data_34189 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34189 _Entry.Title ; Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-19 _Entry.Accession_date 2017-10-19 _Entry.Last_release_date 2018-10-23 _Entry.Original_release_date 2018-10-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34189 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Chi N. C. . . 34189 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CID . 34189 'DNA BINDING PROTEIN' . 34189 IDP . 34189 NCBD . 34189 complex . 34189 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34189 spectral_peak_list 1 34189 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 34189 '15N chemical shifts' 83 34189 '1H chemical shifts' 556 34189 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-08-20 2017-10-19 update BMRB 'update entry citation' 34189 1 . . 2019-03-21 2017-10-19 original author 'original release' 34189 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6ES7 . 34189 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34189 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30397651 _Citation.Full_citation . _Citation.Title ; Structure and dynamics conspire in the evolution of affinity between intrinsically disordered proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 4 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first eaau4130 _Citation.Page_last eaau4130 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Per Jemth P. . . . 34189 1 2 Elin Karlsson E. . . . 34189 1 3 Beat Vogeli B. . . . 34189 1 4 Brenda Guzovsky B. . . . 34189 1 5 Eva Andersson E. . . . 34189 1 6 Greta Hultqvist G. . . . 34189 1 7 Jakob Dogan J. . . . 34189 1 8 Peter Guntert P. . . . 34189 1 9 Roland Riek R. . . . 34189 1 10 Celestine Chi C. N. . . 34189 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34189 _Assembly.ID 1 _Assembly.Name 'Nuclear receptor coactivator 3 (E.C.2.3.1.48), CREB-binding protein (E.C.2.3.1.48)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34189 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34189 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34189 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSEGQSDERALLDQLHTLLS NTDATGLEEIDRALGIPELV NQGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.48 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4708.050 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ACTR na 34189 1 AIB-1 na 34189 1 'Amplified in breast cancer 1 protein' na 34189 1 'CBP-interacting protein' na 34189 1 'Class E basic helix-loop-helix protein 42' na 34189 1 NCoA-3 na 34189 1 RAC-3 na 34189 1 'Receptor-associated coactivator 3' na 34189 1 SRC-3 na 34189 1 'Steroid receptor coactivator protein 3' na 34189 1 TRAM-1 na 34189 1 'Thyroid hormone receptor activator molecule 1' na 34189 1 bHLHe42 na 34189 1 pCIP na 34189 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 1038 GLY . 34189 1 2 1039 SER . 34189 1 3 1040 GLU . 34189 1 4 1041 GLY . 34189 1 5 1042 GLN . 34189 1 6 1043 SER . 34189 1 7 1044 ASP . 34189 1 8 1045 GLU . 34189 1 9 1046 ARG . 34189 1 10 1047 ALA . 34189 1 11 1048 LEU . 34189 1 12 1049 LEU . 34189 1 13 1050 ASP . 34189 1 14 1051 GLN . 34189 1 15 1052 LEU . 34189 1 16 1053 HIS . 34189 1 17 1054 THR . 34189 1 18 1055 LEU . 34189 1 19 1056 LEU . 34189 1 20 1057 SER . 34189 1 21 1058 ASN . 34189 1 22 1059 THR . 34189 1 23 1060 ASP . 34189 1 24 1061 ALA . 34189 1 25 1062 THR . 34189 1 26 1063 GLY . 34189 1 27 1064 LEU . 34189 1 28 1065 GLU . 34189 1 29 1066 GLU . 34189 1 30 1067 ILE . 34189 1 31 1068 ASP . 34189 1 32 1069 ARG . 34189 1 33 1070 ALA . 34189 1 34 1071 LEU . 34189 1 35 1072 GLY . 34189 1 36 1073 ILE . 34189 1 37 1074 PRO . 34189 1 38 1075 GLU . 34189 1 39 1076 LEU . 34189 1 40 1077 VAL . 34189 1 41 1078 ASN . 34189 1 42 1079 GLN . 34189 1 43 1080 GLY . 34189 1 44 1081 GLN . 34189 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34189 1 . SER 2 2 34189 1 . GLU 3 3 34189 1 . GLY 4 4 34189 1 . GLN 5 5 34189 1 . SER 6 6 34189 1 . ASP 7 7 34189 1 . GLU 8 8 34189 1 . ARG 9 9 34189 1 . ALA 10 10 34189 1 . LEU 11 11 34189 1 . LEU 12 12 34189 1 . ASP 13 13 34189 1 . GLN 14 14 34189 1 . LEU 15 15 34189 1 . HIS 16 16 34189 1 . THR 17 17 34189 1 . LEU 18 18 34189 1 . LEU 19 19 34189 1 . SER 20 20 34189 1 . ASN 21 21 34189 1 . THR 22 22 34189 1 . ASP 23 23 34189 1 . ALA 24 24 34189 1 . THR 25 25 34189 1 . GLY 26 26 34189 1 . LEU 27 27 34189 1 . GLU 28 28 34189 1 . GLU 29 29 34189 1 . ILE 30 30 34189 1 . ASP 31 31 34189 1 . ARG 32 32 34189 1 . ALA 33 33 34189 1 . LEU 34 34 34189 1 . GLY 35 35 34189 1 . ILE 36 36 34189 1 . PRO 37 37 34189 1 . GLU 38 38 34189 1 . LEU 39 39 34189 1 . VAL 40 40 34189 1 . ASN 41 41 34189 1 . GLN 42 42 34189 1 . GLY 43 43 34189 1 . GLN 44 44 34189 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34189 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSISPSALQDLLRTLKSPSS PQQQQQVLNILKSNPQLMAA FIKQRTAKYV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.48 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5530.402 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2060 GLY . 34189 2 2 2061 SER . 34189 2 3 2062 ILE . 34189 2 4 2063 SER . 34189 2 5 2064 PRO . 34189 2 6 2065 SER . 34189 2 7 2066 ALA . 34189 2 8 2067 LEU . 34189 2 9 2068 GLN . 34189 2 10 2069 ASP . 34189 2 11 2070 LEU . 34189 2 12 2071 LEU . 34189 2 13 2072 ARG . 34189 2 14 2073 THR . 34189 2 15 2074 LEU . 34189 2 16 2075 LYS . 34189 2 17 2076 SER . 34189 2 18 2077 PRO . 34189 2 19 2078 SER . 34189 2 20 2079 SER . 34189 2 21 2080 PRO . 34189 2 22 2081 GLN . 34189 2 23 2082 GLN . 34189 2 24 2083 GLN . 34189 2 25 2084 GLN . 34189 2 26 2085 GLN . 34189 2 27 2086 VAL . 34189 2 28 2087 LEU . 34189 2 29 2088 ASN . 34189 2 30 2089 ILE . 34189 2 31 2090 LEU . 34189 2 32 2091 LYS . 34189 2 33 2092 SER . 34189 2 34 2093 ASN . 34189 2 35 2094 PRO . 34189 2 36 2095 GLN . 34189 2 37 2096 LEU . 34189 2 38 2097 MET . 34189 2 39 2098 ALA . 34189 2 40 2099 ALA . 34189 2 41 2100 PHE . 34189 2 42 2101 ILE . 34189 2 43 2102 LYS . 34189 2 44 2103 GLN . 34189 2 45 2104 ARG . 34189 2 46 2105 THR . 34189 2 47 2106 ALA . 34189 2 48 2107 LYS . 34189 2 49 2108 TYR . 34189 2 50 2109 VAL . 34189 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34189 2 . SER 2 2 34189 2 . ILE 3 3 34189 2 . SER 4 4 34189 2 . PRO 5 5 34189 2 . SER 6 6 34189 2 . ALA 7 7 34189 2 . LEU 8 8 34189 2 . GLN 9 9 34189 2 . ASP 10 10 34189 2 . LEU 11 11 34189 2 . LEU 12 12 34189 2 . ARG 13 13 34189 2 . THR 14 14 34189 2 . LEU 15 15 34189 2 . LYS 16 16 34189 2 . SER 17 17 34189 2 . PRO 18 18 34189 2 . SER 19 19 34189 2 . SER 20 20 34189 2 . PRO 21 21 34189 2 . GLN 22 22 34189 2 . GLN 23 23 34189 2 . GLN 24 24 34189 2 . GLN 25 25 34189 2 . GLN 26 26 34189 2 . VAL 27 27 34189 2 . LEU 28 28 34189 2 . ASN 29 29 34189 2 . ILE 30 30 34189 2 . LEU 31 31 34189 2 . LYS 32 32 34189 2 . SER 33 33 34189 2 . ASN 34 34 34189 2 . PRO 35 35 34189 2 . GLN 36 36 34189 2 . LEU 37 37 34189 2 . MET 38 38 34189 2 . ALA 39 39 34189 2 . ALA 40 40 34189 2 . PHE 41 41 34189 2 . ILE 42 42 34189 2 . LYS 43 43 34189 2 . GLN 44 44 34189 2 . ARG 45 45 34189 2 . THR 46 46 34189 2 . ALA 47 47 34189 2 . LYS 48 48 34189 2 . TYR 49 49 34189 2 . VAL 50 50 34189 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34189 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NCOA3, AIB1, BHLHE42, RAC3, TRAM1' . 34189 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CREBBP, CBP' . 34189 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 34189 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34189 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34189 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34189 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 % 13C/15N CID, 100 % 13C/15N NCBD, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-15N; U-13C]' . . 