data_17035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17035 _Entry.Title ; NMR Solution Structure of asr4154 from Nostoc sp. PCC7120 Northeast Structural Genomics Consortium target ID Nsr143 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-30 _Entry.Accession_date 2010-06-30 _Entry.Last_release_date 2011-12-15 _Entry.Original_release_date 2011-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Hypothetical protein' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Erik Feldmann . A. . 17035 2 Yunhuang Yang . A. . 17035 3 Theresa Ramelot . A. . 17035 4 John Cort . R. . 17035 5 Haleema Janjua . . . 17035 6 Colleen Ciccosanti . A. . 17035 7 Dan Lee . . . 17035 8 Thomas Acton . B. . 17035 9 Rong Xiao . A. . 17035 10 John Everett . K. . 17035 11 Gaetano Montelione . T. . 17035 12 Michael Kennedy . A. . 17035 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 17035 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'asr4154 protein' . 17035 'NMR solution structure' . 17035 'Nostoc sp. PCC 7120' . 17035 'proto-chlorophyllide reductase 57 kD subunit superfamily' . 17035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17035 spectral_peak_list 4 17035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 254 17035 '15N chemical shifts' 67 17035 '1H chemical shifts' 414 17035 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-12-15 2010-06-30 original author . 17035 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L09 'BMRB Entry Tracking System' 17035 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17035 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of asr4154 from Nostoc sp. PCC7120 Northeast Structural Genomics target ID Nsr143' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Erik Feldmann . A. . 17035 1 2 Yunhuang Yang . A. . 17035 1 3 Theresa Ramelot . A. . 17035 1 4 John Cort . R. . 17035 1 5 Haleema Janjua . . . 17035 1 6 Colleen Ciccosanti . A. . 17035 1 7 Dan Lee . . . 17035 1 8 Thomas Acton . B. . 17035 1 9 Rong Xiao . A. . 17035 1 10 John Everett . K. . 17035 1 11 Gaetano Montelione . T. . 17035 1 12 Michael Kennedy . A. . 17035 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hypothetical protein asr4154' 17035 1 'Northeast Structural Genomics Consortium (NESG)' 17035 1 'Nostoc sp. PCC 7120' 17035 1 'proto-chlorophyllide reductase 57 kD subunit superfamily' 17035 1 'Solution NMR' 17035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17035 _Assembly.ID 1 _Assembly.Name asr4154 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7352 _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 asr4154 1 $asr4154 A . yes native no no . . . 17035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_asr4154 _Entity.Sf_category entity _Entity.Sf_framecode asr4154 _Entity.Entry_ID 17035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hypothetical_protein_asr4154_from_Nostoc_sp._PCC7120 _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 ; MNLRWTSEAKTKLKNIPFFA RSQAKARIEQLARQAEQDIV TPELVEQARLEFGQLEHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Native asr4154 protein followed by 8 non-native C-terminal residues (LEHHHHHH)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7352 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2L09 . "Solution Nmr Structure Of Protein Asr4154 From Nostoc Sp. Pcc7120 Northeast Structural Genomics Consortium Target Id Nsr143" . . . . . 100.00 62 100.00 100.00 6.48e-36 . . . . 17035 1 2 no DBJ BAB75853 . "asr4154 [Nostoc sp. PCC 7120]" . . . . . 85.48 61 100.00 100.00 1.16e-28 . . . . 17035 1 3 no GB ABA20375 . "conserved hypothetical protein [Anabaena variabilis ATCC 29413]" . . . . . 85.48 61 98.11 100.00 5.36e-28 . . . . 17035 1 4 no REF WP_010998293 . "hypothetical protein [Nostoc sp. PCC 7120]" . . . . . 85.48 61 100.00 100.00 1.16e-28 . . . . 17035 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Hypothetical protein' 17035 1 'putative proto-chlorophyllide reductase 57 kD subunit superfamily' 17035 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 . 17035 1 2 . ASN . 17035 1 3 . LEU . 17035 1 4 . ARG . 17035 1 5 . TRP . 17035 1 6 . THR . 17035 1 7 . SER . 17035 1 8 . GLU . 17035 1 9 . ALA . 17035 1 10 . LYS . 17035 1 11 . THR . 17035 1 12 . LYS . 17035 1 13 . LEU . 17035 1 14 . LYS . 17035 1 15 . ASN . 17035 1 16 . ILE . 17035 1 17 . PRO . 17035 1 18 . PHE . 17035 1 19 . PHE . 17035 1 20 . ALA . 17035 1 21 . ARG . 17035 1 22 . SER . 17035 1 23 . GLN . 17035 1 24 . ALA . 17035 1 25 . LYS . 17035 1 26 . ALA . 17035 1 27 . ARG . 17035 1 28 . ILE . 17035 1 29 . GLU . 17035 1 30 . GLN . 17035 1 31 . LEU . 17035 1 32 . ALA . 17035 1 33 . ARG . 17035 1 34 . GLN . 17035 1 35 . ALA . 17035 1 36 . GLU . 17035 1 37 . GLN . 17035 1 38 . ASP . 17035 1 39 . ILE . 17035 1 40 . VAL . 17035 1 41 . THR . 17035 1 42 . PRO . 17035 1 43 . GLU . 17035 1 44 . LEU . 17035 1 45 . VAL . 17035 1 46 . GLU . 17035 1 47 . GLN . 17035 1 48 . ALA . 17035 1 49 . ARG . 17035 1 50 . LEU . 17035 1 51 . GLU . 17035 1 52 . PHE . 17035 1 53 . GLY . 17035 1 54 . GLN . 17035 1 55 . LEU . 17035 1 56 . GLU . 17035 1 57 . HIS . 17035 1 58 . HIS . 17035 1 59 . HIS . 17035 1 60 . HIS . 17035 1 61 . HIS . 17035 1 62 . HIS . 17035 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 17035 1 . ASN 2 2 17035 1 . LEU 3 3 17035 1 . ARG 4 4 17035 1 . TRP 5 5 17035 1 . THR 6 6 17035 1 . SER 7 7 17035 1 . GLU 8 8 17035 1 . ALA 9 9 17035 1 . LYS 10 10 17035 1 . THR 11 11 17035 1 . LYS 12 12 17035 1 . LEU 13 13 17035 1 . LYS 14 14 17035 1 . ASN 15 15 17035 1 . ILE 16 16 17035 1 . PRO 17 17 17035 1 . PHE 18 18 17035 1 . PHE 19 19 17035 1 . ALA 20 20 17035 1 . ARG 21 21 17035 1 . SER 22 22 17035 1 . GLN 23 23 17035 1 . ALA 24 24 17035 1 . LYS 25 25 17035 1 . ALA 26 26 17035 1 . ARG 27 27 17035 1 . ILE 28 28 17035 1 . GLU 29 29 17035 1 . GLN 30 30 17035 1 . LEU 31 31 17035 1 . ALA 32 32 17035 1 . ARG 33 33 17035 1 . GLN 34 34 17035 1 . ALA 35 35 17035 1 . GLU 36 36 17035 1 . GLN 37 37 17035 1 . ASP 38 38 17035 1 . ILE 39 39 17035 1 . VAL 40 40 17035 1 . THR 41 41 17035 1 . PRO 42 42 17035 1 . GLU 43 43 17035 1 . LEU 44 44 17035 1 . VAL 45 45 17035 1 . GLU 46 46 17035 1 . GLN 47 47 17035 1 . ALA 48 48 17035 1 . ARG 49 49 17035 1 . LEU 50 50 17035 1 . GLU 51 51 17035 1 . PHE 52 52 17035 1 . GLY 53 53 17035 1 . GLN 54 54 17035 1 . LEU 55 55 17035 1 . GLU 56 56 17035 1 . HIS 57 57 17035 1 . HIS 58 58 17035 1 . HIS 59 59 17035 1 . HIS 60 60 17035 1 . HIS 61 61 17035 1 . HIS 62 62 17035 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 17035 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $asr4154 . 103690 organism . 'Nostoc sp. PCC 7120' 'Nostoc sp. PCC 7120' . . Bacteria Nostoc . 'Nostoc sp. PCC 7120' . . . . . . . . . . . . . . . asr4154 . . . . . 17035 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 17035 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $asr4154 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) pMGK' . . . . . . . . . . . . . . . 'pET 21-23C' . . . 'C-tag: LEHHHHHH' . . 17035 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 17035 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Hypothetical protein asr4154 from Nostoc sp. PCC7120' '[U-100% 13C; U-100% 15N]' . . 1 $asr4154 . . 0.9 . . mM 0.09 . . . 17035 1 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 17035 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 17035 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 17035 1 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 17035 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 17035 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17035 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17035 1 stop_ save_ save_NC5_sample _Sample.Sf_category sample _Sample.Sf_framecode NC5_sample _Sample.Entry_ID 17035 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Hypothetical protein asr4154 from Nostoc sp. PCC7120' '[U-5% 13C; U-100% 15N]' . . 1 $asr4154 . . 0.82 . . mM 0.08 . . . 17035 2 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 17035 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 17035 2 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 17035 2 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 17035 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 17035 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17035 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17035 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 17035 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Hypothetical protein asr4154 from Nostoc sp. PCC7120' '[U-100% 13C; U-100% 15N]' . . 1 $asr4154 . . 0.9 . . mM 0.09 . . . 17035 3 2 MES 'natural abundance' . . . . . . 20 . . mM 1 . . . 17035 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 5 . . . 17035 3 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM 0.2 . . . 17035 3 5 DTT 'natural abundance' . . . . . . 10 . . mM 0.5 . . . 17035 3 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 17035 3 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17035 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 17035 _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' 0.2 0.02 M 17035 1 pH 6.5 0.1 pH 17035 1 pressure 1 . atm 17035 1 temperature 293 1 K 17035 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17035 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17035 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17035 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17035 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17035 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17035 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17035 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17035 3 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 17035 _Software.ID 4 _Software.Name AutoStruct _Software.Version 2.2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 17035 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17035 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17035 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17035 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17035 5 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17035 _Software.ID 6 _Software.Name CNS _Software.Version 1.2 _Software.Details 'water refinement' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17035 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17035 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17035 _Software.ID 7 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17035 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17035 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 17035 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 17035 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17035 8 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 17035 _Software.ID 9 _Software.Name AutoAssign _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 17035 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17035 9 stop_ save_ save_PDBSTAT _Software.Sf_category software _Software.Sf_framecode PDBSTAT _Software.Entry_ID 17035 _Software.ID 10 _Software.Name PDBStat _Software.Version 5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(PdbStat)-Roberto Tejero and Gaetano T. Montelione' . . 17035 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17035 10 stop_ save_ save_PINE_Server _Software.Sf_category software _Software.Sf_framecode PINE_Server _Software.Entry_ID 17035 _Software.ID 11 _Software.Name PINE _Software.Version 1.0 _Software.Details 'autoassignment server' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, A., Assadi, A., Markley, J. L. & Eghbalnia, H.' . . 17035 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID autoassignment 17035 11 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17035 _Software.ID 12 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17035 12 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17035 12 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17035 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17035 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17035 _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 spectrometer_1 Varian INOVA . 600 . . . 17035 1 2 spectrometer_2 Bruker AvanceIII . 850 . . . 17035 1 3 spectrometer_3 Varian INOVA . 500 . . . 17035 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 17035 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17035 1 2 '2D 1H-13C HSQC_CT' no . