data_30623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30623 _Entry.Title ; Solution structure of the C-terminal zinc finger of the C. elegans protein MEX-5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-01 _Entry.Accession_date 2019-07-01 _Entry.Last_release_date 2020-01-30 _Entry.Original_release_date 2020-01-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30623 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 F. Massi F. . . . 30623 2 D. Tavella D. . . . 30623 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'C. elegans' . 30623 'CCCH zinc finger' . 30623 MEX-5 . 30623 'RNA BINDING PROTEIN' . 30623 'zinc finger protein' . 30623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30623 spectral_peak_list 3 30623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 30623 '15N chemical shifts' 32 30623 '1H chemical shifts' 222 30623 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 . . 2020-04-27 . original BMRB . 30623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PMG . 30623 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30623 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32294479 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Disorder-to-Order Transition Mediates RNA Binding of the Caenorhabditis elegans Protein MEX-5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 118 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 2001 _Citation.Page_last 2014 _Citation.Year 2020 _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 Davide Tavella D. . . . 30623 1 2 Asli Ertekin A. . . . 30623 1 3 Hila Schaal H. . . . 30623 1 4 Sean Ryder S. P. . . 30623 1 5 Francesca Massi F. . . . 30623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30623 _Assembly.ID 1 _Assembly.Name 'Zinc finger protein mex-5' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A X yes . . . . . . 30623 1 2 entity_2 2 $entity_ZN B X no . . . . . . 30623 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 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30623 1 2 coordination single . 1 . 1 CYS 20 20 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30623 1 3 coordination single . 1 . 1 CYS 26 26 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30623 1 4 coordination single . 1 . 1 HIS 30 30 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30623 _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 X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NNKYKTKLCKNFARGGTGFC PYGLRCEFVHPTDKE ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4031.641 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 312 ASN . 30623 1 2 313 ASN . 30623 1 3 314 LYS . 30623 1 4 315 TYR . 30623 1 5 316 LYS . 30623 1 6 317 THR . 30623 1 7 318 LYS . 30623 1 8 319 LEU . 30623 1 9 320 CYS . 30623 1 10 321 LYS . 30623 1 11 322 ASN . 30623 1 12 323 PHE . 30623 1 13 324 ALA . 30623 1 14 325 ARG . 30623 1 15 326 GLY . 30623 1 16 327 GLY . 30623 1 17 328 THR . 30623 1 18 329 GLY . 30623 1 19 330 PHE . 30623 1 20 331 CYS . 30623 1 21 332 PRO . 30623 1 22 333 TYR . 30623 1 23 334 GLY . 30623 1 24 335 LEU . 30623 1 25 336 ARG . 30623 1 26 337 CYS . 30623 1 27 338 GLU . 30623 1 28 339 PHE . 30623 1 29 340 VAL . 30623 1 30 341 HIS . 30623 1 31 342 PRO . 30623 1 32 343 THR . 30623 1 33 344 ASP . 30623 1 34 345 LYS . 30623 1 35 346 GLU . 30623 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 . ASN 1 1 30623 1 . ASN 2 2 30623 1 . LYS 3 3 30623 1 . TYR 4 4 30623 1 . LYS 5 5 30623 1 . THR 6 6 30623 1 . LYS 7 7 30623 1 . LEU 8 8 30623 1 . CYS 9 9 30623 1 . LYS 10 10 30623 1 . ASN 11 11 30623 1 . PHE 12 12 30623 1 . ALA 13 13 30623 1 . ARG 14 14 30623 1 . GLY 15 15 30623 1 . GLY 16 16 30623 1 . THR 17 17 30623 1 . GLY 18 18 30623 1 . PHE 19 19 30623 1 . CYS 20 20 30623 1 . PRO 21 21 30623 1 . TYR 22 22 30623 1 . GLY 23 23 30623 1 . LEU 24 24 30623 1 . ARG 25 25 30623 1 . CYS 26 26 30623 1 . GLU 27 27 30623 1 . PHE 28 28 30623 1 . VAL 29 29 30623 1 . HIS 30 30 30623 1 . PRO 31 31 30623 1 . THR 32 32 30623 1 . ASP 33 33 30623 1 . LYS 34 34 30623 1 . GLU 35 35 30623 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30623 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 30623 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30623 2 ZN 'Three letter code' 30623 2 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 1 ZN $chem_comp_ZN 30623 2 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 30623 _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 . 6239 organism . 'Caenorhabditis elegans' 'C. elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . 'mex-5, W02A2.7' . 30623 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 30623 _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 . . . . . . . . . . 30623 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30623 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30623 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30623 ZN [Zn++] SMILES CACTVS 3.341 30623 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30623 ZN [Zn+2] SMILES ACDLabs 10.04 30623 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30623 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30623 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30623 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30623 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30623 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30623 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 nM [U-13C; U-15N] MEX-5, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MEX-5 '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . nM . . . . 30623 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 30623 _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' 100 . mM 30623 1 pH 6.2 . pH 30623 1 pressure 1 . atm 30623 1 temperature 294 . K 30623 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30623 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30623 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30623 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30623 _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' . . 30623 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30623 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30623 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30623 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30623 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30623 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30623 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30623 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 30623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30623 _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 Varian INOVA . 600 . . . 30623 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 30623 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 1 13 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30623 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 30623 _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 H 1 water protons . . . . ppm 4.811 na direct 1 . . . . . 30623 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 30623 _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' . . . 30623 1 2 '2D 1H-13C HSQC' . . . 30623 1 3 '2D 1H-13C HSQC aromatic' . . . 30623 1 4 '3D HNCO' . . . 30623 1 5 '3D HN(CO)CA' . . . 30623 1 6 '3D HNCA' . . . 30623 1 7 '3D CBCA(CO)NH' . . . 30623 1 8 '3D HNCACB' . . . 30623 1 9 '3D 1H-15N NOESY' . . . 30623 1 10 '3D 1H-13C NOESY aromatic' . . . 30623 1 11 '3D 1H-13C NOESY' . . . 30623 1 12 '3D HCCH-TOCSY' . . . 30623 1 13 '3D HCCH-COSY' . . . 30623 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 3 3 LYS H H 1 8.267 0.00 . . . . . . X 314 LYS H . 30623 1 2 . 1 . 1 3 3 LYS HA H 1 4.159 0.00 . . . . . . X 314 LYS HA . 30623 1 3 . 1 . 1 3 3 LYS HB2 H 1 1.622 0.00 . . . . . . X 314 LYS HB2 . 30623 1 4 . 1 . 1 3 3 LYS HB3 H 1 1.622 0.00 . . . . . . X 314 LYS HB3 . 30623 1 5 . 1 . 1 3 3 LYS HG2 H 1 1.209 0.00 . . . . . . X 314 LYS HG2 . 30623 1 6 . 1 . 1 3 3 LYS HG3 H 1 1.177 0.00 . . . . . . X 314 LYS HG3 . 30623 1 7 . 1 . 1 3 3 LYS HD2 H 1 1.567 0.00 . . . . . . X 314 LYS HD2 . 30623 1 8 . 1 . 1 3 3 LYS HD3 H 1 1.567 0.00 . . . . . . X 314 LYS HD3 . 30623 1 9 . 1 . 1 3 3 LYS HE2 H 1 2.915 0.00 . . . . . . X 314 LYS HE2 . 30623 1 10 . 1 . 1 3 3 LYS HE3 H 1 2.915 0.00 . . . . . . X 314 LYS HE3 . 30623 1 11 . 1 . 1 3 3 LYS CA C 13 56.725 0.00 . . . . . . X 314 LYS CA . 30623 1 12 . 1 . 1 3 3 LYS CB C 13 32.706 0.00 . . . . . . X 314 LYS CB . 30623 1 13 . 1 . 1 3 3 LYS CG C 13 24.665 0.01 . . . . . . X 314 LYS CG . 30623 1 14 . 1 . 1 3 3 LYS CD C 13 29.093 0.00 . . . . . . X 314 LYS CD . 30623 1 15 . 1 . 1 3 3 LYS CE C 13 42.152 0.00 . . . . . . X 314 LYS CE . 30623 1 16 . 1 . 1 3 3 LYS N N 15 121.471 0.00 . . . . . . X 314 LYS N . 30623 1 17 . 1 . 1 4 4 TYR H H 1 8.082 0.00 . . . . . . X 315 TYR H . 30623 1 18 . 1 . 1 4 4 TYR HA H 1 4.514 0.00 . . . . . . X 315 TYR HA . 30623 1 19 . 1 . 1 4 4 TYR HB2 H 1 3.025 0.00 . . . . . . X 315 TYR HB2 . 30623 1 20 . 1 . 1 4 4 TYR HB3 H 1 2.880 0.00 . . . . . . X 315 TYR HB3 . 30623 1 21 . 1 . 1 4 4 TYR HD1 H 1 7.063 0.00 . . . . . . X 315 TYR HD1 . 30623 1 22 . 1 . 1 4 4 TYR HD2 H 1 7.063 0.00 . . . . . . X 315 TYR HD2 . 30623 1 23 . 1 . 1 4 4 TYR HE1 H 1 6.783 0.01 . . . . . . X 315 TYR HE1 . 30623 1 24 . 1 . 1 4 4 TYR HE2 H 1 6.783 0.01 . . . . . . X 315 TYR HE2 . 30623 1 25 . 1 . 1 4 4 TYR CA C 13 57.699 0.00 . . . . . . X 315 TYR CA . 30623 1 26 . 1 . 1 4 4 TYR CB C 13 38.617 0.02 . . . . . . X 315 TYR CB . 30623 1 27 . 1 . 1 4 4 TYR CD1 C 13 133.171 0.00 . . . . . . X 315 TYR CD1 . 30623 1 28 . 1 . 1 4 4 TYR CD2 C 13 133.171 0.00 . . . . . . X 315 TYR CD2 . 30623 1 29 . 1 . 1 4 4 TYR CE1 C 13 118.253 0.00 . . . . . . X 315 TYR CE1 . 30623 1 30 . 1 . 1 4 4 TYR CE2 C 13 118.253 0.00 . . . . . . X 315 TYR CE2 . 30623 1 31 . 1 . 1 4 4 TYR N N 15 120.875 0.00 . . . . . . X 315 TYR N . 30623 1 32 . 1 . 1 5 5 LYS H H 1 8.160 0.00 . . . . . . X 316 LYS H . 