1 $entity_1 . . 100 . . % . . . . 34189 1 2 entity_2 '[U-15N; U-13C]' . . 2 $entity_2 . . 100 . . % . . . . 34189 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34189 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 34189 1 pressure 1 . Pa 34189 1 temperature 298 . K 34189 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34189 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 34189 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34189 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34189 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34189 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34189 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34189 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34189 1 2 NMR_spectrometer_2 Bruker AvanceII . 700 . . . 34189 1 3 NMR_spectrometer_3 Bruker AvanceIII . 900 . . . 34189 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 34189 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34189 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34189 1 3 '3D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34189 1 4 '2D TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34189 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34189 1 6 2JHNHA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34189 1 7 '3D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34189 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34189 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 34189 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34189 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34189 1 2 '3D HNCACB' . . . 34189 1 3 '3D 1H-1H NOESY' . . . 34189 1 4 '2D TROSY' . . . 34189 1 5 '3D HNCO' . . . 34189 1 6 2JHNHA . . . 34189 1 7 '3D TOCSY' . . . 34189 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER H H 1 8.342 0.008 . . . . . . A 1039 SER H . 34189 1 2 . 1 1 2 2 SER HA H 1 4.642 0.014 . . . . . . A 1039 SER HA . 34189 1 3 . 1 1 2 2 SER HB2 H 1 4.259 0 . . . . . . A 1039 SER HB2 . 34189 1 4 . 1 1 2 2 SER HB3 H 1 4.259 0 . . . . . . A 1039 SER HB3 . 34189 1 5 . 1 1 2 2 SER CA C 13 57.393 0 . . . . . . A 1039 SER CA . 34189 1 6 . 1 1 2 2 SER CB C 13 63.954 0.065 . . . . . . A 1039 SER CB . 34189 1 7 . 1 1 2 2 SER N N 15 123.217 0.116 . . . . . . A 1039 SER N . 34189 1 8 . 1 1 3 3 GLU H H 1 8.821 0.007 . . . . . . A 1040 GLU H . 34189 1 9 . 1 1 3 3 GLU HA H 1 4.314 0.008 . . . . . . A 1040 GLU HA . 34189 1 10 . 1 1 3 3 GLU HB2 H 1 1.991 0 . . . . . . A 1040 GLU HB2 . 34189 1 11 . 1 1 3 3 GLU HB3 H 1 1.991 0 . . . . . . A 1040 GLU HB3 . 34189 1 12 . 1 1 3 3 GLU HG2 H 1 2.3 0 . . . . . . A 1040 GLU HG2 . 34189 1 13 . 1 1 3 3 GLU HG3 H 1 2.3 0 . . . . . . A 1040 GLU HG3 . 34189 1 14 . 1 1 3 3 GLU CA C 13 57.191 0 . . . . . . A 1040 GLU CA . 34189 1 15 . 1 1 3 3 GLU CB C 13 29.661 0.035 . . . . . . A 1040 GLU CB . 34189 1 16 . 1 1 3 3 GLU N N 15 123.101 0.015 . . . . . . A 1040 GLU N . 34189 1 17 . 1 1 4 4 GLY H H 1 8.499 0.009 . . . . . . A 1041 GLY H . 34189 1 18 . 1 1 4 4 GLY HA2 H 1 3.962 0.02 . . . . . . A 1041 GLY HA2 . 34189 1 19 . 1 1 4 4 GLY HA3 H 1 3.962 0.02 . . . . . . A 1041 GLY HA3 . 34189 1 20 . 1 1 4 4 GLY CA C 13 45.53 0.009 . . . . . . A 1041 GLY CA . 34189 1 21 . 1 1 4 4 GLY N N 15 109.987 0.016 . . . . . . A 1041 GLY N . 34189 1 22 . 1 1 5 5 GLN H H 1 8.232 0.008 . . . . . . A 1042 GLN H . 34189 1 23 . 1 1 5 5 GLN HA H 1 4.407 0.004 . . . . . . A 1042 GLN HA . 34189 1 24 . 1 1 5 5 GLN HB2 H 1 2.144 0.015 . . . . . . A 1042 GLN HB2 . 34189 1 25 . 1 1 5 5 GLN HB3 H 1 2.009 0.003 . . . . . . A 1042 GLN HB3 . 34189 1 26 . 1 1 5 5 GLN HG2 H 1 2.374 0 . . . . . . A 1042 GLN HG2 . 34189 1 27 . 1 1 5 5 GLN HE21 H 1 7.753 0 . . . . . . A 1042 GLN HE21 . 34189 1 28 . 1 1 5 5 GLN CA C 13 55.797 0 . . . . . . A 1042 GLN CA . 34189 1 29 . 1 1 5 5 GLN CB C 13 29.47 0.054 . . . . . . A 1042 GLN CB . 34189 1 30 . 1 1 5 5 GLN N N 15 119.887 0.014 . . . . . . A 1042 GLN N . 34189 1 31 . 1 1 6 6 SER H H 1 8.437 0.009 . . . . . . A 1043 SER H . 34189 1 32 . 1 1 6 6 SER HA H 1 4.437 0.022 . . . . . . A 1043 SER HA . 34189 1 33 . 1 1 6 6 SER HB2 H 1 3.899 0 . . . . . . A 1043 SER HB2 . 34189 1 34 . 1 1 6 6 SER HB3 H 1 3.899 0 . . . . . . A 1043 SER HB3 . 34189 1 35 . 1 1 6 6 SER CA C 13 58.77 0 . . . . . . A 1043 SER CA . 34189 1 36 . 1 1 6 6 SER CB C 13 63.969 0 . . . . . . A 1043 SER CB . 34189 1 37 . 1 1 6 6 SER N N 15 117.098 0.023 . . . . . . A 1043 SER N . 34189 1 38 . 1 1 7 7 ASP H H 1 8.247 0.007 . . . . . . A 1044 ASP H . 34189 1 39 . 1 1 7 7 ASP HA H 1 4.504 0.007 . . . . . . A 1044 ASP HA . 34189 1 40 . 1 1 7 7 ASP HB2 H 1 2.78 0.022 . . . . . . A 1044 ASP HB2 . 34189 1 41 . 1 1 7 7 ASP HB3 H 1 2.867 0.013 . . . . . . A 1044 ASP HB3 . 34189 1 42 . 1 1 7 7 ASP CA C 13 57.741 0 . . . . . . A 1044 ASP CA . 34189 1 43 . 1 1 7 7 ASP CB C 13 40.393 0.013 . . . . . . A 1044 ASP CB . 34189 1 44 . 1 1 7 7 ASP N N 15 121.428 0.026 . . . . . . A 1044 ASP N . 34189 1 45 . 1 1 8 8 GLU HA H 1 4.226 0 . . . . . . A 1045 GLU HA . 34189 1 46 . 1 1 8 8 GLU HB2 H 1 1.893 0 . . . . . . A 1045 GLU HB2 . 34189 1 47 . 1 1 8 8 GLU HB3 H 1 1.761 0 . . . . . . A 1045 GLU HB3 . 34189 1 48 . 1 1 8 8 GLU HG2 H 1 2.352 0.021 . . . . . . A 1045 GLU HG2 . 34189 1 49 . 1 1 8 8 GLU HG3 H 1 2.181 0 . . . . . . A 1045 GLU HG3 . 34189 1 50 . 1 1 9 9 ARG H H 1 8.099 0.006 . . . . . . A 1046 ARG H . 34189 1 51 . 1 1 9 9 ARG HA H 1 3.96 0.007 . . . . . . A 1046 ARG HA . 34189 1 52 . 1 1 9 9 ARG HB2 H 1 1.93 0.002 . . . . . . A 1046 ARG HB2 . 34189 1 53 . 1 1 9 9 ARG HG2 H 1 1.705 0.003 . . . . . . A 1046 ARG HG2 . 34189 1 54 . 1 1 9 9 ARG HD2 H 1 3.235 0.012 . . . . . . A 1046 ARG HD2 . 34189 1 55 . 1 1 9 9 ARG CA C 13 59.221 0 . . . . . . A 1046 ARG CA . 34189 1 56 . 1 1 9 9 ARG CB C 13 29.731 0.06 . . . . . . A 1046 ARG CB . 34189 1 57 . 1 1 9 9 ARG N N 15 118.817 0.017 . . . . . . A 1046 ARG N . 34189 1 58 . 1 1 10 10 ALA H H 1 7.994 0.01 . . . . . . A 1047 ALA H . 34189 1 59 . 1 1 10 10 ALA HA H 1 4.229 0.008 . . . . . . A 1047 ALA HA . 34189 1 60 . 1 1 10 10 ALA HB1 H 1 1.514 0.005 . . . . . . A 1047 ALA HB1 . 34189 1 61 . 1 1 10 10 ALA HB2 H 1 1.514 0.005 . . . . . . A 1047 ALA HB2 . 34189 1 62 . 1 1 10 10 ALA HB3 H 1 1.514 0.005 . . . . . . A 1047 ALA HB3 . 34189 1 63 . 1 1 10 10 ALA CA C 13 54.967 0.069 . . . . . . A 1047 ALA CA . 34189 1 64 . 1 1 10 10 ALA CB C 13 18.229 0.039 . . . . . . A 1047 ALA CB . 34189 1 65 . 1 1 10 10 ALA N N 15 121.805 0.03 . . . . . . A 1047 ALA N . 34189 1 66 . 1 1 11 11 LEU H H 1 8.013 0.009 . . . . . . A 1048 LEU H . 34189 1 67 . 1 1 11 11 LEU HA H 1 4.02 0 . . . . . . A 1048 LEU HA . 34189 1 68 . 1 1 11 11 LEU HB2 H 1 1.77 0 . . . . . . A 1048 LEU HB2 . 34189 1 69 . 1 1 11 11 LEU HB3 H 1 1.77 0 . . . . . . A 1048 LEU HB3 . 34189 1 70 . 1 1 11 11 LEU HG H 1 1.514 0 . . . . . . A 1048 LEU HG . 34189 1 71 . 1 1 11 11 LEU HD11 H 1 0.849 0.002 . . . . . . A 1048 LEU HD11 . 34189 1 72 . 1 1 11 11 LEU HD12 H 1 0.849 0.002 . . . . . . A 1048 LEU HD12 . 34189 1 73 . 1 1 11 11 LEU HD13 H 1 0.849 0.002 . . . . . . A 1048 LEU HD13 . 34189 1 74 . 1 1 11 11 LEU HD21 H 1 0.853 0.006 . . . . . . A 1048 LEU HD21 . 34189 1 75 . 1 1 11 11 LEU HD22 H 1 0.853 0.006 . . . . . . A 1048 LEU HD22 . 34189 1 76 . 1 1 11 11 LEU HD23 H 1 0.853 0.006 . . . . . . A 1048 LEU HD23 . 34189 1 77 . 1 1 11 11 LEU CA C 13 57.844 0 . . . . . . A 1048 LEU CA . 34189 1 78 . 1 1 11 11 LEU CB C 13 42.259 0 . . . . . . A 1048 LEU CB . 34189 1 79 . 1 1 11 11 LEU N N 15 119.186 0.049 . . . . . . A 1048 LEU N . 34189 1 80 . 