data_30222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30222 _Entry.Title ; Solution NMR structure of the major species of DANCER-2, a dynamic and natively folded pentamutant of the B1 domain of streptococcal protein G (GB1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-12-22 _Entry.Accession_date 2016-12-22 _Entry.Last_release_date 2017-02-02 _Entry.Original_release_date 2017-02-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 A. Damry A. M. . . 30222 2 J. Davey J. A. . . 30222 3 N. Goto N. K. . . 30222 4 R. Chica R. A. . . 30222 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30222 'computational design' . 30222 'conformational exchange' . 30222 dynamics . 30222 immunoglobulin-binding . 30222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30222 spectral_peak_list 3 30222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 30222 '15N chemical shifts' 61 30222 '1H chemical shifts' 329 30222 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 2 . . 2017-11-30 2016-12-22 update BMRB 'update entry citation' 30222 1 . . 2017-08-16 2016-12-22 original author 'original release' 30222 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30220 NERD-C 30222 BMRB 30221 NERD-S 30222 BMRB 30223 'minor species of DANCER-2' 30222 PDB 5UCE 'BMRB Entry Tracking System' 30222 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30222 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nchembio.2503 _Citation.PubMed_ID 29058725 _Citation.Full_citation . _Citation.Title ; Rational design of proteins that exchange on functional timescales. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 13 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 1280 _Citation.Page_last 1285 _Citation.Year 2017 _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 J. Davey J. A. . . 30222 1 2 A. Damry A. M. . . 30222 1 3 N. Goto N. K. . . 30222 1 4 R. Chica R. A. . . 30222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30222 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _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 . . . . . . 30222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30222 _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 ; MTFKAIINGKTLKGETTTEA VDAATAEKVFKQYFNDNGLD GEWTYDDATKTFTVTE ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 373-427' _Entity.Mutation Y3F/L5A/L7I/A34F/V39L _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6233.827 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IgG-binding protein G' na 30222 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30222 1 2 . THR . 30222 1 3 . PHE . 30222 1 4 . LYS . 30222 1 5 . ALA . 30222 1 6 . ILE . 30222 1 7 . ILE . 30222 1 8 . ASN . 30222 1 9 . GLY . 30222 1 10 . LYS . 30222 1 11 . THR . 30222 1 12 . LEU . 30222 1 13 . LYS . 30222 1 14 . GLY . 30222 1 15 . GLU . 30222 1 16 . THR . 30222 1 17 . THR . 30222 1 18 . THR . 30222 1 19 . GLU . 30222 1 20 . ALA . 30222 1 21 . VAL . 30222 1 22 . ASP . 30222 1 23 . ALA . 30222 1 24 . ALA . 30222 1 25 . THR . 30222 1 26 . ALA . 30222 1 27 . GLU . 30222 1 28 . LYS . 30222 1 29 . VAL . 30222 1 30 . PHE . 30222 1 31 . LYS . 30222 1 32 . GLN . 30222 1 33 . TYR . 30222 1 34 . PHE . 30222 1 35 . ASN . 30222 1 36 . ASP . 30222 1 37 . ASN . 30222 1 38 . GLY . 30222 1 39 . LEU . 30222 1 40 . ASP . 30222 1 41 . GLY . 30222 1 42 . GLU . 30222 1 43 . TRP . 30222 1 44 . THR . 30222 1 45 . TYR . 30222 1 46 . ASP . 30222 1 47 . ASP . 30222 1 48 . ALA . 30222 1 49 . THR . 30222 1 50 . LYS . 30222 1 51 . THR . 30222 1 52 . PHE . 30222 1 53 . THR . 30222 1 54 . VAL . 30222 1 55 . THR . 30222 1 56 . GLU . 30222 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 30222 1 . THR 2 2 30222 1 . PHE 3 3 30222 1 . LYS 4 4 30222 1 . ALA 5 5 30222 1 . ILE 6 6 30222 1 . ILE 7 7 30222 1 . ASN 8 8 30222 1 . GLY 9 9 30222 1 . LYS 10 10 30222 1 . THR 11 11 30222 1 . LEU 12 12 30222 1 . LYS 13 13 30222 1 . GLY 14 14 30222 1 . GLU 15 15 30222 1 . THR 16 16 30222 1 . THR 17 17 30222 1 . THR 18 18 30222 1 . GLU 19 19 30222 1 . ALA 20 20 30222 1 . VAL 21 21 30222 1 . ASP 22 22 30222 1 . ALA 23 23 30222 1 . ALA 24 24 30222 1 . THR 25 25 30222 1 . ALA 26 26 30222 1 . GLU 27 27 30222 1 . LYS 28 28 30222 1 . VAL 29 29 30222 1 . PHE 30 30 30222 1 . LYS 31 31 30222 1 . GLN 32 32 30222 1 . TYR 33 33 30222 1 . PHE 34 34 30222 1 . ASN 35 35 30222 1 . ASP 36 36 30222 1 . ASN 37 37 30222 1 . GLY 38 38 30222 1 . LEU 39 39 30222 1 . ASP 40 40 30222 1 . GLY 41 41 30222 1 . GLU 42 42 30222 1 . TRP 43 43 30222 1 . THR 44 44 30222 1 . TYR 45 45 30222 1 . ASP 46 46 30222 1 . ASP 47 47 30222 1 . ALA 48 48 30222 1 . THR 49 49 30222 1 . LYS 50 50 30222 1 . THR 51 51 30222 1 . PHE 52 52 30222 1 . THR 53 53 30222 1 . VAL 54 54 30222 1 . THR 55 55 30222 1 . GLU 56 56 30222 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 30222 _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 . 1325 organism . 'Streptococcus sp. GX7805' 'Streptococcus sp. GX7805' . . Bacteria . Streptococcus 'Streptococcus sp. GX7805' . . . . . . . . . . . spg . 30222 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 30222 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli BL21-Gold(DE3) . . plasmid . . pJ414 . . . 30222 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30222 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-98% 15N] protein (GB1), 10 mM sodium phosphate, 100 uM EDTA, 0.02 % sodium azide, 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 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 30222 1 2 'protein (GB1)' '[U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30222 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30222 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30222 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30222 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 100 uM EDTA, 0.02 % sodium azide, 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 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 30222 2 2 'protein (GB1)' '[U-99% 13C; U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30222 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30222 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30222 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30222 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 200 uM [U-99% 13C; U-98% 15N] protein (GB1), 10 mM sodium phosphate, 100 uM EDTA, 0.02 % sodium azide, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 30222 3 2 'protein (GB1)' '[U-99% 13C; U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30222 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30222 3 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30222 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 30222 _Sample_condition_list.ID 1 _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' 10 . mM 30222 1 pH 7.4 . pH 30222 1 pressure 1 . atm 30222 1 temperature 298 . K 30222 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30222 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30222 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30222 1 'structure calculation' 30222 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30222 _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' . . 30222 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30222 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30222 _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' . . 30222 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30222 3 'peak picking' 30222 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30222 _Software.ID 4 _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' . . 30222 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30222 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30222 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 30222 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 30222 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 30222 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 3 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 7 '3D CCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 9 '3D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30222 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 30222 _Chem_shift_reference.ID 1 _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 . . . . . 30222 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30222 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30222 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 30222 _Assigned_chem_shift_list.ID 1 _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 '3D 1H-15N NOESY' . . . 30222 1 2 '3D 1H-13C NOESY aliphatic' . . . 30222 1 3 '3D 1H-13C NOESY aromatic' . . . 30222 1 4 '3D HNCACB' . . . 30222 1 5 '3D CBCA(CO)NH' . . . 30222 1 6 '3D HNCO' . . . 30222 1 7 '3D CCH-TOCSY' . . . 30222 1 8 '3D HCCH-TOCSY' . . . 30222 1 9 '3D HCCH-COSY' . . . 30222 1 10 '3D 1H-15N TOCSY' . . . 30222 1 11 '2D 1H-13C HSQC' . . . 30222 1 12 '2D 1H-13C HSQC' . . . 30222 1 13 '2D 1H-15N HSQC' . . . 30222 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.4000 0.0000 . 1 . . . . A 1 MET H1 . 30222 1 2 . 1 1 1 1 MET HA H 1 4.6900 0.0000 . 1 . . . . A 1 MET HA . 30222 1 3 . 1 1 1 1 MET HB2 H 1 1.9180 0.0000 . 2 . . . . A 1 MET HB2 . 30222 1 4 . 1 1 1 1 MET HG2 H 1 2.3480 0.0000 . 2 . . . . A 1 MET HG2 . 30222 1 5 . 1 1 1 1 MET C C 13 174.2760 0.0000 . 1 . . . . A 1 MET C . 30222 1 6 . 1 1 1 1 MET CA C 13 54.5960 0.0000 . 