30623 1 33 . 1 . 1 5 5 LYS HA H 1 4.102 0.00 . . . . . . X 316 LYS HA . 30623 1 34 . 1 . 1 5 5 LYS HB2 H 1 1.665 0.00 . . . . . . X 316 LYS HB2 . 30623 1 35 . 1 . 1 5 5 LYS HB3 H 1 1.663 0.00 . . . . . . X 316 LYS HB3 . 30623 1 36 . 1 . 1 5 5 LYS HG2 H 1 1.137 0.00 . . . . . . X 316 LYS HG2 . 30623 1 37 . 1 . 1 5 5 LYS HG3 H 1 1.136 0.00 . . . . . . X 316 LYS HG3 . 30623 1 38 . 1 . 1 5 5 LYS HD2 H 1 1.415 0.00 . . . . . . X 316 LYS HD2 . 30623 1 39 . 1 . 1 5 5 LYS HD3 H 1 1.415 0.00 . . . . . . X 316 LYS HD3 . 30623 1 40 . 1 . 1 5 5 LYS HE2 H 1 2.860 0.00 . . . . . . X 316 LYS HE2 . 30623 1 41 . 1 . 1 5 5 LYS HE3 H 1 2.860 0.00 . . . . . . X 316 LYS HE3 . 30623 1 42 . 1 . 1 5 5 LYS CA C 13 56.674 0.00 . . . . . . X 316 LYS CA . 30623 1 43 . 1 . 1 5 5 LYS CB C 13 32.507 0.00 . . . . . . X 316 LYS CB . 30623 1 44 . 1 . 1 5 5 LYS CG C 13 24.746 0.01 . . . . . . X 316 LYS CG . 30623 1 45 . 1 . 1 5 5 LYS CD C 13 29.232 0.00 . . . . . . X 316 LYS CD . 30623 1 46 . 1 . 1 5 5 LYS CE C 13 42.276 0.00 . . . . . . X 316 LYS CE . 30623 1 47 . 1 . 1 5 5 LYS N N 15 122.176 0.00 . . . . . . X 316 LYS N . 30623 1 48 . 1 . 1 6 6 THR H H 1 8.313 0.00 . . . . . . X 317 THR H . 30623 1 49 . 1 . 1 6 6 THR HA H 1 4.386 0.00 . . . . . . X 317 THR HA . 30623 1 50 . 1 . 1 6 6 THR HB H 1 4.231 0.00 . . . . . . X 317 THR HB . 30623 1 51 . 1 . 1 6 6 THR HG21 H 1 1.160 0.00 . . . . . . X 317 THR HG21 . 30623 1 52 . 1 . 1 6 6 THR HG22 H 1 1.160 0.00 . . . . . . X 317 THR HG22 . 30623 1 53 . 1 . 1 6 6 THR HG23 H 1 1.160 0.00 . . . . . . X 317 THR HG23 . 30623 1 54 . 1 . 1 6 6 THR CA C 13 61.888 0.00 . . . . . . X 317 THR CA . 30623 1 55 . 1 . 1 6 6 THR CB C 13 70.397 0.00 . . . . . . X 317 THR CB . 30623 1 56 . 1 . 1 6 6 THR CG2 C 13 21.852 0.00 . . . . . . X 317 THR CG2 . 30623 1 57 . 1 . 1 6 6 THR N N 15 111.565 0.00 . . . . . . X 317 THR N . 30623 1 58 . 1 . 1 7 7 LYS H H 1 8.177 0.00 . . . . . . X 318 LYS H . 30623 1 59 . 1 . 1 7 7 LYS HA H 1 4.543 0.00 . . . . . . X 318 LYS HA . 30623 1 60 . 1 . 1 7 7 LYS HB2 H 1 1.955 0.00 . . . . . . X 318 LYS HB2 . 30623 1 61 . 1 . 1 7 7 LYS HB3 H 1 1.880 0.00 . . . . . . X 318 LYS HB3 . 30623 1 62 . 1 . 1 7 7 LYS HG2 H 1 1.516 0.00 . . . . . . X 318 LYS HG2 . 30623 1 63 . 1 . 1 7 7 LYS HG3 H 1 1.472 0.00 . . . . . . X 318 LYS HG3 . 30623 1 64 . 1 . 1 7 7 LYS HD2 H 1 1.689 0.00 . . . . . . X 318 LYS HD2 . 30623 1 65 . 1 . 1 7 7 LYS HD3 H 1 1.686 0.00 . . . . . . X 318 LYS HD3 . 30623 1 66 . 1 . 1 7 7 LYS HE2 H 1 2.955 0.00 . . . . . . X 318 LYS HE2 . 30623 1 67 . 1 . 1 7 7 LYS HE3 H 1 2.955 0.00 . . . . . . X 318 LYS HE3 . 30623 1 68 . 1 . 1 7 7 LYS CA C 13 55.512 0.00 . . . . . . X 318 LYS CA . 30623 1 69 . 1 . 1 7 7 LYS CB C 13 34.508 0.00 . . . . . . X 318 LYS CB . 30623 1 70 . 1 . 1 7 7 LYS CG C 13 24.869 0.01 . . . . . . X 318 LYS CG . 30623 1 71 . 1 . 1 7 7 LYS CD C 13 29.312 0.01 . . . . . . X 318 LYS CD . 30623 1 72 . 1 . 1 7 7 LYS CE C 13 42.236 0.01 . . . . . . X 318 LYS CE . 30623 1 73 . 1 . 1 7 7 LYS N N 15 123.524 0.00 . . . . . . X 318 LYS N . 30623 1 74 . 1 . 1 8 8 LEU H H 1 8.373 0.00 . . . . . . X 319 LEU H . 30623 1 75 . 1 . 1 8 8 LEU HA H 1 4.204 0.00 . . . . . . X 319 LEU HA . 30623 1 76 . 1 . 1 8 8 LEU HB2 H 1 1.600 0.00 . . . . . . X 319 LEU HB2 . 30623 1 77 . 1 . 1 8 8 LEU HB3 H 1 1.505 0.00 . . . . . . X 319 LEU HB3 . 30623 1 78 . 1 . 1 8 8 LEU HG H 1 1.754 0.00 . . . . . . X 319 LEU HG . 30623 1 79 . 1 . 1 8 8 LEU HD11 H 1 0.806 0.00 . . . . . . X 319 LEU HD11 . 30623 1 80 . 1 . 1 8 8 LEU HD12 H 1 0.806 0.00 . . . . . . X 319 LEU HD12 . 30623 1 81 . 1 . 1 8 8 LEU HD13 H 1 0.806 0.00 . . . . . . X 319 LEU HD13 . 30623 1 82 . 1 . 1 8 8 LEU HD21 H 1 0.867 0.00 . . . . . . X 319 LEU HD21 . 30623 1 83 . 1 . 1 8 8 LEU HD22 H 1 0.867 0.00 . . . . . . X 319 LEU HD22 . 30623 1 84 . 1 . 1 8 8 LEU HD23 H 1 0.867 0.00 . . . . . . X 319 LEU HD23 . 30623 1 85 . 1 . 1 8 8 LEU CA C 13 55.603 0.00 . . . . . . X 319 LEU CA . 30623 1 86 . 1 . 1 8 8 LEU CB C 13 42.790 0.01 . . . . . . X 319 LEU CB . 30623 1 87 . 1 . 1 8 8 LEU CG C 13 26.316 0.00 . . . . . . X 319 LEU CG . 30623 1 88 . 1 . 1 8 8 LEU CD1 C 13 25.115 0.00 . . . . . . X 319 LEU CD1 . 30623 1 89 . 1 . 1 8 8 LEU CD2 C 13 23.517 0.00 . . . . . . X 319 LEU CD2 . 30623 1 90 . 1 . 1 8 8 LEU N N 15 124.784 0.00 . . . . . . X 319 LEU N . 30623 1 91 . 1 . 1 9 9 CYS H H 1 9.014 0.00 . . . . . . X 320 CYS H . 30623 1 92 . 1 . 1 9 9 CYS HA H 1 3.726 0.00 . . . . . . X 320 CYS HA . 30623 1 93 . 1 . 1 9 9 CYS HB2 H 1 3.315 0.00 . . . . . . X 320 CYS HB2 . 30623 1 94 . 1 . 1 9 9 CYS HB3 H 1 3.176 0.00 . . . . . . X 320 CYS HB3 . 30623 1 95 . 1 . 1 9 9 CYS CA C 13 61.427 0.00 . . . . . . X 320 CYS CA . 30623 1 96 . 1 . 1 9 9 CYS CB C 13 31.827 0.00 . . . . . . X 320 CYS CB . 30623 1 97 . 1 . 1 9 9 CYS N N 15 128.412 0.00 . . . . . . X 320 CYS N . 30623 1 98 . 1 . 1 10 10 LYS H H 1 8.560 0.00 . . . . . . X 321 LYS H . 30623 1 99 . 1 . 1 10 10 LYS HA H 1 4.046 0.00 . . . . . . X 321 LYS HA . 30623 1 100 . 1 . 1 10 10 LYS HB2 H 1 1.828 0.00 . . . . . . X 321 LYS HB2 . 30623 1 101 . 1 . 1 10 10 LYS HB3 H 1 1.777 0.00 . . . . . . X 321 LYS HB3 . 30623 1 102 . 1 . 1 10 10 LYS HG2 H 1 1.449 0.00 . . . . . . X 321 LYS HG2 . 30623 1 103 . 1 . 1 10 10 LYS HG3 H 1 1.302 0.00 . . . . . . X 321 LYS HG3 . 30623 1 104 . 1 . 1 10 10 LYS HD2 H 1 1.612 0.00 . . . . . . X 321 LYS HD2 . 30623 1 105 . 1 . 1 10 10 LYS HD3 H 1 1.614 0.00 . . . . . . X 321 LYS HD3 . 30623 1 106 . 1 . 1 10 10 LYS HE2 H 1 2.985 0.00 . . . . . . X 321 LYS HE2 . 30623 1 107 . 1 . 1 10 10 LYS HE3 H 1 2.986 0.00 . . . . . . X 321 LYS HE3 . 30623 1 108 . 1 . 1 10 10 LYS CA C 13 58.960 0.00 . . . . . . X 321 LYS CA . 30623 1 109 . 1 . 1 10 10 LYS CB C 13 31.815 0.00 . . . . . . X 321 LYS CB . 30623 1 110 . 1 . 1 10 10 LYS CG C 13 24.100 0.02 . . . . . . X 321 LYS CG . 30623 1 111 . 1 . 1 10 10 LYS CD C 13 29.200 0.01 . . . . . . X 321 LYS CD . 30623 1 112 . 1 . 1 10 10 LYS CE C 13 42.065 0.00 . . . . . . X 321 LYS CE . 30623 1 113 . 1 . 1 10 10 LYS N N 15 130.418 0.00 . . . . . . X 321 LYS N . 30623 1 114 . 1 . 1 11 11 ASN H H 1 8.361 0.00 . . . . . . X 322 ASN H . 30623 1 115 . 1 . 1 11 11 ASN HA H 1 4.634 0.00 . . . . . . X 322 ASN HA . 30623 1 116 . 1 . 1 11 11 ASN HB2 H 1 2.651 0.00 . . . . . . X 322 ASN HB2 . 30623 1 117 . 1 . 1 11 11 ASN HB3 H 1 2.539 0.00 . . . . . . X 322 ASN HB3 . 30623 1 118 . 1 . 1 11 11 ASN HD21 H 1 7.650 0.00 . . . . . . X 322 ASN HD21 . 30623 1 119 . 1 . 1 11 11 ASN HD22 H 1 7.450 0.00 . . . . . . X 322 ASN HD22 . 30623 1 120 . 1 . 1 11 11 ASN CA C 13 56.076 0.00 . . . . . . X 322 ASN CA . 30623 1 121 . 1 . 1 11 11 ASN CB C 13 38.320 0.02 . . . . . . X 322 ASN CB . 30623 1 122 . 1 . 1 11 11 ASN N N 15 118.326 0.00 . . . . . . X 322 ASN N . 30623 1 123 . 1 . 1 11 11 ASN ND2 N 15 118.656 0.00 . . . . . . X 322 ASN ND2 . 30623 1 124 . 1 . 1 12 12 PHE H H 1 8.073 0.00 . . . . . . X 323 PHE H . 30623 1 125 . 1 . 1 12 12 PHE HA H 1 4.506 0.00 . . . . . . X 323 PHE HA . 30623 1 126 . 1 . 1 12 12 PHE HB2 H 1 3.375 0.00 . . . . . . X 323 PHE HB2 . 30623 1 127 . 1 . 1 12 12 PHE HB3 H 1 2.637 0.00 . . . . . . X 323 PHE HB3 . 30623 1 128 . 1 . 1 12 12 PHE HD1 H 1 7.080 0.01 . . . . . . X 323 PHE HD1 . 30623 1 129 . 1 . 1 12 12 PHE HD2 H 1 7.080 0.01 . . . . . . X 323 PHE HD2 . 30623 1 130 . 1 . 1 12 12 PHE HE1 H 1 6.712 0.01 . . . . . . X 323 PHE HE1 . 30623 1 131 . 1 . 1 12 12 PHE HE2 H 1 6.712 0.01 . . . . . . X 323 PHE HE2 . 30623 1 132 . 1 . 1 12 12 PHE HZ H 1 6.987 0.00 . . . . . . X 323 PHE HZ . 30623 1 133 . 1 . 1 12 12 PHE CA C 13 58.091 0.00 . . . . . . X 323 PHE CA . 30623 1 134 . 1 . 1 12 12 PHE CB C 13 40.141 0.02 . . . . . . X 323 PHE CB . 30623 1 135 . 1 . 1 12 12 PHE CD1 C 13 131.368 0.00 . . . . . . X 323 PHE CD1 . 30623 1 136 . 1 . 1 12 12 PHE CD2 C 13 131.368 0.00 . . . . . . X 323 PHE CD2 . 30623 1 137 . 1 . 1 12 12 PHE CE1 C 13 131.358 0.00 . . . . . . X 323 PHE CE1 . 30623 1 138 . 1 . 1 12 12 PHE CE2 C 13 131.358 0.00 . . . . . . X 323 PHE CE2 . 30623 1 139 . 1 . 1 12 12 PHE CZ C 13 129.457 0.00 . . . . . . X 323 PHE CZ . 30623 1 140 . 1 . 1 12 12 PHE N N 15 117.166 0.00 . . . . . . X 323 PHE N . 30623 1 141 . 1 . 1 13 13 ALA H H 1 7.237 0.00 . . . . . . X 324 ALA H . 30623 1 142 . 1 . 1 13 13 ALA HA H 1 4.377 0.00 . . . . . . X 324 ALA HA . 30623 1 143 . 1 . 1 13 13 ALA HB1 H 1 1.452 0.00 . . . . . . X 324 ALA HB1 . 30623 1 144 . 1 . 1 13 13 ALA HB2 H 1 1.452 0.00 . . . . . . X 324 ALA HB2 . 30623 1 145 . 1 . 1 13 13 ALA HB3 H 1 1.452 0.00 . . . . . . X 324 ALA HB3 . 30623 1 146 . 1 . 1 13 13 ALA CA C 13 51.606 0.00 . . . . . . X 324 ALA CA . 30623 1 147 . 1 . 1 13 13 ALA CB C 13 19.913 0.00 . . . . . . X 324 ALA CB . 30623 1 148 . 1 . 1 13 13 ALA N N 15 123.142 0.00 . . . . . . X 324 ALA N . 30623 1 149 . 1 . 1 14 14 ARG H H 1 8.419 0.00 . . . . . . X 325 ARG H . 30623 1 150 . 1 . 1 14 14 ARG HA H 1 4.102 0.00 . . . . . . X 325 ARG HA . 30623 1 151 . 1 . 1 14 14 ARG HB2 H 1 1.825 0.00 . . . . . . X 325 ARG HB2 . 30623 1 152 . 1 . 1 14 14 ARG HB3 H 1 1.781 0.00 . . . . . . X 325 ARG HB3 . 30623 1 153 . 1 . 1 14 14 ARG HG2 H 1 1.706 0.00 . . . . . . X 325 ARG HG2 . 30623 1 154 . 1 . 1 14 14 ARG HG3 H 1 1.599 0.00 . . . . . . X 325 ARG HG3 . 30623 1 155 . 1 . 1 14 14 ARG HD2 H 1 3.224 0.00 . . . . . . X 325 ARG HD2 . 30623 1 156 . 1 . 1 14 14 ARG HD3 H 1 3.224 0.00 . . . . . . X 325 ARG HD3 . 30623 1 157 . 1 . 1 14 14 ARG CA C 13 58.442 0.00 . . . . . . X 325 ARG CA . 30623 1 158 . 1 . 1 14 14 ARG CB C 13 29.587 0.01 . . . . . . X 325 ARG CB . 30623 1 159 . 1 . 1 14 14 ARG CG C 13 27.085 0.00 . . . . . . X 325 ARG CG . 30623 1 160 . 1 . 1 14 14 ARG CD C 13 43.324 0.00 . . . . . . X 325 ARG CD . 30623 1 161 . 1 . 1 14 14 ARG N N 15 121.289 0.00 . . . . . . X 325 ARG N . 30623 1 162 . 1 . 1 15 15 GLY H H 1 8.850 0.00 . . . . . . X 326 GLY H . 30623 1 163 . 1 . 1 15 15 GLY HA2 H 1 4.091 0.00 . . . . . . X 326 GLY HA2 . 30623 1 164 . 1 . 1 15 15 GLY HA3 H 1 3.775 0.00 . . . . . . X 326 GLY HA3 . 