1 1 12 12 LEU H H 1 8.468 0.011 . . . . . . A 1049 LEU H . 34189 1 81 . 1 1 12 12 LEU HA H 1 4.365 0 . . . . . . A 1049 LEU HA . 34189 1 82 . 1 1 12 12 LEU HB2 H 1 1.959 0 . . . . . . A 1049 LEU HB2 . 34189 1 83 . 1 1 12 12 LEU HG H 1 1.62 0 . . . . . . A 1049 LEU HG . 34189 1 84 . 1 1 12 12 LEU HD11 H 1 0.864 0.012 . . . . . . A 1049 LEU HD11 . 34189 1 85 . 1 1 12 12 LEU HD12 H 1 0.864 0.012 . . . . . . A 1049 LEU HD12 . 34189 1 86 . 1 1 12 12 LEU HD13 H 1 0.864 0.012 . . . . . . A 1049 LEU HD13 . 34189 1 87 . 1 1 12 12 LEU HD21 H 1 0.864 0.012 . . . . . . A 1049 LEU HD21 . 34189 1 88 . 1 1 12 12 LEU HD22 H 1 0.864 0.012 . . . . . . A 1049 LEU HD22 . 34189 1 89 . 1 1 12 12 LEU HD23 H 1 0.864 0.012 . . . . . . A 1049 LEU HD23 . 34189 1 90 . 1 1 12 12 LEU CA C 13 56.241 0 . . . . . . A 1049 LEU CA . 34189 1 91 . 1 1 12 12 LEU CB C 13 42.023 0 . . . . . . A 1049 LEU CB . 34189 1 92 . 1 1 12 12 LEU N N 15 121.849 0.051 . . . . . . A 1049 LEU N . 34189 1 93 . 1 1 13 13 ASP H H 1 8.449 0.009 . . . . . . A 1050 ASP H . 34189 1 94 . 1 1 13 13 ASP HA H 1 4.004 0.005 . . . . . . A 1050 ASP HA . 34189 1 95 . 1 1 13 13 ASP HB2 H 1 1.898 0.004 . . . . . . A 1050 ASP HB2 . 34189 1 96 . 1 1 13 13 ASP HB3 H 1 1.47 0.005 . . . . . . A 1050 ASP HB3 . 34189 1 97 . 1 1 13 13 ASP CB C 13 41.493 0.011 . . . . . . A 1050 ASP CB . 34189 1 98 . 1 1 13 13 ASP N N 15 120.543 0.016 . . . . . . A 1050 ASP N . 34189 1 99 . 1 1 14 14 GLN H H 1 8.594 0.007 . . . . . . A 1051 GLN H . 34189 1 100 . 1 1 14 14 GLN HA H 1 3.904 0.005 . . . . . . A 1051 GLN HA . 34189 1 101 . 1 1 14 14 GLN HB2 H 1 2.076 0 . . . . . . A 1051 GLN HB2 . 34189 1 102 . 1 1 14 14 GLN HB3 H 1 2.076 0 . . . . . . A 1051 GLN HB3 . 34189 1 103 . 1 1 14 14 GLN HG2 H 1 2.743 0.014 . . . . . . A 1051 GLN HG2 . 34189 1 104 . 1 1 14 14 GLN HG3 H 1 2.757 0 . . . . . . A 1051 GLN HG3 . 34189 1 105 . 1 1 14 14 GLN HE21 H 1 7.91 0 . . . . . . A 1051 GLN HE21 . 34189 1 106 . 1 1 14 14 GLN CA C 13 59.673 0 . . . . . . A 1051 GLN CA . 34189 1 107 . 1 1 14 14 GLN CB C 13 30.017 0 . . . . . . A 1051 GLN CB . 34189 1 108 . 1 1 14 14 GLN N N 15 121.908 0.039 . . . . . . A 1051 GLN N . 34189 1 109 . 1 1 15 15 LEU H H 1 8.393 0.008 . . . . . . A 1052 LEU H . 34189 1 110 . 1 1 15 15 LEU HA H 1 3.999 0.014 . . . . . . A 1052 LEU HA . 34189 1 111 . 1 1 15 15 LEU HB2 H 1 2.205 0.003 . . . . . . A 1052 LEU HB2 . 34189 1 112 . 1 1 15 15 LEU HG H 1 1.495 0.002 . . . . . . A 1052 LEU HG . 34189 1 113 . 1 1 15 15 LEU HD11 H 1 0.852 0 . . . . . . A 1052 LEU HD11 . 34189 1 114 . 1 1 15 15 LEU HD12 H 1 0.852 0 . . . . . . A 1052 LEU HD12 . 34189 1 115 . 1 1 15 15 LEU HD13 H 1 0.852 0 . . . . . . A 1052 LEU HD13 . 34189 1 116 . 1 1 15 15 LEU HD21 H 1 0.852 0 . . . . . . A 1052 LEU HD21 . 34189 1 117 . 1 1 15 15 LEU HD22 H 1 0.852 0 . . . . . . A 1052 LEU HD22 . 34189 1 118 . 1 1 15 15 LEU HD23 H 1 0.852 0 . . . . . . A 1052 LEU HD23 . 34189 1 119 . 1 1 15 15 LEU CA C 13 58.544 0 . . . . . . A 1052 LEU CA . 34189 1 120 . 1 1 15 15 LEU CB C 13 41.471 0.008 . . . . . . A 1052 LEU CB . 34189 1 121 . 1 1 15 15 LEU N N 15 121.33 0.051 . . . . . . A 1052 LEU N . 34189 1 122 . 1 1 16 16 HIS H H 1 8.461 0.007 . . . . . . A 1053 HIS H . 34189 1 123 . 1 1 16 16 HIS HA H 1 4.299 0.006 . . . . . . A 1053 HIS HA . 34189 1 124 . 1 1 16 16 HIS HB2 H 1 3.379 0.005 . . . . . . A 1053 HIS HB2 . 34189 1 125 . 1 1 16 16 HIS HB3 H 1 3.379 0.005 . . . . . . A 1053 HIS HB3 . 34189 1 126 . 1 1 16 16 HIS HD2 H 1 7.048 0 . . . . . . A 1053 HIS HD2 . 34189 1 127 . 1 1 16 16 HIS CA C 13 59.3 0.05 . . . . . . A 1053 HIS CA . 34189 1 128 . 1 1 16 16 HIS CB C 13 28.733 0.111 . . . . . . A 1053 HIS CB . 34189 1 129 . 1 1 16 16 HIS N N 15 118.156 0.049 . . . . . . A 1053 HIS N . 34189 1 130 . 1 1 17 17 THR H H 1 8.363 0.009 . . . . . . A 1054 THR H . 34189 1 131 . 1 1 17 17 THR HA H 1 3.774 0.011 . . . . . . A 1054 THR HA . 34189 1 132 . 1 1 17 17 THR HB H 1 4.239 0.003 . . . . . . A 1054 THR HB . 34189 1 133 . 1 1 17 17 THR HG21 H 1 1.234 0.007 . . . . . . A 1054 THR HG21 . 34189 1 134 . 1 1 17 17 THR HG22 H 1 1.234 0.007 . . . . . . A 1054 THR HG22 . 34189 1 135 . 1 1 17 17 THR HG23 H 1 1.234 0.007 . . . . . . A 1054 THR HG23 . 34189 1 136 . 1 1 17 17 THR CA C 13 66.857 0.092 . . . . . . A 1054 THR CA . 34189 1 137 . 1 1 17 17 THR CB C 13 68.569 0.055 . . . . . . A 1054 THR CB . 34189 1 138 . 1 1 17 17 THR CG2 C 13 21.84 0 . . . . . . A 1054 THR CG2 . 34189 1 139 . 1 1 17 17 THR N N 15 117.539 0.028 . . . . . . A 1054 THR N . 34189 1 140 . 1 1 18 18 LEU H H 1 7.975 0.011 . . . . . . A 1055 LEU H . 34189 1 141 . 1 1 18 18 LEU HA H 1 4.181 0.002 . . . . . . A 1055 LEU HA . 34189 1 142 . 1 1 18 18 LEU HB2 H 1 1.782 0.02 . . . . . . A 1055 LEU HB2 . 34189 1 143 . 1 1 18 18 LEU HB3 H 1 1.695 0.005 . . . . . . A 1055 LEU HB3 . 34189 1 144 . 1 1 18 18 LEU HD11 H 1 0.898 0.008 . . . . . . A 1055 LEU HD11 . 34189 1 145 . 1 1 18 18 LEU HD12 H 1 0.898 0.008 . . . . . . A 1055 LEU HD12 . 34189 1 146 . 1 1 18 18 LEU HD13 H 1 0.898 0.008 . . . . . . A 1055 LEU HD13 . 34189 1 147 . 1 1 18 18 LEU HD21 H 1 0.898 0.008 . . . . . . A 1055 LEU HD21 . 34189 1 148 . 1 1 18 18 LEU HD22 H 1 0.898 0.008 . . . . . . A 1055 LEU HD22 . 34189 1 149 . 1 1 18 18 LEU HD23 H 1 0.898 0.008 . . . . . . A 1055 LEU HD23 . 34189 1 150 . 1 1 18 18 LEU CA C 13 58.691 0 . . . . . . A 1055 LEU CA . 34189 1 151 . 1 1 18 18 LEU CB C 13 42.411 0.003 . . . . . . A 1055 LEU CB . 34189 1 152 . 1 1 18 18 LEU N N 15 122.723 0.031 . . . . . . A 1055 LEU N . 34189 1 153 . 1 1 19 19 LEU H H 1 8.35 0.004 . . . . . . A 1056 LEU H . 34189 1 154 . 1 1 19 19 LEU HA H 1 3.991 0.014 . . . . . . A 1056 LEU HA . 34189 1 155 . 1 1 19 19 LEU HB2 H 1 1.802 0.011 . . . . . . A 1056 LEU HB2 . 34189 1 156 . 1 1 19 19 LEU HB3 H 1 1.802 0.011 . . . . . . A 1056 LEU HB3 . 34189 1 157 . 1 1 19 19 LEU HG H 1 1.163 0.019 . . . . . . A 1056 LEU HG . 34189 1 158 . 1 1 19 19 LEU HD11 H 1 0.897 0.018 . . . . . . A 1056 LEU HD11 . 34189 1 159 . 1 1 19 19 LEU HD12 H 1 0.897 0.018 . . . . . . A 1056 LEU HD12 . 34189 1 160 . 1 1 19 19 LEU HD13 H 1 0.897 0.018 . . . . . . A 1056 LEU HD13 . 34189 1 161 . 1 1 19 19 LEU HD21 H 1 0.619 0.009 . . . . . . A 1056 LEU HD21 . 34189 1 162 . 1 1 19 19 LEU HD22 H 1 0.619 0.009 . . . . . . A 1056 LEU HD22 . 34189 1 163 . 1 1 19 19 LEU HD23 H 1 0.619 0.009 . . . . . . A 1056 LEU HD23 . 34189 1 164 . 1 1 19 19 LEU CA C 13 56.781 0.066 . . . . . . A 1056 LEU CA . 34189 1 165 . 1 1 19 19 LEU CB C 13 41.315 0.085 . . . . . . A 1056 LEU CB . 34189 1 166 . 1 1 19 19 LEU N N 15 115.87 0.02 . . . . . . A 1056 LEU N . 34189 1 167 . 1 1 20 20 SER H H 1 7.725 0.008 . . . . . . A 1057 SER H . 34189 1 168 . 1 1 20 20 SER HA H 1 4.274 0.011 . . . . . . A 1057 SER HA . 34189 1 169 . 1 1 20 20 SER HB2 H 1 3.772 0.02 . . . . . . A 1057 SER HB2 . 34189 1 170 . 1 1 20 20 SER HB3 H 1 3.871 0.009 . . . . . . A 1057 SER HB3 . 34189 1 171 . 1 1 20 20 SER CA C 13 60.06 0 . . . . . . A 1057 SER CA . 34189 1 172 . 1 1 20 20 SER CB C 13 63.434 0 . . . . . . A 1057 SER CB . 34189 1 173 . 1 1 20 20 SER N N 15 112.978 0.029 . . . . . . A 1057 SER N . 34189 1 174 . 1 1 21 21 ASN H H 1 7.34 0.011 . . . . . . A 1058 ASN H . 34189 1 175 . 1 1 21 21 ASN HA H 1 4.808 0.018 . . . . . . A 1058 ASN HA . 34189 1 176 . 1 1 21 21 ASN HB2 H 1 2.991 0.009 . . . . . . A 1058 ASN HB2 . 34189 1 177 . 1 1 21 21 ASN HB3 H 1 2.821 0.012 . . . . . . A 1058 ASN HB3 . 34189 1 178 . 1 1 21 21 ASN CA C 13 53.4 0 . . . . . . A 1058 ASN CA . 34189 1 179 . 1 1 21 21 ASN CB C 13 39.446 0.018 . . . . . . A 1058 ASN CB . 34189 1 180 . 1 1 21 21 ASN N N 15 119.413 0.017 . . . . . . A 1058 ASN N . 34189 1 181 . 1 1 22 22 THR H H 1 8.004 0.009 . . . . . . A 1059 THR H . 