data_34459 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34459 _Entry.Title ; P. falciparum essential light chain, N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-25 _Entry.Accession_date 2019-11-25 _Entry.Last_release_date 2019-11-27 _Entry.Original_release_date 2019-11-27 _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' 34459 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 U. Weininger U. . . . 34459 2 S. Pazicky S. . . . 34459 3 C. Loew C. . . . 34459 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MOTOR PROTEIN' . 34459 glideosome . 34459 'light chain' . 34459 motility . 34459 myosin . 34459 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34459 spectral_peak_list 3 34459 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 290 34459 '15N chemical shifts' 81 34459 '1H chemical shifts' 566 34459 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 . . 2020-10-23 . original BMRB . 34459 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TJ3 . 34459 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34459 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33051581 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural role of essential light chains in the apicomplexan glideosome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 3 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 568 _Citation.Page_last 568 _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 S. Pazicky S. . . . 34459 1 2 K. Dhamotharan K. . . . 34459 1 3 K. Kaszuba K. . . . 34459 1 4 H. Mertens H. . . . 34459 1 5 T. Gilberger T. . . . 34459 1 6 D. Svergun D. . . . 34459 1 7 J. Kosinski J. . . . 34459 1 8 U. Weininger U. . . . 34459 1 9 C. Loew C. . . . 34459 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34459 _Assembly.ID 1 _Assembly.Name 'Uncharacterized protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34459 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34459 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASDMEEKFREAFILFSSCS DHIEMYKFFELMNSFGIILT NDEKAALPNDINMDYWLNFA KKHYNYEQPFKHIN ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8934.129 _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 . MET . 34459 1 2 . ALA . 34459 1 3 . SER . 34459 1 4 . ASP . 34459 1 5 . MET . 34459 1 6 . GLU . 34459 1 7 . GLU . 34459 1 8 . LYS . 34459 1 9 . PHE . 34459 1 10 . ARG . 34459 1 11 . GLU . 34459 1 12 . ALA . 34459 1 13 . PHE . 34459 1 14 . ILE . 34459 1 15 . LEU . 34459 1 16 . PHE . 34459 1 17 . SER . 34459 1 18 . SER . 34459 1 19 . CYS . 34459 1 20 . SER . 34459 1 21 . ASP . 34459 1 22 . HIS . 34459 1 23 . ILE . 34459 1 24 . GLU . 34459 1 25 . MET . 34459 1 26 . TYR . 34459 1 27 . LYS . 34459 1 28 . PHE . 34459 1 29 . PHE . 34459 1 30 . GLU . 34459 1 31 . LEU . 34459 1 32 . MET . 34459 1 33 . ASN . 34459 1 34 . SER . 34459 1 35 . PHE . 34459 1 36 . GLY . 34459 1 37 . ILE . 34459 1 38 . ILE . 34459 1 39 . LEU . 34459 1 40 . THR . 34459 1 41 . ASN . 34459 1 42 . ASP . 34459 1 43 . GLU . 34459 1 44 . LYS . 34459 1 45 . ALA . 34459 1 46 . ALA . 34459 1 47 . LEU . 34459 1 48 . PRO . 34459 1 49 . ASN . 34459 1 50 . ASP . 34459 1 51 . ILE . 34459 1 52 . ASN . 34459 1 53 . MET . 34459 1 54 . ASP . 34459 1 55 . TYR . 34459 1 56 . TRP . 34459 1 57 . LEU . 34459 1 58 . ASN . 34459 1 59 . PHE . 34459 1 60 . ALA . 34459 1 61 . LYS . 34459 1 62 . LYS . 34459 1 63 . HIS . 34459 1 64 . TYR . 34459 1 65 . ASN . 34459 1 66 . TYR . 34459 1 67 . GLU . 34459 1 68 . GLN . 34459 1 69 . PRO . 34459 1 70 . PHE . 34459 1 71 . LYS . 34459 1 72 . HIS . 34459 1 73 . ILE . 34459 1 74 . ASN . 34459 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 . MET 1 1 34459 1 . ALA 2 2 34459 1 . SER 3 3 34459 1 . ASP 4 4 34459 1 . MET 5 5 34459 1 . GLU 6 6 34459 1 . GLU 7 7 34459 1 . LYS 8 8 34459 1 . PHE 9 9 34459 1 . ARG 10 10 34459 1 . GLU 11 11 34459 1 . ALA 12 12 34459 1 . PHE 13 13 34459 1 . ILE 14 14 34459 1 . LEU 15 15 34459 1 . PHE 16 16 34459 1 . SER 17 17 34459 1 . SER 18 18 34459 1 . CYS 19 19 34459 1 . SER 20 20 34459 1 . ASP 21 21 34459 1 . HIS 22 22 34459 1 . ILE 23 23 34459 1 . GLU 24 24 34459 1 . MET 25 25 34459 1 . TYR 26 26 34459 1 . LYS 27 27 34459 1 . PHE 28 28 34459 1 . PHE 29 29 34459 1 . GLU 30 30 34459 1 . LEU 31 31 34459 1 . MET 32 32 34459 1 . ASN 33 33 34459 1 . SER 34 34 34459 1 . PHE 35 35 34459 1 . GLY 36 36 34459 1 . ILE 37 37 34459 1 . ILE 38 38 34459 1 . LEU 39 39 34459 1 . THR 40 40 34459 1 . ASN 41 41 34459 1 . ASP 42 42 34459 1 . GLU 43 43 34459 1 . LYS 44 44 34459 1 . ALA 45 45 34459 1 . ALA 46 46 34459 1 . LEU 47 47 34459 1 . PRO 48 48 34459 1 . ASN 49 49 34459 1 . ASP 50 50 34459 1 . ILE 51 51 34459 1 . ASN 52 52 34459 1 . MET 53 53 34459 1 . ASP 54 54 34459 1 . TYR 55 55 34459 1 . TRP 56 56 34459 1 . LEU 57 57 34459 1 . ASN 58 58 34459 1 . PHE 59 59 34459 1 . ALA 60 60 34459 1 . LYS 61 61 34459 1 . LYS 62 62 34459 1 . HIS 63 63 34459 1 . TYR 64 64 34459 1 . ASN 65 65 34459 1 . TYR 66 66 34459 1 . GLU 67 67 34459 1 . GLN 68 68 34459 1 . PRO 69 69 34459 1 . PHE 70 70 34459 1 . LYS 71 71 34459 1 . HIS 72 72 34459 1 . ILE 73 73 34459 1 . ASN 74 74 34459 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34459 _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 . 36329 organism . 'Plasmodium falciparum 3D7' 'Plasmodium falciparum 3D7' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . PF3D7_1017500 . 34459 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 34459 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . . . . . . . pNIC28_Bsa4 . . . 34459 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34459 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-99% 13C; U-99% 15N] ELC 1-74, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ELC 1-74' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 34459 1 2 Tris 'natural abundance' . . . . . . 50 . . mM . . . . 34459 1 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 34459 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 34459 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34459 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 1-13C1 glucose ELC 1-74, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ELC 1-74' '1-13C1 glucose' . . 1 $entity_1 . . 1.0 . . mM . . . . 34459 2 2 Tris 'natural abundance' . . . . . . 50 . . mM . . . . 34459 2 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 34459 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 34459 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34459 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 2-13C1 glucose ELC 1-74, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ELC 1-74' '2-13C1 glucose' . . 1 $entity_1 . . 1.0 . . mM . . . . 34459 3 2 Tris 'natural abundance' . . . . . . 50 . . mM . . . . 34459 3 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 34459 3 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 34459 3 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 34459 _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' 70 1 mM 34459 1 pH 7.0 0.1 pH 34459 1 pressure 1 . bar 34459 1 temperature 288 0.5 K 34459 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34459 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34459 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34459 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34459 _Software.ID 2 _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' . . 34459 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34459 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34459 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 34459 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34459 3 . 'peak picking' 34459 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34459 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34459 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34459 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34459 _Software.ID 5 _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' . . 34459 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34459 5 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 34459 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34459 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 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 34459 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 34459 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 34459 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 34459 _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 . . . . . . . . . . . . . . . . 34459 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34459 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34459 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 11 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 12 '2D HCCH-TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 1 16 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34459 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 34459 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34459 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34459 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34459 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 34459 _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' . . . 34459 1 2 '2D 1H-13C HSQC aliphatic' . . . 34459 1 3 '2D 1H-13C HSQC aromatic' . . . 34459 1 4 '2D 1H-13C HSQC aromatic' . . . 34459 1 5 '2D 1H-13C HSQC aromatic' . . . 34459 1 6 '3D HNCACB' . . . 34459 1 7 '3D HN(COCA)CB' . . . 34459 1 8 '3D H(CCO)NH' . . . 34459 1 9 '3D H(CCO)NH' . . . 34459 1 10 '3D HCCH-TOCSY' . . . 34459 1 11 '2D (HB)CB(CGCD)HD' . . . 34459 1 12 '2D HCCH-TOCSY aromatic' . . . 34459 1 13 '3D 1H-15N NOESY' . . . 34459 1 14 '3D 1H-13C NOESY aromatic' . . . 34459 1 15 '3D 1H-13C NOESY aliphatic' . . . 34459 1 16 '3D 1H-13C NOESY aromatic' . . . 34459 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HA H 1 4.367 0.01 . 1 . . . . A 1 MET HA . 34459 1 2 . 1 . 1 1 1 MET HB2 H 1 2.091 0.01 . 2 . . . . A 1 MET HB2 . 34459 1 3 . 1 . 1 1 1 MET HB3 H 1 2.091 0.01 . 2 . . . . A 1 MET HB3 . 34459 1 4 . 1 . 1 1 1 MET HG2 H 1 2.595 0.01 . 1 . . . . A 1 MET HG2 . 34459 1 5 . 1 . 1 1 1 MET HG3 H 1 2.641 0.01 . 1 . . . . A 1 MET HG3 . 34459 1 6 . 1 . 1 1 1 MET HE1 H 1 2.119 0.01 . 1 . . . . A 1 MET HE1 . 34459 1 7 . 1 . 1 1 1 MET HE2 H 1 2.119 0.01 . 1 . . . . A 1 MET HE2 . 34459 1 8 . 1 . 1 1 1 MET HE3 H 1 2.119 0.01 . 1 . . . . A 1 MET HE3 . 34459 1 9 . 1 . 1 1 1 MET CA C 13 57.597 0.01 . 1 . . . . A 1 MET CA . 34459 1 10 . 1 . 1 1 1 MET CB C 13 32.140 0.01 . 1 . . . . A 1 MET CB . 34459 1 11 . 1 . 1 1 1 MET CG C 13 31.842 0.01 . 1 . . . . A 1 MET CG . 34459 1 12 . 1 . 1 1 1 MET CE C 13 16.925 0.01 . 1 . . . . A 1 MET CE . 34459 1 13 . 1 . 1 2 2 ALA H H 1 8.547 0.01 . 1 . . . . A 2 ALA H . 34459 1 14 . 1 . 1 2 2 ALA HA H 1 4.179 0.01 . 1 . . . . A 2 ALA HA . 34459 1 15 . 1 . 1 2 2 ALA HB1 H 1 1.349 0.01 . 1 . . . . A 2 ALA HB1 . 34459 1 16 . 1 . 1 2 2 ALA HB2 H 1 1.349 0.01 . 1 . . . . A 2 ALA HB2 . 34459 1 17 . 1 . 1 2 2 ALA HB3 H 1 1.349 0.01 . 1 . . . . A 2 ALA HB3 . 34459 1 18 . 1 . 1 2 2 ALA CA C 13 54.535 0.01 . 1 . . . . A 2 ALA CA . 34459 1 19 . 1 . 1 2 2 ALA CB C 13 18.334 0.01 . 1 . . . . A 2 ALA CB . 34459 1 20 . 1 . 1 2 2 ALA N N 15 122.438 0.01 . 1 . . . . A 2 ALA N . 34459 1 21 . 1 . 1 3 3 SER H H 1 8.349 0.01 . 1 . . . . A 3 SER H . 34459 1 22 . 1 . 1 3 3 SER HA H 1 4.238 0.01 . 1 . . . . A 3 SER HA . 34459 1 23 . 1 . 1 3 3 SER HB2 H 1 3.800 0.01 . 1 . . . . A 3 SER HB2 . 34459 1 24 . 1 . 1 3 3 SER HB3 H 1 4.010 0.01 . 1 . . . . A 3 SER HB3 . 34459 1 25 . 1 . 1 3 3 SER CA C 13 60.625 0.01 . 1 . . . . A 3 SER CA . 34459 1 26 . 1 . 1 3 3 SER CB C 13 62.595 0.01 . 1 . . . . A 3 SER CB . 34459 1 27 . 1 . 1 3 3 SER N N 15 116.397 0.01 . 1 . . . . A 3 SER N . 34459 1 28 . 1 . 1 4 4 ASP H H 1 8.402 0.01 . 1 . . . . A 4 ASP H . 34459 1 29 . 1 . 1 4 4 ASP HA H 1 4.444 0.01 . 1 . . . . A 4 ASP HA . 34459 1 30 . 1 . 1 4 4 ASP HB2 H 1 2.672 0.01 . 1 . . . . A 4 ASP HB2 . 34459 1 31 . 1 . 1 4 4 ASP HB3 H 1 2.807 0.01 . 1 . . . . A 4 ASP HB3 . 34459 1 32 . 1 . 1 4 4 ASP CA C 13 56.201 0.01 . 1 . . . . A 4 ASP CA . 34459 1 33 . 1 . 1 4 4 ASP CB C 13 40.119 0.01 . 1 . . . . A 4 ASP CB . 34459 1 34 . 1 . 1 4 4 ASP N N 15 124.593 0.01 . 1 . . . . A 4 ASP N . 34459 1 35 . 1 . 1 5 5 MET H H 1 8.072 0.01 . 1 . . . . A 5 MET H . 34459 1 36 . 1 . 1 5 5 MET HA H 1 4.110 0.01 . 1 . . . . A 5 MET HA . 34459 1 37 . 1 . 1 5 5 MET HB2 H 1 1.804 0.01 . 2 . . . . A 5 MET HB2 . 34459 1 38 . 1 . 1 5 5 MET HB3 H 1 1.804 0.01 . 2 . . . . A 5 MET HB3 . 34459 1 39 . 1 . 1 5 5 MET HG2 H 1 2.257 0.01 . 1 . . . . A 5 MET HG2 . 34459 1 40 . 1 . 1 5 5 MET HG3 H 1 2.737 0.01 . 1 . . . . A 5 MET HG3 . 34459 1 41 . 1 . 1 5 5 MET HE1 H 1 1.598 0.01 . 1 . . . . A 5 MET HE1 . 34459 1 42 . 1 . 1 5 5 MET HE2 H 1 1.598 0.01 . 1 . . . . A 5 MET HE2 . 34459 1 43 . 1 . 1 5 5 MET HE3 H 1 1.598 0.01 . 1 . . . . A 5 MET HE3 . 34459 1 44 . 1 . 1 5 5 MET CA C 13 60.063 0.01 . 1 . . . . A 5 MET CA . 34459 1 45 . 1 . 1 5 5 MET CB C 13 32.229 0.01 . 1 . . . . A 5 MET CB . 34459 1 46 . 1 . 1 5 5 MET CG C 13 31.146 0.01 . 1 . . . . A 5 MET CG . 34459 1 47 . 1 . 1 5 5 MET CE C 13 17.771 0.01 . 1 . . . . A 5 MET CE . 34459 1 48 . 1 . 1 5 5 MET N N 15 118.493 0.01 . 1 . . . . A 5 MET N . 34459 1 49 . 1 . 1 6 6 GLU H H 1 7.939 0.01 . 1 . . . . A 6 GLU H . 34459 1 50 . 1 . 1 6 6 GLU HA H 1 3.736 0.01 . 1 . . . . A 6 GLU HA . 34459 1 51 . 1 . 1 6 6 GLU HB2 H 1 2.106 0.01 . 5 . . . . A 6 GLU HB2 . 34459 1 52 . 1 . 1 6 6 GLU HB3 H 1 2.106 0.01 . 5 . . . . A 6 GLU HB3 . 34459 1 53 . 1 . 1 6 6 GLU HG2 H 1 2.224 0.01 . 1 . . . . A 6 GLU HG2 . 34459 1 54 . 1 . 1 6 6 GLU HG3 H 1 2.294 0.01 . 5 . . . . A 6 GLU HG3 . 34459 1 55 . 1 . 1 6 6 GLU CA C 13 60.691 0.01 . 1 . . . . A 6 GLU CA . 34459 1 56 . 1 . 1 6 6 GLU CB C 13 29.053 0.01 . 5 . . . . A 6 GLU CB . 34459 1 57 . 1 . 1 6 6 GLU CG C 13 37.320 0.01 . 1 . . . . A 6 GLU CG . 34459 1 58 . 1 . 1 6 6 GLU N N 15 119.974 0.01 . 1 . . . . A 6 GLU N . 34459 1 59 . 1 . 1 7 7 GLU H H 1 7.843 0.01 . 1 . . . . A 7 GLU H . 34459 1 60 . 1 . 1 7 7 GLU HA H 1 4.122 0.01 . 1 . . . . A 7 GLU HA . 34459 1 61 . 1 . 1 7 7 GLU HB2 H 1 2.106 0.01 . 5 . . . . A 7 GLU HB2 . 34459 1 62 . 1 . 1 7 7 GLU HB3 H 1 2.106 0.01 . 5 . . . . A 7 GLU HB3 . 34459 1 63 . 1 . 1 7 7 GLU HG2 H 1 2.322 0.01 . 1 . . . . A 7 GLU HG2 . 34459 1 64 . 1 . 1 7 7 GLU HG3 H 1 2.411 0.01 . 1 . . . . A 7 GLU HG3 . 34459 1 65 . 1 . 1 7 7 GLU CA C 13 59.195 0.01 . 1 . . . . A 7 GLU CA . 34459 1 66 . 1 . 1 7 7 GLU CB C 13 29.053 0.01 . 5 . . . . A 7 GLU CB . 34459 1 67 . 1 . 1 7 7 GLU CG C 13 35.754 0.01 . 1 . . . . A 7 GLU CG . 34459 1 68 . 1 . 1 7 7 GLU N N 15 117.105 0.01 . 1 . . . . A 7 GLU N . 34459 1 69 . 1 . 1 8 8 LYS H H 1 7.409 0.01 . 1 . . . . A 8 LYS H . 34459 1 70 . 1 . 1 8 8 LYS HA H 1 4.201 0.01 . 1 . . . . A 8 LYS HA . 34459 1 71 . 1 . 1 8 8 LYS HB2 H 1 1.709 0.01 . 1 . . . . A 8 LYS HB2 . 34459 1 72 . 1 . 1 8 8 LYS HB3 H 1 1.795 0.01 . 1 . . . . A 8 LYS HB3 . 34459 1 73 . 1 . 1 8 8 LYS HG2 H 1 1.498 0.01 . 1 . . . . A 8 LYS HG2 . 34459 1 74 . 1 . 1 8 8 LYS HG3 H 1 1.603 0.01 . 1 . . . . A 8 LYS HG3 . 34459 1 75 . 1 . 1 8 8 LYS HD2 H 1 1.603 0.01 . 2 . . . . A 8 LYS HD2 . 34459 1 76 . 1 . 1 8 8 LYS HD3 H 1 1.603 0.01 . 2 . . . . A 8 LYS HD3 . 34459 1 77 . 1 . 1 8 8 LYS HE2 H 1 2.853 0.01 . 1 . . . . A 8 LYS HE2 . 34459 1 78 . 1 . 1 8 8 LYS HE3 H 1 2.813 0.01 . 1 . . . . A 8 LYS HE3 . 34459 1 79 . 1 . 1 8 8 LYS HZ1 H 1 7.351 0.01 . 1 . . . . A 8 LYS HZ1 . 34459 1 80 . 1 . 1 8 8 LYS HZ2 H 1 7.351 0.01 . 1 . . . . A 8 LYS HZ2 . 34459 1 81 . 1 . 1 8 8 LYS HZ3 H 1 7.351 0.01 . 1 . . . . A 8 LYS HZ3 . 34459 1 82 . 1 . 1 8 8 LYS CA C 13 59.272 0.01 . 1 . . . . A 8 LYS CA . 34459 1 83 . 1 . 1 8 8 LYS CB C 13 31.713 0.01 . 1 . . . . A 8 LYS CB . 34459 1 84 . 1 . 1 8 8 LYS CG C 13 25.457 0.01 . 1 . . . . A 8 LYS CG . 34459 1 85 . 1 . 1 8 8 LYS CD C 13 28.959 0.01 . 1 . . . . A 8 LYS CD . 34459 1 86 . 1 . 1 8 8 LYS CE C 13 41.795 0.01 . 