1 . . . . A 1 MET CA . 30222 1 7 . 1 1 1 1 MET CB C 13 35.2660 0.0000 . 1 . . . . A 1 MET CB . 30222 1 8 . 1 1 1 1 MET CG C 13 31.7940 0.0000 . 1 . . . . A 1 MET CG . 30222 1 9 . 1 1 1 1 MET N N 15 120.1280 0.0000 . 1 . . . . A 1 MET N . 30222 1 10 . 1 1 2 2 THR H H 1 8.1190 0.0000 . 1 . . . . A 2 THR H . 30222 1 11 . 1 1 2 2 THR HA H 1 4.8000 0.0000 . 1 . . . . A 2 THR HA . 30222 1 12 . 1 1 2 2 THR HB H 1 3.9100 0.0000 . 1 . . . . A 2 THR HB . 30222 1 13 . 1 1 2 2 THR HG21 H 1 1.2120 0.0000 . 1 . . . . A 2 THR HG21 . 30222 1 14 . 1 1 2 2 THR HG22 H 1 1.2120 0.0000 . 1 . . . . A 2 THR HG22 . 30222 1 15 . 1 1 2 2 THR HG23 H 1 1.2120 0.0000 . 1 . . . . A 2 THR HG23 . 30222 1 16 . 1 1 2 2 THR C C 13 174.2750 0.0000 . 1 . . . . A 2 THR C . 30222 1 17 . 1 1 2 2 THR CA C 13 63.4740 0.0000 . 1 . . . . A 2 THR CA . 30222 1 18 . 1 1 2 2 THR CB C 13 69.3030 0.0000 . 1 . . . . A 2 THR CB . 30222 1 19 . 1 1 2 2 THR CG2 C 13 21.8900 0.0000 . 1 . . . . A 2 THR CG2 . 30222 1 20 . 1 1 2 2 THR N N 15 116.9900 0.0000 . 1 . . . . A 2 THR N . 30222 1 21 . 1 1 3 3 PHE H H 1 9.3690 0.0000 . 1 . . . . A 3 PHE H . 30222 1 22 . 1 1 3 3 PHE HA H 1 5.3740 0.0000 . 1 . . . . A 3 PHE HA . 30222 1 23 . 1 1 3 3 PHE HB2 H 1 3.3970 0.0000 . 2 . . . . A 3 PHE HB2 . 30222 1 24 . 1 1 3 3 PHE HB3 H 1 2.9400 0.0000 . 2 . . . . A 3 PHE HB3 . 30222 1 25 . 1 1 3 3 PHE C C 13 174.5430 0.0000 . 1 . . . . A 3 PHE C . 30222 1 26 . 1 1 3 3 PHE CA C 13 57.0620 0.0000 . 1 . . . . A 3 PHE CA . 30222 1 27 . 1 1 3 3 PHE CB C 13 44.1570 0.0000 . 1 . . . . A 3 PHE CB . 30222 1 28 . 1 1 3 3 PHE N N 15 126.1500 0.0000 . 1 . . . . A 3 PHE N . 30222 1 29 . 1 1 4 4 LYS H H 1 8.9310 0.0000 . 1 . . . . A 4 LYS H . 30222 1 30 . 1 1 4 4 LYS HA H 1 5.4100 0.0000 . 1 . . . . A 4 LYS HA . 30222 1 31 . 1 1 4 4 LYS HB2 H 1 2.0100 0.0000 . 2 . . . . A 4 LYS HB2 . 30222 1 32 . 1 1 4 4 LYS HB3 H 1 1.9020 0.0000 . 2 . . . . A 4 LYS HB3 . 30222 1 33 . 1 1 4 4 LYS HG2 H 1 1.5140 0.0000 . 2 . . . . A 4 LYS HG2 . 30222 1 34 . 1 1 4 4 LYS HG3 H 1 1.4110 0.0000 . 2 . . . . A 4 LYS HG3 . 30222 1 35 . 1 1 4 4 LYS HD2 H 1 1.6480 0.0000 . 2 . . . . A 4 LYS HD2 . 30222 1 36 . 1 1 4 4 LYS HE2 H 1 2.7870 0.0000 . 2 . . . . A 4 LYS HE2 . 30222 1 37 . 1 1 4 4 LYS C C 13 173.9960 0.0000 . 1 . . . . A 4 LYS C . 30222 1 38 . 1 1 4 4 LYS CA C 13 54.6970 0.0000 . 1 . . . . A 4 LYS CA . 30222 1 39 . 1 1 4 4 LYS CB C 13 36.4910 0.0000 . 1 . . . . A 4 LYS CB . 30222 1 40 . 1 1 4 4 LYS CG C 13 25.4710 0.0000 . 1 . . . . A 4 LYS CG . 30222 1 41 . 1 1 4 4 LYS CD C 13 29.0160 0.0000 . 1 . . . . A 4 LYS CD . 30222 1 42 . 1 1 4 4 LYS CE C 13 41.8100 0.0000 . 1 . . . . A 4 LYS CE . 30222 1 43 . 1 1 4 4 LYS N N 15 121.7550 0.0000 . 1 . . . . A 4 LYS N . 30222 1 44 . 1 1 5 5 ALA H H 1 8.7710 0.0000 . 1 . . . . A 5 ALA H . 30222 1 45 . 1 1 5 5 ALA HA H 1 5.4250 0.0000 . 1 . . . . A 5 ALA HA . 30222 1 46 . 1 1 5 5 ALA HB1 H 1 0.1450 0.0000 . 1 . . . . A 5 ALA HB1 . 30222 1 47 . 1 1 5 5 ALA HB2 H 1 0.1450 0.0000 . 1 . . . . A 5 ALA HB2 . 30222 1 48 . 1 1 5 5 ALA HB3 H 1 0.1450 0.0000 . 1 . . . . A 5 ALA HB3 . 30222 1 49 . 1 1 5 5 ALA C C 13 175.3560 0.0000 . 1 . . . . A 5 ALA C . 30222 1 50 . 1 1 5 5 ALA CA C 13 50.0370 0.0000 . 1 . . . . A 5 ALA CA . 30222 1 51 . 1 1 5 5 ALA CB C 13 18.6530 0.0000 . 1 . . . . A 5 ALA CB . 30222 1 52 . 1 1 5 5 ALA N N 15 125.6120 0.0000 . 1 . . . . A 5 ALA N . 30222 1 53 . 1 1 6 6 ILE H H 1 9.0460 0.0000 . 1 . . . . A 6 ILE H . 30222 1 54 . 1 1 6 6 ILE HA H 1 4.3540 0.0000 . 1 . . . . A 6 ILE HA . 30222 1 55 . 1 1 6 6 ILE HB H 1 1.9250 0.0000 . 1 . . . . A 6 ILE HB . 30222 1 56 . 1 1 6 6 ILE HG12 H 1 1.4780 0.0000 . 2 . . . . A 6 ILE HG12 . 30222 1 57 . 1 1 6 6 ILE HG13 H 1 1.1380 0.0000 . 2 . . . . A 6 ILE HG13 . 30222 1 58 . 1 1 6 6 ILE HG21 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HG21 . 30222 1 59 . 1 1 6 6 ILE HG22 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HG22 . 30222 1 60 . 1 1 6 6 ILE HG23 H 1 0.8660 0.0000 . 1 . . . . A 6 ILE HG23 . 30222 1 61 . 1 1 6 6 ILE HD11 H 1 0.8160 0.0000 . 1 . . . . A 6 ILE HD11 . 30222 1 62 . 1 1 6 6 ILE HD12 H 1 0.8160 0.0000 . 1 . . . . A 6 ILE HD12 . 30222 1 63 . 1 1 6 6 ILE HD13 H 1 0.8160 0.0000 . 1 . . . . A 6 ILE HD13 . 30222 1 64 . 1 1 6 6 ILE C C 13 174.4450 0.0000 . 1 . . . . A 6 ILE C . 30222 1 65 . 1 1 6 6 ILE CA C 13 60.3270 0.0000 . 1 . . . . A 6 ILE CA . 30222 1 66 . 1 1 6 6 ILE CB C 13 39.3170 0.0000 . 1 . . . . A 6 ILE CB . 30222 1 67 . 1 1 6 6 ILE CG1 C 13 27.6040 0.0000 . 1 . . . . A 6 ILE CG1 . 30222 1 68 . 1 1 6 6 ILE CG2 C 13 17.1510 0.0000 . 1 . . . . A 6 ILE CG2 . 30222 1 69 . 1 1 6 6 ILE CD1 C 13 12.9890 0.0000 . 1 . . . . A 6 ILE CD1 . 30222 1 70 . 1 1 6 6 ILE N N 15 122.9700 0.0000 . 1 . . . . A 6 ILE N . 30222 1 71 . 1 1 7 7 ILE H H 1 8.6210 0.0000 . 1 . . . . A 7 ILE H . 30222 1 72 . 1 1 7 7 ILE HA H 1 4.2120 0.0000 . 1 . . . . A 7 ILE HA . 30222 1 73 . 1 1 7 7 ILE HB H 1 1.4820 0.0000 . 1 . . . . A 7 ILE HB . 30222 1 74 . 1 1 7 7 ILE HG12 H 1 1.2020 0.0000 . 2 . . . . A 7 ILE HG12 . 30222 1 75 . 1 1 7 7 ILE HG13 H 1 0.7410 0.0000 . 2 . . . . A 7 ILE HG13 . 30222 1 76 . 1 1 7 7 ILE HG21 H 1 0.3710 0.0000 . 1 . . . . A 7 ILE HG21 . 30222 1 77 . 1 1 7 7 ILE HG22 H 1 0.3710 0.0000 . 1 . . . . A 7 ILE HG22 . 30222 1 78 . 1 1 7 7 ILE HG23 H 1 0.3710 0.0000 . 1 . . . . A 7 ILE HG23 . 30222 1 79 . 1 1 7 7 ILE HD11 H 1 0.0070 0.0000 . 1 . . . . A 7 ILE HD11 . 30222 1 80 . 1 1 7 7 ILE HD12 H 1 0.0070 0.0000 . 1 . . . . A 7 ILE HD12 . 30222 1 81 . 1 1 7 7 ILE HD13 H 1 0.0070 0.0000 . 1 . . . . A 7 ILE HD13 . 30222 1 82 . 1 1 7 7 ILE C C 13 174.7780 0.0000 . 1 . . . . A 7 ILE C . 30222 1 83 . 1 1 7 7 ILE CA C 13 59.9650 0.0000 . 1 . . . . A 7 ILE CA . 30222 1 84 . 1 1 7 7 ILE CB C 13 38.7410 0.0000 . 1 . . . . A 7 ILE CB . 30222 1 85 . 1 1 7 7 ILE CG1 C 13 27.3880 0.0000 . 1 . . . . A 7 ILE CG1 . 30222 1 86 . 1 1 7 7 ILE CG2 C 13 17.8040 0.0000 . 1 . . . . A 7 ILE CG2 . 30222 1 87 . 1 1 7 7 ILE CD1 C 13 13.6290 0.0000 . 1 . . . . A 7 ILE CD1 . 30222 1 88 . 1 1 7 7 ILE N N 15 126.0660 0.0000 . 1 . . . . A 7 ILE N . 30222 1 89 . 1 1 8 8 ASN H H 1 8.8960 0.0000 . 1 . . . . A 8 ASN H . 30222 1 90 . 1 1 8 8 ASN HA H 1 5.2430 0.0000 . 1 . . . . A 8 ASN HA . 30222 1 91 . 1 1 8 8 ASN HB2 H 1 2.9370 0.0000 . 2 . . . . A 8 ASN HB2 . 30222 1 92 . 1 1 8 8 ASN HB3 H 1 2.5160 0.0000 . 2 . . . . A 8 ASN HB3 . 30222 1 93 . 1 1 8 8 ASN HD21 H 1 7.2280 0.0000 . 2 . . . . A 8 ASN HD21 . 30222 1 94 . 1 1 8 8 ASN HD22 H 1 6.8070 0.0000 . 2 . . . . A 8 ASN HD22 . 30222 1 95 . 1 1 8 8 ASN C C 13 175.4870 0.0000 . 1 . . . . A 8 ASN C . 30222 1 96 . 1 1 8 8 ASN CA C 13 51.0410 0.0000 . 1 . . . . A 8 ASN CA . 30222 1 97 . 1 1 8 8 ASN CB C 13 37.9840 0.0000 . 1 . . . . A 8 ASN CB . 30222 1 98 . 1 1 8 8 ASN N N 15 128.8540 0.0000 . 1 . . . . A 8 ASN N . 30222 1 99 . 1 1 8 8 ASN ND2 N 15 111.3050 0.0000 . 1 . . . . A 8 ASN ND2 . 30222 1 100 . 1 1 9 9 GLY H H 1 7.8940 0.0000 . 1 . . . . A 9 GLY H . 30222 1 101 . 1 1 9 9 GLY HA2 H 1 4.5160 0.0000 . 2 . . . . A 9 GLY HA2 . 30222 1 102 . 1 1 9 9 GLY HA3 H 1 4.1150 0.0000 . 2 . . . . A 9 GLY HA3 . 30222 1 103 . 1 1 9 9 GLY C C 13 173.7300 0.0000 . 1 . . . . A 9 GLY C . 30222 1 104 . 1 1 9 9 GLY CA C 13 44.7800 0.0000 . 1 . . . . A 9 GLY CA . 30222 1 105 . 1 1 9 9 GLY N N 15 110.1820 0.0000 . 1 . . . . A 9 GLY N . 30222 1 106 . 1 1 10 10 LYS H H 1 9.2290 0.0000 . 1 . . . . A 10 LYS H . 30222 1 107 . 1 1 10 10 LYS HA H 1 4.1130 0.0000 . 1 . . . . A 10 LYS HA . 30222 1 108 . 1 1 10 10 LYS HB2 H 1 1.8390 0.0000 . 2 . . . . A 10 LYS HB2 . 30222 1 109 . 1 1 10 10 LYS HG2 H 1 1.4450 0.0000 . 2 . . . . A 10 LYS HG2 . 30222 1 110 . 1 1 10 10 LYS HD2 H 1 1.6300 0.0000 . 2 . . . . A 10 LYS HD2 . 30222 1 111 . 1 1 10 10 LYS HE2 H 1 2.9810 0.0000 . 2 . . . . A 10 LYS HE2 . 30222 1 112 . 1 1 10 10 LYS C C 13 178.8940 0.0000 . 1 . . . . A 10 LYS C . 30222 1 113 . 1 1 10 10 LYS CA C 13 58.9590 0.0000 . 1 . . . . A 10 LYS CA . 30222 1 114 . 1 1 10 10 LYS CB C 13 32.4530 0.0000 . 1 . . . . A 10 LYS CB . 30222 1 115 . 1 1 10 10 LYS CG C 13 25.5880 0.0000 . 1 . . . . A 10 LYS CG . 30222 1 116 . 1 1 10 10 LYS CD C 13 29.0730 0.0000 . 1 . . . . A 10 LYS CD . 30222 1 117 . 1 1 10 10 LYS CE C 13 41.9300 0.0000 . 1 . . . . A 10 LYS CE . 30222 1 118 . 1 1 10 10 LYS N N 15 120.7090 0.0000 . 1 . . . . A 10 LYS N . 30222 1 119 . 1 1 11 11 THR H H 1 8.8250 0.0000 . 1 . . . . A 11 THR H . 30222 1 120 . 1 1 11 11 THR HA H 1 4.3780 0.0000 . 1 . . . . A 11 THR HA . 30222 1 121 . 1 1 11 11 THR HB H 1 4.2230 0.0000 . 1 . . . . A 11 THR HB . 30222 1 122 . 1 1 11 11 THR HG1 H 1 1.1450 0.0000 . 1 . . . . A 11 THR HG1 . 30222 1 123 . 1 1 11 11 THR HG21 H 1 1.1990 0.0000 . 1 . . . . A 11 THR HG21 . 30222 1 124 . 1 1 11 11 THR HG22 H 1 1.1990 0.0000 . 1 . . . . A 11 THR HG22 . 30222 1 125 . 1 1 11 11 THR HG23 H 1 1.1990 0.0000 . 1 . . . . A 11 THR HG23 . 30222 1 126 . 1 1 11 11 THR C C 13 173.8810 0.0000 . 1 . . . . A 11 THR C . 30222 1 127 . 1 1 11 11 THR CA C 13 62.0430 0.0000 . 1 . . . . A 11 THR CA . 30222 1 128 . 1 1 11 11 THR CB C 13 69.7650 0.0000 . 1 . . . . A 11 THR CB . 30222 1 129 . 1 1 11 11 THR CG2 C 13 21.8190 0.0000 . 1 . . . . A 11 THR CG2 . 30222 1 130 . 1 1 11 11 THR N N 15 109.5140 0.0000 . 1 . . . . A 11 THR N . 30222 1 131 . 1 1 12 12 LEU H H 1 7.6050 0.0000 . 1 . . . . A 12 LEU H . 30222 1 132 . 1 1 12 12 LEU HA H 1 4.4640 0.0000 . 1 . . . . A 12 LEU HA . 30222 1 133 . 1 1 12 12 LEU HB2 H 1 1.5680 0.0000 . 2 . . . . A 12 LEU HB2 . 