34189 1 182 . 1 1 22 22 THR HA H 1 4.258 0.01 . . . . . . A 1059 THR HA . 34189 1 183 . 1 1 22 22 THR HB H 1 4.786 0.009 . . . . . . A 1059 THR HB . 34189 1 184 . 1 1 22 22 THR HG21 H 1 1.274 0.013 . . . . . . A 1059 THR HG21 . 34189 1 185 . 1 1 22 22 THR HG22 H 1 1.274 0.013 . . . . . . A 1059 THR HG22 . 34189 1 186 . 1 1 22 22 THR HG23 H 1 1.274 0.013 . . . . . . A 1059 THR HG23 . 34189 1 187 . 1 1 22 22 THR CA C 13 63.003 0.004 . . . . . . A 1059 THR CA . 34189 1 188 . 1 1 22 22 THR CB C 13 69.445 0 . . . . . . A 1059 THR CB . 34189 1 189 . 1 1 22 22 THR CG2 C 13 21.46 0 . . . . . . A 1059 THR CG2 . 34189 1 190 . 1 1 22 22 THR N N 15 117.367 0.022 . . . . . . A 1059 THR N . 34189 1 191 . 1 1 23 23 ASP H H 1 8.332 0.005 . . . . . . A 1060 ASP H . 34189 1 192 . 1 1 23 23 ASP HA H 1 4.632 0.009 . . . . . . A 1060 ASP HA . 34189 1 193 . 1 1 23 23 ASP HB2 H 1 2.755 0.012 . . . . . . A 1060 ASP HB2 . 34189 1 194 . 1 1 23 23 ASP HB3 H 1 2.755 0.012 . . . . . . A 1060 ASP HB3 . 34189 1 195 . 1 1 23 23 ASP CA C 13 54.536 0.008 . . . . . . A 1060 ASP CA . 34189 1 196 . 1 1 23 23 ASP CB C 13 41.266 0.029 . . . . . . A 1060 ASP CB . 34189 1 197 . 1 1 23 23 ASP N N 15 122.754 0.064 . . . . . . A 1060 ASP N . 34189 1 198 . 1 1 24 24 ALA H H 1 8.105 0.009 . . . . . . A 1061 ALA H . 34189 1 199 . 1 1 24 24 ALA HA H 1 4.26 0.007 . . . . . . A 1061 ALA HA . 34189 1 200 . 1 1 24 24 ALA HB1 H 1 1.441 0.004 . . . . . . A 1061 ALA HB1 . 34189 1 201 . 1 1 24 24 ALA HB2 H 1 1.441 0.004 . . . . . . A 1061 ALA HB2 . 34189 1 202 . 1 1 24 24 ALA HB3 H 1 1.441 0.004 . . . . . . A 1061 ALA HB3 . 34189 1 203 . 1 1 24 24 ALA CA C 13 53.698 0.068 . . . . . . A 1061 ALA CA . 34189 1 204 . 1 1 24 24 ALA CB C 13 18.75 0.023 . . . . . . A 1061 ALA CB . 34189 1 205 . 1 1 24 24 ALA N N 15 124.832 0.046 . . . . . . A 1061 ALA N . 34189 1 206 . 1 1 25 25 THR H H 1 8.346 0.009 . . . . . . A 1062 THR H . 34189 1 207 . 1 1 25 25 THR HA H 1 4.243 0.008 . . . . . . A 1062 THR HA . 34189 1 208 . 1 1 25 25 THR HB H 1 4.78 0.005 . . . . . . A 1062 THR HB . 34189 1 209 . 1 1 25 25 THR HG21 H 1 1.29 0.003 . . . . . . A 1062 THR HG21 . 34189 1 210 . 1 1 25 25 THR HG22 H 1 1.29 0.003 . . . . . . A 1062 THR HG22 . 34189 1 211 . 1 1 25 25 THR HG23 H 1 1.29 0.003 . . . . . . A 1062 THR HG23 . 34189 1 212 . 1 1 25 25 THR CA C 13 64.174 0 . . . . . . A 1062 THR CA . 34189 1 213 . 1 1 25 25 THR CB C 13 69.477 0.013 . . . . . . A 1062 THR CB . 34189 1 214 . 1 1 25 25 THR CG2 C 13 21.84 0 . . . . . . A 1062 THR CG2 . 34189 1 215 . 1 1 25 25 THR N N 15 114.897 0.05 . . . . . . A 1062 THR N . 34189 1 216 . 1 1 26 26 GLY H H 1 8.596 0.006 . . . . . . A 1063 GLY H . 34189 1 217 . 1 1 26 26 GLY HA2 H 1 4.014 0.004 . . . . . . A 1063 GLY HA2 . 34189 1 218 . 1 1 26 26 GLY HA3 H 1 4.014 0.004 . . . . . . A 1063 GLY HA3 . 34189 1 219 . 1 1 26 26 GLY CA C 13 46.353 0.072 . . . . . . A 1063 GLY CA . 34189 1 220 . 1 1 26 26 GLY N N 15 110.358 0.032 . . . . . . A 1063 GLY N . 34189 1 221 . 1 1 27 27 LEU H H 1 7.75 0.009 . . . . . . A 1064 LEU H . 34189 1 222 . 1 1 27 27 LEU HA H 1 4.403 0.006 . . . . . . A 1064 LEU HA . 34189 1 223 . 1 1 27 27 LEU HB2 H 1 1.726 0.009 . . . . . . A 1064 LEU HB2 . 34189 1 224 . 1 1 27 27 LEU HB3 H 1 1.726 0.009 . . . . . . A 1064 LEU HB3 . 34189 1 225 . 1 1 27 27 LEU HD11 H 1 0.93 0 . . . . . . A 1064 LEU HD11 . 34189 1 226 . 1 1 27 27 LEU HD12 H 1 0.93 0 . . . . . . A 1064 LEU HD12 . 34189 1 227 . 1 1 27 27 LEU HD13 H 1 0.93 0 . . . . . . A 1064 LEU HD13 . 34189 1 228 . 1 1 27 27 LEU HD21 H 1 0.93 0 . . . . . . A 1064 LEU HD21 . 34189 1 229 . 1 1 27 27 LEU HD22 H 1 0.93 0 . . . . . . A 1064 LEU HD22 . 34189 1 230 . 1 1 27 27 LEU HD23 H 1 0.93 0 . . . . . . A 1064 LEU HD23 . 34189 1 231 . 1 1 27 27 LEU CA C 13 56.523 0 . . . . . . A 1064 LEU CA . 34189 1 232 . 1 1 27 27 LEU CB C 13 42.149 0 . . . . . . A 1064 LEU CB . 34189 1 233 . 1 1 27 27 LEU N N 15 119.713 0.03 . . . . . . A 1064 LEU N . 34189 1 234 . 1 1 28 28 GLU H H 1 7.738 0.009 . . . . . . A 1065 GLU H . 34189 1 235 . 1 1 28 28 GLU HA H 1 4.128 0.015 . . . . . . A 1065 GLU HA . 34189 1 236 . 1 1 28 28 GLU HB2 H 1 1.999 0 . . . . . . A 1065 GLU HB2 . 34189 1 237 . 1 1 28 28 GLU HB3 H 1 1.999 0 . . . . . . A 1065 GLU HB3 . 34189 1 238 . 1 1 28 28 GLU HG2 H 1 2.17 0 . . . . . . A 1065 GLU HG2 . 34189 1 239 . 1 1 28 28 GLU HG3 H 1 2.17 0 . . . . . . A 1065 GLU HG3 . 34189 1 240 . 1 1 28 28 GLU CA C 13 58.474 0 . . . . . . A 1065 GLU CA . 34189 1 241 . 1 1 28 28 GLU CB C 13 29.51 0 . . . . . . A 1065 GLU CB . 34189 1 242 . 1 1 28 28 GLU N N 15 115.49 0.044 . . . . . . A 1065 GLU N . 34189 1 243 . 1 1 29 29 GLU H H 1 8.268 0.008 . . . . . . A 1066 GLU H . 34189 1 244 . 1 1 29 29 GLU HA H 1 4.076 0.009 . . . . . . A 1066 GLU HA . 34189 1 245 . 1 1 29 29 GLU HB2 H 1 2.122 0.023 . . . . . . A 1066 GLU HB2 . 34189 1 246 . 1 1 29 29 GLU HB3 H 1 1.947 0 . . . . . . A 1066 GLU HB3 . 34189 1 247 . 1 1 29 29 GLU HG2 H 1 2.37 0.002 . . . . . . A 1066 GLU HG2 . 34189 1 248 . 1 1 29 29 GLU HG3 H 1 2.37 0.002 . . . . . . A 1066 GLU HG3 . 34189 1 249 . 1 1 29 29 GLU CA C 13 59.676 0 . . . . . . A 1066 GLU CA . 34189 1 250 . 1 1 29 29 GLU CB C 13 28.992 0 . . . . . . A 1066 GLU CB . 34189 1 251 . 1 1 29 29 GLU N N 15 117.985 0.024 . . . . . . A 1066 GLU N . 34189 1 252 . 1 1 30 30 ILE H H 1 7.57 0.006 . . . . . . A 1067 ILE H . 34189 1 253 . 1 1 30 30 ILE HA H 1 3.634 0.011 . . . . . . A 1067 ILE HA . 34189 1 254 . 1 1 30 30 ILE HB H 1 2.194 0.022 . . . . . . A 1067 ILE HB . 34189 1 255 . 1 1 30 30 ILE HG12 H 1 1.718 0.008 . . . . . . A 1067 ILE HG12 . 34189 1 256 . 1 1 30 30 ILE HG13 H 1 1.718 0.008 . . . . . . A 1067 ILE HG13 . 34189 1 257 . 1 1 30 30 ILE HG21 H 1 1.055 0.013 . . . . . . A 1067 ILE HG21 . 34189 1 258 . 1 1 30 30 ILE HG22 H 1 1.055 0.013 . . . . . . A 1067 ILE HG22 . 34189 1 259 . 1 1 30 30 ILE HG23 H 1 1.055 0.013 . . . . . . A 1067 ILE HG23 . 34189 1 260 . 1 1 30 30 ILE HD11 H 1 0.898 0.014 . . . . . . A 1067 ILE HD11 . 34189 1 261 . 1 1 30 30 ILE HD12 H 1 0.898 0.014 . . . . . . A 1067 ILE HD12 . 34189 1 262 . 1 1 30 30 ILE HD13 H 1 0.898 0.014 . . . . . . A 1067 ILE HD13 . 34189 1 263 . 1 1 30 30 ILE CA C 13 64.892 0.056 . . . . . . A 1067 ILE CA . 34189 1 264 . 1 1 30 30 ILE CB C 13 37.318 0 . . . . . . A 1067 ILE CB . 34189 1 265 . 1 1 30 30 ILE N N 15 122.339 0.016 . . . . . . A 1067 ILE N . 34189 1 266 . 1 1 31 31 ASP H H 1 8.723 0.006 . . . . . . A 1068 ASP H . 34189 1 267 . 1 1 31 31 ASP HA H 1 4.238 0.01 . . . . . . A 1068 ASP HA . 34189 1 268 . 1 1 31 31 ASP HB2 H 1 2.377 0.004 . . . . . . A 1068 ASP HB2 . 34189 1 269 . 1 1 31 31 ASP HB3 H 1 3.116 0.007 . . . . . . A 1068 ASP HB3 . 34189 1 270 . 1 1 31 31 ASP CA C 13 57.531 0 . . . . . . A 1068 ASP CA . 34189 1 271 . 1 1 31 31 ASP CB C 13 39.914 0.048 . . . . . . A 1068 ASP CB . 34189 1 272 . 1 1 31 31 ASP N N 15 120.279 0.012 . . . . . . A 1068 ASP N . 34189 1 273 . 1 1 32 32 ARG H H 1 8.015 0.007 . . . . . . A 1069 ARG H . 34189 1 274 . 1 1 32 32 ARG HA H 1 3.938 0.01 . . . . . . A 1069 ARG HA . 34189 1 275 . 1 1 32 32 ARG HB2 H 1 1.907 0.002 . . . . . . A 1069 ARG HB2 . 34189 1 276 . 1 1 32 32 ARG HB3 H 1 1.907 0.002 . . . . . . A 1069 ARG HB3 . 34189 1 277 . 1 1 32 32 ARG HG2 H 1 1.61 0 . . . . . . A 1069 ARG HG2 . 34189 1 278 . 1 1 32 32 ARG HG3 H 1 1.61 0 . . . . . . A 1069 ARG HG3 . 34189 1 279 . 1 1 32 32 ARG HD2 H 1 3.126 0 . . . . . . A 1069 ARG HD2 . 34189 1 280 . 1 1 32 32 ARG HD3 H 1 3.126 0 . . . . . . A 1069 ARG HD3 . 34189 1 281 . 1 1 32 32 ARG CA C 13 59.786 0.026 . . . . . . A 1069 ARG CA . 34189 1 282 . 1 1 32 32 ARG CB C 13 30.287 0.022 . . . . . . A 1069 ARG CB . 34189 1 283 . 