 31.967 1.746 3 U 8.172000E+08 0.000000E+00 a 0 111 110 112 #QU 0.998 #SUP 1.00 2186 3.673 50.455 4.043 3 U 8.162000E+08 0.000000E+00 a 0 118 107 119 #QU 1.000 #SUP 1.00 2189 4.046 50.456 3.674 3 U 7.996000E+08 0.000000E+00 a 0 119 107 118 #QU 1.000 #SUP 1.00 2195 4.047 50.452 6.865 4 U 1.900000E+07 0.000000E+00 a 0 0 0 0 2208 2.111 27.970 7.601 4 U 9.705000E+06 0.000000E+00 a 0 0 0 0 2213 3.806 54.722 2.987 3 U 8.400000E+07 0.000000E+00 a 0 125 124 359 #QU 0.691 #SUP 0.69 2214 3.804 54.728 3.269 3 U 2.293000E+08 0.000000E+00 a 0 125 124 127 #QU 0.969 #SUP 0.97 2215 3.805 54.728 4.109 3 U 2.852000E+07 0.000000E+00 a 0 125 124 138 #QU 0.930 #SUP 0.93 2216 3.804 54.690 4.419 3 U 2.837000E+07 0.000000E+00 a 0 125 124 109 #QU 0.977 #SUP 0.98 2217 3.806 54.701 2.509 4 U 2.176000E+06 0.000000E+00 a 0 0 0 0 2223 2.684 39.243 7.948 3 U 9.216000E+07 0.000000E+00 a 0 128 126 123 #QU 0.562 #SUP 0.56 2229 3.255 39.223 3.805 3 U 1.150000E+08 0.000000E+00 a 0 127 126 125 #QU 0.998 #SUP 1.00 2232 3.256 39.220 2.681 3 U 3.616000E+08 0.000000E+00 a 0 127 126 128 #VC 0.65654 #QU 0.998 #SUP 1.00 127 126 360 #VC 0.34346 #QU 0.337 #SUP 1.00 2236 2.506 42.729 4.858 3 U 9.175000E+07 0.000000E+00 a 0 337 335 334 #QU 0.939 #SUP 0.94 2238 1.542 30.388 6.960 3 U 1.131000E+07 0.000000E+00 a 0 743 741 649 #QU 0.887 #SUP 0.89 2239 2.502 42.742 2.809 3 U 4.166000E+08 0.000000E+00 a 0 337 335 336 #QU 0.996 #SUP 1.00 2240 3.084 40.266 5.166 3 U 3.370000E+08 0.000000E+00 a 0 646 645 644 #QU 0.969 #SUP 0.97 2241 6.906 130.705 2.332 4 U 1.296000E+06 0.000000E+00 a 0 0 0 0 2242 3.052 40.266 5.166 3 U 2.733000E+08 0.000000E+00 a 0 647 645 644 #QU 0.976 #SUP 0.98 2243 3.084 40.266 6.933 3 U 3.064000E+08 0.000000E+00 a 0 646 645 649 #QU 0.996 #SUP 1.00 2244 3.082 40.266 8.550 3 U 2.058000E+08 0.000000E+00 a 0 646 645 666 #QU 0.929 #SUP 0.93 2245 3.084 40.266 9.117 3 U 3.942000E+07 0.000000E+00 a 0 646 645 642 #QU 0.999 #SUP 1.00 2248 2.492 44.475 8.698 3 U 1.090000E+08 0.000000E+00 a 0 529 527 524 #QU 0.306 #SUP 0.31 2249 2.492 44.475 9.401 3 U 6.241000E+07 0.000000E+00 a 0 314 312 535 #VC 0.48787 #QU 0.288 #SUP 0.65 529 527 535 #VC 0.51213 #QU 0.504 #SUP 0.65 2250 2.492 44.475 7.111 4 U 1.252000E+08 0.000000E+00 a 0 0 0 0 #QU 0.004 2251 1.507 25.023 8.535 3 U 1.128000E+08 0.000000E+00 a 0 410 407 400 #QU 0.991 #SUP 0.99 2252 3.537 50.215 7.142 3 U 7.656000E+07 0.000000E+00 a 0 509 498 371 #QU 0.733 #SUP 0.73 2253 3.534 50.208 6.883 3 U 2.461000E+07 0.000000E+00 a 0 509 498 362 #QU 0.542 #SUP 0.54 2254 3.534 50.211 6.658 3 U 2.503000E+07 0.000000E+00 a 0 509 498 479 #QU 0.694 #SUP 0.69 2255 3.535 50.221 4.749 4 U 3.501000E+08 0.000000E+00 a 0 0 0 0 2256 3.535 50.218 2.261 3 U 4.193000E+07 0.000000E+00 a 0 509 498 489 #QU 0.963 #SUP 0.96 2257 3.536 50.206 2.008 3 U 7.569000E+07 0.000000E+00 a 0 509 498 483 #QU 0.981 #SUP 0.98 2258 3.535 50.221 1.324 3 U 2.797000E+08 0.000000E+00 a 0 509 498 506 #QU 0.994 #SUP 0.99 2259 3.534 50.217 0.801 3 U 3.926000E+07 0.000000E+00 a 0 509 498 178 #QU 0.453 #SUP 0.45 2260 3.533 50.221 1.113 4 U 1.341000E+07 0.000000E+00 a 0 0 0 0 2261 2.490 44.012 8.657 3 U 9.503000E+07 0.000000E+00 a 0 529 527 524 #QU 0.950 #SUP 0.95 2262 2.489 44.012 9.418 3 U 4.847000E+07 0.000000E+00 a 0 529 527 535 #QU 0.988 #SUP 0.99 2264 1.787 29.743 8.672 3 U 2.024000E+07 0.000000E+00 a 0 726 725 738 #QU 0.892 #SUP 0.89 2266 2.516 41.197 8.414 3 U 1.535000E+08 0.000000E+00 a 0 780 779 776 #QU 0.863 #SUP 0.86 2267 2.515 41.207 8.199 3 U 3.711000E+07 0.000000E+00 a 0 780 779 788 #QU 0.971 #SUP 0.97 2271 2.015 27.974 4.409 3 U 5.298000E+07 0.000000E+00 a 0 116 114 109 #QU 0.991 #SUP 0.99 2272 2.254 32.955 3.551 3 U 3.594000E+07 0.000000E+00 a 0 489 486 509 #QU 0.828 #SUP 0.83 2273 2.517 41.190 4.592 3 U 2.039000E+08 0.000000E+00 a 0 780 779 778 #QU 0.949 #SUP 0.95 2274 1.371 25.993 3.590 4 U 2.520000E+08 0.000000E+00 a 0 0 0 0 2275 1.373 26.022 1.803 4 U 1.685000E+08 0.000000E+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . . 13.887 ppm . . . 4.699 . . 30928 3 2 . . C 13 C-aliphatic . . 64.029 ppm . . . 37 . . 30928 3 3 . . H 1 H . . 13.992 ppm . . . 4.699 . . 30928 3 stop_ save_