30222 1 134 . 1 1 12 12 LEU HB3 H 1 1.4810 0.0000 . 2 . . . . A 12 LEU HB3 . 30222 1 135 . 1 1 12 12 LEU HG H 1 1.4390 0.0000 . 1 . . . . A 12 LEU HG . 30222 1 136 . 1 1 12 12 LEU HD11 H 1 0.8840 0.0000 . 2 . . . . A 12 LEU HD11 . 30222 1 137 . 1 1 12 12 LEU HD12 H 1 0.8840 0.0000 . 2 . . . . A 12 LEU HD12 . 30222 1 138 . 1 1 12 12 LEU HD13 H 1 0.8840 0.0000 . 2 . . . . A 12 LEU HD13 . 30222 1 139 . 1 1 12 12 LEU C C 13 173.7750 0.0000 . 1 . . . . A 12 LEU C . 30222 1 140 . 1 1 12 12 LEU CA C 13 55.0260 0.0000 . 1 . . . . A 12 LEU CA . 30222 1 141 . 1 1 12 12 LEU CB C 13 43.7990 0.0000 . 1 . . . . A 12 LEU CB . 30222 1 142 . 1 1 12 12 LEU CG C 13 27.0680 0.0000 . 1 . . . . A 12 LEU CG . 30222 1 143 . 1 1 12 12 LEU CD1 C 13 24.5830 0.0000 . 2 . . . . A 12 LEU CD1 . 30222 1 144 . 1 1 12 12 LEU N N 15 125.0570 0.0000 . 1 . . . . A 12 LEU N . 30222 1 145 . 1 1 13 13 LYS H H 1 8.0680 0.0000 . 1 . . . . A 13 LYS H . 30222 1 146 . 1 1 13 13 LYS HA H 1 5.1520 0.0000 . 1 . . . . A 13 LYS HA . 30222 1 147 . 1 1 13 13 LYS HB2 H 1 1.9250 0.0000 . 2 . . . . A 13 LYS HB2 . 30222 1 148 . 1 1 13 13 LYS HB3 H 1 1.7610 0.0000 . 2 . . . . A 13 LYS HB3 . 30222 1 149 . 1 1 13 13 LYS HG2 H 1 1.4580 0.0000 . 2 . . . . A 13 LYS HG2 . 30222 1 150 . 1 1 13 13 LYS HD2 H 1 1.7870 0.0000 . 2 . . . . A 13 LYS HD2 . 30222 1 151 . 1 1 13 13 LYS HD3 H 1 1.6960 0.0000 . 2 . . . . A 13 LYS HD3 . 30222 1 152 . 1 1 13 13 LYS HE2 H 1 3.0140 0.0000 . 2 . . . . A 13 LYS HE2 . 30222 1 153 . 1 1 13 13 LYS HE3 H 1 2.9350 0.0000 . 2 . . . . A 13 LYS HE3 . 30222 1 154 . 1 1 13 13 LYS C C 13 176.3290 0.0000 . 1 . . . . A 13 LYS C . 30222 1 155 . 1 1 13 13 LYS CA C 13 53.8630 0.0000 . 1 . . . . A 13 LYS CA . 30222 1 156 . 1 1 13 13 LYS CB C 13 35.2940 0.0000 . 1 . . . . A 13 LYS CB . 30222 1 157 . 1 1 13 13 LYS CG C 13 25.1800 0.0000 . 1 . . . . A 13 LYS CG . 30222 1 158 . 1 1 13 13 LYS CD C 13 29.0890 0.0000 . 1 . . . . A 13 LYS CD . 30222 1 159 . 1 1 13 13 LYS CE C 13 42.3780 0.0000 . 1 . . . . A 13 LYS CE . 30222 1 160 . 1 1 13 13 LYS N N 15 122.2820 0.0000 . 1 . . . . A 13 LYS N . 30222 1 161 . 1 1 14 14 GLY H H 1 8.3470 0.0000 . 1 . . . . A 14 GLY H . 30222 1 162 . 1 1 14 14 GLY HA2 H 1 4.1980 0.0000 . 2 . . . . A 14 GLY HA2 . 30222 1 163 . 1 1 14 14 GLY HA3 H 1 3.7750 0.0000 . 2 . . . . A 14 GLY HA3 . 30222 1 164 . 1 1 14 14 GLY C C 13 171.6010 0.0000 . 1 . . . . A 14 GLY C . 30222 1 165 . 1 1 14 14 GLY CA C 13 45.0890 0.0000 . 1 . . . . A 14 GLY CA . 30222 1 166 . 1 1 14 14 GLY N N 15 109.5810 0.0000 . 1 . . . . A 14 GLY N . 30222 1 167 . 1 1 15 15 GLU H H 1 8.4430 0.0000 . 1 . . . . A 15 GLU H . 30222 1 168 . 1 1 15 15 GLU HA H 1 5.5430 0.0000 . 1 . . . . A 15 GLU HA . 30222 1 169 . 1 1 15 15 GLU HB2 H 1 2.0880 0.0000 . 2 . . . . A 15 GLU HB2 . 30222 1 170 . 1 1 15 15 GLU HG2 H 1 2.1800 0.0000 . 2 . . . . A 15 GLU HG2 . 30222 1 171 . 1 1 15 15 GLU C C 13 174.8010 0.0000 . 1 . . . . A 15 GLU C . 30222 1 172 . 1 1 15 15 GLU CA C 13 54.9390 0.0000 . 1 . . . . A 15 GLU CA . 30222 1 173 . 1 1 15 15 GLU CB C 13 33.6340 0.0000 . 1 . . . . A 15 GLU CB . 30222 1 174 . 1 1 15 15 GLU CG C 13 36.1540 0.0000 . 1 . . . . A 15 GLU CG . 30222 1 175 . 1 1 15 15 GLU N N 15 119.0870 0.0000 . 1 . . . . A 15 GLU N . 30222 1 176 . 1 1 16 16 THR H H 1 8.8390 0.0000 . 1 . . . . A 16 THR H . 30222 1 177 . 1 1 16 16 THR HA H 1 4.8150 0.0000 . 1 . . . . A 16 THR HA . 30222 1 178 . 1 1 16 16 THR HB H 1 4.2250 0.0000 . 1 . . . . A 16 THR HB . 30222 1 179 . 1 1 16 16 THR HG21 H 1 1.2110 0.0000 . 1 . . . . A 16 THR HG21 . 30222 1 180 . 1 1 16 16 THR HG22 H 1 1.2110 0.0000 . 1 . . . . A 16 THR HG22 . 30222 1 181 . 1 1 16 16 THR HG23 H 1 1.2110 0.0000 . 1 . . . . A 16 THR HG23 . 30222 1 182 . 1 1 16 16 THR C C 13 172.0150 0.0000 . 1 . . . . A 16 THR C . 30222 1 183 . 1 1 16 16 THR CA C 13 60.8810 0.0000 . 1 . . . . A 16 THR CA . 30222 1 184 . 1 1 16 16 THR CB C 13 69.7860 0.0000 . 1 . . . . A 16 THR CB . 30222 1 185 . 1 1 16 16 THR CG2 C 13 21.6920 0.0000 . 1 . . . . A 16 THR CG2 . 30222 1 186 . 1 1 16 16 THR N N 15 116.7310 0.0000 . 1 . . . . A 16 THR N . 30222 1 187 . 1 1 17 17 THR H H 1 7.9950 0.0000 . 1 . . . . A 17 THR H . 30222 1 188 . 1 1 17 17 THR HA H 1 5.9320 0.0000 . 1 . . . . A 17 THR HA . 30222 1 189 . 1 1 17 17 THR HB H 1 4.3430 0.0000 . 1 . . . . A 17 THR HB . 30222 1 190 . 1 1 17 17 THR HG21 H 1 1.2350 0.0000 . 1 . . . . A 17 THR HG21 . 30222 1 191 . 1 1 17 17 THR HG22 H 1 1.2350 0.0000 . 1 . . . . A 17 THR HG22 . 30222 1 192 . 1 1 17 17 THR HG23 H 1 1.2350 0.0000 . 1 . . . . A 17 THR HG23 . 30222 1 193 . 1 1 17 17 THR C C 13 174.0300 0.0000 . 1 . . . . A 17 THR C . 30222 1 194 . 1 1 17 17 THR CA C 13 59.9460 0.0000 . 1 . . . . A 17 THR CA . 30222 1 195 . 1 1 17 17 THR CB C 13 73.0640 0.0000 . 1 . . . . A 17 THR CB . 30222 1 196 . 1 1 17 17 THR CG2 C 13 21.3840 0.0000 . 1 . . . . A 17 THR CG2 . 30222 1 197 . 1 1 17 17 THR N N 15 113.3300 0.0000 . 1 . . . . A 17 THR N . 30222 1 198 . 1 1 18 18 THR H H 1 9.0240 0.0000 . 1 . . . . A 18 THR H . 30222 1 199 . 1 1 18 18 THR HA H 1 4.6430 0.0000 . 1 . . . . A 18 THR HA . 30222 1 200 . 1 1 18 18 THR HB H 1 3.8040 0.0000 . 1 . . . . A 18 THR HB . 30222 1 201 . 1 1 18 18 THR HG21 H 1 0.4620 0.0000 . 1 . . . . A 18 THR HG21 . 30222 1 202 . 1 1 18 18 THR HG22 H 1 0.4620 0.0000 . 1 . . . . A 18 THR HG22 . 30222 1 203 . 1 1 18 18 THR HG23 H 1 0.4620 0.0000 . 1 . . . . A 18 THR HG23 . 30222 1 204 . 1 1 18 18 THR C C 13 171.0730 0.0000 . 1 . . . . A 18 THR C . 30222 1 205 . 1 1 18 18 THR CA C 13 62.1970 0.0000 . 1 . . . . A 18 THR CA . 30222 1 206 . 1 1 18 18 THR CB C 13 69.8420 0.0000 . 1 . . . . A 18 THR CB . 30222 1 207 . 1 1 18 18 THR CG2 C 13 18.3860 0.0000 . 1 . . . . A 18 THR CG2 . 30222 1 208 . 1 1 18 18 THR N N 15 115.4430 0.0000 . 1 . . . . A 18 THR N . 30222 1 209 . 1 1 19 19 GLU H H 1 7.9500 0.0000 . 1 . . . . A 19 GLU H . 30222 1 210 . 1 1 19 19 GLU HA H 1 5.5030 0.0000 . 1 . . . . A 19 GLU HA . 30222 1 211 . 1 1 19 19 GLU HB2 H 1 1.8720 0.0000 . 2 . . . . A 19 GLU HB2 . 30222 1 212 . 1 1 19 19 GLU HG2 H 1 2.1070 0.0000 . 2 . . . . A 19 GLU HG2 . 30222 1 213 . 1 1 19 19 GLU C C 13 176.2460 0.0000 . 1 . . . . A 19 GLU C . 30222 1 214 . 1 1 19 19 GLU CA C 13 54.7340 0.0000 . 1 . . . . A 19 GLU CA . 30222 1 215 . 1 1 19 19 GLU CB C 13 31.1750 0.0000 . 1 . . . . A 19 GLU CB . 30222 1 216 . 1 1 19 19 GLU CG C 13 36.5210 0.0000 . 1 . . . . A 19 GLU CG . 30222 1 217 . 1 1 19 19 GLU N N 15 124.5530 0.0000 . 1 . . . . A 19 GLU N . 30222 1 218 . 1 1 20 20 ALA H H 1 9.3420 0.0000 . 1 . . . . A 20 ALA H . 30222 1 219 . 1 1 20 20 ALA HA H 1 4.9090 0.0000 . 1 . . . . A 20 ALA HA . 30222 1 220 . 1 1 20 20 ALA HB1 H 1 1.3130 0.0000 . 1 . . . . A 20 ALA HB1 . 30222 1 221 . 1 1 20 20 ALA HB2 H 1 1.3130 0.0000 . 1 . . . . A 20 ALA HB2 . 30222 1 222 . 1 1 20 20 ALA HB3 H 1 1.3130 0.0000 . 1 . . . . A 20 ALA HB3 . 30222 1 223 . 1 1 20 20 ALA C C 13 177.3280 0.0000 . 1 . . . . A 20 ALA C . 30222 1 224 . 1 1 20 20 ALA CA C 13 50.9390 0.0000 . 1 . . . . A 20 ALA CA . 30222 1 225 . 1 1 20 20 ALA CB C 13 23.3790 0.0000 . 1 . . . . A 20 ALA CB . 30222 1 226 . 1 1 20 20 ALA N N 15 125.2760 0.0000 . 1 . . . . A 20 ALA N . 30222 1 227 . 1 1 21 21 VAL H H 1 8.4590 0.0000 . 1 . . . . A 21 VAL H . 30222 1 228 . 1 1 21 21 VAL HA H 1 4.1600 0.0000 . 1 . . . . A 21 VAL HA . 30222 1 229 . 1 1 21 21 VAL HB H 1 2.1680 0.0000 . 1 . . . . A 21 VAL HB . 30222 1 230 . 1 1 21 21 VAL HG11 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG11 . 30222 1 231 . 1 1 21 21 VAL HG12 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG12 . 30222 1 232 . 1 1 21 21 VAL HG13 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG13 . 30222 1 233 . 1 1 21 21 VAL HG21 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG21 . 30222 1 234 . 1 1 21 21 VAL HG22 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG22 . 30222 1 235 . 1 1 21 21 VAL HG23 H 1 0.9670 0.0000 . 2 . . . . A 21 VAL HG23 . 30222 1 236 . 1 1 21 21 VAL C C 13 174.7780 0.0000 . 1 . . . . A 21 VAL C . 30222 1 237 . 1 1 21 21 VAL CA C 13 63.7100 0.0000 . 1 . . . . A 21 VAL CA . 30222 1 238 . 1 1 21 21 VAL CB C 13 32.0810 0.0000 . 1 . . . . A 21 VAL CB . 30222 1 239 . 1 1 21 21 VAL CG1 C 13 20.0880 0.0000 . 2 . . . . A 21 VAL CG1 . 30222 1 240 . 1 1 21 21 VAL CG2 C 13 20.9280 0.0000 . 2 . . . . A 21 VAL CG2 . 30222 1 241 . 1 1 21 21 VAL N N 15 114.2730 0.0000 . 1 . . . . A 21 VAL N . 30222 1 242 . 1 1 22 22 ASP H H 1 7.2510 0.0000 . 1 . . . . A 22 ASP H . 30222 1 243 . 1 1 22 22 ASP HA H 1 4.6720 0.0000 . 1 . . . . A 22 ASP HA . 30222 1 244 . 1 1 22 22 ASP HB2 H 1 3.0490 0.0000 . 2 . . . . A 22 ASP HB2 . 30222 1 245 . 1 1 22 22 ASP C C 13 174.2330 0.0000 . 1 . . . . A 22 ASP C . 30222 1 246 . 1 1 22 22 ASP CA C 13 52.5450 0.0000 . 1 . . . . A 22 ASP CA . 30222 1 247 . 1 1 22 22 ASP CB C 13 42.3370 0.0000 . 1 . . . . A 22 ASP CB . 30222 1 248 . 1 1 22 22 ASP N N 15 113.5010 0.0000 . 1 . . . . A 22 ASP N . 30222 1 249 . 1 1 23 23 ALA H H 1 8.6490 0.0000 . 1 . . . . A 23 ALA H . 30222 1 250 . 1 1 23 23 ALA HA H 1 3.1520 0.0000 . 1 . . . . A 23 ALA HA . 30222 1 251 . 1 1 23 23 ALA HB1 H 1 1.1410 0.0000 . 1 . . . . A 23 ALA HB1 . 30222 1 252 . 1 1 23 23 ALA HB2 H 1 1.1410 0.0000 . 1 . . . . A 23 ALA HB2 . 30222 1 253 . 1 1 23 23 ALA HB3 H 1 1.1410 0.0000 . 1 . . . . A 23 ALA HB3 . 30222 1 254 . 1 1 23 23 ALA C C 13 179.0580 0.0000 . 1 . . . . A 23 ALA C . 30222 1 255 . 1 1 23 23 ALA CA C 13 54.7700 0.0000 . 1 . . . . A 23 ALA CA . 30222 1 256 . 