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17035 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17035 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17035 1 5 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 6 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 7 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 9 '3D HN(CO)CA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17035 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 12 '3D C(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17035 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 14 '3D HCCH-COSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 15 '3D (H)CCH-TOCSY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 16 '4D CC NOESY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 17 '2D 1H-15N HSQC_swN150ppm' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17035 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17035 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17035 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17035 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17035 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17035 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17035 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 7 $SPARKY . . 17035 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.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 2 2 ASN HA H 1 4.81 0.02 . 1 . . . . 2 ASN HA . 17035 1 2 . 1 1 2 2 ASN HB2 H 1 2.83 0.02 . 2 . . . . 2 ASN HB2 . 17035 1 3 . 1 1 2 2 ASN HB3 H 1 2.69 0.02 . 2 . . . . 2 ASN HB3 . 17035 1 4 . 1 1 2 2 ASN HD21 H 1 7.67 0.02 . 1 . . . . 2 ASN HD21 . 17035 1 5 . 1 1 2 2 ASN HD22 H 1 6.98 0.02 . 1 . . . . 2 ASN HD22 . 17035 1 6 . 1 1 2 2 ASN C C 13 174.4 0.2 . 1 . . . . 2 ASN C . 17035 1 7 . 1 1 2 2 ASN CA C 13 53.1 0.2 . 1 . . . . 2 ASN CA . 17035 1 8 . 1 1 2 2 ASN CB C 13 39.0 0.2 . 1 . . . . 2 ASN CB . 17035 1 9 . 1 1 2 2 ASN CG C 13 176.9 0.2 . 1 . . . . 2 ASN CG . 17035 1 10 . 1 1 2 2 ASN ND2 N 15 113.4 0.2 . 1 . . . . 2 ASN ND2 . 17035 1 11 . 1 1 3 3 LEU H H 1 8.41 0.02 . 1 . . . . 3 LEU H . 17035 1 12 . 1 1 3 3 LEU HA H 1 4.46 0.02 . 1 . . . . 3 LEU HA . 17035 1 13 . 1 1 3 3 LEU HB2 H 1 1.59 0.02 . 2 . . . . 3 LEU HB2 . 17035 1 14 . 1 1 3 3 LEU HB3 H 1 1.25 0.02 . 2 . . . . 3 LEU HB3 . 17035 1 15 . 1 1 3 3 LEU HD11 H 1 0.75 0.02 . 1 . . . . 3 LEU HD1 . 17035 1 16 . 1 1 3 3 LEU HD12 H 1 0.75 0.02 . 1 . . . . 3 LEU HD1 . 17035 1 17 . 1 1 3 3 LEU HD13 H 1 0.75 0.02 . 1 . . . . 3 LEU HD1 . 17035 1 18 . 1 1 3 3 LEU HD21 H 1 0.73 0.02 . 1 . . . . 3 LEU HD2 . 17035 1 19 . 1 1 3 3 LEU HD22 H 1 0.73 0.02 . 1 . . . . 3 LEU HD2 . 17035 1 20 . 1 1 3 3 LEU HD23 H 1 0.73 0.02 . 1 . . . . 3 LEU HD2 . 17035 1 21 . 1 1 3 3 LEU HG H 1 1.53 0.02 . 1 . . . . 3 LEU HG . 17035 1 22 . 1 1 3 3 LEU C C 13 177.0 0.2 . 1 . . . . 3 LEU C . 17035 1 23 . 1 1 3 3 LEU CA C 13 54.9 0.2 . 1 . . . . 3 LEU CA . 17035 1 24 . 1 1 3 3 LEU CB C 13 43.4 0.2 . 1 . . . . 3 LEU CB . 17035 1 25 . 1 1 3 3 LEU CD1 C 13 25.9 0.2 . 1 . . . . 3 LEU CD1 . 17035 1 26 . 1 1 3 3 LEU CD2 C 13 24.6 0.2 . 1 . . . . 3 LEU CD2 . 17035 1 27 . 1 1 3 3 LEU CG C 13 27.2 0.2 . 1 . . . . 3 LEU CG . 17035 1 28 . 1 1 3 3 LEU N N 15 122.8 0.2 . 1 . . . . 3 LEU N . 17035 1 29 . 1 1 4 4 ARG H H 1 8.21 0.02 . 1 . . . . 4 ARG H . 17035 1 30 . 1 1 4 4 ARG HA H 1 4.73 0.02 . 1 . . . . 4 ARG HA . 17035 1 31 . 1 1 4 4 ARG HB2 H 1 1.82 0.02 . 2 . . . . 4 ARG HB2 . 17035 1 32 . 1 1 4 4 ARG HB3 H 1 1.82 0.02 . 2 . . . . 4 ARG HB3 . 17035 1 33 . 1 1 4 4 ARG HD2 H 1 3.20 0.02 . 2 . . . . 4 ARG HD2 . 17035 1 34 . 1 1 4 4 ARG HD3 H 1 3.20 0.02 . 2 . . . . 4 ARG HD3 . 17035 1 35 . 1 1 4 4 ARG HE H 1 7.15 0.02 . 1 . . . . 4 ARG HE . 17035 1 36 . 1 1 4 4 ARG HG2 H 1 1.68 0.02 . 2 . . . . 4 ARG HG2 . 17035 1 37 . 1 1 4 4 ARG HG3 H 1 1.60 0.02 . 2 . . . . 4 ARG HG3 . 17035 1 38 . 1 1 4 4 ARG C C 13 175.2 0.2 . 1 . . . . 4 ARG C . 17035 1 39 . 1 1 4 4 ARG CA C 13 55.3 0.2 . 1 . . . . 4 ARG CA . 17035 1 40 . 1 1 4 4 ARG CB C 13 32.2 0.2 . 1 . . . . 4 ARG CB . 17035 1 41 . 1 1 4 4 ARG CD C 13 43.6 0.2 . 1 . . . . 4 ARG CD . 17035 1 42 . 1 1 4 4 ARG CG C 13 27.5 0.2 . 1 . . . . 4 ARG CG . 17035 1 43 . 1 1 4 4 ARG N N 15 123.0 0.2 . 1 . . . . 4 ARG N . 17035 1 44 . 1 1 4 4 ARG NE N 15 109.5 0.2 . 1 . . . . 4 ARG NE . 17035 1 45 . 1 1 5 5 TRP H H 1 9.25 0.02 . 1 . . . . 5 TRP H . 17035 1 46 . 1 1 5 5 TRP HA H 1 4.66 0.02 . 1 . . . . 5 TRP HA . 17035 1 47 . 1 1 5 5 TRP HB2 H 1 3.12 0.02 . 2 . . . . 5 TRP HB2 . 17035 1 48 . 1 1 5 5 TRP HB3 H 1 2.99 0.02 . 2 . . . . 5 TRP HB3 . 17035 1 49 . 1 1 5 5 TRP HD1 H 1 7.25 0.02 . 1 . . . . 5 TRP HD1 . 17035 1 50 . 1 1 5 5 TRP HE1 H 1 10.10 0.02 . 1 . . . . 5 TRP HE1 . 17035 1 51 . 1 1 5 5 TRP HE3 H 1 7.15 0.02 . 1 . . . . 5 TRP HE3 . 17035 1 52 . 1 1 5 5 TRP HH2 H 1 7.00 0.02 . 1 . . . . 5 TRP HH2 . 17035 1 53 . 1 1 5 5 TRP HZ2 H 1 7.50 0.02 . 1 . . . . 5 TRP HZ2 . 17035 1 54 . 1 1 5 5 TRP HZ3 H 1 6.82 0.02 . 1 . . . . 5 TRP HZ3 . 17035 1 55 . 1 1 5 5 TRP C C 13 176.9 0.2 . 1 . . . . 5 TRP C . 17035 1 56 . 1 1 5 5 TRP CA C 13 57.2 0.2 . 1 . . . . 5 TRP CA . 17035 1 57 . 1 1 5 5 TRP CB C 13 29.8 0.2 . 1 . . . . 5 TRP CB . 17035 1 58 . 1 1 5 5 TRP CD1 C 13 126.6 0.2 . 1 . . . . 5 TRP CD1 . 17035 1 59 . 1 1 5 5 TRP CE3 C 13 120.2 0.2 . 1 . . . . 5 TRP CE3 . 17035 1 60 . 1 1 5 5 TRP CH2 C 13 123.9 0.2 . 1 . . . . 5 TRP CH2 . 17035 1 61 . 1 1 5 5 TRP CZ2 C 13 115.2 0.2 . 1 . . . . 5 TRP CZ2 . 17035 1 62 . 1 1 5 5 TRP CZ3 C 13 122.2 0.2 . 1 . . . . 5 TRP CZ3 . 17035 1 63 . 1 1 5 5 TRP N N 15 124.4 0.2 . 1 . . . . 5 TRP N . 17035 1 64 . 1 1 5 5 TRP NE1 N 15 129.3 0.2 . 1 . . . . 5 TRP NE1 . 17035 1 65 . 1 1 6 6 THR H H 1 7.97 0.02 . 1 . . . . 6 THR H . 17035 1 66 . 1 1 6 6 THR HA H 1 4.57 0.02 . 1 . . . . 6 THR HA . 17035 1 67 . 1 1 6 6 THR HB H 1 4.81 0.02 . 1 . . . . 6 THR HB . 17035 1 68 . 1 1 6 6 THR HG21 H 1 1.36 0.02 . 1 . . . . 6 THR HG2 . 17035 1 69 . 1 1 6 6 THR HG22 H 1 1.36 0.02 . 1 . . . . 6 THR HG2 . 17035 1 70 . 1 1 6 6 THR HG23 H 1 1.36 0.02 . 1 . . . . 6 THR HG2 . 17035 1 71 . 1 1 6 6 THR C C 13 175.8 0.2 . 1 . . . . 6 THR C . 17035 1 72 . 1 1 6 6 THR CA C 13 61.5 0.2 . 1 . . . . 6 THR CA . 17035 1 73 . 1 1 6 6 THR CB C 13 71.2 0.2 . 1 . . . . 6 THR CB . 17035 1 74 . 1 1 6 6 THR CG2 C 13 22.3 0.2 . 1 . . . . 6 THR CG2 . 17035 1 75 . 1 1 6 6 THR N N 15 113.1 0.2 . 1 . . . . 6 THR N . 17035 1 76 . 1 1 7 7 SER H H 1 9.29 0.02 . 1 . . . . 7 SER H . 17035 1 77 . 1 1 7 7 SER HA H 1 3.98 0.02 . 1 . . . . 7 SER HA . 17035 1 78 . 1 1 7 7 SER HB2 H 1 4.13 0.02 . 2 . . . . 7 SER HB2 . 17035 1 79 . 1 1 7 7 SER HB3 H 1 4.13 0.02 . 2 . . . . 7 SER HB3 . 17035 1 80 . 1 1 7 7 SER C C 13 177.7 0.2 . 1 . . . . 7 SER C . 17035 1 81 . 1 1 7 7 SER CA C 13 62.5 0.2 . 1 . . . . 7 SER CA . 17035 1 82 . 1 1 7 7 SER CB C 13 62.2 0.2 . 1 . . . . 7 SER CB . 17035 1 83 . 1 1 7 7 SER N N 15 118.6 0.2 . 1 . . . . 7 SER N . 17035 1 84 . 1 1 8 8 GLU H H 1 9.13 0.02 . 1 . . . . 8 GLU H . 17035 1 85 . 1 1 8 8 GLU HA H 1 4.14 0.02 . 1 . . . . 8 GLU HA . 17035 1 86 . 1 1 8 8 GLU HB2 H 1 2.05 0.02 . 2 . . . . 8 GLU HB2 . 17035 1 87 . 1 1 8 8 GLU HB3 H 1 1.89 0.02 . 2 . . . . 8 GLU HB3 . 17035 1 88 . 1 1 8 8 GLU HG2 H 1 2.42 0.02 . 2 . . . . 8 GLU HG2 . 17035 1 89 . 1 1 8 8 GLU HG3 H 1 2.35 0.02 . 2 . . . . 8 GLU HG3 . 17035 1 90 . 1 1 8 8 GLU C C 13 179.3 0.2 . 1 . . . . 8 GLU C . 17035 1 91 . 1 1 8 8 GLU CA C 13 59.9 0.2 . 1 . . . . 8 GLU CA . 17035 1 92 . 1 1 8 8 GLU CB C 13 29.2 0.2 . 1 . . . . 8 GLU CB . 17035 1 93 . 1 1 8 8 GLU CG C 13 37.0 0.2 . 1 . . . . 8 GLU CG . 17035 1 94 . 1 1 8 8 GLU N N 15 120.4 0.2 . 1 . . . . 8 GLU N . 17035 1 95 . 1 1 9 9 ALA H H 1 7.88 0.02 . 1 . . . . 9 ALA H . 17035 1 96 . 1 1 9 9 ALA HA H 1 3.84 0.02 . 1 . . . . 9 ALA HA . 17035 1 97 . 1 1 9 9 ALA HB1 H 1 1.37 0.02 . 1 . . . . 9 ALA HB . 17035 1 98 . 1 1 9 9 ALA HB2 H 1 1.37 0.02 . 1 . . . . 9 ALA HB . 17035 1 99 . 1 1 9 9 ALA HB3 H 1 1.37 0.02 . 1 . . . . 9 ALA HB . 17035 1 100 . 1 1 9 9 ALA C C 13 179.1 0.2 . 1 . . . . 9 ALA C . 17035 1 101 . 1 1 9 9 ALA CA C 13 56.0 0.2 . 1 . . . . 9 ALA CA . 17035 1 102 . 1 1 9 9 ALA CB C 13 19.4 0.2 . 1 . . . . 9 ALA CB . 17035 1 103 . 1 1 9 9 ALA N N 15 122.0 0.2 . 1 . . . . 9 ALA N . 17035 1 104 . 1 1 10 10 LYS H H 1 8.26 0.02 . 1 . . . . 10 LYS H . 17035 1 105 . 1 1 10 10 LYS HA H 1 3.91 0.02 . 1 . . . . 10 LYS HA . 17035 1 106 . 1 1 10 10 LYS HB2 H 1 2.07 0.02 . 2 . . . . 10 LYS HB2 . 17035 1 107 . 1 1 10 10 LYS HB3 H 1 1.82 0.02 . 2 . . . . 10 LYS HB3 . 17035 1 108 . 1 1 10 10 LYS HD2 H 1 1.58 0.02 . 2 . . . . 10 LYS HD2 . 17035 1 109 . 1 1 10 10 LYS HD3 H 1 1.58 0.02 . 2 . . . . 10 LYS HD3 . 17035 1 110 . 1 1 10 10 LYS HE2 H 1 2.84 0.02 . 2 . . . . 10 LYS HE2 . 17035 1 111 . 1 1 10 10 LYS HE3 H 1 2.76 0.02 . 2 . . . . 10 LYS HE3 . 17035 1 112 . 1 1 10 10 LYS HG2 H 1 1.77 0.02 . 2 . . . . 10 LYS HG2 . 17035 1 113 . 1 1 10 10 LYS HG3 H 1 1.23 0.02 . 2 . . . . 10 LYS HG3 . 17035 1 114 . 1 1 10 10 LYS C C 13 179.8 0.2 . 1 . . . . 10 LYS C . 17035 1 115 . 1 1 10 10 LYS CA C 13 60.9 0.2 . 1 . . . . 10 LYS CA . 17035 1 116 . 1 1 10 10 LYS CB C 13 32.2 0.2 . 1 . . . . 10 LYS CB . 17035 1 117 . 1 1 10 10 LYS CD C 13 29.6 0.2 . 1 . . . . 10 LYS CD . 17035 1 118 . 1 1 10 10 LYS CE C 13 41.8 0.2 . 1 . . . . 10 LYS CE . 17035 1 119 . 1 1 10 10 LYS CG C 13 26.4 0.2 . 1 . . . . 10 LYS CG . 17035 1 120 . 1 1 10 10 LYS N N 15 117.2 0.2 . 1 . . . . 10 LYS N . 17035 1 121 . 1 1 11 11 THR H H 1 8.23 0.02 . 1 . . . . 11 THR H . 17035 1 122 . 1 1 11 11 THR HA H 1 3.82 0.02 . 1 . . . . 11 THR HA . 17035 1 123 . 1 1 11 11 THR HB H 1 4.25 0.02 . 1 . . . . 11 THR HB . 17035 1 124 . 1 1 11 11 THR HG21 H 1 1.20 0.02 . 1 . . . . 11 THR HG2 . 17035 1 125 . 1 1 11 11 THR HG22 H 1 1.20 0.02 . 1 . . . . 11 THR HG2 . 17035 1 126 . 1 1 11 11 THR HG23 H 1 1.20 0.02 . 1 . . . . 11 THR HG2 . 17035 1 127 . 1 1 11 11 THR C C 13 176.5 0.2 . 1 . . . . 11 THR C . 17035 1 128 . 1 1 11 11 THR CA C 13 66.8 0.2 . 1 . . . . 11 THR CA . 17035 1 129 . 1 1 11 11 THR CB C 13 68.6 0.2 . 1 . . . . 11 THR CB . 17035 1 130 . 1 1 11 11 THR CG2 C 13 22.2 0.2 . 1 . . . . 11 THR CG2 . 17035 1 131 . 1 1 11 11 THR N N 15 117.1 0.2 . 1 . . . . 11 THR N . 17035 1 132 . 1 1 12 12 LYS H H 1 7.88 0.02 . 1 . . . . 12 LYS H . 17035 1 133 . 1 1 12 12 LYS HA H 1 4.07 0.02 . 1 . . . . 12 LYS HA . 17035 1 134 . 1 1 12 12 LYS HB2 H 1 1.99 0.02 . 2 . . . . 12 LYS HB2 . 17035 1 135 . 1 1 12 12 LYS HB3 H 1 1.83 0.02 . 2 . . . . 12 LYS HB3 . 17035 1 136 . 1 1 12 12 LYS HD2 H 1 1.64 0.02 . 2 . . . . 12 LYS HD2 . 17035 1 137 . 1 1 12 12 LYS HD3 H 1 1.64 0.02 . 2 . . . . 12 LYS HD3 . 17035 1 138 . 1 1 12 12 LYS HE2 H 1 2.93 0.02 . 2 . . . . 12 LYS HE2 . 17035 1 139 . 1 1 12 12 LYS HE3 H 1 2.93 0.02 . 2 . . . . 12 LYS HE3 . 17035 1 140 . 1 1 12 12 LYS HG2 H 1 1.62 0.02 . 2 . . . . 12 LYS HG2 . 17035 1 141 . 1 1 12 12 LYS HG3 H 1 1.62 0.02 . 2 . . . . 12 LYS HG3 . 17035 1 142 . 1 1 12 12 LYS C C 13 179.5 0.2 . 1 . . . . 12 LYS C . 17035 1 143 . 1 1 12 12 LYS CA C 13 58.9 0.2 . 1 . . . . 12 LYS CA . 17035 1 144 . 1 1 12 12 LYS CB C 13 32.5 0.2 . 1 . . . . 12 LYS CB . 17035 1 145 . 1 1 12 12 LYS CD C 13 28.7 0.2 . 1 . . . . 12 LYS CD . 17035 1 146 . 1 1 12 12 LYS CE C 13 42.0 0.2 . 1 . . . . 12 LYS CE . 17035 1 147 . 1 1 12 12 LYS CG C 13 25.3 0.2 . 1 . . . . 12 LYS CG . 17035 1 148 . 1 1 12 12 LYS N N 15 120.5 0.2 . 1 . . . . 12 LYS N . 17035 1 149 . 1 1 13 13 LEU H H 1 8.07 0.02 . 1 . . . . 13 LEU H . 17035 1 150 . 1 1 13 13 LEU HA H 1 3.94 0.02 . 1 . . . . 13 LEU HA . 17035 1 151 . 1 1 13 13 LEU HB2 H 1 1.94 0.02 . 2 . . . . 13 LEU HB2 . 17035 1 152 . 1 1 13 13 LEU HB3 H 1 1.64 0.02 . 2 . . . . 13 LEU HB3 . 17035 1 153 . 1 1 13 13 LEU HD11 H 1 0.88 0.02 . 1 . . . . 13 LEU HD1 . 17035 1 154 . 1 1 13 13 LEU HD12 H 1 0.88 0.02 . 1 . . . . 13 LEU HD1 . 17035 1 155 . 1 1 13 13 LEU HD13 H 1 0.88 0.02 . 1 . . . . 13 LEU HD1 . 17035 1 156 . 1 1 13 13 LEU HD21 H 1 0.54 0.02 . 1 . . . . 13 LEU HD2 . 17035 1 157 . 1 1 13 13 LEU HD22 H 1 0.54 0.02 . 1 . . . . 13 LEU HD2 . 17035 1 158 . 1 1 13 13 LEU HD23 H 1 0.54 0.02 . 1 . . . . 13 LEU HD2 . 17035 1 159 . 1 1 13 13 LEU HG H 1 1.52 0.02 . 1 . . . . 13 LEU HG . 17035 1 160 . 1 1 13 13 LEU C C 13 177.9 0.2 . 1 . . . . 13 LEU C . 17035 1 161 . 1 1 13 13 LEU CA C 13 57.8 0.2 . 1 . . . . 13 LEU CA . 17035 1 162 . 1 1 13 13 LEU CB C 13 42.0 0.2 . 1 . . . . 13 LEU CB . 17035 1 163 . 1 1 13 13 LEU CD1 C 13 23.9 0.2 . 1 . . . . 13 LEU CD1 . 17035 1 164 . 1 1 13 13 LEU CD2 C 13 25.3 0.2 . 1 . . . . 13 LEU CD2 . 17035 1 165 . 1 1 13 13 LEU CG C 13 26.7 0.2 . 1 . . . . 13 LEU CG . 17035 1 166 . 1 1 13 13 LEU N N 15 121.3 0.2 . 1 . . . . 13 LEU N . 17035 1 167 . 1 1 14 14 LYS H H 1 7.38 0.02 . 1 . . . . 14 LYS H . 17035 1 168 . 1 1 14 14 LYS HA H 1 3.80 0.02 . 1 . . . . 14 LYS HA . 17035 1 169 . 1 1 14 14 LYS HB2 H 1 1.87 0.02 . 2 . . . . 14 LYS HB2 . 17035 1 170 . 1 1 14 14 LYS HB3 H 1 1.87 0.02 . 2 . . . . 14 LYS HB3 . 17035 1 171 . 1 1 14 14 LYS HD2 H 1 1.64 0.02 . 2 . . . . 14 LYS HD2 . 17035 1 172 . 1 1 14 14 LYS HD3 H 1 1.64 0.02 . 2 . . . . 14 LYS HD3 . 17035 1 173 . 1 1 14 14 LYS HE2 H 1 2.92 0.02 . 