30623 1 165 . 1 . 1 15 15 GLY CA C 13 45.258 0.00 . . . . . . X 326 GLY CA . 30623 1 166 . 1 . 1 15 15 GLY N N 15 113.968 0.00 . . . . . . X 326 GLY N . 30623 1 167 . 1 . 1 16 16 GLY H H 1 8.380 0.00 . . . . . . X 327 GLY H . 30623 1 168 . 1 . 1 16 16 GLY HA2 H 1 4.157 0.00 . . . . . . X 327 GLY HA2 . 30623 1 169 . 1 . 1 16 16 GLY HA3 H 1 3.735 0.00 . . . . . . X 327 GLY HA3 . 30623 1 170 . 1 . 1 16 16 GLY CA C 13 44.504 0.01 . . . . . . X 327 GLY CA . 30623 1 171 . 1 . 1 16 16 GLY N N 15 108.717 0.00 . . . . . . X 327 GLY N . 30623 1 172 . 1 . 1 17 17 THR H H 1 8.462 0.00 . . . . . . X 328 THR H . 30623 1 173 . 1 . 1 17 17 THR HA H 1 4.179 0.00 . . . . . . X 328 THR HA . 30623 1 174 . 1 . 1 17 17 THR HB H 1 4.294 0.00 . . . . . . X 328 THR HB . 30623 1 175 . 1 . 1 17 17 THR HG21 H 1 1.307 0.00 . . . . . . X 328 THR HG21 . 30623 1 176 . 1 . 1 17 17 THR HG22 H 1 1.307 0.00 . . . . . . X 328 THR HG22 . 30623 1 177 . 1 . 1 17 17 THR HG23 H 1 1.307 0.00 . . . . . . X 328 THR HG23 . 30623 1 178 . 1 . 1 17 17 THR CA C 13 62.854 0.00 . . . . . . X 328 THR CA . 30623 1 179 . 1 . 1 17 17 THR CB C 13 70.135 0.00 . . . . . . X 328 THR CB . 30623 1 180 . 1 . 1 17 17 THR CG2 C 13 21.879 0.00 . . . . . . X 328 THR CG2 . 30623 1 181 . 1 . 1 17 17 THR N N 15 110.901 0.00 . . . . . . X 328 THR N . 30623 1 182 . 1 . 1 18 18 GLY H H 1 8.514 0.00 . . . . . . X 329 GLY H . 30623 1 183 . 1 . 1 18 18 GLY HA2 H 1 3.885 0.00 . . . . . . X 329 GLY HA2 . 30623 1 184 . 1 . 1 18 18 GLY HA3 H 1 3.103 0.00 . . . . . . X 329 GLY HA3 . 30623 1 185 . 1 . 1 18 18 GLY CA C 13 45.471 0.01 . . . . . . X 329 GLY CA . 30623 1 186 . 1 . 1 18 18 GLY N N 15 109.549 0.00 . . . . . . X 329 GLY N . 30623 1 187 . 1 . 1 19 19 PHE H H 1 7.326 0.00 . . . . . . X 330 PHE H . 30623 1 188 . 1 . 1 19 19 PHE HA H 1 4.388 0.00 . . . . . . X 330 PHE HA . 30623 1 189 . 1 . 1 19 19 PHE HB2 H 1 2.878 0.00 . . . . . . X 330 PHE HB2 . 30623 1 190 . 1 . 1 19 19 PHE HB3 H 1 2.641 0.00 . . . . . . X 330 PHE HB3 . 30623 1 191 . 1 . 1 19 19 PHE HD1 H 1 7.264 0.00 . . . . . . X 330 PHE HD1 . 30623 1 192 . 1 . 1 19 19 PHE HD2 H 1 7.264 0.00 . . . . . . X 330 PHE HD2 . 30623 1 193 . 1 . 1 19 19 PHE CA C 13 56.788 0.00 . . . . . . X 330 PHE CA . 30623 1 194 . 1 . 1 19 19 PHE CB C 13 41.149 0.01 . . . . . . X 330 PHE CB . 30623 1 195 . 1 . 1 19 19 PHE N N 15 117.872 0.00 . . . . . . X 330 PHE N . 30623 1 196 . 1 . 1 20 20 CYS H H 1 8.226 0.00 . . . . . . X 331 CYS H . 30623 1 197 . 1 . 1 20 20 CYS HB2 H 1 2.860 0.00 . . . . . . X 331 CYS HB2 . 30623 1 198 . 1 . 1 20 20 CYS HB3 H 1 2.459 0.00 . . . . . . X 331 CYS HB3 . 30623 1 199 . 1 . 1 20 20 CYS CB C 13 32.532 0.00 . . . . . . X 331 CYS CB . 30623 1 200 . 1 . 1 20 20 CYS N N 15 127.911 0.00 . . . . . . X 331 CYS N . 30623 1 201 . 1 . 1 21 21 PRO HA H 1 4.201 0.00 . . . . . . X 332 PRO HA . 30623 1 202 . 1 . 1 21 21 PRO HB2 H 1 2.251 0.00 . . . . . . X 332 PRO HB2 . 30623 1 203 . 1 . 1 21 21 PRO HB3 H 1 1.606 0.00 . . . . . . X 332 PRO HB3 . 30623 1 204 . 1 . 1 21 21 PRO HG2 H 1 1.867 0.00 . . . . . . X 332 PRO HG2 . 30623 1 205 . 1 . 1 21 21 PRO HG3 H 1 1.323 0.00 . . . . . . X 332 PRO HG3 . 30623 1 206 . 1 . 1 21 21 PRO HD2 H 1 3.923 0.00 . . . . . . X 332 PRO HD2 . 30623 1 207 . 1 . 1 21 21 PRO HD3 H 1 3.531 0.00 . . . . . . X 332 PRO HD3 . 30623 1 208 . 1 . 1 21 21 PRO CA C 13 63.771 0.00 . . . . . . X 332 PRO CA . 30623 1 209 . 1 . 1 21 21 PRO CB C 13 32.162 0.07 . . . . . . X 332 PRO CB . 30623 1 210 . 1 . 1 21 21 PRO CG C 13 26.287 0.00 . . . . . . X 332 PRO CG . 30623 1 211 . 1 . 1 21 21 PRO CD C 13 51.663 0.00 . . . . . . X 332 PRO CD . 30623 1 212 . 1 . 1 22 22 TYR H H 1 8.161 0.00 . . . . . . X 333 TYR H . 30623 1 213 . 1 . 1 22 22 TYR HA H 1 4.477 0.00 . . . . . . X 333 TYR HA . 30623 1 214 . 1 . 1 22 22 TYR HB2 H 1 2.943 0.00 . . . . . . X 333 TYR HB2 . 30623 1 215 . 1 . 1 22 22 TYR HB3 H 1 2.943 0.00 . . . . . . X 333 TYR HB3 . 30623 1 216 . 1 . 1 22 22 TYR HD1 H 1 7.288 0.00 . . . . . . X 333 TYR HD1 . 30623 1 217 . 1 . 1 22 22 TYR HD2 H 1 7.288 0.00 . . . . . . X 333 TYR HD2 . 30623 1 218 . 1 . 1 22 22 TYR HE1 H 1 6.923 0.00 . . . . . . X 333 TYR HE1 . 30623 1 219 . 1 . 1 22 22 TYR HE2 H 1 6.923 0.00 . . . . . . X 333 TYR HE2 . 30623 1 220 . 1 . 1 22 22 TYR CA C 13 59.010 0.00 . . . . . . X 333 TYR CA . 30623 1 221 . 1 . 1 22 22 TYR CB C 13 38.041 0.01 . . . . . . X 333 TYR CB . 30623 1 222 . 1 . 1 22 22 TYR CD1 C 13 133.216 0.00 . . . . . . X 333 TYR CD1 . 30623 1 223 . 1 . 1 22 22 TYR CD2 C 13 133.216 0.00 . . . . . . X 333 TYR CD2 . 30623 1 224 . 1 . 1 22 22 TYR CE1 C 13 118.480 0.00 . . . . . . X 333 TYR CE1 . 30623 1 225 . 1 . 1 22 22 TYR CE2 C 13 118.480 0.00 . . . . . . X 333 TYR CE2 . 30623 1 226 . 1 . 1 22 22 TYR N N 15 118.671 0.00 . . . . . . X 333 TYR N . 30623 1 227 . 1 . 1 23 23 GLY H H 1 7.652 0.00 . . . . . . X 334 GLY H . 30623 1 228 . 1 . 1 23 23 GLY HA2 H 1 4.017 0.00 . . . . . . X 334 GLY HA2 . 30623 1 229 . 1 . 1 23 23 GLY HA3 H 1 4.019 0.00 . . . . . . X 334 GLY HA3 . 30623 1 230 . 1 . 1 23 23 GLY CA C 13 47.385 0.00 . . . . . . X 334 GLY CA . 30623 1 231 . 1 . 1 23 23 GLY N N 15 108.206 0.00 . . . . . . X 334 GLY N . 30623 1 232 . 1 . 1 24 24 LEU H H 1 8.875 0.00 . . . . . . X 335 LEU H . 30623 1 233 . 1 . 1 24 24 LEU HA H 1 4.230 0.00 . . . . . . X 335 LEU HA . 30623 1 234 . 1 . 1 24 24 LEU HB2 H 1 1.736 0.00 . . . . . . X 335 LEU HB2 . 30623 1 235 . 1 . 1 24 24 LEU HB3 H 1 1.672 0.00 . . . . . . X 335 LEU HB3 . 30623 1 236 . 1 . 1 24 24 LEU HG H 1 1.796 0.00 . . . . . . X 335 LEU HG . 30623 1 237 . 1 . 1 24 24 LEU HD11 H 1 0.964 0.00 . . . . . . X 335 LEU HD11 . 30623 1 238 . 1 . 1 24 24 LEU HD12 H 1 0.964 0.00 . . . . . . X 335 LEU HD12 . 30623 1 239 . 1 . 1 24 24 LEU HD13 H 1 0.964 0.00 . . . . . . X 335 LEU HD13 . 30623 1 240 . 1 . 1 24 24 LEU HD21 H 1 0.931 0.00 . . . . . . X 335 LEU HD21 . 30623 1 241 . 1 . 1 24 24 LEU HD22 H 1 0.931 0.00 . . . . . . X 335 LEU HD22 . 30623 1 242 . 1 . 1 24 24 LEU HD23 H 1 0.931 0.00 . . . . . . X 335 LEU HD23 . 30623 1 243 . 1 . 1 24 24 LEU CA C 13 56.546 0.00 . . . . . . X 335 LEU CA . 30623 1 244 . 1 . 1 24 24 LEU CB C 13 41.912 0.01 . . . . . . X 335 LEU CB . 30623 1 245 . 1 . 1 24 24 LEU CG C 13 27.212 0.00 . . . . . . X 335 LEU CG . 30623 1 246 . 1 . 1 24 24 LEU CD1 C 13 25.221 0.00 . . . . . . X 335 LEU CD1 . 30623 1 247 . 1 . 1 24 24 LEU CD2 C 13 23.091 0.00 . . . . . . X 335 LEU CD2 . 30623 1 248 . 1 . 1 24 24 LEU N N 15 125.522 0.00 . . . . . . X 335 LEU N . 30623 1 249 . 1 . 1 25 25 ARG H H 1 8.041 0.00 . . . . . . X 336 ARG H . 30623 1 250 . 1 . 1 25 25 ARG HA H 1 4.343 0.00 . . . . . . X 336 ARG HA . 30623 1 251 . 1 . 1 25 25 ARG HB2 H 1 2.073 0.00 . . . . . . X 336 ARG HB2 . 30623 1 252 . 1 . 1 25 25 ARG HB3 H 1 1.934 0.00 . . . . . . X 336 ARG HB3 . 30623 1 253 . 1 . 1 25 25 ARG HG2 H 1 1.723 0.00 . . . . . . X 336 ARG HG2 . 30623 1 254 . 1 . 1 25 25 ARG HG3 H 1 1.671 0.00 . . . . . . X 336 ARG HG3 . 30623 1 255 . 1 . 1 25 25 ARG HD2 H 1 3.257 0.00 . . . . . . X 336 ARG HD2 . 30623 1 256 . 1 . 1 25 25 ARG HD3 H 1 3.257 0.00 . . . . . . X 336 ARG HD3 . 30623 1 257 . 1 . 1 25 25 ARG CA C 13 55.389 0.00 . . . . . . X 336 ARG CA . 30623 1 258 . 1 . 1 25 25 ARG CB C 13 29.904 0.00 . . . . . . X 336 ARG CB . 30623 1 259 . 1 . 1 25 25 ARG CG C 13 27.539 0.01 . . . . . . X 336 ARG CG . 30623 1 260 . 1 . 1 25 25 ARG CD C 13 43.225 0.00 . . . . . . X 336 ARG CD . 30623 1 261 . 1 . 1 25 25 ARG N N 15 116.000 0.00 . . . . . . X 336 ARG N . 30623 1 262 . 1 . 1 26 26 CYS H H 1 7.403 0.00 . . . . . . X 337 CYS H . 30623 1 263 . 1 . 1 26 26 CYS HA H 1 3.745 0.00 . . . . . . X 337 CYS HA . 30623 1 264 . 1 . 1 26 26 CYS HB2 H 1 2.980 0.00 . . . . . . X 337 CYS HB2 . 30623 1 265 . 1 . 1 26 26 CYS HB3 H 1 2.572 0.00 . . . . . . X 337 CYS HB3 . 30623 1 266 . 1 . 1 26 26 CYS CA C 13 61.627 0.00 . . . . . . X 337 CYS CA . 30623 1 267 . 1 . 1 26 26 CYS CB C 13 30.786 0.00 . . . . . . X 337 CYS CB . 30623 1 268 . 1 . 1 26 26 CYS N N 15 124.056 0.00 . . . . . . X 337 CYS N . 30623 1 269 . 1 . 1 27 27 GLU H H 1 8.552 0.00 . . . . . . X 338 GLU H . 30623 1 270 . 1 . 1 27 27 GLU HA H 1 4.045 0.00 . . . . . . X 338 GLU HA . 30623 1 271 . 1 . 1 27 27 GLU HB2 H 1 1.623 0.00 . . . . . . X 338 GLU HB2 . 30623 1 272 . 1 . 1 27 27 GLU HB3 H 1 1.566 0.00 . . . . . . X 338 GLU HB3 . 30623 1 273 . 1 . 1 27 27 GLU HG2 H 1 1.740 0.00 . . . . . . X 338 GLU HG2 . 30623 1 274 . 1 . 1 27 27 GLU HG3 H 1 1.705 0.00 . . . . . . X 338 GLU HG3 . 30623 1 275 . 1 . 1 27 27 GLU CA C 13 57.384 0.00 . . . . . . X 338 GLU CA . 30623 1 276 . 1 . 1 27 27 GLU CB C 13 29.721 0.01 . . . . . . X 338 GLU CB . 30623 1 277 . 1 . 1 27 27 GLU CG C 13 35.990 0.00 . . . . . . X 338 GLU CG . 30623 1 278 . 1 . 1 27 27 GLU N N 15 126.340 0.00 . . . . . . X 338 GLU N . 30623 1 279 . 1 . 1 28 28 PHE H H 1 8.975 0.00 . . . . . . X 339 PHE H . 30623 1 280 . 1 . 1 28 28 PHE HB2 H 1 3.387 0.00 . . . . . . X 339 PHE HB2 . 30623 1 281 . 1 . 1 28 28 PHE HB3 H 1 3.140 0.00 . . . . . . X 339 PHE HB3 . 30623 1 282 . 1 . 1 28 28 PHE HD1 H 1 7.450 0.00 . . . . . . X 339 PHE HD1 . 30623 1 283 . 1 . 1 28 28 PHE HD2 H 1 7.450 0.00 . . . . . . X 339 PHE HD2 . 30623 1 284 . 1 . 1 28 28 PHE HE1 H 1 7.345 0.01 . . . . . . X 339 PHE HE1 . 30623 1 285 . 1 . 1 28 28 PHE HE2 H 1 7.345 0.01 . . . . . . X 339 PHE HE2 . 30623 1 286 . 1 . 1 28 28 PHE CB C 13 39.738 0.04 . . . . . . X 339 PHE CB . 30623 1 287 . 1 . 1 28 28 PHE CD1 C 13 132.487 0.00 . . . . . . X 339 PHE CD1 . 30623 1 288 . 1 . 1 28 28 PHE CD2 C 13 132.487 0.00 . . . . . . X 339 PHE CD2 . 30623 1 289 . 1 . 1 28 28 PHE CE1 C 13 131.537 0.00 . . . . . . X 339 PHE CE1 . 30623 1 290 . 1 . 1 28 28 PHE CE2 C 13 131.537 0.00 . . . . . . X 339 PHE CE2 . 30623 1 291 . 1 . 1 28 28 PHE N N 15 122.078 0.00 . . . . . . X 339 PHE N . 30623 1 292 . 1 . 1 29 29 VAL H H 1 8.674 0.00 . . . . . . X 340 VAL H . 30623 1 293 . 1 . 1 29 29 VAL HA H 1 3.644 0.00 . . . . . . X 340 VAL HA . 30623 1 294 . 1 . 1 29 29 VAL HB H 1 1.756 0.00 . . . . . . X 340 VAL HB . 