1 1 23 23 ALA CB C 13 17.6090 0.0000 . 1 . . . . A 23 ALA CB . 30222 1 257 . 1 1 23 23 ALA N N 15 121.9770 0.0000 . 1 . . . . A 23 ALA N . 30222 1 258 . 1 1 24 24 ALA H H 1 8.1130 0.0000 . 1 . . . . A 24 ALA H . 30222 1 259 . 1 1 24 24 ALA HA H 1 3.9960 0.0000 . 1 . . . . A 24 ALA HA . 30222 1 260 . 1 1 24 24 ALA HB1 H 1 1.3010 0.0000 . 1 . . . . A 24 ALA HB1 . 30222 1 261 . 1 1 24 24 ALA HB2 H 1 1.3010 0.0000 . 1 . . . . A 24 ALA HB2 . 30222 1 262 . 1 1 24 24 ALA HB3 H 1 1.3010 0.0000 . 1 . . . . A 24 ALA HB3 . 30222 1 263 . 1 1 24 24 ALA C C 13 180.9200 0.0000 . 1 . . . . A 24 ALA C . 30222 1 264 . 1 1 24 24 ALA CA C 13 54.8080 0.0000 . 1 . . . . A 24 ALA CA . 30222 1 265 . 1 1 24 24 ALA CB C 13 17.9300 0.0000 . 1 . . . . A 24 ALA CB . 30222 1 266 . 1 1 24 24 ALA N N 15 120.7730 0.0000 . 1 . . . . A 24 ALA N . 30222 1 267 . 1 1 25 25 THR H H 1 8.2900 0.0000 . 1 . . . . A 25 THR H . 30222 1 268 . 1 1 25 25 THR HA H 1 3.7170 0.0000 . 1 . . . . A 25 THR HA . 30222 1 269 . 1 1 25 25 THR HB H 1 4.0290 0.0000 . 1 . . . . A 25 THR HB . 30222 1 270 . 1 1 25 25 THR HG21 H 1 1.2290 0.0000 . 1 . . . . A 25 THR HG21 . 30222 1 271 . 1 1 25 25 THR HG22 H 1 1.2290 0.0000 . 1 . . . . A 25 THR HG22 . 30222 1 272 . 1 1 25 25 THR HG23 H 1 1.2290 0.0000 . 1 . . . . A 25 THR HG23 . 30222 1 273 . 1 1 25 25 THR C C 13 175.9890 0.0000 . 1 . . . . A 25 THR C . 30222 1 274 . 1 1 25 25 THR CA C 13 66.7570 0.0000 . 1 . . . . A 25 THR CA . 30222 1 275 . 1 1 25 25 THR CB C 13 67.8610 0.0000 . 1 . . . . A 25 THR CB . 30222 1 276 . 1 1 25 25 THR CG2 C 13 21.1300 0.0000 . 1 . . . . A 25 THR CG2 . 30222 1 277 . 1 1 25 25 THR N N 15 116.2370 0.0000 . 1 . . . . A 25 THR N . 30222 1 278 . 1 1 26 26 ALA H H 1 7.3520 0.0000 . 1 . . . . A 26 ALA H . 30222 1 279 . 1 1 26 26 ALA HA H 1 3.1130 0.0000 . 1 . . . . A 26 ALA HA . 30222 1 280 . 1 1 26 26 ALA HB1 H 1 0.5590 0.0000 . 1 . . . . A 26 ALA HB1 . 30222 1 281 . 1 1 26 26 ALA HB2 H 1 0.5590 0.0000 . 1 . . . . A 26 ALA HB2 . 30222 1 282 . 1 1 26 26 ALA HB3 H 1 0.5590 0.0000 . 1 . . . . A 26 ALA HB3 . 30222 1 283 . 1 1 26 26 ALA C C 13 177.1100 0.0000 . 1 . . . . A 26 ALA C . 30222 1 284 . 1 1 26 26 ALA CA C 13 54.9000 0.0000 . 1 . . . . A 26 ALA CA . 30222 1 285 . 1 1 26 26 ALA CB C 13 17.5210 0.0000 . 1 . . . . A 26 ALA CB . 30222 1 286 . 1 1 26 26 ALA N N 15 123.6890 0.0000 . 1 . . . . A 26 ALA N . 30222 1 287 . 1 1 27 27 GLU H H 1 8.3630 0.0000 . 1 . . . . A 27 GLU H . 30222 1 288 . 1 1 27 27 GLU HA H 1 2.8010 0.0000 . 1 . . . . A 27 GLU HA . 30222 1 289 . 1 1 27 27 GLU HB2 H 1 2.0190 0.0000 . 2 . . . . A 27 GLU HB2 . 30222 1 290 . 1 1 27 27 GLU HB3 H 1 1.8410 0.0000 . 2 . . . . A 27 GLU HB3 . 30222 1 291 . 1 1 27 27 GLU HG2 H 1 1.6160 0.0000 . 2 . . . . A 27 GLU HG2 . 30222 1 292 . 1 1 27 27 GLU C C 13 177.2720 0.0000 . 1 . . . . A 27 GLU C . 30222 1 293 . 1 1 27 27 GLU CA C 13 59.6920 0.0000 . 1 . . . . A 27 GLU CA . 30222 1 294 . 1 1 27 27 GLU CB C 13 29.4600 0.0000 . 1 . . . . A 27 GLU CB . 30222 1 295 . 1 1 27 27 GLU CG C 13 35.8080 0.0000 . 1 . . . . A 27 GLU CG . 30222 1 296 . 1 1 27 27 GLU N N 15 116.6230 0.0000 . 1 . . . . A 27 GLU N . 30222 1 297 . 1 1 28 28 LYS H H 1 6.9070 0.0000 . 1 . . . . A 28 LYS H . 30222 1 298 . 1 1 28 28 LYS HA H 1 3.7270 0.0000 . 1 . . . . A 28 LYS HA . 30222 1 299 . 1 1 28 28 LYS HB2 H 1 1.8390 0.0000 . 2 . . . . A 28 LYS HB2 . 30222 1 300 . 1 1 28 28 LYS HG2 H 1 1.5410 0.0000 . 2 . . . . A 28 LYS HG2 . 30222 1 301 . 1 1 28 28 LYS HG3 H 1 1.3340 0.0000 . 2 . . . . A 28 LYS HG3 . 30222 1 302 . 1 1 28 28 LYS HD2 H 1 1.6220 0.0000 . 2 . . . . A 28 LYS HD2 . 30222 1 303 . 1 1 28 28 LYS HE2 H 1 2.8940 0.0000 . 2 . . . . A 28 LYS HE2 . 30222 1 304 . 1 1 28 28 LYS C C 13 179.7200 0.0000 . 1 . . . . A 28 LYS C . 30222 1 305 . 1 1 28 28 LYS CA C 13 59.4170 0.0000 . 1 . . . . A 28 LYS CA . 30222 1 306 . 1 1 28 28 LYS CB C 13 32.2530 0.0000 . 1 . . . . A 28 LYS CB . 30222 1 307 . 1 1 28 28 LYS CG C 13 25.1270 0.0000 . 1 . . . . A 28 LYS CG . 30222 1 308 . 1 1 28 28 LYS CD C 13 29.1700 0.0000 . 1 . . . . A 28 LYS CD . 30222 1 309 . 1 1 28 28 LYS CE C 13 41.8430 0.0000 . 1 . . . . A 28 LYS CE . 30222 1 310 . 1 1 28 28 LYS N N 15 116.4760 0.0000 . 1 . . . . A 28 LYS N . 30222 1 311 . 1 1 29 29 VAL H H 1 7.4440 0.0000 . 1 . . . . A 29 VAL H . 30222 1 312 . 1 1 29 29 VAL HA H 1 3.5630 0.0000 . 1 . . . . A 29 VAL HA . 30222 1 313 . 1 1 29 29 VAL HB H 1 1.7270 0.0000 . 1 . . . . A 29 VAL HB . 30222 1 314 . 1 1 29 29 VAL HG11 H 1 0.8730 0.0000 . 2 . . . . A 29 VAL HG11 . 30222 1 315 . 1 1 29 29 VAL HG12 H 1 0.8730 0.0000 . 2 . . . . A 29 VAL HG12 . 30222 1 316 . 1 1 29 29 VAL HG13 H 1 0.8730 0.0000 . 2 . . . . A 29 VAL HG13 . 30222 1 317 . 1 1 29 29 VAL HG21 H 1 0.7140 0.0000 . 2 . . . . A 29 VAL HG21 . 30222 1 318 . 1 1 29 29 VAL HG22 H 1 0.7140 0.0000 . 2 . . . . A 29 VAL HG22 . 30222 1 319 . 1 1 29 29 VAL HG23 H 1 0.7140 0.0000 . 2 . . . . A 29 VAL HG23 . 30222 1 320 . 1 1 29 29 VAL C C 13 179.7860 0.0000 . 1 . . . . A 29 VAL C . 30222 1 321 . 1 1 29 29 VAL CA C 13 66.2070 0.0000 . 1 . . . . A 29 VAL CA . 30222 1 322 . 1 1 29 29 VAL CB C 13 31.5470 0.0000 . 1 . . . . A 29 VAL CB . 30222 1 323 . 1 1 29 29 VAL CG1 C 13 21.8060 0.0000 . 2 . . . . A 29 VAL CG1 . 30222 1 324 . 1 1 29 29 VAL CG2 C 13 20.4710 0.0000 . 2 . . . . A 29 VAL CG2 . 30222 1 325 . 1 1 29 29 VAL N N 15 120.9040 0.0000 . 1 . . . . A 29 VAL N . 30222 1 326 . 1 1 30 30 PHE H H 1 8.4530 0.0000 . 1 . . . . A 30 PHE H . 30222 1 327 . 1 1 30 30 PHE HA H 1 4.5870 0.0000 . 1 . . . . A 30 PHE HA . 30222 1 328 . 1 1 30 30 PHE HB2 H 1 2.6640 0.0000 . 2 . . . . A 30 PHE HB2 . 30222 1 329 . 1 1 30 30 PHE HD1 H 1 6.5770 0.0000 . 3 . . . . A 30 PHE HD1 . 30222 1 330 . 1 1 30 30 PHE HE1 H 1 7.0650 0.0000 . 3 . . . . A 30 PHE HE1 . 30222 1 331 . 1 1 30 30 PHE C C 13 177.8760 0.0000 . 1 . . . . A 30 PHE C . 30222 1 332 . 1 1 30 30 PHE CA C 13 58.1550 0.0000 . 1 . . . . A 30 PHE CA . 30222 1 333 . 1 1 30 30 PHE CB C 13 37.9360 0.0000 . 1 . . . . A 30 PHE CB . 30222 1 334 . 1 1 30 30 PHE CD1 C 13 130.6870 0.0000 . 3 . . . . A 30 PHE CD1 . 30222 1 335 . 1 1 30 30 PHE CE1 C 13 130.4150 0.0000 . 3 . . . . A 30 PHE CE1 . 30222 1 336 . 1 1 30 30 PHE N N 15 119.8810 0.0000 . 1 . . . . A 30 PHE N . 30222 1 337 . 1 1 31 31 LYS H H 1 9.0230 0.0000 . 1 . . . . A 31 LYS H . 30222 1 338 . 1 1 31 31 LYS HA H 1 4.0340 0.0000 . 1 . . . . A 31 LYS HA . 30222 1 339 . 1 1 31 31 LYS HB2 H 1 1.7050 0.0000 . 2 . . . . A 31 LYS HB2 . 30222 1 340 . 1 1 31 31 LYS HB3 H 1 1.6180 0.0000 . 2 . . . . A 31 LYS HB3 . 30222 1 341 . 1 1 31 31 LYS HG2 H 1 0.9470 0.0000 . 2 . . . . A 31 LYS HG2 . 30222 1 342 . 1 1 31 31 LYS HG3 H 1 0.7560 0.0000 . 2 . . . . A 31 LYS HG3 . 30222 1 343 . 1 1 31 31 LYS HD2 H 1 1.2270 0.0000 . 2 . . . . A 31 LYS HD2 . 30222 1 344 . 1 1 31 31 LYS HD3 H 1 1.1670 0.0000 . 2 . . . . A 31 LYS HD3 . 30222 1 345 . 1 1 31 31 LYS HE2 H 1 2.0550 0.0000 . 2 . . . . A 31 LYS HE2 . 30222 1 346 . 1 1 31 31 LYS HE3 H 1 1.9510 0.0000 . 2 . . . . A 31 LYS HE3 . 30222 1 347 . 1 1 31 31 LYS C C 13 179.1790 0.0000 . 1 . . . . A 31 LYS C . 30222 1 348 . 1 1 31 31 LYS CA C 13 60.2130 0.0000 . 1 . . . . A 31 LYS CA . 30222 1 349 . 1 1 31 31 LYS CB C 13 31.9690 0.0000 . 1 . . . . A 31 LYS CB . 30222 1 350 . 1 1 31 31 LYS CG C 13 26.2080 0.0000 . 1 . . . . A 31 LYS CG . 30222 1 351 . 1 1 31 31 LYS CD C 13 29.1680 0.0000 . 1 . . . . A 31 LYS CD . 30222 1 352 . 1 1 31 31 LYS CE C 13 41.2120 0.0000 . 1 . . . . A 31 LYS CE . 30222 1 353 . 1 1 31 31 LYS N N 15 121.0170 0.0000 . 1 . . . . A 31 LYS N . 30222 1 354 . 1 1 32 32 GLN H H 1 7.5120 0.0000 . 1 . . . . A 32 GLN H . 30222 1 355 . 1 1 32 32 GLN HA H 1 4.0420 0.0000 . 1 . . . . A 32 GLN HA . 30222 1 356 . 1 1 32 32 GLN HB2 H 1 2.2020 0.0000 . 2 . . . . A 32 GLN HB2 . 30222 1 357 . 1 1 32 32 GLN HG2 H 1 2.4090 0.0000 . 2 . . . . A 32 GLN HG2 . 30222 1 358 . 1 1 32 32 GLN HE21 H 1 7.8710 0.0000 . 2 . . . . A 32 GLN HE21 . 30222 1 359 . 1 1 32 32 GLN HE22 H 1 6.8540 0.0000 . 2 . . . . A 32 GLN HE22 . 30222 1 360 . 1 1 32 32 GLN C C 13 177.1700 0.0000 . 1 . . . . A 32 GLN C . 30222 1 361 . 1 1 32 32 GLN CA C 13 58.6560 0.0000 . 1 . . . . A 32 GLN CA . 30222 1 362 . 1 1 32 32 GLN CB C 13 28.2120 0.0000 . 1 . . . . A 32 GLN CB . 30222 1 363 . 1 1 32 32 GLN CG C 13 33.5630 0.0000 . 1 . . . . A 32 GLN CG . 30222 1 364 . 1 1 32 32 GLN N N 15 118.6180 0.0000 . 1 . . . . A 32 GLN N . 30222 1 365 . 1 1 32 32 GLN NE2 N 15 114.8380 0.0000 . 1 . . . . A 32 GLN NE2 . 30222 1 366 . 1 1 33 33 TYR H H 1 7.9290 0.0000 . 1 . . . . A 33 TYR H . 30222 1 367 . 1 1 33 33 TYR HA H 1 4.3000 0.0000 . 1 . . . . A 33 TYR HA . 30222 1 368 . 1 1 33 33 TYR HB2 H 1 3.2370 0.0000 . 2 . . . . A 33 TYR HB2 . 30222 1 369 . 1 1 33 33 TYR HD1 H 1 6.7200 0.0000 . 3 . . . . A 33 TYR HD1 . 30222 1 370 . 1 1 33 33 TYR HE1 H 1 6.6110 0.0000 . 3 . . . . A 33 TYR HE1 . 30222 1 371 . 1 1 33 33 TYR C C 13 178.7450 0.0000 . 1 . . . . A 33 TYR C . 30222 1 372 . 1 1 33 33 TYR CA C 13 61.5070 0.0000 . 1 . . . . A 33 TYR CA . 30222 1 373 . 1 1 33 33 TYR CB C 13 38.1400 0.0000 . 1 . . . . A 33 TYR CB . 30222 1 374 . 1 1 33 33 TYR CD1 C 13 132.9160 0.0000 . 3 . . . . A 33 TYR CD1 . 30222 1 375 . 1 1 33 33 TYR CE1 C 13 118.0710 0.0000 . 3 . . . . A 33 TYR CE1 . 30222 1 376 . 1 1 33 33 TYR N N 15 120.5960 0.0000 . 1 . . . . A 33 TYR N . 30222 1 377 . 1 1 34 34 PHE H H 1 9.0830 0.0000 . 1 . . . . A 34 PHE H . 30222 1 378 . 1 1 34 34 PHE HB2 H 1 3.5330 0.0000 . 2 . . . . A 34 PHE HB2 . 30222 1 379 . 1 1 34 34 PHE HD1 H 1 7.2440 0.0000 . 