2 . . . . 14 LYS HE2 . 17035 1 174 . 1 1 14 14 LYS HE3 H 1 2.92 0.02 . 2 . . . . 14 LYS HE3 . 17035 1 175 . 1 1 14 14 LYS HG2 H 1 1.56 0.02 . 2 . . . . 14 LYS HG2 . 17035 1 176 . 1 1 14 14 LYS HG3 H 1 1.42 0.02 . 2 . . . . 14 LYS HG3 . 17035 1 177 . 1 1 14 14 LYS C C 13 176.3 0.2 . 1 . . . . 14 LYS C . 17035 1 178 . 1 1 14 14 LYS CA C 13 58.4 0.2 . 1 . . . . 14 LYS CA . 17035 1 179 . 1 1 14 14 LYS CB C 13 31.6 0.2 . 1 . . . . 14 LYS CB . 17035 1 180 . 1 1 14 14 LYS CD C 13 29.3 0.2 . 1 . . . . 14 LYS CD . 17035 1 181 . 1 1 14 14 LYS CE C 13 42.0 0.2 . 1 . . . . 14 LYS CE . 17035 1 182 . 1 1 14 14 LYS CG C 13 25.6 0.2 . 1 . . . . 14 LYS CG . 17035 1 183 . 1 1 14 14 LYS N N 15 115.4 0.2 . 1 . . . . 14 LYS N . 17035 1 184 . 1 1 15 15 ASN H H 1 7.37 0.02 . 1 . . . . 15 ASN H . 17035 1 185 . 1 1 15 15 ASN HA H 1 4.59 0.02 . 1 . . . . 15 ASN HA . 17035 1 186 . 1 1 15 15 ASN HB2 H 1 2.91 0.02 . 2 . . . . 15 ASN HB2 . 17035 1 187 . 1 1 15 15 ASN HB3 H 1 2.76 0.02 . 2 . . . . 15 ASN HB3 . 17035 1 188 . 1 1 15 15 ASN HD21 H 1 7.56 0.02 . 1 . . . . 15 ASN HD21 . 17035 1 189 . 1 1 15 15 ASN HD22 H 1 7.01 0.02 . 1 . . . . 15 ASN HD22 . 17035 1 190 . 1 1 15 15 ASN C C 13 175.9 0.2 . 1 . . . . 15 ASN C . 17035 1 191 . 1 1 15 15 ASN CA C 13 53.6 0.2 . 1 . . . . 15 ASN CA . 17035 1 192 . 1 1 15 15 ASN CB C 13 39.0 0.2 . 1 . . . . 15 ASN CB . 17035 1 193 . 1 1 15 15 ASN CG C 13 176.9 0.2 . 1 . . . . 15 ASN CG . 17035 1 194 . 1 1 15 15 ASN N N 15 114.2 0.2 . 1 . . . . 15 ASN N . 17035 1 195 . 1 1 15 15 ASN ND2 N 15 112.4 0.2 . 1 . . . . 15 ASN ND2 . 17035 1 196 . 1 1 16 16 ILE H H 1 7.68 0.02 . 1 . . . . 16 ILE H . 17035 1 197 . 1 1 16 16 ILE HA H 1 4.18 0.02 . 1 . . . . 16 ILE HA . 17035 1 198 . 1 1 16 16 ILE HB H 1 2.02 0.02 . 1 . . . . 16 ILE HB . 17035 1 199 . 1 1 16 16 ILE HD11 H 1 0.72 0.02 . 1 . . . . 16 ILE HD1 . 17035 1 200 . 1 1 16 16 ILE HD12 H 1 0.72 0.02 . 1 . . . . 16 ILE HD1 . 17035 1 201 . 1 1 16 16 ILE HD13 H 1 0.72 0.02 . 1 . . . . 16 ILE HD1 . 17035 1 202 . 1 1 16 16 ILE HG12 H 1 1.74 0.02 . 2 . . . . 16 ILE HG12 . 17035 1 203 . 1 1 16 16 ILE HG13 H 1 1.01 0.02 . 2 . . . . 16 ILE HG13 . 17035 1 204 . 1 1 16 16 ILE HG21 H 1 0.66 0.02 . 1 . . . . 16 ILE HG2 . 17035 1 205 . 1 1 16 16 ILE HG22 H 1 0.66 0.02 . 1 . . . . 16 ILE HG2 . 17035 1 206 . 1 1 16 16 ILE HG23 H 1 0.66 0.02 . 1 . . . . 16 ILE HG2 . 17035 1 207 . 1 1 16 16 ILE CA C 13 59.3 0.2 . 1 . . . . 16 ILE CA . 17035 1 208 . 1 1 16 16 ILE CB C 13 38.1 0.2 . 1 . . . . 16 ILE CB . 17035 1 209 . 1 1 16 16 ILE CD1 C 13 12.9 0.2 . 1 . . . . 16 ILE CD1 . 17035 1 210 . 1 1 16 16 ILE CG1 C 13 28.5 0.2 . 1 . . . . 16 ILE CG1 . 17035 1 211 . 1 1 16 16 ILE CG2 C 13 15.5 0.2 . 1 . . . . 16 ILE CG2 . 17035 1 212 . 1 1 16 16 ILE N N 15 124.4 0.2 . 1 . . . . 16 ILE N . 17035 1 213 . 1 1 17 17 PRO HA H 1 4.28 0.02 . 1 . . . . 17 PRO HA . 17035 1 214 . 1 1 17 17 PRO HB2 H 1 2.29 0.02 . 2 . . . . 17 PRO HB2 . 17035 1 215 . 1 1 17 17 PRO HB3 H 1 1.36 0.02 . 2 . . . . 17 PRO HB3 . 17035 1 216 . 1 1 17 17 PRO HD2 H 1 3.85 0.02 . 2 . . . . 17 PRO HD2 . 17035 1 217 . 1 1 17 17 PRO HD3 H 1 3.35 0.02 . 2 . . . . 17 PRO HD3 . 17035 1 218 . 1 1 17 17 PRO HG2 H 1 1.99 0.02 . 2 . . . . 17 PRO HG2 . 17035 1 219 . 1 1 17 17 PRO HG3 H 1 1.86 0.02 . 2 . . . . 17 PRO HG3 . 17035 1 220 . 1 1 17 17 PRO C C 13 177.3 0.2 . 1 . . . . 17 PRO C . 17035 1 221 . 1 1 17 17 PRO CA C 13 63.3 0.2 . 1 . . . . 17 PRO CA . 17035 1 222 . 1 1 17 17 PRO CB C 13 32.7 0.2 . 1 . . . . 17 PRO CB . 17035 1 223 . 1 1 17 17 PRO CD C 13 51.2 0.2 . 1 . . . . 17 PRO CD . 17035 1 224 . 1 1 17 17 PRO CG C 13 27.9 0.2 . 1 . . . . 17 PRO CG . 17035 1 225 . 1 1 18 18 PHE H H 1 8.83 0.02 . 1 . . . . 18 PHE H . 17035 1 226 . 1 1 18 18 PHE HA H 1 3.80 0.02 . 1 . . . . 18 PHE HA . 17035 1 227 . 1 1 18 18 PHE HB2 H 1 3.20 0.02 . 2 . . . . 18 PHE HB2 . 17035 1 228 . 1 1 18 18 PHE HB3 H 1 3.09 0.02 . 2 . . . . 18 PHE HB3 . 17035 1 229 . 1 1 18 18 PHE HD1 H 1 7.35 0.02 . 3 . . . . 18 PHE HD1 . 17035 1 230 . 1 1 18 18 PHE HD2 H 1 7.35 0.02 . 3 . . . . 18 PHE HD2 . 17035 1 231 . 1 1 18 18 PHE HE1 H 1 7.13 0.02 . 3 . . . . 18 PHE HE1 . 17035 1 232 . 1 1 18 18 PHE HE2 H 1 7.13 0.02 . 3 . . . . 18 PHE HE2 . 17035 1 233 . 1 1 18 18 PHE C C 13 177.3 0.2 . 1 . . . . 18 PHE C . 17035 1 234 . 1 1 18 18 PHE CA C 13 62.0 0.2 . 1 . . . . 18 PHE CA . 17035 1 235 . 1 1 18 18 PHE CB C 13 39.3 0.2 . 1 . . . . 18 PHE CB . 17035 1 236 . 1 1 18 18 PHE CD1 C 13 131.5 0.2 . 3 . . . . 18 PHE CD1 . 17035 1 237 . 1 1 18 18 PHE CD2 C 13 131.5 0.2 . 3 . . . . 18 PHE CD2 . 17035 1 238 . 1 1 18 18 PHE CE1 C 13 131.5 0.2 . 3 . . . . 18 PHE CE1 . 17035 1 239 . 1 1 18 18 PHE CE2 C 13 131.5 0.2 . 3 . . . . 18 PHE CE2 . 17035 1 240 . 1 1 18 18 PHE N N 15 122.6 0.2 . 1 . . . . 18 PHE N . 17035 1 241 . 1 1 19 19 PHE H H 1 7.82 0.02 . 1 . . . . 19 PHE H . 17035 1 242 . 1 1 19 19 PHE HA H 1 4.27 0.02 . 1 . . . . 19 PHE HA . 17035 1 243 . 1 1 19 19 PHE HB2 H 1 3.22 0.02 . 2 . . . . 19 PHE HB2 . 17035 1 244 . 1 1 19 19 PHE HB3 H 1 2.95 0.02 . 2 . . . . 19 PHE HB3 . 17035 1 245 . 1 1 19 19 PHE HD1 H 1 7.37 0.02 . 3 . . . . 19 PHE HD1 . 17035 1 246 . 1 1 19 19 PHE HD2 H 1 7.37 0.02 . 3 . . . . 19 PHE HD2 . 17035 1 247 . 1 1 19 19 PHE HE1 H 1 7.18 0.02 . 3 . . . . 19 PHE HE1 . 17035 1 248 . 1 1 19 19 PHE HE2 H 1 7.18 0.02 . 3 . . . . 19 PHE HE2 . 17035 1 249 . 1 1 19 19 PHE C C 13 175.2 0.2 . 1 . . . . 19 PHE C . 17035 1 250 . 1 1 19 19 PHE CA C 13 59.1 0.2 . 1 . . . . 19 PHE CA . 17035 1 251 . 1 1 19 19 PHE CB C 13 37.5 0.2 . 1 . . . . 19 PHE CB . 17035 1 252 . 1 1 19 19 PHE CD1 C 13 131.6 0.2 . 3 . . . . 19 PHE CD1 . 17035 1 253 . 1 1 19 19 PHE CD2 C 13 131.6 0.2 . 3 . . . . 19 PHE CD2 . 17035 1 254 . 1 1 19 19 PHE CE1 C 13 131.7 0.2 . 3 . . . . 19 PHE CE1 . 17035 1 255 . 1 1 19 19 PHE CE2 C 13 131.7 0.2 . 3 . . . . 19 PHE CE2 . 17035 1 256 . 1 1 19 19 PHE N N 15 114.9 0.2 . 1 . . . . 19 PHE N . 17035 1 257 . 1 1 20 20 ALA H H 1 7.11 0.02 . 1 . . . . 20 ALA H . 17035 1 258 . 1 1 20 20 ALA HA H 1 4.47 0.02 . 1 . . . . 20 ALA HA . 17035 1 259 . 1 1 20 20 ALA HB1 H 1 0.82 0.02 . 1 . . . . 20 ALA HB . 17035 1 260 . 1 1 20 20 ALA HB2 H 1 0.82 0.02 . 1 . . . . 20 ALA HB . 17035 1 261 . 1 1 20 20 ALA HB3 H 1 0.82 0.02 . 1 . . . . 20 ALA HB . 17035 1 262 . 1 1 20 20 ALA C C 13 177.5 0.2 . 1 . . . . 20 ALA C . 17035 1 263 . 1 1 20 20 ALA CA C 13 51.1 0.2 . 1 . . . . 20 ALA CA . 17035 1 264 . 1 1 20 20 ALA CB C 13 20.2 0.2 . 1 . . . . 20 ALA CB . 17035 1 265 . 1 1 20 20 ALA N N 15 122.5 0.2 . 1 . . . . 20 ALA N . 17035 1 266 . 1 1 21 21 ARG H H 1 7.30 0.02 . 1 . . . . 21 ARG H . 17035 1 267 . 1 1 21 21 ARG HA H 1 3.43 0.02 . 1 . . . . 21 ARG HA . 17035 1 268 . 1 1 21 21 ARG HB2 H 1 1.77 0.02 . 2 . . . . 21 ARG HB2 . 17035 1 269 . 1 1 21 21 ARG HB3 H 1 1.55 0.02 . 2 . . . . 21 ARG HB3 . 17035 1 270 . 1 1 21 21 ARG HD2 H 1 3.06 0.02 . 2 . . . . 21 ARG HD2 . 17035 1 271 . 1 1 21 21 ARG HD3 H 1 3.06 0.02 . 2 . . . . 21 ARG HD3 . 17035 1 272 . 1 1 21 21 ARG HE H 1 6.77 0.02 . 1 . . . . 21 ARG HE . 17035 1 273 . 1 1 21 21 ARG HG2 H 1 1.51 0.02 . 2 . . . . 21 ARG HG2 . 17035 1 274 . 1 1 21 21 ARG HG3 H 1 1.51 0.02 . 2 . . . . 21 ARG HG3 . 17035 1 275 . 1 1 21 21 ARG C C 13 177.5 0.2 . 1 . . . . 21 ARG C . 17035 1 276 . 1 1 21 21 ARG CA C 13 61.3 0.2 . 1 . . . . 21 ARG CA . 17035 1 277 . 1 1 21 21 ARG CB C 13 30.8 0.2 . 1 . . . . 21 ARG CB . 17035 1 278 . 1 1 21 21 ARG CD C 13 44.2 0.2 . 1 . . . . 21 ARG CD . 17035 1 279 . 1 1 21 21 ARG CG C 13 27.8 0.2 . 1 . . . . 21 ARG CG . 17035 1 280 . 1 1 21 21 ARG N N 15 121.5 0.2 . 1 . . . . 21 ARG N . 17035 1 281 . 1 1 21 21 ARG NE N 15 109.6 0.2 . 1 . . . . 21 ARG NE . 17035 1 282 . 1 1 22 22 SER H H 1 8.56 0.02 . 1 . . . . 22 SER H . 17035 1 283 . 1 1 22 22 SER HA H 1 4.10 0.02 . 1 . . . . 22 SER HA . 17035 1 284 . 1 1 22 22 SER HB2 H 1 3.80 0.02 . 2 . . . . 22 SER HB2 . 17035 1 285 . 1 1 22 22 SER HB3 H 1 3.80 0.02 . 2 . . . . 22 SER HB3 . 17035 1 286 . 1 1 22 22 SER C C 13 177.8 0.2 . 1 . . . . 22 SER C . 17035 1 287 . 1 1 22 22 SER CA C 13 62.0 0.2 . 1 . . . . 22 SER CA . 17035 1 288 . 1 1 22 22 SER CB C 13 62.0 0.2 . 1 . . . . 22 SER CB . 17035 1 289 . 1 1 22 22 SER N N 15 114.9 0.2 . 1 . . . . 22 SER N . 17035 1 290 . 1 1 23 23 GLN H H 1 8.35 0.02 . 1 . . . . 23 GLN H . 17035 1 291 . 1 1 23 23 GLN HA H 1 4.08 0.02 . 1 . . . . 23 GLN HA . 17035 1 292 . 1 1 23 23 GLN HB2 H 1 2.02 0.02 . 2 . . . . 23 GLN HB2 . 17035 1 293 . 1 1 23 23 GLN HB3 H 1 2.02 0.02 . 2 . . . . 23 GLN HB3 . 17035 1 294 . 1 1 23 23 GLN HE21 H 1 7.54 0.02 . 1 . . . . 23 GLN HE21 . 17035 1 295 . 1 1 23 23 GLN HE22 H 1 6.88 0.02 . 1 . . . . 23 GLN HE22 . 17035 1 296 . 1 1 23 23 GLN HG2 H 1 2.40 0.02 . 2 . . . . 23 GLN HG2 . 17035 1 297 . 1 1 23 23 GLN HG3 H 1 2.40 0.02 . 2 . . . . 23 GLN HG3 . 17035 1 298 . 1 1 23 23 GLN C C 13 178.9 0.2 . 1 . . . . 23 GLN C . 17035 1 299 . 1 1 23 23 GLN CA C 13 58.8 0.2 . 1 . . . . 23 GLN CA . 17035 1 300 . 1 1 23 23 GLN CB C 13 28.2 0.2 . 1 . . . . 23 GLN CB . 17035 1 301 . 1 1 23 23 GLN CD C 13 180.2 0.2 . 1 . . . . 23 GLN CD . 17035 1 302 . 1 1 23 23 GLN CG C 13 34.3 0.2 . 1 . . . . 23 GLN CG . 17035 1 303 . 1 1 23 23 GLN N N 15 123.5 0.2 . 1 . . . . 23 GLN N . 17035 1 304 . 1 1 23 23 GLN NE2 N 15 111.4 0.2 . 1 . . . . 23 GLN NE2 . 17035 1 305 . 1 1 24 24 ALA H H 1 8.24 0.02 . 1 . . . . 24 ALA H . 17035 1 306 . 1 1 24 24 ALA HA H 1 3.90 0.02 . 1 . . . . 24 ALA HA . 17035 1 307 . 1 1 24 24 ALA HB1 H 1 1.15 0.02 . 1 . . . . 24 ALA HB . 17035 1 308 . 1 1 24 24 ALA HB2 H 1 1.15 0.02 . 1 . . . . 24 ALA HB . 17035 1 309 . 1 1 24 24 ALA HB3 H 1 1.15 0.02 . 1 . . . . 24 ALA HB . 17035 1 310 . 1 1 24 24 ALA C C 13 178.7 0.2 . 1 . . . . 24 ALA C . 17035 1 311 . 1 1 24 24 ALA CA C 13 55.4 0.2 . 1 . . . . 24 ALA CA . 17035 1 312 . 1 1 24 24 ALA CB C 13 18.1 0.2 . 1 . . . . 24 ALA CB . 17035 1 313 . 1 1 24 24 ALA N N 15 122.5 0.2 . 1 . . . . 24 ALA N . 17035 1 314 . 1 1 25 25 LYS H H 1 8.64 0.02 . 1 . . . . 25 LYS H . 17035 1 315 . 1 1 25 25 LYS HA H 1 3.92 0.02 . 1 . . . . 25 LYS HA . 17035 1 316 . 1 1 25 25 LYS HB2 H 1 1.98 0.02 . 2 . . . . 25 LYS HB2 . 17035 1 317 . 1 1 25 25 LYS HB3 H 1 1.84 0.02 . 2 . . . . 25 LYS HB3 . 17035 1 318 . 1 1 25 25 LYS HD2 H 1 1.49 0.02 . 2 . . . . 25 LYS HD2 . 17035 1 319 . 1 1 25 25 LYS HD3 H 1 1.35 0.02 . 2 . . . . 25 LYS HD3 . 17035 1 320 . 1 1 25 25 LYS HE2 H 1 2.57 0.02 . 2 . . . . 25 LYS HE2 . 17035 1 321 . 1 1 25 25 LYS HE3 H 1 2.49 0.02 . 2 . . . . 25 LYS HE3 . 17035 1 322 . 1 1 25 25 LYS HG2 H 1 1.39 0.02 . 2 . . . . 25 LYS HG2 . 17035 1 323 . 1 1 25 25 LYS HG3 H 1 1.39 0.02 . 2 . . . . 25 LYS HG3 . 17035 1 324 . 1 1 25 25 LYS C C 13 177.7 0.2 . 1 . . . . 25 LYS C . 17035 1 325 . 1 1 25 25 LYS CA C 13 61.3 0.2 . 1 . . . . 25 LYS CA . 17035 1 326 . 1 1 25 25 LYS CB C 13 32.7 0.2 . 1 . . . . 25 LYS CB . 17035 1 327 . 1 1 25 25 LYS CD C 13 29.7 0.2 . 1 . . . . 25 LYS CD . 17035 1 328 . 1 1 25 25 LYS CE C 13 42.0 0.2 . 1 . . . . 25 LYS CE . 17035 1 329 . 1 1 25 25 LYS CG C 13 25.8 0.2 . 1 . . . . 25 LYS CG . 17035 1 330 . 1 1 25 25 LYS N N 15 118.5 0.2 . 1 . . . . 25 LYS N . 17035 1 331 . 1 1 26 26 ALA H H 1 7.46 0.02 . 1 . . . . 26 ALA H . 17035 1 332 . 1 1 26 26 ALA HA H 1 4.26 0.02 . 1 . . . . 26 ALA HA . 17035 1 333 . 1 1 26 26 ALA HB1 H 1 1.50 0.02 . 1 . . . . 26 ALA HB . 17035 1 334 . 1 1 26 26 ALA HB2 H 1 1.50 0.02 . 1 . . . . 26 ALA HB . 17035 1 335 . 1 1 26 26 ALA HB3 H 1 1.50 0.02 . 1 . . . . 26 ALA HB . 17035 1 336 . 1 1 26 26 ALA C C 13 180.8 0.2 . 1 . . . . 26 ALA C . 17035 1 337 . 1 1 26 26 ALA CA C 13 55.1 0.2 . 1 . . . . 26 ALA CA . 17035 1 338 . 1 1 26 26 ALA CB C 13 17.9 0.2 . 1 . . . . 26 ALA CB . 17035 1 339 . 1 1 26 26 ALA N N 15 118.8 0.2 . 1 . . . . 26 ALA N . 17035 1 340 . 1 1 27 27 ARG H H 1 7.93 0.02 . 1 . . . . 27 ARG H . 17035 1 341 . 1 1 27 27 ARG HA H 1 4.19 0.02 . 1 . . . . 27 ARG HA . 17035 1 342 . 1 1 27 27 ARG HB2 H 1 2.20 0.02 . 2 . . . . 27 ARG HB2 . 17035 1 343 . 1 1 27 27 ARG HB3 H 1 2.11 0.02 . 2 . . . . 27 ARG HB3 . 17035 1 344 . 1 1 27 27 ARG HD2 H 1 3.47 0.02 . 2 . . . . 27 ARG HD2 . 17035 1 345 . 1 1 27 27 ARG HD3 H 1 3.03 0.02 . 2 . . . . 27 ARG HD3 . 17035 1 346 . 1 1 27 27 ARG HE H 1 8.86 0.02 . 1 . . . . 27 ARG HE . 17035 1 347 . 1 1 27 27 ARG HG2 H 1 1.95 0.02 . 2 . . . . 27 ARG HG2 . 17035 1 348 . 1 1 27 27 ARG HG3 H 1 1.52 0.02 . 2 . . . . 27 ARG HG3 . 17035 1 349 . 1 1 27 27 ARG C C 13 177.9 0.2 . 1 . . . . 27 ARG C . 17035 1 350 . 1 1 27 27 ARG CA C 13 58.0 0.2 . 1 . . . . 27 ARG CA . 17035 1 351 . 1 1 27 27 ARG CB C 13 29.7 0.2 . 1 . . . . 27 ARG CB . 17035 1 352 . 1 1 27 27 ARG CD C 13 42.6 0.2 . 1 . . . . 27 ARG CD . 17035 1 353 . 1 1 27 27 ARG CG C 13 26.4 0.2 . 1 . . . . 27 ARG CG . 17035 1 354 . 1 1 27 27 ARG N N 15 120.2 0.2 . 1 . . . . 27 ARG N . 17035 1 355 . 1 1 27 27 ARG NE N 15 111.5 0.2 . 1 . . . . 27 ARG NE . 17035 1 356 . 