30623 1 295 . 1 . 1 29 29 VAL HG11 H 1 0.799 0.00 . . . . . . X 340 VAL HG11 . 30623 1 296 . 1 . 1 29 29 VAL HG12 H 1 0.799 0.00 . . . . . . X 340 VAL HG12 . 30623 1 297 . 1 . 1 29 29 VAL HG13 H 1 0.799 0.00 . . . . . . X 340 VAL HG13 . 30623 1 298 . 1 . 1 29 29 VAL HG21 H 1 0.761 0.00 . . . . . . X 340 VAL HG21 . 30623 1 299 . 1 . 1 29 29 VAL HG22 H 1 0.761 0.00 . . . . . . X 340 VAL HG22 . 30623 1 300 . 1 . 1 29 29 VAL HG23 H 1 0.761 0.00 . . . . . . X 340 VAL HG23 . 30623 1 301 . 1 . 1 29 29 VAL CA C 13 63.949 0.00 . . . . . . X 340 VAL CA . 30623 1 302 . 1 . 1 29 29 VAL CB C 13 33.073 0.00 . . . . . . X 340 VAL CB . 30623 1 303 . 1 . 1 29 29 VAL CG1 C 13 22.432 0.00 . . . . . . X 340 VAL CG1 . 30623 1 304 . 1 . 1 29 29 VAL CG2 C 13 21.241 0.00 . . . . . . X 340 VAL CG2 . 30623 1 305 . 1 . 1 29 29 VAL N N 15 118.827 0.00 . . . . . . X 340 VAL N . 30623 1 306 . 1 . 1 30 30 HIS H H 1 8.659 0.00 . . . . . . X 341 HIS H . 30623 1 307 . 1 . 1 30 30 HIS HB2 H 1 2.928 0.00 . . . . . . X 341 HIS HB2 . 30623 1 308 . 1 . 1 30 30 HIS HB3 H 1 2.422 0.00 . . . . . . X 341 HIS HB3 . 30623 1 309 . 1 . 1 30 30 HIS HD2 H 1 6.834 0.00 . . . . . . X 341 HIS HD2 . 30623 1 310 . 1 . 1 30 30 HIS HE1 H 1 8.106 0.00 . . . . . . X 341 HIS HE1 . 30623 1 311 . 1 . 1 30 30 HIS CB C 13 29.260 0.03 . . . . . . X 341 HIS CB . 30623 1 312 . 1 . 1 30 30 HIS CD2 C 13 124.600 0.00 . . . . . . X 341 HIS CD2 . 30623 1 313 . 1 . 1 30 30 HIS CE1 C 13 140.290 0.00 . . . . . . X 341 HIS CE1 . 30623 1 314 . 1 . 1 30 30 HIS N N 15 126.053 0.00 . . . . . . X 341 HIS N . 30623 1 315 . 1 . 1 31 31 PRO HA H 1 4.319 0.00 . . . . . . X 342 PRO HA . 30623 1 316 . 1 . 1 31 31 PRO HB2 H 1 2.216 0.00 . . . . . . X 342 PRO HB2 . 30623 1 317 . 1 . 1 31 31 PRO HB3 H 1 1.861 0.00 . . . . . . X 342 PRO HB3 . 30623 1 318 . 1 . 1 31 31 PRO HG2 H 1 1.830 0.00 . . . . . . X 342 PRO HG2 . 30623 1 319 . 1 . 1 31 31 PRO HG3 H 1 1.830 0.00 . . . . . . X 342 PRO HG3 . 30623 1 320 . 1 . 1 31 31 PRO HD2 H 1 3.099 0.00 . . . . . . X 342 PRO HD2 . 30623 1 321 . 1 . 1 31 31 PRO HD3 H 1 2.478 0.00 . . . . . . X 342 PRO HD3 . 30623 1 322 . 1 . 1 31 31 PRO CA C 13 63.593 0.00 . . . . . . X 342 PRO CA . 30623 1 323 . 1 . 1 31 31 PRO CB C 13 32.081 0.05 . . . . . . X 342 PRO CB . 30623 1 324 . 1 . 1 31 31 PRO CG C 13 27.594 0.00 . . . . . . X 342 PRO CG . 30623 1 325 . 1 . 1 31 31 PRO CD C 13 50.166 0.00 . . . . . . X 342 PRO CD . 30623 1 326 . 1 . 1 32 32 THR H H 1 7.799 0.00 . . . . . . X 343 THR H . 30623 1 327 . 1 . 1 32 32 THR HA H 1 4.289 0.00 . . . . . . X 343 THR HA . 30623 1 328 . 1 . 1 32 32 THR HB H 1 4.304 0.00 . . . . . . X 343 THR HB . 30623 1 329 . 1 . 1 32 32 THR HG21 H 1 1.195 0.00 . . . . . . X 343 THR HG21 . 30623 1 330 . 1 . 1 32 32 THR HG22 H 1 1.195 0.00 . . . . . . X 343 THR HG22 . 30623 1 331 . 1 . 1 32 32 THR HG23 H 1 1.195 0.00 . . . . . . X 343 THR HG23 . 30623 1 332 . 1 . 1 32 32 THR CA C 13 61.632 0.00 . . . . . . X 343 THR CA . 30623 1 333 . 1 . 1 32 32 THR CB C 13 69.748 0.00 . . . . . . X 343 THR CB . 30623 1 334 . 1 . 1 32 32 THR CG2 C 13 21.696 0.00 . . . . . . X 343 THR CG2 . 30623 1 335 . 1 . 1 32 32 THR N N 15 110.802 0.00 . . . . . . X 343 THR N . 30623 1 336 . 1 . 1 33 33 ASP H H 1 8.133 0.00 . . . . . . X 344 ASP H . 30623 1 337 . 1 . 1 33 33 ASP HA H 1 4.587 0.00 . . . . . . X 344 ASP HA . 30623 1 338 . 1 . 1 33 33 ASP HB2 H 1 2.702 0.00 . . . . . . X 344 ASP HB2 . 30623 1 339 . 1 . 1 33 33 ASP HB3 H 1 2.702 0.00 . . . . . . X 344 ASP HB3 . 30623 1 340 . 1 . 1 33 33 ASP CA C 13 54.694 0.00 . . . . . . X 344 ASP CA . 30623 1 341 . 1 . 1 33 33 ASP CB C 13 41.032 0.00 . . . . . . X 344 ASP CB . 30623 1 342 . 1 . 1 33 33 ASP N N 15 121.955 0.00 . . . . . . X 344 ASP N . 30623 1 343 . 1 . 1 34 34 LYS H H 1 8.174 0.00 . . . . . . X 345 LYS H . 30623 1 344 . 1 . 1 34 34 LYS HA H 1 4.361 0.00 . . . . . . X 345 LYS HA . 30623 1 345 . 1 . 1 34 34 LYS HB2 H 1 1.862 0.00 . . . . . . X 345 LYS HB2 . 30623 1 346 . 1 . 1 34 34 LYS HB3 H 1 1.731 0.00 . . . . . . X 345 LYS HB3 . 30623 1 347 . 1 . 1 34 34 LYS HG2 H 1 1.419 0.00 . . . . . . X 345 LYS HG2 . 30623 1 348 . 1 . 1 34 34 LYS HG3 H 1 1.419 0.00 . . . . . . X 345 LYS HG3 . 30623 1 349 . 1 . 1 34 34 LYS HD2 H 1 1.669 0.00 . . . . . . X 345 LYS HD2 . 30623 1 350 . 1 . 1 34 34 LYS HD3 H 1 1.669 0.00 . . . . . . X 345 LYS HD3 . 30623 1 351 . 1 . 1 34 34 LYS HE2 H 1 2.998 0.00 . . . . . . X 345 LYS HE2 . 30623 1 352 . 1 . 1 34 34 LYS HE3 H 1 2.997 0.00 . . . . . . X 345 LYS HE3 . 30623 1 353 . 1 . 1 34 34 LYS CA C 13 55.961 0.00 . . . . . . X 345 LYS CA . 30623 1 354 . 1 . 1 34 34 LYS CB C 13 33.253 0.04 . . . . . . X 345 LYS CB . 30623 1 355 . 1 . 1 34 34 LYS CG C 13 24.497 0.00 . . . . . . X 345 LYS CG . 30623 1 356 . 1 . 1 34 34 LYS CD C 13 29.012 0.00 . . . . . . X 345 LYS CD . 30623 1 357 . 1 . 1 34 34 LYS CE C 13 42.160 0.01 . . . . . . X 345 LYS CE . 30623 1 358 . 1 . 1 34 34 LYS N N 15 121.055 0.00 . . . . . . X 345 LYS N . 30623 1 359 . 1 . 1 35 35 GLU H H 1 8.014 0.00 . . . . . . X 346 GLU H . 30623 1 360 . 1 . 1 35 35 GLU HA H 1 4.101 0.00 . . . . . . X 346 GLU HA . 30623 1 361 . 1 . 1 35 35 GLU HB2 H 1 2.033 0.00 . . . . . . X 346 GLU HB2 . 30623 1 362 . 1 . 1 35 35 GLU HB3 H 1 1.894 0.00 . . . . . . X 346 GLU HB3 . 30623 1 363 . 1 . 1 35 35 GLU HG2 H 1 2.211 0.00 . . . . . . X 346 GLU HG2 . 30623 1 364 . 1 . 1 35 35 GLU HG3 H 1 2.211 0.00 . . . . . . X 346 GLU HG3 . 30623 1 365 . 1 . 1 35 35 GLU CA C 13 58.149 0.00 . . . . . . X 346 GLU CA . 30623 1 366 . 1 . 1 35 35 GLU CB C 13 31.024 0.00 . . . . . . X 346 GLU CB . 30623 1 367 . 1 . 1 35 35 GLU CG C 13 36.595 0.00 . . . . . . X 346 GLU CG . 30623 1 368 . 1 . 1 35 35 GLU N N 15 127.210 0.00 . . . . . . X 346 GLU N . 30623 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 30623 _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 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 h #INAME 3 H #CYANAFORMAT ChH 1 140.290 8.106 8.107 1 U 2.9e+04 0 e 0 0 0 0 2 140.290 2.854 8.105 1 U 4.91e+03 0 e 0 0 0 0 3 140.290 2.969 8.105 1 U 2.76e+03 0 e 0 0 0 0 4 140.290 2.451 8.105 1 U 2.17e+03 0 e 0 0 0 0 5 124.600 6.834 6.823 1 U 2.48e+04 0 e 0 0 0 0 6 124.600 7.078 6.820 1 U 3.14e+03 0 e 0 0 0 0 7 124.600 4.844 6.828 1 U 4.34e+03 0 e 0 0 0 0 8 124.600 3.301 6.830 1 U 5.52e+03 0 e 0 0 0 0 9 124.600 3.162 6.825 1 U 5.92e+03 0 e 0 0 0 0 10 131.358 6.712 6.713 1 U 2.17e+04 0 e 0 0 0 0 11 131.358 6.990 6.710 1 U 1.34e+04 0 e 0 0 0 0 12 131.358 7.078 6.708 1 U 1.7e+04 0 e 0 0 0 0 13 131.358 7.075 7.072 1 U 8.95e+04 0 e 0 0 0 0 14 131.358 6.712 7.074 1 U 1.41e+04 0 e 0 0 0 0 15 131.358 6.990 7.074 1 U 1.5e+04 0 e 0 0 0 0 16 131.358 4.500 7.079 1 U 2.68e+03 0 e 0 0 0 0 17 131.358 3.364 7.082 1 U 4.41e+03 0 e 0 0 0 0 18 131.358 3.296 7.079 1 U 3.18e+03 0 e 0 0 0 0 19 131.358 3.174 7.079 1 U 3.25e+03 0 e 0 0 0 0 20 131.358 2.864 7.074 1 U 3.04e+03 0 e 0 0 0 0 21 131.358 2.630 7.077 1 U 6.29e+03 0 e 0 0 0 0 22 131.358 2.466 7.074 1 U 3.17e+03 0 e 0 0 0 0 23 131.358 2.459 6.708 1 U 2.27e+03 0 e 0 0 0 0 24 131.358 2.859 6.718 1 U 1.95e+03 0 e 0 0 0 0 25 129.457 6.995 6.984 1 U 2.17e+04 0 e 0 0 0 0 26 129.457 6.717 6.986 1 U 1.24e+04 0 e 0 0 0 0 27 129.457 7.080 6.979 1 U 4.84e+03 0 e 0 0 0 0 28 129.457 2.827 6.984 1 U 2.24e+03 0 e 0 0 0 0 29 129.457 2.466 6.986 1 U 1.99e+03 0 e 0 0 0 0 30 118.480 6.924 6.918 1 U 2.74e+05 0 e 0 0 0 0 31 118.480 7.278 6.920 1 U 4.13e+04 0 e 0 0 0 0 32 118.480 2.940 6.916 1 U 3.07e+03 0 e 0 0 0 0 33 133.171 7.075 7.060 1 U 1.59e+05 0 e 0 0 0 0 34 133.171 6.782 7.060 1 U 4.93e+04 0 e 0 0 0 0 35 133.171 4.500 7.052 1 U 5.19e+03 0 e 0 0 0 0 36 133.171 3.018 7.055 1 U 5.3e+03 0 e 0 0 0 0 37 133.171 2.891 7.057 1 U 5.39e+03 0 e 0 0 0 0 38 133.216 7.288 7.284 1 U 1.25e+05 0 e 0 0 0 0 39 133.216 6.922 7.287 1 U 3.63e+04 0 e 0 0 0 0 40 133.216 4.463 7.284 1 U 4.11e+03 0 e 0 0 0 0 41 133.216 2.942 7.289 1 U 8.55e+03 0 e 0 0 0 0 42 131.358 2.637 6.713 1 U 1.72e+03 0 e 0 0 0 0 43 132.487 7.444 7.445 1 U 3.66e+04 0 e 0 0 0 0 44 132.487 7.346 7.445 1 U 1.2e+04 0 e 0 0 0 0 45 131.537 7.342 7.335 1 U 3.63e+04 0 e 0 0 0 0 46 131.537 7.449 7.343 1 U 9.27e+03 0 e 0 0 0 0 47 132.487 3.362 7.455 1 U 2.16e+03 0 e 0 0 0 0 48 132.487 3.135 7.450 1 U 2.24e+03 0 e 0 0 0 0 49 118.253 7.061 6.776 1 U 6.84e+04 0 e 0 0 0 0 50 118.253 6.773 6.774 1 U 2.48e+05 0 e 0 0 0 0 51 118.253 3.025 6.774 1 U 1.84e+03 0 e 0 0 0 0 52 118.253 2.879 6.776 1 U 2.49e+03 0 e 0 0 0 0 53 118.253 4.053 6.772 1 U 2.07e+03 0 e 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 . . C 13 C-aromatic . aliased 5428.882 Hz . . . 125.175 . . 30623 1 2 . . H 1 H . aliased 5997.001 Hz . . . 4.811 . . 30623 1 3 . . H 1 H-aromatic . aliased 5997.001 Hz . . . 4.811 . . 