3 . . . . A 34 PHE HD1 . 30222 1 380 . 1 1 34 34 PHE HE1 H 1 7.0640 0.0000 . 3 . . . . A 34 PHE HE1 . 30222 1 381 . 1 1 34 34 PHE C C 13 178.3370 0.0000 . 1 . . . . A 34 PHE C . 30222 1 382 . 1 1 34 34 PHE CA C 13 61.5890 0.0000 . 1 . . . . A 34 PHE CA . 30222 1 383 . 1 1 34 34 PHE CB C 13 37.4020 0.0000 . 1 . . . . A 34 PHE CB . 30222 1 384 . 1 1 34 34 PHE CD1 C 13 130.4130 0.0000 . 3 . . . . A 34 PHE CD1 . 30222 1 385 . 1 1 34 34 PHE CE1 C 13 131.3480 0.0000 . 3 . . . . A 34 PHE CE1 . 30222 1 386 . 1 1 34 34 PHE N N 15 119.7300 0.0000 . 1 . . . . A 34 PHE N . 30222 1 387 . 1 1 35 35 ASN H H 1 8.5510 0.0000 . 1 . . . . A 35 ASN H . 30222 1 388 . 1 1 35 35 ASN HA H 1 4.5550 0.0000 . 1 . . . . A 35 ASN HA . 30222 1 389 . 1 1 35 35 ASN HB2 H 1 2.9210 0.0000 . 2 . . . . A 35 ASN HB2 . 30222 1 390 . 1 1 35 35 ASN HD21 H 1 7.6810 0.0000 . 2 . . . . A 35 ASN HD21 . 30222 1 391 . 1 1 35 35 ASN HD22 H 1 6.9690 0.0000 . 2 . . . . A 35 ASN HD22 . 30222 1 392 . 1 1 35 35 ASN C C 13 178.9440 0.0000 . 1 . . . . A 35 ASN C . 30222 1 393 . 1 1 35 35 ASN CA C 13 56.7480 0.0000 . 1 . . . . A 35 ASN CA . 30222 1 394 . 1 1 35 35 ASN CB C 13 38.8060 0.0000 . 1 . . . . A 35 ASN CB . 30222 1 395 . 1 1 35 35 ASN N N 15 119.7090 0.0000 . 1 . . . . A 35 ASN N . 30222 1 396 . 1 1 35 35 ASN ND2 N 15 111.9720 0.0000 . 1 . . . . A 35 ASN ND2 . 30222 1 397 . 1 1 36 36 ASP H H 1 8.7290 0.0000 . 1 . . . . A 36 ASP H . 30222 1 398 . 1 1 36 36 ASP HA H 1 4.4390 0.0000 . 1 . . . . A 36 ASP HA . 30222 1 399 . 1 1 36 36 ASP HB2 H 1 2.7730 0.0000 . 2 . . . . A 36 ASP HB2 . 30222 1 400 . 1 1 36 36 ASP C C 13 177.0930 0.0000 . 1 . . . . A 36 ASP C . 30222 1 401 . 1 1 36 36 ASP CA C 13 56.6940 0.0000 . 1 . . . . A 36 ASP CA . 30222 1 402 . 1 1 36 36 ASP CB C 13 40.1650 0.0000 . 1 . . . . A 36 ASP CB . 30222 1 403 . 1 1 36 36 ASP N N 15 120.9510 0.0000 . 1 . . . . A 36 ASP N . 30222 1 404 . 1 1 37 37 ASN H H 1 7.4230 0.0000 . 1 . . . . A 37 ASN H . 30222 1 405 . 1 1 37 37 ASN HA H 1 4.6900 0.0000 . 1 . . . . A 37 ASN HA . 30222 1 406 . 1 1 37 37 ASN HB2 H 1 3.4540 0.0000 . 2 . . . . A 37 ASN HB2 . 30222 1 407 . 1 1 37 37 ASN HD21 H 1 6.7370 0.0000 . 2 . . . . A 37 ASN HD21 . 30222 1 408 . 1 1 37 37 ASN HD22 H 1 6.4810 0.0000 . 2 . . . . A 37 ASN HD22 . 30222 1 409 . 1 1 37 37 ASN C C 13 174.3330 0.0000 . 1 . . . . A 37 ASN C . 30222 1 410 . 1 1 37 37 ASN CA C 13 53.7880 0.0000 . 1 . . . . A 37 ASN CA . 30222 1 411 . 1 1 37 37 ASN CB C 13 39.9940 0.0000 . 1 . . . . A 37 ASN CB . 30222 1 412 . 1 1 37 37 ASN N N 15 115.5710 0.0000 . 1 . . . . A 37 ASN N . 30222 1 413 . 1 1 37 37 ASN ND2 N 15 114.3220 0.0000 . 1 . . . . A 37 ASN ND2 . 30222 1 414 . 1 1 38 38 GLY H H 1 7.8380 0.0000 . 1 . . . . A 38 GLY H . 30222 1 415 . 1 1 38 38 GLY HA2 H 1 3.9330 0.0000 . 2 . . . . A 38 GLY HA2 . 30222 1 416 . 1 1 38 38 GLY C C 13 173.9750 0.0000 . 1 . . . . A 38 GLY C . 30222 1 417 . 1 1 38 38 GLY CA C 13 46.7650 0.0000 . 1 . . . . A 38 GLY CA . 30222 1 418 . 1 1 38 38 GLY N N 15 108.5490 0.0000 . 1 . . . . A 38 GLY N . 30222 1 419 . 1 1 39 39 LEU H H 1 8.0750 0.0000 . 1 . . . . A 39 LEU H . 30222 1 420 . 1 1 39 39 LEU HA H 1 4.5610 0.0000 . 1 . . . . A 39 LEU HA . 30222 1 421 . 1 1 39 39 LEU HB2 H 1 1.3680 0.0000 . 2 . . . . A 39 LEU HB2 . 30222 1 422 . 1 1 39 39 LEU HG H 1 1.3360 0.0000 . 1 . . . . A 39 LEU HG . 30222 1 423 . 1 1 39 39 LEU HD11 H 1 1.2480 0.0000 . 2 . . . . A 39 LEU HD11 . 30222 1 424 . 1 1 39 39 LEU HD12 H 1 1.2480 0.0000 . 2 . . . . A 39 LEU HD12 . 30222 1 425 . 1 1 39 39 LEU HD13 H 1 1.2480 0.0000 . 2 . . . . A 39 LEU HD13 . 30222 1 426 . 1 1 39 39 LEU C C 13 175.0860 0.0000 . 1 . . . . A 39 LEU C . 30222 1 427 . 1 1 39 39 LEU CA C 13 54.1310 0.0000 . 1 . . . . A 39 LEU CA . 30222 1 428 . 1 1 39 39 LEU CB C 13 44.3210 0.0000 . 1 . . . . A 39 LEU CB . 30222 1 429 . 1 1 39 39 LEU CG C 13 27.2480 0.0000 . 1 . . . . A 39 LEU CG . 30222 1 430 . 1 1 39 39 LEU CD1 C 13 24.3970 0.0000 . 2 . . . . A 39 LEU CD1 . 30222 1 431 . 1 1 39 39 LEU N N 15 121.4610 0.0000 . 1 . . . . A 39 LEU N . 30222 1 432 . 1 1 40 40 ASP H H 1 8.5010 0.0000 . 1 . . . . A 40 ASP H . 30222 1 433 . 1 1 40 40 ASP HA H 1 4.1650 0.0000 . 1 . . . . A 40 ASP HA . 30222 1 434 . 1 1 40 40 ASP HB2 H 1 3.5150 0.0000 . 2 . . . . A 40 ASP HB2 . 30222 1 435 . 1 1 40 40 ASP C C 13 174.5620 0.0000 . 1 . . . . A 40 ASP C . 30222 1 436 . 1 1 40 40 ASP CA C 13 53.316 0.0000 . 1 . . . . A 40 ASP CA . 30222 1 437 . 1 1 40 40 ASP CB C 13 43.1980 0.0000 . 1 . . . . A 40 ASP CB . 30222 1 438 . 1 1 40 40 ASP N N 15 122.9190 0.0000 . 1 . . . . A 40 ASP N . 30222 1 439 . 1 1 41 41 GLY H H 1 8.2160 0.0000 . 1 . . . . A 41 GLY H . 30222 1 440 . 1 1 41 41 GLY HA2 H 1 4.1450 0.0000 . 2 . . . . A 41 GLY HA2 . 30222 1 441 . 1 1 41 41 GLY HA3 H 1 3.6670 0.0000 . 2 . . . . A 41 GLY HA3 . 30222 1 442 . 1 1 41 41 GLY C C 13 171.9500 0.0000 . 1 . . . . A 41 GLY C . 30222 1 443 . 1 1 41 41 GLY CA C 13 45.0630 0.0000 . 1 . . . . A 41 GLY CA . 30222 1 444 . 1 1 41 41 GLY N N 15 106.4850 0.0000 . 1 . . . . A 41 GLY N . 30222 1 445 . 1 1 42 42 GLU H H 1 8.3360 0.0000 . 1 . . . . A 42 GLU H . 30222 1 446 . 1 1 42 42 GLU HA H 1 4.3360 0.0000 . 1 . . . . A 42 GLU HA . 30222 1 447 . 1 1 42 42 GLU HB2 H 1 2.4480 0.0000 . 2 . . . . A 42 GLU HB2 . 30222 1 448 . 1 1 42 42 GLU HB3 H 1 2.3840 0.0000 . 2 . . . . A 42 GLU HB3 . 30222 1 449 . 1 1 42 42 GLU HG2 H 1 1.9180 0.0000 . 2 . . . . A 42 GLU HG2 . 30222 1 450 . 1 1 42 42 GLU HG3 H 1 1.8350 0.0000 . 2 . . . . A 42 GLU HG3 . 30222 1 451 . 1 1 42 42 GLU C C 13 176.7530 0.0000 . 1 . . . . A 42 GLU C . 30222 1 452 . 1 1 42 42 GLU CA C 13 56.0610 0.0000 . 1 . . . . A 42 GLU CA . 30222 1 453 . 1 1 42 42 GLU CB C 13 31.1110 0.0000 . 1 . . . . A 42 GLU CB . 30222 1 454 . 1 1 42 42 GLU CG C 13 34.3470 0.0000 . 1 . . . . A 42 GLU CG . 30222 1 455 . 1 1 42 42 GLU N N 15 120.0310 0.0000 . 1 . . . . A 42 GLU N . 30222 1 456 . 1 1 43 43 TRP H H 1 9.1500 0.0000 . 1 . . . . A 43 TRP H . 30222 1 457 . 1 1 43 43 TRP HA H 1 5.1610 0.0000 . 1 . . . . A 43 TRP HA . 30222 1 458 . 1 1 43 43 TRP HB2 H 1 3.2540 0.0000 . 2 . . . . A 43 TRP HB2 . 30222 1 459 . 1 1 43 43 TRP HB3 H 1 3.1860 0.0000 . 2 . . . . A 43 TRP HB3 . 30222 1 460 . 1 1 43 43 TRP HD1 H 1 7.4970 0.0000 . 1 . . . . A 43 TRP HD1 . 30222 1 461 . 1 1 43 43 TRP HE1 H 1 10.4550 0.0000 . 1 . . . . A 43 TRP HE1 . 30222 1 462 . 1 1 43 43 TRP HE3 H 1 7.4780 0.0000 . 1 . . . . A 43 TRP HE3 . 30222 1 463 . 1 1 43 43 TRP HZ2 H 1 7.1180 0.0000 . 1 . . . . A 43 TRP HZ2 . 30222 1 464 . 1 1 43 43 TRP HZ3 H 1 6.5800 0.0000 . 1 . . . . A 43 TRP HZ3 . 30222 1 465 . 1 1 43 43 TRP HH2 H 1 6.3720 0.0000 . 1 . . . . A 43 TRP HH2 . 30222 1 466 . 1 1 43 43 TRP C C 13 176.9360 0.0000 . 1 . . . . A 43 TRP C . 30222 1 467 . 1 1 43 43 TRP CA C 13 57.7310 0.0000 . 1 . . . . A 43 TRP CA . 30222 1 468 . 1 1 43 43 TRP CB C 13 30.0580 0.0000 . 1 . . . . A 43 TRP CB . 30222 1 469 . 1 1 43 43 TRP CD1 C 13 126.8170 0.0000 . 1 . . . . A 43 TRP CD1 . 30222 1 470 . 1 1 43 43 TRP CE3 C 13 119.5970 0.0000 . 1 . . . . A 43 TRP CE3 . 30222 1 471 . 1 1 43 43 TRP CZ2 C 13 114.1500 0.0000 . 1 . . . . A 43 TRP CZ2 . 30222 1 472 . 1 1 43 43 TRP CZ3 C 13 123.4150 0.0000 . 1 . . . . A 43 TRP CZ3 . 30222 1 473 . 1 1 43 43 TRP CH2 C 13 120.0540 0.0000 . 1 . . . . A 43 TRP CH2 . 30222 1 474 . 1 1 43 43 TRP N N 15 127.2060 0.0000 . 1 . . . . A 43 TRP N . 30222 1 475 . 1 1 43 43 TRP NE1 N 15 130.9500 0.0000 . 1 . . . . A 43 TRP NE1 . 30222 1 476 . 1 1 44 44 THR H H 1 9.1070 0.0000 . 1 . . . . A 44 THR H . 30222 1 477 . 1 1 44 44 THR HA H 1 4.8260 0.0000 . 1 . . . . A 44 THR HA . 30222 1 478 . 1 1 44 44 THR HB H 1 4.2630 0.0000 . 1 . . . . A 44 THR HB . 30222 1 479 . 1 1 44 44 THR HG21 H 1 1.2390 0.0000 . 1 . . . . A 44 THR HG21 . 30222 1 480 . 1 1 44 44 THR HG22 H 1 1.2390 0.0000 . 1 . . . . A 44 THR HG22 . 30222 1 481 . 1 1 44 44 THR HG23 H 1 1.2390 0.0000 . 1 . . . . A 44 THR HG23 . 30222 1 482 . 1 1 44 44 THR C C 13 172.8360 0.0000 . 1 . . . . A 44 THR C . 30222 1 483 . 1 1 44 44 THR CA C 13 60.7440 0.0000 . 1 . . . . A 44 THR CA . 30222 1 484 . 1 1 44 44 THR CB C 13 71.7840 0.0000 . 1 . . . . A 44 THR CB . 30222 1 485 . 1 1 44 44 THR CG2 C 13 21.9010 0.0000 . 1 . . . . A 44 THR CG2 . 30222 1 486 . 1 1 44 44 THR N N 15 115.3180 0.0000 . 1 . . . . A 44 THR N . 30222 1 487 . 1 1 45 45 TYR H H 1 8.7150 0.0000 . 1 . . . . A 45 TYR H . 30222 1 488 . 1 1 45 45 TYR HA H 1 4.9440 0.0000 . 1 . . . . A 45 TYR HA . 30222 1 489 . 1 1 45 45 TYR HB2 H 1 2.9430 0.0000 . 2 . . . . A 45 TYR HB2 . 30222 1 490 . 1 1 45 45 TYR HB3 H 1 2.5770 0.0000 . 2 . . . . A 45 TYR HB3 . 30222 1 491 . 1 1 45 45 TYR HD1 H 1 7.7810 0.0000 . 3 . . . . A 45 TYR HD1 . 30222 1 492 . 1 1 45 45 TYR HE1 H 1 6.8410 0.0000 . 3 . . . . A 45 TYR HE1 . 30222 1 493 . 1 1 45 45 TYR C C 13 173.2500 0.0000 . 1 . . . . A 45 TYR C . 30222 1 494 . 1 1 45 45 TYR CA C 13 57.0380 0.0000 . 1 . . . . A 45 TYR CA . 30222 1 495 . 1 1 45 45 TYR CB C 13 41.5500 0.0000 . 1 . . . . A 45 TYR CB . 30222 1 496 . 1 1 45 45 TYR CD1 C 13 132.6650 0.0000 . 3 . . . . A 45 TYR CD1 . 30222 1 497 . 1 1 45 45 TYR CE1 C 13 117.3380 0.0000 . 3 . . . . A 45 TYR CE1 . 30222 1 498 . 1 1 45 45 TYR N N 15 122.0240 0.0000 . 1 . . . . A 45 TYR N . 30222 1 499 . 1 1 46 46 ASP H H 1 7.5640 0.0000 . 1 . . . . A 46 ASP H . 30222 1 500 . 1 1 46 46 ASP HA H 1 4.5930 0.0000 . 1 . . . . A 46 ASP HA . 30222 1 501 . 1 1 46 46 ASP HB2 H 1 2.6080 0.0000 . 2 . . . . A 46 ASP HB2 . 30222 1 502 . 