1 1 32 32 ARG N N 15 117.814 0.04 . . . . . . A 1069 ARG N . 34189 1 284 . 1 1 33 33 ALA H H 1 7.947 0.015 . . . . . . A 1070 ALA H . 34189 1 285 . 1 1 33 33 ALA HA H 1 4.149 0.007 . . . . . . A 1070 ALA HA . 34189 1 286 . 1 1 33 33 ALA HB1 H 1 1.559 0.004 . . . . . . A 1070 ALA HB1 . 34189 1 287 . 1 1 33 33 ALA HB2 H 1 1.559 0.004 . . . . . . A 1070 ALA HB2 . 34189 1 288 . 1 1 33 33 ALA HB3 H 1 1.559 0.004 . . . . . . A 1070 ALA HB3 . 34189 1 289 . 1 1 33 33 ALA CA C 13 54.926 0.08 . . . . . . A 1070 ALA CA . 34189 1 290 . 1 1 33 33 ALA CB C 13 18.604 0.021 . . . . . . A 1070 ALA CB . 34189 1 291 . 1 1 33 33 ALA N N 15 124.031 0.028 . . . . . . A 1070 ALA N . 34189 1 292 . 1 1 34 34 LEU H H 1 7.849 0.007 . . . . . . A 1071 LEU H . 34189 1 293 . 1 1 34 34 LEU HA H 1 4.246 0.019 . . . . . . A 1071 LEU HA . 34189 1 294 . 1 1 34 34 LEU HB2 H 1 1.813 0.007 . . . . . . A 1071 LEU HB2 . 34189 1 295 . 1 1 34 34 LEU HB3 H 1 1.813 0.007 . . . . . . A 1071 LEU HB3 . 34189 1 296 . 1 1 34 34 LEU HG H 1 1.594 0.017 . . . . . . A 1071 LEU HG . 34189 1 297 . 1 1 34 34 LEU HD11 H 1 0.771 0.012 . . . . . . A 1071 LEU HD11 . 34189 1 298 . 1 1 34 34 LEU HD12 H 1 0.771 0.012 . . . . . . A 1071 LEU HD12 . 34189 1 299 . 1 1 34 34 LEU HD13 H 1 0.771 0.012 . . . . . . A 1071 LEU HD13 . 34189 1 300 . 1 1 34 34 LEU HD21 H 1 0.771 0.012 . . . . . . A 1071 LEU HD21 . 34189 1 301 . 1 1 34 34 LEU HD22 H 1 0.771 0.012 . . . . . . A 1071 LEU HD22 . 34189 1 302 . 1 1 34 34 LEU HD23 H 1 0.771 0.012 . . . . . . A 1071 LEU HD23 . 34189 1 303 . 1 1 34 34 LEU CA C 13 54.939 0.011 . . . . . . A 1071 LEU CA . 34189 1 304 . 1 1 34 34 LEU CB C 13 43.258 0 . . . . . . A 1071 LEU CB . 34189 1 305 . 1 1 34 34 LEU N N 15 115.606 0.025 . . . . . . A 1071 LEU N . 34189 1 306 . 1 1 35 35 GLY H H 1 7.799 0.007 . . . . . . A 1072 GLY H . 34189 1 307 . 1 1 35 35 GLY HA2 H 1 3.982 0.001 . . . . . . A 1072 GLY HA2 . 34189 1 308 . 1 1 35 35 GLY HA3 H 1 3.982 0.001 . . . . . . A 1072 GLY HA3 . 34189 1 309 . 1 1 35 35 GLY CA C 13 45.761 0.002 . . . . . . A 1072 GLY CA . 34189 1 310 . 1 1 35 35 GLY N N 15 107.409 0.036 . . . . . . A 1072 GLY N . 34189 1 311 . 1 1 36 36 ILE H H 1 8.026 0.009 . . . . . . A 1073 ILE H . 34189 1 312 . 1 1 36 36 ILE HA H 1 3.805 0.002 . . . . . . A 1073 ILE HA . 34189 1 313 . 1 1 36 36 ILE HB H 1 1.726 0 . . . . . . A 1073 ILE HB . 34189 1 314 . 1 1 36 36 ILE HG12 H 1 1.202 0.019 . . . . . . A 1073 ILE HG12 . 34189 1 315 . 1 1 36 36 ILE HG13 H 1 1.202 0.019 . . . . . . A 1073 ILE HG13 . 34189 1 316 . 1 1 36 36 ILE HG21 H 1 0.741 0 . . . . . . A 1073 ILE HG21 . 34189 1 317 . 1 1 36 36 ILE HG22 H 1 0.741 0 . . . . . . A 1073 ILE HG22 . 34189 1 318 . 1 1 36 36 ILE HG23 H 1 0.741 0 . . . . . . A 1073 ILE HG23 . 34189 1 319 . 1 1 36 36 ILE HD11 H 1 1.039 0.002 . . . . . . A 1073 ILE HD11 . 34189 1 320 . 1 1 36 36 ILE HD12 H 1 1.039 0.002 . . . . . . A 1073 ILE HD12 . 34189 1 321 . 1 1 36 36 ILE HD13 H 1 1.039 0.002 . . . . . . A 1073 ILE HD13 . 34189 1 322 . 1 1 36 36 ILE CA C 13 64.733 0 . . . . . . A 1073 ILE CA . 34189 1 323 . 1 1 36 36 ILE N N 15 119.045 0.084 . . . . . . A 1073 ILE N . 34189 1 324 . 1 1 37 37 PRO HA H 1 4.501 0 . . . . . . A 1074 PRO HA . 34189 1 325 . 1 1 37 37 PRO HD2 H 1 3.246 0 . . . . . . A 1074 PRO HD2 . 34189 1 326 . 1 1 37 37 PRO HD3 H 1 3.516 0.007 . . . . . . A 1074 PRO HD3 . 34189 1 327 . 1 1 38 38 GLU H H 1 7.959 0.007 . . . . . . A 1075 GLU H . 34189 1 328 . 1 1 38 38 GLU HA H 1 4.087 0.022 . . . . . . A 1075 GLU HA . 34189 1 329 . 1 1 38 38 GLU HB2 H 1 2.341 0 . . . . . . A 1075 GLU HB2 . 34189 1 330 . 1 1 38 38 GLU HB3 H 1 2.173 0 . . . . . . A 1075 GLU HB3 . 34189 1 331 . 1 1 38 38 GLU HG2 H 1 2.671 0 . . . . . . A 1075 GLU HG2 . 34189 1 332 . 1 1 38 38 GLU HG3 H 1 2.848 0 . . . . . . A 1075 GLU HG3 . 34189 1 333 . 1 1 38 38 GLU CA C 13 59.28 0 . . . . . . A 1075 GLU CA . 34189 1 334 . 1 1 38 38 GLU CB C 13 28.643 0 . . . . . . A 1075 GLU CB . 34189 1 335 . 1 1 38 38 GLU N N 15 120.492 0.073 . . . . . . A 1075 GLU N . 34189 1 336 . 1 1 39 39 LEU H H 1 7.946 0.008 . . . . . . A 1076 LEU H . 34189 1 337 . 1 1 39 39 LEU HA H 1 4.173 0.006 . . . . . . A 1076 LEU HA . 34189 1 338 . 1 1 39 39 LEU HB2 H 1 1.751 0.01 . . . . . . A 1076 LEU HB2 . 34189 1 339 . 1 1 39 39 LEU HB3 H 1 1.751 0.01 . . . . . . A 1076 LEU HB3 . 34189 1 340 . 1 1 39 39 LEU HG H 1 1.585 0.012 . . . . . . A 1076 LEU HG . 34189 1 341 . 1 1 39 39 LEU HD11 H 1 0.847 0.011 . . . . . . A 1076 LEU HD11 . 34189 1 342 . 1 1 39 39 LEU HD12 H 1 0.847 0.011 . . . . . . A 1076 LEU HD12 . 34189 1 343 . 1 1 39 39 LEU HD13 H 1 0.847 0.011 . . . . . . A 1076 LEU HD13 . 34189 1 344 . 1 1 39 39 LEU HD21 H 1 0.847 0.011 . . . . . . A 1076 LEU HD21 . 34189 1 345 . 1 1 39 39 LEU HD22 H 1 0.847 0.011 . . . . . . A 1076 LEU HD22 . 34189 1 346 . 1 1 39 39 LEU HD23 H 1 0.847 0.011 . . . . . . A 1076 LEU HD23 . 34189 1 347 . 1 1 39 39 LEU CA C 13 56.461 0 . . . . . . A 1076 LEU CA . 34189 1 348 . 1 1 39 39 LEU CB C 13 42.42 0.076 . . . . . . A 1076 LEU CB . 34189 1 349 . 1 1 39 39 LEU N N 15 121.07 0.034 . . . . . . A 1076 LEU N . 34189 1 350 . 1 1 40 40 VAL H H 1 7.634 0.009 . . . . . . A 1077 VAL H . 34189 1 351 . 1 1 40 40 VAL HA H 1 3.989 0.005 . . . . . . A 1077 VAL HA . 34189 1 352 . 1 1 40 40 VAL HB H 1 2.097 0.008 . . . . . . A 1077 VAL HB . 34189 1 353 . 1 1 40 40 VAL HG11 H 1 0.907 0.006 . . . . . . A 1077 VAL HG11 . 34189 1 354 . 1 1 40 40 VAL HG12 H 1 0.907 0.006 . . . . . . A 1077 VAL HG12 . 34189 1 355 . 1 1 40 40 VAL HG13 H 1 0.907 0.006 . . . . . . A 1077 VAL HG13 . 34189 1 356 . 1 1 40 40 VAL HG21 H 1 0.907 0.006 . . . . . . A 1077 VAL HG21 . 34189 1 357 . 1 1 40 40 VAL HG22 H 1 0.907 0.006 . . . . . . A 1077 VAL HG22 . 34189 1 358 . 1 1 40 40 VAL HG23 H 1 0.907 0.006 . . . . . . A 1077 VAL HG23 . 34189 1 359 . 1 1 40 40 VAL CA C 13 63.165 0.077 . . . . . . A 1077 VAL CA . 34189 1 360 . 1 1 40 40 VAL CB C 13 32.25 0.027 . . . . . . A 1077 VAL CB . 34189 1 361 . 1 1 40 40 VAL N N 15 116.038 0.035 . . . . . . A 1077 VAL N . 34189 1 362 . 1 1 41 41 ASN H H 1 8.077 0.012 . . . . . . A 1078 ASN H . 34189 1 363 . 1 1 41 41 ASN HA H 1 4.712 0.014 . . . . . . A 1078 ASN HA . 34189 1 364 . 1 1 41 41 ASN HB2 H 1 2.774 0.01 . . . . . . A 1078 ASN HB2 . 34189 1 365 . 1 1 41 41 ASN HB3 H 1 2.872 0.002 . . . . . . A 1078 ASN HB3 . 34189 1 366 . 1 1 41 41 ASN CA C 13 53.705 0.056 . . . . . . A 1078 ASN CA . 34189 1 367 . 1 1 41 41 ASN CB C 13 38.938 0.027 . . . . . . A 1078 ASN CB . 34189 1 368 . 1 1 41 41 ASN N N 15 119.834 0.021 . . . . . . A 1078 ASN N . 34189 1 369 . 1 1 42 42 GLN H H 1 8.175 0.008 . . . . . . A 1079 GLN H . 34189 1 370 . 1 1 42 42 GLN HA H 1 4.32 0.001 . . . . . . A 1079 GLN HA . 34189 1 371 . 1 1 42 42 GLN HB2 H 1 2.033 0 . . . . . . A 1079 GLN HB2 . 34189 1 372 . 1 1 42 42 GLN HG2 H 1 2.4 0.001 . . . . . . A 1079 GLN HG2 . 34189 1 373 . 1 1 42 42 GLN CA C 13 56.489 0.071 . . . . . . A 1079 GLN CA . 34189 1 374 . 1 1 42 42 GLN CB C 13 29.14 0.06 . . . . . . A 1079 GLN CB . 34189 1 375 . 1 1 42 42 GLN N N 15 119.811 0.007 . . . . . . A 1079 GLN N . 34189 1 376 . 1 1 43 43 GLY H H 1 8.363 0.008 . . . . . . A 1080 GLY H . 34189 1 377 . 1 1 43 43 GLY HA2 H 1 3.954 0.003 . . . . . . A 1080 GLY HA2 . 34189 1 378 . 1 1 43 43 GLY HA3 H 1 3.954 0.003 . . . . . . A 1080 GLY HA3 . 34189 1 379 . 1 1 43 43 GLY CA C 13 45.598 0.004 . . . . . . A 1080 GLY CA . 34189 1 380 . 1 1 43 43 GLY N N 15 109.896 0.012 . . . . . . A 1080 GLY N . 34189 1 381 . 1 1 44 44 GLN H H 1 7.857 0.008 . . . . . . A 1081 GLN H . 34189 1 382 . 1 1 44 44 GLN HA H 1 4.174 0.001 . . . . . . A 1081 GLN HA . 34189 1 383 . 1 1 44 44 GLN HB2 H 1 1.927 0 . . . . . . A 1081 GLN HB2 . 34189 1 384 . 