1 . . . . A 8 LYS CE . 34459 1 87 . 1 . 1 8 8 LYS N N 15 119.293 0.01 . 1 . . . . A 8 LYS N . 34459 1 88 . 1 . 1 9 9 PHE H H 1 8.819 0.01 . 1 . . . . A 9 PHE H . 34459 1 89 . 1 . 1 9 9 PHE HA H 1 4.653 0.01 . 1 . . . . A 9 PHE HA . 34459 1 90 . 1 . 1 9 9 PHE HB2 H 1 2.969 0.01 . 1 . . . . A 9 PHE HB2 . 34459 1 91 . 1 . 1 9 9 PHE HB3 H 1 3.099 0.01 . 1 . . . . A 9 PHE HB3 . 34459 1 92 . 1 . 1 9 9 PHE HD1 H 1 6.233 0.01 . 1 . . . . A 9 PHE HD1 . 34459 1 93 . 1 . 1 9 9 PHE HD2 H 1 6.233 0.01 . 1 . . . . A 9 PHE HD2 . 34459 1 94 . 1 . 1 9 9 PHE HE1 H 1 6.346 0.01 . 1 . . . . A 9 PHE HE1 . 34459 1 95 . 1 . 1 9 9 PHE HE2 H 1 6.346 0.01 . 1 . . . . A 9 PHE HE2 . 34459 1 96 . 1 . 1 9 9 PHE HZ H 1 6.190 0.01 . 1 . . . . A 9 PHE HZ . 34459 1 97 . 1 . 1 9 9 PHE CA C 13 58.141 0.01 . 1 . . . . A 9 PHE CA . 34459 1 98 . 1 . 1 9 9 PHE CB C 13 37.360 0.01 . 1 . . . . A 9 PHE CB . 34459 1 99 . 1 . 1 9 9 PHE CD1 C 13 129.783 0.01 . 1 . . . . A 9 PHE CD1 . 34459 1 100 . 1 . 1 9 9 PHE CD2 C 13 129.783 0.01 . 1 . . . . A 9 PHE CD2 . 34459 1 101 . 1 . 1 9 9 PHE CE1 C 13 130.841 0.01 . 1 . . . . A 9 PHE CE1 . 34459 1 102 . 1 . 1 9 9 PHE CE2 C 13 130.841 0.01 . 1 . . . . A 9 PHE CE2 . 34459 1 103 . 1 . 1 9 9 PHE CZ C 13 129.113 0.01 . 1 . . . . A 9 PHE CZ . 34459 1 104 . 1 . 1 9 9 PHE N N 15 120.018 0.01 . 1 . . . . A 9 PHE N . 34459 1 105 . 1 . 1 10 10 ARG H H 1 8.828 0.01 . 1 . . . . A 10 ARG H . 34459 1 106 . 1 . 1 10 10 ARG HA H 1 4.269 0.01 . 1 . . . . A 10 ARG HA . 34459 1 107 . 1 . 1 10 10 ARG HB2 H 1 2.074 0.01 . 2 . . . . A 10 ARG HB2 . 34459 1 108 . 1 . 1 10 10 ARG HB3 H 1 2.074 0.01 . 2 . . . . A 10 ARG HB3 . 34459 1 109 . 1 . 1 10 10 ARG HG2 H 1 1.815 0.01 . 1 . . . . A 10 ARG HG2 . 34459 1 110 . 1 . 1 10 10 ARG HG3 H 1 2.040 0.01 . 1 . . . . A 10 ARG HG3 . 34459 1 111 . 1 . 1 10 10 ARG HD2 H 1 3.257 0.01 . 1 . . . . A 10 ARG HD2 . 34459 1 112 . 1 . 1 10 10 ARG HD3 H 1 3.320 0.01 . 1 . . . . A 10 ARG HD3 . 34459 1 113 . 1 . 1 10 10 ARG HE H 1 7.767 0.01 . 1 . . . . A 10 ARG HE . 34459 1 114 . 1 . 1 10 10 ARG CA C 13 60.478 0.01 . 1 . . . . A 10 ARG CA . 34459 1 115 . 1 . 1 10 10 ARG CB C 13 30.946 0.01 . 1 . . . . A 10 ARG CB . 34459 1 116 . 1 . 1 10 10 ARG CG C 13 27.822 0.01 . 1 . . . . A 10 ARG CG . 34459 1 117 . 1 . 1 10 10 ARG CD C 13 43.022 0.01 . 1 . . . . A 10 ARG CD . 34459 1 118 . 1 . 1 10 10 ARG N N 15 124.170 0.01 . 1 . . . . A 10 ARG N . 34459 1 119 . 1 . 1 10 10 ARG NE N 15 83.962 0.01 . 1 . . . . A 10 ARG NE . 34459 1 120 . 1 . 1 11 11 GLU H H 1 8.537 0.01 . 1 . . . . A 11 GLU H . 34459 1 121 . 1 . 1 11 11 GLU HA H 1 4.047 0.01 . 1 . . . . A 11 GLU HA . 34459 1 122 . 1 . 1 11 11 GLU HB2 H 1 2.165 0.01 . 5 . . . . A 11 GLU HB2 . 34459 1 123 . 1 . 1 11 11 GLU HB3 H 1 2.228 0.01 . 1 . . . . A 11 GLU HB3 . 34459 1 124 . 1 . 1 11 11 GLU HG2 H 1 2.365 0.01 . 1 . . . . A 11 GLU HG2 . 34459 1 125 . 1 . 1 11 11 GLU HG3 H 1 2.541 0.01 . 1 . . . . A 11 GLU HG3 . 34459 1 126 . 1 . 1 11 11 GLU CA C 13 59.207 0.01 . 1 . . . . A 11 GLU CA . 34459 1 127 . 1 . 1 11 11 GLU CB C 13 29.771 0.01 . 1 . . . . A 11 GLU CB . 34459 1 128 . 1 . 1 11 11 GLU CG C 13 36.311 0.01 . 1 . . . . A 11 GLU CG . 34459 1 129 . 1 . 1 11 11 GLU N N 15 118.254 0.01 . 1 . . . . A 11 GLU N . 34459 1 130 . 1 . 1 12 12 ALA H H 1 8.275 0.01 . 1 . . . . A 12 ALA H . 34459 1 131 . 1 . 1 12 12 ALA HA H 1 4.518 0.01 . 1 . . . . A 12 ALA HA . 34459 1 132 . 1 . 1 12 12 ALA HB1 H 1 1.944 0.01 . 1 . . . . A 12 ALA HB1 . 34459 1 133 . 1 . 1 12 12 ALA HB2 H 1 1.944 0.01 . 1 . . . . A 12 ALA HB2 . 34459 1 134 . 1 . 1 12 12 ALA HB3 H 1 1.944 0.01 . 1 . . . . A 12 ALA HB3 . 34459 1 135 . 1 . 1 12 12 ALA CA C 13 54.918 0.01 . 1 . . . . A 12 ALA CA . 34459 1 136 . 1 . 1 12 12 ALA CB C 13 19.987 0.01 . 1 . . . . A 12 ALA CB . 34459 1 137 . 1 . 1 12 12 ALA N N 15 119.988 0.01 . 1 . . . . A 12 ALA N . 34459 1 138 . 1 . 1 13 13 PHE H H 1 8.019 0.01 . 1 . . . . A 13 PHE H . 34459 1 139 . 1 . 1 13 13 PHE HA H 1 3.696 0.01 . 1 . . . . A 13 PHE HA . 34459 1 140 . 1 . 1 13 13 PHE HB2 H 1 3.073 0.01 . 1 . . . . A 13 PHE HB2 . 34459 1 141 . 1 . 1 13 13 PHE HB3 H 1 3.411 0.01 . 1 . . . . A 13 PHE HB3 . 34459 1 142 . 1 . 1 13 13 PHE HD1 H 1 6.903 0.01 . 1 . . . . A 13 PHE HD1 . 34459 1 143 . 1 . 1 13 13 PHE HD2 H 1 6.903 0.01 . 1 . . . . A 13 PHE HD2 . 34459 1 144 . 1 . 1 13 13 PHE HE1 H 1 7.167 0.01 . 1 . . . . A 13 PHE HE1 . 34459 1 145 . 1 . 1 13 13 PHE HE2 H 1 7.167 0.01 . 1 . . . . A 13 PHE HE2 . 34459 1 146 . 1 . 1 13 13 PHE HZ H 1 7.028 0.01 . 1 . . . . A 13 PHE HZ . 34459 1 147 . 1 . 1 13 13 PHE CA C 13 62.411 0.01 . 1 . . . . A 13 PHE CA . 34459 1 148 . 1 . 1 13 13 PHE CB C 13 39.000 0.01 . 1 . . . . A 13 PHE CB . 34459 1 149 . 1 . 1 13 13 PHE CD1 C 13 132.153 0.01 . 1 . . . . A 13 PHE CD1 . 34459 1 150 . 1 . 1 13 13 PHE CD2 C 13 132.153 0.01 . 1 . . . . A 13 PHE CD2 . 34459 1 151 . 1 . 1 13 13 PHE CE1 C 13 130.831 0.01 . 1 . . . . A 13 PHE CE1 . 34459 1 152 . 1 . 1 13 13 PHE CE2 C 13 130.831 0.01 . 1 . . . . A 13 PHE CE2 . 34459 1 153 . 1 . 1 13 13 PHE CZ C 13 129.425 0.01 . 1 . . . . A 13 PHE CZ . 34459 1 154 . 1 . 1 13 13 PHE N N 15 119.667 0.01 . 1 . . . . A 13 PHE N . 34459 1 155 . 1 . 1 14 14 ILE H H 1 8.102 0.01 . 1 . . . . A 14 ILE H . 34459 1 156 . 1 . 1 14 14 ILE HA H 1 3.920 0.01 . 1 . . . . A 14 ILE HA . 34459 1 157 . 1 . 1 14 14 ILE HB H 1 2.077 0.01 . 1 . . . . A 14 ILE HB . 34459 1 158 . 1 . 1 14 14 ILE HG12 H 1 1.371 0.01 . 1 . . . . A 14 ILE HG12 . 34459 1 159 . 1 . 1 14 14 ILE HG13 H 1 1.897 0.01 . 5 . . . . A 14 ILE HG13 . 34459 1 160 . 1 . 1 14 14 ILE HG21 H 1 0.998 0.01 . 1 . . . . A 14 ILE HG21 . 34459 1 161 . 1 . 1 14 14 ILE HG22 H 1 0.998 0.01 . 1 . . . . A 14 ILE HG22 . 34459 1 162 . 1 . 1 14 14 ILE HG23 H 1 0.998 0.01 . 1 . . . . A 14 ILE HG23 . 34459 1 163 . 1 . 1 14 14 ILE HD11 H 1 0.924 0.01 . 1 . . . . A 14 ILE HD11 . 34459 1 164 . 1 . 1 14 14 ILE HD12 H 1 0.924 0.01 . 1 . . . . A 14 ILE HD12 . 34459 1 165 . 1 . 1 14 14 ILE HD13 H 1 0.924 0.01 . 1 . . . . A 14 ILE HD13 . 34459 1 166 . 1 . 1 14 14 ILE CA C 13 64.759 0.01 . 1 . . . . A 14 ILE CA . 34459 1 167 . 1 . 1 14 14 ILE CB C 13 38.018 0.01 . 1 . . . . A 14 ILE CB . 34459 1 168 . 1 . 1 14 14 ILE CG1 C 13 28.987 0.01 . 1 . . . . A 14 ILE CG1 . 34459 1 169 . 1 . 1 14 14 ILE CG2 C 13 17.771 0.01 . 1 . . . . A 14 ILE CG2 . 34459 1 170 . 1 . 1 14 14 ILE CD1 C 13 12.936 0.01 . 1 . . . . A 14 ILE CD1 . 34459 1 171 . 1 . 1 14 14 ILE N N 15 119.850 0.01 . 1 . . . . A 14 ILE N . 34459 1 172 . 1 . 1 15 15 LEU H H 1 7.827 0.01 . 1 . . . . A 15 LEU H . 34459 1 173 . 1 . 1 15 15 LEU HA H 1 4.163 0.01 . 1 . . . . A 15 LEU HA . 34459 1 174 . 1 . 1 15 15 LEU HB2 H 1 1.773 0.01 . 2 . . . . A 15 LEU HB2 . 34459 1 175 . 1 . 1 15 15 LEU HB3 H 1 1.773 0.01 . 2 . . . . A 15 LEU HB3 . 34459 1 176 . 1 . 1 15 15 LEU HG H 1 1.390 0.01 . 1 . . . . A 15 LEU HG . 34459 1 177 . 1 . 1 15 15 LEU HD11 H 1 0.835 0.01 . 1 . . . . A 15 LEU HD11 . 34459 1 178 . 1 . 1 15 15 LEU HD12 H 1 0.835 0.01 . 1 . . . . A 15 LEU HD12 . 34459 1 179 . 1 . 1 15 15 LEU HD13 H 1 0.835 0.01 . 1 . . . . A 15 LEU HD13 . 34459 1 180 . 1 . 1 15 15 LEU HD21 H 1 0.751 0.01 . 1 . . . . A 15 LEU HD21 . 34459 1 181 . 1 . 1 15 15 LEU HD22 H 1 0.751 0.01 . 1 . . . . A 15 LEU HD22 . 34459 1 182 . 1 . 1 15 15 LEU HD23 H 1 0.751 0.01 . 1 . . . . A 15 LEU HD23 . 34459 1 183 . 1 . 1 15 15 LEU CA C 13 57.892 0.01 . 1 . . . . A 15 LEU CA . 34459 1 184 . 1 . 1 15 15 LEU CB C 13 41.965 0.01 . 1 . . . . A 15 LEU CB . 34459 1 185 . 1 . 1 15 15 LEU CG C 13 26.545 0.01 . 1 . . . . A 15 LEU CG . 34459 1 186 . 1 . 1 15 15 LEU CD1 C 13 23.944 0.01 . 1 . . . . A 15 LEU CD1 . 34459 1 187 . 1 . 1 15 15 LEU CD2 C 13 24.165 0.01 . 1 . . . . A 15 LEU CD2 . 34459 1 188 . 1 . 1 15 15 LEU N N 15 120.323 0.01 . 1 . . . . A 15 LEU N . 34459 1 189 . 1 . 1 16 16 PHE H H 1 8.633 0.01 . 1 . . . . A 16 PHE H . 34459 1 190 . 1 . 1 16 16 PHE HA H 1 4.172 0.01 . 1 . . . . A 16 PHE HA . 34459 1 191 . 1 . 1 16 16 PHE HB2 H 1 2.700 0.01 . 2 . . . . A 16 PHE HB2 . 34459 1 192 . 1 . 1 16 16 PHE HB3 H 1 2.700 0.01 . 2 . . . . A 16 PHE HB3 . 34459 1 193 . 1 . 1 16 16 PHE HD1 H 1 7.487 0.01 . 1 . . . . A 16 PHE HD1 . 34459 1 194 . 1 . 1 16 16 PHE HD2 H 1 7.487 0.01 . 1 . . . . A 16 PHE HD2 . 34459 1 195 . 1 . 1 16 16 PHE HE1 H 1 7.379 0.01 . 1 . . . . A 16 PHE HE1 . 34459 1 196 . 1 . 1 16 16 PHE HE2 H 1 7.379 0.01 . 1 . . . . A 16 PHE HE2 . 34459 1 197 . 1 . 1 16 16 PHE HZ H 1 7.283 0.01 . 1 . . . . A 16 PHE HZ . 34459 1 198 . 1 . 1 16 16 PHE CA C 13 61.058 0.01 . 1 . . . . A 16 PHE CA . 34459 1 199 . 1 . 1 16 16 PHE CB C 13 39.700 0.01 . 1 . . . . A 16 PHE CB . 34459 1 200 . 1 . 1 16 16 PHE CD1 C 13 131.988 0.01 . 1 . . . . A 16 PHE CD1 . 34459 1 201 . 1 . 1 16 16 PHE CD2 C 13 131.988 0.01 . 1 . . . . A 16 PHE CD2 . 34459 1 202 . 1 . 1 16 16 PHE CE1 C 13 131.489 0.01 . 1 . . . . A 16 PHE CE1 . 34459 1 203 . 1 . 1 16 16 PHE CE2 C 13 131.489 0.01 . 1 . . . . A 16 PHE CE2 . 34459 1 204 . 1 . 1 16 16 PHE CZ C 13 130.006 0.01 . 1 . . . . A 16 PHE CZ . 34459 1 205 . 1 . 1 16 16 PHE N N 15 117.660 0.01 . 1 . . . . A 16 PHE N . 34459 1 206 . 1 . 1 17 17 SER H H 1 8.416 0.01 . 1 . . . . A 17 SER H . 34459 1 207 . 1 . 1 17 17 SER HA H 1 4.267 0.01 . 1 . . . . A 17 SER HA . 34459 1 208 . 1 . 1 17 17 SER HB2 H 1 2.973 0.01 . 1 . . . . A 17 SER HB2 . 34459 1 209 . 1 . 1 17 17 SER HB3 H 1 3.763 0.01 . 1 . . . . A 17 SER HB3 . 34459 1 210 . 1 . 1 17 17 SER CA C 13 58.665 0.01 . 1 . . . . A 17 SER CA . 34459 1 211 . 1 . 1 17 17 SER CB C 13 64.012 0.01 . 1 . . . . A 17 SER CB . 34459 1 212 . 1 . 1 17 17 SER N N 15 114.306 0.01 . 1 . . . . A 17 SER N . 34459 1 213 . 1 . 1 18 18 SER H H 1 8.058 0.01 . 1 . . . . A 18 SER H . 34459 1 214 . 1 . 1 18 18 SER HA H 1 4.228 0.01 . 5 . . . . A 18 SER HA . 34459 1 215 . 1 . 1 18 18 SER HB2 H 1 4.047 0.01 . 2 . . . . A 18 SER HB2 . 34459 1 216 . 1 . 1 18 18 SER HB3 H 1 4.047 0.01 . 2 . . . . A 18 SER HB3 . 34459 1 217 . 1 . 1 18 18 SER CA C 13 58.916 0.01 . 5 . . . . A 18 SER CA . 34459 1 218 . 1 . 1 18 18 SER CB C 13 61.754 0.01 . 1 . . . . A 18 SER CB . 34459 1 219 . 1 . 1 18 18 SER N N 15 116.898 0.01 . 1 . . . . A 18 SER N . 34459 1 220 . 1 . 1 19 19 CYS H H 1 8.827 0.01 . 1 . . . . A 19 CYS H . 34459 1 221 . 1 . 1 19 19 CYS HA H 1 4.228 0.01 . 5 . . . . A 19 CYS HA . 34459 1 222 . 1 . 1 19 19 CYS HB2 H 1 3.073 0.01 . 1 . . . . A 19 CYS HB2 . 34459 1 223 . 1 . 1 19 19 CYS HB3 H 1 3.216 0.01 . 1 . . . . A 19 CYS HB3 . 34459 1 224 . 1 . 1 19 19 CYS CA C 13 58.916 0.01 . 5 . . . . A 19 CYS CA . 34459 1 225 . 1 . 1 19 19 CYS CB C 13 26.356 0.01 . 1 . . . . A 19 CYS CB . 34459 1 226 . 1 . 1 19 19 CYS N N 15 115.698 0.01 . 1 . . . . A 19 CYS N . 34459 1 227 . 1 . 1 20 20 SER H H 1 7.959 0.01 . 1 . . . . A 20 SER H . 34459 1 228 . 1 . 1 20 20 SER HA H 1 4.704 0.01 . 1 . . . . A 20 SER HA . 34459 1 229 . 1 . 1 20 20 SER HB2 H 1 3.921 0.01 . 1 . . . . A 20 SER HB2 . 34459 1 230 . 1 . 1 20 20 SER HB3 H 1 3.937 0.01 . 1 . . . . A 20 SER HB3 . 34459 1 231 . 1 . 1 20 20 SER CA C 13 57.816 0.01 . 1 . . . . A 20 SER CA . 34459 1 232 . 1 . 1 20 20 SER CB C 13 64.371 0.01 . 1 . . . . A 20 SER CB . 34459 1 233 . 1 . 1 20 20 SER N N 15 115.037 0.01 . 1 . . . . A 20 SER N . 34459 1 234 . 1 . 1 21 21 ASP H H 1 8.595 0.01 . 1 . . . . A 21 ASP H . 34459 1 235 . 1 . 1 21 21 ASP HA H 1 4.701 0.01 . 1 . . . . A 21 ASP HA . 34459 1 236 . 1 . 1 21 21 ASP HB2 H 1 2.615 0.01 . 2 . . . . A 21 ASP HB2 . 34459 1 237 . 1 . 1 21 21 ASP HB3 H 1 2.615 0.01 . 2 . . . . A 21 ASP HB3 . 34459 1 238 . 1 . 1 21 21 ASP CA C 13 55.155 0.01 . 1 . . . . A 21 ASP CA . 34459 1 239 . 1 . 1 21 21 ASP CB C 13 41.257 0.01 . 1 . . . . A 21 ASP CB . 34459 1 240 . 1 . 1 21 21 ASP N N 15 120.360 0.01 . 1 . . . . A 21 ASP N . 34459 1 241 . 1 . 1 22 22 HIS H H 1 7.855 0.01 . 1 . . . . A 22 HIS H . 34459 1 242 . 1 . 1 22 22 HIS HA H 1 5.376 0.01 . 1 . . . . A 22 HIS HA . 34459 1 243 . 1 . 1 22 22 HIS HB2 H 1 2.945 0.01 . 1 . . . . A 22 HIS HB2 . 34459 1 244 . 1 . 1 22 22 HIS HB3 H 1 3.101 0.01 . 1 . . . . A 22 HIS HB3 . 34459 1 245 . 1 . 1 22 22 HIS HD2 H 1 6.933 0.01 . 1 . . . . A 22 HIS HD2 . 34459 1 246 . 1 . 1 22 22 HIS HE1 H 1 8.246 0.01 . 1 . . . . A 22 HIS HE1 . 34459 1 247 . 1 . 1 22 22 HIS CA C 13 54.719 0.01 . 1 . . . . A 22 HIS CA . 34459 1 248 . 1 . 1 22 22 HIS CB C 13 31.587 0.01 . 1 . . . . A 22 HIS CB . 34459 1 249 . 1 . 1 22 22 HIS CD2 C 13 120.749 0.01 . 1 . . . . A 22 HIS CD2 . 34459 1 250 . 1 . 1 22 22 HIS CE1 C 13 137.508 0.01 . 1 . . . . A 22 HIS CE1 . 34459 1 251 . 1 . 1 22 22 HIS N N 15 115.154 0.01 . 1 . . . . A 22 HIS N . 34459 1 252 . 1 . 1 23 23 ILE H H 1 8.135 0.01 . 1 . . . . A 23 ILE H . 34459 1 253 . 1 . 1 23 23 ILE HA H 1 4.331 0.01 . 1 . . . . A 23 ILE HA . 34459 1 254 . 1 . 1 23 23 ILE HB H 1 0.964 0.01 . 1 . . . . A 23 ILE HB . 34459 1 255 . 1 . 1 23 23 ILE HG12 H 1 1.115 0.01 . 1 . . . . A 23 ILE HG12 . 34459 1 256 . 1 . 1 23 23 ILE HG13 H 1 1.161 0.01 . 1 . . . . A 23 ILE HG13 . 34459 1 257 . 1 . 1 23 23 ILE HG21 H 1 0.655 0.01 . 1 . . . . A 23 ILE HG21 . 34459 1 258 . 1 . 1 23 23 ILE HG22 H 1 0.655 0.01 . 1 . . . . A 23 ILE HG22 . 34459 1 259 . 1 . 1 23 23 ILE HG23 H 1 0.655 0.01 . 1 . . . . A 23 ILE HG23 . 34459 1 260 . 1 . 1 23 23 ILE HD11 H 1 0.152 0.01 . 1 . . . . A 23 ILE HD11 . 34459 1 261 . 1 . 1 23 23 ILE HD12 H 1 0.152 0.01 . 1 . . . . A 23 ILE HD12 . 34459 1 262 . 1 . 1 23 23 ILE HD13 H 1 0.152 0.01 . 1 . . . . A 23 ILE HD13 . 34459 1 263 . 1 . 1 23 23 ILE CA C 13 58.643 0.01 . 1 . . . . A 23 ILE CA . 34459 1 264 . 1 . 1 23 23 ILE CB C 13 40.909 0.01 . 1 . . . . A 23 ILE CB . 34459 1 265 . 1 . 1 23 23 ILE CG1 C 13 28.436 0.01 . 1 . . . . A 23 ILE CG1 . 34459 1 266 . 1 . 1 23 23 ILE CG2 C 13 16.390 0.01 . 1 . . . . A 23 ILE CG2 . 34459 1 267 . 1 . 1 23 23 ILE CD1 C 13 14.536 0.01 . 1 . . . . A 23 ILE CD1 . 34459 1 268 . 1 . 1 23 23 ILE N N 15 120.492 0.01 . 1 . . . . A 23 ILE N . 34459 1 269 . 1 . 1 24 24 GLU H H 1 8.555 0.01 . 1 . . . . A 24 GLU H . 34459 1 270 . 1 . 1 24 24 GLU HA H 1 4.235 0.01 . 1 . . . . A 24 GLU HA . 34459 1 271 . 1 . 1 24 24 GLU HB2 H 1 1.707 0.01 . 1 . . . . A 24 GLU HB2 . 34459 1 272 . 1 . 1 24 24 GLU HB3 H 1 2.158 0.01 . 1 . . . . A 24 GLU HB3 . 34459 1 273 . 1 . 1 24 24 GLU HG2 H 1 2.398 0.01 . 1 . . . . A 24 GLU HG2 . 34459 1 274 . 1 . 1 24 24 GLU HG3 H 1 2.449 0.01 . 1 . . . . A 24 GLU HG3 . 34459 1 275 . 1 . 1 24 24 GLU CA C 13 56.390 0.01 . 1 . . . . A 24 GLU CA . 34459 1 276 . 1 . 1 24 24 GLU CB C 13 30.646 0.01 . 1 . . . . A 24 GLU CB . 34459 1 277 . 1 . 1 24 24 GLU CG C 13 36.779 0.01 . 1 . . . . A 24 GLU CG . 34459 1 278 . 1 . 1 24 24 GLU N N 15 126.787 0.01 . 1 . . . . A 24 GLU N . 34459 1 279 . 1 . 1 25 25 MET H H 1 8.902 0.01 . 1 . . . . A 25 MET H . 34459 1 280 . 1 . 1 25 25 MET HA H 1 3.919 0.01 . 1 . . . . A 25 MET HA . 34459 1 281 . 1 . 1 25 25 MET HB2 H 1 1.933 0.01 . 1 . . . . A 25 MET HB2 . 34459 1 282 . 1 . 1 25 25 MET HB3 H 1 2.091 0.01 . 1 . . . . A 25 MET HB3 . 34459 1 283 . 1 . 1 25 25 MET HG2 H 1 2.088 0.01 . 1 . . . . A 25 MET HG2 . 34459 1 284 . 1 . 1 25 25 MET HG3 H 1 2.363 0.01 . 1 . . . . A 25 MET HG3 . 34459 1 285 . 1 . 1 25 25 MET HE1 H 1 1.872 0.01 . 1 . . . . A 25 MET HE1 . 34459 1 286 . 1 . 1 25 25 MET HE2 H 1 1.872 0.01 . 1 . . . . A 25 MET HE2 . 34459 1 287 . 1 . 1 25 25 MET HE3 H 1 1.872 0.01 . 1 . . . . A 25 MET HE3 . 34459 1 288 . 1 . 1 25 25 MET CA C 13 58.393 0.01 . 1 . . . . A 25 MET CA . 34459 1 289 . 1 . 1 25 25 MET CB C 13 30.381 0.01 . 1 . . . . A 25 MET CB . 34459 1 290 . 1 . 1 25 25 MET CG C 13 31.231 0.01 . 1 . . . . A 25 MET CG . 34459 1 291 . 1 . 1 25 25 MET CE C 13 16.343 0.01 . 1 . . . . A 25 MET CE . 34459 1 292 . 1 . 1 25 25 MET N N 15 124.152 0.01 . 1 . . . . A 25 MET N . 34459 1 293 . 1 . 1 26 26 TYR H H 1 8.661 0.01 . 1 . . . . A 26 TYR H . 34459 1 294 . 1 . 1 26 26 TYR HA H 1 4.264 0.01 . 1 . . . . A 26 TYR HA . 34459 1 295 . 1 . 1 26 26 TYR HB2 H 1 3.083 0.01 . 1 . . . . A 26 TYR HB2 . 34459 1 296 . 1 . 1 26 26 TYR HB3 H 1 3.186 0.01 . 1 . . . . A 26 TYR HB3 . 34459 1 297 . 1 . 1 26 26 TYR HD1 H 1 7.253 0.01 . 1 . . . . A 26 TYR HD1 . 34459 1 298 . 1 . 