1 1 46 46 ASP HB3 H 1 2.2650 0.0000 . 2 . . . . A 46 ASP HB3 . 30222 1 503 . 1 1 46 46 ASP C C 13 174.4810 0.0000 . 1 . . . . A 46 ASP C . 30222 1 504 . 1 1 46 46 ASP CA C 13 51.9010 0.0000 . 1 . . . . A 46 ASP CA . 30222 1 505 . 1 1 46 46 ASP CB C 13 43.0950 0.0000 . 1 . . . . A 46 ASP CB . 30222 1 506 . 1 1 46 46 ASP N N 15 128.4860 0.0000 . 1 . . . . A 46 ASP N . 30222 1 507 . 1 1 47 47 ASP H H 1 8.5320 0.0000 . 1 . . . . A 47 ASP H . 30222 1 508 . 1 1 47 47 ASP HA H 1 4.1400 0.0000 . 1 . . . . A 47 ASP HA . 30222 1 509 . 1 1 47 47 ASP HB2 H 1 2.8180 0.0000 . 2 . . . . A 47 ASP HB2 . 30222 1 510 . 1 1 47 47 ASP HB3 H 1 2.5200 0.0000 . 2 . . . . A 47 ASP HB3 . 30222 1 511 . 1 1 47 47 ASP C C 13 178.0540 0.0000 . 1 . . . . A 47 ASP C . 30222 1 512 . 1 1 47 47 ASP CA C 13 56.1400 0.0000 . 1 . . . . A 47 ASP CA . 30222 1 513 . 1 1 47 47 ASP CB C 13 42.0860 0.0000 . 1 . . . . A 47 ASP CB . 30222 1 514 . 1 1 47 47 ASP N N 15 124.9990 0.0000 . 1 . . . . A 47 ASP N . 30222 1 515 . 1 1 48 48 ALA H H 1 8.2900 0.0000 . 1 . . . . A 48 ALA H . 30222 1 516 . 1 1 48 48 ALA HA H 1 4.0980 0.0000 . 1 . . . . A 48 ALA HA . 30222 1 517 . 1 1 48 48 ALA HB1 H 1 1.4960 0.0000 . 1 . . . . A 48 ALA HB1 . 30222 1 518 . 1 1 48 48 ALA HB2 H 1 1.4960 0.0000 . 1 . . . . A 48 ALA HB2 . 30222 1 519 . 1 1 48 48 ALA HB3 H 1 1.4960 0.0000 . 1 . . . . A 48 ALA HB3 . 30222 1 520 . 1 1 48 48 ALA C C 13 179.8520 0.0000 . 1 . . . . A 48 ALA C . 30222 1 521 . 1 1 48 48 ALA CA C 13 55.0160 0.0000 . 1 . . . . A 48 ALA CA . 30222 1 522 . 1 1 48 48 ALA CB C 13 18.3240 0.0000 . 1 . . . . A 48 ALA CB . 30222 1 523 . 1 1 48 48 ALA N N 15 119.7480 0.0000 . 1 . . . . A 48 ALA N . 30222 1 524 . 1 1 49 49 THR H H 1 6.9830 0.0000 . 1 . . . . A 49 THR H . 30222 1 525 . 1 1 49 49 THR HA H 1 4.3920 0.0000 . 1 . . . . A 49 THR HA . 30222 1 526 . 1 1 49 49 THR HB H 1 4.4000 0.0000 . 1 . . . . A 49 THR HB . 30222 1 527 . 1 1 49 49 THR HG21 H 1 1.0830 0.0000 . 1 . . . . A 49 THR HG21 . 30222 1 528 . 1 1 49 49 THR HG22 H 1 1.0830 0.0000 . 1 . . . . A 49 THR HG22 . 30222 1 529 . 1 1 49 49 THR HG23 H 1 1.0830 0.0000 . 1 . . . . A 49 THR HG23 . 30222 1 530 . 1 1 49 49 THR C C 13 175.3970 0.0000 . 1 . . . . A 49 THR C . 30222 1 531 . 1 1 49 49 THR CA C 13 60.3460 0.0000 . 1 . . . . A 49 THR CA . 30222 1 532 . 1 1 49 49 THR CB C 13 70.0760 0.0000 . 1 . . . . A 49 THR CB . 30222 1 533 . 1 1 49 49 THR CG2 C 13 21.1350 0.0000 . 1 . . . . A 49 THR CG2 . 30222 1 534 . 1 1 49 49 THR N N 15 103.1930 0.0000 . 1 . . . . A 49 THR N . 30222 1 535 . 1 1 50 50 LYS H H 1 7.8390 0.0000 . 1 . . . . A 50 LYS H . 30222 1 536 . 1 1 50 50 LYS HA H 1 4.2100 0.0000 . 1 . . . . A 50 LYS HA . 30222 1 537 . 1 1 50 50 LYS HB2 H 1 1.9700 0.0000 . 2 . . . . A 50 LYS HB2 . 30222 1 538 . 1 1 50 50 LYS HB3 H 1 1.9650 0.0000 . 2 . . . . A 50 LYS HB3 . 30222 1 539 . 1 1 50 50 LYS HG2 H 1 1.2050 0.0000 . 2 . . . . A 50 LYS HG2 . 30222 1 540 . 1 1 50 50 LYS HD2 H 1 1.4850 0.0000 . 2 . . . . A 50 LYS HD2 . 30222 1 541 . 1 1 50 50 LYS HD3 H 1 1.3290 0.0000 . 2 . . . . A 50 LYS HD3 . 30222 1 542 . 1 1 50 50 LYS HE2 H 1 2.9820 0.0000 . 2 . . . . A 50 LYS HE2 . 30222 1 543 . 1 1 50 50 LYS HE3 H 1 2.9240 0.0000 . 2 . . . . A 50 LYS HE3 . 30222 1 544 . 1 1 50 50 LYS C C 13 174.9240 0.0000 . 1 . . . . A 50 LYS C . 30222 1 545 . 1 1 50 50 LYS CA C 13 56.7250 0.0000 . 1 . . . . A 50 LYS CA . 30222 1 546 . 1 1 50 50 LYS CB C 13 29.3190 0.0000 . 1 . . . . A 50 LYS CB . 30222 1 547 . 1 1 50 50 LYS CG C 13 24.5930 0.0000 . 1 . . . . A 50 LYS CG . 30222 1 548 . 1 1 50 50 LYS CD C 13 28.3440 0.0000 . 1 . . . . A 50 LYS CD . 30222 1 549 . 1 1 50 50 LYS CE C 13 42.6530 0.0000 . 1 . . . . A 50 LYS CE . 30222 1 550 . 1 1 50 50 LYS N N 15 123.8050 0.0000 . 1 . . . . A 50 LYS N . 30222 1 551 . 1 1 51 51 THR H H 1 7.3090 0.0000 . 1 . . . . A 51 THR H . 30222 1 552 . 1 1 51 51 THR HA H 1 5.6210 0.0000 . 1 . . . . A 51 THR HA . 30222 1 553 . 1 1 51 51 THR HB H 1 3.8050 0.0000 . 1 . . . . A 51 THR HB . 30222 1 554 . 1 1 51 51 THR HG21 H 1 1.0290 0.0000 . 1 . . . . A 51 THR HG21 . 30222 1 555 . 1 1 51 51 THR HG22 H 1 1.0290 0.0000 . 1 . . . . A 51 THR HG22 . 30222 1 556 . 1 1 51 51 THR HG23 H 1 1.0290 0.0000 . 1 . . . . A 51 THR HG23 . 30222 1 557 . 1 1 51 51 THR C C 13 174.9140 0.0000 . 1 . . . . A 51 THR C . 30222 1 558 . 1 1 51 51 THR CA C 13 61.8770 0.0000 . 1 . . . . A 51 THR CA . 30222 1 559 . 1 1 51 51 THR CB C 13 72.3110 0.0000 . 1 . . . . A 51 THR CB . 30222 1 560 . 1 1 51 51 THR CG2 C 13 20.9180 0.0000 . 1 . . . . A 51 THR CG2 . 30222 1 561 . 1 1 51 51 THR N N 15 110.8470 0.0000 . 1 . . . . A 51 THR N . 30222 1 562 . 1 1 52 52 PHE H H 1 10.2590 0.0000 . 1 . . . . A 52 PHE H . 30222 1 563 . 1 1 52 52 PHE HA H 1 5.7130 0.0000 . 1 . . . . A 52 PHE HA . 30222 1 564 . 1 1 52 52 PHE HB2 H 1 3.1080 0.0000 . 2 . . . . A 52 PHE HB2 . 30222 1 565 . 1 1 52 52 PHE HB3 H 1 3.0070 0.0000 . 2 . . . . A 52 PHE HB3 . 30222 1 566 . 1 1 52 52 PHE HD1 H 1 7.7600 0.0000 . 3 . . . . A 52 PHE HD1 . 30222 1 567 . 1 1 52 52 PHE HE1 H 1 7.2220 0.0000 . 3 . . . . A 52 PHE HE1 . 30222 1 568 . 1 1 52 52 PHE C C 13 174.9980 0.0000 . 1 . . . . A 52 PHE C . 30222 1 569 . 1 1 52 52 PHE CA C 13 57.1610 0.0000 . 1 . . . . A 52 PHE CA . 30222 1 570 . 1 1 52 52 PHE CB C 13 41.5420 0.0000 . 1 . . . . A 52 PHE CB . 30222 1 571 . 1 1 52 52 PHE CD1 C 13 132.7270 0.0000 . 3 . . . . A 52 PHE CD1 . 30222 1 572 . 1 1 52 52 PHE CE1 C 13 131.2290 0.0000 . 3 . . . . A 52 PHE CE1 . 30222 1 573 . 1 1 52 52 PHE N N 15 130.6180 0.0000 . 1 . . . . A 52 PHE N . 30222 1 574 . 1 1 53 53 THR H H 1 9.1210 0.0000 . 1 . . . . A 53 THR H . 30222 1 575 . 1 1 53 53 THR HA H 1 4.9660 0.0000 . 1 . . . . A 53 THR HA . 30222 1 576 . 1 1 53 53 THR HB H 1 3.8420 0.0000 . 1 . . . . A 53 THR HB . 30222 1 577 . 1 1 53 53 THR HG21 H 1 0.9930 0.0000 . 1 . . . . A 53 THR HG21 . 30222 1 578 . 1 1 53 53 THR HG22 H 1 0.9930 0.0000 . 1 . . . . A 53 THR HG22 . 30222 1 579 . 1 1 53 53 THR HG23 H 1 0.9930 0.0000 . 1 . . . . A 53 THR HG23 . 30222 1 580 . 1 1 53 53 THR C C 13 172.9110 0.0000 . 1 . . . . A 53 THR C . 30222 1 581 . 1 1 53 53 THR CA C 13 62.2980 0.0000 . 1 . . . . A 53 THR CA . 30222 1 582 . 1 1 53 53 THR CB C 13 70.4420 0.0000 . 1 . . . . A 53 THR CB . 30222 1 583 . 1 1 53 53 THR CG2 C 13 20.7090 0.0000 . 1 . . . . A 53 THR CG2 . 30222 1 584 . 1 1 53 53 THR N N 15 118.7300 0.0000 . 1 . . . . A 53 THR N . 30222 1 585 . 1 1 54 54 VAL H H 1 8.5030 0.0000 . 1 . . . . A 54 VAL H . 30222 1 586 . 1 1 54 54 VAL HA H 1 4.3720 0.0000 . 1 . . . . A 54 VAL HA . 30222 1 587 . 1 1 54 54 VAL HB H 1 0.8180 0.0000 . 1 . . . . A 54 VAL HB . 30222 1 588 . 1 1 54 54 VAL HG11 H 1 -0.1520 0.0000 . 2 . . . . A 54 VAL HG11 . 30222 1 589 . 1 1 54 54 VAL HG12 H 1 -0.1520 0.0000 . 2 . . . . A 54 VAL HG12 . 30222 1 590 . 1 1 54 54 VAL HG13 H 1 -0.1520 0.0000 . 2 . . . . A 54 VAL HG13 . 30222 1 591 . 1 1 54 54 VAL HG21 H 1 -0.8350 0.0000 . 2 . . . . A 54 VAL HG21 . 30222 1 592 . 1 1 54 54 VAL HG22 H 1 -0.8350 0.0000 . 2 . . . . A 54 VAL HG22 . 30222 1 593 . 1 1 54 54 VAL HG23 H 1 -0.8350 0.0000 . 2 . . . . A 54 VAL HG23 . 30222 1 594 . 1 1 54 54 VAL C C 13 174.5850 0.0000 . 1 . . . . A 54 VAL C . 30222 1 595 . 1 1 54 54 VAL CA C 13 59.7870 0.0000 . 1 . . . . A 54 VAL CA . 30222 1 596 . 1 1 54 54 VAL CB C 13 32.2860 0.0000 . 1 . . . . A 54 VAL CB . 30222 1 597 . 1 1 54 54 VAL CG1 C 13 19.6360 0.0000 . 2 . . . . A 54 VAL CG1 . 30222 1 598 . 1 1 54 54 VAL CG2 C 13 18.7680 0.0000 . 2 . . . . A 54 VAL CG2 . 30222 1 599 . 1 1 54 54 VAL N N 15 127.2720 0.0000 . 1 . . . . A 54 VAL N . 30222 1 600 . 1 1 55 55 THR H H 1 8.5540 0.0000 . 1 . . . . A 55 THR H . 30222 1 601 . 1 1 55 55 THR HA H 1 4.7280 0.0000 . 1 . . . . A 55 THR HA . 30222 1 602 . 1 1 55 55 THR HB H 1 3.9770 0.0000 . 1 . . . . A 55 THR HB . 30222 1 603 . 1 1 55 55 THR HG21 H 1 1.2520 0.0000 . 1 . . . . A 55 THR HG21 . 30222 1 604 . 1 1 55 55 THR HG22 H 1 1.2520 0.0000 . 1 . . . . A 55 THR HG22 . 30222 1 605 . 1 1 55 55 THR HG23 H 1 1.2520 0.0000 . 1 . . . . A 55 THR HG23 . 30222 1 606 . 1 1 55 55 THR C C 13 173.8060 0.0000 . 1 . . . . A 55 THR C . 30222 1 607 . 1 1 55 55 THR CA C 13 61.2830 0.0000 . 1 . . . . A 55 THR CA . 30222 1 608 . 1 1 55 55 THR CB C 13 70.6090 0.0000 . 1 . . . . A 55 THR CB . 30222 1 609 . 1 1 55 55 THR CG2 C 13 21.3320 0.0000 . 1 . . . . A 55 THR CG2 . 30222 1 610 . 1 1 55 55 THR N N 15 123.4900 0.0000 . 1 . . . . A 55 THR N . 30222 1 611 . 1 1 56 56 GLU H H 1 7.8310 0.0000 . 1 . . . . A 56 GLU H . 30222 1 612 . 1 1 56 56 GLU HA H 1 4.2040 0.0000 . 1 . . . . A 56 GLU HA . 30222 1 613 . 1 1 56 56 GLU HB2 H 1 2.1310 0.0000 . 2 . . . . A 56 GLU HB2 . 30222 1 614 . 1 1 56 56 GLU HB3 H 1 1.9190 0.0000 . 2 . . . . A 56 GLU HB3 . 30222 1 615 . 1 1 56 56 GLU HG2 H 1 2.3850 0.0000 . 2 . . . . A 56 GLU HG2 . 30222 1 616 . 1 1 56 56 GLU HG3 H 1 2.3120 0.0000 . 2 . . . . A 56 GLU HG3 . 30222 1 617 . 1 1 56 56 GLU CA C 13 58.3000 0.0000 . 1 . . . . A 56 GLU CA . 30222 1 618 . 1 1 56 56 GLU CB C 13 32.5810 0.0000 . 1 . . . . A 56 GLU CB . 30222 1 619 . 1 1 56 56 GLU CG C 13 36.9680 0.0000 . 1 . . . . A 56 GLU CG . 30222 1 620 . 1 1 56 56 GLU N N 15 133.4640 0.0000 . 1 . . . . A 56 GLU N . 