1 1 28 28 ILE H H 1 8.95 0.02 . 1 . . . . 28 ILE H . 17035 1 357 . 1 1 28 28 ILE HA H 1 3.39 0.02 . 1 . . . . 28 ILE HA . 17035 1 358 . 1 1 28 28 ILE HB H 1 2.03 0.02 . 1 . . . . 28 ILE HB . 17035 1 359 . 1 1 28 28 ILE HD11 H 1 0.97 0.02 . 1 . . . . 28 ILE HD1 . 17035 1 360 . 1 1 28 28 ILE HD12 H 1 0.97 0.02 . 1 . . . . 28 ILE HD1 . 17035 1 361 . 1 1 28 28 ILE HD13 H 1 0.97 0.02 . 1 . . . . 28 ILE HD1 . 17035 1 362 . 1 1 28 28 ILE HG12 H 1 1.80 0.02 . 2 . . . . 28 ILE HG12 . 17035 1 363 . 1 1 28 28 ILE HG13 H 1 0.85 0.02 . 2 . . . . 28 ILE HG13 . 17035 1 364 . 1 1 28 28 ILE HG21 H 1 0.47 0.02 . 1 . . . . 28 ILE HG2 . 17035 1 365 . 1 1 28 28 ILE HG22 H 1 0.47 0.02 . 1 . . . . 28 ILE HG2 . 17035 1 366 . 1 1 28 28 ILE HG23 H 1 0.47 0.02 . 1 . . . . 28 ILE HG2 . 17035 1 367 . 1 1 28 28 ILE C C 13 177.4 0.2 . 1 . . . . 28 ILE C . 17035 1 368 . 1 1 28 28 ILE CA C 13 66.0 0.2 . 1 . . . . 28 ILE CA . 17035 1 369 . 1 1 28 28 ILE CB C 13 38.0 0.2 . 1 . . . . 28 ILE CB . 17035 1 370 . 1 1 28 28 ILE CD1 C 13 16.9 0.2 . 1 . . . . 28 ILE CD1 . 17035 1 371 . 1 1 28 28 ILE CG1 C 13 31.3 0.2 . 1 . . . . 28 ILE CG1 . 17035 1 372 . 1 1 28 28 ILE CG2 C 13 20.5 0.2 . 1 . . . . 28 ILE CG2 . 17035 1 373 . 1 1 28 28 ILE N N 15 121.1 0.2 . 1 . . . . 28 ILE N . 17035 1 374 . 1 1 29 29 GLU H H 1 8.18 0.02 . 1 . . . . 29 GLU H . 17035 1 375 . 1 1 29 29 GLU HA H 1 3.67 0.02 . 1 . . . . 29 GLU HA . 17035 1 376 . 1 1 29 29 GLU HB2 H 1 2.20 0.02 . 2 . . . . 29 GLU HB2 . 17035 1 377 . 1 1 29 29 GLU HB3 H 1 1.99 0.02 . 2 . . . . 29 GLU HB3 . 17035 1 378 . 1 1 29 29 GLU HG2 H 1 3.14 0.02 . 2 . . . . 29 GLU HG2 . 17035 1 379 . 1 1 29 29 GLU HG3 H 1 2.11 0.02 . 2 . . . . 29 GLU HG3 . 17035 1 380 . 1 1 29 29 GLU C C 13 178.3 0.2 . 1 . . . . 29 GLU C . 17035 1 381 . 1 1 29 29 GLU CA C 13 60.6 0.2 . 1 . . . . 29 GLU CA . 17035 1 382 . 1 1 29 29 GLU CB C 13 28.5 0.2 . 1 . . . . 29 GLU CB . 17035 1 383 . 1 1 29 29 GLU CG C 13 38.7 0.2 . 1 . . . . 29 GLU CG . 17035 1 384 . 1 1 29 29 GLU N N 15 117.3 0.2 . 1 . . . . 29 GLU N . 17035 1 385 . 1 1 30 30 GLN H H 1 7.84 0.02 . 1 . . . . 30 GLN H . 17035 1 386 . 1 1 30 30 GLN HA H 1 4.06 0.02 . 1 . . . . 30 GLN HA . 17035 1 387 . 1 1 30 30 GLN HB2 H 1 2.38 0.02 . 2 . . . . 30 GLN HB2 . 17035 1 388 . 1 1 30 30 GLN HB3 H 1 2.24 0.02 . 2 . . . . 30 GLN HB3 . 17035 1 389 . 1 1 30 30 GLN HE21 H 1 7.52 0.02 . 1 . . . . 30 GLN HE21 . 17035 1 390 . 1 1 30 30 GLN HE22 H 1 6.88 0.02 . 1 . . . . 30 GLN HE22 . 17035 1 391 . 1 1 30 30 GLN HG2 H 1 2.49 0.02 . 2 . . . . 30 GLN HG2 . 17035 1 392 . 1 1 30 30 GLN HG3 H 1 2.24 0.02 . 2 . . . . 30 GLN HG3 . 17035 1 393 . 1 1 30 30 GLN C C 13 178.9 0.2 . 1 . . . . 30 GLN C . 17035 1 394 . 1 1 30 30 GLN CA C 13 59.0 0.2 . 1 . . . . 30 GLN CA . 17035 1 395 . 1 1 30 30 GLN CB C 13 28.4 0.2 . 1 . . . . 30 GLN CB . 17035 1 396 . 1 1 30 30 GLN CD C 13 180.3 0.2 . 1 . . . . 30 GLN CD . 17035 1 397 . 1 1 30 30 GLN CG C 13 33.6 0.2 . 1 . . . . 30 GLN CG . 17035 1 398 . 1 1 30 30 GLN N N 15 119.5 0.2 . 1 . . . . 30 GLN N . 17035 1 399 . 1 1 30 30 GLN NE2 N 15 112.0 0.2 . 1 . . . . 30 GLN NE2 . 17035 1 400 . 1 1 31 31 LEU H H 1 8.53 0.02 . 1 . . . . 31 LEU H . 17035 1 401 . 1 1 31 31 LEU HA H 1 3.96 0.02 . 1 . . . . 31 LEU HA . 17035 1 402 . 1 1 31 31 LEU HB2 H 1 2.07 0.02 . 2 . . . . 31 LEU HB2 . 17035 1 403 . 1 1 31 31 LEU HB3 H 1 1.34 0.02 . 2 . . . . 31 LEU HB3 . 17035 1 404 . 1 1 31 31 LEU HD11 H 1 0.81 0.02 . 1 . . . . 31 LEU HD1 . 17035 1 405 . 1 1 31 31 LEU HD12 H 1 0.81 0.02 . 1 . . . . 31 LEU HD1 . 17035 1 406 . 1 1 31 31 LEU HD13 H 1 0.81 0.02 . 1 . . . . 31 LEU HD1 . 17035 1 407 . 1 1 31 31 LEU HD21 H 1 0.77 0.02 . 1 . . . . 31 LEU HD2 . 17035 1 408 . 1 1 31 31 LEU HD22 H 1 0.77 0.02 . 1 . . . . 31 LEU HD2 . 17035 1 409 . 1 1 31 31 LEU HD23 H 1 0.77 0.02 . 1 . . . . 31 LEU HD2 . 17035 1 410 . 1 1 31 31 LEU HG H 1 1.75 0.02 . 1 . . . . 31 LEU HG . 17035 1 411 . 1 1 31 31 LEU C C 13 180.2 0.2 . 1 . . . . 31 LEU C . 17035 1 412 . 1 1 31 31 LEU CA C 13 58.0 0.2 . 1 . . . . 31 LEU CA . 17035 1 413 . 1 1 31 31 LEU CB C 13 42.4 0.2 . 1 . . . . 31 LEU CB . 17035 1 414 . 1 1 31 31 LEU CD1 C 13 22.5 0.2 . 1 . . . . 31 LEU CD1 . 17035 1 415 . 1 1 31 31 LEU CD2 C 13 25.5 0.2 . 1 . . . . 31 LEU CD2 . 17035 1 416 . 1 1 31 31 LEU CG C 13 26.9 0.2 . 1 . . . . 31 LEU CG . 17035 1 417 . 1 1 31 31 LEU N N 15 121.0 0.2 . 1 . . . . 31 LEU N . 17035 1 418 . 1 1 32 32 ALA H H 1 8.35 0.02 . 1 . . . . 32 ALA H . 17035 1 419 . 1 1 32 32 ALA HA H 1 3.82 0.02 . 1 . . . . 32 ALA HA . 17035 1 420 . 1 1 32 32 ALA HB1 H 1 1.27 0.02 . 1 . . . . 32 ALA HB . 17035 1 421 . 1 1 32 32 ALA HB2 H 1 1.27 0.02 . 1 . . . . 32 ALA HB . 17035 1 422 . 1 1 32 32 ALA HB3 H 1 1.27 0.02 . 1 . . . . 32 ALA HB . 17035 1 423 . 1 1 32 32 ALA C C 13 179.2 0.2 . 1 . . . . 32 ALA C . 17035 1 424 . 1 1 32 32 ALA CA C 13 55.7 0.2 . 1 . . . . 32 ALA CA . 17035 1 425 . 1 1 32 32 ALA CB C 13 17.7 0.2 . 1 . . . . 32 ALA CB . 17035 1 426 . 1 1 32 32 ALA N N 15 122.6 0.2 . 1 . . . . 32 ALA N . 17035 1 427 . 1 1 33 33 ARG H H 1 8.08 0.02 . 1 . . . . 33 ARG H . 17035 1 428 . 1 1 33 33 ARG HA H 1 4.02 0.02 . 1 . . . . 33 ARG HA . 17035 1 429 . 1 1 33 33 ARG HB2 H 1 1.97 0.02 . 2 . . . . 33 ARG HB2 . 17035 1 430 . 1 1 33 33 ARG HB3 H 1 1.85 0.02 . 2 . . . . 33 ARG HB3 . 17035 1 431 . 1 1 33 33 ARG HD2 H 1 3.18 0.02 . 2 . . . . 33 ARG HD2 . 17035 1 432 . 1 1 33 33 ARG HD3 H 1 3.18 0.02 . 2 . . . . 33 ARG HD3 . 17035 1 433 . 1 1 33 33 ARG HE H 1 7.34 0.02 . 1 . . . . 33 ARG HE . 17035 1 434 . 1 1 33 33 ARG HG2 H 1 1.91 0.02 . 2 . . . . 33 ARG HG2 . 17035 1 435 . 1 1 33 33 ARG HG3 H 1 1.64 0.02 . 2 . . . . 33 ARG HG3 . 17035 1 436 . 1 1 33 33 ARG C C 13 177.9 0.2 . 1 . . . . 33 ARG C . 17035 1 437 . 1 1 33 33 ARG CA C 13 58.2 0.2 . 1 . . . . 33 ARG CA . 17035 1 438 . 1 1 33 33 ARG CB C 13 29.7 0.2 . 1 . . . . 33 ARG CB . 17035 1 439 . 1 1 33 33 ARG CD C 13 43.3 0.2 . 1 . . . . 33 ARG CD . 17035 1 440 . 1 1 33 33 ARG CG C 13 28.4 0.2 . 1 . . . . 33 ARG CG . 17035 1 441 . 1 1 33 33 ARG N N 15 116.8 0.2 . 1 . . . . 33 ARG N . 17035 1 442 . 1 1 33 33 ARG NE N 15 110.1 0.2 . 1 . . . . 33 ARG NE . 17035 1 443 . 1 1 34 34 GLN H H 1 7.89 0.02 . 1 . . . . 34 GLN H . 17035 1 444 . 1 1 34 34 GLN HA H 1 4.06 0.02 . 1 . . . . 34 GLN HA . 17035 1 445 . 1 1 34 34 GLN HB2 H 1 2.17 0.02 . 2 . . . . 34 GLN HB2 . 17035 1 446 . 1 1 34 34 GLN HB3 H 1 2.12 0.02 . 2 . . . . 34 GLN HB3 . 17035 1 447 . 1 1 34 34 GLN HE21 H 1 7.52 0.02 . 1 . . . . 34 GLN HE21 . 17035 1 448 . 1 1 34 34 GLN HE22 H 1 6.78 0.02 . 1 . . . . 34 GLN HE22 . 17035 1 449 . 1 1 34 34 GLN HG2 H 1 2.31 0.02 . 2 . . . . 34 GLN HG2 . 17035 1 450 . 1 1 34 34 GLN HG3 H 1 2.05 0.02 . 2 . . . . 34 GLN HG3 . 17035 1 451 . 1 1 34 34 GLN C C 13 177.0 0.2 . 1 . . . . 34 GLN C . 17035 1 452 . 1 1 34 34 GLN CA C 13 59.0 0.2 . 1 . . . . 34 GLN CA . 17035 1 453 . 1 1 34 34 GLN CB C 13 28.4 0.2 . 1 . . . . 34 GLN CB . 17035 1 454 . 1 1 34 34 GLN CD C 13 180.1 0.2 . 1 . . . . 34 GLN CD . 17035 1 455 . 1 1 34 34 GLN N N 15 116.9 0.2 . 1 . . . . 34 GLN N . 17035 1 456 . 1 1 34 34 GLN NE2 N 15 111.8 0.2 . 1 . . . . 34 GLN NE2 . 17035 1 457 . 1 1 35 35 ALA H H 1 7.54 0.02 . 1 . . . . 35 ALA H . 17035 1 458 . 1 1 35 35 ALA HA H 1 4.38 0.02 . 1 . . . . 35 ALA HA . 17035 1 459 . 1 1 35 35 ALA HB1 H 1 1.44 0.02 . 1 . . . . 35 ALA HB . 17035 1 460 . 1 1 35 35 ALA HB2 H 1 1.44 0.02 . 1 . . . . 35 ALA HB . 17035 1 461 . 1 1 35 35 ALA HB3 H 1 1.44 0.02 . 1 . . . . 35 ALA HB . 17035 1 462 . 1 1 35 35 ALA C C 13 175.9 0.2 . 1 . . . . 35 ALA C . 17035 1 463 . 1 1 35 35 ALA CA C 13 51.8 0.2 . 1 . . . . 35 ALA CA . 17035 1 464 . 1 1 35 35 ALA CB C 13 18.6 0.2 . 1 . . . . 35 ALA CB . 17035 1 465 . 1 1 35 35 ALA N N 15 120.0 0.2 . 1 . . . . 35 ALA N . 17035 1 466 . 1 1 36 36 GLU H H 1 7.91 0.02 . 1 . . . . 36 GLU H . 17035 1 467 . 1 1 36 36 GLU HA H 1 3.77 0.02 . 1 . . . . 36 GLU HA . 17035 1 468 . 1 1 36 36 GLU HB2 H 1 2.18 0.02 . 2 . . . . 36 GLU HB2 . 17035 1 469 . 1 1 36 36 GLU HB3 H 1 2.14 0.02 . 2 . . . . 36 GLU HB3 . 17035 1 470 . 1 1 36 36 GLU HG2 H 1 2.14 0.02 . 2 . . . . 36 GLU HG2 . 17035 1 471 . 1 1 36 36 GLU HG3 H 1 2.14 0.02 . 2 . . . . 36 GLU HG3 . 17035 1 472 . 1 1 36 36 GLU C C 13 175.2 0.2 . 1 . . . . 36 GLU C . 17035 1 473 . 1 1 36 36 GLU CA C 13 57.2 0.2 . 1 . . . . 36 GLU CA . 17035 1 474 . 1 1 36 36 GLU CB C 13 26.7 0.2 . 1 . . . . 36 GLU CB . 17035 1 475 . 1 1 36 36 GLU CG C 13 36.7 0.2 . 1 . . . . 36 GLU CG . 17035 1 476 . 1 1 36 36 GLU N N 15 115.7 0.2 . 1 . . . . 36 GLU N . 17035 1 477 . 1 1 37 37 GLN H H 1 8.14 0.02 . 1 . . . . 37 GLN H . 17035 1 478 . 1 1 37 37 GLN HA H 1 4.55 0.02 . 1 . . . . 37 GLN HA . 17035 1 479 . 1 1 37 37 GLN HB2 H 1 2.05 0.02 . 2 . . . . 37 GLN HB2 . 17035 1 480 . 1 1 37 37 GLN HB3 H 1 1.82 0.02 . 2 . . . . 37 GLN HB3 . 17035 1 481 . 1 1 37 37 GLN HE21 H 1 7.54 0.02 . 1 . . . . 37 GLN HE21 . 17035 1 482 . 1 1 37 37 GLN HE22 H 1 6.84 0.02 . 1 . . . . 37 GLN HE22 . 17035 1 483 . 1 1 37 37 GLN HG2 H 1 2.34 0.02 . 2 . . . . 37 GLN HG2 . 17035 1 484 . 1 1 37 37 GLN HG3 H 1 2.30 0.02 . 2 . . . . 37 GLN HG3 . 17035 1 485 . 1 1 37 37 GLN C C 13 174.8 0.2 . 1 . . . . 37 GLN C . 17035 1 486 . 1 1 37 37 GLN CA C 13 54.3 0.2 . 1 . . . . 37 GLN CA . 17035 1 487 . 1 1 37 37 GLN CB C 13 31.3 0.2 . 1 . . . . 37 GLN CB . 17035 1 488 . 1 1 37 37 GLN CD C 13 180.6 0.2 . 1 . . . . 37 GLN CD . 17035 1 489 . 1 1 37 37 GLN CG C 13 33.9 0.2 . 1 . . . . 37 GLN CG . 17035 1 490 . 1 1 37 37 GLN N N 15 117.0 0.2 . 1 . . . . 37 GLN N . 17035 1 491 . 1 1 37 37 GLN NE2 N 15 112.2 0.2 . 1 . . . . 37 GLN NE2 . 17035 1 492 . 1 1 38 38 ASP H H 1 8.37 0.02 . 1 . . . . 38 ASP H . 17035 1 493 . 1 1 38 38 ASP HA H 1 4.57 0.02 . 1 . . . . 38 ASP HA . 17035 1 494 . 1 1 38 38 ASP HB2 H 1 2.76 0.02 . 2 . . . . 38 ASP HB2 . 17035 1 495 . 1 1 38 38 ASP HB3 H 1 2.62 0.02 . 2 . . . . 38 ASP HB3 . 17035 1 496 . 1 1 38 38 ASP C C 13 174.8 0.2 . 1 . . . . 38 ASP C . 17035 1 497 . 1 1 38 38 ASP CA C 13 53.9 0.2 . 1 . . . . 38 ASP CA . 17035 1 498 . 1 1 38 38 ASP CB C 13 41.2 0.2 . 1 . . . . 38 ASP CB . 17035 1 499 . 1 1 38 38 ASP N N 15 119.1 0.2 . 1 . . . . 38 ASP N . 17035 1 500 . 1 1 39 39 ILE H H 1 7.08 0.02 . 1 . . . . 39 ILE H . 17035 1 501 . 1 1 39 39 ILE HA H 1 4.84 0.02 . 1 . . . . 39 ILE HA . 17035 1 502 . 1 1 39 39 ILE HB H 1 1.57 0.02 . 1 . . . . 39 ILE HB . 17035 1 503 . 1 1 39 39 ILE HD11 H 1 0.76 0.02 . 1 . . . . 39 ILE HD1 . 17035 1 504 . 1 1 39 39 ILE HD12 H 1 0.76 0.02 . 1 . . . . 39 ILE HD1 . 17035 1 505 . 1 1 39 39 ILE HD13 H 1 0.76 0.02 . 1 . . . . 39 ILE HD1 . 17035 1 506 . 1 1 39 39 ILE HG12 H 1 1.38 0.02 . 2 . . . . 39 ILE HG12 . 17035 1 507 . 1 1 39 39 ILE HG13 H 1 0.86 0.02 . 2 . . . . 39 ILE HG13 . 17035 1 508 . 1 1 39 39 ILE HG21 H 1 0.72 0.02 . 1 . . . . 39 ILE HG2 . 17035 1 509 . 1 1 39 39 ILE HG22 H 1 0.72 0.02 . 1 . . . . 39 ILE HG2 . 17035 1 510 . 1 1 39 39 ILE HG23 H 1 0.72 0.02 . 1 . . . . 39 ILE HG2 . 17035 1 511 . 1 1 39 39 ILE C C 13 174.9 0.2 . 1 . . . . 39 ILE C . 17035 1 512 . 1 1 39 39 ILE CA C 13 58.6 0.2 . 1 . . . . 39 ILE CA . 17035 1 513 . 1 1 39 39 ILE CB C 13 41.2 0.2 . 1 . . . . 39 ILE CB . 17035 1 514 . 1 1 39 39 ILE CD1 C 13 13.7 0.2 . 1 . . . . 39 ILE CD1 . 17035 1 515 . 1 1 39 39 ILE CG1 C 13 27.4 0.2 . 1 . . . . 39 ILE CG1 . 17035 1 516 . 1 1 39 39 ILE CG2 C 13 17.4 0.2 . 1 . . . . 39 ILE CG2 . 17035 1 517 . 1 1 39 39 ILE N N 15 116.9 0.2 . 1 . . . . 39 ILE N . 17035 1 518 . 1 1 40 40 VAL H H 1 8.79 0.02 . 1 . . . . 40 VAL H . 17035 1 519 . 1 1 40 40 VAL HA H 1 3.39 0.02 . 1 . . . . 40 VAL HA . 17035 1 520 . 1 1 40 40 VAL HB H 1 0.71 0.02 . 1 . . . . 40 VAL HB . 17035 1 521 . 1 1 40 40 VAL HG11 H 1 -0.16 0.02 . 1 . . . . 40 VAL HG1 . 17035 1 522 . 1 1 40 40 VAL HG12 H 1 -0.16 0.02 . 1 . . . . 40 VAL HG1 . 17035 1 523 . 1 1 40 40 VAL HG13 H 1 -0.16 0.02 . 1 . . . . 40 VAL HG1 . 17035 1 524 . 1 1 40 40 VAL HG21 H 1 -0.48 0.02 . 1 . . . . 40 VAL HG2 . 17035 1 525 . 1 1 40 40 VAL HG22 H 1 -0.48 0.02 . 1 . . . . 40 VAL HG2 . 17035 1 526 . 1 1 40 40 VAL HG23 H 1 -0.48 0.02 . 1 . . . . 40 VAL HG2 . 17035 1 527 . 1 1 40 40 VAL C C 13 174.2 0.2 . 1 . . . . 40 VAL C . 17035 1 528 . 1 1 40 40 VAL CA C 13 63.5 0.2 . 1 . . . . 40 VAL CA . 17035 1 529 . 1 1 40 40 VAL CB C 13 31.9 0.2 . 1 . . . . 40 VAL CB . 17035 1 530 . 1 1 40 40 VAL CG1 C 13 20.3 0.2 . 1 . . . . 40 VAL CG1 . 17035 1 531 . 1 1 40 40 VAL CG2 C 13 21.7 0.2 . 1 . . . . 40 VAL CG2 . 17035 1 532 . 1 1 40 40 VAL N N 15 125.1 0.2 . 1 . . . . 40 VAL N . 17035 1 533 . 1 1 41 41 THR H H 1 6.58 0.02 . 1 . . . . 41 THR H . 17035 1 534 . 1 1 41 41 THR HA H 1 4.58 0.02 . 1 . . . . 41 THR HA . 17035 1 535 . 1 1 41 41 THR HB H 1 4.78 0.02 . 1 . . . . 41 THR HB . 17035 1 536 . 1 1 41 41 THR HG21 H 1 1.19 0.02 . 1 . . . . 41 THR HG2 . 17035 1 537 . 1 1 41 41 THR HG22 H 1 1.19 0.02 . 1 . . . . 41 THR HG2 . 17035 1 538 . 1 1 41 41 THR HG23 H 1 1.19 0.02 . 1 . . . . 