1 26 26 TYR HD2 H 1 7.253 0.01 . 1 . . . . A 26 TYR HD2 . 34459 1 299 . 1 . 1 26 26 TYR HE1 H 1 6.923 0.01 . 1 . . . . A 26 TYR HE1 . 34459 1 300 . 1 . 1 26 26 TYR HE2 H 1 6.923 0.01 . 1 . . . . A 26 TYR HE2 . 34459 1 301 . 1 . 1 26 26 TYR CA C 13 60.828 0.01 . 1 . . . . A 26 TYR CA . 34459 1 302 . 1 . 1 26 26 TYR CB C 13 36.120 0.01 . 1 . . . . A 26 TYR CB . 34459 1 303 . 1 . 1 26 26 TYR CD1 C 13 133.436 0.01 . 1 . . . . A 26 TYR CD1 . 34459 1 304 . 1 . 1 26 26 TYR CD2 C 13 133.436 0.01 . 1 . . . . A 26 TYR CD2 . 34459 1 305 . 1 . 1 26 26 TYR CE1 C 13 118.753 0.01 . 1 . . . . A 26 TYR CE1 . 34459 1 306 . 1 . 1 26 26 TYR CE2 C 13 118.753 0.01 . 1 . . . . A 26 TYR CE2 . 34459 1 307 . 1 . 1 26 26 TYR N N 15 114.713 0.01 . 1 . . . . A 26 TYR N . 34459 1 308 . 1 . 1 27 27 LYS H H 1 6.504 0.01 . 1 . . . . A 27 LYS H . 34459 1 309 . 1 . 1 27 27 LYS HA H 1 3.949 0.01 . 1 . . . . A 27 LYS HA . 34459 1 310 . 1 . 1 27 27 LYS HB2 H 1 1.628 0.01 . 1 . . . . A 27 LYS HB2 . 34459 1 311 . 1 . 1 27 27 LYS HB3 H 1 1.730 0.01 . 1 . . . . A 27 LYS HB3 . 34459 1 312 . 1 . 1 27 27 LYS HG2 H 1 0.891 0.01 . 1 . . . . A 27 LYS HG2 . 34459 1 313 . 1 . 1 27 27 LYS HG3 H 1 1.265 0.01 . 1 . . . . A 27 LYS HG3 . 34459 1 314 . 1 . 1 27 27 LYS HD2 H 1 1.650 0.01 . 1 . . . . A 27 LYS HD2 . 34459 1 315 . 1 . 1 27 27 LYS HD3 H 1 1.715 0.01 . 1 . . . . A 27 LYS HD3 . 34459 1 316 . 1 . 1 27 27 LYS HE2 H 1 2.973 0.01 . 2 . . . . A 27 LYS HE2 . 34459 1 317 . 1 . 1 27 27 LYS HE3 H 1 2.973 0.01 . 2 . . . . A 27 LYS HE3 . 34459 1 318 . 1 . 1 27 27 LYS HZ1 H 1 7.186 0.01 . 1 . . . . A 27 LYS HZ1 . 34459 1 319 . 1 . 1 27 27 LYS HZ2 H 1 7.186 0.01 . 1 . . . . A 27 LYS HZ2 . 34459 1 320 . 1 . 1 27 27 LYS HZ3 H 1 7.186 0.01 . 1 . . . . A 27 LYS HZ3 . 34459 1 321 . 1 . 1 27 27 LYS CA C 13 56.546 0.01 . 1 . . . . A 27 LYS CA . 34459 1 322 . 1 . 1 27 27 LYS CB C 13 31.183 0.01 . 1 . . . . A 27 LYS CB . 34459 1 323 . 1 . 1 27 27 LYS CG C 13 23.906 0.01 . 1 . . . . A 27 LYS CG . 34459 1 324 . 1 . 1 27 27 LYS CD C 13 28.066 0.01 . 1 . . . . A 27 LYS CD . 34459 1 325 . 1 . 1 27 27 LYS CE C 13 41.740 0.01 . 1 . . . . A 27 LYS CE . 34459 1 326 . 1 . 1 27 27 LYS N N 15 121.290 0.01 . 1 . . . . A 27 LYS N . 34459 1 327 . 1 . 1 28 28 PHE H H 1 8.352 0.01 . 1 . . . . A 28 PHE H . 34459 1 328 . 1 . 1 28 28 PHE HA H 1 3.782 0.01 . 1 . . . . A 28 PHE HA . 34459 1 329 . 1 . 1 28 28 PHE HB2 H 1 2.675 0.01 . 1 . . . . A 28 PHE HB2 . 34459 1 330 . 1 . 1 28 28 PHE HB3 H 1 3.167 0.01 . 1 . . . . A 28 PHE HB3 . 34459 1 331 . 1 . 1 28 28 PHE HD1 H 1 6.806 0.01 . 1 . . . . A 28 PHE HD1 . 34459 1 332 . 1 . 1 28 28 PHE HD2 H 1 6.806 0.01 . 1 . . . . A 28 PHE HD2 . 34459 1 333 . 1 . 1 28 28 PHE HE1 H 1 7.093 0.01 . 1 . . . . A 28 PHE HE1 . 34459 1 334 . 1 . 1 28 28 PHE HE2 H 1 7.093 0.01 . 1 . . . . A 28 PHE HE2 . 34459 1 335 . 1 . 1 28 28 PHE HZ H 1 6.145 0.01 . 1 . . . . A 28 PHE HZ . 34459 1 336 . 1 . 1 28 28 PHE CA C 13 60.759 0.01 . 1 . . . . A 28 PHE CA . 34459 1 337 . 1 . 1 28 28 PHE CB C 13 37.987 0.01 . 1 . . . . A 28 PHE CB . 34459 1 338 . 1 . 1 28 28 PHE CD1 C 13 131.436 0.01 . 1 . . . . A 28 PHE CD1 . 34459 1 339 . 1 . 1 28 28 PHE CD2 C 13 131.436 0.01 . 1 . . . . A 28 PHE CD2 . 34459 1 340 . 1 . 1 28 28 PHE CE1 C 13 131.802 0.01 . 1 . . . . A 28 PHE CE1 . 34459 1 341 . 1 . 1 28 28 PHE CE2 C 13 131.802 0.01 . 1 . . . . A 28 PHE CE2 . 34459 1 342 . 1 . 1 28 28 PHE CZ C 13 128.256 0.01 . 1 . . . . A 28 PHE CZ . 34459 1 343 . 1 . 1 28 28 PHE N N 15 123.314 0.01 . 1 . . . . A 28 PHE N . 34459 1 344 . 1 . 1 29 29 PHE H H 1 7.958 0.01 . 1 . . . . A 29 PHE H . 34459 1 345 . 1 . 1 29 29 PHE HA H 1 4.345 0.01 . 1 . . . . A 29 PHE HA . 34459 1 346 . 1 . 1 29 29 PHE HB2 H 1 3.177 0.01 . 1 . . . . A 29 PHE HB2 . 34459 1 347 . 1 . 1 29 29 PHE HB3 H 1 3.272 0.01 . 1 . . . . A 29 PHE HB3 . 34459 1 348 . 1 . 1 29 29 PHE HD1 H 1 7.393 0.01 . 1 . . . . A 29 PHE HD1 . 34459 1 349 . 1 . 1 29 29 PHE HD2 H 1 7.393 0.01 . 1 . . . . A 29 PHE HD2 . 34459 1 350 . 1 . 1 29 29 PHE HE1 H 1 7.326 0.01 . 5 . . . . A 29 PHE HE1 . 34459 1 351 . 1 . 1 29 29 PHE HE2 H 1 7.326 0.01 . 5 . . . . A 29 PHE HE2 . 34459 1 352 . 1 . 1 29 29 PHE HZ H 1 7.325 0.01 . 5 . . . . A 29 PHE HZ . 34459 1 353 . 1 . 1 29 29 PHE CA C 13 59.185 0.01 . 1 . . . . A 29 PHE CA . 34459 1 354 . 1 . 1 29 29 PHE CB C 13 36.729 0.01 . 1 . . . . A 29 PHE CB . 34459 1 355 . 1 . 1 29 29 PHE CD1 C 13 130.922 0.01 . 1 . . . . A 29 PHE CD1 . 34459 1 356 . 1 . 1 29 29 PHE CD2 C 13 130.922 0.01 . 1 . . . . A 29 PHE CD2 . 34459 1 357 . 1 . 1 29 29 PHE CE1 C 13 131.465 0.01 . 5 . . . . A 29 PHE CE1 . 34459 1 358 . 1 . 1 29 29 PHE CE2 C 13 131.465 0.01 . 5 . . . . A 29 PHE CE2 . 34459 1 359 . 1 . 1 29 29 PHE CZ C 13 129.979 0.01 . 5 . . . . A 29 PHE CZ . 34459 1 360 . 1 . 1 29 29 PHE N N 15 117.427 0.01 . 1 . . . . A 29 PHE N . 34459 1 361 . 1 . 1 30 30 GLU H H 1 7.260 0.01 . 1 . . . . A 30 GLU H . 34459 1 362 . 1 . 1 30 30 GLU HA H 1 4.055 0.01 . 1 . . . . A 30 GLU HA . 34459 1 363 . 1 . 1 30 30 GLU HB3 H 1 2.165 0.01 . 5 . . . . A 30 GLU HB3 . 34459 1 364 . 1 . 1 30 30 GLU HG2 H 1 2.264 0.01 . 1 . . . . A 30 GLU HG2 . 34459 1 365 . 1 . 1 30 30 GLU HG3 H 1 2.614 0.01 . 1 . . . . A 30 GLU HG3 . 34459 1 366 . 1 . 1 30 30 GLU CA C 13 59.614 0.01 . 1 . . . . A 30 GLU CA . 34459 1 367 . 1 . 1 30 30 GLU CB C 13 29.741 0.01 . 5 . . . . A 30 GLU CB . 34459 1 368 . 1 . 1 30 30 GLU CG C 13 36.139 0.01 . 1 . . . . A 30 GLU CG . 34459 1 369 . 1 . 1 30 30 GLU N N 15 120.305 0.01 . 1 . . . . A 30 GLU N . 34459 1 370 . 1 . 1 31 31 LEU H H 1 8.084 0.01 . 1 . . . . A 31 LEU H . 34459 1 371 . 1 . 1 31 31 LEU HA H 1 2.819 0.01 . 1 . . . . A 31 LEU HA . 34459 1 372 . 1 . 1 31 31 LEU HB2 H 1 0.417 0.01 . 1 . . . . A 31 LEU HB2 . 34459 1 373 . 1 . 1 31 31 LEU HB3 H 1 1.418 0.01 . 1 . . . . A 31 LEU HB3 . 34459 1 374 . 1 . 1 31 31 LEU HG H 1 -0.006 0.01 . 1 . . . . A 31 LEU HG . 34459 1 375 . 1 . 1 31 31 LEU HD11 H 1 0.376 0.01 . 1 . . . . A 31 LEU HD11 . 34459 1 376 . 1 . 1 31 31 LEU HD12 H 1 0.376 0.01 . 1 . . . . A 31 LEU HD12 . 34459 1 377 . 1 . 1 31 31 LEU HD13 H 1 0.376 0.01 . 1 . . . . A 31 LEU HD13 . 34459 1 378 . 1 . 1 31 31 LEU HD21 H 1 -0.505 0.01 . 1 . . . . A 31 LEU HD21 . 34459 1 379 . 1 . 1 31 31 LEU HD22 H 1 -0.505 0.01 . 1 . . . . A 31 LEU HD22 . 34459 1 380 . 1 . 1 31 31 LEU HD23 H 1 -0.505 0.01 . 1 . . . . A 31 LEU HD23 . 34459 1 381 . 1 . 1 31 31 LEU CA C 13 57.194 0.01 . 1 . . . . A 31 LEU CA . 34459 1 382 . 1 . 1 31 31 LEU CB C 13 40.444 0.01 . 1 . . . . A 31 LEU CB . 34459 1 383 . 1 . 1 31 31 LEU CG C 13 26.111 0.01 . 1 . . . . A 31 LEU CG . 34459 1 384 . 1 . 1 31 31 LEU CD1 C 13 23.614 0.01 . 1 . . . . A 31 LEU CD1 . 34459 1 385 . 1 . 1 31 31 LEU CD2 C 13 26.035 0.01 . 1 . . . . A 31 LEU CD2 . 34459 1 386 . 1 . 1 31 31 LEU N N 15 124.019 0.01 . 1 . . . . A 31 LEU N . 34459 1 387 . 1 . 1 32 32 MET H H 1 8.414 0.01 . 1 . . . . A 32 MET H . 34459 1 388 . 1 . 1 32 32 MET HA H 1 4.172 0.01 . 1 . . . . A 32 MET HA . 34459 1 389 . 1 . 1 32 32 MET HB2 H 1 1.025 0.01 . 1 . . . . A 32 MET HB2 . 34459 1 390 . 1 . 1 32 32 MET HB3 H 1 1.766 0.01 . 1 . . . . A 32 MET HB3 . 34459 1 391 . 1 . 1 32 32 MET HG2 H 1 2.223 0.01 . 1 . . . . A 32 MET HG2 . 34459 1 392 . 1 . 1 32 32 MET HG3 H 1 2.466 0.01 . 1 . . . . A 32 MET HG3 . 34459 1 393 . 1 . 1 32 32 MET HE1 H 1 1.395 0.01 . 1 . . . . A 32 MET HE1 . 34459 1 394 . 1 . 1 32 32 MET HE2 H 1 1.395 0.01 . 1 . . . . A 32 MET HE2 . 34459 1 395 . 1 . 1 32 32 MET HE3 H 1 1.395 0.01 . 1 . . . . A 32 MET HE3 . 34459 1 396 . 1 . 1 32 32 MET CA C 13 54.866 0.01 . 1 . . . . A 32 MET CA . 34459 1 397 . 1 . 1 32 32 MET CB C 13 29.679 0.01 . 1 . . . . A 32 MET CB . 34459 1 398 . 1 . 1 32 32 MET CG C 13 31.085 0.01 . 1 . . . . A 32 MET CG . 34459 1 399 . 1 . 1 32 32 MET CE C 13 14.915 0.01 . 1 . . . . A 32 MET CE . 34459 1 400 . 1 . 1 32 32 MET N N 15 118.921 0.01 . 1 . . . . A 32 MET N . 34459 1 401 . 1 . 1 33 33 ASN H H 1 8.135 0.01 . 1 . . . . A 33 ASN H . 34459 1 402 . 1 . 1 33 33 ASN HA H 1 4.523 0.01 . 1 . . . . A 33 ASN HA . 34459 1 403 . 1 . 1 33 33 ASN HB2 H 1 2.837 0.01 . 1 . . . . A 33 ASN HB2 . 34459 1 404 . 1 . 1 33 33 ASN HB3 H 1 2.939 0.01 . 1 . . . . A 33 ASN HB3 . 34459 1 405 . 1 . 1 33 33 ASN HD21 H 1 7.855 0.01 . 1 . . . . A 33 ASN HD21 . 34459 1 406 . 1 . 1 33 33 ASN HD22 H 1 6.966 0.01 . 1 . . . . A 33 ASN HD22 . 34459 1 407 . 1 . 1 33 33 ASN CA C 13 56.120 0.01 . 1 . . . . A 33 ASN CA . 34459 1 408 . 1 . 1 33 33 ASN CB C 13 38.407 0.01 . 1 . . . . A 33 ASN CB . 34459 1 409 . 1 . 1 33 33 ASN N N 15 120.286 0.01 . 1 . . . . A 33 ASN N . 34459 1 410 . 1 . 1 33 33 ASN ND2 N 15 112.914 0.01 . 1 . . . . A 33 ASN ND2 . 34459 1 411 . 1 . 1 34 34 SER H H 1 8.001 0.01 . 1 . . . . A 34 SER H . 34459 1 412 . 1 . 1 34 34 SER HA H 1 4.273 0.01 . 1 . . . . A 34 SER HA . 34459 1 413 . 1 . 1 34 34 SER HB2 H 1 3.917 0.01 . 2 . . . . A 34 SER HB2 . 34459 1 414 . 1 . 1 34 34 SER HB3 H 1 3.917 0.01 . 2 . . . . A 34 SER HB3 . 34459 1 415 . 1 . 1 34 34 SER CA C 13 61.541 0.01 . 1 . . . . A 34 SER CA . 34459 1 416 . 1 . 1 34 34 SER CB C 13 62.445 0.01 . 1 . . . . A 34 SER CB . 34459 1 417 . 1 . 1 34 34 SER N N 15 118.281 0.01 . 1 . . . . A 34 SER N . 34459 1 418 . 1 . 1 35 35 PHE H H 1 7.387 0.01 . 1 . . . . A 35 PHE H . 34459 1 419 . 1 . 1 35 35 PHE HA H 1 4.881 0.01 . 1 . . . . A 35 PHE HA . 34459 1 420 . 1 . 1 35 35 PHE HB2 H 1 2.817 0.01 . 1 . . . . A 35 PHE HB2 . 34459 1 421 . 1 . 1 35 35 PHE HB3 H 1 4.055 0.01 . 1 . . . . A 35 PHE HB3 . 34459 1 422 . 1 . 1 35 35 PHE HD1 H 1 7.589 0.01 . 1 . . . . A 35 PHE HD1 . 34459 1 423 . 1 . 1 35 35 PHE HD2 H 1 7.589 0.01 . 1 . . . . A 35 PHE HD2 . 34459 1 424 . 1 . 1 35 35 PHE HE1 H 1 7.326 0.01 . 5 . . . . A 35 PHE HE1 . 34459 1 425 . 1 . 1 35 35 PHE HE2 H 1 7.326 0.01 . 5 . . . . A 35 PHE HE2 . 34459 1 426 . 1 . 1 35 35 PHE HZ H 1 7.325 0.01 . 1 . . . . A 35 PHE HZ . 34459 1 427 . 1 . 1 35 35 PHE CA C 13 59.058 0.01 . 1 . . . . A 35 PHE CA . 34459 1 428 . 1 . 1 35 35 PHE CB C 13 40.450 0.01 . 1 . . . . A 35 PHE CB . 34459 1 429 . 1 . 1 35 35 PHE CD1 C 13 132.851 0.01 . 1 . . . . A 35 PHE CD1 . 34459 1 430 . 1 . 1 35 35 PHE CD2 C 13 132.851 0.01 . 1 . . . . A 35 PHE CD2 . 34459 1 431 . 1 . 1 35 35 PHE CE1 C 13 131.465 0.01 . 5 . . . . A 35 PHE CE1 . 34459 1 432 . 1 . 1 35 35 PHE CE2 C 13 131.465 0.01 . 5 . . . . A 35 PHE CE2 . 34459 1 433 . 1 . 1 35 35 PHE CZ C 13 129.184 0.01 . 1 . . . . A 35 PHE CZ . 34459 1 434 . 1 . 1 35 35 PHE N N 15 118.466 0.01 . 1 . . . . A 35 PHE N . 34459 1 435 . 1 . 1 36 36 GLY H H 1 8.025 0.01 . 1 . . . . A 36 GLY H . 34459 1 436 . 1 . 1 36 36 GLY HA2 H 1 3.788 0.01 . 1 . . . . A 36 GLY HA2 . 34459 1 437 . 1 . 1 36 36 GLY HA3 H 1 3.932 0.01 . 1 . . . . A 36 GLY HA3 . 34459 1 438 . 1 . 1 36 36 GLY CA C 13 46.261 0.01 . 1 . . . . A 36 GLY CA . 34459 1 439 . 1 . 1 36 36 GLY N N 15 108.702 0.01 . 1 . . . . A 36 GLY N . 34459 1 440 . 1 . 1 37 37 ILE H H 1 7.728 0.01 . 1 . . . . A 37 ILE H . 34459 1 441 . 1 . 1 37 37 ILE HA H 1 4.047 0.01 . 1 . . . . A 37 ILE HA . 34459 1 442 . 1 . 1 37 37 ILE HB H 1 1.687 0.01 . 1 . . . . A 37 ILE HB . 34459 1 443 . 1 . 1 37 37 ILE HG12 H 1 0.851 0.01 . 5 . . . . A 37 ILE HG12 . 34459 1 444 . 1 . 1 37 37 ILE HG13 H 1 1.851 0.01 . 1 . . . . A 37 ILE HG13 . 34459 1 445 . 1 . 1 37 37 ILE HG21 H 1 0.762 0.01 . 1 . . . . A 37 ILE HG21 . 34459 1 446 . 1 . 1 37 37 ILE HG22 H 1 0.762 0.01 . 1 . . . . A 37 ILE HG22 . 34459 1 447 . 1 . 1 37 37 ILE HG23 H 1 0.762 0.01 . 1 . . . . A 37 ILE HG23 . 34459 1 448 . 1 . 1 37 37 ILE HD11 H 1 0.975 0.01 . 1 . . . . A 37 ILE HD11 . 34459 1 449 . 1 . 1 37 37 ILE HD12 H 1 0.975 0.01 . 1 . . . . A 37 ILE HD12 . 34459 1 450 . 1 . 1 37 37 ILE HD13 H 1 0.975 0.01 . 1 . . . . A 37 ILE HD13 . 34459 1 451 . 1 . 1 37 37 ILE CA C 13 61.754 0.01 . 1 . . . . A 37 ILE CA . 34459 1 452 . 1 . 1 37 37 ILE CB C 13 38.802 0.01 . 1 . . . . A 37 ILE CB . 34459 1 453 . 1 . 1 37 37 ILE CG1 C 13 27.313 0.01 . 1 . . . . A 37 ILE CG1 . 34459 1 454 . 1 . 1 37 37 ILE CG2 C 13 17.295 0.01 . 1 . . . . A 37 ILE CG2 . 34459 1 455 . 1 . 1 37 37 ILE CD1 C 13 14.403 0.01 . 1 . . . . A 37 ILE CD1 . 34459 1 456 . 1 . 1 37 37 ILE N N 15 120.701 0.01 . 1 . . . . A 37 ILE N . 34459 1 457 . 1 . 1 38 38 ILE H H 1 8.500 0.01 . 1 . . . . A 38 ILE H . 34459 1 458 . 1 . 1 38 38 ILE HA H 1 4.255 0.01 . 1 . . . . A 38 ILE HA . 34459 1 459 . 1 . 1 38 38 ILE HB H 1 1.725 0.01 . 1 . . . . A 38 ILE HB . 34459 1 460 . 1 . 1 38 38 ILE HG12 H 1 1.082 0.01 . 5 . . . . A 38 ILE HG12 . 34459 1 461 . 1 . 1 38 38 ILE HG13 H 1 1.432 0.01 . 1 . . . . A 38 ILE HG13 . 34459 1 462 . 1 . 1 38 38 ILE HG21 H 1 0.804 0.01 . 1 . . . . A 38 ILE HG21 . 34459 1 463 . 1 . 1 38 38 ILE HG22 H 1 0.804 0.01 . 1 . . . . A 38 ILE HG22 . 34459 1 464 . 1 . 1 38 38 ILE HG23 H 1 0.804 0.01 . 1 . . . . A 38 ILE HG23 . 34459 1 465 . 1 . 1 38 38 ILE HD11 H 1 0.782 0.01 . 1 . . . . A 38 ILE HD11 . 34459 1 466 . 1 . 1 38 38 ILE HD12 H 1 0.782 0.01 . 1 . . . . A 38 ILE HD12 . 34459 1 467 . 1 . 1 38 38 ILE HD13 H 1 0.782 0.01 . 1 . . . . A 38 ILE HD13 . 34459 1 468 . 1 . 1 38 38 ILE CA C 13 59.696 0.01 . 1 . . . . A 38 ILE CA . 34459 1 469 . 1 . 1 38 38 ILE CB C 13 39.918 0.01 . 1 . . . . A 38 ILE CB . 34459 1 470 . 1 . 1 38 38 ILE CG1 C 13 26.815 0.01 . 1 . . . . A 38 ILE CG1 . 34459 1 471 . 1 . 1 38 38 ILE CG2 C 13 17.283 0.01 . 1 . . . . A 38 ILE CG2 . 34459 1 472 . 1 . 1 38 38 ILE CD1 C 13 12.629 0.01 . 1 . . . . A 38 ILE CD1 . 34459 1 473 . 1 . 1 38 38 ILE N N 15 128.287 0.01 . 1 . . . . A 38 ILE N . 34459 1 474 . 1 . 1 39 39 LEU H H 1 8.507 0.01 . 1 . . . . A 39 LEU H . 34459 1 475 . 1 . 1 39 39 LEU HA H 1 4.899 0.01 . 1 . . . . A 39 LEU HA . 34459 1 476 . 1 . 1 39 39 LEU HB2 H 1 1.545 0.01 . 1 . . . . A 39 LEU HB2 . 34459 1 477 . 1 . 1 39 39 LEU HB3 H 1 1.770 0.01 . 1 . . . . A 39 LEU HB3 . 34459 1 478 . 1 . 1 39 39 LEU HG H 1 1.768 0.01 . 1 . . . . A 39 LEU HG . 34459 1 479 . 1 . 1 39 39 LEU HD11 H 1 0.936 0.01 . 1 . . . . A 39 LEU HD11 . 34459 1 480 . 1 . 1 39 39 LEU HD12 H 1 0.936 0.01 . 1 . . . . A 39 LEU HD12 . 34459 1 481 . 1 . 1 39 39 LEU HD13 H 1 0.936 0.01 . 1 . . . . A 39 LEU HD13 . 34459 1 482 . 1 . 1 39 39 LEU HD21 H 1 0.680 0.01 . 1 . . . . A 39 LEU HD21 . 34459 1 483 . 1 . 1 39 39 LEU HD22 H 1 0.680 0.01 . 1 . . . . A 39 LEU HD22 . 34459 1 484 . 1 . 1 39 39 LEU HD23 H 1 0.680 0.01 . 1 . . . . A 39 LEU HD23 . 34459 1 485 . 1 . 1 39 39 LEU CA C 13 52.821 0.01 . 1 . . . . A 39 LEU CA . 34459 1 486 . 1 . 1 39 39 LEU CB C 13 45.406 0.01 . 1 . . . . A 39 LEU CB . 34459 1 487 . 1 . 1 39 39 LEU CG C 13 26.718 0.01 . 1 . . . . A 39 LEU CG . 34459 1 488 . 1 . 1 39 39 LEU CD1 C 13 23.232 0.01 . 1 . . . . A 39 LEU CD1 . 34459 1 489 . 1 . 1 39 39 LEU CD2 C 13 21.656 0.01 . 1 . . . . A 39 LEU CD2 . 34459 1 490 . 1 . 1 39 39 LEU N N 15 125.657 0.01 . 1 . . . . A 39 LEU N . 34459 1 491 . 1 . 1 40 40 THR H H 1 9.254 0.01 . 1 . . . . A 40 THR H . 34459 1 492 . 1 . 1 40 40 THR HA H 1 4.403 0.01 . 1 . . . . A 40 THR HA . 34459 1 493 . 1 . 1 40 40 THR HB H 1 4.726 0.01 . 1 . . . . A 40 THR HB . 34459 1 494 . 1 . 1 40 40 THR HG21 H 1 1.337 0.01 . 1 . . . . A 40 THR HG21 . 34459 1 495 . 1 . 1 40 40 THR HG22 H 1 1.337 0.01 . 1 . . . . A 40 THR HG22 . 34459 1 496 . 1 . 1 40 40 THR HG23 H 1 1.337 0.01 . 1 . . . . A 40 THR HG23 . 34459 1 497 . 1 . 1 40 40 THR CA C 13 60.774 0.01 . 1 . . . . A 40 THR CA . 34459 1 498 . 1 . 1 40 40 THR CB C 13 70.854 0.01 . 1 . . . . A 40 THR CB . 34459 1 499 . 1 . 1 40 40 THR CG2 C 13 21.531 0.01 . 1 . . . . A 40 THR CG2 . 34459 1 500 . 1 . 1 40 40 THR N N 15 113.253 0.01 . 1 . . . . A 40 THR N . 34459 1 501 . 1 . 1 41 41 ASN H H 1 9.235 0.01 . 1 . . . . A 41 ASN H . 34459 1 502 . 1 . 1 41 41 ASN HA H 1 4.327 0.01 . 1 . . . . A 41 ASN HA . 34459 1 503 . 1 . 1 41 41 ASN HB2 H 1 2.837 0.01 . 2 . . . . A 41 ASN HB2 . 34459 1 504 . 1 . 1 41 41 ASN HB3 H 1 2.837 0.01 . 2 . . . . A 41 ASN HB3 . 34459 1 505 . 1 . 1 41 41 ASN HD21 H 1 7.804 0.01 . 1 . . . . A 41 ASN HD21 . 34459 1 506 . 1 . 1 41 41 ASN HD22 H 1 7.094 0.01 . 1 . . . . A 41 ASN HD22 . 34459 1 507 . 1 . 1 41 41 ASN CA C 13 56.715 0.01 . 1 . . . . A 41 ASN CA . 