1 1 44 44 GLN HB3 H 1 1.927 0 . . . . . . A 1081 GLN HB3 . 34189 1 385 . 1 1 44 44 GLN HG2 H 1 2.271 0 . . . . . . A 1081 GLN HG2 . 34189 1 386 . 1 1 44 44 GLN HG3 H 1 2.271 0 . . . . . . A 1081 GLN HG3 . 34189 1 387 . 1 1 44 44 GLN CA C 13 57.308 0 . . . . . . A 1081 GLN CA . 34189 1 388 . 1 1 44 44 GLN CB C 13 30.328 0 . . . . . . A 1081 GLN CB . 34189 1 389 . 1 1 44 44 GLN N N 15 124.69 0.009 . . . . . . A 1081 GLN N . 34189 1 390 . 2 2 2 2 SER CA C 13 58.61 0 . . . . . . B 2061 SER CA . 34189 1 391 . 2 2 2 2 SER CB C 13 64.295 0 . . . . . . B 2061 SER CB . 34189 1 392 . 2 2 3 3 ILE H H 1 8.485 0.004 . . . . . . B 2062 ILE H . 34189 1 393 . 2 2 3 3 ILE HA H 1 4.064 0.005 . . . . . . B 2062 ILE HA . 34189 1 394 . 2 2 3 3 ILE HB H 1 1.705 0.021 . . . . . . B 2062 ILE HB . 34189 1 395 . 2 2 3 3 ILE HG21 H 1 0.866 0.01 . . . . . . B 2062 ILE HG21 . 34189 1 396 . 2 2 3 3 ILE HG22 H 1 0.866 0.01 . . . . . . B 2062 ILE HG22 . 34189 1 397 . 2 2 3 3 ILE HG23 H 1 0.866 0.01 . . . . . . B 2062 ILE HG23 . 34189 1 398 . 2 2 3 3 ILE HD11 H 1 0.83 0.023 . . . . . . B 2062 ILE HD11 . 34189 1 399 . 2 2 3 3 ILE HD12 H 1 0.83 0.023 . . . . . . B 2062 ILE HD12 . 34189 1 400 . 2 2 3 3 ILE HD13 H 1 0.83 0.023 . . . . . . B 2062 ILE HD13 . 34189 1 401 . 2 2 3 3 ILE CA C 13 61.028 0.007 . . . . . . B 2062 ILE CA . 34189 1 402 . 2 2 3 3 ILE CB C 13 39.352 0.056 . . . . . . B 2062 ILE CB . 34189 1 403 . 2 2 3 3 ILE CD1 C 13 13.769 0.013 . . . . . . B 2062 ILE CD1 . 34189 1 404 . 2 2 3 3 ILE N N 15 123.165 0.036 . . . . . . B 2062 ILE N . 34189 1 405 . 2 2 4 4 SER H H 1 8.578 0.006 . . . . . . B 2063 SER H . 34189 1 406 . 2 2 4 4 SER HA H 1 4.762 0.005 . . . . . . B 2063 SER HA . 34189 1 407 . 2 2 4 4 SER HB2 H 1 4.096 0.013 . . . . . . B 2063 SER HB2 . 34189 1 408 . 2 2 4 4 SER HB3 H 1 3.894 0.008 . . . . . . B 2063 SER HB3 . 34189 1 409 . 2 2 4 4 SER CA C 13 55.711 0 . . . . . . B 2063 SER CA . 34189 1 410 . 2 2 4 4 SER CB C 13 63.463 0.045 . . . . . . B 2063 SER CB . 34189 1 411 . 2 2 4 4 SER N N 15 122.846 0.043 . . . . . . B 2063 SER N . 34189 1 412 . 2 2 5 5 PRO HA H 1 4.265 0.002 . . . . . . B 2064 PRO HA . 34189 1 413 . 2 2 5 5 PRO HB2 H 1 2.021 0 . . . . . . B 2064 PRO HB2 . 34189 1 414 . 2 2 5 5 PRO HB3 H 1 2.021 0 . . . . . . B 2064 PRO HB3 . 34189 1 415 . 2 2 5 5 PRO HG2 H 1 2.301 0 . . . . . . B 2064 PRO HG2 . 34189 1 416 . 2 2 5 5 PRO HG3 H 1 2.301 0 . . . . . . B 2064 PRO HG3 . 34189 1 417 . 2 2 5 5 PRO CA C 13 64.859 0.026 . . . . . . B 2064 PRO CA . 34189 1 418 . 2 2 5 5 PRO CB C 13 31.861 0 . . . . . . B 2064 PRO CB . 34189 1 419 . 2 2 6 6 SER H H 1 8.007 0.008 . . . . . . B 2065 SER H . 34189 1 420 . 2 2 6 6 SER HA H 1 4.248 0.007 . . . . . . B 2065 SER HA . 34189 1 421 . 2 2 6 6 SER HB2 H 1 3.919 0.011 . . . . . . B 2065 SER HB2 . 34189 1 422 . 2 2 6 6 SER HB3 H 1 3.874 0.014 . . . . . . B 2065 SER HB3 . 34189 1 423 . 2 2 6 6 SER CA C 13 60.645 0.095 . . . . . . B 2065 SER CA . 34189 1 424 . 2 2 6 6 SER CB C 13 62.665 0.044 . . . . . . B 2065 SER CB . 34189 1 425 . 2 2 6 6 SER N N 15 113.057 0.052 . . . . . . B 2065 SER N . 34189 1 426 . 2 2 7 7 ALA H H 1 7.713 0.009 . . . . . . B 2066 ALA H . 34189 1 427 . 2 2 7 7 ALA HA H 1 4.252 0.009 . . . . . . B 2066 ALA HA . 34189 1 428 . 2 2 7 7 ALA HB1 H 1 1.416 0.008 . . . . . . B 2066 ALA HB1 . 34189 1 429 . 2 2 7 7 ALA HB2 H 1 1.416 0.008 . . . . . . B 2066 ALA HB2 . 34189 1 430 . 2 2 7 7 ALA HB3 H 1 1.416 0.008 . . . . . . B 2066 ALA HB3 . 34189 1 431 . 2 2 7 7 ALA CA C 13 54.987 0.144 . . . . . . B 2066 ALA CA . 34189 1 432 . 2 2 7 7 ALA CB C 13 18.654 0.009 . . . . . . B 2066 ALA CB . 34189 1 433 . 2 2 7 7 ALA N N 15 125.771 0.053 . . . . . . B 2066 ALA N . 34189 1 434 . 2 2 8 8 LEU H H 1 7.803 0.004 . . . . . . B 2067 LEU H . 34189 1 435 . 2 2 8 8 LEU HA H 1 3.932 0.02 . . . . . . B 2067 LEU HA . 34189 1 436 . 2 2 8 8 LEU HB2 H 1 1.699 0.005 . . . . . . B 2067 LEU HB2 . 34189 1 437 . 2 2 8 8 LEU HB3 H 1 1.699 0.005 . . . . . . B 2067 LEU HB3 . 34189 1 438 . 2 2 8 8 LEU HG H 1 1.423 0.018 . . . . . . B 2067 LEU HG . 34189 1 439 . 2 2 8 8 LEU HD11 H 1 0.887 0.017 . . . . . . B 2067 LEU HD11 . 34189 1 440 . 2 2 8 8 LEU HD12 H 1 0.887 0.017 . . . . . . B 2067 LEU HD12 . 34189 1 441 . 2 2 8 8 LEU HD13 H 1 0.887 0.017 . . . . . . B 2067 LEU HD13 . 34189 1 442 . 2 2 8 8 LEU HD21 H 1 0.887 0.017 . . . . . . B 2067 LEU HD21 . 34189 1 443 . 2 2 8 8 LEU HD22 H 1 0.887 0.017 . . . . . . B 2067 LEU HD22 . 34189 1 444 . 2 2 8 8 LEU HD23 H 1 0.887 0.017 . . . . . . B 2067 LEU HD23 . 34189 1 445 . 2 2 8 8 LEU CA C 13 58.367 0.152 . . . . . . B 2067 LEU CA . 34189 1 446 . 2 2 8 8 LEU CB C 13 42.261 0.045 . . . . . . B 2067 LEU CB . 34189 1 447 . 2 2 8 8 LEU N N 15 117.859 0.06 . . . . . . B 2067 LEU N . 34189 1 448 . 2 2 9 9 GLN H H 1 8.34 0.007 . . . . . . B 2068 GLN H . 34189 1 449 . 2 2 9 9 GLN HA H 1 3.985 0.012 . . . . . . B 2068 GLN HA . 34189 1 450 . 2 2 9 9 GLN HB2 H 1 2.188 0 . . . . . . B 2068 GLN HB2 . 34189 1 451 . 2 2 9 9 GLN HB3 H 1 2.188 0 . . . . . . B 2068 GLN HB3 . 34189 1 452 . 2 2 9 9 GLN HG2 H 1 2.455 0 . . . . . . B 2068 GLN HG2 . 34189 1 453 . 2 2 9 9 GLN HG3 H 1 2.455 0 . . . . . . B 2068 GLN HG3 . 34189 1 454 . 2 2 9 9 GLN CA C 13 59.521 0 . . . . . . B 2068 GLN CA . 34189 1 455 . 2 2 9 9 GLN CB C 13 28.12 0 . . . . . . B 2068 GLN CB . 34189 1 456 . 2 2 9 9 GLN N N 15 117.822 0.144 . . . . . . B 2068 GLN N . 34189 1 457 . 2 2 10 10 ASP H H 1 8.319 0.003 . . . . . . B 2069 ASP H . 34189 1 458 . 2 2 10 10 ASP HA H 1 4.444 0.005 . . . . . . B 2069 ASP HA . 34189 1 459 . 2 2 10 10 ASP HB2 H 1 2.873 0.006 . . . . . . B 2069 ASP HB2 . 34189 1 460 . 2 2 10 10 ASP HB3 H 1 2.616 0.005 . . . . . . B 2069 ASP HB3 . 34189 1 461 . 2 2 10 10 ASP CA C 13 57.28 0.07 . . . . . . B 2069 ASP CA . 34189 1 462 . 2 2 10 10 ASP CB C 13 40.108 0.026 . . . . . . B 2069 ASP CB . 34189 1 463 . 2 2 10 10 ASP N N 15 120.686 0.04 . . . . . . B 2069 ASP N . 34189 1 464 . 2 2 11 11 LEU H H 1 8.729 0.005 . . . . . . B 2070 LEU H . 34189 1 465 . 2 2 11 11 LEU HA H 1 3.982 0.007 . . . . . . B 2070 LEU HA . 34189 1 466 . 2 2 11 11 LEU HB2 H 1 1.667 0 . . . . . . B 2070 LEU HB2 . 34189 1 467 . 2 2 11 11 LEU HB3 H 1 1.667 0 . . . . . . B 2070 LEU HB3 . 34189 1 468 . 2 2 11 11 LEU HD11 H 1 0.897 0 . . . . . . B 2070 LEU HD11 . 34189 1 469 . 2 2 11 11 LEU HD12 H 1 0.897 0 . . . . . . B 2070 LEU HD12 . 34189 1 470 . 2 2 11 11 LEU HD13 H 1 0.897 0 . . . . . . B 2070 LEU HD13 . 34189 1 471 . 2 2 11 11 LEU HD21 H 1 0.749 0 . . . . . . B 2070 LEU HD21 . 34189 1 472 . 2 2 11 11 LEU HD22 H 1 0.749 0 . . . . . . B 2070 LEU HD22 . 34189 1 473 . 2 2 11 11 LEU HD23 H 1 0.749 0 . . . . . . B 2070 LEU HD23 . 34189 1 474 . 2 2 11 11 LEU CA C 13 58.603 0 . . . . . . B 2070 LEU CA . 34189 1 475 . 2 2 11 11 LEU CB C 13 41.27 0 . . . . . . B 2070 LEU CB . 34189 1 476 . 2 2 11 11 LEU N N 15 123.727 0.03 . . . . . . B 2070 LEU N . 34189 1 477 . 2 2 12 12 LEU H H 1 8.493 0.004 . . . . . . B 2071 LEU H . 34189 1 478 . 2 2 12 12 LEU HA H 1 3.843 0.021 . . . . . . B 2071 LEU HA . 34189 1 479 . 2 2 12 12 LEU HB2 H 1 1.908 0 . . . . . . B 2071 LEU HB2 . 34189 1 480 . 2 2 12 12 LEU HB3 H 1 1.821 0 . . . . . . B 2071 LEU HB3 . 34189 1 481 . 2 2 12 12 LEU HG H 1 1.667 0 . . . . . . B 2071 LEU HG . 34189 1 482 . 2 2 12 12 LEU HD11 H 1 0.89 0 . . . . . . B 2071 LEU HD11 . 34189 1 483 . 2 2 12 12 LEU HD12 H 1 0.89 0 . . . . . . B 2071 LEU HD12 . 34189 1 484 . 2 2 12 12 LEU HD13 H 1 0.89 0 . . . . . . B 2071 LEU HD13 . 34189 1 485 . 2 2 12 12 LEU HD21 H 1 0.89 0 . . . . . . B 2071 LEU HD21 . 34189 1 486 . 2 2 12 12 LEU HD22 H 1 0.89 0 . . . . . . B 2071 LEU HD22 . 34189 1 487 . 2 2 12 12 LEU HD23 H 1 0.89 0 . . . . . . B 2071 LEU HD23 . 34189 1 488 . 