41 THR HG2 . 17035 1 539 . 1 1 41 41 THR CA C 13 58.6 0.2 . 1 . . . . 41 THR CA . 17035 1 540 . 1 1 41 41 THR CB C 13 68.7 0.2 . 1 . . . . 41 THR CB . 17035 1 541 . 1 1 41 41 THR CG2 C 13 22.5 0.2 . 1 . . . . 41 THR CG2 . 17035 1 542 . 1 1 41 41 THR N N 15 116.2 0.2 . 1 . . . . 41 THR N . 17035 1 543 . 1 1 42 42 PRO HA H 1 3.92 0.02 . 1 . . . . 42 PRO HA . 17035 1 544 . 1 1 42 42 PRO HB2 H 1 2.06 0.02 . 2 . . . . 42 PRO HB2 . 17035 1 545 . 1 1 42 42 PRO HB3 H 1 1.87 0.02 . 2 . . . . 42 PRO HB3 . 17035 1 546 . 1 1 42 42 PRO HD2 H 1 4.00 0.02 . 2 . . . . 42 PRO HD2 . 17035 1 547 . 1 1 42 42 PRO HD3 H 1 3.59 0.02 . 2 . . . . 42 PRO HD3 . 17035 1 548 . 1 1 42 42 PRO HG2 H 1 2.27 0.02 . 2 . . . . 42 PRO HG2 . 17035 1 549 . 1 1 42 42 PRO HG3 H 1 1.79 0.02 . 2 . . . . 42 PRO HG3 . 17035 1 550 . 1 1 42 42 PRO C C 13 177.4 0.2 . 1 . . . . 42 PRO C . 17035 1 551 . 1 1 42 42 PRO CA C 13 65.7 0.2 . 1 . . . . 42 PRO CA . 17035 1 552 . 1 1 42 42 PRO CB C 13 31.5 0.2 . 1 . . . . 42 PRO CB . 17035 1 553 . 1 1 42 42 PRO CD C 13 50.5 0.2 . 1 . . . . 42 PRO CD . 17035 1 554 . 1 1 42 42 PRO CG C 13 28.3 0.2 . 1 . . . . 42 PRO CG . 17035 1 555 . 1 1 43 43 GLU H H 1 9.05 0.02 . 1 . . . . 43 GLU H . 17035 1 556 . 1 1 43 43 GLU HA H 1 3.99 0.02 . 1 . . . . 43 GLU HA . 17035 1 557 . 1 1 43 43 GLU HB2 H 1 2.02 0.02 . 2 . . . . 43 GLU HB2 . 17035 1 558 . 1 1 43 43 GLU HB3 H 1 1.89 0.02 . 2 . . . . 43 GLU HB3 . 17035 1 559 . 1 1 43 43 GLU HG2 H 1 2.23 0.02 . 2 . . . . 43 GLU HG2 . 17035 1 560 . 1 1 43 43 GLU HG3 H 1 2.23 0.02 . 2 . . . . 43 GLU HG3 . 17035 1 561 . 1 1 43 43 GLU C C 13 179.3 0.2 . 1 . . . . 43 GLU C . 17035 1 562 . 1 1 43 43 GLU CA C 13 60.7 0.2 . 1 . . . . 43 GLU CA . 17035 1 563 . 1 1 43 43 GLU CB C 13 28.2 0.2 . 1 . . . . 43 GLU CB . 17035 1 564 . 1 1 43 43 GLU CG C 13 37.1 0.2 . 1 . . . . 43 GLU CG . 17035 1 565 . 1 1 43 43 GLU N N 15 118.5 0.2 . 1 . . . . 43 GLU N . 17035 1 566 . 1 1 44 44 LEU H H 1 7.34 0.02 . 1 . . . . 44 LEU H . 17035 1 567 . 1 1 44 44 LEU HA H 1 4.07 0.02 . 1 . . . . 44 LEU HA . 17035 1 568 . 1 1 44 44 LEU HB2 H 1 1.71 0.02 . 2 . . . . 44 LEU HB2 . 17035 1 569 . 1 1 44 44 LEU HB3 H 1 1.38 0.02 . 2 . . . . 44 LEU HB3 . 17035 1 570 . 1 1 44 44 LEU HD11 H 1 0.74 0.02 . 1 . . . . 44 LEU HD1 . 17035 1 571 . 1 1 44 44 LEU HD12 H 1 0.74 0.02 . 1 . . . . 44 LEU HD1 . 17035 1 572 . 1 1 44 44 LEU HD13 H 1 0.74 0.02 . 1 . . . . 44 LEU HD1 . 17035 1 573 . 1 1 44 44 LEU HD21 H 1 0.83 0.02 . 1 . . . . 44 LEU HD2 . 17035 1 574 . 1 1 44 44 LEU HD22 H 1 0.83 0.02 . 1 . . . . 44 LEU HD2 . 17035 1 575 . 1 1 44 44 LEU HD23 H 1 0.83 0.02 . 1 . . . . 44 LEU HD2 . 17035 1 576 . 1 1 44 44 LEU HG H 1 1.64 0.02 . 1 . . . . 44 LEU HG . 17035 1 577 . 1 1 44 44 LEU C C 13 178.4 0.2 . 1 . . . . 44 LEU C . 17035 1 578 . 1 1 44 44 LEU CA C 13 57.6 0.2 . 1 . . . . 44 LEU CA . 17035 1 579 . 1 1 44 44 LEU CB C 13 42.4 0.2 . 1 . . . . 44 LEU CB . 17035 1 580 . 1 1 44 44 LEU CD1 C 13 23.6 0.2 . 1 . . . . 44 LEU CD1 . 17035 1 581 . 1 1 44 44 LEU CD2 C 13 25.7 0.2 . 1 . . . . 44 LEU CD2 . 17035 1 582 . 1 1 44 44 LEU CG C 13 27.1 0.2 . 1 . . . . 44 LEU CG . 17035 1 583 . 1 1 44 44 LEU N N 15 120.5 0.2 . 1 . . . . 44 LEU N . 17035 1 584 . 1 1 45 45 VAL H H 1 7.11 0.02 . 1 . . . . 45 VAL H . 17035 1 585 . 1 1 45 45 VAL HA H 1 3.43 0.02 . 1 . . . . 45 VAL HA . 17035 1 586 . 1 1 45 45 VAL HB H 1 2.22 0.02 . 1 . . . . 45 VAL HB . 17035 1 587 . 1 1 45 45 VAL HG11 H 1 0.90 0.02 . 1 . . . . 45 VAL HG1 . 17035 1 588 . 1 1 45 45 VAL HG12 H 1 0.90 0.02 . 1 . . . . 45 VAL HG1 . 17035 1 589 . 1 1 45 45 VAL HG13 H 1 0.90 0.02 . 1 . . . . 45 VAL HG1 . 17035 1 590 . 1 1 45 45 VAL HG21 H 1 1.13 0.02 . 1 . . . . 45 VAL HG2 . 17035 1 591 . 1 1 45 45 VAL HG22 H 1 1.13 0.02 . 1 . . . . 45 VAL HG2 . 17035 1 592 . 1 1 45 45 VAL HG23 H 1 1.13 0.02 . 1 . . . . 45 VAL HG2 . 17035 1 593 . 1 1 45 45 VAL C C 13 177.9 0.2 . 1 . . . . 45 VAL C . 17035 1 594 . 1 1 45 45 VAL CA C 13 66.0 0.2 . 1 . . . . 45 VAL CA . 17035 1 595 . 1 1 45 45 VAL CB C 13 31.1 0.2 . 1 . . . . 45 VAL CB . 17035 1 596 . 1 1 45 45 VAL CG1 C 13 21.2 0.2 . 1 . . . . 45 VAL CG1 . 17035 1 597 . 1 1 45 45 VAL CG2 C 13 22.4 0.2 . 1 . . . . 45 VAL CG2 . 17035 1 598 . 1 1 45 45 VAL N N 15 117.2 0.2 . 1 . . . . 45 VAL N . 17035 1 599 . 1 1 46 46 GLU H H 1 7.93 0.02 . 1 . . . . 46 GLU H . 17035 1 600 . 1 1 46 46 GLU HA H 1 4.18 0.02 . 1 . . . . 46 GLU HA . 17035 1 601 . 1 1 46 46 GLU HB2 H 1 1.99 0.02 . 2 . . . . 46 GLU HB2 . 17035 1 602 . 1 1 46 46 GLU HB3 H 1 1.99 0.02 . 2 . . . . 46 GLU HB3 . 17035 1 603 . 1 1 46 46 GLU HG2 H 1 2.28 0.02 . 2 . . . . 46 GLU HG2 . 17035 1 604 . 1 1 46 46 GLU HG3 H 1 2.28 0.02 . 2 . . . . 46 GLU HG3 . 17035 1 605 . 1 1 46 46 GLU C C 13 178.4 0.2 . 1 . . . . 46 GLU C . 17035 1 606 . 1 1 46 46 GLU CA C 13 58.3 0.2 . 1 . . . . 46 GLU CA . 17035 1 607 . 1 1 46 46 GLU CB C 13 29.1 0.2 . 1 . . . . 46 GLU CB . 17035 1 608 . 1 1 46 46 GLU CG C 13 35.0 0.2 . 1 . . . . 46 GLU CG . 17035 1 609 . 1 1 46 46 GLU N N 15 118.1 0.2 . 1 . . . . 46 GLU N . 17035 1 610 . 1 1 47 47 GLN H H 1 7.73 0.02 . 1 . . . . 47 GLN H . 17035 1 611 . 1 1 47 47 GLN HA H 1 3.94 0.02 . 1 . . . . 47 GLN HA . 17035 1 612 . 1 1 47 47 GLN HB2 H 1 2.15 0.02 . 2 . . . . 47 GLN HB2 . 17035 1 613 . 1 1 47 47 GLN HB3 H 1 2.03 0.02 . 2 . . . . 47 GLN HB3 . 17035 1 614 . 1 1 47 47 GLN HE21 H 1 7.50 0.02 . 1 . . . . 47 GLN HE21 . 17035 1 615 . 1 1 47 47 GLN HE22 H 1 6.65 0.02 . 1 . . . . 47 GLN HE22 . 17035 1 616 . 1 1 47 47 GLN HG2 H 1 2.43 0.02 . 2 . . . . 47 GLN HG2 . 17035 1 617 . 1 1 47 47 GLN HG3 H 1 2.22 0.02 . 2 . . . . 47 GLN HG3 . 17035 1 618 . 1 1 47 47 GLN C C 13 178.7 0.2 . 1 . . . . 47 GLN C . 17035 1 619 . 1 1 47 47 GLN CA C 13 59.1 0.2 . 1 . . . . 47 GLN CA . 17035 1 620 . 1 1 47 47 GLN CB C 13 28.0 0.2 . 1 . . . . 47 GLN CB . 17035 1 621 . 1 1 47 47 GLN CD C 13 179.1 0.2 . 1 . . . . 47 GLN CD . 17035 1 622 . 1 1 47 47 GLN CG C 13 33.5 0.2 . 1 . . . . 47 GLN CG . 17035 1 623 . 1 1 47 47 GLN N N 15 118.5 0.2 . 1 . . . . 47 GLN N . 17035 1 624 . 1 1 47 47 GLN NE2 N 15 110.6 0.2 . 1 . . . . 47 GLN NE2 . 17035 1 625 . 1 1 48 48 ALA H H 1 7.62 0.02 . 1 . . . . 48 ALA H . 17035 1 626 . 1 1 48 48 ALA HA H 1 4.04 0.02 . 1 . . . . 48 ALA HA . 17035 1 627 . 1 1 48 48 ALA HB1 H 1 1.40 0.02 . 1 . . . . 48 ALA HB . 17035 1 628 . 1 1 48 48 ALA HB2 H 1 1.40 0.02 . 1 . . . . 48 ALA HB . 17035 1 629 . 1 1 48 48 ALA HB3 H 1 1.40 0.02 . 1 . . . . 48 ALA HB . 17035 1 630 . 1 1 48 48 ALA C C 13 179.1 0.2 . 1 . . . . 48 ALA C . 17035 1 631 . 1 1 48 48 ALA CA C 13 54.7 0.2 . 1 . . . . 48 ALA CA . 17035 1 632 . 1 1 48 48 ALA CB C 13 19.0 0.2 . 1 . . . . 48 ALA CB . 17035 1 633 . 1 1 48 48 ALA N N 15 120.2 0.2 . 1 . . . . 48 ALA N . 17035 1 634 . 1 1 49 49 ARG H H 1 8.47 0.02 . 1 . . . . 49 ARG H . 17035 1 635 . 1 1 49 49 ARG HA H 1 3.75 0.02 . 1 . . . . 49 ARG HA . 17035 1 636 . 1 1 49 49 ARG HB2 H 1 2.05 0.02 . 2 . . . . 49 ARG HB2 . 17035 1 637 . 1 1 49 49 ARG HB3 H 1 1.79 0.02 . 2 . . . . 49 ARG HB3 . 17035 1 638 . 1 1 49 49 ARG HD2 H 1 3.25 0.02 . 2 . . . . 49 ARG HD2 . 17035 1 639 . 1 1 49 49 ARG HD3 H 1 3.04 0.02 . 2 . . . . 49 ARG HD3 . 17035 1 640 . 1 1 49 49 ARG HE H 1 7.96 0.02 . 1 . . . . 49 ARG HE . 17035 1 641 . 1 1 49 49 ARG HG2 H 1 1.59 0.02 . 2 . . . . 49 ARG HG2 . 17035 1 642 . 1 1 49 49 ARG HG3 H 1 1.54 0.02 . 2 . . . . 49 ARG HG3 . 17035 1 643 . 1 1 49 49 ARG C C 13 178.9 0.2 . 1 . . . . 49 ARG C . 17035 1 644 . 1 1 49 49 ARG CA C 13 59.8 0.2 . 1 . . . . 49 ARG CA . 17035 1 645 . 1 1 49 49 ARG CB C 13 30.1 0.2 . 1 . . . . 49 ARG CB . 17035 1 646 . 1 1 49 49 ARG CD C 13 43.0 0.2 . 1 . . . . 49 ARG CD . 17035 1 647 . 1 1 49 49 ARG CG C 13 27.7 0.2 . 1 . . . . 49 ARG CG . 17035 1 648 . 1 1 49 49 ARG N N 15 119.0 0.2 . 1 . . . . 49 ARG N . 17035 1 649 . 1 1 49 49 ARG NE N 15 108.6 0.2 . 1 . . . . 49 ARG NE . 17035 1 650 . 1 1 50 50 LEU H H 1 7.94 0.02 . 1 . . . . 50 LEU H . 17035 1 651 . 1 1 50 50 LEU HA H 1 4.09 0.02 . 1 . . . . 50 LEU HA . 17035 1 652 . 1 1 50 50 LEU HB2 H 1 1.82 0.02 . 2 . . . . 50 LEU HB2 . 17035 1 653 . 1 1 50 50 LEU HB3 H 1 1.54 0.02 . 2 . . . . 50 LEU HB3 . 17035 1 654 . 1 1 50 50 LEU HD11 H 1 0.83 0.02 . 1 . . . . 50 LEU HD1 . 17035 1 655 . 1 1 50 50 LEU HD12 H 1 0.83 0.02 . 1 . . . . 50 LEU HD1 . 17035 1 656 . 1 1 50 50 LEU HD13 H 1 0.83 0.02 . 1 . . . . 50 LEU HD1 . 17035 1 657 . 1 1 50 50 LEU HD21 H 1 0.88 0.02 . 1 . . . . 50 LEU HD2 . 17035 1 658 . 1 1 50 50 LEU HD22 H 1 0.88 0.02 . 1 . . . . 50 LEU HD2 . 17035 1 659 . 1 1 50 50 LEU HD23 H 1 0.88 0.02 . 1 . . . . 50 LEU HD2 . 17035 1 660 . 1 1 50 50 LEU HG H 1 1.75 0.02 . 1 . . . . 50 LEU HG . 17035 1 661 . 1 1 50 50 LEU C C 13 179.3 0.2 . 1 . . . . 50 LEU C . 17035 1 662 . 1 1 50 50 LEU CA C 13 57.1 0.2 . 1 . . . . 50 LEU CA . 17035 1 663 . 1 1 50 50 LEU CB C 13 41.9 0.2 . 1 . . . . 50 LEU CB . 17035 1 664 . 1 1 50 50 LEU CD1 C 13 23.1 0.2 . 1 . . . . 50 LEU CD1 . 17035 1 665 . 1 1 50 50 LEU CD2 C 13 25.1 0.2 . 1 . . . . 50 LEU CD2 . 17035 1 666 . 1 1 50 50 LEU CG C 13 26.9 0.2 . 1 . . . . 50 LEU CG . 17035 1 667 . 1 1 50 50 LEU N N 15 118.9 0.2 . 1 . . . . 50 LEU N . 17035 1 668 . 1 1 51 51 GLU H H 1 7.77 0.02 . 1 . . . . 51 GLU H . 17035 1 669 . 1 1 51 51 GLU HA H 1 4.02 0.02 . 1 . . . . 51 GLU HA . 17035 1 670 . 1 1 51 51 GLU HB2 H 1 2.04 0.02 . 2 . . . . 51 GLU HB2 . 17035 1 671 . 1 1 51 51 GLU HB3 H 1 1.81 0.02 . 2 . . . . 51 GLU HB3 . 17035 1 672 . 1 1 51 51 GLU HG2 H 1 2.40 0.02 . 2 . . . . 51 GLU HG2 . 17035 1 673 . 1 1 51 51 GLU HG3 H 1 2.00 0.02 . 2 . . . . 51 GLU HG3 . 17035 1 674 . 1 1 51 51 GLU C C 13 178.3 0.2 . 1 . . . . 51 GLU C . 17035 1 675 . 1 1 51 51 GLU CA C 13 58.2 0.2 . 1 . . . . 51 GLU CA . 17035 1 676 . 1 1 51 51 GLU CB C 13 29.9 0.2 . 1 . . . . 51 GLU CB . 17035 1 677 . 1 1 51 51 GLU CG C 13 36.4 0.2 . 1 . . . . 51 GLU CG . 17035 1 678 . 1 1 51 51 GLU N N 15 118.7 0.2 . 1 . . . . 51 GLU N . 17035 1 679 . 1 1 52 52 PHE H H 1 8.01 0.02 . 1 . . . . 52 PHE H . 17035 1 680 . 1 1 52 52 PHE HA H 1 4.48 0.02 . 1 . . . . 52 PHE HA . 17035 1 681 . 1 1 52 52 PHE HB2 H 1 3.22 0.02 . 2 . . . . 52 PHE HB2 . 17035 1 682 . 1 1 52 52 PHE HB3 H 1 2.99 0.02 . 2 . . . . 52 PHE HB3 . 17035 1 683 . 1 1 52 52 PHE HD1 H 1 7.35 0.02 . 3 . . . . 52 PHE HD1 . 17035 1 684 . 1 1 52 52 PHE HD2 H 1 7.35 0.02 . 3 . . . . 52 PHE HD2 . 17035 1 685 . 1 1 52 52 PHE HE1 H 1 7.17 0.02 . 3 . . . . 52 PHE HE1 . 17035 1 686 . 1 1 52 52 PHE HE2 H 1 7.17 0.02 . 3 . . . . 52 PHE HE2 . 17035 1 687 . 1 1 52 52 PHE C C 13 177.0 0.2 . 1 . . . . 52 PHE C . 17035 1 688 . 1 1 52 52 PHE CA C 13 59.2 0.2 . 1 . . . . 52 PHE CA . 17035 1 689 . 1 1 52 52 PHE CB C 13 39.3 0.2 . 1 . . . . 52 PHE CB . 17035 1 690 . 1 1 52 52 PHE CD1 C 13 131.5 0.2 . 3 . . . . 52 PHE CD1 . 17035 1 691 . 1 1 52 52 PHE CD2 C 13 131.5 0.2 . 3 . . . . 52 PHE CD2 . 17035 1 692 . 1 1 52 52 PHE CE1 C 13 131.4 0.2 . 3 . . . . 52 PHE CE1 . 17035 1 693 . 1 1 52 52 PHE CE2 C 13 131.4 0.2 . 3 . . . . 52 PHE CE2 . 17035 1 694 . 1 1 52 52 PHE N N 15 117.4 0.2 . 1 . . . . 52 PHE N . 17035 1 695 . 1 1 53 53 GLY H H 1 8.12 0.02 . 1 . . . . 53 GLY H . 17035 1 696 . 1 1 53 53 GLY HA2 H 1 3.96 0.02 . 2 . . . . 53 GLY HA2 . 17035 1 697 . 1 1 53 53 GLY HA3 H 1 3.96 0.02 . 2 . . . . 53 GLY HA3 . 17035 1 698 . 1 1 53 53 GLY C C 13 174.6 0.2 . 1 . . . . 53 GLY C . 17035 1 699 . 1 1 53 53 GLY CA C 13 45.9 0.2 . 1 . . . . 53 GLY CA . 17035 1 700 . 1 1 53 53 GLY N N 15 108.0 0.2 . 1 . . . . 53 GLY N . 17035 1 701 . 1 1 54 54 GLN H H 1 8.12 0.02 . 1 . . . . 54 GLN H . 17035 1 702 . 1 1 54 54 GLN HA H 1 4.32 0.02 . 1 . . . . 54 GLN HA . 17035 1 703 . 1 1 54 54 GLN HB2 H 1 2.14 0.02 . 2 . . . . 54 GLN HB2 . 17035 1 704 . 1 1 54 54 GLN HB3 H 1 1.99 0.02 . 2 . . . . 54 GLN HB3 . 17035 1 705 . 1 1 54 54 GLN HE21 H 1 7.65 0.02 . 1 . . . . 54 GLN HE21 . 17035 1 706 . 1 1 54 54 GLN HE22 H 1 6.83 0.02 . 1 . . . . 54 GLN HE22 . 17035 1 707 . 1 1 54 54 GLN HG2 H 1 2.34 0.02 . 2 . . . . 54 GLN HG2 . 17035 1 708 . 1 1 54 54 GLN HG3 H 1 2.34 0.02 . 2 . . . . 54 GLN HG3 . 17035 1 709 . 1 1 54 54 GLN C C 13 176.4 0.2 . 1 . . . . 54 GLN C . 17035 1 710 . 1 1 54 54 GLN CA C 13 56.1 0.2 . 1 . . . . 54 GLN CA . 17035 1 711 . 1 1 54 54 GLN CB C 13 29.3 0.2 . 1 . . . . 54 GLN CB . 17035 1 712 . 1 1 54 54 GLN CD C 13 180.6 0.2 . 1 . . . . 54 GLN CD . 17035 1 713 . 1 1 54 54 GLN CG C 13 33.9 0.2 . 1 . . . . 54 GLN CG . 17035 1 714 . 1 1 54 54 GLN N N 15 119.1 0.2 . 1 . . . . 54 GLN N . 17035 1 715 . 1 1 54 54 GLN NE2 N 15 112.7 0.2 . 1 . . . . 54 GLN NE2 . 17035 1 716 . 1 1 55 55 LEU H H 1 8.04 0.02 . 1 . . . . 55 LEU H . 17035 1 717 . 1 1 55 55 LEU HA H 1 4.26 0.02 . 1 . . . . 55 LEU HA . 17035 1 718 . 1 1 55 55 LEU HB2 H 1 1.66 0.02 . 2 . . . . 55 LEU HB2 . 17035 1 719 . 1 1 55 55 LEU HB3 H 1 1.51 0.02 . 2 . . . . 55 LEU HB3 . 17035 1 720 . 1 1 55 55 LEU HD11 H 1 0.81 0.02 . 1 . . . . 55 LEU HD1 . 17035 1 721 . 1 1 55 55 LEU HD12 H 1 0.81 0.02 . 