34459 1 508 . 1 . 1 41 41 ASN CB C 13 37.132 0.01 . 1 . . . . A 41 ASN CB . 34459 1 509 . 1 . 1 41 41 ASN N N 15 120.187 0.01 . 1 . . . . A 41 ASN N . 34459 1 510 . 1 . 1 41 41 ASN ND2 N 15 113.197 0.01 . 1 . . . . A 41 ASN ND2 . 34459 1 511 . 1 . 1 42 42 ASP H H 1 8.628 0.01 . 1 . . . . A 42 ASP H . 34459 1 512 . 1 . 1 42 42 ASP HA H 1 4.400 0.01 . 1 . . . . A 42 ASP HA . 34459 1 513 . 1 . 1 42 42 ASP HB2 H 1 2.520 0.01 . 1 . . . . A 42 ASP HB2 . 34459 1 514 . 1 . 1 42 42 ASP HB3 H 1 2.617 0.01 . 1 . . . . A 42 ASP HB3 . 34459 1 515 . 1 . 1 42 42 ASP CA C 13 57.200 0.01 . 1 . . . . A 42 ASP CA . 34459 1 516 . 1 . 1 42 42 ASP CB C 13 40.013 0.01 . 1 . . . . A 42 ASP CB . 34459 1 517 . 1 . 1 42 42 ASP N N 15 120.027 0.01 . 1 . . . . A 42 ASP N . 34459 1 518 . 1 . 1 43 43 GLU H H 1 7.728 0.01 . 1 . . . . A 43 GLU H . 34459 1 519 . 1 . 1 43 43 GLU HA H 1 4.059 0.01 . 1 . . . . A 43 GLU HA . 34459 1 520 . 1 . 1 43 43 GLU HB2 H 1 2.000 0.01 . 1 . . . . A 43 GLU HB2 . 34459 1 521 . 1 . 1 43 43 GLU HB3 H 1 2.426 0.01 . 1 . . . . A 43 GLU HB3 . 34459 1 522 . 1 . 1 43 43 GLU HG2 H 1 2.294 0.01 . 2 . . . . A 43 GLU HG2 . 34459 1 523 . 1 . 1 43 43 GLU HG3 H 1 2.418 0.01 . 1 . . . . A 43 GLU HG3 . 34459 1 524 . 1 . 1 43 43 GLU CA C 13 58.859 0.01 . 1 . . . . A 43 GLU CA . 34459 1 525 . 1 . 1 43 43 GLU CB C 13 30.824 0.01 . 1 . . . . A 43 GLU CB . 34459 1 526 . 1 . 1 43 43 GLU CG C 13 37.384 0.01 . 1 . . . . A 43 GLU CG . 34459 1 527 . 1 . 1 43 43 GLU N N 15 120.868 0.01 . 1 . . . . A 43 GLU N . 34459 1 528 . 1 . 1 44 44 LYS H H 1 8.504 0.01 . 1 . . . . A 44 LYS H . 34459 1 529 . 1 . 1 44 44 LYS HA H 1 3.937 0.01 . 1 . . . . A 44 LYS HA . 34459 1 530 . 1 . 1 44 44 LYS HB2 H 1 1.943 0.01 . 2 . . . . A 44 LYS HB2 . 34459 1 531 . 1 . 1 44 44 LYS HB3 H 1 1.943 0.01 . 2 . . . . A 44 LYS HB3 . 34459 1 532 . 1 . 1 44 44 LYS HG2 H 1 1.179 0.01 . 1 . . . . A 44 LYS HG2 . 34459 1 533 . 1 . 1 44 44 LYS HG3 H 1 1.629 0.01 . 1 . . . . A 44 LYS HG3 . 34459 1 534 . 1 . 1 44 44 LYS HD2 H 1 1.404 0.01 . 1 . . . . A 44 LYS HD2 . 34459 1 535 . 1 . 1 44 44 LYS HD3 H 1 1.443 0.01 . 1 . . . . A 44 LYS HD3 . 34459 1 536 . 1 . 1 44 44 LYS HE2 H 1 2.287 0.01 . 1 . . . . A 44 LYS HE2 . 34459 1 537 . 1 . 1 44 44 LYS HE3 H 1 2.598 0.01 . 1 . . . . A 44 LYS HE3 . 34459 1 538 . 1 . 1 44 44 LYS HZ1 H 1 7.252 0.01 . 1 . . . . A 44 LYS HZ1 . 34459 1 539 . 1 . 1 44 44 LYS HZ2 H 1 7.252 0.01 . 1 . . . . A 44 LYS HZ2 . 34459 1 540 . 1 . 1 44 44 LYS HZ3 H 1 7.252 0.01 . 1 . . . . A 44 LYS HZ3 . 34459 1 541 . 1 . 1 44 44 LYS CA C 13 59.770 0.01 . 1 . . . . A 44 LYS CA . 34459 1 542 . 1 . 1 44 44 LYS CB C 13 32.639 0.01 . 1 . . . . A 44 LYS CB . 34459 1 543 . 1 . 1 44 44 LYS CG C 13 26.884 0.01 . 1 . . . . A 44 LYS CG . 34459 1 544 . 1 . 1 44 44 LYS CD C 13 29.614 0.01 . 1 . . . . A 44 LYS CD . 34459 1 545 . 1 . 1 44 44 LYS CE C 13 41.568 0.01 . 1 . . . . A 44 LYS CE . 34459 1 546 . 1 . 1 44 44 LYS N N 15 120.051 0.01 . 1 . . . . A 44 LYS N . 34459 1 547 . 1 . 1 45 45 ALA H H 1 7.730 0.01 . 1 . . . . A 45 ALA H . 34459 1 548 . 1 . 1 45 45 ALA HA H 1 4.193 0.01 . 1 . . . . A 45 ALA HA . 34459 1 549 . 1 . 1 45 45 ALA HB1 H 1 1.514 0.01 . 1 . . . . A 45 ALA HB1 . 34459 1 550 . 1 . 1 45 45 ALA HB2 H 1 1.514 0.01 . 1 . . . . A 45 ALA HB2 . 34459 1 551 . 1 . 1 45 45 ALA HB3 H 1 1.514 0.01 . 1 . . . . A 45 ALA HB3 . 34459 1 552 . 1 . 1 45 45 ALA CA C 13 53.698 0.01 . 1 . . . . A 45 ALA CA . 34459 1 553 . 1 . 1 45 45 ALA CB C 13 18.036 0.01 . 1 . . . . A 45 ALA CB . 34459 1 554 . 1 . 1 45 45 ALA N N 15 119.928 0.01 . 1 . . . . A 45 ALA N . 34459 1 555 . 1 . 1 46 46 ALA H H 1 7.134 0.01 . 1 . . . . A 46 ALA H . 34459 1 556 . 1 . 1 46 46 ALA HA H 1 4.426 0.01 . 1 . . . . A 46 ALA HA . 34459 1 557 . 1 . 1 46 46 ALA HB1 H 1 1.501 0.01 . 1 . . . . A 46 ALA HB1 . 34459 1 558 . 1 . 1 46 46 ALA HB2 H 1 1.501 0.01 . 1 . . . . A 46 ALA HB2 . 34459 1 559 . 1 . 1 46 46 ALA HB3 H 1 1.501 0.01 . 1 . . . . A 46 ALA HB3 . 34459 1 560 . 1 . 1 46 46 ALA CA C 13 51.391 0.01 . 1 . . . . A 46 ALA CA . 34459 1 561 . 1 . 1 46 46 ALA CB C 13 19.179 0.01 . 1 . . . . A 46 ALA CB . 34459 1 562 . 1 . 1 46 46 ALA N N 15 118.009 0.01 . 1 . . . . A 46 ALA N . 34459 1 563 . 1 . 1 47 47 LEU H H 1 7.233 0.01 . 1 . . . . A 47 LEU H . 34459 1 564 . 1 . 1 47 47 LEU HA H 1 4.313 0.01 . 1 . . . . A 47 LEU HA . 34459 1 565 . 1 . 1 47 47 LEU HB2 H 1 1.126 0.01 . 1 . . . . A 47 LEU HB2 . 34459 1 566 . 1 . 1 47 47 LEU HB3 H 1 1.793 0.01 . 1 . . . . A 47 LEU HB3 . 34459 1 567 . 1 . 1 47 47 LEU HG H 1 2.135 0.01 . 1 . . . . A 47 LEU HG . 34459 1 568 . 1 . 1 47 47 LEU HD11 H 1 1.066 0.01 . 1 . . . . A 47 LEU HD11 . 34459 1 569 . 1 . 1 47 47 LEU HD12 H 1 1.066 0.01 . 1 . . . . A 47 LEU HD12 . 34459 1 570 . 1 . 1 47 47 LEU HD13 H 1 1.066 0.01 . 1 . . . . A 47 LEU HD13 . 34459 1 571 . 1 . 1 47 47 LEU HD21 H 1 0.933 0.01 . 1 . . . . A 47 LEU HD21 . 34459 1 572 . 1 . 1 47 47 LEU HD22 H 1 0.933 0.01 . 1 . . . . A 47 LEU HD22 . 34459 1 573 . 1 . 1 47 47 LEU HD23 H 1 0.933 0.01 . 1 . . . . A 47 LEU HD23 . 34459 1 574 . 1 . 1 47 47 LEU CA C 13 53.563 0.01 . 1 . . . . A 47 LEU CA . 34459 1 575 . 1 . 1 47 47 LEU CB C 13 41.137 0.01 . 1 . . . . A 47 LEU CB . 34459 1 576 . 1 . 1 47 47 LEU CG C 13 26.448 0.01 . 1 . . . . A 47 LEU CG . 34459 1 577 . 1 . 1 47 47 LEU CD1 C 13 27.054 0.01 . 1 . . . . A 47 LEU CD1 . 34459 1 578 . 1 . 1 47 47 LEU CD2 C 13 26.113 0.01 . 1 . . . . A 47 LEU CD2 . 34459 1 579 . 1 . 1 47 47 LEU N N 15 121.748 0.01 . 1 . . . . A 47 LEU N . 34459 1 580 . 1 . 1 48 48 PRO HA H 1 4.390 0.01 . 1 . . . . A 48 PRO HA . 34459 1 581 . 1 . 1 48 48 PRO HB2 H 1 1.703 0.01 . 1 . . . . A 48 PRO HB2 . 34459 1 582 . 1 . 1 48 48 PRO HB3 H 1 2.055 0.01 . 1 . . . . A 48 PRO HB3 . 34459 1 583 . 1 . 1 48 48 PRO HG2 H 1 1.082 0.01 . 1 . . . . A 48 PRO HG2 . 34459 1 584 . 1 . 1 48 48 PRO HG3 H 1 1.390 0.01 . 1 . . . . A 48 PRO HG3 . 34459 1 585 . 1 . 1 48 48 PRO HD2 H 1 2.811 0.01 . 1 . . . . A 48 PRO HD2 . 34459 1 586 . 1 . 1 48 48 PRO HD3 H 1 3.543 0.01 . 1 . . . . A 48 PRO HD3 . 34459 1 587 . 1 . 1 48 48 PRO CA C 13 61.673 0.01 . 1 . . . . A 48 PRO CA . 34459 1 588 . 1 . 1 48 48 PRO CB C 13 31.706 0.01 . 1 . . . . A 48 PRO CB . 34459 1 589 . 1 . 1 48 48 PRO CG C 13 26.238 0.01 . 1 . . . . A 48 PRO CG . 34459 1 590 . 1 . 1 48 48 PRO CD C 13 49.727 0.01 . 1 . . . . A 48 PRO CD . 34459 1 591 . 1 . 1 49 49 ASN H H 1 8.020 0.01 . 1 . . . . A 49 ASN H . 34459 1 592 . 1 . 1 49 49 ASN HA H 1 4.353 0.01 . 1 . . . . A 49 ASN HA . 34459 1 593 . 1 . 1 49 49 ASN HB2 H 1 2.582 0.01 . 1 . . . . A 49 ASN HB2 . 34459 1 594 . 1 . 1 49 49 ASN HB3 H 1 2.647 0.01 . 5 . . . . A 49 ASN HB3 . 34459 1 595 . 1 . 1 49 49 ASN HD21 H 1 7.627 0.01 . 1 . . . . A 49 ASN HD21 . 34459 1 596 . 1 . 1 49 49 ASN HD22 H 1 6.967 0.01 . 1 . . . . A 49 ASN HD22 . 34459 1 597 . 1 . 1 49 49 ASN CA C 13 54.351 0.01 . 1 . . . . A 49 ASN CA . 34459 1 598 . 1 . 1 49 49 ASN CB C 13 38.846 0.01 . 1 . . . . A 49 ASN CB . 34459 1 599 . 1 . 1 49 49 ASN N N 15 113.147 0.01 . 1 . . . . A 49 ASN N . 34459 1 600 . 1 . 1 49 49 ASN ND2 N 15 113.431 0.01 . 1 . . . . A 49 ASN ND2 . 34459 1 601 . 1 . 1 50 50 ASP H H 1 7.537 0.01 . 1 . . . . A 50 ASP H . 34459 1 602 . 1 . 1 50 50 ASP HA H 1 4.606 0.01 . 1 . . . . A 50 ASP HA . 34459 1 603 . 1 . 1 50 50 ASP HB2 H 1 2.229 0.01 . 1 . . . . A 50 ASP HB2 . 34459 1 604 . 1 . 1 50 50 ASP HB3 H 1 2.352 0.01 . 1 . . . . A 50 ASP HB3 . 34459 1 605 . 1 . 1 50 50 ASP CA C 13 52.659 0.01 . 1 . . . . A 50 ASP CA . 34459 1 606 . 1 . 1 50 50 ASP CB C 13 41.093 0.01 . 1 . . . . A 50 ASP CB . 34459 1 607 . 1 . 1 50 50 ASP N N 15 117.345 0.01 . 1 . . . . A 50 ASP N . 34459 1 608 . 1 . 1 51 51 ILE H H 1 8.741 0.01 . 1 . . . . A 51 ILE H . 34459 1 609 . 1 . 1 51 51 ILE HA H 1 3.512 0.01 . 1 . . . . A 51 ILE HA . 34459 1 610 . 1 . 1 51 51 ILE HB H 1 1.464 0.01 . 1 . . . . A 51 ILE HB . 34459 1 611 . 1 . 1 51 51 ILE HG12 H 1 -0.022 0.01 . 1 . . . . A 51 ILE HG12 . 34459 1 612 . 1 . 1 51 51 ILE HG13 H 1 0.851 0.01 . 5 . . . . A 51 ILE HG13 . 34459 1 613 . 1 . 1 51 51 ILE HG21 H 1 0.521 0.01 . 1 . . . . A 51 ILE HG21 . 34459 1 614 . 1 . 1 51 51 ILE HG22 H 1 0.521 0.01 . 1 . . . . A 51 ILE HG22 . 34459 1 615 . 1 . 1 51 51 ILE HG23 H 1 0.521 0.01 . 1 . . . . A 51 ILE HG23 . 34459 1 616 . 1 . 1 51 51 ILE HD11 H 1 -0.224 0.01 . 1 . . . . A 51 ILE HD11 . 34459 1 617 . 1 . 1 51 51 ILE HD12 H 1 -0.224 0.01 . 1 . . . . A 51 ILE HD12 . 34459 1 618 . 1 . 1 51 51 ILE HD13 H 1 -0.224 0.01 . 1 . . . . A 51 ILE HD13 . 34459 1 619 . 1 . 1 51 51 ILE CA C 13 61.995 0.01 . 1 . . . . A 51 ILE CA . 34459 1 620 . 1 . 1 51 51 ILE CB C 13 38.285 0.01 . 1 . . . . A 51 ILE CB . 34459 1 621 . 1 . 1 51 51 ILE CG1 C 13 27.367 0.01 . 1 . . . . A 51 ILE CG1 . 34459 1 622 . 1 . 1 51 51 ILE CG2 C 13 17.935 0.01 . 1 . . . . A 51 ILE CG2 . 34459 1 623 . 1 . 1 51 51 ILE CD1 C 13 12.320 0.01 . 1 . . . . A 51 ILE CD1 . 34459 1 624 . 1 . 1 51 51 ILE N N 15 125.300 0.01 . 1 . . . . A 51 ILE N . 34459 1 625 . 1 . 1 52 52 ASN H H 1 7.360 0.01 . 1 . . . . A 52 ASN H . 34459 1 626 . 1 . 1 52 52 ASN HA H 1 5.334 0.01 . 1 . . . . A 52 ASN HA . 34459 1 627 . 1 . 1 52 52 ASN HB2 H 1 2.781 0.01 . 1 . . . . A 52 ASN HB2 . 34459 1 628 . 1 . 1 52 52 ASN HB3 H 1 3.361 0.01 . 1 . . . . A 52 ASN HB3 . 34459 1 629 . 1 . 1 52 52 ASN HD21 H 1 7.716 0.01 . 1 . . . . A 52 ASN HD21 . 34459 1 630 . 1 . 1 52 52 ASN HD22 H 1 6.894 0.01 . 1 . . . . A 52 ASN HD22 . 34459 1 631 . 1 . 1 52 52 ASN CA C 13 49.910 0.01 . 1 . . . . A 52 ASN CA . 34459 1 632 . 1 . 1 52 52 ASN CB C 13 40.253 0.01 . 1 . . . . A 52 ASN CB . 34459 1 633 . 1 . 1 52 52 ASN N N 15 124.416 0.01 . 1 . . . . A 52 ASN N . 34459 1 634 . 1 . 1 52 52 ASN ND2 N 15 111.418 0.01 . 1 . . . . A 52 ASN ND2 . 34459 1 635 . 1 . 1 53 53 MET H H 1 8.380 0.01 . 1 . . . . A 53 MET H . 34459 1 636 . 1 . 1 53 53 MET HA H 1 2.994 0.01 . 1 . . . . A 53 MET HA . 34459 1 637 . 1 . 1 53 53 MET HB2 H 1 1.570 0.01 . 1 . . . . A 53 MET HB2 . 34459 1 638 . 1 . 1 53 53 MET HB3 H 1 1.788 0.01 . 1 . . . . A 53 MET HB3 . 34459 1 639 . 1 . 1 53 53 MET HG2 H 1 2.130 0.01 . 1 . . . . A 53 MET HG2 . 34459 1 640 . 1 . 1 53 53 MET HG3 H 1 2.444 0.01 . 1 . . . . A 53 MET HG3 . 34459 1 641 . 1 . 1 53 53 MET HE1 H 1 2.261 0.01 . 1 . . . . A 53 MET HE1 . 34459 1 642 . 1 . 1 53 53 MET HE2 H 1 2.261 0.01 . 1 . . . . A 53 MET HE2 . 34459 1 643 . 1 . 1 53 53 MET HE3 H 1 2.261 0.01 . 1 . . . . A 53 MET HE3 . 34459 1 644 . 1 . 1 53 53 MET CA C 13 58.069 0.01 . 1 . . . . A 53 MET CA . 34459 1 645 . 1 . 1 53 53 MET CB C 13 31.351 0.01 . 1 . . . . A 53 MET CB . 34459 1 646 . 1 . 1 53 53 MET CG C 13 31.783 0.01 . 1 . . . . A 53 MET CG . 34459 1 647 . 1 . 1 53 53 MET CE C 13 18.141 0.01 . 1 . . . . A 53 MET CE . 34459 1 648 . 1 . 1 53 53 MET N N 15 119.864 0.01 . 1 . . . . A 53 MET N . 34459 1 649 . 1 . 1 54 54 ASP H H 1 8.082 0.01 . 1 . . . . A 54 ASP H . 34459 1 650 . 1 . 1 54 54 ASP HA H 1 4.181 0.01 . 1 . . . . A 54 ASP HA . 34459 1 651 . 1 . 1 54 54 ASP HB2 H 1 2.521 0.01 . 2 . . . . A 54 ASP HB2 . 34459 1 652 . 1 . 1 54 54 ASP HB3 H 1 2.521 0.01 . 2 . . . . A 54 ASP HB3 . 34459 1 653 . 1 . 1 54 54 ASP CA C 13 57.589 0.01 . 1 . . . . A 54 ASP CA . 34459 1 654 . 1 . 1 54 54 ASP CB C 13 40.488 0.01 . 1 . . . . A 54 ASP CB . 34459 1 655 . 1 . 1 54 54 ASP N N 15 117.421 0.01 . 1 . . . . A 54 ASP N . 34459 1 656 . 1 . 1 55 55 TYR H H 1 8.342 0.01 . 1 . . . . A 55 TYR H . 34459 1 657 . 1 . 1 55 55 TYR HA H 1 4.146 0.01 . 1 . . . . A 55 TYR HA . 34459 1 658 . 1 . 1 55 55 TYR HB2 H 1 2.917 0.01 . 1 . . . . A 55 TYR HB2 . 34459 1 659 . 1 . 1 55 55 TYR HB3 H 1 3.166 0.01 . 1 . . . . A 55 TYR HB3 . 34459 1 660 . 1 . 1 55 55 TYR HD1 H 1 7.016 0.01 . 1 . . . . A 55 TYR HD1 . 34459 1 661 . 1 . 1 55 55 TYR HD2 H 1 7.016 0.01 . 1 . . . . A 55 TYR HD2 . 34459 1 662 . 1 . 1 55 55 TYR HE1 H 1 6.672 0.01 . 1 . . . . A 55 TYR HE1 . 34459 1 663 . 1 . 1 55 55 TYR HE2 H 1 6.672 0.01 . 1 . . . . A 55 TYR HE2 . 34459 1 664 . 1 . 1 55 55 TYR CA C 13 60.052 0.01 . 1 . . . . A 55 TYR CA . 34459 1 665 . 1 . 1 55 55 TYR CB C 13 38.119 0.01 . 1 . . . . A 55 TYR CB . 34459 1 666 . 1 . 1 55 55 TYR CD1 C 13 133.778 0.01 . 1 . . . . A 55 TYR CD1 . 34459 1 667 . 1 . 1 55 55 TYR CD2 C 13 133.778 0.01 . 1 . . . . A 55 TYR CD2 . 34459 1 668 . 1 . 1 55 55 TYR CE1 C 13 117.978 0.01 . 1 . . . . A 55 TYR CE1 . 34459 1 669 . 1 . 1 55 55 TYR CE2 C 13 117.978 0.01 . 1 . . . . A 55 TYR CE2 . 34459 1 670 . 1 . 1 55 55 TYR N N 15 121.657 0.01 . 1 . . . . A 55 TYR N . 34459 1 671 . 1 . 1 56 56 TRP H H 1 8.415 0.01 . 1 . . . . A 56 TRP H . 34459 1 672 . 1 . 1 56 56 TRP HA H 1 4.781 0.01 . 1 . . . . A 56 TRP HA . 34459 1 673 . 1 . 1 56 56 TRP HB2 H 1 3.405 0.01 . 1 . . . . A 56 TRP HB2 . 34459 1 674 . 1 . 1 56 56 TRP HB3 H 1 3.456 0.01 . 1 . . . . A 56 TRP HB3 . 34459 1 675 . 1 . 1 56 56 TRP HD1 H 1 7.156 0.01 . 1 . . . . A 56 TRP HD1 . 34459 1 676 . 1 . 1 56 56 TRP HE1 H 1 10.299 0.01 . 1 . . . . A 56 TRP HE1 . 34459 1 677 . 1 . 1 56 56 TRP HE3 H 1 7.745 0.01 . 1 . . . . A 56 TRP HE3 . 34459 1 678 . 1 . 1 56 56 TRP HZ2 H 1 6.921 0.01 . 1 . . . . A 56 TRP HZ2 . 34459 1 679 . 1 . 1 56 56 TRP HZ3 H 1 6.686 0.01 . 1 . . . . A 56 TRP HZ3 . 34459 1 680 . 1 . 1 56 56 TRP HH2 H 1 6.649 0.01 . 1 . . . . A 56 TRP HH2 . 34459 1 681 . 1 . 1 56 56 TRP CA C 13 59.383 0.01 . 1 . . . . A 56 TRP CA . 34459 1 682 . 1 . 1 56 56 TRP CB C 13 30.239 0.01 . 1 . . . . A 56 TRP CB . 34459 1 683 . 1 . 1 56 56 TRP CD1 C 13 129.277 0.01 . 1 . . . . A 56 TRP CD1 . 34459 1 684 . 1 . 1 56 56 TRP CE3 C 13 123.883 0.01 . 1 . . . . A 56 TRP CE3 . 34459 1 685 . 1 . 1 56 56 TRP CZ2 C 13 114.121 0.01 . 1 . . . . A 56 TRP CZ2 . 34459 1 686 . 1 . 1 56 56 TRP CZ3 C 13 119.583 0.01 . 1 . . . . A 56 TRP CZ3 . 34459 1 687 . 1 . 1 56 56 TRP CH2 C 13 123.624 0.01 . 1 . . . . A 56 TRP CH2 . 34459 1 688 . 1 . 1 56 56 TRP N N 15 120.100 0.01 . 1 . . . . A 56 TRP N . 34459 1 689 . 1 . 1 56 56 TRP NE1 N 15 127.659 0.01 . 1 . . . . A 56 TRP NE1 . 34459 1 690 . 1 . 1 57 57 LEU H H 1 8.924 0.01 . 1 . . . . A 57 LEU H . 34459 1 691 . 1 . 1 57 57 LEU HA H 1 3.162 0.01 . 1 . . . . A 57 LEU HA . 34459 1 692 . 1 . 1 57 57 LEU HB2 H 1 1.182 0.01 . 1 . . . . A 57 LEU HB2 . 34459 1 693 . 1 . 1 57 57 LEU HB3 H 1 1.756 0.01 . 1 . . . . A 57 LEU HB3 . 34459 1 694 . 1 . 1 57 57 LEU HG H 1 1.777 0.01 . 1 . . . . A 57 LEU HG . 34459 1 695 . 1 . 1 57 57 LEU HD11 H 1 0.853 0.01 . 1 . . . . A 57 LEU HD11 . 34459 1 696 . 1 . 1 57 57 LEU HD12 H 1 0.853 0.01 . 1 . . . . A 57 LEU HD12 . 34459 1 697 . 1 . 1 57 57 LEU HD13 H 1 0.853 0.01 . 1 . . . . A 57 LEU HD13 . 34459 1 698 . 1 . 1 57 57 LEU HD21 H 1 0.741 0.01 . 1 . . . . A 57 LEU HD21 . 34459 1 699 . 1 . 1 57 57 LEU HD22 H 1 0.741 0.01 . 1 . . . . A 57 LEU HD22 . 34459 1 700 . 1 . 1 57 57 LEU HD23 H 1 0.741 0.01 . 1 . . . . A 57 LEU HD23 . 34459 1 701 . 1 . 1 57 57 LEU CA C 13 58.097 0.01 . 1 . . . . A 57 LEU CA . 34459 1 702 . 1 . 1 57 57 LEU CB C 13 40.774 0.01 . 1 . . . . A 57 LEU CB . 34459 1 703 . 1 . 1 57 57 LEU CG C 13 26.396 0.01 . 1 . . . . A 57 LEU CG . 34459 1 704 . 1 . 1 57 57 LEU CD1 C 13 25.239 0.01 . 1 . . . . A 57 LEU CD1 . 34459 1 705 . 1 . 1 57 57 LEU CD2 C 13 23.357 0.01 . 1 . . . . A 57 LEU CD2 . 34459 1 706 . 1 . 1 57 57 LEU N N 15 117.972 0.01 . 1 . . . . A 57 LEU N . 34459 1 707 . 1 . 1 58 58 ASN H H 1 7.360 0.01 . 1 . . . . A 58 ASN H . 34459 1 708 . 1 . 1 58 58 ASN HA H 1 4.180 0.01 . 1 . . . . A 58 ASN HA . 34459 1 709 . 1 . 1 58 58 ASN HB2 H 1 2.536 0.01 . 1 . . . . A 58 ASN HB2 . 34459 1 710 . 1 . 1 58 58 ASN HB3 H 1 2.647 0.01 . 5 . . . . A 58 ASN HB3 . 34459 1 711 . 1 . 1 58 58 ASN HD21 H 1 7.576 0.01 . 1 . . . . A 58 ASN HD21 . 34459 1 712 . 1 . 1 58 58 ASN HD22 H 1 6.934 0.01 . 1 . . . . A 58 ASN HD22 . 34459 1 713 . 1 . 1 58 58 ASN CA C 13 56.383 0.01 . 1 . . . . A 58 ASN CA . 34459 1 714 . 1 . 1 58 58 ASN CB C 13 38.799 0.01 . 1 . . . . A 58 ASN CB . 34459 1 715 . 1 . 1 58 58 ASN N N 15 115.930 0.01 . 1 . . . . A 58 ASN N . 34459 1 716 . 1 . 1 58 58 ASN ND2 N 15 111.596 0.01 . 1 . . . . A 58 ASN ND2 . 34459 1 717 . 1 . 1 59 59 PHE H H 1 8.356 0.01 . 1 . . . . A 59 PHE H . 34459 1 718 . 1 . 