30623 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 30623 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 h #INAME 3 H #CYANAFORMAT NhH 1 121.471 8.260 8.256 1 U 9.69e+05 0 e 0 0 0 0 2 121.471 8.099 8.259 1 U 1.12e+05 0 e 0 0 0 0 3 121.471 4.159 8.259 1 U 7.41e+04 0 e 0 0 0 0 4 121.471 2.700 8.259 1 U 3.61e+04 0 e 0 0 0 0 5 121.471 1.601 8.257 1 U 1.32e+05 0 e 0 0 0 0 6 121.471 1.194 8.257 1 U 4.98e+04 0 e 0 0 0 0 7 120.875 8.070 8.072 1 U 2.4e+06 0 e 0 0 0 0 8 120.875 8.158 8.070 1 U 6.47e+05 0 e 0 0 0 0 9 120.875 7.056 8.073 1 U 3.42e+04 0 e 0 0 0 0 10 120.875 4.513 8.073 1 U 1.5e+05 0 e 0 0 0 0 11 120.875 4.144 8.073 1 U 2.46e+05 0 e 0 0 0 0 12 120.875 2.998 8.075 1 U 1.63e+05 0 e 0 0 0 0 13 120.875 2.867 8.073 1 U 2.14e+05 0 e 0 0 0 0 14 120.875 1.616 8.073 1 U 1.03e+05 0 e 0 0 0 0 15 120.875 1.164 8.072 1 U 4.44e+04 0 e 0 0 0 0 16 122.176 8.155 8.156 1 U 2.59e+06 0 e 0 0 0 0 17 122.176 7.780 8.153 1 U 8.45e+04 0 e 0 0 0 0 18 122.176 4.288 8.155 1 U 2.84e+05 0 e 0 0 0 0 19 122.176 2.685 8.153 1 U 2.23e+05 0 e 0 0 0 0 20 111.565 8.298 8.303 1 U 6.88e+05 0 e 0 0 0 0 21 111.565 8.155 8.303 1 U 2.6e+05 0 e 0 0 0 0 22 111.565 4.380 8.301 1 U 6.37e+04 0 e 0 0 0 0 23 111.565 4.115 8.300 1 U 1.91e+05 0 e 0 0 0 0 24 111.565 0.781 8.302 1 U 2.66e+04 0 e 0 0 0 0 25 111.565 1.135 8.301 1 U 6.47e+04 0 e 0 0 0 0 26 111.565 1.665 8.303 1 U 5.97e+04 0 e 0 0 0 0 27 123.524 8.178 8.165 1 U 1.51e+06 0 e 0 0 0 0 28 123.524 8.357 8.169 1 U 9.78e+04 0 e 0 0 0 0 29 123.524 4.367 8.166 1 U 1.75e+05 0 e 0 0 0 0 30 123.524 4.200 8.169 1 U 8.24e+04 0 e 0 0 0 0 31 123.524 4.531 8.168 1 U 1.03e+05 0 e 0 0 0 0 32 123.524 0.778 8.169 1 U 6.06e+04 0 e 0 0 0 0 33 123.524 1.159 8.166 1 U 4.65e+04 0 e 0 0 0 0 34 123.524 1.472 8.167 1 U 7.68e+04 0 e 0 0 0 0 35 123.524 1.706 8.168 1 U 6.85e+04 0 e 0 0 0 0 36 123.524 1.900 8.167 1 U 1.71e+05 0 e 0 0 0 0 37 124.784 8.366 8.363 1 U 1.17e+06 0 e 0 0 0 0 38 124.784 4.528 8.363 1 U 3.96e+05 0 e 0 0 0 0 39 124.784 4.185 8.362 1 U 9.5e+04 0 e 0 0 0 0 40 124.784 1.929 8.364 1 U 8.69e+04 0 e 0 0 0 0 41 124.784 1.542 8.363 1 U 3.29e+05 0 e 0 0 0 0 42 124.784 0.819 8.362 1 U 7.79e+04 0 e 0 0 0 0 43 128.412 9.013 9.004 1 U 6.38e+05 0 e 0 0 0 0 44 128.412 8.647 9.003 1 U 5.99e+04 0 e 0 0 0 0 45 128.412 8.336 9.005 1 U 2.61e+04 0 e 0 0 0 0 46 128.412 8.102 9.004 1 U 2.9e+04 0 e 0 0 0 0 47 128.412 6.828 9.004 1 U 3.32e+04 0 e 0 0 0 0 48 128.412 4.806 9.003 1 U 2.64e+04 0 e 0 0 0 0 49 128.412 4.194 9.004 1 U 2.72e+05 0 e 0 0 0 0 50 128.412 3.702 9.002 1 U 8.71e+04 0 e 0 0 0 0 51 128.412 3.324 9.003 1 U 1.97e+05 0 e 0 0 0 0 52 128.412 3.154 9.004 1 U 2.05e+05 0 e 0 0 0 0 53 128.412 1.745 9.005 1 U 1.14e+05 0 e 0 0 0 0 54 128.412 1.504 9.004 1 U 4.41e+04 0 e 0 0 0 0 55 128.412 0.822 9.004 1 U 1.26e+05 0 e 0 0 0 0 56 130.418 8.547 8.551 1 U 9.56e+05 0 e 0 0 0 0 57 130.418 8.380 8.552 1 U 1.01e+05 0 e 0 0 0 0 58 130.418 8.038 8.550 1 U 2.56e+04 0 e 0 0 0 0 59 130.418 9.019 8.551 1 U 3.06e+04 0 e 0 0 0 0 60 130.418 3.699 8.550 1 U 3.14e+05 0 e 0 0 0 0 61 130.418 3.330 8.552 1 U 6.35e+04 0 e 0 0 0 0 62 130.418 3.154 8.551 1 U 7.4e+04 0 e 0 0 0 0 63 130.418 4.033 8.551 1 U 1.2e+05 0 e 0 0 0 0 64 130.418 1.783 8.550 1 U 2.27e+05 0 e 0 0 0 0 65 130.418 1.411 8.552 1 U 8.93e+04 0 e 0 0 0 0 66 130.418 1.299 8.552 1 U 5.58e+04 0 e 0 0 0 0 67 118.326 8.342 8.350 1 U 1.46e+06 0 e 0 0 0 0 68 118.326 8.550 8.351 1 U 1.33e+05 0 e 0 0 0 0 69 118.326 8.035 8.352 1 U 1.58e+05 0 e 0 0 0 0 70 118.326 7.428 8.351 1 U 6.56e+04 0 e 0 0 0 0 71 118.326 7.223 8.352 1 U 2.97e+04 0 e 0 0 0 0 72 118.326 4.613 8.348 1 U 1.19e+05 0 e 0 0 0 0 73 118.326 4.044 8.350 1 U 5.21e+04 0 e 0 0 0 0 74 118.326 3.693 8.349 1 U 3.55e+04 0 e 0 0 0 0 75 118.326 3.309 8.352 1 U 2.33e+04 0 e 0 0 0 0 76 118.326 3.154 8.351 1 U 2.4e+04 0 e 0 0 0 0 77 118.326 2.615 8.350 1 U 2.59e+05 0 e 0 0 0 0 78 118.326 2.516 8.350 1 U 1.82e+05 0 e 0 0 0 0 79 118.326 1.777 8.351 1 U 7.21e+04 0 e 0 0 0 0 80 118.326 1.419 8.349 1 U 5.14e+04 0 e 0 0 0 0 81 118.326 1.311 8.350 1 U 4.06e+04 0 e 0 0 0 0 82 118.656 7.651 7.639 1 U 4.51e+05 0 e 0 0 0 0 83 118.656 7.431 7.639 1 U 3.7e+05 0 e 0 0 0 0 84 118.656 7.428 7.441 1 U 4.59e+05 0 e 0 0 0 0 85 118.656 7.642 7.442 1 U 3.9e+05 0 e 0 0 0 0 86 118.656 8.363 7.443 1 U 2.44e+04 0 e 0 0 0 0 87 118.656 4.827 7.642 1 U 2.48e+04 0 e 0 0 0 0 88 118.656 4.847 7.439 1 U 3.77e+04 0 e 0 0 0 0 89 118.656 3.910 7.442 1 U 2.7e+04 0 e 0 0 0 0 90 118.656 3.907 7.643 1 U 2.84e+04 0 e 0 0 0 0 91 118.656 2.618 7.645 1 U 5.15e+04 0 e 0 0 0 0 92 118.656 2.506 7.642 1 U 4.26e+04 0 e 0 0 0 0 93 118.656 2.635 7.441 1 U 9.28e+04 0 e 0 0 0 0 94 118.656 2.506 7.444 1 U 8.15e+04 0 e 0 0 0 0 95 117.166 8.542 8.066 1 U 2.39e+04 0 e 0 0 0 0 96 117.166 8.345 8.063 1 U 1.18e+05 0 e 0 0 0 0 97 117.166 8.049 8.063 1 U 9.16e+05 0 e 0 0 0 0 98 117.166 7.214 8.066 1 U 2.19e+05 0 e 0 0 0 0 99 117.166 7.068 8.062 1 U 5.14e+04 0 e 0 0 0 0 100 117.166 6.672 8.059 1 U 4.95e+04 0 e 0 0 0 0 101 117.166 4.610 8.062 1 U 4.98e+04 0 e 0 0 0 0 102 117.166 4.469 8.063 1 U 8.41e+04 0 e 0 0 0 0 103 117.166 4.071 8.066 1 U 2.45e+04 0 e 0 0 0 0 104 117.166 3.341 8.066 1 U 1.07e+05 0 e 0 0 0 0 105 117.166 3.142 8.068 1 U 3.14e+04 0 e 0 0 0 0 106 117.166 2.609 8.066 1 U 1.72e+05 0 e 0 0 0 0 107 117.166 1.794 8.064 1 U 2.28e+04 0 e 0 0 0 0 108 117.166 1.419 8.062 1 U 4.17e+04 0 e 0 0 0 0 109 123.142 8.363 7.228 1 U 4.59e+04 0 e 0 0 0 0 110 123.142 8.049 7.230 1 U 2.5e+05 0 e 0 0 0 0 111 123.142 7.211 7.228 1 U 1.29e+06 0 e 0 0 0 0 112 123.142 4.472 7.228 1 U 1.01e+05 0 e 0 0 0 0 113 123.142 4.361 7.228 1 U 1.09e+05 0 e 0 0 0 0 114 123.142 4.036 7.227 1 U 5.23e+04 0 e 0 0 0 0 115 123.142 4.118 7.228 1 U 3.37e+04 0 e 0 0 0 0 116 123.142 3.350 7.230 1 U 4.27e+04 0 e 0 0 0 0 117 123.142 2.612 7.230 1 U 4.54e+04 0 e 0 0 0 0 118 123.142 1.431 7.228 1 U 2.76e+05 0 e 0 0 0 0 119 123.142 0.816 7.228 1 U 2.46e+04 0 e 0 0 0 0 120 121.289 8.398 8.409 1 U 9.97e+05 0 e 0 0 0 0 121 121.289 7.179 8.410 1 U 2.57e+04 0 e 0 0 0 0 122 121.289 4.355 8.408 1 U 1.85e+05 0 e 0 0 0 0 123 121.289 4.091 8.408 1 U 1.13e+05 0 e 0 0 0 0 124 121.289 1.789 8.410 1 U 2.28e+05 0 e 0 0 0 0 125 121.289 1.422 8.408 1 U 1.57e+05 0 e 0 0 0 0 126 113.968 8.829 8.840 1 U 1.47e+05 0 e 0 0 0 0 127 113.968 8.380 8.840 1 U 6.74e+04 0 e 0 0 0 0 128 113.968 4.097 8.839 1 U 1.77e+05 0 e 0 0 0 0 129 113.968 3.746 8.840 1 U 7.55e+04 0 e 0 0 0 0 130 113.968 1.765 8.838 1 U 2.93e+04 0 e 0 0 0 0 131 108.717 8.852 8.370 1 U 1.1e+05 0 e 0 0 0 0 132 108.717 8.366 8.370 1 U 1.88e+06 0 e 0 0 0 0 133 108.717 4.132 8.372 1 U 3.73e+05 0 e 0 0 0 0 134 108.717 3.725 8.369 1 U 3.97e+05 0 e 0 0 0 0 135 108.717 1.457 8.369 1 U 3.21e+04 0 e 0 0 0 0 136 110.901 8.451 8.451 1 U 1.47e+06 0 e 0 0 0 0 137 110.901 8.120 8.449 1 U 4.17e+04 0 e 0 0 0 0 138 110.901 4.153 8.453 1 U 3.24e+05 0 e 0 0 0 0 139 110.901 4.308 8.452 1 U 9.18e+04 0 e 0 0 0 0 140 110.901 3.722 8.451 1 U 2.03e+05 0 e 0 0 0 0 141 110.901 1.293 8.453 1 U 1.76e+05 0 e 0 0 0 0 142 109.549 8.492 8.503 1 U 1.5e+06 0 e 0 0 0 0 143 109.549 8.008 8.501 1 U 3.73e+04 0 e 0 0 0 0 144 109.549 7.311 8.505 1 U 1.74e+05 0 e 0 0 0 0 145 109.549 4.607 8.503 1 U 3.29e+04 0 e 0 0 0 0 146 109.549 4.469 8.506 1 U 4.34e+04 0 e 0 0 0 0 147 109.549 4.290 8.504 1 U 4.88e+04 0 e 0 0 0 0 148 109.549 4.159 8.506 1 U 1.12e+05 0 e 0 0 0 0 149 109.549 3.863 8.505 1 U 2.35e+05 0 e 0 0 0 0 150 109.549 3.728 8.505 1 U 5.7e+04 0 e 0 0 0 0 151 109.549 3.089 8.504 1 U 2.5e+05 0 e 0 0 0 0 152 109.549 2.568 8.504 1 U 4.92e+04 0 e 0 0 0 0 153 109.549 1.282 8.505 1 U 3.88e+04 0 e 0 0 0 0 154 117.872 7.314 7.315 1 U 1.56e+06 0 e 0 0 0 0 155 117.872 8.228 7.318 1 U 4.43e+04 0 e 0 0 0 0 156 117.872 8.495 7.318 1 U 1.71e+05 0 e 0 0 0 0 157 117.872 3.860 7.315 1 U 9.68e+04 0 e 0 0 0 0 158 117.872 4.370 7.317 1 U 1.14e+05 0 e 0 0 0 0 159 117.872 4.238 7.317 1 U 4.43e+04 0 e 0 0 0 0 160 117.872 3.078 7.316 1 U 8.8e+04 0 e 0 0 0 0 161 117.872 2.852 7.315 1 U 1.11e+05 0 e 0 0 0 0 162 117.872 2.609 7.316 1 U 1.73e+05 0 e 0 0 0 0 163 117.872 2.509 7.314 1 U 6.36e+04 0 e 0 0 0 0 164 117.872 1.299 7.317 1 U 2.23e+04 0 e 0 0 0 0 165 127.911 8.222 8.216 1 U 1.48e+06 0 e 0 0 0 0 166 127.911 7.666 8.218 1 U 2.77e+04 0 e 0 0 0 0 167 127.911 7.288 8.216 1 U 5.9e+04 0 e 0 0 0 0 168 127.911 7.103 8.216 1 U 3.88e+04 0 e 0 0 0 0 169 127.911 6.898 8.215 1 U 3.92e+04 0 e 0 0 0 0 170 127.911 6.998 8.215 1 U 3.81e+04 0 e 0 0 0 0 171 127.911 4.853 8.213 1 U 7.83e+04 0 e 0 0 0 0 172 127.911 4.384 8.213 1 U 4.47e+05 0 e 0 0 0 0 173 127.911 3.898 8.217 1 U 2.81e+04 0 e 0 0 0 0 174 127.911 2.855 8.215 1 U 2.29e+05 0 e 0 0 0 0 175 127.911 2.618 8.217 1 U 6.83e+04 0 e 0 0 0 0 176 127.911 2.454 8.216 1 U 1.34e+05 0 e 0 0 0 0 177 118.671 8.134 8.151 1 U 1.51e+06 0 e 0 0 0 0 178 118.671 7.636 8.150 1 U 2.56e+05 0 e 0 0 0 0 179 118.671 8.263 8.150 1 U 1.79e+05 0 e 0 0 0 0 180 118.671 7.258 8.151 1 U 6e+04 0 e 0 0 0 0 181 118.671 4.472 8.150 1 U 1.3e+05 0 e 0 0 0 0 182 118.671 4.200 8.152 1 U 5.06e+04 0 e 0 0 0 0 183 118.671 3.951 8.154 1 U 1.04e+05 0 e 0 0 0 0 184 118.671 3.505 8.153 1 U 4.23e+04 0 e 0 0 0 0 185 118.671 2.934 8.151 1 U 3.38e+05 0 e 0 0 0 0 186 118.671 1.302 8.150 1 U 5.64e+04 0 e 0 0 0 0 187 118.671 1.598 8.151 1 U 3.59e+04 0 e 0 0 0 0 188 118.671 1.865 8.149 1 U 2.82e+04 0 e 0 0 0 0 189 118.671 2.193 8.146 1 U 2.28e+04 0 e 0 0 0 0 190 118.671 2.495 8.149 1 U 2.37e+04 0 e 0 0 0 0 191 108.206 7.642 7.642 1 U 1.31e+06 0 e 0 0 0 0 192 108.206 8.137 7.642 1 U 2.71e+05 0 e 0 0 0 0 193 108.206 8.855 7.640 1 U 4.15e+04 0 e 0 0 0 0 194 108.206 4.487 7.644 1 U 5.77e+04 0 e 0 0 0 0 195 108.206 3.998 7.643 1 U 5.42e+05 0 e 0 0 0 0 196 108.206 2.922 7.642 1 U 1.37e+05 0 e 0 0 0 0 197 108.206 2.492 7.644 1 U 3.17e+04 0 e 0 0 0 0 198 125.522 8.852 8.863 1 U 6.57e+05 0 e 0 0 0 0 199 125.522 8.026 8.864 1 U 1.07e+05 0 e 0 0 0 0 200 125.522 7.622 8.862 1 U 3.07e+04 0 e 0 0 0 0 201 125.522 4.208 8.865 1 U 8.87e+04 0 e 0 0 0 0 202 125.522 4.006 8.862 1 U 4.06e+05 0 e 0 0 0 0 203 125.522 1.730 8.864 1 U 2.8e+05 0 e 0 0 0 0 204 125.522 0.927 8.864 1 U 5.56e+04 0 e 0 0 0 0 205 116.000 8.032 8.033 1 U 1.67e+06 0 e 0 0 0 0 206 116.000 8.855 8.035 1 U 1.05e+05 0 e 0 0 0 0 207 116.000 7.378 8.033 1 U 2.19e+05 0 e 0 0 0 0 208 116.000 7.578 8.028 1 U 3.53e+04 0 e 0 0 0 0 209 116.000 4.311 8.032 1 U 1.58e+05 0 e 0 0 0 0 210 116.000 3.995 8.033 1 U 6.95e+04 0 e 0 0 0 0 211 116.000 2.943 8.031 1 U 6.97e+04 0 e 0 0 0 0 212 116.000 2.565 8.032 1 U 2.36e+04 0 e 0 0 0 0 213 116.000 1.698 8.032 1 U 2.41e+05 0 e 0 0 0 0 214 116.000 1.917 8.032 1 U 1.68e+05 0 e 0 0 0 0 215 116.000 2.046 8.033 1 U 1.14e+05 0 e 0 0 0 0 216 124.056 7.390 7.393 1 U 1.44e+06 0 e 0 0 0 0 217 124.056 8.035 7.394 1 U 2.61e+05 0 e 0 0 0 0 218 124.056 8.530 7.394 1 U 2.25e+04 0 e 0 0 0 0 219 124.056 4.323 7.392 1 U 9.16e+04 0 e 0 0 0 0 220 124.056 3.965 7.394 1 U 2.97e+04 0 e 0 0 0 0 221 124.056 3.757 7.393 1 U 1.23e+05 0 e 0 0 0 0 222 124.056 2.955 7.395 1 U 4.33e+05 0 e 0 0 0 0 223 124.056 2.550 7.394 1 U 2.62e+05 0 e 0 0 0 0 224 124.056 1.680 7.394 1 U 5.38e+04 0 e 0 0 0 0 225 124.056 1.935 7.392 1 U 3.62e+04 0 e 0 0 0 0 226 124.056 2.032 7.392 1 U 3.32e+04 0 e 0 0 0 0 227 126.340 8.550 8.542 1 U 1.31e+06 0 e 0 0 0 0 228 126.340 8.966 8.543 1 U 1.62e+05 0 e 0 0 0 0 229 126.340 7.375 8.543 1 U 4.43e+04 0 e 0 0 0 0 230 126.340 7.270 8.544 1 U 3e+04 0 e 0 0 0 