1 . . . . 55 LEU HD1 . 17035 1 722 . 1 1 55 55 LEU HD13 H 1 0.81 0.02 . 1 . . . . 55 LEU HD1 . 17035 1 723 . 1 1 55 55 LEU HD21 H 1 0.85 0.02 . 1 . . . . 55 LEU HD2 . 17035 1 724 . 1 1 55 55 LEU HD22 H 1 0.85 0.02 . 1 . . . . 55 LEU HD2 . 17035 1 725 . 1 1 55 55 LEU HD23 H 1 0.85 0.02 . 1 . . . . 55 LEU HD2 . 17035 1 726 . 1 1 55 55 LEU C C 13 177.5 0.2 . 1 . . . . 55 LEU C . 17035 1 727 . 1 1 55 55 LEU CA C 13 55.7 0.2 . 1 . . . . 55 LEU CA . 17035 1 728 . 1 1 55 55 LEU CB C 13 42.4 0.2 . 1 . . . . 55 LEU CB . 17035 1 729 . 1 1 55 55 LEU CD1 C 13 23.5 0.2 . 1 . . . . 55 LEU CD1 . 17035 1 730 . 1 1 55 55 LEU CD2 C 13 25.4 0.2 . 1 . . . . 55 LEU CD2 . 17035 1 731 . 1 1 55 55 LEU N N 15 121.7 0.2 . 1 . . . . 55 LEU N . 17035 1 732 . 1 1 56 56 GLU H H 1 8.26 0.02 . 1 . . . . 56 GLU H . 17035 1 733 . 1 1 56 56 GLU N N 15 120.1 0.2 . 1 . . . . 56 GLU N . 17035 1 734 . 1 1 57 57 HIS H H 1 8.22 0.02 . 1 . . . . 57 HIS H . 17035 1 735 . 1 1 57 57 HIS N N 15 119.2 0.2 . 1 . . . . 57 HIS N . 17035 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_Nnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Nnoesy.list _Spectral_peak_list.Entry_ID 17035 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _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-15N NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 107.976 7.328 8.117 8522245 107.977 1.526 8.119 6102186 107.980 2.378 8.119 5103505 107.991 2.998 8.118 28389904 107.991 0.817 8.116 8434121 107.992 2.016 8.116 7998539 107.993 8.117 8.119 1359391360 107.993 4.295 8.117 10701069 107.994 4.469 8.118 59473304 107.995 3.962 8.119 219075360 107.996 3.192 8.119 23451128 108.000 1.833 8.121 6657615 108.000 4.082 8.120 33415312 108.000 7.784 8.121 8540856 108.000 8.043 8.119 186195808 108.004 7.760 8.120 12808331 108.005 3.771 8.122 8661552 108.576 2.056 7.963 8548545 108.579 0.853 7.968 3933444 108.582 3.036 7.962 20976244 108.582 4.190 7.965 6746898 108.583 1.769 7.962 6530844 108.585 1.574 7.962 9488246 108.587 7.961 7.965 131480960 108.589 3.253 7.961 13159290 108.600 3.750 7.965 2235758 109.096 7.161 7.168 12285518 109.509 3.215 7.150 4564014 109.530 1.997 6.772 9038537 109.534 4.200 6.774 4710894 109.539 1.765 6.773 17077494 109.539 3.056 6.772 29677292 109.541 1.511 6.773 38767672 109.558 3.799 6.772 18309104 109.580 1.636 7.149 2212980 109.600 0.875 6.767 2329191 109.601 0.684 6.772 4871345 109.601 6.770 6.775 152651088 109.664 1.831 7.154 2358017 110.100 1.848 7.346 4544674 110.100 1.979 7.346 5617878 110.100 4.022 7.342 3223044 110.114 1.637 7.345 4466176 110.117 3.208 7.348 14253480 110.120 1.909 7.347 6350401 110.122 7.333 7.346 64427284 110.160 0.749 7.354 3146334 110.594 1.404 7.499 5874333 110.600 3.938 6.654 2254707 110.609 2.017 6.654 8791088 110.610 6.648 6.651 2653294336 110.610 2.207 7.500 86199360 110.612 0.793 6.651 48519676 110.614 0.796 7.499 67810928 110.615 7.491 6.653 1404812032 110.615 2.423 6.652 29382768 110.615 2.210 6.652 36121796 110.615 6.648 7.501 1547894656 110.618 7.486 7.496 6655137792 110.619 2.430 7.497 86765408 110.622 2.048 7.497 22699604 110.622 2.542 7.492 24190878 110.634 6.798 7.492 865398528 110.635 4.024 7.498 11491464 110.638 1.841 7.498 8021172 110.688 1.552 7.498 5643409 111.409 4.089 7.534 8770246 111.416 4.469 7.537 7822098 111.433 6.872 7.536 1276383744 111.434 4.458 6.883 12119042 111.436 6.872 6.882 4658753536 111.438 1.493 6.874 5100742 111.439 2.396 6.884 35151900 111.440 7.530 6.884 1214609280 111.440 0.835 6.881 6336565 111.444 2.393 7.535 90433336 111.460 4.638 7.535 7193590 111.488 7.528 7.531 5287609344 111.501 2.007 6.884 7433255 111.528 3.488 8.843 10044133 111.533 1.512 8.845 14318367 111.537 8.849 8.845 170809840 111.542 1.954 8.844 21031594 111.550 2.096 8.844 4652368 111.553 3.042 8.847 14460367 111.555 0.788 8.846 10249873 111.807 1.193 7.517 34754520 111.817 1.450 7.518 22138624 111.819 3.371 6.781 11102258 111.820 6.772 6.782 3430995968 111.821 2.314 7.518 87796696 111.821 1.191 6.782 42101476 111.821 0.832 6.781 27773666 111.822 1.438 6.784 11467613 111.823 0.827 7.518 31220548 111.823 7.514 6.782 1161751424 111.823 6.781 7.518 1016845824 111.824 2.046 7.519 29263168 111.825 2.311 6.783 31148430 111.826 4.568 7.520 10552693 111.830 2.047 6.783 10773556 111.833 1.643 6.782 10078081 111.946 6.842 7.524 1161419264 111.989 2.485 7.522 77319840 111.997 6.864 6.871 2597175552 112.000 4.188 6.879 2876565 112.002 2.484 6.875 33947000 112.008 2.229 6.876 18851508 112.013 7.521 6.872 1172032000 112.114 0.849 6.839 5809731 112.155 2.364 6.840 13751775 112.200 3.819 7.550 1576349 112.200 3.816 6.844 2029271 112.200 3.387 7.531 2291852 112.200 3.396 6.839 2166336 112.360 2.763 7.567 79200456 112.361 4.071 7.566 26442678 112.361 2.908 7.567 39377936 112.362 4.073 7.006 12478231 112.362 1.624 7.567 25222734 112.366 7.563 7.005 708654208 112.366 4.614 7.567 18377870 112.367 1.627 7.005 13911405 112.368 6.992 7.567 1083136768 112.368 6.992 7.003 1490762368 112.370 1.194 7.003 19441460 112.372 1.196 7.567 20812752 112.374 2.908 7.005 15016573 112.374 4.598 7.009 10624775 112.375 2.765 7.005 24582038 112.377 7.562 7.564 2689200384 112.687 2.334 7.648 17475070 112.696 6.822 6.833 2756136704 112.708 6.822 7.644 325461984 112.714 7.638 6.830 411723872 112.727 7.638 7.643 2169669888 113.121 -0.170 7.966 13777301 113.126 0.834 7.966 10037373 113.128 3.863 7.970 9478757 113.128 3.017 7.969 32161726 113.128 0.713 7.969 108845168 113.129 7.968 7.969 2782017792 113.129 1.521 7.967 23151738 113.129 1.361 7.969 489529568 113.129 4.563 7.968 186580848 113.130 9.239 7.968 14661998 113.130 4.642 7.969 392367072 113.130 3.108 7.969 61822216 113.131 8.792 7.969 42561688 113.131 7.146 7.970 19793344 113.132 3.594 7.969 9160001 113.134 4.784 7.968 56847076 113.134 3.971 7.969 7412858 113.134 1.757 7.967 15889175 113.135 -0.481 7.968 17226498 113.140 3.385 7.965 7257844 113.148 2.051 7.968 7930137 113.156 1.611 7.967 17885582 113.384 2.823 6.985 7091425 113.392 4.435 7.676 9282516 113.396 2.818 7.673 15113488 113.397 4.792 6.984 191086912 113.398 4.792 7.673 426663040 113.398 6.979 6.985 2165263360 113.400 7.666 7.672 1293960064 113.400 7.668 6.983 329468736 113.402 2.686 7.672 37065528 113.405 2.695 6.984 11710965 113.408 6.978 7.675 610079744 114.200 3.938 7.373 29359794 114.200 1.013 7.375 9095958 114.200 1.738 7.377 20150260 114.203 1.195 7.371 8329878 114.232 3.813 7.373 53268360 114.233 1.431 7.371 11500581 114.234 0.694 7.370 11499760 114.236 2.762 7.372 216063088 114.236 4.071 7.372 39658232 114.236 4.581 7.372 128038624 114.236 1.886 7.372 75379984 114.237 2.897 7.373 86459384 114.237 7.363 7.372 3039673856 114.238 1.605 7.373 23946558 114.242 8.074 7.373 17877300 114.244 7.666 7.373 173838448 114.246 0.904 7.374 13479769 114.884 7.310 7.827 11251297 114.884 3.109 7.827 21798430 114.889 1.339 7.825 7067626 114.902 2.942 7.828 35519792 114.903 7.104 7.828 45066788 114.908 3.185 7.828 25860024 114.910 3.783 7.830 7236184 114.911 4.255 7.828 26615524 114.912 4.314 8.559 9486473 114.914 1.770 8.556 15267635 114.915 3.428 8.557 16011802 114.925 4.088 8.557 58917572 114.927 3.798 8.557 99020088 114.929 8.557 8.557 353895776 114.929 8.353 8.557 40172460 114.929 7.818 7.828 366131008 114.932 1.534 8.556 37283900 114.938 2.002 8.559 9930853 114.939 8.832 7.826 6138218 114.940 7.297 8.557 23105320 115.315 1.429 7.367 38661832 115.315 1.196 7.367 9743044 115.340 2.926 7.375 10257085 115.344 0.892 7.368 14550156 115.345 1.571 7.369 120113224 115.347 2.765 7.370 9373636 115.349 7.363 7.370 2516283136 115.350 1.886 7.370 272078112 115.350 4.073 7.371 17050254 115.351 3.811 7.369 130893856 115.351 8.069 7.371 111730400 115.367 0.535 7.373 12713438 115.400 1.651 7.375 82021144 115.400 3.938 7.380 42690444 115.400 1.529 7.376 79024240 115.647 1.847 7.914 16858538 115.664 8.837 7.920 7320109 115.674 1.963 7.916 14621996 115.677 4.519 7.917 9093267 115.678 8.513 7.915 36233256 115.679 4.373 7.915 64891192 115.680 4.070 7.914 65857936 115.680 7.532 7.915 267020848 115.681 1.447 7.915 72651112 115.681 2.135 7.915 229457488 115.681 7.912 7.915 2928633344 115.684 3.766 7.915 504844192 115.685 8.298 7.918 34560928 115.686 8.115 7.914 160714480 115.700 2.298 7.910 11145678 115.700 2.330 7.911 7839209 116.192 3.540 6.584 24310026 116.193 4.789 6.586 62079968 116.193 3.626 6.585 12001746 116.193 1.364 6.585 77219912 116.193 0.823 6.586 134327392 116.195 3.381 6.586 564272832 116.195 1.687 6.586 87444528 116.195 1.189 6.586 185988400 116.195 -0.482 6.585 104819696 116.196 4.573 6.585 91590504 116.196 -0.170 6.586 36086436 116.197 0.722 6.588 47958680 116.198 7.322 6.586 33370506 116.198 8.794 6.585 16243870 116.200 7.512 6.585 18479158 116.201 6.584 6.586 2334985984 116.203 7.980 6.587 6512024 116.204 3.998 6.583 10937024 116.209 0.468 6.587 11670452 116.215 9.027 6.584 5827677 116.761 -0.176 8.079 7389078 116.778 3.810 8.080 58179720 116.783 4.080 8.080 234057216 116.783 1.642 8.080 84642560 116.783 1.263 8.080 250893200 116.784 8.077 8.080 4275633664 116.784 1.936 8.080 372630720 116.784 4.019 8.080 142072528 116.785 8.350 8.079 265857120 116.785 3.664 8.080 26872090 116.785 0.748 8.080 72349520 116.786 3.204 8.079 20187288 116.789 8.507 8.080 233705792 116.795 7.529 8.082 16922408 116.795 2.148 8.077 32309924 116.795 2.398 8.080 9989973 116.798 1.438 8.081 20384360 116.800 2.509 8.079 11399136 116.892 3.750 7.890 8739786 116.899 7.742 7.887 35290772 116.900 2.308 7.079 82578080 116.900 3.963 7.889 22612508 116.906 1.797 7.888 18435328 116.907 1.999 7.889 31407252 116.914 7.351 7.888 20228324 116.921 7.883 7.888 923451072 116.923 4.519 7.887 40201540 116.923 4.023 7.889 34761036 116.924 2.981 7.888 71207872 116.926 0.824 7.885 5553438 116.927 2.379 7.887 7226931 116.930 3.217 7.888 31852108 116.939 4.841 7.086 126068176 116.942 8.360 7.086 348079520 116.943 4.560 7.087 130610720 116.944 2.755 7.087 33284644 116.944 1.560 7.089 188427696 116.944 0.728 7.086 143180768 116.944 1.817 7.086 59581428 116.946 8.791 7.089 27178384 116.948 -0.175 7.087 12150835 116.948 2.613 7.087 27716388 116.964 2.039 7.089 150621648 116.973 7.944 8.143 191430096 116.983 4.085 8.142 59589044 116.983 1.636 8.142 11006219 116.985 1.815 8.143 177630960 116.985 1.269 8.142 34828612 116.988 2.315 8.143 126462360 116.989 4.542 8.144 135150016 116.990 1.448 8.143 101276840 116.991 3.769 8.143 262110688 116.992 7.530 8.143 59723312 116.992 4.371 8.144 16934380 116.996 8.135 8.143 4752378368 117.000 3.822 8.142 183962736 117.000 4.019 8.142 29404032 117.010 2.164 8.146 67959328 117.012 2.056 8.145 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9.249 118490432 124.393 1.816 9.248 84372016 124.398 2.826 9.249 19993278 124.409 1.359 9.248 10664833 124.410 1.236 9.249 10837865 124.413 3.118 9.251 97054528 125.095 8.196 8.792 20433778 125.097 1.269 8.792 20032534 125.100 7.966 8.793 30649956 125.100 1.362 8.793 51098712 125.102 3.381 8.791 78339664 125.103 7.089 8.794 17869276 125.103 4.841 8.792 429128448 125.103 1.801 8.793 18641416 125.103 0.711 8.792 289555712 125.104 8.790 8.792 1925725824 125.104 4.482 8.791 10840407 125.104 -0.475 8.793 37283204 125.104 0.834 8.793 32629112 125.105 4.658 8.792 133430024 125.105 -0.172 8.792 173111824 125.106 1.572 8.792 44433268 125.116 3.100 8.792 6880784 125.121 6.586 8.791 10428065 129.288 10.100 10.102 396504128 129.300 7.504 10.103 1352301 129.303 7.205 10.103 8699303 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 N 15 NH 1 2042196.830 . . . 17035 1 2 H 1 H 2 11901.456 . . . 17035 1 3 H 1 HN 1 15243.902 . . . 17035 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 17035 1 stop_ save_ save_Cnoesy_aliph.