1 59 59 PHE HA H 1 3.988 0.01 . 1 . . . . A 59 PHE HA . 34459 1 719 . 1 . 1 59 59 PHE HB2 H 1 2.861 0.01 . 1 . . . . A 59 PHE HB2 . 34459 1 720 . 1 . 1 59 59 PHE HB3 H 1 3.399 0.01 . 1 . . . . A 59 PHE HB3 . 34459 1 721 . 1 . 1 59 59 PHE HD1 H 1 7.432 0.01 . 1 . . . . A 59 PHE HD1 . 34459 1 722 . 1 . 1 59 59 PHE HD2 H 1 7.432 0.01 . 1 . . . . A 59 PHE HD2 . 34459 1 723 . 1 . 1 59 59 PHE HE1 H 1 7.326 0.01 . 5 . . . . A 59 PHE HE1 . 34459 1 724 . 1 . 1 59 59 PHE HE2 H 1 7.326 0.01 . 5 . . . . A 59 PHE HE2 . 34459 1 725 . 1 . 1 59 59 PHE HZ H 1 7.325 0.01 . 5 . . . . A 59 PHE HZ . 34459 1 726 . 1 . 1 59 59 PHE CA C 13 61.342 0.01 . 1 . . . . A 59 PHE CA . 34459 1 727 . 1 . 1 59 59 PHE CB C 13 40.019 0.01 . 1 . . . . A 59 PHE CB . 34459 1 728 . 1 . 1 59 59 PHE CD1 C 13 132.398 0.01 . 1 . . . . A 59 PHE CD1 . 34459 1 729 . 1 . 1 59 59 PHE CD2 C 13 132.398 0.01 . 1 . . . . A 59 PHE CD2 . 34459 1 730 . 1 . 1 59 59 PHE CE1 C 13 131.465 0.01 . 5 . . . . A 59 PHE CE1 . 34459 1 731 . 1 . 1 59 59 PHE CE2 C 13 131.465 0.01 . 5 . . . . A 59 PHE CE2 . 34459 1 732 . 1 . 1 59 59 PHE CZ C 13 129.979 0.01 . 5 . . . . A 59 PHE CZ . 34459 1 733 . 1 . 1 59 59 PHE N N 15 122.919 0.01 . 1 . . . . A 59 PHE N . 34459 1 734 . 1 . 1 60 60 ALA H H 1 9.305 0.01 . 1 . . . . A 60 ALA H . 34459 1 735 . 1 . 1 60 60 ALA HA H 1 2.971 0.01 . 1 . . . . A 60 ALA HA . 34459 1 736 . 1 . 1 60 60 ALA HB1 H 1 -1.241 0.01 . 1 . . . . A 60 ALA HB1 . 34459 1 737 . 1 . 1 60 60 ALA HB2 H 1 -1.241 0.01 . 1 . . . . A 60 ALA HB2 . 34459 1 738 . 1 . 1 60 60 ALA HB3 H 1 -1.241 0.01 . 1 . . . . A 60 ALA HB3 . 34459 1 739 . 1 . 1 60 60 ALA CA C 13 55.049 0.01 . 1 . . . . A 60 ALA CA . 34459 1 740 . 1 . 1 60 60 ALA CB C 13 13.809 0.01 . 1 . . . . A 60 ALA CB . 34459 1 741 . 1 . 1 60 60 ALA N N 15 125.083 0.01 . 1 . . . . A 60 ALA N . 34459 1 742 . 1 . 1 61 61 LYS H H 1 7.195 0.01 . 1 . . . . A 61 LYS H . 34459 1 743 . 1 . 1 61 61 LYS HA H 1 4.228 0.01 . 1 . . . . A 61 LYS HA . 34459 1 744 . 1 . 1 61 61 LYS HB3 H 1 1.913 0.01 . 2 . . . . A 61 LYS HB3 . 34459 1 745 . 1 . 1 61 61 LYS HG2 H 1 1.546 0.01 . 1 . . . . A 61 LYS HG2 . 34459 1 746 . 1 . 1 61 61 LYS HG3 H 1 1.617 0.01 . 1 . . . . A 61 LYS HG3 . 34459 1 747 . 1 . 1 61 61 LYS HD2 H 1 1.705 0.01 . 2 . . . . A 61 LYS HD2 . 34459 1 748 . 1 . 1 61 61 LYS HD3 H 1 1.705 0.01 . 2 . . . . A 61 LYS HD3 . 34459 1 749 . 1 . 1 61 61 LYS HE2 H 1 2.922 0.01 . 1 . . . . A 61 LYS HE2 . 34459 1 750 . 1 . 1 61 61 LYS HE3 H 1 2.980 0.01 . 1 . . . . A 61 LYS HE3 . 34459 1 751 . 1 . 1 61 61 LYS HZ1 H 1 7.262 0.01 . 5 . . . . A 61 LYS HZ1 . 34459 1 752 . 1 . 1 61 61 LYS HZ2 H 1 7.262 0.01 . 5 . . . . A 61 LYS HZ2 . 34459 1 753 . 1 . 1 61 61 LYS HZ3 H 1 7.262 0.01 . 5 . . . . A 61 LYS HZ3 . 34459 1 754 . 1 . 1 61 61 LYS CA C 13 58.916 0.01 . 1 . . . . A 61 LYS CA . 34459 1 755 . 1 . 1 61 61 LYS CB C 13 31.745 0.01 . 1 . . . . A 61 LYS CB . 34459 1 756 . 1 . 1 61 61 LYS CG C 13 25.196 0.01 . 1 . . . . A 61 LYS CG . 34459 1 757 . 1 . 1 61 61 LYS CD C 13 28.637 0.01 . 1 . . . . A 61 LYS CD . 34459 1 758 . 1 . 1 61 61 LYS CE C 13 42.067 0.01 . 1 . . . . A 61 LYS CE . 34459 1 759 . 1 . 1 61 61 LYS N N 15 114.537 0.01 . 1 . . . . A 61 LYS N . 34459 1 760 . 1 . 1 62 62 LYS H H 1 7.149 0.01 . 1 . . . . A 62 LYS H . 34459 1 761 . 1 . 1 62 62 LYS HA H 1 4.037 0.01 . 1 . . . . A 62 LYS HA . 34459 1 762 . 1 . 1 62 62 LYS HB2 H 1 1.484 0.01 . 1 . . . . A 62 LYS HB2 . 34459 1 763 . 1 . 1 62 62 LYS HB3 H 1 1.570 0.01 . 1 . . . . A 62 LYS HB3 . 34459 1 764 . 1 . 1 62 62 LYS HG2 H 1 0.803 0.01 . 1 . . . . A 62 LYS HG2 . 34459 1 765 . 1 . 1 62 62 LYS HG3 H 1 1.115 0.01 . 1 . . . . A 62 LYS HG3 . 34459 1 766 . 1 . 1 62 62 LYS HD2 H 1 1.362 0.01 . 1 . . . . A 62 LYS HD2 . 34459 1 767 . 1 . 1 62 62 LYS HD3 H 1 1.430 0.01 . 1 . . . . A 62 LYS HD3 . 34459 1 768 . 1 . 1 62 62 LYS HE2 H 1 2.764 0.01 . 2 . . . . A 62 LYS HE2 . 34459 1 769 . 1 . 1 62 62 LYS HE3 H 1 2.764 0.01 . 2 . . . . A 62 LYS HE3 . 34459 1 770 . 1 . 1 62 62 LYS HZ1 H 1 7.343 0.01 . 1 . . . . A 62 LYS HZ1 . 34459 1 771 . 1 . 1 62 62 LYS HZ2 H 1 7.343 0.01 . 1 . . . . A 62 LYS HZ2 . 34459 1 772 . 1 . 1 62 62 LYS HZ3 H 1 7.343 0.01 . 1 . . . . A 62 LYS HZ3 . 34459 1 773 . 1 . 1 62 62 LYS CA C 13 57.530 0.01 . 1 . . . . A 62 LYS CA . 34459 1 774 . 1 . 1 62 62 LYS CB C 13 32.704 0.01 . 1 . . . . A 62 LYS CB . 34459 1 775 . 1 . 1 62 62 LYS CG C 13 24.561 0.01 . 1 . . . . A 62 LYS CG . 34459 1 776 . 1 . 1 62 62 LYS CD C 13 28.822 0.01 . 1 . . . . A 62 LYS CD . 34459 1 777 . 1 . 1 62 62 LYS CE C 13 41.819 0.01 . 1 . . . . A 62 LYS CE . 34459 1 778 . 1 . 1 62 62 LYS N N 15 116.635 0.01 . 1 . . . . A 62 LYS N . 34459 1 779 . 1 . 1 63 63 HIS H H 1 7.526 0.01 . 1 . . . . A 63 HIS H . 34459 1 780 . 1 . 1 63 63 HIS HA H 1 4.403 0.01 . 1 . . . . A 63 HIS HA . 34459 1 781 . 1 . 1 63 63 HIS HB2 H 1 3.010 0.01 . 2 . . . . A 63 HIS HB2 . 34459 1 782 . 1 . 1 63 63 HIS HB3 H 1 3.010 0.01 . 2 . . . . A 63 HIS HB3 . 34459 1 783 . 1 . 1 63 63 HIS HD2 H 1 6.248 0.01 . 1 . . . . A 63 HIS HD2 . 34459 1 784 . 1 . 1 63 63 HIS HE1 H 1 8.016 0.01 . 1 . . . . A 63 HIS HE1 . 34459 1 785 . 1 . 1 63 63 HIS CA C 13 57.150 0.01 . 1 . . . . A 63 HIS CA . 34459 1 786 . 1 . 1 63 63 HIS CB C 13 31.551 0.01 . 1 . . . . A 63 HIS CB . 34459 1 787 . 1 . 1 63 63 HIS CD2 C 13 121.627 0.01 . 1 . . . . A 63 HIS CD2 . 34459 1 788 . 1 . 1 63 63 HIS CE1 C 13 137.421 0.01 . 1 . . . . A 63 HIS CE1 . 34459 1 789 . 1 . 1 63 63 HIS N N 15 113.845 0.01 . 1 . . . . A 63 HIS N . 34459 1 790 . 1 . 1 64 64 TYR H H 1 8.687 0.01 . 1 . . . . A 64 TYR H . 34459 1 791 . 1 . 1 64 64 TYR HA H 1 3.993 0.01 . 1 . . . . A 64 TYR HA . 34459 1 792 . 1 . 1 64 64 TYR HB2 H 1 3.161 0.01 . 1 . . . . A 64 TYR HB2 . 34459 1 793 . 1 . 1 64 64 TYR HB3 H 1 3.308 0.01 . 1 . . . . A 64 TYR HB3 . 34459 1 794 . 1 . 1 64 64 TYR HD1 H 1 7.400 0.01 . 1 . . . . A 64 TYR HD1 . 34459 1 795 . 1 . 1 64 64 TYR HD2 H 1 7.400 0.01 . 1 . . . . A 64 TYR HD2 . 34459 1 796 . 1 . 1 64 64 TYR HE1 H 1 7.009 0.01 . 1 . . . . A 64 TYR HE1 . 34459 1 797 . 1 . 1 64 64 TYR HE2 H 1 7.009 0.01 . 1 . . . . A 64 TYR HE2 . 34459 1 798 . 1 . 1 64 64 TYR CA C 13 59.588 0.01 . 1 . . . . A 64 TYR CA . 34459 1 799 . 1 . 1 64 64 TYR CB C 13 38.103 0.01 . 1 . . . . A 64 TYR CB . 34459 1 800 . 1 . 1 64 64 TYR CD1 C 13 134.025 0.01 . 1 . . . . A 64 TYR CD1 . 34459 1 801 . 1 . 1 64 64 TYR CD2 C 13 134.025 0.01 . 1 . . . . A 64 TYR CD2 . 34459 1 802 . 1 . 1 64 64 TYR CE1 C 13 118.652 0.01 . 1 . . . . A 64 TYR CE1 . 34459 1 803 . 1 . 1 64 64 TYR CE2 C 13 118.652 0.01 . 1 . . . . A 64 TYR CE2 . 34459 1 804 . 1 . 1 64 64 TYR N N 15 122.602 0.01 . 1 . . . . A 64 TYR N . 34459 1 805 . 1 . 1 65 65 ASN H H 1 7.648 0.01 . 1 . . . . A 65 ASN H . 34459 1 806 . 1 . 1 65 65 ASN HA H 1 4.671 0.01 . 1 . . . . A 65 ASN HA . 34459 1 807 . 1 . 1 65 65 ASN HB2 H 1 2.535 0.01 . 1 . . . . A 65 ASN HB2 . 34459 1 808 . 1 . 1 65 65 ASN HB3 H 1 2.753 0.01 . 1 . . . . A 65 ASN HB3 . 34459 1 809 . 1 . 1 65 65 ASN HD21 H 1 7.601 0.01 . 1 . . . . A 65 ASN HD21 . 34459 1 810 . 1 . 1 65 65 ASN HD22 H 1 6.875 0.01 . 1 . . . . A 65 ASN HD22 . 34459 1 811 . 1 . 1 65 65 ASN CA C 13 51.451 0.01 . 1 . . . . A 65 ASN CA . 34459 1 812 . 1 . 1 65 65 ASN CB C 13 37.622 0.01 . 1 . . . . A 65 ASN CB . 34459 1 813 . 1 . 1 65 65 ASN N N 15 124.708 0.01 . 1 . . . . A 65 ASN N . 34459 1 814 . 1 . 1 65 65 ASN ND2 N 15 113.058 0.01 . 1 . . . . A 65 ASN ND2 . 34459 1 815 . 1 . 1 66 66 TYR H H 1 8.071 0.01 . 1 . . . . A 66 TYR H . 34459 1 816 . 1 . 1 66 66 TYR HA H 1 4.490 0.01 . 1 . . . . A 66 TYR HA . 34459 1 817 . 1 . 1 66 66 TYR HB2 H 1 2.909 0.01 . 2 . . . . A 66 TYR HB2 . 34459 1 818 . 1 . 1 66 66 TYR HB3 H 1 2.909 0.01 . 2 . . . . A 66 TYR HB3 . 34459 1 819 . 1 . 1 66 66 TYR HD1 H 1 6.531 0.01 . 1 . . . . A 66 TYR HD1 . 34459 1 820 . 1 . 1 66 66 TYR HD2 H 1 6.531 0.01 . 1 . . . . A 66 TYR HD2 . 34459 1 821 . 1 . 1 66 66 TYR HE1 H 1 6.971 0.01 . 1 . . . . A 66 TYR HE1 . 34459 1 822 . 1 . 1 66 66 TYR HE2 H 1 6.971 0.01 . 1 . . . . A 66 TYR HE2 . 34459 1 823 . 1 . 1 66 66 TYR CA C 13 56.275 0.01 . 1 . . . . A 66 TYR CA . 34459 1 824 . 1 . 1 66 66 TYR CB C 13 38.908 0.01 . 1 . . . . A 66 TYR CB . 34459 1 825 . 1 . 1 66 66 TYR CD1 C 13 133.004 0.01 . 1 . . . . A 66 TYR CD1 . 34459 1 826 . 1 . 1 66 66 TYR CD2 C 13 133.004 0.01 . 1 . . . . A 66 TYR CD2 . 34459 1 827 . 1 . 1 66 66 TYR CE1 C 13 118.857 0.01 . 1 . . . . A 66 TYR CE1 . 34459 1 828 . 1 . 1 66 66 TYR CE2 C 13 118.857 0.01 . 1 . . . . A 66 TYR CE2 . 34459 1 829 . 1 . 1 66 66 TYR N N 15 121.784 0.01 . 1 . . . . A 66 TYR N . 34459 1 830 . 1 . 1 67 67 GLU H H 1 8.151 0.01 . 1 . . . . A 67 GLU H . 34459 1 831 . 1 . 1 67 67 GLU HA H 1 4.229 0.01 . 1 . . . . A 67 GLU HA . 34459 1 832 . 1 . 1 67 67 GLU HB2 H 1 1.969 0.01 . 1 . . . . A 67 GLU HB2 . 34459 1 833 . 1 . 1 67 67 GLU HB3 H 1 2.072 0.01 . 1 . . . . A 67 GLU HB3 . 34459 1 834 . 1 . 1 67 67 GLU HG2 H 1 2.208 0.01 . 1 . . . . A 67 GLU HG2 . 34459 1 835 . 1 . 1 67 67 GLU HG3 H 1 2.255 0.01 . 1 . . . . A 67 GLU HG3 . 34459 1 836 . 1 . 1 67 67 GLU CA C 13 56.641 0.01 . 1 . . . . A 67 GLU CA . 34459 1 837 . 1 . 1 67 67 GLU CB C 13 29.713 0.01 . 1 . . . . A 67 GLU CB . 34459 1 838 . 1 . 1 67 67 GLU CG C 13 36.413 0.01 . 1 . . . . A 67 GLU CG . 34459 1 839 . 1 . 1 67 67 GLU N N 15 119.133 0.01 . 1 . . . . A 67 GLU N . 34459 1 840 . 1 . 1 68 68 GLN H H 1 7.752 0.01 . 1 . . . . A 68 GLN H . 34459 1 841 . 1 . 1 68 68 GLN HA H 1 4.522 0.01 . 1 . . . . A 68 GLN HA . 34459 1 842 . 1 . 1 68 68 GLN HB2 H 1 1.897 0.01 . 5 . . . . A 68 GLN HB2 . 34459 1 843 . 1 . 1 68 68 GLN HB3 H 1 1.990 0.01 . 1 . . . . A 68 GLN HB3 . 34459 1 844 . 1 . 1 68 68 GLN HG2 H 1 2.278 0.01 . 1 . . . . A 68 GLN HG2 . 34459 1 845 . 1 . 1 68 68 GLN HG3 H 1 2.312 0.01 . 1 . . . . A 68 GLN HG3 . 34459 1 846 . 1 . 1 68 68 GLN HE21 H 1 7.552 0.01 . 1 . . . . A 68 GLN HE21 . 34459 1 847 . 1 . 1 68 68 GLN HE22 H 1 6.979 0.01 . 1 . . . . A 68 GLN HE22 . 34459 1 848 . 1 . 1 68 68 GLN CA C 13 53.461 0.01 . 1 . . . . A 68 GLN CA . 34459 1 849 . 1 . 1 68 68 GLN CB C 13 28.936 0.01 . 1 . . . . A 68 GLN CB . 34459 1 850 . 1 . 1 68 68 GLN CG C 13 33.294 0.01 . 1 . . . . A 68 GLN CG . 34459 1 851 . 1 . 1 68 68 GLN N N 15 120.337 0.01 . 1 . . . . A 68 GLN N . 34459 1 852 . 1 . 1 68 68 GLN NE2 N 15 115.281 0.01 . 1 . . . . A 68 GLN NE2 . 34459 1 853 . 1 . 1 69 69 PRO HA H 1 4.363 0.01 . 1 . . . . A 69 PRO HA . 34459 1 854 . 1 . 1 69 69 PRO HB2 H 1 1.732 0.01 . 1 . . . . A 69 PRO HB2 . 34459 1 855 . 1 . 1 69 69 PRO HB3 H 1 2.214 0.01 . 1 . . . . A 69 PRO HB3 . 34459 1 856 . 1 . 1 69 69 PRO HG2 H 1 1.930 0.01 . 1 . . . . A 69 PRO HG2 . 34459 1 857 . 1 . 1 69 69 PRO HG3 H 1 1.966 0.01 . 1 . . . . A 69 PRO HG3 . 34459 1 858 . 1 . 1 69 69 PRO HD2 H 1 3.583 0.01 . 1 . . . . A 69 PRO HD2 . 34459 1 859 . 1 . 1 69 69 PRO HD3 H 1 3.650 0.01 . 1 . . . . A 69 PRO HD3 . 34459 1 860 . 1 . 1 69 69 PRO CA C 13 63.259 0.01 . 1 . . . . A 69 PRO CA . 34459 1 861 . 1 . 1 69 69 PRO CB C 13 31.850 0.01 . 1 . . . . A 69 PRO CB . 34459 1 862 . 1 . 1 69 69 PRO CG C 13 27.228 0.01 . 1 . . . . A 69 PRO CG . 34459 1 863 . 1 . 1 69 69 PRO CD C 13 50.271 0.01 . 1 . . . . A 69 PRO CD . 34459 1 864 . 1 . 1 70 70 PHE H H 1 8.277 0.01 . 1 . . . . A 70 PHE H . 34459 1 865 . 1 . 1 70 70 PHE HA H 1 4.536 0.01 . 5 . . . . A 70 PHE HA . 34459 1 866 . 1 . 1 70 70 PHE HB2 H 1 3.027 0.01 . 1 . . . . A 70 PHE HB2 . 34459 1 867 . 1 . 1 70 70 PHE HB3 H 1 3.066 0.01 . 1 . . . . A 70 PHE HB3 . 34459 1 868 . 1 . 1 70 70 PHE HD1 H 1 7.237 0.01 . 1 . . . . A 70 PHE HD1 . 34459 1 869 . 1 . 1 70 70 PHE HD2 H 1 7.237 0.01 . 1 . . . . A 70 PHE HD2 . 34459 1 870 . 1 . 1 70 70 PHE HE1 H 1 7.326 0.01 . 5 . . . . A 70 PHE HE1 . 34459 1 871 . 1 . 1 70 70 PHE HE2 H 1 7.326 0.01 . 5 . . . . A 70 PHE HE2 . 34459 1 872 . 1 . 1 70 70 PHE HZ H 1 7.325 0.01 . 5 . . . . A 70 PHE HZ . 34459 1 873 . 1 . 1 70 70 PHE CA C 13 57.666 0.01 . 5 . . . . A 70 PHE CA . 34459 1 874 . 1 . 1 70 70 PHE CB C 13 39.388 0.01 . 1 . . . . A 70 PHE CB . 34459 1 875 . 1 . 1 70 70 PHE CD1 C 13 132.045 0.01 . 1 . . . . A 70 PHE CD1 . 34459 1 876 . 1 . 1 70 70 PHE CD2 C 13 132.045 0.01 . 1 . . . . A 70 PHE CD2 . 34459 1 877 . 1 . 1 70 70 PHE CE1 C 13 131.465 0.01 . 5 . . . . A 70 PHE CE1 . 34459 1 878 . 1 . 1 70 70 PHE CE2 C 13 131.465 0.01 . 5 . . . . A 70 PHE CE2 . 34459 1 879 . 1 . 1 70 70 PHE CZ C 13 129.979 0.01 . 5 . . . . A 70 PHE CZ . 34459 1 880 . 1 . 1 70 70 PHE N N 15 120.428 0.01 . 1 . . . . A 70 PHE N . 34459 1 881 . 1 . 1 71 71 LYS H H 1 8.035 0.01 . 1 . . . . A 71 LYS H . 34459 1 882 . 1 . 1 71 71 LYS HA H 1 4.195 0.01 . 1 . . . . A 71 LYS HA . 34459 1 883 . 1 . 1 71 71 LYS HB2 H 1 1.606 0.01 . 1 . . . . A 71 LYS HB2 . 34459 1 884 . 1 . 1 71 71 LYS HB3 H 1 1.644 0.01 . 1 . . . . A 71 LYS HB3 . 34459 1 885 . 1 . 1 71 71 LYS HG2 H 1 1.239 0.01 . 1 . . . . A 71 LYS HG2 . 34459 1 886 . 1 . 1 71 71 LYS HG3 H 1 1.281 0.01 . 1 . . . . A 71 LYS HG3 . 34459 1 887 . 1 . 1 71 71 LYS HD2 H 1 1.583 0.01 . 1 . . . . A 71 LYS HD2 . 34459 1 888 . 1 . 1 71 71 LYS HD3 H 1 1.649 0.01 . 1 . . . . A 71 LYS HD3 . 34459 1 889 . 1 . 1 71 71 LYS HE2 H 1 2.924 0.01 . 2 . . . . A 71 LYS HE2 . 34459 1 890 . 1 . 1 71 71 LYS HE3 H 1 2.924 0.01 . 2 . . . . A 71 LYS HE3 . 34459 1 891 . 1 . 1 71 71 LYS HZ1 H 1 7.262 0.01 . 5 . . . . A 71 LYS HZ1 . 34459 1 892 . 1 . 1 71 71 LYS HZ2 H 1 7.262 0.01 . 5 . . . . A 71 LYS HZ2 . 34459 1 893 . 1 . 1 71 71 LYS HZ3 H 1 7.262 0.01 . 5 . . . . A 71 LYS HZ3 . 34459 1 894 . 1 . 1 71 71 LYS CA C 13 55.801 0.01 . 1 . . . . A 71 LYS CA . 34459 1 895 . 1 . 1 71 71 LYS CB C 13 33.139 0.01 . 1 . . . . A 71 LYS CB . 34459 1 896 . 1 . 1 71 71 LYS CG C 13 24.380 0.01 . 1 . . . . A 71 LYS CG . 34459 1 897 . 1 . 1 71 71 LYS CD C 13 29.635 0.01 . 1 . . . . A 71 LYS CD . 34459 1 898 . 1 . 1 71 71 LYS CE C 13 41.932 0.01 . 1 . . . . A 71 LYS CE . 34459 1 899 . 1 . 1 71 71 LYS N N 15 124.330 0.01 . 1 . . . . A 71 LYS N . 34459 1 900 . 1 . 1 72 72 HIS H H 1 8.298 0.01 . 1 . . . . A 72 HIS H . 34459 1 901 . 1 . 1 72 72 HIS HA H 1 4.536 0.01 . 5 . . . . A 72 HIS HA . 34459 1 902 . 1 . 1 72 72 HIS HB2 H 1 3.032 0.01 . 1 . . . . A 72 HIS HB2 . 34459 1 903 . 1 . 1 72 72 HIS HB3 H 1 3.098 0.01 . 1 . . . . A 72 HIS HB3 . 34459 1 904 . 1 . 1 72 72 HIS HD2 H 1 7.095 0.01 . 1 . . . . A 72 HIS HD2 . 34459 1 905 . 1 . 1 72 72 HIS HE1 H 1 8.011 0.01 . 1 . . . . A 72 HIS HE1 . 34459 1 906 . 1 . 1 72 72 HIS CA C 13 57.666 0.01 . 5 . . . . A 72 HIS CA . 34459 1 907 . 1 . 1 72 72 HIS CB C 13 30.417 0.01 . 1 . . . . A 72 HIS CB . 34459 1 908 . 1 . 1 72 72 HIS CD2 C 13 120.092 0.01 . 1 . . . . A 72 HIS CD2 . 34459 1 909 . 1 . 1 72 72 HIS CE1 C 13 138.261 0.01 . 1 . . . . A 72 HIS CE1 . 34459 1 910 . 1 . 1 72 72 HIS N N 15 120.638 0.01 . 1 . . . . A 72 HIS N . 34459 1 911 . 1 . 1 73 73 ILE H H 1 8.120 0.01 . 1 . . . . A 73 ILE H . 34459 1 912 . 1 . 1 73 73 ILE HA H 1 4.133 0.01 . 1 . . . . A 73 ILE HA . 34459 1 913 . 1 . 1 73 73 ILE HB H 1 1.820 0.01 . 1 . . . . A 73 ILE HB . 34459 1 914 . 1 . 1 73 73 ILE HG12 H 1 1.082 0.01 . 5 . . . . A 73 ILE HG12 . 34459 1 915 . 1 . 1 73 73 ILE HG13 H 1 1.390 0.01 . 1 . . . . A 73 ILE HG13 . 34459 1 916 . 1 . 1 73 73 ILE HG21 H 1 0.863 0.01 . 1 . . . . A 73 ILE HG21 . 34459 1 917 . 1 . 1 73 73 ILE HG22 H 1 0.863 0.01 . 1 . . . . A 73 ILE HG22 . 34459 1 918 . 1 . 1 73 73 ILE HG23 H 1 0.863 0.01 . 1 . . . . A 73 ILE HG23 . 34459 1 919 . 1 . 1 73 73 ILE HD11 H 1 0.805 0.01 . 1 . . . . A 73 ILE HD11 . 34459 1 920 . 1 . 1 73 73 ILE HD12 H 1 0.805 0.01 . 1 . . . . A 73 ILE HD12 . 34459 1 921 . 1 . 1 73 73 ILE HD13 H 1 0.805 0.01 . 1 . . . . A 73 ILE HD13 . 34459 1 922 . 1 . 1 73 73 ILE CA C 13 60.885 0.01 . 1 . . . . A 73 ILE CA . 34459 1 923 . 1 . 1 73 73 ILE CB C 13 38.771 0.01 . 1 . . . . A 73 ILE CB . 34459 1 924 . 1 . 1 73 73 ILE CG1 C 13 26.815 0.01 . 1 . . . . A 73 ILE CG1 . 34459 1 925 . 1 . 1 73 73 ILE CG2 C 13 17.316 0.01 . 1 . . . . A 73 ILE CG2 . 34459 1 926 . 1 . 1 73 73 ILE CD1 C 13 12.766 0.01 . 1 . . . . A 73 ILE CD1 . 34459 1 927 . 1 . 1 73 73 ILE N N 15 122.906 0.01 . 1 . . . . A 73 ILE N . 34459 1 928 . 1 . 1 74 74 ASN H H 1 8.099 0.01 . 