30222 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 30222 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H # INAME 2 N # INAME 3 h # CYANAFORMAT HNh 1 8.900 128.965 8.899 1 T 2.086e+02 0.00e+00 a 0 - - - 2 8.907 128.898 7.854 1 T 4.246e+00 0.00e+00 a 0 - - - 3 8.903 128.983 5.261 1 T 9.778e+00 0.00e+00 a 0 - - - 4 8.901 128.967 4.181 1 T 3.760e+01 0.00e+00 a 0 - - - 5 8.902 128.933 3.931 1 T 9.963e+00 0.00e+00 a 0 - - - 6 8.900 128.956 2.513 1 T 7.541e+00 0.00e+00 a 0 - - - 7 8.902 128.982 0.832 1 T 7.964e+00 0.00e+00 a 0 - - - 8 8.902 128.982 0.648 1 T 7.964e+00 0.00e+00 a 0 - - - 9 8.902 128.993 0.392 1 T 4.232e+00 0.00e+00 a 0 - - - 10 8.903 129.020 0.075 1 T 4.071e+00 0.00e+00 a 0 - - - 11 8.902 128.994 -0.184 1 T 3.883e+00 0.00e+00 a 0 - - - 12 8.902 128.933 2.943 1 T 9.963e+00 0.00e+00 a 0 - - - 13 8.903 129.020 0.075 1 T 4.071e+00 0.00e+00 a 0 - - - 14 8.903 128.935 4.726 1 T 6.956e+00 0.00e+00 a 0 - - - 15 10.456 130.952 10.456 1 T 1.403e+02 0.00e+00 a 0 - - - 16 10.456 130.954 10.663 1 T 2.353e+01 0.00e+00 a 0 - - - 17 10.452 130.945 7.125 1 T 4.982e+00 0.00e+00 a 0 - - - 18 10.457 130.954 7.456 1 T 2.353e+01 0.00e+00 a 0 - - - 19 10.256 130.785 10.260 1 T 4.196e+01 0.00e+00 a 0 - - - 20 10.262 130.770 7.733 1 T 6.375e+00 0.00e+00 a 0 - - - 21 10.257 130.778 5.597 1 T 2.363e+01 0.00e+00 a 0 - - - 22 10.250 130.771 3.011 1 T 7.567e+00 0.00e+00 a 0 - - - 23 10.258 130.759 5.409 1 T 7.840e+00 0.00e+00 a 0 - - - 24 10.256 130.759 0.997 1 T 7.840e+00 0.00e+00 a 0 - - - 25 10.257 130.759 10.478 1 T 7.840e+00 0.00e+00 a 0 - - - 26 7.819 133.447 7.816 1 T 1.492e+02 0.00e+00 a 0 - - - 27 7.821 133.436 4.726 1 T 3.139e+01 0.00e+00 a 0 - - - 28 7.820 133.461 4.157 1 T 5.616e+00 0.00e+00 a 0 - - - 29 7.823 133.443 2.118 1 T 8.757e+00 0.00e+00 a 0 - - - 30 7.821 133.454 1.900 1 T 1.037e+01 0.00e+00 a 0 - - - 31 7.820 133.463 1.233 1 T 8.226e+00 0.00e+00 a 0 - - - 32 7.822 133.455 2.401 1 T 2.986e+00 0.00e+00 a 0 - - - 33 7.820 133.454 4.027 1 T 1.037e+01 0.00e+00 a 0 - - - 34 7.823 133.461 4.519 1 T 2.616e+00 0.00e+00 a 0 - - - 35 9.160 127.403 9.160 1 T 1.186e+02 0.00e+00 a 0 - - - 36 9.162 127.421 7.478 1 T 1.249e+01 0.00e+00 a 0 - - - 37 9.161 127.397 5.158 1 T 3.650e+00 0.00e+00 a 0 - - - 38 9.161 127.414 4.726 1 T 3.462e+01 0.00e+00 a 0 - - - 39 9.160 127.416 3.185 1 T 2.284e+01 0.00e+00 a 0 - - - 40 9.159 127.425 2.314 1 T 2.556e+00 0.00e+00 a 0 - - - 41 9.160 127.400 1.918 1 T 5.774e+00 0.00e+00 a 0 - - - 42 9.165 127.335 8.336 1 T 2.469e+00 0.00e+00 a 0 - - - 43 9.371 126.278 9.006 1 T 1.057e+01 0.00e+00 a 0 - - - 44 9.368 126.290 9.362 1 T 1.528e+02 0.00e+00 a 0 - - - 45 9.377 126.403 8.064 1 T 2.184e+00 0.00e+00 a 0 - - - 46 9.368 126.302 7.342 1 T 1.338e+01 0.00e+00 a 0 - - - 47 9.379 126.261 7.080 1 T 2.967e+00 0.00e+00 a 0 - - - 48 9.369 126.294 5.419 1 T 1.127e+01 0.00e+00 a 0 - - - 49 9.369 126.301 4.756 1 T 9.988e+00 0.00e+00 a 0 - - - 50 9.370 126.394 4.380 1 T 1.905e+00 0.00e+00 a 0 - - - 51 9.375 126.372 3.900 1 T 3.012e+00 0.00e+00 a 0 - - - 52 9.371 126.283 3.398 1 T 5.285e+00 0.00e+00 a 0 - - - 53 9.368 126.296 2.939 1 T 1.149e+01 0.00e+00 a 0 - - - 54 9.365 126.381 1.869 1 T 2.193e+00 0.00e+00 a 0 - - - 55 9.366 126.289 1.199 1 T 1.598e+01 0.00e+00 a 0 - - - 56 9.372 126.263 0.502 1 T 3.915e+00 0.00e+00 a 0 - - - 57 9.345 125.378 9.348 1 T 1.859e+02 0.00e+00 a 0 - - - 58 9.346 125.390 8.410 1 T 1.272e+01 0.00e+00 a 0 - - - 59 9.348 125.363 7.386 1 T 1.118e+01 0.00e+00 a 0 - - - 60 9.344 125.382 5.465 1 T 5.123e+01 0.00e+00 a 0 - - - 61 9.341 125.354 5.217 1 T 2.644e+00 0.00e+00 a 0 - - - 62 9.347 125.397 4.893 1 T 8.247e+00 0.00e+00 a 0 - - - 63 9.351 125.387 3.807 1 T 3.281e+00 0.00e+00 a 0 - - - 64 9.342 125.406 2.099 1 T 4.298e+00 0.00e+00 a 0 - - - 65 9.344 125.377 1.849 1 T 8.914e+00 0.00e+00 a 0 - - - 66 9.343 125.348 1.305 1 T 1.078e+01 0.00e+00 a 0 - - - 67 9.344 125.367 0.476 1 T 2.409e+00 0.00e+00 a 0 - - - 68 8.773 125.798 8.777 1 T 6.045e+01 0.00e+00 a 0 - - - 69 8.774 125.809 1.204 1 T 2.779e+00 0.00e+00 a 0 - - - 70 8.773 125.806 5.384 1 T 1.726e+01 0.00e+00 a 0 - - - 71 8.774 125.896 8.999 1 T 3.848e+00 0.00e+00 a 0 - - - 72 8.774 125.839 1.442 1 T 4.208e+00 0.00e+00 a 0 - - - 73 8.773 125.806 0.126 1 T 6.462e+00 0.00e+00 a 0 - - - 74 8.776 125.809 5.930 1 T 2.779e+00 0.00e+00 a 0 - - - 75 8.771 125.896 1.954 1 T 3.848e+00 0.00e+00 a 0 - - - 76 8.770 125.823 9.322 1 T 1.190e+01 0.00e+00 a 0 - - - 77 8.615 126.168 8.611 1 T 1.877e+02 0.00e+00 a 0 - - - 78 8.614 126.165 5.517 1 T 1.159e+01 0.00e+00 a 0 - - - 79 8.615 126.168 4.327 1 T 6.731e+01 0.00e+00 a 0 - - - 80 8.610 126.155 1.909 1 T 4.196e+00 0.00e+00 a 0 - - - 81 8.615 126.177 0.430 1 T 2.313e+01 0.00e+00 a 0 - - - 82 8.615 126.159 1.158 1 T 1.025e+01 0.00e+00 a 0 - - - 83 8.614 126.182 0.813 1 T 1.731e+01 0.00e+00 a 0 - - - 84 8.615 126.177 1.447 1 T 2.313e+01 0.00e+00 a 0 - - - 85 8.614 126.155 9.047 1 T 4.196e+00 0.00e+00 a 0 - - - 86 8.618 126.124 5.039 1 T 1.851e+00 0.00e+00 a 0 - - - 87 8.616 126.165 8.547 1 T 1.159e+01 0.00e+00 a 0 - - - 88 8.505 127.438 8.905 1 T 3.341e+00 0.00e+00 a 0 - - - 89 8.507 127.440 8.500 1 T 1.008e+02 0.00e+00 a 0 - - - 90 8.504 127.435 4.938 1 T 2.425e+01 0.00e+00 a 0 - - - 91 8.511 127.648 5.345 1 T 2.575e+00 0.00e+00 a 0 - - - 92 8.512 127.461 4.348 1 T 5.002e+00 0.00e+00 a 0 - - - 93 8.498 127.458 3.840 1 T 2.840e+00 0.00e+00 a 0 - - - 94 8.505 127.391 1.882 1 T 2.235e+00 0.00e+00 a 0 - - - 95 8.505 127.451 0.943 1 T 9.849e+00 0.00e+00 a 0 - - - 96 8.512 127.455 0.074 1 T 2.833e+00 0.00e+00 a 0 - - - 97 8.510 127.443 -0.205 1 T 5.146e+00 0.00e+00 a 0 - - - 98 8.506 127.499 -0.513 1 T 2.291e+00 0.00e+00 a 0 - - - 99 8.503 127.449 -0.859 1 T 4.601e+00 0.00e+00 a 0 - - - 100 8.511 127.648 5.345 1 T 2.575e+00 0.00e+00 a 0 - - - 101 8.511 127.648 5.345 1 T 2.575e+00 0.00e+00 a 0 - - - 102 8.511 127.648 5.345 1 T 2.575e+00 0.00e+00 a 0 - - - 103 8.508 127.499 5.350 1 T 2.291e+00 0.00e+00 a 0 - - - 104 7.563 128.590 7.578 1 T 1.413e+02 0.00e+00 a 0 - - - 105 7.563 128.602 7.287 1 T 2.228e+00 0.00e+00 a 0 - - - 106 7.568 128.589 5.724 1 T 4.223e+00 0.00e+00 a 0 - - - 107 7.564 128.595 4.917 1 T 3.680e+01 0.00e+00 a 0 - - - 108 7.568 128.576 4.621 1 T 7.261e+00 0.00e+00 a 0 - - - 109 7.567 128.567 2.940 1 T 3.608e+00 0.00e+00 a 0 - 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- - 579 8.079 121.627 0.609 1 T 2.874e+00 0.00e+00 a 0 - - - 580 8.115 120.840 8.109 1 T 7.635e+02 0.00e+00 a 0 - - - 581 8.115 120.846 8.632 1 T 2.940e+01 0.00e+00 a 0 - - - 582 8.116 120.853 7.362 1 T 6.871e+00 0.00e+00 a 0 - - - 583 8.118 120.870 7.088 1 T 4.312e+00 0.00e+00 a 0 - - - 584 8.115 120.840 4.698 1 T 6.618e+00 0.00e+00 a 0 - - - 585 8.116 120.837 3.975 1 T 5.359e+01 0.00e+00 a 0 - - - 586 8.114 120.832 3.661 1 T 2.558e+00 0.00e+00 a 0 - - - 587 8.116 120.838 3.072 1 T 3.351e+01 0.00e+00 a 0 - - - 588 8.116 120.897 1.854 1 T 2.843e+00 0.00e+00 a 0 - - - 589 8.119 120.836 1.576 1 T 4.349e+00 0.00e+00 a 0 - - - 590 8.119 120.842 0.816 1 T 3.587e+00 0.00e+00 a 0 - - - 591 8.116 120.898 0.017 1 T 1.937e+00 0.00e+00 a 0 - - - 592 8.614 126.080 -0.144 1 T 1.352e+00 0.00e+00 a 0 - - - 593 8.908 128.898 8.556 1 T 4.246e+00 0.00e+00 a 0 - - - 594 8.907 128.898 8.504 1 T 4.246e+00 0.00e+00 a 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 . aliased 16.014617216 ppm . . . 4.773 . . 30222 1 2 . . N 15 N . aliased 34.997730341 ppm . . . 117.079 . . 30222 1 3 . . H 1 H . aliased 16.014617216 ppm . . . 4.773 . . 30222 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 30222 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H # INAME 2 C # INAME 3 h # CYANAFORMAT HCh 1 7.118 114.136 7.438 1 T 6.308e+00 0.00e+00 a 0 - - - 2 7.115 114.144 7.118 1 T 2.139e+01 0.00e+00 a 0 - - - 3 7.118 114.153 6.861 1 T 2.308e+00 0.00e+00 a 0 - - - 4 7.118 114.176 6.585 1 T 6.308e+00 0.00e+00 a 0 - - - 5 7.122 114.019 0.749 1 T 1.770e+00 0.00e+00 a 0 - - - 6 7.124 114.089 3.248 1 T 1.186e+00 0.00e+00 a 0 - - - 7 7.118 114.136 7.438 1 T 3.308e+00 0.00e+00 a 0 - - - 8 6.717 132.921 6.714 1 T 4.595e+01 0.00e+00 a 0 - - - 9 6.709 132.942 4.262 1 T 2.429e+00 0.00e+00 a 0 - - - 10 6.722 132.829 3.219 1 T 5.044e+00 0.00e+00 a 0 - - - 11 6.716 133.199 0.715 1 T 1.760e+00 0.00e+00 a 0 - - - 12 6.729 132.912 7.165 1 T 1.213e+01 0.00e+00 a 0 - - - 13 7.222 131.229 7.221 1 T 2.122e+01 0.00e+00 a 0 - - - 14 7.210 131.235 7.736 1 T 1.659e+00 0.00e+00 a 0 - - - 15 7.223 131.178 3.076 1 T 1.155e+00 0.00e+00 a 0 - - - 16 7.223 131.175 0.595 1 T 1.306e+00 0.00e+00 a 0 - - - 17 7.761 132.665 7.764 1 T 3.649e+01 0.00e+00 a 0 - - - 18 7.763 132.766 7.206 1 T 5.402e+00 0.00e+00 a 0 - - - 19 7.761 132.727 3.089 1 T 5.367e+00 0.00e+00 a 0 - - - 20 6.580 130.687 6.576 1 T 7.615e+00 0.00e+00 a 0 - - - 21 6.587 130.711 7.070 1 T 2.538e+00 0.00e+00 a 0 - - - 22 7.070 130.424 6.576 1 T 2.915e+00 0.00e+00 a 0 - - - 23 7.058 130.423 2.999 1 T 1.554e+00 0.00e+00 a 0 - - - 24 7.062 130.355 0.494 1 T 1.524e+00 0.00e+00 a 0 - - - 25 7.073 130.432 7.771 1 T 2.475e+00 0.00e+00 a 0 - - - 26 7.065 130.415 7.064 1 T 1.616e+01 0.00e+00 a 0 - - - 27 7.697 138.368 7.699 1 T 1.406e+03 0.00e+00 a 0 - - - 28 7.386 131.933 7.394 1 T 6.768e+01 0.00e+00 a 0 - - - 29 7.376 131.959 4.159 1 T 2.034e+00 0.00e+00 a 0 - - - 30 7.399 131.972 3.498 1 T 3.021e+00 0.00e+00 a 0 - - - 31 7.399 131.972 3.283 1 T 3.021e+00 0.00e+00 a 0 - - - 32 7.389 131.992 0.644 1 T 1.522e+00 0.00e+00 a 0 - - - 33 7.384 131.959 7.128 1 T 3.932e+00 0.00e+00 a 0 - - - 34 7.396 131.935 6.839 1 T 3.335e+00 0.00e+00 a 0 - - - 35 7.372 132.038 1.274 1 T 1.424e+00 0.00e+00 a 0 - - - 36 7.370 131.635 0.590 1 T 1.304e+00 0.00e+00 a 0 - - - 37 6.838 130.432 6.845 1 T 8.964e+00 0.00e+00 a 0 - - - 38 6.375 117.338 6.374 1 T 1.157e+01 0.00e+00 a 0 - - - 39 7.100 