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_aliph.list _Spectral_peak_list.Entry_ID 17035 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 12.898 7.145 0.719 8851592 12.900 1.402 0.722 53011640 12.900 8.466 0.718 7155012 12.907 3.016 0.717 21641462 12.914 7.359 0.719 19505698 12.918 3.289 0.717 24120920 12.919 8.405 0.719 9625074 12.920 8.263 0.718 8147784 12.921 3.418 0.717 40820452 12.924 0.545 0.717 178037424 12.924 0.443 0.715 54893296 12.927 2.216 0.718 13816346 12.929 3.918 0.718 108443064 12.929 3.779 0.718 44305336 12.930 1.141 0.717 230670976 12.931 4.178 0.718 48889980 12.931 7.675 0.717 25665552 12.932 2.014 0.717 142689472 12.933 1.744 0.717 214661808 12.935 1.568 0.717 87911696 12.935 0.715 0.717 9506590720 12.936 0.907 0.717 438643904 13.647 1.199 0.754 50801896 13.650 1.798 0.756 49237768 13.655 7.097 0.753 14854553 13.660 1.573 0.756 125023416 13.663 3.208 0.757 26326358 13.666 0.758 0.757 14416983040 13.672 4.833 0.757 33246490 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58.200 1.641 4.020 12750274 58.200 1.274 4.023 6164202 58.200 7.337 4.021 6477462 58.200 7.891 4.025 39959876 58.200 8.128 4.022 11028427 58.200 2.340 4.018 40732932 58.233 2.043 4.025 143005824 58.300 1.792 4.177 63932076 58.300 2.072 4.177 137652080 58.300 8.468 4.184 23452342 58.300 2.280 4.184 80937424 58.300 0.900 4.180 23162612 58.300 1.119 4.178 2467144 58.314 8.075 3.801 7023840 58.326 7.939 4.175 90775896 58.332 1.623 3.804 55656424 58.339 7.684 3.800 27935834 58.344 1.454 3.800 88269648 58.352 6.774 3.800 23349352 58.353 1.893 3.800 229210256 58.355 3.806 3.800 2638484736 58.356 3.060 3.798 57452392 58.358 7.374 3.800 137373760 58.400 1.520 3.882 7435108 58.466 4.572 4.570 2203544320 58.500 7.734 4.181 19524772 58.562 1.822 4.574 22762512 58.572 2.056 4.578 11578232 58.588 2.281 4.574 20052224 58.602 3.992 4.575 143860672 58.602 1.194 4.575 222802624 58.602 0.724 4.574 20603520 58.602 -0.483 4.571 14494264 58.603 1.366 4.575 182383248 58.605 3.596 4.575 239803760 58.623 9.051 4.576 10612973 58.628 6.590 4.575 53362748 58.628 4.777 4.575 129899152 58.671 0.883 4.067 17263244 58.685 6.987 4.067 13305467 58.709 2.922 4.070 26722204 58.721 2.768 4.067 36148564 58.761 2.134 4.039 239544672 58.784 7.386 4.069 40501940 58.791 7.534 4.050 51485736 58.800 1.626 4.068 224985392 58.800 1.503 4.082 135934880 58.800 8.240 4.082 35995228 58.820 1.197 4.069 31993506 58.840 2.012 4.080 345881728 58.844 7.475 4.079 47223764 58.856 8.351 4.084 68903416 58.858 8.512 4.042 112904544 58.893 4.068 4.069 5354805760 58.893 1.840 4.066 171706096 58.959 2.432 4.049 152308160 58.995 7.872 4.062 124138624 59.000 2.382 4.064 155828384 59.029 8.084 4.057 50259576 59.047 2.431 3.936 78718576 59.054 6.821 4.063 9152809 59.059 2.156 3.936 172039344 59.061 2.034 3.942 116871560 59.062 8.451 3.945 8268082 59.065 3.935 3.935 2441165824 59.069 7.898 3.936 23787092 59.073 7.713 3.935 96244584 59.074 1.544 3.933 24468876 59.079 4.267 4.268 2200965120 59.080 1.799 3.935 58581980 59.087 0.874 3.935 70722472 59.097 4.683 3.931 10347449 59.100 7.807 4.268 24659618 59.100 7.779 3.935 83911024 59.100 7.369 4.264 11943448 59.100 7.620 3.945 56141804 59.106 7.136 4.267 67372424 59.112 3.216 4.267 206919504 59.117 2.984 4.268 166300320 59.119 7.304 4.266 16268254 59.134 6.664 3.930 3014807 59.142 0.828 4.265 9214067 59.143 7.893 4.270 35068932 59.168 4.477 4.477 986284992 59.170 3.196 4.476 53556532 59.180 7.338 4.478 29522868 59.182 3.003 4.476 44501328 59.196 2.208 4.049 229632288 59.197 8.045 4.477 40351196 59.197 8.128 4.482 27826132 59.200 8.257 4.482 2314374 59.215 1.647 4.476 11192463 59.222 0.850 4.476 12573555 59.279 1.748 4.175 59225628 59.294 7.686 4.179 42421684 59.300 1.590 4.183 11070142 59.300 3.254 4.183 35039764 59.300 3.044 4.180 5013750 59.303 0.684 4.179 109743136 59.306 3.360 4.179 133553840 59.307 3.856 4.178 227370880 59.309 1.017 4.178 86396176 59.310 1.258 4.087 20177840 59.455 3.221 4.081 27798052 59.524 2.017 4.183 53849768 59.792 3.756 3.750 1731184896 59.793 2.052 3.748 67150640 59.794 7.895 3.748 31910560 59.795 1.579 3.749 104667608 59.799 3.225 3.746 15705810 59.800 8.013 3.746 15600775 59.800 0.667 3.750 19872698 59.800 1.148 3.750 5751014 59.800 1.401 3.748 18366624 59.802 1.788 3.749 99600024 59.803 8.427 3.752 60340520 59.805 3.003 3.749 24161032 59.808 0.993 3.747 16904550 59.811 0.717 3.749 42677480 59.814 7.351 3.750 29567300 59.825 4.092 3.748 34783784 59.825 3.934 3.753 61210620 59.850 4.447 3.747 9607173 59.892 1.895 4.134 148990080 59.900 4.259 4.139 223144000 59.901 4.141 4.140 2396170496 59.908 7.879 4.137 39790816 59.915 2.043 4.138 93499008 59.916 1.207 4.137 29462936 59.935 8.229 4.138 42789656 59.943 9.125 4.138 36878156 59.944 2.369 4.138 98855432 60.524 8.520 3.661 8653717 60.547 -0.167 3.666 36134656 60.547 8.348 3.666 38904564 60.556 7.844 3.666 20146060 60.559 3.140 3.668 55201488 60.560 0.751 3.668 134080816 60.561 3.669 3.668 1624503040 60.562 2.105 3.668 148045328 60.563 1.560 3.670 10679982 60.565 1.269 3.668 116559232 60.571 0.470 3.668 26069164 60.573 4.206 3.667 15913168 60.573 4.039 3.672 20278922 60.573 1.999 3.667 132240144 60.573 2.218 3.667 61989052 60.576 8.186 3.668 72008632 60.585 7.881 3.901 11886773 60.588 3.846 3.671 58725768 60.597 7.506 3.668 7193476 60.627 8.079 3.900 34310308 60.630 1.237 3.900 122699688 60.631 7.152 3.900 65748268 60.633 2.061 3.901 98640352 60.651 8.254 3.901 95801112 60.655 1.618 3.901 63739604 60.657 4.517 3.988 12170344 60.678 4.501 3.903 15374327 60.685 6.824 3.902 31807684 60.689 7.924 3.992 39720540 60.695 2.236 3.991 145838496 60.696 2.391 3.992 40930248 60.700 7.921 3.900 10314227 60.700 1.992 3.904 101099512 60.702 1.991 3.991 239701376 60.704 3.990 3.991 2103272576 60.704 7.335 3.992 25343766 60.706 9.044 3.992 68700008 60.708 7.100 3.990 12092228 60.711 1.894 3.996 186905856 60.723 7.714 3.993 12254408 60.831 1.830 3.908 174922016 60.834 3.124 3.903 11106222 60.846 3.914 3.908 2290397696 60.913 4.675 3.904 10526069 60.959 0.524 3.910 40883100 61.205 4.137 3.423 13853787 61.252 1.394 3.919 159496704 61.259 7.492 3.920 64971332 61.261 2.012 3.432 28836810 61.264 3.071 3.431 12241927 61.264 6.988 3.920 71808880 61.266 0.957 3.920 145798592 61.267 8.947 3.920 25798600 61.269 1.772 3.432 72760400 61.272 8.246 3.433 25609302 61.273 3.435 3.433 1442435712 61.274 0.673 3.433 110565936 61.275 0.859 3.433 39868456 61.276 1.153 3.432 101957824 61.276 4.434 3.430 6637244 61.278 1.521 3.432 139560752 61.279 8.640 3.920 79876904 61.281 8.626 3.431 14441536 61.285 7.303 3.434 42296320 61.300 1.984 3.918 172975856 61.300 1.835 3.918 148834128 61.300 8.564 3.432 10412302 61.300 1.150 3.921 26999646 61.300 0.476 3.915 36486584 61.300 7.932 3.918 4822846 61.300 8.177 3.914 24735190 61.335 3.439 4.583 17145792 61.377 1.588 4.578 14092535 61.387 3.009 4.574 6996165 61.414 1.797 4.574 12404188 61.416 3.164 4.574 8738045 61.435 4.130 4.575 22573278 61.435 1.201 4.577 8976829 61.435 0.737 4.575 19623440 61.437 2.050 4.574 9247288 61.443 1.364 4.574 225425488 61.445 3.976 4.572 31415560 61.446 4.807 4.574 297584160 61.446 4.574 4.574 1949668992 61.448 9.288 4.575 45473104 61.450 7.972 4.574 77661040 61.465 3.590 4.574 10668622 61.502 3.825 3.435 20916758 61.929 8.597 4.091 23464592 61.967 8.357 3.796 29820740 61.969 4.091 3.795 297439808 61.971 3.803 4.095 389495712 61.972 1.996 4.099 45404216 61.982 8.566 3.796 32406212 61.983 1.527 4.102 21467304 61.988 2.001 3.799 13005965 62.000 3.206 3.793 14832716 62.000 8.840 3.793 9918418 62.000 8.345 4.096 16498705 62.080 3.802 3.796 3054313984 62.127 1.808 4.125 31164050 62.162 1.576 4.128 33177270 62.175 8.284 4.121 39653304 62.179 4.123 4.121 2188472832 62.181 2.065 4.128 47379884 62.182 4.801 4.123 33221804 62.193 0.864 4.118 15311669 62.201 2.816 4.131 14465373 62.208 3.102 3.794 52568260 62.208 4.267 3.794 36119896 62.208 4.556 3.794 19561988 62.211 9.295 4.131 8555089 62.230 3.978 4.125 204455360 62.243 7.877 4.130 6635734 62.243 2.059 3.974 11012138 62.267 4.583 4.117 13688584 62.281 1.779 3.976 7499220 62.295 9.130 4.127 6346463 62.309 1.570 3.974 11466675 62.330 8.240 3.975 9270029 62.413 4.570 3.971 27120264 62.440 9.290 3.972 22261486 62.440 7.862 3.799 7837067 62.452 3.975 3.973 4254721024 62.456 9.128 3.972 26696256 62.469 6.772 3.797 9301102 62.487 1.533 3.797 58641164 62.494 7.308 3.798 22836508 62.500 2.840 3.983 3278711 62.509 8.835 3.796 37503808 63.256 8.168 4.294 12656289 63.261 3.830 4.277 32331054 63.275 4.096 4.276 31935746 63.286 4.290 4.286 1980416384 63.286 1.980 4.278 56630672 63.294 2.284 4.278 184147360 63.295 1.369 4.278 63162760 63.298 8.835 4.278 152723728 63.304 3.198 4.278 18609876 63.310 7.139 4.277 9748226 63.320 0.817 4.279 10366416 63.333 3.352 4.277 17421002 63.333 0.671 4.278 9727492 63.448 7.102 3.384 8265218 63.471 0.712 3.388 70209048 63.471 1.360 3.388 25936310 63.480 4.588 3.387 15403498 63.484 6.772 3.385 7504758 63.485 4.821 3.389 14317210 63.488 7.519 3.394 8857613 63.489 1.238 3.388 39835828 63.492 -0.166 3.388 125366280 63.493 3.387 3.388 1511460480 63.494 -0.476 3.388 122259328 63.496 6.590 3.388 258664992 63.496 1.686 3.389 15570855 63.498 0.798 3.387 98014160 63.501 3.826 3.384 10559400 63.503 8.795 3.388 43765904 63.516 4.079 3.384 8861754 63.521 0.475 3.386 9758675 63.522 3.573 3.387 25872330 65.654 2.934 3.910 13915309 65.656 2.052 3.914 113472568 65.658 7.106 3.914 42633420 65.659 2.230 3.914 122561936 65.660 1.136 3.914 110828416 65.660 4.774 3.912 14827000 65.661 0.898 3.913 23923276 65.664 3.917 3.914 2179720960 65.664 1.862 3.914 223024560 65.664 7.907 3.913 22213634 65.665 1.635 3.914 68325800 65.665 1.373 3.914 80709440 65.668 9.043 3.914 17193248 65.683 7.334 3.915 11204554 65.685 4.574 3.913 23818526 65.689 3.595 3.912 21108552 65.954 1.386 3.390 87592128 65.954 -0.487 3.390 7355622 65.986 1.132 3.434 182719632 65.987 0.909 3.433 359075008 65.989 7.353 3.434 7055688 65.991 4.030 3.429 19969730 65.991 1.399 3.429 100884976 65.992 3.433 3.431 2217954560 65.993 2.222 3.433 61387268 65.995 8.348 3.386 13559775 65.995 7.105 3.434 72875424 65.995 7.635 3.434 28407466 65.995 3.919 3.427 21029610 65.997 7.923 3.433 23798888 66.000 8.473 3.389 15099984 66.000 0.962 3.426 270158400 66.000 0.719 3.429 27889208 66.007 3.388 3.388 1992822144 66.007 0.815 3.388 215330032 66.009 2.053 3.386 134946944 66.010 1.787 3.387 124945000 66.010 0.470 3.387 142686656 66.012 8.527 3.386 33309422 66.018 6.824 3.432 6250584 66.022 8.947 3.385 60171776 66.028 8.189 3.386 20181682 66.723 4.537 3.819 20778380 66.739 4.244 3.824 83863160 66.748 3.826 3.824 2568318976 66.765 7.880 3.823 24995692 66.775 1.428 3.823 17655158 66.776 7.377 3.824 31479670 66.777 1.202 3.824 172662576 66.778 1.876 3.824 60429660 66.782 2.933 3.821 12783146 66.782 8.228 3.825 93369888 66.784 1.619 3.824 52903972 66.787 2.039 3.821 9511214 68.585 2.377 4.251 7675449 68.600 4.140 4.256 224313808 68.632 4.251 4.252 1769520768 68.633 7.879 4.251 84475552 68.634 1.201 4.251 254353952 68.637 8.227 4.251 147223344 68.637 1.626 4.252 23440100 68.640 1.857 4.254 16484659 68.658 2.019 4.252 14786843 68.710 3.832 4.252 56263268 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 13894.809 . . . 17035 2 2 H 1 H 2 11901.456 . . . 17035 2 3 H 1 HC 1 15243.902 . . . 17035 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 17035 2 stop_ save_ save_Cnoesy_arom.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode Cnoesy_arom.list _Spectral_peak_list.Entry_ID 17035 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $NC_sample _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 Data Height 115.084 2.545 7.511 8933882 115.089 2.243 7.498 8403763 115.142 7.219 7.500 13557786 115.146 0.955 7.505 9707601 115.160 1.050 7.504 14110981 115.164 3.935 7.504 35518136 115.164 1.551 7.507 13084701 115.166 2.158 7.504 37306428 115.169 7.109 7.494 8162544 115.173 2.081 7.507 25011756 115.200 7.002 7.503 12036347 115.204 6.948 7.504 107991568 115.207 7.456 7.506 1381172992 115.207 3.173 7.505 64585708 115.224 1.453 7.506 95252328 115.228 0.829 7.496 9865032 115.236 0.555 7.507 32260632 115.273 1.899 7.508 10741961 115.309 6.786 7.501 18222850 115.319 8.129 7.507 9931870 115.361 2.613 7.508 13239764 115.500 1.212 7.503 5847817 120.160 8.201 7.151 19915414 120.175 0.948 7.148 9696362 120.186 1.210 7.149 17510386 120.199 1.688 7.150 10828957 120.200 1.368 7.151 3788907 120.200 -0.484 7.153 607201 120.202 6.786 7.150 101506264 120.221 1.943 7.146 5500288 120.237 1.830 7.153 24746078 120.240 7.919 7.151 11569403 120.252 1.444 7.151 123626288 120.254 3.921 7.150 46135412 120.258 3.152 7.150 110832720 120.258 3.152 7.150 110832720 120.299 0.801 7.158 8955398 120.300 3.031 7.151 42464504 120.329 1.305 7.150 27359958 120.333 2.168 7.158 5704289 120.379 0.618 7.147 8991009 120.414 4.664 7.148 12794928 120.698 4.834 7.162 5374708 121.969 2.149 6.804 6317044 122.107 1.592 6.816 19250680 122.120 6.944 6.822 210484576 122.130 0.615 6.823 45076568 122.135 7.458 6.824 9240768 122.136 0.964 6.823 53828100 122.137 1.444 6.822 52315980 122.140 1.208 6.823 92442072 122.144 6.784 6.823 1190219776 122.145 1.996 6.818 25443964 122.150 1.703 6.824 73294120 122.152 1.839 6.820 8215224 122.153 3.927 6.822 34265404 122.157 1.048 6.821 36708348 122.200 0.545 6.825 21474170 122.206 7.105 6.822 123217704 122.210 3.152 6.819 7094590 122.403 8.022 6.820 14199045 123.897 1.568 6.989 14995452 123.900 1.395 7.000 6306006 123.900 2.027 7.000 9399131 123.900 0.473 7.000 5550104 124.014 2.086 6.990 38120924 124.027 1.205 6.989 28325170 124.043 1.050 6.989 114165192 124.051 7.455 6.988 113712816 124.055 6.945 6.986 1138130432 124.057 0.825 6.991 8386598 124.067 1.451 6.988 42105724 124.067 0.961 6.989 69408952 124.083 3.936 6.988 50490484 124.083 3.154 6.993 7684514 124.086 0.559 6.989 67897240 124.097 6.788 6.988 207608992 124.151 1.701 6.984 10737293 124.163 1.887 6.989 10593400 124.198 7.108 6.984 24736882 126.513 7.118 7.249 49790888 126.571 0.812 7.256 20477608 126.598 4.733 7.254 36637072 126.604 7.441 7.245 7911663 126.618 3.157 7.256 18544610 126.620 1.650 7.255 17808680 126.629 7.210 7.255 2044139392 126.646 9.161 7.256 60844568 126.654 3.032 7.255 33208464 126.656 1.316 7.259 13304495 131.302 6.951 7.119 60558920 131.315 7.303 7.129 536391840 131.382 4.488 7.170 11296056 131.400 2.397 7.170 5250336 131.402 7.084 7.126 3607568128 131.406 7.672 7.126 10688031 131.413 8.751 7.130 15063900 131.433 3.823 7.130 16956084 131.439 3.121 7.129 32163008 131.460 2.070 7.349 22629484 131.462 4.279 7.133 9366129 131.478 7.388 7.342 149375296 131.500 3.093 7.350 9315541 131.509 4.799 7.130 15957555 131.515 3.236 7.129 36334368 131.515 3.236 7.129 36334368 131.526 4.529 7.351 39101064 131.526 3.252 7.352 50045844 131.534 7.923 7.344 7936124 131.534 1.655 7.361 8918543 131.536 3.929 7.350 11809129 131.538 3.782 7.354 18327662 131.546 4.050 7.350 12003657 131.552 0.911 7.355 52177532 131.555 8.880 7.340 4734848 131.557 1.220 7.356 10688632 131.558 7.829 7.344 22666446 131.561 3.021 7.351 53483020 131.563 0.772 7.352 13142463 131.568 6.819 7.343 15256326 131.580 1.889 7.354 11491777 131.589 2.445 7.354 9016214 131.596 7.867 7.177 11740257 131.597 1.464 7.356 23266346 131.661 2.365 7.361 7312996 131.684 4.278 7.368 6837050 131.719 2.278 7.356 4819430 131.726 3.030 7.173 32951980 131.733 3.262 7.176 33890516 131.781 0.917 7.177 21212468 131.787 4.281 7.178 6891635 131.821 1.464 7.183 6991160 132.171 4.481 7.163 7216802 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Carom 1 5988.024 . . . 