0 231 126.340 4.036 8.542 1 U 1.17e+05 0 e 0 0 0 0 232 126.340 3.746 8.542 1 U 3.98e+05 0 e 0 0 0 0 233 126.340 2.952 8.543 1 U 1.07e+05 0 e 0 0 0 0 234 126.340 2.541 8.542 1 U 3.88e+04 0 e 0 0 0 0 235 126.340 1.692 8.542 1 U 2.19e+05 0 e 0 0 0 0 236 126.340 1.595 8.542 1 U 2.36e+05 0 e 0 0 0 0 237 122.078 8.960 8.963 1 U 1.24e+06 0 e 0 0 0 0 238 122.078 8.524 8.962 1 U 1.97e+05 0 e 0 0 0 0 239 122.078 7.504 8.966 1 U 5.4e+04 0 e 0 0 0 0 240 122.078 7.384 8.962 1 U 6.84e+04 0 e 0 0 0 0 241 122.078 4.806 8.966 1 U 8.25e+04 0 e 0 0 0 0 242 122.078 4.036 8.967 1 U 4.99e+04 0 e 0 0 0 0 243 122.078 3.731 8.963 1 U 6.16e+04 0 e 0 0 0 0 244 122.078 3.376 8.962 1 U 8.77e+04 0 e 0 0 0 0 245 122.078 3.122 8.962 1 U 1.7e+05 0 e 0 0 0 0 246 122.078 2.940 8.963 1 U 4.4e+04 0 e 0 0 0 0 247 122.078 2.547 8.962 1 U 4.08e+04 0 e 0 0 0 0 248 122.078 1.689 8.964 1 U 5.6e+04 0 e 0 0 0 0 249 122.078 1.598 8.962 1 U 5.07e+04 0 e 0 0 0 0 250 118.827 8.650 8.664 1 U 7.97e+05 0 e 0 0 0 0 251 118.827 8.981 8.664 1 U 6.32e+04 0 e 0 0 0 0 252 118.827 8.187 8.665 1 U 3.79e+04 0 e 0 0 0 0 253 118.827 7.390 8.667 1 U 2.69e+04 0 e 0 0 0 0 254 118.827 4.812 8.665 1 U 1.79e+05 0 e 0 0 0 0 255 118.827 4.188 8.667 1 U 8.55e+04 0 e 0 0 0 0 256 118.827 3.640 8.665 1 U 8.14e+04 0 e 0 0 0 0 257 118.827 3.365 8.667 1 U 1.51e+05 0 e 0 0 0 0 258 118.827 3.127 8.667 1 U 1.04e+05 0 e 0 0 0 0 259 118.827 1.739 8.666 1 U 1.9e+05 0 e 0 0 0 0 260 118.827 0.778 8.664 1 U 2.49e+05 0 e 0 0 0 0 261 126.053 8.653 8.649 1 U 1.04e+06 0 e 0 0 0 0 262 126.053 4.818 8.651 1 U 7.73e+04 0 e 0 0 0 0 263 126.053 3.625 8.647 1 U 3.83e+05 0 e 0 0 0 0 264 126.053 3.092 8.648 1 U 3.28e+04 0 e 0 0 0 0 265 126.053 2.914 8.649 1 U 1.36e+05 0 e 0 0 0 0 266 126.053 2.427 8.650 1 U 9.48e+04 0 e 0 0 0 0 267 126.053 1.745 8.646 1 U 3.74e+04 0 e 0 0 0 0 268 126.053 0.763 8.648 1 U 1.76e+05 0 e 0 0 0 0 269 110.802 7.789 7.791 1 U 1.14e+06 0 e 0 0 0 0 270 110.802 8.167 7.792 1 U 7.73e+04 0 e 0 0 0 0 271 110.802 8.325 7.791 1 U 4.7e+04 0 e 0 0 0 0 272 110.802 4.299 7.790 1 U 3.5e+05 0 e 0 0 0 0 273 110.802 2.928 7.792 1 U 2.23e+04 0 e 0 0 0 0 274 110.802 2.448 7.789 1 U 3.53e+04 0 e 0 0 0 0 275 110.802 2.213 7.789 1 U 3.66e+04 0 e 0 0 0 0 276 110.802 1.835 7.790 1 U 8.05e+04 0 e 0 0 0 0 277 110.802 1.182 7.792 1 U 7.04e+04 0 e 0 0 0 0 278 121.974 8.152 8.139 1 U 2.19e+06 0 e 0 0 0 0 279 121.974 4.516 8.130 1 U 3.46e+05 0 e 0 0 0 0 280 121.974 4.121 8.131 1 U 1.84e+05 0 e 0 0 0 0 281 121.974 2.987 8.132 1 U 6.84e+04 0 e 0 0 0 0 282 121.974 2.881 8.131 1 U 7.3e+04 0 e 0 0 0 0 283 121.974 1.657 8.129 1 U 1.86e+05 0 e 0 0 0 0 284 121.974 1.367 8.131 1 U 4.21e+04 0 e 0 0 0 0 285 121.974 1.147 8.132 1 U 9.56e+04 0 e 0 0 0 0 286 121.974 1.009 8.131 1 U 5.04e+04 0 e 0 0 0 0 287 121.055 8.149 8.165 1 U 3.92e+06 0 e 0 0 0 0 288 121.055 4.572 8.164 1 U 3.12e+05 0 e 0 0 0 0 289 121.055 4.332 8.164 1 U 1.49e+05 0 e 0 0 0 0 290 121.055 2.673 8.163 1 U 1.16e+05 0 e 0 0 0 0 291 121.055 1.390 8.164 1 U 6.75e+04 0 e 0 0 0 0 292 121.055 1.704 8.166 1 U 1.41e+05 0 e 0 0 0 0 293 121.055 1.809 8.164 1 U 1.05e+05 0 e 0 0 0 0 294 127.210 8.011 8.004 1 U 5.34e+06 0 e 0 0 0 0 295 127.210 4.358 8.006 1 U 2.6e+05 0 e 0 0 0 0 296 127.210 4.088 8.009 1 U 8.65e+04 0 e 0 0 0 0 297 127.210 1.882 8.007 1 U 1.04e+05 0 e 0 0 0 0 298 128.412 1.594 9.004 1 U 4.74e+04 0 e 0 0 0 0 299 110.901 4.632 8.454 1 U 6.21e+04 0 e 0 0 0 0 300 110.901 8.004 8.452 1 U 3.88e+04 0 e 0 0 0 0 301 128.412 8.555 9.003 1 U 3.84e+04 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . aliased 1823.071 Hz . . . 60.777 . . 30623 2 2 . . H 1 H . aliased 6597.013 Hz . . . 4.811 . . 30623 2 3 . . H 1 HN . aliased 7196.833 Hz . . . 4.811 . . 30623 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 30623 _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 11 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 C #INAME 2 h #INAME 3 H #CYANAFORMAT ChH 1 56.725 4.163 4.160 1 U 2.46e+05 0 e 0 0 0 0 2 56.725 1.627 4.158 1 U 1.54e+04 0 e 0 0 0 0 3 56.725 1.159 4.153 1 U 9.17e+03 0 e 0 0 0 0 4 56.725 8.079 4.158 1 U 1.63e+04 0 e 0 0 0 0 5 32.707 1.625 1.621 1 U 2.34e+05 0 e 0 0 0 0 6 32.707 1.191 1.621 1 U 1.03e+04 0 e 0 0 0 0 7 32.707 4.168 1.614 1 U 1.06e+04 0 e 0 0 0 0 8 29.093 1.563 1.564 1 U 3.53e+05 0 e 0 0 0 0 9 29.093 1.206 1.564 1 U 7.59e+03 0 e 0 0 0 0 10 42.152 2.916 2.913 1 U 7.83e+05 0 e 0 0 0 0 11 42.152 1.554 2.908 1 U 4.71e+03 0 e 0 0 0 0 12 57.699 4.512 4.509 1 U 7.39e+04 0 e 0 0 0 0 13 57.699 3.014 4.512 1 U 8.49e+03 0 e 0 0 0 0 14 57.699 2.877 4.509 1 U 1.06e+04 0 e 0 0 0 0 15 57.699 7.048 4.512 1 U 1.19e+04 0 e 0 0 0 0 16 57.699 8.117 4.518 1 U 1.44e+04 0 e 0 0 0 0 17 57.699 7.216 4.509 1 U 4.27e+03 0 e 0 0 0 0 18 38.635 3.011 3.018 1 U 6.24e+04 0 e 0 0 0 0 19 38.635 2.877 3.020 1 U 5.28e+04 0 e 0 0 0 0 20 38.635 2.877 2.893 1 U 9.88e+04 0 e 0 0 0 0 21 38.635 3.004 2.891 1 U 5.3e+04 0 e 0 0 0 0 22 38.635 4.506 3.018 1 U 4.56e+03 0 e 0 0 0 0 23 38.635 4.509 2.897 1 U 4.97e+03 0 e 0 0 0 0 24 38.635 7.051 3.020 1 U 7.73e+03 0 e 0 0 0 0 25 38.635 7.051 2.893 1 U 9.18e+03 0 e 0 0 0 0 26 38.635 8.079 3.020 1 U 6.15e+03 0 e 0 0 0 0 27 38.635 8.079 2.884 1 U 6.74e+03 0 e 0 0 0 0 28 56.674 4.125 4.118 1 U 1.9e+05 0 e 0 0 0 0 29 56.674 1.678 4.124 1 U 1.34e+04 0 e 0 0 0 0 30 56.674 1.411 4.127 1 U 5.26e+03 0 e 0 0 0 0 31 56.674 1.027 4.116 1 U 4.7e+03 0 e 0 0 0 0 32 56.674 8.121 4.122 1 U 7.37e+03 0 e 0 0 0 0 33 56.674 8.289 4.120 1 U 9.12e+03 0 e 0 0 0 0 34 32.505 1.627 1.651 1 U 1.01e+05 0 e 0 0 0 0 35 32.505 1.157 1.653 1 U 6.08e+03 0 e 0 0 0 0 36 32.505 4.125 1.653 1 U 6.53e+03 0 e 0 0 0 0 37 29.232 1.411 1.414 1 U 9.73e+04 0 e 0 0 0 0 38 29.232 1.160 1.414 1 U 1.46e+04 0 e 0 0 0 0 39 29.232 1.018 1.414 1 U 6.24e+03 0 e 0 0 0 0 40 29.232 1.671 1.418 1 U 2.41e+04 0 e 0 0 0 0 41 29.232 2.833 1.412 1 U 6.03e+03 0 e 0 0 0 0 42 42.276 2.852 2.849 1 U 2.44e+05 0 e 0 0 0 0 43 42.276 1.411 2.861 1 U 1.1e+04 0 e 0 0 0 0 44 42.276 1.160 2.851 1 U 6.45e+03 0 e 0 0 0 0 45 42.276 4.030 2.849 1 U 4.26e+03 0 e 0 0 0 0 46 61.888 4.382 4.387 1 U 1.15e+05 0 e 0 0 0 0 47 61.888 4.220 4.389 1 U 1.54e+04 0 e 0 0 0 0 48 61.888 1.154 4.389 1 U 2.55e+04 0 e 0 0 0 0 49 61.888 8.168 4.389 1 U 1.22e+04 0 e 0 0 0 0 50 61.888 0.808 4.387 1 U 4.91e+03 0 e 0 0 0 0 51 70.397 4.214 4.226 1 U 1.11e+05 0 e 0 0 0 0 52 70.397 4.382 4.226 1 U 1.43e+04 0 e 0 0 0 0 53 70.397 1.157 4.224 1 U 3.47e+04 0 e 0 0 0 0 54 21.852 1.157 1.160 1 U 6.02e+05 0 e 0 0 0 0 55 21.852 4.214 1.158 1 U 1.23e+04 0 e 0 0 0 0 56 21.852 4.379 1.158 1 U 9.25e+03 0 e 0 0 0 0 57 55.512 4.547 4.548 1 U 3.87e+04 0 e 0 0 0 0 58 55.512 1.928 4.541 1 U 6.12e+03 0 e 0 0 0 0 59 55.512 1.484 4.539 1 U 6.64e+03 0 e 0 0 0 0 60 55.512 1.675 4.541 1 U 4.86e+03 0 e 0 0 0 0 61 55.512 8.375 4.539 1 U 1.79e+04 0 e 0 0 0 0 62 34.513 1.957 1.958 1 U 1.9e+04 0 e 0 0 0 0 63 34.513 1.878 1.877 1 U 1.48e+04 0 e 0 0 0 0 64 34.513 1.957 1.879 1 U 1.76e+04 0 e 0 0 0 0 65 34.513 1.887 1.953 1 U 2.45e+04 0 e 0 0 0 0 66 34.513 1.481 1.962 1 U 5.08e+03 0 e 0 0 0 0 67 34.513 1.490 1.877 1 U 3.97e+03 0 e 0 0 0 0 68 34.513 8.165 1.956 1 U 3.57e+03 0 e 0 0 0 0 69 34.513 8.378 1.867 1 U 3.2e+03 0 e 0 0 0 0 70 29.318 1.690 1.691 1 U 4.56e+05 0 e 0 0 0 0 71 42.228 1.671 2.950 1 U 5.22e+03 0 e 0 0 0 0 72 42.228 2.957 2.954 1 U 9.31e+05 0 e 0 0 0 0 73 24.880 1.516 1.518 1 U 4.08e+04 0 e 0 0 0 0 74 24.880 1.471 1.469 1 U 4.43e+04 0 e 0 0 0 0 75 24.880 1.513 1.469 1 U 4.44e+04 0 e 0 0 0 0 76 24.880 1.478 1.515 1 U 3.48e+04 0 e 0 0 0 0 77 24.880 1.668 1.515 1 U 2.14e+04 0 e 0 0 0 0 78 24.880 1.668 1.471 1 U 2.94e+04 0 e 0 0 0 0 79 55.603 4.207 4.198 1 U 3.91e+04 0 e 0 0 0 0 80 55.603 1.589 4.207 1 U 6.98e+03 0 e 0 0 0 0 81 55.603 1.754 4.205 1 U 2.08e+04 0 e 0 0 0 0 82 55.603 1.503 4.203 1 U 8.23e+03 0 e 0 0 0 0 83 55.603 0.859 4.201 1 U 1.53e+04 0 e 0 0 0 0 84 55.603 0.786 4.203 1 U 7.9e+03 0 e 0 0 0 0 85 55.603 9.006 4.205 1 U 1.47e+04 0 e 0 0 0 0 86 55.603 8.676 4.205 1 U 3.45e+03 0 e 0 0 0 0 87 55.603 8.375 4.207 1 U 4.3e+03 0 e 0 0 0 0 88 42.782 1.589 1.598 1 U 5.9e+04 0 e 0 0 0 0 89 42.782 1.500 1.598 1 U 3.53e+04 0 e 0 0 0 0 90 42.782 1.497 1.503 1 U 3.8e+04 0 e 0 0 0 0 91 42.782 1.589 1.507 1 U 3.69e+04 0 e 0 0 0 0 92 42.782 1.754 1.602 1 U 1.32e+04 0 e 0 0 0 0 93 42.782 1.751 1.509 1 U 1.07e+04 0 e 0 0 0 0 94 42.782 0.827 1.602 1 U 9.95e+03 0 e 0 0 0 0 95 42.782 0.824 1.501 1 U 7.75e+03 0 e 0 0 0 0 96 42.782 8.375 1.606 1 U 4.82e+03 0 e 0 0 0 0 97 42.782 8.371 1.511 1 U 6.67e+03 0 e 0 0 0 0 98 25.115 0.802 0.807 1 U 2.31e+05 0 e 0 0 0 0 99 25.115 1.497 0.805 1 U 5.89e+03 0 e 0 0 0 0 100 25.115 1.459 0.805 1 U 5.22e+03 0 e 0 0 0 0 101 25.115 1.582 0.805 1 U 4.12e+03 0 e 0 0 0 0 102 23.518 0.862 0.864 1 U 6.54e+05 0 e 0 0 0 0 103 23.518 1.589 0.868 1 U 5.42e+03 0 e 0 0 0 0 104 23.518 1.754 0.868 1 U 1.17e+04 0 e 0 0 0 0 105 23.518 3.087 0.862 1 U 4.48e+03 0 e 0 0 0 0 106 23.518 4.201 0.868 1 U 7.04e+03 0 e 0 0 0 0 107 23.518 9.022 0.864 1 U 3.81e+03 0 e 0 0 0 0 108 26.316 1.760 1.752 1 U 4.01e+04 0 e 0 0 0 0 109 26.316 1.598 1.752 1 U 1.39e+04 0 e 0 0 0 0 110 26.316 1.497 1.750 1 U 1.05e+04 0 e 0 0 0 0 111 26.316 0.846 1.750 1 U 5.05e+03 0 e 0 0 0 0 112 31.829 3.319 3.316 1 U 1.18e+04 0 e 0 0 0 0 113 31.829 3.173 3.316 1 U 1.33e+04 0 e 0 0 0 0 114 31.829 3.173 3.172 1 U 1.48e+04 0 e 0 0 0 0 115 31.829 3.312 3.176 1 U 1.26e+04 0 e 0 0 0 0 116 31.829 6.829 3.316 1 U 9.97e+03 0 e 0 0 0 0 117 31.829 6.829 3.172 1 U 9.99e+03 0 e 0 0 0 0 118 31.829 9.003 3.329 1 U 4.2e+03 0 e 0 0 0 0 119 31.829 9.006 3.176 1 U 5.81e+03 0 e 0 0 0 0 120 58.960 4.042 4.040 1 U 1.28e+05 0 e 0 0 0 0 121 58.960 1.808 4.044 1 U 1.48e+04 0 e 0 0 0 0 122 58.960 1.760 4.042 1 U 1.59e+04 0 e 0 0 0 0 123 58.960 1.456 4.044 1 U 1.63e+04 0 e 0 0 0 0 124 58.960 8.549 4.042 1 U 7.47e+03 0 e 0 0 0 0 125 31.816 1.827 1.824 1 U 2.86e+04 0 e 0 0 0 0 126 31.816 1.770 1.772 1 U 3.96e+04 0 e 0 0 0 0 127 31.816 1.770 1.822 1 U 4.07e+04 0 e 0 0 0 0 128 31.816 1.833 1.776 1 U 2.4e+04 0 e 0 0 0 0 129 31.816 1.440 1.824 1 U 4.13e+03 0 e 0 0 0 0 130 31.816 