128.800 7.105 1 T 3.623e+01 0.00e+00 a 0 - - - 40 7.099 128.785 7.503 1 T 1.019e+01 0.00e+00 a 0 - - - 41 7.099 128.852 4.668 1 T 4.070e+00 0.00e+00 a 0 - - - 42 7.107 128.868 3.140 1 T 1.302e+00 0.00e+00 a 0 - - - 43 7.093 128.893 1.166 1 T 1.827e+00 0.00e+00 a 0 - - - 44 7.510 132.264 7.104 1 T 2.720e+00 0.00e+00 a 0 - - - 45 7.503 126.817 7.490 1 T 6.820e+01 0.00e+00 a 0 - - - 46 7.505 126.780 4.705 1 T 3.343e+00 0.00e+00 a 0 - - - 47 7.504 126.930 3.233 1 T 3.070e+00 0.00e+00 a 0 - - - 48 7.491 127.003 5.153 1 T 1.707e+00 0.00e+00 a 0 - - - 49 6.604 118.071 6.618 1 T 8.345e+01 0.00e+00 a 0 - - - 50 6.606 117.990 0.713 1 T 3.110e+00 0.00e+00 a 0 - - - 51 7.781 132.665 7.774 1 T 3.649e+01 0.00e+00 a 0 - - - 52 7.478 119.597 6.367 1 T 3.291e+00 0.00e+00 a 0 - - - 53 7.477 119.761 3.169 1 T 1.296e+00 0.00e+00 a 0 - - - 54 7.479 119.865 7.478 1 T 9.227e+00 0.00e+00 a 0 - - - 55 6.561 123.468 7.475 1 T 1.731e+00 0.00e+00 a 0 - - - 56 6.580 123.415 6.583 1 T 7.934e+00 0.00e+00 a 0 - - - 57 6.559 123.508 6.361 1 T 2.545e+00 0.00e+00 a 0 - - - 58 6.379 120.054 6.376 1 T 4.537e+00 0.00e+00 a 0 - - - 59 7.122 114.127 4.035 1 T 1.770e+00 0.00e+00 a 0 - - - 60 6.382 117.363 4.186 1 T 1.894e+00 0.00e+00 a 0 - - - 61 6.383 117.339 2.820 1 T 2.044e+00 0.00e+00 a 0 - - - 62 6.579 123.463 3.341 1 T 1.738e+00 0.00e+00 a 0 - - - 63 6.579 123.463 3.108 1 T 1.738e+00 0.00e+00 a 0 - - - 64 7.503 126.772 2.001 1 T 3.064e+00 0.00e+00 a 0 - - - 65 6.367 120.048 3.103 1 T 1.078e+00 0.00e+00 a 0 - - - 66 6.368 120.027 2.028 1 T 1.246e+00 0.00e+00 a 0 - - - 67 6.368 120.065 -0.833 1 T 1.760e+00 0.00e+00 a 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 . aliased 14.019506193 ppm . . . 6.073 . . 30222 2 2 . . C 13 C-aromatic . aliased 40.291186258 ppm . . . 127.736 . . 30222 2 3 . . H 1 H . aliased 14.019506193 ppm . . . 6.073 . . 30222 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 30222 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # INAME 1 H # INAME 2 C # INAME 3 h # CYANAFORMAT HCh 1 4.681 54.620 4.677 1 T 3.284e+02 0.00e+00 a 0 - - - 2 4.679 54.468 2.461 1 T 8.577e+00 0.00e+00 a 0 - - - 3 4.679 54.649 1.940 1 T 2.897e+01 0.00e+00 a 0 - - - 4 1.908 35.297 1.908 1 T 3.967e+02 0.00e+00 a 0 - - - 5 1.908 35.300 1.473 1 T 6.223e+00 0.00e+00 a 0 - - - 6 1.915 35.178 2.365 1 T 4.801e+00 0.00e+00 a 0 - - - 7 1.913 35.169 4.672 1 T 4.872e+00 0.00e+00 a 0 - - - 8 1.907 35.217 5.138 1 T 2.773e+00 0.00e+00 a 0 - - - 9 2.343 31.676 2.340 1 T 2.839e+02 0.00e+00 a 0 - - - 10 2.351 31.676 1.952 1 T 1.137e+01 0.00e+00 a 0 - - - 11 2.338 31.698 4.671 1 T 4.044e+00 0.00e+00 a 0 - - - 12 2.344 31.829 7.412 1 T 1.309e+00 0.00e+00 a 0 - - - 13 4.802 63.469 4.795 1 T 1.086e+02 0.00e+00 a 0 - - - 14 3.894 69.300 3.895 1 T 2.103e+02 0.00e+00 a 0 - - - 15 3.874 69.648 4.456 1 T 1.002e+01 0.00e+00 a 0 - - - 16 3.885 69.465 4.786 1 T 1.161e+01 0.00e+00 a 0 - - - 17 3.895 69.278 1.214 1 T 4.160e+01 0.00e+00 a 0 - - - 18 3.871 69.709 0.735 1 T 9.078e+00 0.00e+00 a 0 - - - 19 3.876 69.758 0.459 1 T 4.206e+00 0.00e+00 a 0 - - - 20 1.148 21.735 4.180 1 T 1.464e+01 0.00e+00 a 0 - - - 21 1.152 21.758 4.385 1 T 9.370e+00 0.00e+00 a 0 - - - 22 1.149 21.743 1.156 1 T 7.094e+02 0.00e+00 a 0 - - - 23 1.139 21.862 0.757 1 T 1.779e+01 0.00e+00 a 0 - - - 24 1.227 21.517 1.222 1 T 2.172e+03 0.00e+00 a 0 - - - 25 1.248 21.287 3.970 1 T 3.834e+01 0.00e+00 a 0 - - - 26 1.221 21.597 4.323 1 T 3.952e+01 0.00e+00 a 0 - - - 27 1.239 21.668 4.774 1 T 3.052e+01 0.00e+00 a 0 - - - 28 1.220 21.338 5.415 1 T 7.253e+00 0.00e+00 a 0 - - - 29 1.219 21.290 5.890 1 T 9.649e+00 0.00e+00 a 0 - - - 30 1.223 21.053 3.706 1 T 1.744e+01 0.00e+00 a 0 - - - 31 1.220 21.454 1.923 1 T 1.244e+01 0.00e+00 a 0 - - - 32 5.368 56.992 5.370 1 T 1.000e+02 0.00e+00 a 0 - - - 33 5.367 57.033 3.410 1 T 7.910e+00 0.00e+00 a 0 - - - 34 5.362 57.053 2.965 1 T 4.794e+00 0.00e+00 a 0 - - - 35 5.369 57.048 1.907 1 T 7.169e+00 0.00e+00 a 0 - - - 36 5.363 56.975 1.244 1 T 2.878e+00 0.00e+00 a 0 - - - 37 5.369 57.098 7.400 1 T 4.808e+00 0.00e+00 a 0 - - - 38 2.952 44.141 2.961 1 T 7.774e+00 0.00e+00 a 0 - - - 39 2.952 44.141 3.410 1 T 7.774e+00 0.00e+00 a 0 - - - 40 2.946 44.117 0.501 1 T 3.231e+00 0.00e+00 a 0 - - - 41 2.948 44.100 7.089 1 T 2.665e+00 0.00e+00 a 0 - - - 42 2.947 44.126 7.338 1 T 3.797e+00 0.00e+00 a 0 - - - 43 5.387 54.769 5.399 1 T 4.179e+01 0.00e+00 a 0 - - - 44 5.387 54.776 5.890 1 T 8.082e+00 0.00e+00 a 0 - - - 45 5.388 54.727 5.635 1 T 1.436e+01 0.00e+00 a 0 - - - 46 5.388 54.656 4.343 1 T 2.248e+00 0.00e+00 a 0 - - - 47 5.386 54.777 7.247 1 T 2.310e+00 0.00e+00 a 0 - - - 48 5.386 54.797 1.924 1 T 6.282e+00 0.00e+00 a 0 - - - 49 5.390 54.645 1.481 1 T 3.451e+00 0.00e+00 a 0 - - - 50 5.384 54.734 1.219 1 T 6.836e+00 0.00e+00 a 0 - - - 51 1.963 36.446 5.389 1 T 1.926e+00 0.00e+00 a 0 - - - 52 1.964 36.308 2.306 1 T 7.317e+00 0.00e+00 a 0 - - - 53 1.883 36.442 5.385 1 T 3.228e+00 0.00e+00 a 0 - - - 54 1.891 36.393 5.606 1 T 3.404e+00 0.00e+00 a 0 - - - 55 1.868 34.717 1.868 1 T 3.967e+02 0.00e+00 a 0 - - - 56 1.460 25.414 1.445 1 T 2.232e+02 0.00e+00 a 0 - - - 57 1.454 25.345 2.980 1 T 3.865e+00 0.00e+00 a 0 - - - 58 1.454 25.382 4.108 1 T 4.006e+00 0.00e+00 a 0 - - - 59 1.619 29.147 2.863 1 T 9.658e+00 0.00e+00 a 0 - - - 60 1.611 29.153 1.607 1 T 4.222e+02 0.00e+00 a 0 - - - 61 1.604 29.228 3.695 1 T 3.066e+00 0.00e+00 a 0 - - - 62 1.634 29.074 1.056 1 T 3.780e+00 0.00e+00 a 0 - - - 63 1.625 29.013 0.820 1 T 4.311e+00 0.00e+00 a 0 - - - 64 2.768 41.756 2.818 1 T 1.140e+02 0.00e+00 a 0 - - - 65 2.767 41.852 3.167 1 T 2.912e+00 0.00e+00 a 0 - - - 66 2.772 41.845 1.902 1 T 3.470e+00 0.00e+00 a 0 - - - 67 2.772 41.806 1.633 1 T 5.266e+00 0.00e+00 a 0 - - - 68 2.774 41.868 1.229 1 T 2.171e+00 0.00e+00 a 0 - - - 69 5.431 49.973 5.423 1 T 8.103e+01 0.00e+00 a 0 - - - 70 5.429 50.005 3.029 1 T 6.817e+00 0.00e+00 a 0 - - - 71 5.437 50.072 1.010 1 T 2.615e+00 0.00e+00 a 0 - - - 72 5.428 49.961 0.119 1 T 2.136e+01 0.00e+00 a 0 - - - 73 0.130 18.737 0.121 1 T 2.716e+02 0.00e+00 a 0 - - - 74 0.132 18.825 0.728 1 T 6.376e+00 0.00e+00 a 0 - - - 75 0.137 18.740 3.040 1 T 3.959e+00 0.00e+00 a 0 - - - 76 0.128 18.683 5.423 1 T 9.964e+00 0.00e+00 a 0 - - - 77 0.129 18.689 6.624 1 T 4.254e+00 0.00e+00 a 0 - - - 78 0.132 18.669 7.057 1 T 2.858e+00 0.00e+00 a 0 - - - 79 4.338 60.413 5.532 1 T 1.200e+01 0.00e+00 a 0 - - - 80 4.370 59.906 5.155 1 T 1.109e+01 0.00e+00 a 0 - - - 81 4.376 60.257 4.379 1 T 3.489e+02 0.00e+00 a 0 - - - 82 4.367 60.040 3.891 1 T 3.224e+00 0.00e+00 a 0 - - - 83 4.342 60.382 1.929 1 T 5.590e+00 0.00e+00 a 0 - - - 84 4.342 60.386 1.454 1 T 5.588e+00 0.00e+00 a 0 - - - 85 4.377 60.326 1.075 1 T 4.051e+01 0.00e+00 a 0 - - - 86 4.342 60.378 0.838 1 T 1.841e+01 0.00e+00 a 0 - - - 87 4.362 59.951 0.361 1 T 2.784e+00 0.00e+00 a 0 - - - 88 4.366 59.956 -0.167 1 T 8.608e+00 0.00e+00 a 0 - - - 89 4.361 59.940 0.086 1 T 5.004e+00 0.00e+00 a 0 - - - 90 4.370 59.949 -0.441 1 T 4.474e+00 0.00e+00 a 0 - - - 91 4.365 59.921 -0.850 1 T 9.974e+00 0.00e+00 a 0 - - - 92 4.295 61.329 4.288 1 T 1.006e+02 0.00e+00 a 0 - - - 93 4.293 61.380 3.236 1 T 1.167e+01 0.00e+00 a 0 - - - 94 4.293 61.400 2.746 1 T 3.726e+00 0.00e+00 a 0 - - - 95 4.299 61.355 2.272 1 T 3.218e+00 0.00e+00 a 0 - - - 96 4.294 61.241 6.700 1 T 5.908e+00 0.00e+00 a 0 - - - 97 4.170 61.616 4.172 1 T 6.073e+01 0.00e+00 a 0 - - - 98 4.168 61.642 3.514 1 T 4.328e+00 0.00e+00 a 0 - - - 99 4.167 61.550 1.367 1 T 3.208e+00 0.00e+00 a 0 - - - 100 4.171 61.590 5.086 1 T 1.144e+01 0.00e+00 a 0 - - - 101 4.178 61.659 6.732 1 T 2.481e+00 0.00e+00 a 0 - - - 102 4.171 61.609 7.241 1 T 7.754e+00 0.00e+00 a 0 - - - 103 4.188 59.754 3.943 1 T 1.323e+01 0.00e+00 a 0 - - - 104 4.181 59.800 1.475 1 T 5.021e+00 0.00e+00 a 0 - - - 105 4.180 59.860 1.194 1 T 3.957e+00 0.00e+00 a 0 - - - 106 4.180 59.826 0.713 1 T 9.987e+00 0.00e+00 a 0 - - - 107 4.180 59.799 0.424 1 T 5.075e+00 0.00e+00 a 0 - - - 108 4.183 59.851 0.098 1 T 4.232e+00 0.00e+00 a 0 - - - 109 4.180 59.798 -0.170 1 T 5.059e+00 0.00e+00 a 0 - - - 110 1.912 39.189 4.978 1 T 3.057e+00 0.00e+00 a 0 - - - 111 1.914 39.268 4.340 1 T 2.483e+00 0.00e+00 a 0 - - - 112 1.908 39.268 1.921 1 T 3.729e+01 0.00e+00 a 0 - - - 113 1.918 39.266 1.469 1 T 3.223e+00 0.00e+00 a 0 - - - 114 1.901 39.277 0.841 1 T 1.157e+01 0.00e+00 a 0 - 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- - 620 0.110 19.769 -0.164 1 T 2.307e+01 0.00e+00 a 0 - - - 621 0.455 25.022 0.841 1 T 4.003e+01 0.00e+00 a 0 - - - 622 0.460 25.049 0.454 1 T 1.110e+01 0.00e+00 a 0 - - - 623 2.959 31.062 2.954 1 T 8.639e+02 0.00e+00 a 0 - - - 624 2.957 30.996 4.548 1 T 2.370e+01 0.00e+00 a 0 - - - 625 2.964 30.954 6.846 1 T 5.275e+00 0.00e+00 a 0 - - - 626 2.705 39.911 2.220 1 T 1.217e+01 0.00e+00 a 0 - - - 627 2.958 41.422 7.765 1 T 2.292e+00 0.00e+00 a 0 - - - 628 3.007 41.391 7.748 1 T 3.428e+00 0.00e+00 a 0 - - - 629 3.108 41.364 7.772 1 T 3.578e+00 0.00e+00 a 0 - - - 630 3.109 41.383 5.688 1 T 2.251e+00 0.00e+00 a 0 - - - 631 3.118 41.594 5.433 1 T 2.697e+00 0.00e+00 a 0 - - - 632 3.006 41.288 5.690 1 T 1.683e+00 0.00e+00 a 0 - - - 633 3.004 41.522 5.406 1 T 2.009e+00 0.00e+00 a 0 - - - 634 -0.860 18.858 6.583 1 T 1.814e+00 0.00e+00 a 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 . aliased 14.019506193 ppm . . . 4.773 . . 30222 3 2 . . N 15 C-aliphatic . aliased 70.014740325 ppm . . . 45.736 . . 30222 3 3 . . H 1 H . aliased 14.019506193 ppm . . . 4.773 . . 30222 3 stop_ save_