17035 3 2 H 1 H 2 10000.000 . . . 17035 3 3 H 1 HC 1 15243.902 . . . 17035 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 17035 3 stop_ save_ save_4D_ccnoesy.list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 4D_ccnoesy.list _Spectral_peak_list.Entry_ID 17035 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $NC_sample_in_D2O _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '4D CC NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; w1 w2 w3 w4 Data Height 13.612 24.590 0.737 4.458 311301 13.612 33.991 4.475 4.459 0 13.612 22.580 1.598 4.458 -105101 13.612 22.604 1.253 4.459 -141409 13.612 27.237 1.552 4.456 80812 13.612 32.178 1.827 4.473 48379 13.612 15.967 -0.108 4.470 82089 13.612 13.613 4.476 4.459 3224988 13.612 13.613 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4.387 4.373 4617759 30.990 22.424 1.141 2.222 245867 31.005 16.111 1.828 1.809 -43471 31.037 33.461 0.828 0.818 -314761 31.039 32.164 2.524 2.241 -50845 31.055 22.411 1.143 2.072 50842 31.065 31.073 2.530 1.559 300279 31.074 31.084 2.533 4.389 -136526 31.074 31.076 2.532 2.071 814324 31.075 31.079 2.530 1.758 373116 31.082 31.083 2.532 0.846 165039 31.100 27.194 1.571 1.865 -196152 31.102 29.387 2.086 2.064 -83789 31.104 31.126 1.835 4.372 -62478 31.109 31.103 1.756 1.904 -767879 31.149 27.141 1.579 1.783 892578 31.155 27.205 1.569 2.242 -69772 31.159 13.613 2.303 1.798 -140508 31.164 33.526 4.556 2.038 -143997 31.168 27.173 1.566 2.208 -76454 31.170 33.796 2.301 2.037 497704 31.176 31.106 1.378 1.787 -60327 31.190 17.667 1.266 1.807 89856 31.190 33.541 4.556 1.808 -103443 31.193 33.765 2.305 1.803 277275 31.237 14.266 3.831 1.801 73514 31.269 31.309 2.015 0.851 90696 31.271 14.347 3.831 1.821 78625 31.276 20.523 0.472 0.852 92753 31.305 16.934 0.987 0.849 179290 31.306 17.251 2.037 1.781 -70117 31.314 16.932 0.977 1.791 170542 31.314 31.331 0.865 1.791 144944 31.317 31.384 0.843 0.830 217177 31.326 18.872 1.419 1.792 176391 31.336 24.498 3.406 1.791 127852 31.343 24.472 3.419 0.846 132689 31.346 28.270 2.106 2.061 64126 31.347 31.324 1.818 1.559 1044612 31.349 31.345 1.817 0.848 369027 31.357 31.290 2.026 3.378 -66372 31.361 18.984 1.399 0.849 119533 31.376 31.340 1.841 2.210 -515425 31.378 33.709 2.039 2.072 -87977 31.381 20.580 0.472 1.792 77450 31.418 24.215 3.918 2.056 108744 31.460 24.212 3.919 1.859 200493 31.462 28.250 2.270 2.051 290855 31.464 28.257 1.813 2.053 267694 31.478 28.273 2.265 1.858 137387 31.479 29.803 3.998 2.055 -45134 31.533 20.923 2.930 2.055 -81924 31.542 31.551 1.620 1.755 -288907 31.581 33.566 0.842 0.855 -151785 31.612 31.121 1.875 2.052 291814 31.619 31.567 1.839 1.813 5697442 31.619 31.687 4.265 2.046 45662 31.635 31.640 4.256 1.796 53879 31.644 21.045 2.931 1.857 -98738 31.648 31.673 4.256 3.399 142331 31.653 33.442 0.820 0.812 691522 31.680 31.681 4.274 3.132 119995 31.683 31.704 4.274 4.387 -792251 31.702 31.731 1.856 4.373 -49671 31.721 31.725 1.862 3.377 -122468 31.735 27.993 1.799 1.839 161036 31.745 25.509 0.854 0.837 -631731 31.778 16.835 3.800 1.868 230011 31.785 25.175 3.832 1.888 64392 31.855 30.379 1.966 1.865 -111406 31.873 23.464 0.832 0.816 -793104 31.876 25.534 1.452 1.887 133787 31.948 31.853 1.609 1.858 -54045 31.982 31.944 1.855 3.142 -169080 32.002 31.994 1.857 1.839 5798126 32.004 27.449 1.637 2.072 -41338 32.034 32.059 2.111 3.383 -54857 32.071 33.363 1.113 7.508 134764 32.085 32.084 2.121 2.089 1324630 32.087 19.097 3.913 2.067 71254 32.089 32.104 2.099 3.362 -59246 32.103 26.423 1.788 1.803 253346 32.119 32.124 2.974 1.846 62855 32.151 17.058 4.843 1.811 64690 32.155 29.441 1.574 2.059 87763 32.169 26.427 1.797 2.078 94085 32.171 32.110 2.268 3.112 -56480 32.172 32.144 2.989 3.383 -85569 32.174 29.474 1.590 2.077 92138 32.177 20.675 4.127 2.068 55457 32.205 32.195 4.778 4.764 6301439 32.250 32.248 2.268 2.249 1661563 32.278 13.919 1.854 1.822 -45115 32.289 32.282 1.831 1.811 5182572 32.293 32.238 1.833 3.382 -95811 32.312 29.084 1.622 1.811 279152 32.314 30.566 2.046 1.998 56837 32.315 27.484 2.007 2.251 213605 32.344 32.336 4.717 3.375 94399 32.354 33.562 0.732 1.323 40238 32.355 30.446 2.056 1.982 55871 32.355 32.294 4.731 3.148 81790 32.357 25.348 1.617 1.815 390547 32.374 19.339 3.912 1.808 160101 32.379 28.702 1.646 1.989 77814 32.403 17.261 4.074 1.987 87703 32.412 17.257 4.072 1.810 168385 32.413 22.400 1.142 1.989 47237 32.416 32.392 4.721 1.829 42542 32.428 14.479 3.848 1.982 68782 32.450 25.304 1.632 1.989 157445 32.451 33.330 2.033 2.057 -266423 32.474 20.467 4.104 1.834 55514 32.481 21.241 0.904 1.810 125979 32.510 25.747 1.414 1.845 120355 32.634 32.542 1.817 2.284 -258357 32.656 19.656 3.921 1.831 139112 32.657 19.732 3.931 1.978 65199 32.663 20.472 4.102 1.967 81871 32.689 21.081 0.894 1.993 178492 32.690 25.797 1.398 1.978 100604 32.700 25.245 0.547 1.834 72560 32.701 25.815 1.396 1.826 140502 32.702 29.544 1.375 1.824 71604 32.725 18.175 2.770 4.581 178605 32.727 18.165 2.911 4.582 282093 32.730 32.726 1.994 2.278 -330922 32.743 21.831 4.287 2.287 203899 32.746 29.528 1.488 1.988 52400 32.755 32.753 1.387 2.287 316091 32.758 32.762 1.999 1.986 4645473 32.764 32.742 1.384 1.366 591435 32.790 32.855 2.321 2.010 207057 32.798 32.789 2.328 2.289 1267434 32.800 23.844 0.890 1.835 90991 32.807 32.854 1.980 2.073 -492470 32.817 21.802 4.286 1.370 68937 32.821 16.896 2.022 2.005 218728 32.871 32.896 1.378 2.408 -46539 32.983 33.353 1.110 7.513 312004 32.992 15.886 2.162 1.998 61701 33.015 22.292 1.367 1.966 -145091 33.016 22.302 1.210 0.737 44860 33.027 33.040 4.578 4.561 6753867 33.032 22.213 1.205 1.321 -244014 33.040 23.406 0.830 0.709 523819 33.043 24.585 0.736 4.561 -359214 33.052 23.619 0.738 0.740 -638232 33.059 17.362 0.729 1.329 -259812 33.059 24.560 0.735 1.344 -162943 33.063 28.987 1.647 2.249 -131547 33.064 23.619 0.727 1.349 -179541 33.065 33.016 5.083 4.561 50773 33.066 16.128 2.148 1.983 69668 33.070 19.579 1.482 1.829 -72282 33.074 21.699 1.597 2.224 47464 33.075 20.430 2.613 4.560 269465 33.080 20.427 2.743 4.562 241014 33.084 31.441 2.013 1.998 105248 33.100 19.192 1.359 1.963 -281896 33.113 19.132 1.372 0.731 -273437 33.118 19.179 1.361 1.346 -541438 33.137 29.141 1.653 2.008 -76847 33.152 33.118 4.573 2.498 62977 33.167 27.181 1.551 0.736 -122893 33.176 23.409 0.852 1.367 115231 33.183 14.569 4.534 4.580 275755 33.188 23.466 0.826 2.339 42899 33.233 33.245 2.190 2.444 202207 33.235 14.036 0.735 0.717 521366 33.252 33.235 1.761 0.713 142059 33.264 25.478 0.859 2.337 47678 33.274 13.613 2.689 4.591 -40305 33.274 17.110 4.053 4.040 -44711 33.294 33.332 4.065 4.568 -150878 33.312 17.494 0.859 1.367 47355 33.330 13.807 1.164 4.604 66121 33.344 27.537 1.565 0.710 -112659 33.349 14.973 2.188 2.249 98871 33.357 15.900 4.103 4.071 -60314 33.376 33.372 2.463 2.414 2592738 33.417 33.479 0.821 4.595 -67630 33.417 33.486 0.812 4.540 -60023 33.424 33.469 0.814 2.512 -188939 33.426 33.483 0.817 4.031 -79661 33.438 33.460 0.819 4.069 -80244 33.451 33.503 0.810 2.306 -207935 33.473 15.154 2.311 2.321 234798 33.479 17.503 3.954 2.418 92785 33.496 28.153 2.219 2.229 911814 33.505 28.239 2.410 2.473 222282 33.517 31.169 2.049 4.542 -195053 33.517 33.532 0.796 2.413 -190877 33.518 30.070 1.800 0.711 -68820 33.526 17.824 4.056 2.474 90222 33.533 16.962 0.984 0.710 -111920 33.555 31.192 1.831 4.543 -123139 33.556 21.234 0.904 0.710 -255533 33.571 15.544 0.675 0.712 -475330 33.573 18.287 3.753 0.712 -87640 33.578 28.509 1.743 0.710 -307580 33.581 22.392 3.249 0.710 50483 33.587 17.737 4.190 0.710 -103251 33.596 16.200 3.926 0.711 -184286 33.597 17.534 2.029 0.712 207944 33.597 28.518 1.014 0.710 -397200 33.606 33.561 5.088 4.546 60602 33.607 18.025 1.155 0.712 -396115 33.623 33.627 0.727 0.712 17859988 33.627 17.759 4.056 2.233 124525 33.639 33.632 1.816 2.322 -253005 33.640 33.535 4.541 2.490 77611 33.657 33.755 2.327 4.540 -448926 33.666 33.758 2.057 4.537 -67056 33.675 33.687 4.056 4.038 3438350 33.686 33.699 2.052 4.029 -81843 33.686 33.670 3.779 2.316 46885 33.688 33.589 4.545 2.405 82337 33.725 33.716 2.055 4.049 -79438 33.728 29.483 2.108 2.481 -123580 33.732 14.313 4.356 2.329 133198 33.738 29.549 2.109 2.323 1688728 33.754 33.740 2.055 2.307 -958356 33.755 29.568 1.849 2.320 -100721 33.757 29.959 2.040 4.039 -60034 33.760 33.724 2.050 0.709 119403 33.763 33.735 2.334 2.320 34119304 33.767 18.165 2.332 2.318 44677 33.768 29.504 2.632 2.324 50936 33.772 31.170 2.058 2.291 404406 33.782 18.984 1.404 4.035 -407190 33.784 29.416 2.342 2.325 476327 33.790 31.146 2.340 2.316 229480 33.791 31.161 1.833 2.292 188022 33.801 33.741 2.331 0.719 289635 33.814 33.772 1.366 2.324 -96633 33.820 18.545 1.449 2.289 201000 33.991 33.424 2.856 4.542 -51649 33.991 13.613 2.860 4.552 -44741 33.991 13.613 2.340 4.540 187049 33.991 13.613 2.686 4.546 44065 33.991 25.493 0.787 4.037 -100109 33.991 33.787 2.338 4.062 -295974 33.991 33.991 0.751 4.063 0 33.991 20.672 4.111 4.041 80607 33.991 17.392 4.109 4.039 93864 33.991 16.290 4.113 4.043 78586 33.991 15.959 4.076 4.069 110803 33.991 13.613 4.289 4.029 -852034 33.991 19.148 1.368 0.735 588539 33.991 21.280 1.066 0.727 -95544 33.991 22.341 1.364 0.741 142094 33.991 23.488 0.837 0.707 -1471949 33.991 23.643 0.737 0.740 1671777 33.991 29.177 1.622 0.718 78725 33.991 27.038 1.553 0.723 88774 33.991 30.443 2.260 2.248 140402 33.991 30.243 1.943 2.225 -66946 33.991 29.045 1.649 2.248 437047 33.991 33.991 0.769 2.228 0 33.991 28.231 2.048 2.498 -61675 33.991 13.613 2.373 2.482 2198633 33.991 31.681 2.273 2.321 -88598 33.991 30.811 2.961 2.313 366506 33.991 29.410 2.525 2.327 70965 33.991 29.256 1.668 2.342 -56534 33.991 28.294 2.248 2.319 -55748 33.991 32.563 2.311 2.316 -272999 33.991 27.009 1.752 2.345 59394 33.991 24.945 0.887 2.332 -66438 33.991 23.517 0.843 2.314 -58418 33.991 18.862 3.013 2.347 -47241 33.991 18.538 2.675 2.329 67896 33.991 13.613 3.920 2.322 -79139 33.991 13.613 4.284 2.345 -81231 33.991 15.759 2.187 2.320 -93155 33.991 15.603 2.359 2.325 -189651 33.991 14.644 2.342 2.324 -320748 33.991 13.613 2.867 2.326 -125395 33.991 13.847 2.227 2.329 270663 33.991 13.613 2.353 2.326 -12795535 33.991 13.613 1.678 2.319 64350 33.991 13.613 1.480 2.322 58265 33.991 13.613 1.406 2.326 58124 33.991 13.613 1.283 2.313 45250 33.991 29.829 1.915 2.281 -95075 33.991 26.678 2.151 2.276 49179 33.991 24.870 1.427 2.286 80403 33.991 22.566 3.177 2.301 -66453 33.991 21.674 1.696 2.318 -54001 33.991 21.743 1.646 2.292 -58849 33.991 21.106 2.934 2.306 -169094 33.991 18.509 2.663 2.273 -48021 33.991 33.991 4.298 2.308 0 33.991 33.991 3.981 2.318 0 33.991 33.991 0.771 2.296 0 33.991 33.401 4.564 2.296 -79419 33.991 30.205 1.978 2.403 64638 33.991 29.848 1.834 2.433 46774 33.991 29.425 2.353 2.432 -58958 33.991 29.519 2.323 2.403 -64367 33.991 28.202 2.148 2.415 558657 33.991 27.213 1.559 2.426 75131 33.991 32.279 1.820 2.438 95865 33.991 32.086 2.341 2.404 -68487 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 Caliph 1 3114.173 . . . 17035 4 2 C 13 C 2 3114.173 . . . 17035 4 3 H 1 HC 2 4188.043 . . . 17035 4 4 H 1 HC 1 8000 . . . 17035 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 7 $SPARKY . . 17035 4 stop_ save_