1.433 1.774 1 U 4.1e+03 0 e 0 0 0 0 131 31.816 1.290 1.772 1 U 4.34e+03 0 e 0 0 0 0 132 31.816 1.290 1.816 1 U 4.45e+03 0 e 0 0 0 0 133 31.816 4.039 1.820 1 U 1.08e+04 0 e 0 0 0 0 134 31.816 4.036 1.774 1 U 1e+04 0 e 0 0 0 0 135 31.816 8.549 1.831 1 U 5.34e+03 0 e 0 0 0 0 136 31.816 8.549 1.769 1 U 6.01e+03 0 e 0 0 0 0 137 29.212 1.621 1.619 1 U 2.78e+05 0 e 0 0 0 0 138 29.212 1.287 1.617 1 U 1.25e+04 0 e 0 0 0 0 139 29.212 2.960 1.617 1 U 7.77e+03 0 e 0 0 0 0 140 56.076 4.642 4.636 1 U 2.18e+04 0 e 0 0 0 0 141 56.076 2.630 4.634 1 U 8.1e+03 0 e 0 0 0 0 142 56.076 2.528 4.634 1 U 9.38e+03 0 e 0 0 0 0 143 56.076 1.417 4.634 1 U 5.94e+03 0 e 0 0 0 0 144 56.076 8.467 4.641 1 U 7.71e+03 0 e 0 0 0 0 145 38.304 2.655 2.647 1 U 2.78e+04 0 e 0 0 0 0 146 38.304 2.531 2.645 1 U 2.45e+04 0 e 0 0 0 0 147 38.304 2.528 2.537 1 U 2.54e+04 0 e 0 0 0 0 148 38.304 2.649 2.537 1 U 2.06e+04 0 e 0 0 0 0 149 38.304 2.874 2.662 1 U 4.66e+03 0 e 0 0 0 0 150 38.304 2.877 2.533 1 U 3.63e+03 0 e 0 0 0 0 151 38.304 7.432 2.645 1 U 6.61e+03 0 e 0 0 0 0 152 38.304 7.432 2.542 1 U 4.4e+03 0 e 0 0 0 0 153 38.304 8.333 2.650 1 U 4.83e+03 0 e 0 0 0 0 154 38.304 8.333 2.544 1 U 4.68e+03 0 e 0 0 0 0 155 58.091 4.506 4.503 1 U 8.55e+04 0 e 0 0 0 0 156 58.091 3.357 4.493 1 U 8.22e+03 0 e 0 0 0 0 157 58.091 2.627 4.488 1 U 7.16e+03 0 e 0 0 0 0 158 58.091 7.054 4.503 1 U 1.21e+04 0 e 0 0 0 0 159 58.091 8.092 4.501 1 U 1.21e+04 0 e 0 0 0 0 160 58.091 7.226 4.503 1 U 6.61e+03 0 e 0 0 0 0 161 40.130 3.369 3.375 1 U 3.05e+04 0 e 0 0 0 0 162 40.130 2.627 3.369 1 U 2.14e+04 0 e 0 0 0 0 163 40.130 2.627 2.637 1 U 1.94e+04 0 e 0 0 0 0 164 40.130 3.363 2.635 1 U 1.92e+04 0 e 0 0 0 0 165 40.130 1.840 3.363 1 U 4.11e+03 0 e 0 0 0 0 166 40.130 4.471 2.635 1 U 3.66e+03 0 e 0 0 0 0 167 40.130 7.083 3.373 1 U 7.69e+03 0 e 0 0 0 0 168 40.130 7.086 2.637 1 U 6.45e+03 0 e 0 0 0 0 169 40.130 8.063 3.373 1 U 3.59e+03 0 e 0 0 0 0 170 40.130 8.070 2.643 1 U 4.21e+03 0 e 0 0 0 0 171 51.606 4.382 4.378 1 U 7.72e+04 0 e 0 0 0 0 172 51.606 1.459 4.378 1 U 2.54e+04 0 e 0 0 0 0 173 51.606 0.805 4.376 1 U 6.38e+03 0 e 0 0 0 0 174 51.606 7.222 4.380 1 U 7.59e+03 0 e 0 0 0 0 175 51.606 8.422 4.378 1 U 7.72e+03 0 e 0 0 0 0 176 19.913 1.452 1.454 1 U 1.89e+05 0 e 0 0 0 0 177 19.913 4.039 1.448 1 U 5.06e+03 0 e 0 0 0 0 178 19.913 4.382 1.446 1 U 6.25e+03 0 e 0 0 0 0 179 19.913 7.219 1.452 1 U 5.56e+03 0 e 0 0 0 0 180 58.442 4.115 4.110 1 U 2.39e+05 0 e 0 0 0 0 181 58.442 1.817 4.107 1 U 1.05e+04 0 e 0 0 0 0 182 58.442 1.763 4.103 1 U 9.54e+03 0 e 0 0 0 0 183 58.442 1.589 4.099 1 U 6.59e+03 0 e 0 0 0 0 184 58.442 1.716 4.103 1 U 9.26e+03 0 e 0 0 0 0 185 58.442 8.413 4.112 1 U 5.72e+03 0 e 0 0 0 0 186 29.599 1.763 1.778 1 U 2.95e+04 0 e 0 0 0 0 187 29.599 1.817 1.772 1 U 3.05e+04 0 e 0 0 0 0 188 29.599 1.840 1.827 1 U 874 0 e 0 0 0 0 189 29.599 1.757 1.824 1 U 3.3e+04 0 e 0 0 0 0 190 29.599 1.595 1.827 1 U 1.76e+04 0 e 0 0 0 0 191 29.599 1.589 1.776 1 U 2.07e+04 0 e 0 0 0 0 192 29.599 1.700 1.824 1 U 2.19e+04 0 e 0 0 0 0 193 29.599 1.697 1.780 1 U 2.08e+04 0 e 0 0 0 0 194 43.324 3.217 3.219 1 U 4.43e+05 0 e 0 0 0 0 195 43.324 1.805 3.215 1 U 6.03e+03 0 e 0 0 0 0 196 43.324 1.586 3.212 1 U 8.05e+03 0 e 0 0 0 0 197 43.324 1.757 3.215 1 U 6.25e+03 0 e 0 0 0 0 198 43.324 1.659 3.215 1 U 6.09e+03 0 e 0 0 0 0 199 27.086 1.582 1.600 1 U 1.29e+05 0 e 0 0 0 0 200 27.086 1.713 1.606 1 U 3.94e+04 0 e 0 0 0 0 201 27.086 1.716 1.716 1 U 6.43e+04 0 e 0 0 0 0 202 27.086 1.592 1.706 1 U 4e+04 0 e 0 0 0 0 203 27.086 1.840 1.604 1 U 1.72e+04 0 e 0 0 0 0 204 27.086 1.843 1.714 1 U 1.56e+04 0 e 0 0 0 0 205 27.086 1.773 1.714 1 U 3.45e+04 0 e 0 0 0 0 206 27.086 1.779 1.604 1 U 2.6e+04 0 e 0 0 0 0 207 27.086 3.217 1.712 1 U 5.71e+03 0 e 0 0 0 0 208 27.086 3.220 1.606 1 U 4.99e+03 0 e 0 0 0 0 209 45.262 4.096 4.095 1 U 3.3e+04 0 e 0 0 0 0 210 45.262 3.763 3.769 1 U 3.6e+04 0 e 0 0 0 0 211 45.262 4.096 3.765 1 U 3.28e+04 0 e 0 0 0 0 212 45.262 3.766 4.103 1 U 2.93e+04 0 e 0 0 0 0 213 45.262 8.381 4.156 1 U 5.68e+03 0 e 0 0 0 0 214 45.262 8.378 3.739 1 U 8.87e+03 0 e 0 0 0 0 215 45.262 8.470 3.737 1 U 5.48e+03 0 e 0 0 0 0 216 45.262 8.463 4.158 1 U 4.22e+03 0 e 0 0 0 0 217 44.514 3.734 4.162 1 U 2.26e+04 0 e 0 0 0 0 218 44.514 3.728 3.729 1 U 2.8e+04 0 e 0 0 0 0 219 44.514 4.160 3.731 1 U 2.05e+04 0 e 0 0 0 0 220 44.514 4.156 4.165 1 U 2.07e+04 0 e 0 0 0 0 221 44.514 8.378 4.160 1 U 8.21e+03 0 e 0 0 0 0 222 44.514 8.470 4.158 1 U 4.93e+03 0 e 0 0 0 0 223 44.514 8.378 3.737 1 U 1.15e+04 0 e 0 0 0 0 224 44.514 8.467 3.733 1 U 5.78e+03 0 e 0 0 0 0 225 62.854 4.166 4.169 1 U 1.28e+05 0 e 0 0 0 0 226 62.854 4.302 4.171 1 U 1.85e+04 0 e 0 0 0 0 227 62.854 8.486 4.173 1 U 6.98e+03 0 e 0 0 0 0 228 62.854 1.284 4.175 1 U 1.84e+04 0 e 0 0 0 0 229 70.135 4.299 4.296 1 U 2.25e+05 0 e 0 0 0 0 230 70.135 4.176 4.298 1 U 2.23e+04 0 e 0 0 0 0 231 70.135 8.168 4.296 1 U 4.67e+03 0 e 0 0 0 0 232 70.135 1.294 4.292 1 U 2.68e+04 0 e 0 0 0 0 233 21.879 1.297 1.302 1 U 3.75e+05 0 e 0 0 0 0 234 21.879 1.189 1.304 1 U 4.72e+04 0 e 0 0 0 0 235 21.879 4.172 1.306 1 U 1.13e+04 0 e 0 0 0 0 236 21.879 4.299 1.304 1 U 1.41e+04 0 e 0 0 0 0 237 21.879 8.470 1.306 1 U 6.01e+03 0 e 0 0 0 0 238 45.457 3.868 3.877 1 U 8.9e+04 0 e 0 0 0 0 239 45.457 3.090 3.879 1 U 4.03e+04 0 e 0 0 0 0 240 45.457 7.308 3.887 1 U 4.02e+03 0 e 0 0 0 0 241 45.457 8.511 3.883 1 U 1.35e+04 0 e 0 0 0 0 242 56.788 4.385 4.389 1 U 8e+04 0 e 0 0 0 0 243 56.788 2.874 4.385 1 U 1.42e+04 0 e 0 0 0 0 244 56.788 2.627 4.387 1 U 7.06e+03 0 e 0 0 0 0 245 56.788 7.041 4.393 1 U 5.87e+03 0 e 0 0 0 0 246 56.788 8.206 4.391 1 U 2.15e+04 0 e 0 0 0 0 247 45.457 3.874 3.105 1 U 3.85e+04 0 e 0 0 0 0 248 45.457 3.090 3.100 1 U 3.2e+04 0 e 0 0 0 0 249 45.457 8.501 3.105 1 U 1.14e+04 0 e 0 0 0 0 250 41.149 2.881 2.876 1 U 5.06e+04 0 e 0 0 0 0 251 41.149 2.639 2.878 1 U 3.12e+04 0 e 0 0 0 0 252 41.149 2.636 2.647 1 U 4.72e+04 0 e 0 0 0 0 253 41.149 2.874 2.645 1 U 4.23e+04 0 e 0 0 0 0 254 41.149 4.382 2.876 1 U 5.55e+03 0 e 0 0 0 0 255 41.149 4.382 2.650 1 U 4.56e+03 0 e 0 0 0 0 256 41.149 7.051 2.643 1 U 7.97e+03 0 e 0 0 0 0 257 41.149 7.041 2.870 1 U 3.97e+03 0 e 0 0 0 0 258 41.149 7.308 2.872 1 U 3.82e+03 0 e 0 0 0 0 259 32.536 2.842 2.859 1 U 1.96e+04 0 e 0 0 0 0 260 32.536 2.446 2.857 1 U 2.11e+04 0 e 0 0 0 0 261 32.536 2.446 2.457 1 U 2.09e+04 0 e 0 0 0 0 262 32.536 2.846 2.459 1 U 1.78e+04 0 e 0 0 0 0 263 32.536 8.117 2.859 1 U 5.47e+03 0 e 0 0 0 0 264 32.536 8.209 2.859 1 U 6.86e+03 0 e 0 0 0 0 265 32.536 8.213 2.466 1 U 4.61e+03 0 e 0 0 0 0 266 32.536 7.435 2.451 1 U 4.16e+03 0 e 0 0 0 0 267 32.536 7.134 2.868 1 U 3.41e+03 0 e 0 0 0 0 268 31.825 3.734 3.318 1 U 4.19e+03 0 e 0 0 0 0 269 31.825 7.092 3.310 1 U 3.74e+03 0 e 0 0 0 0 270 63.771 4.207 4.205 1 U 8.98e+04 0 e 0 0 0 0 271 63.771 2.230 4.205 1 U 1.5e+04 0 e 0 0 0 0 272 63.771 1.595 4.201 1 U 1.03e+04 0 e 0 0 0 0 273 63.771 7.257 4.196 1 U 1.07e+04 0 e 0 0 0 0 274 32.094 1.589 1.619 1 U 4.07e+04 0 e 0 0 0 0 275 32.094 2.217 1.611 1 U 2.14e+04 0 e 0 0 0 0 276 32.094 2.220 2.220 1 U 9.31e+04 0 e 0 0 0 0 277 32.094 1.589 2.220 1 U 2.12e+04 0 e 0 0 0 0 278 32.094 1.329 2.220 1 U 4.56e+03 0 e 0 0 0 0 279 32.094 1.329 1.617 1 U 7.95e+03 0 e 0 0 0 0 280 32.094 4.172 1.611 1 U 4.61e+03 0 e 0 0 0 0 281 32.094 4.195 2.214 1 U 8.63e+03 0 e 0 0 0 0 282 32.094 4.302 2.220 1 U 7.28e+03 0 e 0 0 0 0 283 51.661 3.912 3.919 1 U 3.02e+04 0 e 0 0 0 0 284 51.661 3.525 3.921 1 U 3.05e+04 0 e 0 0 0 0 285 51.661 3.522 3.530 1 U 3.84e+04 0 e 0 0 0 0 286 51.661 3.909 3.526 1 U 2.93e+04 0 e 0 0 0 0 287 51.661 1.862 3.921 1 U 7.2e+03 0 e 0 0 0 0 288 51.661 1.325 3.928 1 U 6.54e+03 0 e 0 0 0 0 289 51.661 1.325 3.526 1 U 8.43e+03 0 e 0 0 0 0 290 51.661 1.862 3.532 1 U 8.26e+03 0 e 0 0 0 0 291 51.661 7.435 3.523 1 U 5.64e+03 0 e 0 0 0 0 292 51.661 7.645 3.917 1 U 4.4e+03 0 e 0 0 0 0 293 51.661 8.165 3.925 1 U 3.6e+03 0 e 0 0 0 0 294 26.285 1.855 1.869 1 U 5.8e+04 0 e 0 0 0 0 295 26.285 1.329 1.871 1 U 2.45e+04 0 e 0 0 0 0 296 26.285 1.332 1.329 1 U 2.8e+04 0 e 0 0 0 0 297 26.285 1.865 1.329 1 U 1.89e+04 0 e 0 0 0 0 298 26.285 2.217 1.875 1 U 7.4e+03 0 e 0 0 0 0 299 26.285 2.205 1.325 1 U 3.55e+03 0 e 0 0 0 0 300 26.285 3.522 1.871 1 U 5.55e+03 0 e 0 0 0 0 301 26.285 3.909 1.871 1 U 4.56e+03 0 e 0 0 0 0 302 26.285 3.909 1.321 1 U 3.99e+03 0 e 0 0 0 0 303 59.010 4.483 4.474 1 U 7.77e+04 0 e 0 0 0 0 304 59.010 2.960 4.476 1 U 1.49e+04 0 e 0 0 0 0 305 59.010 2.912 4.474 1 U 1.46e+04 0 e 0 0 0 0 306 59.010 3.265 4.476 1 U 4.31e+03 0 e 0 0 0 0 307 59.010 2.608 4.486 1 U 5.19e+03 0 e 0 0 0 0 308 59.010 8.159 4.480 1 U 5.63e+03 0 e 0 0 0 0 309 59.010 7.305 4.488 1 U 1.09e+04 0 e 0 0 0 0 310 59.010 7.232 4.488 1 U 4.88e+03 0 e 0 0 0 0 311 59.010 7.083 4.493 1 U 4.7e+03 0 e 0 0 0 0 312 38.040 2.925 2.935 1 U 7.68e+04 0 e 0 0 0 0 313 38.040 3.747 2.939 1 U 7.12e+03 0 e 0 0 0 0 314 38.040 2.582 2.933 1 U 4.46e+03 0 e 0 0 0 0 315 38.040 4.474 2.948 1 U 6.84e+03 0 e 0 0 0 0 316 38.040 7.295 2.944 1 U 8.83e+03 0 e 0 0 0 0 317 38.040 8.159 2.942 1 U 9.74e+03 0 e 0 0 0 0 318 47.381 3.998 4.012 1 U 1.41e+05 0 e 0 0 0 0 319 47.381 1.681 4.012 1 U 4.73e+03 0 e 0 0 0 0 320 47.381 7.645 4.012 1 U 3.02e+04 0 e 0 0 0 0 321 47.381 8.044 4.016 1 U 6.14e+03 0 e 0 0 0 0 322 47.381 8.117 4.016 1 U 6.98e+03 0 e 0 0 0 0 323 47.381 8.851 4.014 1 U 2.19e+04 0 e 0 0 0 0 324 56.546 4.220 4.228 1 U 1.69e+05 0 e 0 0 0 0 325 56.546 1.757 4.228 1 U 1.49e+04 0 e 0 0 0 0 326 56.546 1.678 4.228 1 U 1.75e+04 0 e 0 0 0 0 327 56.546 0.932 4.226 1 U 2.07e+04 0 e 0 0 0 0 328 56.546 8.041 4.228 1 U 5.01e+03 0 e 0 0 0 0 329 56.546 7.391 4.224 1 U 3.68e+03 0 e 0 0 0 0 330 56.546 8.987 4.234 1 U 3.95e+03 0 e 0 0 0 0 331 41.919 1.744 1.738 1 U 2.31e+04 0 e 0 0 0 0 332 41.919 1.671 1.664 1 U 2.95e+04 0 e 0 0 0 0 333 41.919 1.735 1.668 1 U 3.49e+04 0 e 0 0 0 0 334 41.919 1.678 1.742 1 U 4.04e+04 0 e 0 0 0 0 335 41.919 0.948 1.740 1 U 1.35e+04 0 e 0 0 0 0 336 41.919 0.945 1.670 1 U 1.33e+04 0 e 0 0 0 0 337 41.919 4.210 1.740 1 U 5.79e+03 0 e 0 0 0 0 338 41.919 4.207 1.681 1 