1 . . . . A 74 ASN H . 34459 1 929 . 1 . 1 74 74 ASN HA H 1 4.414 0.01 . 1 . . . . A 74 ASN HA . 34459 1 930 . 1 . 1 74 74 ASN HB2 H 1 2.631 0.01 . 1 . . . . A 74 ASN HB2 . 34459 1 931 . 1 . 1 74 74 ASN HB3 H 1 2.732 0.01 . 1 . . . . A 74 ASN HB3 . 34459 1 932 . 1 . 1 74 74 ASN HD21 H 1 7.577 0.01 . 1 . . . . A 74 ASN HD21 . 34459 1 933 . 1 . 1 74 74 ASN HD22 H 1 6.875 0.01 . 1 . . . . A 74 ASN HD22 . 34459 1 934 . 1 . 1 74 74 ASN CA C 13 54.744 0.01 . 1 . . . . A 74 ASN CA . 34459 1 935 . 1 . 1 74 74 ASN CB C 13 40.199 0.01 . 1 . . . . A 74 ASN CB . 34459 1 936 . 1 . 1 74 74 ASN N N 15 127.865 0.01 . 1 . . . . A 74 ASN N . 34459 1 937 . 1 . 1 74 74 ASN ND2 N 15 113.146 0.01 . 1 . . . . A 74 ASN ND2 . 34459 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 34459 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 13 _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 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 8.504 128.259 4.271 5 U 821.46 0.00E+00 m 0 0 0 0 0 2 8.502 128.256 1.076 5 U 513.95 0.00E+00 m 0 0 0 0 0 3 8.502 128.255 0.806 5 U 1062.42 0.00E+00 m 0 0 0 0 0 4 8.502 128.252 1.443 5 U 416.22 0.00E+00 m 0 0 0 0 0 5 8.101 127.821 2.642 5 U 308.40 0.00E+00 m 0 0 0 0 0 6 8.100 127.817 4.142 5 U 958.78 0.00E+00 m 0 0 0 0 0 7 8.100 127.815 0.876 5 U 190.37 0.00E+00 m 0 0 0 0 0 8 8.101 127.810 1.832 5 U 164.48 0.00E+00 m 0 0 0 0 0 9 10.300 127.663 0.748 5 U 259.66 0.00E+00 m 0 0 0 0 0 10 10.300 127.662 0.381 5 U 146.57 0.00E+00 m 0 0 0 0 0 11 10.301 127.662 -0.488 5 U 145.58 0.00E+00 m 0 0 0 0 0 12 10.300 127.661 6.889 5 U 572.75 0.00E+00 m 0 0 0 0 0 13 10.299 127.659 8.011 5 U 170.77 0.00E+00 m 0 0 0 0 0 14 10.300 127.659 3.448 5 U 258.99 0.00E+00 m 0 0 0 0 0 15 10.300 127.651 6.220 5 U 171.73 0.00E+00 m 0 0 0 0 0 16 10.300 127.650 8.831 5 U 107.55 0.00E+00 m 0 0 0 0 0 17 10.300 127.649 1.959 5 U 261.68 0.00E+00 m 0 0 0 0 0 18 8.558 126.792 8.135 5 U 123.22 0.00E+00 m 0 0 0 0 0 19 8.558 126.759 2.172 5 U 569.63 0.00E+00 m 0 0 0 0 0 20 8.557 126.759 0.170 5 U 208.23 0.00E+00 m 0 0 0 0 0 21 8.557 126.755 0.974 5 U 498.44 0.00E+00 m 0 0 0 0 0 22 8.557 126.747 4.345 5 U 3656.39 0.00E+00 m 0 0 0 0 0 23 8.558 126.747 1.166 5 U 1211.52 0.00E+00 m 0 0 0 0 0 24 8.557 126.744 2.449 5 U 968.72 0.00E+00 m 0 0 0 0 0 25 8.558 126.744 1.718 5 U 1871.10 0.00E+00 m 0 0 0 0 0 26 8.509 125.660 0.820 5 U 1208.59 0.00E+00 m 0 0 0 0 0 27 8.509 125.657 1.781 5 U 2051.79 0.00E+00 m 0 0 0 0 0 28 8.516 125.656 4.917 5 U 298.02 0.00E+00 m 0 0 0 0 0 29 8.509 125.656 4.271 5 U 2899.69 0.00E+00 m 0 0 0 0 0 30 8.509 125.655 1.564 5 U 1238.49 0.00E+00 m 0 0 0 0 0 31 8.740 125.280 2.343 5 U 296.20 0.00E+00 m 0 0 0 0 0 32 8.742 125.267 1.478 5 U 1047.32 0.00E+00 m 0 0 0 0 0 33 8.742 125.264 0.862 5 U 559.75 0.00E+00 m 0 0 0 0 0 34 8.742 125.262 -0.005 5 U 295.79 0.00E+00 m 0 0 0 0 0 35 8.742 125.255 3.525 5 U 346.02 0.00E+00 m 0 0 0 0 0 36 8.742 125.255 -0.208 5 U 223.22 0.00E+00 m 0 0 0 0 0 37 8.741 125.248 7.526 5 U 221.08 0.00E+00 m 0 0 0 0 0 38 8.737 125.243 4.371 5 U 103.08 0.00E+00 m 0 0 0 0 0 39 9.307 125.102 7.191 5 U 748.47 0.00E+00 m 0 0 0 0 0 40 9.307 125.100 3.180 5 U 189.76 0.00E+00 m 0 0 0 0 0 41 9.307 125.099 7.370 5 U 575.76 0.00E+00 m 0 0 0 0 0 42 9.307 125.096 4.800 5 U 171.76 0.00E+00 m 0 0 0 0 0 43 9.307 125.094 3.410 5 U 643.14 0.00E+00 m 0 0 0 0 0 44 9.307 125.094 4.002 5 U 245.13 0.00E+00 m 0 0 0 0 0 45 9.307 125.093 -1.225 5 U 1613.50 0.00E+00 m 0 0 0 0 0 46 9.307 125.092 2.977 5 U 998.07 0.00E+00 m 0 0 0 0 0 47 9.307 125.087 4.221 5 U 100.52 0.00E+00 m 0 0 0 0 0 48 7.650 124.757 8.056 5 U 128.25 0.00E+00 m 0 0 0 0 0 49 7.649 124.691 2.552 5 U 897.92 0.00E+00 m 0 0 0 0 0 50 7.649 124.684 2.767 5 U 854.19 0.00E+00 m 0 0 0 0 0 51 8.402 124.599 4.022 5 U 408.58 0.00E+00 m 0 0 0 0 0 52 8.402 124.598 3.815 5 U 199.08 0.00E+00 m 0 0 0 0 0 53 8.402 124.594 4.251 5 U 637.34 0.00E+00 m 0 0 0 0 0 54 8.400 124.588 2.680 5 U 1473.93 0.00E+00 m 0 0 0 0 0 55 8.402 124.588 2.823 5 U 1523.11 0.00E+00 m 0 0 0 0 0 56 8.402 124.584 4.454 5 U 794.54 0.00E+00 m 0 0 0 0 0 57 7.361 124.376 1.482 5 U 108.73 0.00E+00 m 0 0 0 0 0 58 7.360 124.376 -0.005 5 U 116.09 0.00E+00 m 0 0 0 0 0 59 7.361 124.375 5.340 5 U 360.87 0.00E+00 m 0 0 0 0 0 60 7.360 124.369 8.370 5 U 304.08 0.00E+00 m 0 0 0 0 0 61 8.037 124.282 8.279 5 U 309.37 0.00E+00 m 0 0 0 0 0 62 8.040 124.282 4.208 5 U 325.05 0.00E+00 m 0 0 0 0 0 63 8.037 124.279 3.075 5 U 236.73 0.00E+00 m 0 0 0 0 0 64 8.037 124.277 4.552 5 U 1240.18 0.00E+00 m 0 0 0 0 0 65 8.037 124.273 1.650 5 U 663.12 0.00E+00 m 0 0 0 0 0 66 8.037 124.271 1.295 5 U 207.23 0.00E+00 m 0 0 0 0 0 67 8.830 124.179 6.220 5 U 158.83 0.00E+00 m 0 0 0 0 0 68 8.832 124.168 4.125 5 U 683.67 0.00E+00 m 0 0 0 0 0 69 8.830 124.168 4.280 5 U 944.89 0.00E+00 m 0 0 0 0 0 70 8.830 124.167 2.088 5 U 2490.32 0.00E+00 m 0 0 0 0 0 71 8.829 124.167 3.094 5 U 682.74 0.00E+00 m 0 0 0 0 0 72 8.903 124.156 8.647 5 U 618.90 0.00E+00 m 0 0 0 0 0 73 8.830 124.148 3.753 5 U 126.89 0.00E+00 m 0 0 0 0 0 74 8.904 124.148 2.142 5 U 1895.16 0.00E+00 m 0 0 0 0 0 75 8.904 124.148 1.945 5 U 1277.21 0.00E+00 m 0 0 0 0 0 76 8.904 124.146 2.399 5 U 522.16 0.00E+00 m 0 0 0 0 0 77 8.904 124.144 3.931 5 U 624.51 0.00E+00 m 0 0 0 0 0 78 8.904 124.143 1.725 5 U 288.83 0.00E+00 m 0 0 0 0 0 79 8.902 124.140 3.179 5 U 176.17 0.00E+00 m 0 0 0 0 0 80 8.084 124.052 0.005 5 U 223.17 0.00E+00 m 0 0 0 0 0 81 8.083 124.024 -0.495 5 U 277.27 0.00E+00 m 0 0 0 0 0 82 8.085 124.023 2.251 5 U 959.42 0.00E+00 m 0 0 0 0 0 83 8.084 124.021 2.835 5 U 835.93 0.00E+00 m 0 0 0 0 0 84 8.084 124.017 1.426 5 U 986.96 0.00E+00 m 0 0 0 0 0 85 8.085 124.015 8.395 5 U 648.10 0.00E+00 m 0 0 0 0 0 86 8.084 124.009 0.432 5 U 1159.12 0.00E+00 m 0 0 0 0 0 87 8.085 124.004 7.260 5 U 896.27 0.00E+00 m 0 0 0 0 0 88 8.084 124.002 4.045 5 U 393.53 0.00E+00 m 0 0 0 0 0 89 8.085 123.979 2.628 5 U 170.27 0.00E+00 m 0 0 0 0 0 90 8.349 123.335 0.170 5 U 171.62 0.00E+00 m 0 0 0 0 0 91 8.350 123.313 6.515 5 U 949.12 0.00E+00 m 0 0 0 0 0 92 8.350 123.306 7.970 5 U 856.29 0.00E+00 m 0 0 0 0 0 93 8.351 123.276 3.794 5 U 624.75 0.00E+00 m 0 0 0 0 0 94 8.351 123.266 1.730 5 U 730.55 0.00E+00 m 0 0 0 0 0 95 8.351 123.236 6.788 5 U 211.77 0.00E+00 m 0 0 0 0 0 96 8.351 123.223 3.174 5 U 1029.02 0.00E+00 m 0 0 0 0 0 97 8.352 123.189 2.685 5 U 2362.27 0.00E+00 m 0 0 0 0 0 98 8.125 122.866 4.152 5 U 250.04 0.00E+00 m 0 0 0 0 0 99 8.124 122.846 1.839 5 U 328.43 0.00E+00 m 0 0 0 0 0 100 8.123 122.846 1.100 5 U 180.11 0.00E+00 m 0 0 0 0 0 101 8.355 122.841 9.304 5 U 601.50 0.00E+00 m 0 0 0 0 0 102 8.124 122.838 0.880 5 U 103.59 0.00E+00 m 0 0 0 0 0 103 8.355 122.816 7.361 5 U 1292.42 0.00E+00 m 0 0 0 0 0 104 8.355 122.808 4.800 5 U 262.17 0.00E+00 m 0 0 0 0 0 105 8.356 122.767 -1.225 5 U 204.40 0.00E+00 m 0 0 0 0 0 106 8.689 122.635 1.561 5 U 151.04 0.00E+00 m 0 0 0 0 0 107 8.689 122.631 4.045 5 U 507.94 0.00E+00 m 0 0 0 0 0 108 8.689 122.626 7.530 5 U 1321.58 0.00E+00 m 0 0 0 0 0 109 8.688 122.625 -1.226 5 U 130.82 0.00E+00 m 0 0 0 0 0 110 8.689 122.624 4.405 5 U 275.58 0.00E+00 m 0 0 0 0 0 111 8.688 122.624 2.998 5 U 1573.62 0.00E+00 m 0 0 0 0 0 112 8.688 122.620 6.245 5 U 205.62 0.00E+00 m 0 0 0 0 0 113 8.687 122.620 6.999 5 U 125.34 0.00E+00 m 0 0 0 0 0 114 8.687 122.617 7.183 5 U 176.91 0.00E+00 m 0 0 0 0 0 115 8.690 122.596 0.816 5 U 118.00 0.00E+00 m 0 0 0 0 0 116 8.550 122.573 8.361 5 U 935.19 0.00E+00 m 0 0 0 0 0 117 8.551 122.411 2.118 5 U 430.73 0.00E+00 m 0 0 0 0 0 118 8.551 122.407 1.353 5 U 871.89 0.00E+00 m 0 0 0 0 0 119 8.551 122.403 4.191 5 U 630.18 0.00E+00 m 0 0 0 0 0 120 8.550 122.388 4.381 5 U 263.64 0.00E+00 m 0 0 0 0 0 121 8.071 121.745 6.954 5 U 255.71 0.00E+00 m 0 0 0 0 0 122 8.070 121.732 2.545 5 U 251.65 0.00E+00 m 0 0 0 0 0 123 8.070 121.745 3.175 5 U 386.16 0.00E+00 m 0 0 0 0 0 124 8.070 121.741 2.920 5 U 1375.70 0.00E+00 m 0 0 0 0 0 125 7.235 121.760 7.718 5 U 102.35 0.00E+00 m 0 0 0 0 0 126 7.235 121.717 3.556 5 U 112.42 0.00E+00 m 0 0 0 0 0 127 7.235 121.722 2.140 5 U 1881.24 0.00E+00 m 0 0 0 0 0 128 7.235 121.725 1.810 5 U 1117.89 0.00E+00 m 0 0 0 0 0 129 7.235 121.724 1.517 5 U 506.27 0.00E+00 m 0 0 0 0 0 130 7.234 121.724 1.130 5 U 933.44 0.00E+00 m 0 0 0 0 0 131 8.344 121.644 4.200 5 U 517.33 0.00E+00 m 0 0 0 0 0 132 6.504 121.269 2.445 5 U 131.45 0.00E+00 m 0 0 0 0 0 133 6.504 121.256 3.171 5 U 432.60 0.00E+00 m 0 0 0 0 0 134 6.504 121.254 0.909 5 U 390.71 0.00E+00 m 0 0 0 0 0 135 6.504 121.252 1.275 5 U 480.69 0.00E+00 m 0 0 0 0 0 136 6.504 121.252 1.726 5 U 1553.64 0.00E+00 m 0 0 0 0 0 137 6.505 121.251 4.279 5 U 267.79 0.00E+00 m 0 0 0 0 0 138 6.504 121.248 2.172 5 U 280.94 0.00E+00 m 0 0 0 0 0 139 6.504 121.246 3.960 5 U 542.39 0.00E+00 m 0 0 0 0 0 140 6.504 121.228 7.240 5 U 244.08 0.00E+00 m 0 0 0 0 0 141 7.728 120.833 2.440 5 U 3380.85 0.00E+00 m 0 0 0 0 0 142 7.728 120.802 9.250 5 U 260.53 0.00E+00 m 0 0 0 0 0 143 7.727 120.760 3.802 5 U 630.31 0.00E+00 m 0 0 0 0 0 144 7.729 120.760 4.058 5 U 2491.52 0.00E+00 m 0 0 0 0 0 145 7.729 120.698 0.957 5 U 930.79 0.00E+00 m 0 0 0 0 0 146 8.299 120.649 4.380 5 U 2225.67 0.00E+00 m 0 0 0 0 0 147 8.299 120.632 3.079 5 U 1950.49 0.00E+00 m 0 0 0 0 0 148 8.299 120.583 4.551 5 U 2497.27 0.00E+00 m 0 0 0 0 0 149 7.729 120.546 1.701 5 U 2497.24 0.00E+00 m 0 0 0 0 0 150 7.728 120.505 8.512 5 U 1974.73 0.00E+00 m 0 0 0 0 0 151 8.135 120.445 4.511 5 U 1286.38 0.00E+00 m 0 0 0 0 0 152 8.135 120.445 4.055 5 U 631.40 0.00E+00 m 0 0 0 0 0 153 8.135 120.445 4.335 5 U 679.47 0.00E+00 m 0 0 0 0 0 154 8.277 120.428 4.029 5 U 1063.02 0.00E+00 m 0 0 0 0 0 155 8.277 120.391 2.544 5 U 969.86 0.00E+00 m 0 0 0 0 0 156 8.136 120.388 2.938 5 U 3175.38 0.00E+00 m 0 0 0 0 0 157 8.596 120.315 3.937 5 U 782.91 0.00E+00 m 0 0 0 0 0 158 8.595 120.310 7.859 5 U 1007.82 0.00E+00 m 0 0 0 0 0 159 8.596 120.304 4.729 5 U 2226.29 0.00E+00 m 0 0 0 0 0 160 8.597 120.299 2.628 5 U 1292.77 0.00E+00 m 0 0 0 0 0 161 7.752 120.287 3.647 5 U 317.19 0.00E+00 m 0 0 0 0 0 162 7.828 120.284 1.011 5 U 527.46 0.00E+00 m 0 0 0 0 0 163 7.828 120.284 2.082 5 U 1156.96 0.00E+00 m 0 0 0 0 0 164 7.828 120.283 1.780 5 U 4902.95 0.00E+00 m 0 0 0 0 0 165 7.828 120.281 1.402 5 U 684.57 0.00E+00 m 0 0 0 0 0 166 7.829 120.278 0.822 5 U 546.03 0.00E+00 m 0 0 0 0 0 167 8.137 120.276 6.969 5 U 643.92 0.00E+00 m 0 0 0 0 0 168 7.262 120.268 3.263 5 U 684.75 0.00E+00 m 0 0 0 0 0 169 7.261 120.265 4.052 5 U 1033.63 0.00E+00 m 0 0 0 0 0 170 7.262 120.259 2.257 5 U 1841.09 0.00E+00 m 0 0 0 0 0 171 8.138 120.258 0.666 5 U 1334.20 0.00E+00 m 0 0 0 0 0 172 9.234 120.171 2.848 5 U 106.62 0.00E+00 m 0 0 0 0 0 173 8.277 120.171 7.327 5 U 660.37 0.00E+00 m 0 0 0 0 0 174 8.418 120.126 4.800 5 U 430.62 0.00E+00 m 0 0 0 0 0 175 8.418 120.109 7.749 5 U 318.17 0.00E+00 m 0 0 0 0 0 176 8.417 120.106 7.358 5 U 440.26 0.00E+00 m 0 0 0 0 0 177 8.417 120.102 3.447 5 U 3459.92 0.00E+00 m 0 0 0 0 0 178 8.417 120.100 6.908 5 U 1034.89 0.00E+00 m 0 0 0 0 0 179 8.417 120.089 7.148 5 U 1143.95 0.00E+00 m 0 0 0 0 0 180 8.505 120.087 4.340 5 U 587.46 0.00E+00 m 0 0 0 0 0 181 8.505 120.084 9.250 5 U 147.38 0.00E+00 m 0 0 0 0 0 182 8.505 120.076 2.443 5 U 879.78 0.00E+00 m 0 0 0 0 0 183 8.505 120.076 7.725 5 U 2216.68 0.00E+00 m 0 0 0 0 0 184 8.505 120.074 1.198 5 U 368.49 0.00E+00 m 0 0 0 0 0 185 8.505 120.072 1.952 5 U 2235.41 0.00E+00 m 0 0 0 0 0 186 8.505 120.071 7.152 5 U 225.63 0.00E+00 m 0 0 0 0 0 187 8.505 120.068 1.626 5 U 1673.56 0.00E+00 m 0 0 0 0 0 188 8.278 120.063 8.844 5 U 224.82 0.00E+00 m 0 0 0 0 0 189 8.821 120.048 7.848 5 U 156.09 0.00E+00 m 0 0 0 0 0 190 8.628 120.042 2.856 5 U 602.91 0.00E+00 m 0 0 0 0 0 191 8.821 120.040 4.663 5 U 566.85 0.00E+00 m 0 0 0 0 0 192 8.630 120.037 4.414 5 U 832.13 0.00E+00 m 0 0 0 0 0 193 8.820 120.035 4.211 5 U 395.66 0.00E+00 m 0 0 0 0 0 194 8.629 120.026 1.349 5 U 113.59 0.00E+00 m 0 0 0 0 0 195 8.820 120.021 3.117 5 U 1096.02 0.00E+00 m 0 0 0 0 0 196 7.941 120.021 1.816 5 U 695.60 0.00E+00 m 0 0 0 0 0 197 8.820 120.021 7.404 5 U 945.81 0.00E+00 m 0 0 0 0 0 198 8.820 120.016 3.743 5 U 280.87 0.00E+00 m 0 0 0 0 0 199 8.820 120.010 6.225 5 U 483.86 0.00E+00 m 0 0 0 0 0 200 8.279 120.001 2.217 5 U 1943.70 0.00E+00 m 0 0 0 0 0 201 7.730 119.977 1.523 5 U 3687.62 0.00E+00 m 0 0 0 0 0 202 7.942 119.974 4.224 5 U 1209.85 0.00E+00 m 0 0 0 0 0 203 8.278 119.965 1.950 5 U 2361.13 0.00E+00 m 0 0 0 0 0 204 7.940 119.937 2.116 5 U 2988.84 0.00E+00 m 0 0 0 0 0 205 7.940 119.927 3.744 5 U 746.45 0.00E+00 m 0 0 0 0 0 206 7.940 119.897 6.217 5 U 118.26 0.00E+00 m 0 0 0 0 0 207 8.383 119.844 2.528 5 U 212.66 0.00E+00 m 0 0 0 0 0 208 8.382 119.838 3.010 5 U 1080.31 0.00E+00 m 0 0 0 0 0 209 8.383 119.832 1.790 5 U 1236.72 0.00E+00 m 0 0 0 0 0 210 8.382 119.813 1.580 5 U 728.46 0.00E+00 m 0 0 0 0 0 211 8.101 119.809 3.710 5 U 304.02 0.00E+00 m 0 0 0 0 0 212 8.102 119.805 2.093 5 U 3339.20 0.00E+00 m 0 0 0 0 0 213 8.102 119.799 1.909 5 U 2113.46 0.00E+00 m 0 0 0 0 0 214 8.101 119.798 1.385 5 U 809.17 0.00E+00 m 0 0 0 0 0 215 8.101 119.790 0.998 5 U 879.69 0.00E+00 m 0 0 0 0 0 216 8.101 119.788 3.930 5 U 1245.69 0.00E+00 m 0 0 0 0 0 217 8.101 119.785 3.421 5 U 585.18 0.00E+00 m 0 0 0 0 0 218 8.018 119.686 2.237 5 U 257.66 0.00E+00 m 0 0 0 0 0 219 8.019 119.668 6.889 5 U 376.32 0.00E+00 m 0 0 0 0 0 220 8.019 119.668 -0.489 5 U 165.76 0.00E+00 m 0 0 0 0 0 221 8.019 119.668 0.391 5 U 206.83 0.00E+00 m 0 0 0 0 0 222 8.019 119.664 1.954 5 U 1086.96 0.00E+00 m 0 0 0 0 0 223 8.019 119.664 4.531 5 U 353.45 0.00E+00 m 0 0 0 0 0 224 8.019 119.662 3.085 5 U 917.19 0.00E+00 m 0 0 0 0 0 225 8.019 119.644 8.260 5 U 1171.88 0.00E+00 m 0 0 0 0 0 226 7.409 119.269 2.117 5 U 1079.35 0.00E+00 m 0 0 0 0 0 227 7.408 119.257 1.614 5 U 1228.95 0.00E+00 m 0 0 0 0 0 228 7.408 119.246 4.210 5 U 1341.56 0.00E+00 m 0 0 0 0 0 229 7.409 119.224 2.395 5 U 287.26 0.00E+00 m 0 0 0 0 0 230 8.155 119.168 7.757 5 U 704.56 0.00E+00 m 0 0 0 0 0 231 8.153 119.164 2.247 5 U 1186.84 0.00E+00 m 0 0 0 0 0 232 8.152 119.150 2.062 5 U 1207.56 0.00E+00 m 0 0 0 0 0 233 8.153 119.144 4.222 5 U 1593.54 0.00E+00 m 0 0 0 0 0 234 8.414 118.890 0.005 5 U 262.00 0.00E+00 m 0 0 0 0 0 235 8.413 118.890 8.121 5 U 3986.01 0.00E+00 m 0 0 0 0 0 236 8.414 118.885 2.211 5 U 1036.46 0.00E+00 m 0 0 0 0 0 237 8.414 118.882 1.431 5 U 977.28 0.00E+00 m 0 0 0 0 0 238 8.414 118.879 2.805 5 U 1227.06 0.00E+00 m 0 0 0 0 0 239 8.414 118.875 0.431 5 U 642.73 0.00E+00 m 0 0 0 0 0 240 8.414 118.871 3.791 5 U 224.77 0.00E+00 m 0 0 0 0 0 241 8.414 118.867 -0.489 5 U 219.03 0.00E+00 m 0 0 0 0 0 242 8.414 118.866 4.158 5 U 668.20 0.00E+00 m 0 0 0 0 0 243 8.414 118.864 4.361 5 U 294.36 0.00E+00 m 0 0 0 0 0 244 8.073 118.480 4.440 5 U 996.14 0.00E+00 m 0 0 0 0 0 245 8.073 118.478 2.822 5 U 1224.55 0.00E+00 m 0 0 0 0 0 246 8.073 118.476 8.390 5 U 1130.29 0.00E+00 m 0 0 0 0 0 247 7.388 118.443 8.014 5 U 1364.16 0.00E+00 m 0 0 0 0 0 248 7.388 118.433 2.833 5 U 794.74 0.00E+00 m 0 0 0 0 0 249 7.388 118.430 4.523 5 U 158.38 0.00E+00 m 0 0 0 0 0 250 7.388 118.429 3.913 5 U 451.18 0.00E+00 m 0 0 0 0 0 251 7.388 118.429 4.065 5 U 1254.04 0.00E+00 m 0 0 0 0 0 252 8.538 118.279 8.034 5 U 306.80 0.00E+00 m 0 0 0 0 0 253 8.002 118.249 2.837 5 U 628.20 0.00E+00 m 0 0 0 0 0 254 8.002 118.248 7.392 5 U 1146.66 0.00E+00 m 0 0 0 0 0 255 8.002 118.248 4.065 5 U 632.30 0.00E+00 m 0 0 0 0 0 256 8.002 118.238 3.923 5 U 2648.40 0.00E+00 m 0 0 0 0 0 257 8.539 118.234 8.286 5 U 966.37 0.00E+00 m 0 0 0 0 0 258 8.539 118.233 4.266 5 U 1128.64 0.00E+00 m 0 0 0 0 0 259 8.002 118.233 4.289 5 U 1969.04 0.00E+00 m 0 0 0 0 0 260 8.539 118.231 2.551 5 U 558.63 0.00E+00 m 0 0 0 0 0 261 8.539 118.229 3.270 5 U 144.69 0.00E+00 m 0 0 0 0 0 262 8.539 118.229 2.210 5 U 4055.39 0.00E+00 m 0 0 0 0 0 263 8.538 118.225 8.810 5 U 737.00 0.00E+00 m 0 0 0 0 0 264 7.134 118.031 1.176 5 U 108.77 0.00E+00 m 0 0 0 0 0 265 7.135 118.025 2.147 5 U 217.14 0.00E+00 m 0 0 0 0 0 266 7.136 118.025 4.205 5 U 582.18 0.00E+00 m 0 0 0 0 0 267 7.135 117.999 7.723 5 U 807.84 0.00E+00 m 0 0 0 0 0 268 8.925 117.980 7.352 5 U 546.81 0.00E+00 m 0 0 0 0 0 269 8.925 117.953 