2 2 12 12 LEU CA C 13 58.754 0 . . . . . . B 2071 LEU CA . 34189 1 489 . 2 2 12 12 LEU CB C 13 41.642 0 . . . . . . B 2071 LEU CB . 34189 1 490 . 2 2 12 12 LEU N N 15 119.249 0.025 . . . . . . B 2071 LEU N . 34189 1 491 . 2 2 13 13 ARG H H 1 8.052 0.007 . . . . . . B 2072 ARG H . 34189 1 492 . 2 2 13 13 ARG HA H 1 3.935 0.004 . . . . . . B 2072 ARG HA . 34189 1 493 . 2 2 13 13 ARG HB2 H 1 1.949 0 . . . . . . B 2072 ARG HB2 . 34189 1 494 . 2 2 13 13 ARG HB3 H 1 1.949 0 . . . . . . B 2072 ARG HB3 . 34189 1 495 . 2 2 13 13 ARG CA C 13 59.477 0.052 . . . . . . B 2072 ARG CA . 34189 1 496 . 2 2 13 13 ARG CB C 13 30.114 0.007 . . . . . . B 2072 ARG CB . 34189 1 497 . 2 2 13 13 ARG N N 15 116.76 0.048 . . . . . . B 2072 ARG N . 34189 1 498 . 2 2 14 14 THR H H 1 8.128 0.004 . . . . . . B 2073 THR H . 34189 1 499 . 2 2 14 14 THR HA H 1 3.947 0.008 . . . . . . B 2073 THR HA . 34189 1 500 . 2 2 14 14 THR HB H 1 4.148 0.003 . . . . . . B 2073 THR HB . 34189 1 501 . 2 2 14 14 THR HG1 H 1 5.053 0 . . . . . . B 2073 THR HG1 . 34189 1 502 . 2 2 14 14 THR HG21 H 1 1.269 0.006 . . . . . . B 2073 THR HG21 . 34189 1 503 . 2 2 14 14 THR HG22 H 1 1.269 0.006 . . . . . . B 2073 THR HG22 . 34189 1 504 . 2 2 14 14 THR HG23 H 1 1.269 0.006 . . . . . . B 2073 THR HG23 . 34189 1 505 . 2 2 14 14 THR CA C 13 66.979 0.062 . . . . . . B 2073 THR CA . 34189 1 506 . 2 2 14 14 THR CB C 13 68.516 0.085 . . . . . . B 2073 THR CB . 34189 1 507 . 2 2 14 14 THR N N 15 116.17 0.024 . . . . . . B 2073 THR N . 34189 1 508 . 2 2 15 15 LEU H H 1 8.7 0.005 . . . . . . B 2074 LEU H . 34189 1 509 . 2 2 15 15 LEU HA H 1 3.947 0.002 . . . . . . B 2074 LEU HA . 34189 1 510 . 2 2 15 15 LEU HB2 H 1 1.993 0 . . . . . . B 2074 LEU HB2 . 34189 1 511 . 2 2 15 15 LEU HB3 H 1 1.858 0 . . . . . . B 2074 LEU HB3 . 34189 1 512 . 2 2 15 15 LEU HG H 1 1.479 0 . . . . . . B 2074 LEU HG . 34189 1 513 . 2 2 15 15 LEU HD11 H 1 0.913 0 . . . . . . B 2074 LEU HD11 . 34189 1 514 . 2 2 15 15 LEU HD12 H 1 0.913 0 . . . . . . B 2074 LEU HD12 . 34189 1 515 . 2 2 15 15 LEU HD13 H 1 0.913 0 . . . . . . B 2074 LEU HD13 . 34189 1 516 . 2 2 15 15 LEU HD21 H 1 0.913 0 . . . . . . B 2074 LEU HD21 . 34189 1 517 . 2 2 15 15 LEU HD22 H 1 0.913 0 . . . . . . B 2074 LEU HD22 . 34189 1 518 . 2 2 15 15 LEU HD23 H 1 0.913 0 . . . . . . B 2074 LEU HD23 . 34189 1 519 . 2 2 15 15 LEU CA C 13 57.499 0 . . . . . . B 2074 LEU CA . 34189 1 520 . 2 2 15 15 LEU CB C 13 42.7 0 . . . . . . B 2074 LEU CB . 34189 1 521 . 2 2 15 15 LEU N N 15 122.5 0.016 . . . . . . B 2074 LEU N . 34189 1 522 . 2 2 16 16 LYS H H 1 7.391 0.006 . . . . . . B 2075 LYS H . 34189 1 523 . 2 2 16 16 LYS HA H 1 4.285 0.002 . . . . . . B 2075 LYS HA . 34189 1 524 . 2 2 16 16 LYS HB2 H 1 2.022 0 . . . . . . B 2075 LYS HB2 . 34189 1 525 . 2 2 16 16 LYS HB3 H 1 2.022 0 . . . . . . B 2075 LYS HB3 . 34189 1 526 . 2 2 16 16 LYS HG2 H 1 1.451 0 . . . . . . B 2075 LYS HG2 . 34189 1 527 . 2 2 16 16 LYS HG3 H 1 1.451 0 . . . . . . B 2075 LYS HG3 . 34189 1 528 . 2 2 16 16 LYS HD2 H 1 1.712 0 . . . . . . B 2075 LYS HD2 . 34189 1 529 . 2 2 16 16 LYS HD3 H 1 1.712 0 . . . . . . B 2075 LYS HD3 . 34189 1 530 . 2 2 16 16 LYS CA C 13 57.093 0 . . . . . . B 2075 LYS CA . 34189 1 531 . 2 2 16 16 LYS CB C 13 32.754 0 . . . . . . B 2075 LYS CB . 34189 1 532 . 2 2 16 16 LYS N N 15 116.362 0.04 . . . . . . B 2075 LYS N . 34189 1 533 . 2 2 17 17 SER H H 1 8.341 0.006 . . . . . . B 2076 SER H . 34189 1 534 . 2 2 17 17 SER HA H 1 4.242 0.019 . . . . . . B 2076 SER HA . 34189 1 535 . 2 2 17 17 SER HB2 H 1 3.896 0.006 . . . . . . B 2076 SER HB2 . 34189 1 536 . 2 2 17 17 SER HB3 H 1 3.787 0.004 . . . . . . B 2076 SER HB3 . 34189 1 537 . 2 2 17 17 SER CA C 13 59.609 0 . . . . . . B 2076 SER CA . 34189 1 538 . 2 2 17 17 SER CB C 13 63.439 0.024 . . . . . . B 2076 SER CB . 34189 1 539 . 2 2 17 17 SER N N 15 116.915 0.051 . . . . . . B 2076 SER N . 34189 1 540 . 2 2 18 18 PRO HD2 H 1 3.617 0.002 . . . . . . B 2077 PRO HD2 . 34189 1 541 . 2 2 19 19 SER H H 1 7.39 0.006 . . . . . . B 2078 SER H . 34189 1 542 . 2 2 19 19 SER HA H 1 4.759 0.013 . . . . . . B 2078 SER HA . 34189 1 543 . 2 2 19 19 SER HB2 H 1 4.125 0.012 . . . . . . B 2078 SER HB2 . 34189 1 544 . 2 2 19 19 SER HB3 H 1 4.032 0.005 . . . . . . B 2078 SER HB3 . 34189 1 545 . 2 2 19 19 SER CA C 13 58.039 0 . . . . . . B 2078 SER CA . 34189 1 546 . 2 2 19 19 SER CB C 13 62.966 0 . . . . . . B 2078 SER CB . 34189 1 547 . 2 2 19 19 SER N N 15 117.958 0.066 . . . . . . B 2078 SER N . 34189 1 548 . 2 2 20 20 SER H H 1 7.879 0.003 . . . . . . B 2079 SER H . 34189 1 549 . 2 2 20 20 SER HA H 1 4.877 0.014 . . . . . . B 2079 SER HA . 34189 1 550 . 2 2 20 20 SER HB2 H 1 4.212 0 . . . . . . B 2079 SER HB2 . 34189 1 551 . 2 2 20 20 SER HB3 H 1 4.212 0 . . . . . . B 2079 SER HB3 . 34189 1 552 . 2 2 20 20 SER CA C 13 57.233 0 . . . . . . B 2079 SER CA . 34189 1 553 . 2 2 20 20 SER CB C 13 63.353 0 . . . . . . B 2079 SER CB . 34189 1 554 . 2 2 20 20 SER N N 15 120.326 0.044 . . . . . . B 2079 SER N . 34189 1 555 . 2 2 22 22 GLN H H 1 8.218 0.003 . . . . . . B 2081 GLN H . 34189 1 556 . 2 2 22 22 GLN HA H 1 4.068 0.002 . . . . . . B 2081 GLN HA . 34189 1 557 . 2 2 22 22 GLN HB2 H 1 2.052 0 . . . . . . B 2081 GLN HB2 . 34189 1 558 . 2 2 22 22 GLN HB3 H 1 2.052 0 . . . . . . B 2081 GLN HB3 . 34189 1 559 . 2 2 22 22 GLN HG2 H 1 2.444 0 . . . . . . B 2081 GLN HG2 . 34189 1 560 . 2 2 22 22 GLN HG3 H 1 2.444 0 . . . . . . B 2081 GLN HG3 . 34189 1 561 . 2 2 22 22 GLN CA C 13 59.392 0 . . . . . . B 2081 GLN CA . 34189 1 562 . 2 2 22 22 GLN CB C 13 27.872 0 . . . . . . B 2081 GLN CB . 34189 1 563 . 2 2 22 22 GLN N N 15 116.818 0.036 . . . . . . B 2081 GLN N . 34189 1 564 . 2 2 23 23 GLN H H 1 8.042 0.005 . . . . . . B 2082 GLN H . 34189 1 565 . 2 2 23 23 GLN HA H 1 3.996 0.02 . . . . . . B 2082 GLN HA . 34189 1 566 . 2 2 23 23 GLN HG2 H 1 2.305 0 . . . . . . B 2082 GLN HG2 . 34189 1 567 . 2 2 23 23 GLN HG3 H 1 2.305 0 . . . . . . B 2082 GLN HG3 . 34189 1 568 . 2 2 23 23 GLN CA C 13 55.573 0 . . . . . . B 2082 GLN CA . 34189 1 569 . 2 2 23 23 GLN CB C 13 28.54 0 . . . . . . B 2082 GLN CB . 34189 1 570 . 2 2 23 23 GLN N N 15 116.222 0.056 . . . . . . B 2082 GLN N . 34189 1 571 . 2 2 24 24 GLN H H 1 8.049 0.004 . . . . . . B 2083 GLN H . 34189 1 572 . 2 2 24 24 GLN HA H 1 3.985 0.006 . . . . . . B 2083 GLN HA . 34189 1 573 . 2 2 24 24 GLN HB2 H 1 2.035 0 . . . . . . B 2083 GLN HB2 . 34189 1 574 . 2 2 24 24 GLN HB3 H 1 2.035 0 . . . . . . B 2083 GLN HB3 . 34189 1 575 . 2 2 24 24 GLN HG2 H 1 2.578 0 . . . . . . B 2083 GLN HG2 . 34189 1 576 . 2 2 24 24 GLN HG3 H 1 2.578 0 . . . . . . B 2083 GLN HG3 . 34189 1 577 . 2 2 24 24 GLN CA C 13 59.521 0 . . . . . . B 2083 GLN CA . 34189 1 578 . 2 2 24 24 GLN CB C 13 26.961 0 . . . . . . B 2083 GLN CB . 34189 1 579 . 2 2 24 24 GLN N N 15 124.722 0.017 . . . . . . B 2083 GLN N . 34189 1 580 . 2 2 25 25 GLN H H 1 7.871 0.003 . . . . . . B 2084 GLN H . 34189 1 581 . 2 2 25 25 GLN HA H 1 3.896 0.005 . . . . . . B 2084 GLN HA . 34189 1 582 . 2 2 25 25 GLN HB2 H 1 2.158 0 . . . . . . B 2084 GLN HB2 . 34189 1 583 . 2 2 25 25 GLN HB3 H 1 2.158 0 . . . . . . B 2084 GLN HB3 . 34189 1 584 . 2 2 25 25 GLN HG2 H 1 2.417 0 . . . . . . B 2084 GLN HG2 . 34189 1 585 . 2 2 25 25 GLN HG3 H 1 2.417 0 . . . . . . B 2084 GLN HG3 . 34189 1 586 . 2 2 25 25 GLN CA C 13 58.63 0 . . . . . . B 2084 GLN CA . 34189 1 587 . 2 2 25 25 GLN CB C 13 28.112 0 . . . . . . B 2084 GLN CB . 34189 1 588 . 2 2 25 25 GLN N N 15 117.237 0.032 . . . . . . B 2084 GLN N . 34189 1 589 . 2 2 26 26 GLN H H 1 8.003 0.006 . . . . . . B 2085 GLN H . 34189 1 590 . 2 2 26 26 GLN HA H 1 4.121 0.005 . . . . . . B 2085 GLN HA . 34189 1 591 . 