U 8.26e+03 0 e 0 0 0 0 339 41.919 8.854 1.729 1 U 4.05e+03 0 e 0 0 0 0 340 41.919 8.857 1.666 1 U 4.4e+03 0 e 0 0 0 0 341 25.221 0.948 0.963 1 U 4.15e+05 0 e 0 0 0 0 342 25.221 1.154 0.967 1 U 8.42e+03 0 e 0 0 0 0 343 25.221 1.671 0.965 1 U 9.44e+03 0 e 0 0 0 0 344 25.221 1.776 0.963 1 U 5.18e+03 0 e 0 0 0 0 345 23.091 0.938 0.927 1 U 4.63e+05 0 e 0 0 0 0 346 23.091 1.665 0.929 1 U 7.36e+03 0 e 0 0 0 0 347 23.091 1.782 0.927 1 U 9.52e+03 0 e 0 0 0 0 348 23.091 4.207 0.934 1 U 1.16e+04 0 e 0 0 0 0 349 27.212 1.782 1.780 1 U 7e+04 0 e 0 0 0 0 350 27.212 0.954 1.786 1 U 5.52e+03 0 e 0 0 0 0 351 27.212 4.210 1.778 1 U 3.56e+03 0 e 0 0 0 0 352 55.389 4.337 4.330 1 U 1.38e+05 0 e 0 0 0 0 353 55.389 2.065 4.340 1 U 1.17e+04 0 e 0 0 0 0 354 55.389 1.932 4.334 1 U 7.86e+03 0 e 0 0 0 0 355 55.389 1.681 4.338 1 U 1.21e+04 0 e 0 0 0 0 356 55.389 7.394 4.344 1 U 4.75e+03 0 e 0 0 0 0 357 55.389 8.032 4.342 1 U 1.12e+04 0 e 0 0 0 0 358 29.905 2.062 2.074 1 U 3.83e+04 0 e 0 0 0 0 359 29.905 1.935 2.078 1 U 2.67e+04 0 e 0 0 0 0 360 29.905 1.922 1.937 1 U 2.83e+04 0 e 0 0 0 0 361 29.905 2.062 1.934 1 U 2.9e+04 0 e 0 0 0 0 362 29.905 1.709 2.078 1 U 1.07e+04 0 e 0 0 0 0 363 29.905 1.706 1.930 1 U 1.15e+04 0 e 0 0 0 0 364 29.905 4.341 2.070 1 U 6.46e+03 0 e 0 0 0 0 365 29.905 4.341 1.941 1 U 4.44e+03 0 e 0 0 0 0 366 29.905 8.038 2.076 1 U 5.35e+03 0 e 0 0 0 0 367 29.905 8.035 1.934 1 U 4.57e+03 0 e 0 0 0 0 368 43.225 3.261 3.259 1 U 2.36e+05 0 e 0 0 0 0 369 43.225 2.059 3.255 1 U 5.46e+03 0 e 0 0 0 0 370 43.225 1.935 3.255 1 U 6.45e+03 0 e 0 0 0 0 371 43.225 1.713 3.251 1 U 1.07e+04 0 e 0 0 0 0 372 27.548 1.719 1.729 1 U 7.84e+04 0 e 0 0 0 0 373 27.548 1.671 1.672 1 U 1.2e+05 0 e 0 0 0 0 374 27.548 1.719 1.676 1 U 6.59e+04 0 e 0 0 0 0 375 27.548 1.681 1.725 1 U 7.17e+04 0 e 0 0 0 0 376 27.548 2.059 1.729 1 U 8.4e+03 0 e 0 0 0 0 377 27.548 2.055 1.674 1 U 7.57e+03 0 e 0 0 0 0 378 27.548 3.227 1.731 1 U 6.03e+03 0 e 0 0 0 0 379 27.548 3.227 1.672 1 U 3.72e+03 0 e 0 0 0 0 380 27.548 4.337 1.731 1 U 3.41e+03 0 e 0 0 0 0 381 27.548 4.337 1.664 1 U 3.25e+03 0 e 0 0 0 0 382 27.548 8.035 1.733 1 U 3.75e+03 0 e 0 0 0 0 383 27.548 8.029 1.666 1 U 4.26e+03 0 e 0 0 0 0 384 61.627 3.750 3.752 1 U 7.48e+04 0 e 0 0 0 0 385 61.627 2.960 3.756 1 U 1.72e+04 0 e 0 0 0 0 386 61.627 2.582 3.756 1 U 7.7e+03 0 e 0 0 0 0 387 61.627 7.394 3.748 1 U 8.44e+03 0 e 0 0 0 0 388 61.627 8.555 3.754 1 U 4.09e+04 0 e 0 0 0 0 389 61.564 3.731 3.727 1 U 5.61e+04 0 e 0 0 0 0 390 61.564 3.392 3.722 1 U 7.33e+03 0 e 0 0 0 0 391 61.564 3.322 3.722 1 U 5.75e+03 0 e 0 0 0 0 392 61.564 3.147 3.727 1 U 1.06e+04 0 e 0 0 0 0 393 61.564 1.754 3.733 1 U 3.75e+03 0 e 0 0 0 0 394 61.564 1.586 3.739 1 U 3.46e+03 0 e 0 0 0 0 395 61.564 9.003 3.724 1 U 3.36e+03 0 e 0 0 0 0 396 61.564 8.549 3.720 1 U 2.92e+04 0 e 0 0 0 0 397 30.784 2.969 2.978 1 U 3.82e+04 0 e 0 0 0 0 398 30.784 2.570 2.978 1 U 2.39e+04 0 e 0 0 0 0 399 30.784 2.570 2.569 1 U 2.84e+04 0 e 0 0 0 0 400 30.784 2.973 2.569 1 U 2.8e+04 0 e 0 0 0 0 401 30.784 3.738 2.973 1 U 7.15e+03 0 e 0 0 0 0 402 30.784 3.741 2.576 1 U 4.42e+03 0 e 0 0 0 0 403 30.784 7.394 2.982 1 U 1.32e+04 0 e 0 0 0 0 404 30.784 7.397 2.576 1 U 1.2e+04 0 e 0 0 0 0 405 30.784 8.121 2.573 1 U 3.37e+03 0 e 0 0 0 0 406 57.384 4.042 4.042 1 U 1.47e+05 0 e 0 0 0 0 407 57.384 3.747 4.044 1 U 3.92e+03 0 e 0 0 0 0 408 57.384 1.630 4.042 1 U 1.21e+04 0 e 0 0 0 0 409 57.384 1.725 4.038 1 U 7.77e+03 0 e 0 0 0 0 410 57.384 6.791 4.050 1 U 3.71e+03 0 e 0 0 0 0 411 57.384 8.549 4.048 1 U 9.92e+03 0 e 0 0 0 0 412 29.731 1.617 1.619 1 U 3.04e+05 0 e 0 0 0 0 413 29.731 1.548 1.560 1 U 2.91e+05 0 e 0 0 0 0 414 29.731 1.621 1.564 1 U 5.56e+04 0 e 0 0 0 0 415 29.731 1.557 1.617 1 U 7.15e+04 0 e 0 0 0 0 416 29.731 4.033 1.571 1 U 6.37e+03 0 e 0 0 0 0 417 29.731 4.042 1.628 1 U 6.1e+03 0 e 0 0 0 0 418 29.731 8.552 1.554 1 U 3.82e+03 0 e 0 0 0 0 419 29.731 8.552 1.617 1 U 5.08e+03 0 e 0 0 0 0 420 35.986 1.725 1.736 1 U 4.89e+04 0 e 0 0 0 0 421 35.986 1.551 1.738 1 U 1.57e+04 0 e 0 0 0 0 422 35.986 4.036 1.736 1 U 4.1e+03 0 e 0 0 0 0 423 35.986 8.552 1.736 1 U 6e+03 0 e 0 0 0 0 424 39.667 3.141 3.143 1 U 3.71e+04 0 e 0 0 0 0 425 39.667 3.138 3.392 1 U 1.57e+04 0 e 0 0 0 0 426 39.667 3.388 3.140 1 U 1.23e+04 0 e 0 0 0 0 427 39.667 3.379 3.390 1 U 1.94e+04 0 e 0 0 0 0 428 39.667 3.703 3.386 1 U 2.95e+03 0 e 0 0 0 0 429 39.667 3.703 3.145 1 U 4.41e+03 0 e 0 0 0 0 430 39.667 7.441 3.384 1 U 7.21e+03 0 e 0 0 0 0 431 39.667 7.432 3.140 1 U 5.9e+03 0 e 0 0 0 0 432 39.667 7.216 3.145 1 U 3.47e+03 0 e 0 0 0 0 433 39.667 8.984 3.388 1 U 4.36e+03 0 e 0 0 0 0 434 39.667 8.981 3.143 1 U 6.12e+03 0 e 0 0 0 0 435 63.949 3.658 3.648 1 U 4.07e+04 0 e 0 0 0 0 436 63.949 1.757 3.638 1 U 4.69e+03 0 e 0 0 0 0 437 63.949 0.776 3.644 1 U 2.03e+04 0 e 0 0 0 0 438 63.949 8.651 3.646 1 U 2.59e+04 0 e 0 0 0 0 439 33.073 1.754 1.755 1 U 6.29e+04 0 e 0 0 0 0 440 33.073 0.773 1.750 1 U 1.78e+04 0 e 0 0 0 0 441 33.073 4.207 1.759 1 U 9.83e+03 0 e 0 0 0 0 442 33.073 3.649 1.763 1 U 3.4e+03 0 e 0 0 0 0 443 33.073 8.676 1.757 1 U 6.19e+03 0 e 0 0 0 0 444 22.432 0.811 0.796 1 U 1.99e+05 0 e 0 0 0 0 445 22.432 0.760 0.796 1 U 1.98e+05 0 e 0 0 0 0 446 22.432 1.167 0.798 1 U 7.01e+03 0 e 0 0 0 0 447 22.432 1.757 0.802 1 U 1.14e+04 0 e 0 0 0 0 448 22.432 1.694 0.805 1 U 4.18e+03 0 e 0 0 0 0 449 22.432 3.652 0.796 1 U 7.44e+03 0 e 0 0 0 0 450 22.432 8.670 0.796 1 U 6.84e+03 0 e 0 0 0 0 451 21.241 0.760 0.758 1 U 2.07e+05 0 e 0 0 0 0 452 21.241 0.811 0.756 1 U 3.17e+04 0 e 0 0 0 0 453 21.241 1.757 0.760 1 U 9.22e+03 0 e 0 0 0 0 454 21.241 3.652 0.758 1 U 5.62e+03 0 e 0 0 0 0 455 21.241 8.641 0.760 1 U 5.42e+03 0 e 0 0 0 0 456 29.219 2.919 2.920 1 U 4.43e+04 0 e 0 0 0 0 457 29.219 2.411 2.927 1 U 1.58e+04 0 e 0 0 0 0 458 29.219 2.420 2.427 1 U 1.72e+04 0 e 0 0 0 0 459 29.219 2.925 2.430 1 U 1.88e+04 0 e 0 0 0 0 460 29.219 8.641 2.931 1 U 5.79e+03 0 e 0 0 0 0 461 63.593 4.309 4.323 1 U 7.58e+04 0 e 0 0 0 0 462 63.593 4.509 4.321 1 U 3.66e+03 0 e 0 0 0 0 463 63.593 2.233 4.323 1 U 1.56e+04 0 e 0 0 0 0 464 63.593 1.855 4.319 1 U 1.16e+04 0 e 0 0 0 0 465 63.593 7.781 4.321 1 U 1.11e+04 0 e 0 0 0 0 466 32.129 2.227 1.873 1 U 2.38e+04 0 e 0 0 0 0 467 32.129 1.855 1.871 1 U 7.41e+04 0 e 0 0 0 0 468 3.015 1.849 2.224 1 U 1.02e+03 0 e 0 0 0 0 469 32.129 3.093 1.873 1 U 3.62e+03 0 e 0 0 0 0 470 50.167 3.084 3.098 1 U 3.51e+04 0 e 0 0 0 0 471 50.167 3.096 2.474 1 U 2.43e+04 0 e 0 0 0 0 472 50.167 2.484 2.480 1 U 2.38e+04 0 e 0 0 0 0 473 50.167 2.471 3.094 1 U 1.97e+04 0 e 0 0 0 0 474 50.167 1.846 3.100 1 U 1.33e+04 0 e 0 0 0 0 475 50.167 1.833 2.480 1 U 1.04e+04 0 e 0 0 0 0 476 50.167 0.852 3.102 1 U 5.65e+03 0 e 0 0 0 0 477 27.594 1.830 1.831 1 U 1.22e+05 0 e 0 0 0 0 478 27.594 2.211 1.829 1 U 1.05e+04 0 e 0 0 0 0 479 27.594 2.471 1.837 1 U 6.04e+03 0 e 0 0 0 0 480 27.594 3.090 1.837 1 U 7.77e+03 0 e 0 0 0 0 481 61.632 4.293 4.289 1 U 1.81e+05 0 e 0 0 0 0 482 61.632 1.198 4.287 1 U 2.08e+04 0 e 0 0 0 0 483 61.632 7.781 4.294 1 U 5.68e+03 0 e 0 0 0 0 484 61.632 8.165 4.292 1 U 1.33e+04 0 e 0 0 0 0 485 61.632 8.854 4.296 1 U 3.95e+03 0 e 0 0 0 0 486 69.748 4.299 4.306 1 U 2.12e+05 0 e 0 0 0 0 487 69.748 1.195 4.304 1 U 2.79e+04 0 e 0 0 0 0 488 69.748 8.162 4.306 1 U 5.95e+03 0 e 0 0 0 0 489 21.696 1.198 1.196 1 U 8.65e+05 0 e 0 0 0 0 490 21.696 4.299 1.196 1 U 2.21e+04 0 e 0 0 0 0 491 21.696 7.778 1.190 1 U 3.85e+03 0 e 0 0 0 0 492 54.694 4.591 4.590 1 U 6.52e+04 0 e 0 0 0 0 493 54.694 8.162 4.584 1 U 2.42e+04 0 e 0 0 0 0 494 54.694 2.709 4.588 1 U 2.51e+04 0 e 0 0 0 0 495 41.032 2.703 2.696 1 U 3.39e+05 0 e 0 0 0 0 496 41.032 2.877 2.690 1 U 1.19e+04 0 e 0 0 0 0 497 41.032 4.591 2.696 1 U 5.55e+03 0 e 0 0 0 0 498 41.032 8.168 2.703 1 U 1.37e+04 0 e 0 0 0 0 499 55.961 4.350 4.359 1 U 2.52e+05 0 e 0 0 0 0 500 55.961 8.159 4.359 1 U 8.1e+03 0 e 0 0 0 0 501 55.961 8.016 4.359 1 U 1.12e+04 0 e 0 0 0 0 502 55.961 1.897 4.363 1 U 5.62e+03 0 e 0 0 0 0 503 55.961 1.716 4.359 1 U 1.01e+04 0 e 0 0 0 0 504 33.218 1.852 1.869 1 U 5.32e+04 0 e 0 0 0 0 505 33.218 1.713 1.867 1 U 5.89e+04 0 e 0 0 0 0 506 33.218 1.716 1.727 1 U 1.18e+05 0 e 0 0 0 0 507 33.218 1.849 1.727 1 U 5.35e+04 0 e 0 0 0 0 508 33.218 1.414 1.867 1 U 8.25e+03 0 e 0 0 0 0 509 33.218 1.414 1.725 1 U 9.67e+03 0 e 0 0 0 0 510 29.012 1.671 1.668 1 U 5e+05 0 e 0 0 0 0 511 29.012 1.414 1.672 1 U 7.78e+04 0 e 0 0 0 0 512 42.167 2.985 2.990 1 U 6.5e+05 0 e 0 0 0 0 513 42.167 1.614 2.982 1 U 6.71e+03 0 e 0 0 0 0 514 42.167 1.417 2.986 1 U 4.04e+03 0 e 0 0 0 0 515 42.167 3.217 2.986 1 U 4.83e+03 0 e 0 0 0 0 516 24.497 1.411 1.418 1 U 2.85e+05 0 e 0 0 0 0 517 24.497 1.668 1.422 1 U 5.04e+04 0 e 0 0 0 0 518 24.497 1.843 1.427 1 U 7.46e+03 0 e 0 0 0 0 519 58.149 4.090 4.101 1 U 4.07e+05 0 e 0 0 0 0 520 58.149 8.413 4.114 1 U 4.49e+03 0 e 0 0 0 0 521 58.149 1.811 4.107 1 U 7.39e+03 0 e 0 0 0 0 522 58.149 1.719 4.107 1 U 8e+03 0 e 0 0 0 0 523 58.149 1.589 4.101 1 U 6.13e+03 0 e 0 0 0 0 524 31.020 2.027 2.040 1 U 7.63e+04 0 e 0 0 0 0 525 31.020 1.894 2.042 1 U 5.78e+04 0 e 0 0 0 0 526 31.020 1.887 1.892 1 U 1.04e+05 0 e 0 0 0 0 527 31.020 2.024 1.892 1 U 5.26e+04 0 e 0 0 0 0 528 31.020 2.195 2.036 1 U 1.76e+04 0 e 0 0 0 0 529 31.020 2.201 1.896 1 U 1.65e+04 0 e 0 0 0 0 530 36.595 2.198 2.214 1 U 3.1e+05 0 e 0 0 0 0 531 36.595 2.030 2.207 1 U 3.43e+04 0 e 0 0 0 0 532 36.595 1.890 2.205 1 U 6.71e+03 0 e 0 0 0 0 533 23.517 1.488 0.870 1 U 8.46e+03 0 e 0 0 0 0 534 25.115 1.760 0.803 1 U 4.18e+03 0 e 0 0 0 0 535 40.130 0.852 2.644 1 U 4.05e+03 0 e 0 0 0 0 536 33.288 1.709 1.861 1 U 5.7e+04 0 e 0 0 0 0 537 33.288 1.713 1.720 1 U 1.15e+05 0 e 0 0 0 0 538 33.288 1.849 1.728 1 U 5.35e+04 0 e 0 0 0 0 539 33.288 1.852 1.870 1 U 5.32e+04 0 e 0 0 0 0 540 33.288 1.417 1.868 1 U 8.25e+03 0 e 0 0 0 0 541 33.288 1.411 1.720 1 U 9.73e+03 0 e 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 . . C 13 C . folded 5300.119 Hz . . . 67.172 . . 30623 3 2 . . H 1 H . folded 6599.571 Hz . . . 4.811 . . 30623 3 3 . . H 1 H . folded 7796.511 Hz . . . 4.811 . . 30623 3 stop_ save_