2.533 5 U 259.41 0.00E+00 m 0 0 0 0 0 270 8.924 117.953 3.440 5 U 717.21 0.00E+00 m 0 0 0 0 0 271 8.925 117.947 8.405 5 U 654.00 0.00E+00 m 0 0 0 0 0 272 8.924 117.946 1.768 5 U 2597.86 0.00E+00 m 0 0 0 0 0 273 8.924 117.946 1.200 5 U 675.05 0.00E+00 m 0 0 0 0 0 274 8.925 117.946 2.125 5 U 195.08 0.00E+00 m 0 0 0 0 0 275 8.924 117.945 3.179 5 U 844.06 0.00E+00 m 0 0 0 0 0 276 8.924 117.942 0.841 5 U 1017.89 0.00E+00 m 0 0 0 0 0 277 8.924 117.929 4.195 5 U 429.23 0.00E+00 m 0 0 0 0 0 278 8.633 117.660 7.822 5 U 618.16 0.00E+00 m 0 0 0 0 0 279 8.634 117.657 8.073 5 U 321.39 0.00E+00 m 0 0 0 0 0 280 8.634 117.655 7.475 5 U 598.98 0.00E+00 m 0 0 0 0 0 281 8.634 117.655 4.520 5 U 256.30 0.00E+00 m 0 0 0 0 0 282 8.634 117.655 3.705 5 U 192.03 0.00E+00 m 0 0 0 0 0 283 8.632 117.651 0.816 5 U 183.74 0.00E+00 m 0 0 0 0 0 284 8.634 117.650 4.180 5 U 1136.25 0.00E+00 m 0 0 0 0 0 285 7.959 117.385 7.273 5 U 1191.46 0.00E+00 m 0 0 0 0 0 286 8.082 117.384 1.586 5 U 354.74 0.00E+00 m 0 0 0 0 0 287 7.959 117.383 3.185 5 U 1960.31 0.00E+00 m 0 0 0 0 0 288 8.083 117.381 3.376 5 U 372.81 0.00E+00 m 0 0 0 0 0 289 7.959 117.380 2.689 5 U 403.78 0.00E+00 m 0 0 0 0 0 290 7.959 117.378 4.356 5 U 1120.92 0.00E+00 m 0 0 0 0 0 291 8.083 117.374 1.801 5 U 1176.51 0.00E+00 m 0 0 0 0 0 292 8.083 117.369 2.540 5 U 2148.06 0.00E+00 m 0 0 0 0 0 293 7.959 117.368 6.798 5 U 218.54 0.00E+00 m 0 0 0 0 0 294 7.958 117.366 6.505 5 U 125.00 0.00E+00 m 0 0 0 0 0 295 8.083 117.356 6.898 5 U 154.38 0.00E+00 m 0 0 0 0 0 296 8.081 117.346 8.335 5 U 1799.40 0.00E+00 m 0 0 0 0 0 297 7.539 117.305 4.409 5 U 465.06 0.00E+00 m 0 0 0 0 0 298 7.539 117.305 2.341 5 U 1020.31 0.00E+00 m 0 0 0 0 0 299 7.957 117.297 2.103 5 U 160.62 0.00E+00 m 0 0 0 0 0 300 7.843 117.132 7.408 5 U 736.01 0.00E+00 m 0 0 0 0 0 301 7.844 117.131 3.750 5 U 196.06 0.00E+00 m 0 0 0 0 0 302 7.844 117.125 2.399 5 U 751.61 0.00E+00 m 0 0 0 0 0 303 7.844 117.123 4.132 5 U 810.62 0.00E+00 m 0 0 0 0 0 304 7.844 117.109 4.456 5 U 205.92 0.00E+00 m 0 0 0 0 0 305 8.060 116.851 4.230 5 U 2928.97 0.00E+00 m 0 0 0 0 0 306 7.152 116.650 0.818 5 U 215.85 0.00E+00 m 0 0 0 0 0 307 7.152 116.647 8.671 5 U 100.28 0.00E+00 m 0 0 0 0 0 308 7.152 116.643 1.127 5 U 293.58 0.00E+00 m 0 0 0 0 0 309 8.349 116.346 4.225 5 U 1015.28 0.00E+00 m 0 0 0 0 0 310 8.349 116.345 2.129 5 U 112.38 0.00E+00 m 0 0 0 0 0 311 8.349 116.340 1.362 5 U 496.61 0.00E+00 m 0 0 0 0 0 312 8.349 116.334 3.816 5 U 603.23 0.00E+00 m 0 0 0 0 0 313 7.359 115.907 1.782 5 U 640.66 0.00E+00 m 0 0 0 0 0 314 7.359 115.905 3.173 5 U 230.65 0.00E+00 m 0 0 0 0 0 315 7.359 115.903 1.200 5 U 323.72 0.00E+00 m 0 0 0 0 0 316 7.359 115.899 2.911 5 U 127.99 0.00E+00 m 0 0 0 0 0 317 7.769 115.899 2.083 5 U 248.83 0.00E+00 m 0 0 0 0 0 318 7.359 115.898 4.187 5 U 759.88 0.00E+00 m 0 0 0 0 0 319 7.769 115.898 3.305 5 U 551.06 0.00E+00 m 0 0 0 0 0 320 7.359 115.897 0.843 5 U 184.91 0.00E+00 m 0 0 0 0 0 321 7.359 115.897 2.632 5 U 1957.01 0.00E+00 m 0 0 0 0 0 322 7.359 115.891 3.420 5 U 174.31 0.00E+00 m 0 0 0 0 0 323 7.769 115.875 2.263 5 U 171.75 0.00E+00 m 0 0 0 0 0 324 8.830 115.697 3.235 5 U 364.19 0.00E+00 m 0 0 0 0 0 325 8.829 115.696 3.089 5 U 547.85 0.00E+00 m 0 0 0 0 0 326 8.828 115.686 4.233 5 U 2440.96 0.00E+00 m 0 0 0 0 0 327 8.827 115.682 4.035 5 U 491.27 0.00E+00 m 0 0 0 0 0 328 8.827 115.674 8.040 5 U 723.68 0.00E+00 m 0 0 0 0 0 329 7.553 115.230 6.979 5 U 4936.82 0.00E+00 m 0 0 0 0 0 330 7.855 115.176 6.920 5 U 230.75 0.00E+00 m 0 0 0 0 0 331 7.856 115.160 2.632 5 U 558.57 0.00E+00 m 0 0 0 0 0 332 7.856 115.158 2.961 5 U 751.73 0.00E+00 m 0 0 0 0 0 333 7.856 115.154 4.715 5 U 747.75 0.00E+00 m 0 0 0 0 0 334 7.856 115.153 3.931 5 U 340.77 0.00E+00 m 0 0 0 0 0 335 7.957 115.129 8.609 5 U 106.14 0.00E+00 m 0 0 0 0 0 336 7.957 115.058 3.950 5 U 862.49 0.00E+00 m 0 0 0 0 0 337 7.957 115.057 3.091 5 U 317.11 0.00E+00 m 0 0 0 0 0 338 7.957 115.050 4.219 5 U 573.82 0.00E+00 m 0 0 0 0 0 339 8.662 114.699 6.506 5 U 530.78 0.00E+00 m 0 0 0 0 0 340 8.661 114.694 2.399 5 U 216.07 0.00E+00 m 0 0 0 0 0 341 8.661 114.692 2.140 5 U 783.20 0.00E+00 m 0 0 0 0 0 342 8.662 114.692 7.252 5 U 993.44 0.00E+00 m 0 0 0 0 0 343 8.661 114.691 1.945 5 U 743.76 0.00E+00 m 0 0 0 0 0 344 8.661 114.691 3.175 5 U 1230.79 0.00E+00 m 0 0 0 0 0 345 8.662 114.691 1.733 5 U 266.80 0.00E+00 m 0 0 0 0 0 346 8.661 114.689 4.281 5 U 787.32 0.00E+00 m 0 0 0 0 0 347 8.661 114.684 3.927 5 U 244.04 0.00E+00 m 0 0 0 0 0 348 8.661 114.683 6.904 5 U 110.60 0.00E+00 m 0 0 0 0 0 349 7.193 114.564 2.962 5 U 269.66 0.00E+00 m 0 0 0 0 0 350 7.194 114.550 4.214 5 U 897.85 0.00E+00 m 0 0 0 0 0 351 7.194 114.550 1.911 5 U 1466.77 0.00E+00 m 0 0 0 0 0 352 7.194 114.545 1.619 5 U 1371.25 0.00E+00 m 0 0 0 0 0 353 7.193 114.545 6.265 5 U 115.30 0.00E+00 m 0 0 0 0 0 354 7.194 114.536 -1.225 5 U 801.13 0.00E+00 m 0 0 0 0 0 355 8.416 114.272 0.994 5 U 176.24 0.00E+00 m 0 0 0 0 0 356 8.416 114.263 4.270 5 U 1125.63 0.00E+00 m 0 0 0 0 0 357 8.416 114.263 3.920 5 U 480.70 0.00E+00 m 0 0 0 0 0 358 8.416 114.262 3.769 5 U 693.01 0.00E+00 m 0 0 0 0 0 359 8.416 114.262 8.070 5 U 1032.29 0.00E+00 m 0 0 0 0 0 360 8.416 114.258 2.983 5 U 813.44 0.00E+00 m 0 0 0 0 0 361 8.415 114.258 1.783 5 U 153.64 0.00E+00 m 0 0 0 0 0 362 8.416 114.257 8.631 5 U 817.15 0.00E+00 m 0 0 0 0 0 363 8.415 114.256 2.718 5 U 496.87 0.00E+00 m 0 0 0 0 0 364 7.527 113.847 -1.225 5 U 115.82 0.00E+00 m 0 0 0 0 0 365 7.528 113.801 1.553 5 U 899.94 0.00E+00 m 0 0 0 0 0 366 7.528 113.797 0.816 5 U 270.06 0.00E+00 m 0 0 0 0 0 367 7.528 113.794 7.154 5 U 1472.92 0.00E+00 m 0 0 0 0 0 368 7.528 113.789 4.415 5 U 528.18 0.00E+00 m 0 0 0 0 0 369 7.528 113.788 3.010 5 U 865.88 0.00E+00 m 0 0 0 0 0 370 6.969 113.423 2.632 5 U 172.71 0.00E+00 m 0 0 0 0 0 371 7.628 113.373 6.961 5 U 10139.65 0.00E+00 m 0 0 0 0 0 372 7.629 113.348 2.631 5 U 580.91 0.00E+00 m 0 0 0 0 0 373 9.256 113.240 1.344 5 U 1293.13 0.00E+00 m 0 0 0 0 0 374 9.256 113.240 8.506 5 U 273.47 0.00E+00 m 0 0 0 0 0 375 9.257 113.237 4.413 5 U 666.33 0.00E+00 m 0 0 0 0 0 376 9.256 113.234 1.787 5 U 861.14 0.00E+00 m 0 0 0 0 0 377 9.256 113.233 2.444 5 U 1314.41 0.00E+00 m 0 0 0 0 0 378 9.257 113.233 0.952 5 U 208.38 0.00E+00 m 0 0 0 0 0 379 9.256 113.231 1.560 5 U 321.24 0.00E+00 m 0 0 0 0 0 380 9.256 113.230 2.014 5 U 539.72 0.00E+00 m 0 0 0 0 0 381 9.256 113.224 4.722 5 U 371.05 0.00E+00 m 0 0 0 0 0 382 9.256 113.221 7.731 5 U 218.86 0.00E+00 m 0 0 0 0 0 383 7.805 113.176 7.096 5 U 5164.70 0.00E+00 m 0 0 0 0 0 384 7.095 113.166 2.843 5 U 361.71 0.00E+00 m 0 0 0 0 0 385 8.021 113.164 7.548 5 U 2028.14 0.00E+00 m 0 0 0 0 0 386 8.021 113.158 2.635 5 U 1596.94 0.00E+00 m 0 0 0 0 0 387 8.021 113.157 1.714 5 U 563.97 0.00E+00 m 0 0 0 0 0 388 8.021 113.156 2.062 5 U 438.91 0.00E+00 m 0 0 0 0 0 389 7.806 113.145 2.846 5 U 773.21 0.00E+00 m 0 0 0 0 0 390 7.589 113.101 6.876 5 U 8016.54 0.00E+00 m 0 0 0 0 0 391 8.020 113.063 6.966 5 U 303.07 0.00E+00 m 0 0 0 0 0 392 6.967 112.861 4.291 5 U 109.03 0.00E+00 m 0 0 0 0 0 393 7.856 112.847 6.962 5 U 7269.13 0.00E+00 m 0 0 0 0 0 394 7.856 112.828 4.292 5 U 114.57 0.00E+00 m 0 0 0 0 0 395 7.856 112.826 2.855 5 U 837.55 0.00E+00 m 0 0 0 0 0 396 7.856 112.823 4.512 5 U 343.42 0.00E+00 m 0 0 0 0 0 397 6.967 112.806 4.518 5 U 165.34 0.00E+00 m 0 0 0 0 0 398 7.857 112.804 2.280 5 U 128.06 0.00E+00 m 0 0 0 0 0 399 6.934 111.601 7.570 5 U 9218.39 0.00E+00 m 0 0 0 0 0 400 6.935 111.584 2.547 5 U 489.31 0.00E+00 m 0 0 0 0 0 401 7.576 111.542 2.546 5 U 667.79 0.00E+00 m 0 0 0 0 0 402 6.895 111.337 7.714 5 U 4365.77 0.00E+00 m 0 0 0 0 0 403 6.896 111.325 3.381 5 U 277.48 0.00E+00 m 0 0 0 0 0 404 6.893 111.320 2.779 5 U 250.47 0.00E+00 m 0 0 0 0 0 405 7.717 111.309 2.783 5 U 508.16 0.00E+00 m 0 0 0 0 0 406 7.717 111.303 5.350 5 U 119.21 0.00E+00 m 0 0 0 0 0 407 7.718 111.296 3.381 5 U 427.41 0.00E+00 m 0 0 0 0 0 408 8.027 108.693 2.840 5 U 199.00 0.00E+00 m 0 0 0 0 0 409 8.027 108.693 7.743 5 U 712.13 0.00E+00 m 0 0 0 0 0 410 8.027 108.690 3.801 5 U 1853.99 0.00E+00 m 0 0 0 0 0 411 8.028 108.689 4.276 5 U 206.66 0.00E+00 m 0 0 0 0 0 412 8.026 108.688 7.388 5 U 955.04 0.00E+00 m 0 0 0 0 0 413 8.026 108.680 4.513 5 U 306.13 0.00E+00 m 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 10403 Hz . . . 4.82 . . 34459 1 2 . . N 15 N . folded 2595 Hz . . . 118.2 . . 34459 1 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 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 34459 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 -0.224 12.296 0.940 5 U 1269.85 0.00E+00 m 0 0 0 0 0 2 -0.225 12.325 1.074 5 U 1751.83 0.00E+00 m 0 0 0 0 0 3 -0.224 12.339 3.521 5 U 694.12 0.00E+00 m 0 0 0 0 0 4 -0.224 12.342 -0.025 5 U 3720.59 0.00E+00 m 0 0 0 0 0 5 -0.224 12.355 0.650 5 U 675.36 0.00E+00 m 0 0 0 0 0 6 0.784 12.817 8.489 5 U 429.42 0.00E+00 m 0 0 0 0 0 7 0.790 12.858 1.065 5 U 5076.86 0.00E+00 m 0 0 0 0 0 8 0.785 12.866 1.723 5 U 1811.88 0.00E+00 m 0 0 0 0 0 9 0.786 12.877 4.257 5 U 518.60 0.00E+00 m 0 0 0 0 0 10 0.796 12.905 1.402 5 U 4675.06 0.00E+00 m 0 0 0 0 0 11 0.923 13.136 2.064 5 U 2360.03 0.00E+00 m 0 0 0 0 0 12 0.922 13.139 3.928 5 U 768.42 0.00E+00 m 0 0 0 0 0 13 -1.244 13.935 6.178 5 U 482.76 0.00E+00 m 0 0 0 0 0 14 0.974 14.472 1.844 5 U 3516.08 0.00E+00 m 0 0 0 0 0 15 0.974 14.475 6.665 5 U 1471.60 0.00E+00 m 0 0 0 0 0 16 0.973 14.485 4.061 5 U 2681.57 0.00E+00 m 0 0 0 0 0 17 0.973 14.489 0.766 5 U 6193.67 0.00E+00 m 0 0 0 0 0 18 0.974 14.495 2.970 5 U 2480.60 0.00E+00 m 0 0 0 0 0 19 0.974 14.496 1.693 5 U 2081.35 0.00E+00 m 0 0 0 0 0 20 0.973 14.504 7.320 5 U 1304.60 0.00E+00 m 0 0 0 0 0 21 0.151 14.586 1.148 5 U 3722.96 0.00E+00 m 0 0 0 0 0 22 0.151 14.593 0.395 5 U 836.46 0.00E+00 m 0 0 0 0 0 23 0.151 14.605 2.694 5 U 2171.02 0.00E+00 m 0 0 0 0 0 24 0.151 14.607 -0.505 5 U 2076.65 0.00E+00 m 0 0 0 0 0 25 0.151 14.633 0.972 5 U 1364.21 0.00E+00 m 0 0 0 0 0 26 1.392 15.106 6.147 5 U 1615.77 0.00E+00 m 0 0 0 0 0 27 1.392 15.109 2.462 5 U 709.66 0.00E+00 m 0 0 0 0 0 28 1.391 15.110 1.025 5 U 2423.36 0.00E+00 m 0 0 0 0 0 29 1.392 15.121 2.216 5 U 1503.84 0.00E+00 m 0 0 0 0 0 30 1.392 15.123 4.910 5 U 666.44 0.00E+00 m 0 0 0 0 0 31 1.392 15.126 4.171 5 U 1123.93 0.00E+00 m 0 0 0 0 0 32 1.392 15.128 6.802 5 U 1217.12 0.00E+00 m 0 0 0 0 0 33 1.392 15.133 7.249 5 U 2218.72 0.00E+00 m 0 0 0 0 0 34 1.873 16.361 2.100 5 U 2617.43 0.00E+00 m 0 0 0 0 0 35 1.873 16.456 7.246 5 U 1047.38 0.00E+00 m 0 0 0 0 0 36 1.874 16.457 2.360 5 U 1477.01 0.00E+00 m 0 0 0 0 0 37 1.874 16.466 3.921 5 U 709.56 0.00E+00 m 0 0 0 0 0 38 1.873 16.467 -0.226 5 U 1931.12 0.00E+00 m 0 0 0 0 0 39 1.873 16.471 1.077 5 U 2495.66 0.00E+00 m 0 0 0 0 0 40 0.654 16.479 1.464 5 U 1543.56 0.00E+00 m 0 0 0 0 0 41 1.874 16.487 4.347 5 U 1600.88 0.00E+00 m 0 0 0 0 0 42 0.654 16.488 3.159 5 U 610.09 0.00E+00 m 0 0 0 0 0 43 0.654 16.489 4.329 5 U 700.03 0.00E+00 m 0 0 0 0 0 44 0.654 16.510 7.093 5 U 1562.64 0.00E+00 m 0 0 0 0 0 45 0.654 16.511 6.789 5 U 1482.11 0.00E+00 m 0 0 0 0 0 46 0.654 16.511 2.675 5 U 1247.68 0.00E+00 m 0 0 0 0 0 47 0.654 16.512 0.154 5 U 2704.54 0.00E+00 m 0 0 0 0 0 48 0.654 16.514 0.961 5 U 2632.22 0.00E+00 m 0 0 0 0 0 49 0.654 16.520 1.142 5 U 2352.88 0.00E+00 m 0 0 0 0 0 50 0.653 16.531 7.021 5 U 831.84 0.00E+00 m 0 0 0 0 0 51 0.803 17.402 1.064 5 U 3002.17 0.00E+00 m 0 0 0 0 0 52 0.862 17.407 1.396 5 U 643.20 0.00E+00 m 0 0 0 0 0 53 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0 0 0 304 3.403 40.162 4.781 5 U 791.38 0.00E+00 m 0 0 0 0 0 305 2.799 40.343 8.362 5 U 2837.66 0.00E+00 m 0 0 0 0 0 306 3.366 40.409 8.348 5 U 3466.13 0.00E+00 m 0 0 0 0 0 307 3.361 40.421 2.764 5 U 6759.14 0.00E+00 m 0 0 0 0 0 308 2.801 40.511 7.364 5 U 2515.41 0.00E+00 m 0 0 0 0 0 309 0.415 40.568 2.819 5 U 663.96 0.00E+00 m 0 0 0 0 0 310 0.415 40.574 1.417 5 U 2477.37 0.00E+00 m 0 0 0 0 0 311 0.414 40.574 -0.508 5 U 1267.64 0.00E+00 m 0 0 0 0 0 312 2.799 40.588 4.056 5 U 6846.76 0.00E+00 m 0 0 0 0 0 313 1.414 40.590 -0.508 5 U 1343.73 0.00E+00 m 0 0 0 0 0 314 1.757 40.788 8.915 5 U 1113.67 0.00E+00 m 0 0 0 0 0 315 1.762 40.919 1.173 5 U 12828.98 0.00E+00 m 0 0 0 0 0 316 0.963 41.002 4.331 5 U 1354.08 0.00E+00 m 0 0 0 0 0 317 2.228 41.262 4.603 5 U 1728.10 0.00E+00 m 0 0 0 0 0 318 1.768 41.642 0.853 5 U 8162.29 0.00E+00 m 0 0 0 0 0 319 2.600 41.692 2.288 5 U 7862.98 0.00E+00 m 0 0 0 0 0 320 2.597 41.697 1.420 5 U 2196.86 0.00E+00 m 0 0 0 0 0 321 2.960 41.809 6.861 5 U 823.42 0.00E+00 m 0 0 0 0 0 322 2.925 41.922 1.602 5 U 5004.23 0.00E+00 m 0 0 0 0 0 323 1.773 42.028 8.625 5 U 1745.67 0.00E+00 m 0 0 0 0 0 324 3.257 43.044 2.052 5 U 3819.20 0.00E+00 m 0 0 0 0 0 325 3.321 43.045 1.818 5 U 1537.48 0.00E+00 m 0 0 0 0 0 326 3.320 43.049 2.051 5 U 4151.53 0.00E+00 m 0 0 0 0 0 327 1.771 45.440 0.932 5 U 1599.45 0.00E+00 m 0 0 0 0 0 328 1.543 45.561 1.763 5 U 6028.60 0.00E+00 m 0 0 0 0 0 329 3.932 46.328 3.793 5 U 12647.51 0.00E+00 m 0 0 0 0 0 330 3.542 49.793 1.376 5 U 1390.47 0.00E+00 m 0 0 0 0 0 331 3.543 49.799 2.808 5 U 5524.21 0.00E+00 m 0 0 0 0 0 332 2.807 49.799 1.075 5 U 2186.66 0.00E+00 m 0 0 0 0 0 333 2.807 49.802 4.315 5 U 2740.27 0.00E+00 m 0 0 0 0 0 334 2.806 49.809 1.376 5 U 1148.38 0.00E+00 m 0 0 0 0 0 335 3.544 49.811 4.316 5 U 3564.30 0.00E+00 m 0 0 0 0 0 336 5.333 50.089 2.771 5 U 2329.40 0.00E+00 m 0 0 0 0 0 337 5.333 50.093 8.372 5 U 1785.93 0.00E+00 m 0 0 0 0 0 338 5.333 50.098 3.356 5 U 2372.36 0.00E+00 m 0 0 0 0 0 339 5.333 50.139 7.015 5 U 1441.95 0.00E+00 m 0 0 0 0 0 340 3.651 50.384 4.520 5 U 4060.02 0.00E+00 m 0 0 0 0 0 341 3.650 50.393 1.947 5 U 5545.86 0.00E+00 m 0 0 0 0 0 342 4.427 51.525 7.129 5 U 2079.87 0.00E+00 m 0 0 0 0 0 343 4.671 51.549 8.062 5 U 5107.47 0.00E+00 m 0 0 0 0 0 344 4.671 51.579 7.631 5 U 1369.21 0.00E+00 m 0 0 0 0 0 345 4.670 51.580 2.538 5 U 2630.94 0.00E+00 m 0 0 0 0 0 346 4.607 52.721 2.344 5 U 2340.87 0.00E+00 m 0 0 0 0 0 347 4.607 52.731 7.529 5 U 1506.24 0.00E+00 m 0 0 0 0 0 348 4.606 52.733 8.731 5 U 5035.09 0.00E+00 m 0 0 0 0 0 349 4.898 52.782 1.555 5 U 1450.81 0.00E+00 m 0 0 0 0 0 350 4.899 52.857 0.933 5 U 506.00 0.00E+00 m 0 0 0 0 0 351 4.902 52.864 9.246 5 U 3482.77 0.00E+00 m 0 0 0 0 0 352 4.901 52.868 1.767 5 U 2924.05 0.00E+00 m 0 0 0 0 0 353 4.522 53.634 3.587 5 U 6908.74 0.00E+00 m 0 0 0 0 0 354 4.314 53.702 0.939 5 U 4099.55 0.00E+00 m 0 0 0 0 0 355 4.314 53.704 7.220 5 U 1170.36 0.00E+00 m 0 0 0 0 0 356 4.193 53.786 1.516 5 U 10670.41 0.00E+00 m 0 0 0 0 0 357 4.194 53.798 7.717 5 U 2864.83 0.00E+00 m 0 0 0 0 0 358 4.353 54.548 7.526 5 U 953.66 0.00E+00 m 0 0 0 0 0 359 4.352 54.572 8.005 5 U 1440.72 0.00E+00 m 0 0 0 0 0 360 4.179 54.745 1.350 5 U 8463.11 0.00E+00 m 0 0 0 0 0 361 4.178 54.799 6.940 5 U 1157.00 0.00E+00 m 0 0 0 0 0 362 4.518 54.812 1.946 5 U 11729.59 0.00E+00 m 0 0 0 0 0 363 5.374 54.831 0.655 5 U 570.91 0.00E+00 m 0 0 0 0 0 364 5.375 54.835 8.115 5 U 3588.86 0.00E+00 m 0 0 0 0 0 365 5.374 54.843 6.943 5 U 733.20 0.00E+00 m 0 0 0 0 0 366 5.375 54.862 2.949 5 U 1875.53 0.00E+00 m 0 0 0 0 0 367 4.415 54.864 8.095 5 U 1249.11 0.00E+00 m 0 0 0 0 0 368 5.375 54.875 3.098 5 U 2169.15 0.00E+00 m 0 0 0 0 0 369 5.376 54.895 7.840 5 U 871.34 0.00E+00 m 0 0 0 0 0 370 4.176 54.911 8.014 5 U 1384.05 0.00E+00 m 0 0 0 0 0 371 4.518 54.949 8.280 5 U 2064.08 0.00E+00 m 0 0 0 0 0 372 4.518 54.954 1.775 5 U 4193.25 0.00E+00 m 0 0 0 0 0 373 2.970 55.112 -1.242 5 U 5169.82 0.00E+00 m 0 0 0 0 0 374 2.970 55.112 7.155 5 U 526.24 0.00E+00 m 0 0 0 0 0 375 4.701 55.259 2.615 5 U 5258.82 0.00E+00 m 0 0 0 0 0 376 4.193 55.934 1.616 5 U 15261.76 0.00E+00 m 0 0 0 0 0 377 4.230 56.563 8.894 5 U 3984.79 0.00E+00 m 0 0 0 0 0 378 4.180 57.210 2.527 5 U 9246.44 0.00E+00 m 0 0 0 0 0 379 2.819 57.241 0.387 5 U 4554.20 0.00E+00 m 0 0 0 0 0 380 4.389 57.396 3.011 5 U 2639.17 0.00E+00 m 0 0 0 0 0 381 4.531 57.455 3.049 5 U 9827.58 0.00E+00 m 0 0 0 0 0 382 4.036 57.647 1.115 5 U 1391.40 0.00E+00 m 0 0 0 0 0 383 4.038 57.752 7.135 5 U 2647.35 0.00E+00 m 0 0 0 0 0 384 4.366 57.853 2.100 5 U 8714.24 0.00E+00 m 0 0 0 0 0 385 4.535 57.873 8.014 5 U 1948.38 0.00E+00 m 0 0 0 0 0 386 4.705 57.967 3.929 5 U 4109.77 0.00E+00 m 0 0 0 0 0 387 4.704 57.984 8.584 5 U 1530.47 0.00E+00 m 0 0 0 0 0 388 4.167 58.002 0.840 5 U 5305.17 0.00E+00 m 0 0 0 0 0 389 4.164 58.025 0.754 5 U 2405.35 0.00E+00 m 0 0 0 0 0 390 4.161 58.124 7.811 5 U 2924.52 0.00E+00 m 0 0 0 0 0 391 4.167 58.133 1.777 5 U 12473.27 0.00E+00 m 0 0 0 0 0 392 3.161 58.191 1.182 5 U 1693.95 0.00E+00 m 0 0 0 0 0 393 3.161 58.195 1.765 5 U 2665.93 0.00E+00 m 0 0 0 0 0 394 4.653 58.196 6.222 5 U 4317.98 0.00E+00 m 0 0 0 0 0 395 3.161 58.214 -1.242 5 U 1271.69 0.00E+00 m 0 0 0 0 0 396 4.653 58.214 7.330 5 U 1627.54 0.00E+00 m 0 0 0 0 0 397 3.919 58.536 2.088 5 U 4478.23 0.00E+00 m 0 0 0 0 0 398 4.242 59.131 1.913 5 U 10054.97 0.00E+00 m 0 0 0 0 0 399 4.208 59.235 8.801 5 U 2921.24 0.00E+00 m 0 0 0 0 0 400 4.047 59.292 2.181 5 U 20194.01 0.00E+00 m 0 0 0 0 0 401 4.049 59.333 0.932 5 U 6512.29 0.00E+00 m 0 0 0 0 0 402 4.253 59.812 8.484 5 U 5623.27 0.00E+00 m 0 0 0 0 0 403 4.254 59.923 0.795 5 U 6709.90 0.00E+00 m 0 0 0 0 0 404 3.935 59.964 0.937 5 U 2461.46 0.00E+00 m 0 0 0 0 0 405 3.937 60.007 7.221 5 U 1237.17 0.00E+00 m 0 0 0 0 0 406 3.936 60.051 8.498 5 U 1295.95 0.00E+00 m 0 0 0 0 0 407 4.148 60.156 3.165 5 U 3710.36 0.00E+00 m 0 0 0 0 0 408 4.273 60.464 2.060 5 U 8310.04 0.00E+00 m 0 0 0 0 0 409 4.238 60.696 3.800 5 U 4835.74 0.00E+00 m 0 0 0 0 0 410 3.735 60.812 2.118 5 U 3678.20 0.00E+00 m 0 0 0 0 0 411 3.784 60.909 2.674 5 U 1325.33 0.00E+00 m 0 0 0 0 0 412 4.403 60.916 4.725 5 U 3654.23 0.00E+00 m 0 0 0 0 0 413 3.784 60.920 0.152 5 U 1999.29 0.00E+00 m 0 0 0 0 0 414 4.403 60.955 1.341 5 U 4437.87 0.00E+00 m 0 0 0 0 0 415 3.783 60.959 0.405 5 U 1044.41 0.00E+00 m 0 0 0 0 0 416 3.783 60.971 6.796 5 U 1626.81 0.00E+00 m 0 0 0 0 0 417 4.403 60.998 9.224 5 U 1178.04 0.00E+00 m 0 0 0 0 0 418 4.265 61.020 3.183 5 U 6723.61 0.00E+00 m 0 0 0 0 0 419 3.987 61.430 1.474 5 U 1268.08 0.00E+00 m 0 0 0 0 0 420 3.988 61.562 7.351 5 U 2388.42 0.00E+00 m 0 0 0 0 0 421 3.989 61.579 8.343 5 U 2720.89 0.00E+00 m 0 0 0 0 0 422 4.049 61.685 0.765 5 U 3426.43 0.00E+00 m 0 0 0 0 0 423 4.048 61.719 8.494 5 U 6590.13 0.00E+00 m 0 0 0 0 0 424 4.391 61.751 8.005 5 U 4542.65 0.00E+00 m 0 0 0 0 0 425 4.391 61.772 1.700 5 U 2844.83 0.00E+00 m 0 0 0 0 0 426 4.046 61.965 8.048 5 U 1093.12 0.00E+00 m 0 0 0 0 0 427 3.512 62.172 -0.021 5 U 1112.77 0.00E+00 m 0 0 0 0 0 428 3.512 62.175 0.522 5 U 2169.34 0.00E+00 m 0 0 0 0 0 429 3.512 62.176 7.352 5 U 3929.13 0.00E+00 m 0 0 0 0 0 430 3.988 62.261 2.645 5 U 843.66 0.00E+00 m 0 0 0 0 0 431 3.988 62.431 8.355 5 U 1998.13 0.00E+00 m 0 0 0 0 0 432 3.696 62.507 3.078 5 U 1837.55 0.00E+00 m 0 0 0 0 0 433 3.695 62.531 6.892 5 U 1115.78 0.00E+00 m 0 0 0 0 0 434 3.696 62.537 0.376 5 U 1259.09 0.00E+00 m 0 0 0 0 0 435 3.696 62.538 8.005 5 U 1622.54 0.00E+00 m 0 0 0 0 0 436 3.696 62.538 -0.506 5 U 2374.98 0.00E+00 m 0 0 0 0 0 437 3.761 64.171 2.972 5 U 4900.89 0.00E+00 m 0 0 0 0 0 438 3.921 64.651 7.817 5 U 1209.45 0.00E+00 m 0 0 0 0 0 439 4.725 71.051 1.338 5 U 4264.13 0.00E+00 m 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . . 10403 Hz . . . 4.82 . . 34459 2 2 . . C 13 C-aliphatic . . 14085 Hz . . . 42.78 . . 34459 2 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 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 34459 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 14 _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 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 7.998 137.413 0.750 5 U 3669.268 0.00E+00 m 0 0 0 0 0 2 7.998 137.453 0.990 5 U 746.170 0.00E+00 m 0 0 0 0 0 3 7.998 137.420 1.426 5 U 716.271 0.00E+00 m 0 0 0 0 0 4 7.998 137.446 1.584 5 U 814.159 0.00E+00 m 0 0 0 0 0 5 7.998 137.401 4.051 5 U 1074.789 0.00E+00 m 0 0 0 0 0 6 7.998 137.507 7.337 5 U 2269.762 0.00E+00 m 0 0 0 0 0 7 6.216 121.475 7.536 5 U 1065.613 0.00E+00 m 0 0 0 0 0 8 6.212 121.469 7.423 5 U 778.936 0.00E+00 m 0 0 0 0 0 9 6.214 121.444 4.414 5 U 387.194 0.00E+00 m 0 0 0 0 0 10 6.212 121.504 4.053 5 U 1417.918 0.00E+00 m 0 0 0 0 0 11 6.212 121.512 3.025 5 U 1711.682 0.00E+00 m 0 0 0 0 0 12 6.214 121.497 1.580 5 U 2295.924 0.00E+00 m 0 0 0 0 0 13 6.213 121.459 0.751 5 U 1762.983 0.00E+00 m 0 0 0 0 0 14 6.940 120.590 3.378 5 U 1227.663 0.00E+00 m 0 0 0 0 0 15 6.940 120.613 3.117 5 U 2608.887 0.00E+00 m 0 0 0 0 0 16 6.940 120.599 2.955 5 U 2328.541 0.00E+00 m 0 0 0 0 0 17 6.939 120.576 2.795 5 U 2081.603 0.00E+00 m 0 0 0 0 0 18 6.943 120.605 2.627 5 U 909.699 0.00E+00 m 0 0 0 0 0 19 6.939 120.597 2.240 5 U 1628.904 0.00E+00 m 0 0 0 0 0 20 6.940 120.601 8.744 5 U 533.676 0.00E+00 m 0 0 0 0 0 21 6.939 120.541 8.236 5 U 939.602 0.00E+00 m 0 0 0 0 0 22 6.940 120.631 4.689 5 U 682.903 0.00E+00 m 0 0 0 0 0 23 7.155 129.212 10.301 5 U 12011.421 0.00E+00 m 0 0 0 0 0 24 7.154 129.223 8.932 5 U 2218.378 0.00E+00 m 0 0 0 0 0 25 7.155 129.244 8.425 5 U 1784.804 0.00E+00 m 0 0 0 0 0 26 7.155 129.225 8.027 5 U 3025.982 0.00E+00 m 0 0 0 0 0 27 7.155 129.226 6.911 5 U 9302.839 0.00E+00 m 0 0 0 0 0 28 7.151 129.216 3.708 5 U 1704.804 0.00E+00 m 0 0 0 0 0 29 7.155 129.216 3.452 5 U 14104.855 0.00E+00 m 0 0 0 0 0 30 7.155 129.226 2.134 5 U 1647.653 0.00E+00 m 0 0 0 0 0 31 7.153 129.268 0.865 5 U 1011.477 0.00E+00 m 0 0 0 0 0 32 7.155 129.225 0.758 5 U 6870.342 0.00E+00 m 0 0 0 0 0 33 7.154 129.253 -0.496 5 U 1794.028 0.00E+00 m 0 0 0 0 0 34 7.154 129.282 -1.231 5 U 495.248 0.00E+00 m 0 0 0 0 0 35 7.751 123.727 9.318 5 U 173.816 0.00E+00 m 0 0 0 0 0 36 7.751 123.756 7.095 5 U 10215.662 0.00E+00 m 0 0 0 0 0 37 7.752 123.789 6.930 5 U 642.063 0.00E+00 m 0 0 0 0 0 38 7.753 123.751 6.814 5 U 1583.923 0.00E+00 m 0 0 0 0 0 39 7.751 123.766 6.682 5 U 8663.110 0.00E+00 m 0 0 0 0 0 40 7.750 123.761 6.147 5 U 3193.638 0.00E+00 m 0 0 0 0 0 41 7.752 123.759 3.460 5 U 4189.355 0.00E+00 m 0 0 0 0 0 42 7.757 123.815 1.024 5 U 779.170 0.00E+00 m 0 0 0 0 0 43 7.753 123.725 -0.500 5 U 1153.795 0.00E+00 m 0 0 0 0 0 44 7.752 123.748 -1.240 5 U 1328.358 0.00E+00 m 0 0 0 0 0 45 6.682 119.489 7.433 5 U 4570.349 0.00E+00 m 0 0 0 0 0 46 6.682 119.440 7.315 5 U 4236.001 0.00E+00 m 0 0 0 0 0 47 6.674 119.536 4.169 5 U 1979.696 0.00E+00 m 0 0 0 0 0 48 6.683 119.467 0.980 5 U 2493.738 0.00E+00 m 0 0 0 0 0 49 6.678 119.475 -1.244 5 U 764.622 0.00E+00 m 0 0 0 0 0 50 6.922 114.100 10.305 5 U 4999.951 0.00E+00 m 0 0 0 0 0 51 6.923 114.100 7.313 5 U 10439.304 0.00E+00 m 0 0 0 0 0 52 6.921 114.100 6.651 5 U 16904.815 0.00E+00 m 0 0 0 0 0 53 6.921 114.100 6.243 5 U 8518.355 0.00E+00 m 0 0 0 0 0 54 6.921 114.100 0.382 5 U 6082.170 0.00E+00 m 0 0 0 0 0 55 6.537 132.996 8.701 5 U 2277.276 0.00E+00 m 0 0 0 0 0 56 6.534 132.971 7.657 5 U 4360.566 0.00E+00 m 0 0 0 0 0 57 6.533 132.986 6.361 5 U 2317.066 0.00E+00 m 0 0 0 0 0 58 6.536 132.991 6.206 5 U 1723.463 0.00E+00 m 0 0 0 0 0 59 6.536 133.002 2.910 5 U 11487.775 0.00E+00 m 0 0 0 0 0 60 6.532 133.055 1.921 5 U 1182.673 0.00E+00 m 0 0 0 0 0 61 6.971 118.695 6.361 5 U 1437.468 0.00E+00 m 0 0 0 0 0 62 6.971 118.695 6.206 5 U 1829.900 0.00E+00 m 0 0 0 0 0 63 6.970 118.715 6.545 5 U 24131.006 0.00E+00 m 0 0 0 0 0 64 6.971 118.694 1.363 5 U 3505.517 0.00E+00 m 0 0 0 0 0 65 7.400 134.021 7.007 5 U 35179.621 0.00E+00 m 0 0 0 0 0 66 7.400 134.045 6.538 5 U 1583.243 0.00E+00 m 0 0 0 0 0 67 7.400 134.010 4.680 5 U 1942.801 0.00E+00 m 0 0 0 0 0 68 7.400 134.024 4.221 5 U 7311.526 0.00E+00 m 0 0 0 0 0 69 7.400 134.027 3.300 5 U 13527.115 0.00E+00 m 0 0 0 0 0 70 7.401 134.021 3.170 5 U 12203.844 0.00E+00 m 0 0 0 0 0 71 7.401 134.028 2.264 5 U 2383.380 0.00E+00 m 0 0 0 0 0 72 7.005 118.529 4.221 5 U 16817.396 0.00E+00 m 0 0 0 0 0 73 7.009 118.512 3.170 5 U 912.761 0.00E+00 m 0 0 0 0 0 74 7.007 118.556 2.985 5 U 4266.456 0.00E+00 m 0 0 0 0 0 75 7.005 118.519 2.264 5 U 5245.002 0.00E+00 m 0 0 0 0 0 76 7.004 133.709 8.426 5 U 2943.625 0.00E+00 m 0 0 0 0 0 77 7.005 133.707 8.330 5 U 3082.802 0.00E+00 m 0 0 0 0 0 78 7.003 133.723 7.420 5 U 2950.234 0.00E+00 m 0 0 0 0 0 79 7.006 133.698 6.143 5 U 1286.507 0.00E+00 m 0 0 0 0 0 80 7.004 133.692 3.508 5 U 2438.283 0.00E+00 m 0 0 0 0 0 81 7.005 133.690 3.385 5 U 10811.720 0.00E+00 m 0 0 0 0 0 82 7.006 133.685 2.923 5 U 1824.584 0.00E+00 m 0 0 0 0 0 83 7.006 133.669 1.461 5 U 1459.562 0.00E+00 m 0 0 0 0 0 84 7.002 133.712 1.133 5 U 939.090 0.00E+00 m 0 0 0 0 0 85 7.006 133.652 -0.010 5 U 1258.088 0.00E+00 m 0 0 0 0 0 86 7.005 133.709 -0.230 5 U 2310.593 0.00E+00 m 0 0 0 0 0 87 6.669 117.782 7.430 5 U 4973.923 0.00E+00 m 0 0 0 0 0 88 6.667 117.808 7.002 5 U 30341.740 0.00E+00 m 0 0 0 0 0 89 6.664 117.877 6.145 5 U 1954.597 0.00E+00 m 0 0 0 0 0 90 6.666 117.792 3.548 5 U 1757.424 0.00E+00 m 0 0 0 0 0 91 6.666 117.802 2.904 5 U 3746.451 0.00E+00 m 0 0 0 0 0 92 6.672 117.733 1.081 5 U 2439.961 0.00E+00 m 0 0 0 0 0 93 6.667 117.819 0.942 5 U 8141.026 0.00E+00 m 0 0 0 0 0 94 6.664 117.850 0.530 5 U 1226.364 0.00E+00 m 0 0 0 0 0 95 6.668 117.783 -0.221 5 U 1826.346 0.00E+00 m 0 0 0 0 0 96 7.252 133.497 8.916 5 U 410.569 0.00E+00 m 0 0 0 0 0 97 7.251 133.458 4.280 5 U 4977.329 0.00E+00 m 0 0 0 0 0 98 7.250 133.459 3.177 5 U 17405.989 0.00E+00 m 0 0 0 0 0 99 7.250 133.435 2.462 5 U 1647.357 0.00E+00 m 0 0 0 0 0 100 7.250 133.451 1.745 5 U 5031.624 0.00E+00 m 0 0 0 0 0 101 7.249 133.475 1.260 5 U 782.325 0.00E+00 m 0 0 0 0 0 102 7.251 133.397 0.900 5 U 1318.271 0.00E+00 m 0 0 0 0 0 103 6.922 118.572 7.250 5 U 41705.615 0.00E+00 m 0 0 0 0 0 104 6.924 118.583 2.463 5 U 2897.997 0.00E+00 m 0 0 0 0 0 105 6.924 118.595 2.162 5 U 3299.848 0.00E+00 m 0 0 0 0 0 106 6.923 118.581 1.749 5 U 5628.997 0.00E+00 m 0 0 0 0 0 107 6.925 118.593 1.269 5 U 1107.482 0.00E+00 m 0 0 0 0 0 108 6.921 118.603 0.902 5 U 2070.932 0.00E+00 m 0 0 0 0 0 109 6.234 129.795 7.597 5 U 1384.164429 0.00E+00 m 0 0 0 0 0 110 6.232 129.788 7.318 5 U 5439.278636 0.00E+00 m 0 0 0 0 0 111 6.233 129.824 6.633 5 U 726.0563121 0.00E+00 m 0 0 0 0 0 112 6.234 129.766 4.232 5 U 1111.275258 0.00E+00 m 0 0 0 0 0 113 6.231 129.772 3.111 5 U 10881.35699 0.00E+00 m 0 0 0 0 0 114 6.232 129.772 2.982 5 U 8247.430779 0.00E+00 m 0 0 0 0 0 115 6.229 129.749 1.815 5 U 1653.122846 0.00E+00 m 0 0 0 0 0 116 6.232 129.776 1.611 5 U 1924.240651 0.00E+00 m 0 0 0 0 0 117 6.231 129.753 -1.235 5 U 4931.252513 0.00E+00 m 0 0 0 0 0 118 6.346 130.745 7.598 5 U 2343.879284 0.00E+00 m 0 0 0 0 0 119 6.348 130.763 7.317 5 U 2957.527854 0.00E+00 m 0 0 0 0 0 120 6.347 130.720 6.922 5 U 2619.061279 0.00E+00 m 0 0 0 0 0 121 6.347 130.758 6.221 5 U 75902.89418 0.00E+00 m 0 0 0 0 0 122 6.348 130.775 4.236 5 U 3575.979892 0.00E+00 m 0 0 0 0 0 123 6.348 130.775 3.748 5 U 2791.285844 0.00E+00 m 0 0 0 0 0 124 6.346 130.776 3.102 5 U 2215.825861 0.00E+00 m 0 0 0 0 0 125 6.348 130.760 2.978 5 U 3709.253762 0.00E+00 m 0 0 0 0 0 126 6.349 130.775 1.808 5 U 2962.935014 0.00E+00 m 0 0 0 0 0 127 6.347 130.765 1.607 5 U 4173.254672 0.00E+00 m 0 0 0 0 0 128 6.346 130.751 -1.243 5 U 3813.966 0.00E+00 m 0 0 0 0 0 129 6.805 131.490 8.400 5 U 2529.378734 0.00E+00 m 0 0 0 0 0 130 6.804 131.366 8.149 5 U 535.0266849 0.00E+00 m 0 0 0 0 0 131 6.806 131.517 7.385 5 U 2696.01584 0.00E+00 m 0 0 0 0 0 132 6.804 131.500 6.148 5 U 2303.451718 0.00E+00 m 0 0 0 0 0 133 6.809 131.409 1.121 5 U 6302.331543 0.00E+00 m 0 0 0 0 0 134 6.808 131.432 0.950 5 U 1718.166576 0.00E+00 m 0 0 0 0 0 135 6.808 131.421 0.534 5 U 4208.622113 0.00E+00 m 0 0 0 0 0 136 6.809 131.412 0.162 5 U 4470.19761 0.00E+00 m 0 0 0 0 0 137 6.807 131.449 -0.009 5 U 713.9009812 0.00E+00 m 0 0 0 0 0 138 6.805 131.491 -0.211 5 U 2809.327788 0.00E+00 m 0 0 0 0 0 139 6.809 131.402 -0.500 5 U 6509.644991 0.00E+00 m 0 0 0 0 0 140 7.093 131.687 7.388 5 U 4451.531428 0.00E+00 m 0 0 0 0 0 141 7.093 131.685 7.254 5 U 11371.13148 0.00E+00 m 0 0 0 0 0 142 7.093 131.691 6.814 5 U 27949.91122 0.00E+00 m 0 0 0 0 0 143 7.094 131.706 6.660 5 U 2822.633501 0.00E+00 m 0 0 0 0 0 144 7.093 131.698 6.145 5 U 15041.06445 0.00E+00 m 0 0 0 0 0 145 7.092 131.697 1.080 5 U 6463.832786 0.00E+00 m 0 0 0 0 0 146 7.091 131.666 -0.210 5 U 1895.099709 0.00E+00 m 0 0 0 0 0 147 7.091 131.658 -0.501 5 U 2412.309 0.00E+00 m 0 0 0 0 0 148 6.901 132.119 8.424 5 U 1046.83066 0.00E+00 m 0 0 0 0 0 149 6.903 132.128 8.109 5 U 4142.890481 0.00E+00 m 0 0 0 0 0 150 6.904 132.112 7.163 5 U 33302.03929 0.00E+00 m 0 0 0 0 0 151 6.903 132.106 3.772 5 U 4572.143196 0.00E+00 m 0 0 0 0 0 152 6.904 132.117 3.082 5 U 10764.71953 0.00E+00 m 0 0 0 0 0 153 6.904 132.126 2.131 5 U 876.8368889 0.00E+00 m 0 0 0 0 0 154 6.905 132.121 1.953 5 U 1416.592587 0.00E+00 m 0 0 0 0 0 155 6.903 132.125 1.422 5 U 937.1066823 0.00E+00 m 0 0 0 0 0 156 6.902 132.125 1.008 5 U 2081.693941 0.00E+00 m 0 0 0 0 0 157 6.905 132.107 0.670 5 U 1242.708812 0.00E+00 m 0 0 0 0 0 158 6.904 132.131 0.416 5 U 546.2379007 0.00E+00 m 0 0 0 0 0 159 6.904 132.105 0.165 5 U 1051.537817 0.00E+00 m 0 0 0 0 0 160 6.904 132.109 -0.500 5 U 8383.452292 0.00E+00 m 0 0 0 0 0 161 7.167 130.752 5.386 5 U 2586.668535 0.00E+00 m 0 0 0 0 0 162 7.155 129.216 3.422 5 U 38097.17685 0.00E+00 m 0 0 0 0 0 163 7.154 129.221 3.083 5 U 37511.69656 0.00E+00 m 0 0 0 0 0 164 7.168 130.802 0.975 5 U 2419.556496 0.00E+00 m 0 0 0 0 0 165 7.169 130.764 0.670 5 U 8955.684593 0.00E+00 m 0 0 0 0 0 166 7.168 130.755 0.379 5 U 2185.312999 0.00E+00 m 0 0 0 0 0 167 7.167 130.730 -0.500 5 U 1111.583502 0.00E+00 m 0 0 0 0 0 168 7.487 131.870 8.100 5 U 1748.991 0.00E+00 m 0 0 0 0 0 169 7.489 131.880 7.387 5 U 80964.085 0.00E+00 m 0 0 0 0 0 170 7.489 131.872 4.532 5 U 1535.196 0.00E+00 m 0 0 0 0 0 171 7.488 131.900 2.985 5 U 2060.588 0.00E+00 m 0 0 0 0 0 172 7.489 131.884 2.710 5 U 9101.594 0.00E+00 m 0 0 0 0 0 173 7.489 131.871 2.257 5 U 6227.096 0.00E+00 m 0 0 0 0 0 174 7.484 131.869 1.713 5 U 4199.542 0.00E+00 m 0 0 0 0 0 175 7.490 131.840 1.427 5 U 912.422 0.00E+00 m 0 0 0 0 0 176 7.489 131.890 0.827 5 U 2609.205 0.00E+00 m 0 0 0 0 0 177 7.489 131.867 0.427 5 U 6606.525 0.00E+00 m 0 0 0 0 0 178 7.488 131.877 -0.500 5 U 873.265 0.00E+00 m 0 0 0 0 0 179 7.386 131.442 4.056 5 U 3504.123 0.00E+00 m 0 0 0 0 0 180 7.384 131.396 2.257 5 U 7904.723 0.00E+00 m 0 0 0 0 0 181 7.384 131.431 0.427 5 U 3102.396 0.00E+00 m 0 0 0 0 0 182 7.591 132.751 7.324 5 U 20938.922 0.00E+00 m 0 0 0 0 0 183 7.591 132.761 6.934 5 U 2553.990 0.00E+00 m 0 0 0 0 0 184 7.591 132.756 6.659 5 U 2490.436 0.00E+00 m 0 0 0 0 0 185 7.591 132.747 4.165 5 U 3210.944 0.00E+00 m 0 0 0 0 0 186 7.591 132.759 2.826 5 U 2815.143 0.00E+00 m 0 0 0 0 0 187 7.591 132.771 0.381 5 U 1559.052 0.00E+00 m 0 0 0 0 0 188 7.592 132.725 0.001 5 U 305.532 0.00E+00 m 0 0 0 0 0 189 7.436 132.271 9.315 5 U 3355.879 0.00E+00 m 0 0 0 0 0 190 7.437 132.266 7.739 5 U 6296.158 0.00E+00 m 0 0 0 0 0 191 7.436 132.266 6.666 5 U 9536.867 0.00E+00 m 0 0 0 0 0 192 7.437 132.246 6.160 5 U 3334.544 0.00E+00 m 0 0 0 0 0 193 7.437 132.275 3.410 5 U 6919.768 0.00E+00 m 0 0 0 0 0 194 7.436 132.263 3.018 5 U 2403.748 0.00E+00 m 0 0 0 0 0 195 7.437 132.267 2.870 5 U 8660.517 0.00E+00 m 0 0 0 0 0 196 7.436 132.260 0.940 5 U 8085.361 0.00E+00 m 0 0 0 0 0 197 7.437 132.235 0.770 5 U 4823.323 0.00E+00 m 0 0 0 0 0 198 7.436 132.284 -1.240 5 U 3257.150 0.00E+00 m 0 0 0 0 0 199 7.395 130.886 7.963 5 U 2654.445514 0.00E+00 m 0 0 0 0 0 200 7.397 130.889 3.263 5 U 10240.53524 0.00E+00 m 0 0 0 0 0 201 7.397 130.901 1.641 5 U 4733.314783 0.00E+00 m 0 0 0 0 0 202 7.395 130.924 1.060 5 U 1990.781896 0.00E+00 m 0 0 0 0 0 203 7.396 130.905 0.930 5 U 1194.194659 0.00E+00 m 0 0 0 0 0 204 7.321 131.397 6.666 5 U 4763.129217 0.00E+00 m 0 0 0 0 0 205 7.320 131.331 6.160 5 U 3107.816661 0.00E+00 m 0 0 0 0 0 206 7.320 131.327 1.950 5 U 29161.15945 0.00E+00 m 0 0 0 0 0 207 7.328 131.308 1.635 5 U 6391.591575 0.00E+00 m 0 0 0 0 0 208 7.324 131.289 1.444 5 U 6163.456033 0.00E+00 m 0 0 0 0 0 209 7.329 131.140 1.071 5 U 11700.40838 0.00E+00 m 0 0 0 0 0 210 7.325 131.406 0.940 5 U 18802.5324 0.00E+00 m 0 0 0 0 0 211 7.323 131.467 0.770 5 U 11253.37913 0.00E+00 m 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aromatic . . 10403 Hz . . . 4.82 . . 34459 3 2 . . C 13 C-aromatic . . 6037 Hz . . . 128.88 . . 34459 3 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 3 stop_ save_