2 2 26 26 GLN HB2 H 1 2.117 0.01 . . . . . . B 2085 GLN HB2 . 34189 1 592 . 2 2 26 26 GLN HB3 H 1 2.122 0.006 . . . . . . B 2085 GLN HB3 . 34189 1 593 . 2 2 26 26 GLN HG2 H 1 2.471 0.014 . . . . . . B 2085 GLN HG2 . 34189 1 594 . 2 2 26 26 GLN HG3 H 1 2.334 0.012 . . . . . . B 2085 GLN HG3 . 34189 1 595 . 2 2 26 26 GLN CA C 13 59.302 0.051 . . . . . . B 2085 GLN CA . 34189 1 596 . 2 2 26 26 GLN CB C 13 28.28 0.074 . . . . . . B 2085 GLN CB . 34189 1 597 . 2 2 26 26 GLN N N 15 119.626 0.024 . . . . . . B 2085 GLN N . 34189 1 598 . 2 2 27 27 VAL H H 1 8.08 0.008 . . . . . . B 2086 VAL H . 34189 1 599 . 2 2 27 27 VAL HA H 1 3.293 0.007 . . . . . . B 2086 VAL HA . 34189 1 600 . 2 2 27 27 VAL HB H 1 2.242 0.004 . . . . . . B 2086 VAL HB . 34189 1 601 . 2 2 27 27 VAL HG11 H 1 0.978 0.01 . . . . . . B 2086 VAL HG11 . 34189 1 602 . 2 2 27 27 VAL HG12 H 1 0.978 0.01 . . . . . . B 2086 VAL HG12 . 34189 1 603 . 2 2 27 27 VAL HG13 H 1 0.978 0.01 . . . . . . B 2086 VAL HG13 . 34189 1 604 . 2 2 27 27 VAL HG21 H 1 0.64 0.006 . . . . . . B 2086 VAL HG21 . 34189 1 605 . 2 2 27 27 VAL HG22 H 1 0.64 0.006 . . . . . . B 2086 VAL HG22 . 34189 1 606 . 2 2 27 27 VAL HG23 H 1 0.64 0.006 . . . . . . B 2086 VAL HG23 . 34189 1 607 . 2 2 27 27 VAL CA C 13 67.67 0.111 . . . . . . B 2086 VAL CA . 34189 1 608 . 2 2 27 27 VAL CB C 13 31.334 0.032 . . . . . . B 2086 VAL CB . 34189 1 609 . 2 2 27 27 VAL CG1 C 13 23.411 0.002 . . . . . . B 2086 VAL CG1 . 34189 1 610 . 2 2 27 27 VAL CG2 C 13 21.287 0.007 . . . . . . B 2086 VAL CG2 . 34189 1 611 . 2 2 27 27 VAL N N 15 119.469 0.055 . . . . . . B 2086 VAL N . 34189 1 612 . 2 2 28 28 LEU H H 1 7.962 0.007 . . . . . . B 2087 LEU H . 34189 1 613 . 2 2 28 28 LEU HA H 1 3.695 0.007 . . . . . . B 2087 LEU HA . 34189 1 614 . 2 2 28 28 LEU HB2 H 1 1.824 0.008 . . . . . . B 2087 LEU HB2 . 34189 1 615 . 2 2 28 28 LEU HB3 H 1 1.412 0.007 . . . . . . B 2087 LEU HB3 . 34189 1 616 . 2 2 28 28 LEU HD11 H 1 0.806 0.006 . . . . . . B 2087 LEU HD11 . 34189 1 617 . 2 2 28 28 LEU HD12 H 1 0.806 0.006 . . . . . . B 2087 LEU HD12 . 34189 1 618 . 2 2 28 28 LEU HD13 H 1 0.806 0.006 . . . . . . B 2087 LEU HD13 . 34189 1 619 . 2 2 28 28 LEU HD21 H 1 0.63 0 . . . . . . B 2087 LEU HD21 . 34189 1 620 . 2 2 28 28 LEU HD22 H 1 0.63 0 . . . . . . B 2087 LEU HD22 . 34189 1 621 . 2 2 28 28 LEU HD23 H 1 0.63 0 . . . . . . B 2087 LEU HD23 . 34189 1 622 . 2 2 28 28 LEU CA C 13 58.717 0 . . . . . . B 2087 LEU CA . 34189 1 623 . 2 2 28 28 LEU CB C 13 41.318 0.022 . . . . . . B 2087 LEU CB . 34189 1 624 . 2 2 28 28 LEU CD1 C 13 23.868 0 . . . . . . B 2087 LEU CD1 . 34189 1 625 . 2 2 28 28 LEU N N 15 118.2 0.058 . . . . . . B 2087 LEU N . 34189 1 626 . 2 2 29 29 ASN H H 1 8.467 0.006 . . . . . . B 2088 ASN H . 34189 1 627 . 2 2 29 29 ASN HA H 1 4.381 0.006 . . . . . . B 2088 ASN HA . 34189 1 628 . 2 2 29 29 ASN HB2 H 1 2.923 0.007 . . . . . . B 2088 ASN HB2 . 34189 1 629 . 2 2 29 29 ASN HB3 H 1 2.819 0.006 . . . . . . B 2088 ASN HB3 . 34189 1 630 . 2 2 29 29 ASN CA C 13 56.127 0.034 . . . . . . B 2088 ASN CA . 34189 1 631 . 2 2 29 29 ASN CB C 13 37.927 0.036 . . . . . . B 2088 ASN CB . 34189 1 632 . 2 2 29 29 ASN N N 15 117.457 0.021 . . . . . . B 2088 ASN N . 34189 1 633 . 2 2 30 30 ILE H H 1 8.049 0.009 . . . . . . B 2089 ILE H . 34189 1 634 . 2 2 30 30 ILE HA H 1 3.678 0.006 . . . . . . B 2089 ILE HA . 34189 1 635 . 2 2 30 30 ILE HB H 1 1.867 0.014 . . . . . . B 2089 ILE HB . 34189 1 636 . 2 2 30 30 ILE HG12 H 1 1.015 0.004 . . . . . . B 2089 ILE HG12 . 34189 1 637 . 2 2 30 30 ILE HG13 H 1 1.015 0.004 . . . . . . B 2089 ILE HG13 . 34189 1 638 . 2 2 30 30 ILE HG21 H 1 0.9 0 . . . . . . B 2089 ILE HG21 . 34189 1 639 . 2 2 30 30 ILE HG22 H 1 0.9 0 . . . . . . B 2089 ILE HG22 . 34189 1 640 . 2 2 30 30 ILE HG23 H 1 0.9 0 . . . . . . B 2089 ILE HG23 . 34189 1 641 . 2 2 30 30 ILE HD11 H 1 0.739 0.006 . . . . . . B 2089 ILE HD11 . 34189 1 642 . 2 2 30 30 ILE HD12 H 1 0.739 0.006 . . . . . . B 2089 ILE HD12 . 34189 1 643 . 2 2 30 30 ILE HD13 H 1 0.739 0.006 . . . . . . B 2089 ILE HD13 . 34189 1 644 . 2 2 30 30 ILE CA C 13 65.64 0.077 . . . . . . B 2089 ILE CA . 34189 1 645 . 2 2 30 30 ILE CB C 13 38.406 0.068 . . . . . . B 2089 ILE CB . 34189 1 646 . 2 2 30 30 ILE CG1 C 13 27.949 0.019 . . . . . . B 2089 ILE CG1 . 34189 1 647 . 2 2 30 30 ILE CD1 C 13 14.272 0.003 . . . . . . B 2089 ILE CD1 . 34189 1 648 . 2 2 30 30 ILE N N 15 122.166 0.051 . . . . . . B 2089 ILE N . 34189 1 649 . 2 2 31 31 LEU H H 1 8.257 0.01 . . . . . . B 2090 LEU H . 34189 1 650 . 2 2 31 31 LEU HA H 1 3.868 0.009 . . . . . . B 2090 LEU HA . 34189 1 651 . 2 2 31 31 LEU HB2 H 1 1.812 0.002 . . . . . . B 2090 LEU HB2 . 34189 1 652 . 2 2 31 31 LEU HB3 H 1 1.812 0.002 . . . . . . B 2090 LEU HB3 . 34189 1 653 . 2 2 31 31 LEU HG H 1 1.652 0 . . . . . . B 2090 LEU HG . 34189 1 654 . 2 2 31 31 LEU HD11 H 1 0.516 0.006 . . . . . . B 2090 LEU HD11 . 34189 1 655 . 2 2 31 31 LEU HD12 H 1 0.516 0.006 . . . . . . B 2090 LEU HD12 . 34189 1 656 . 2 2 31 31 LEU HD13 H 1 0.516 0.006 . . . . . . B 2090 LEU HD13 . 34189 1 657 . 2 2 31 31 LEU HD21 H 1 0.003 0.005 . . . . . . B 2090 LEU HD21 . 34189 1 658 . 2 2 31 31 LEU HD22 H 1 0.003 0.005 . . . . . . B 2090 LEU HD22 . 34189 1 659 . 2 2 31 31 LEU HD23 H 1 0.003 0.005 . . . . . . B 2090 LEU HD23 . 34189 1 660 . 2 2 31 31 LEU CA C 13 58.642 0 . . . . . . B 2090 LEU CA . 34189 1 661 . 2 2 31 31 LEU CB C 13 41.047 0 . . . . . . B 2090 LEU CB . 34189 1 662 . 2 2 31 31 LEU CD1 C 13 22.28 0 . . . . . . B 2090 LEU CD1 . 34189 1 663 . 2 2 31 31 LEU CD2 C 13 25.95 0 . . . . . . B 2090 LEU CD2 . 34189 1 664 . 2 2 31 31 LEU N N 15 118.924 0.031 . . . . . . B 2090 LEU N . 34189 1 665 . 2 2 32 32 LYS H H 1 8.657 0.005 . . . . . . B 2091 LYS H . 34189 1 666 . 2 2 32 32 LYS HA H 1 3.904 0.002 . . . . . . B 2091 LYS HA . 34189 1 667 . 2 2 32 32 LYS HB2 H 1 1.847 0 . . . . . . B 2091 LYS HB2 . 34189 1 668 . 2 2 32 32 LYS HB3 H 1 1.847 0 . . . . . . B 2091 LYS HB3 . 34189 1 669 . 2 2 32 32 LYS HD2 H 1 1.583 0 . . . . . . B 2091 LYS HD2 . 34189 1 670 . 2 2 32 32 LYS HD3 H 1 1.583 0 . . . . . . B 2091 LYS HD3 . 34189 1 671 . 2 2 32 32 LYS CA C 13 59.178 0 . . . . . . B 2091 LYS CA . 34189 1 672 . 2 2 32 32 LYS CB C 13 32.18 0.001 . . . . . . B 2091 LYS CB . 34189 1 673 . 2 2 32 32 LYS N N 15 116.317 0.023 . . . . . . B 2091 LYS N . 34189 1 674 . 2 2 33 33 SER H H 1 7.469 0.006 . . . . . . B 2092 SER H . 34189 1 675 . 2 2 33 33 SER HA H 1 4.516 0.007 . . . . . . B 2092 SER HA . 34189 1 676 . 2 2 33 33 SER HB2 H 1 3.995 0.006 . . . . . . B 2092 SER HB2 . 34189 1 677 . 2 2 33 33 SER HB3 H 1 3.995 0.006 . . . . . . B 2092 SER HB3 . 34189 1 678 . 2 2 33 33 SER CA C 13 59.352 0.077 . . . . . . B 2092 SER CA . 34189 1 679 . 2 2 33 33 SER CB C 13 64.464 0.043 . . . . . . B 2092 SER CB . 34189 1 680 . 2 2 33 33 SER N N 15 111.371 0.024 . . . . . . B 2092 SER N . 34189 1 681 . 2 2 34 34 ASN H H 1 7.376 0.008 . . . . . . B 2093 ASN H . 34189 1 682 . 2 2 34 34 ASN HA H 1 5.331 0.006 . . . . . . B 2093 ASN HA . 34189 1 683 . 2 2 34 34 ASN HB2 H 1 2.793 0.011 . . . . . . B 2093 ASN HB2 . 34189 1 684 . 2 2 34 34 ASN HB3 H 1 2.593 0.012 . . . . . . B 2093 ASN HB3 . 34189 1 685 . 2 2 34 34 ASN CA C 13 51.793 0.07 . . . . . . B 2093 ASN CA . 34189 1 686 . 2 2 34 34 ASN CB C 13 41.462 0 . . . . . . B 2093 ASN CB . 34189 1 687 . 2 2 34 34 ASN N N 15 118.379 0.037 . . . . . . B 2093 ASN N . 34189 1 688 . 2 2 35 35 PRO HA H 1 4.739 0.007 . . . . . . B 2094 PRO HA . 34189 1 689 . 2 2 35 35 PRO HB2 H 1 2.061 0.011 . . . . . . B 2094 PRO HB2 . 34189 1 690 . 2 2 35 35 PRO HB3 H 1 2.061 0.011 . . . . . . B 2094 PRO HB3 . 34189 1 691 . 2 2 35 35 PRO HD2 H 1 3.917 0.005 . . . . . . B 2094 PRO HD2 . 34189 1 692 . 2 2 35 35 PRO HD3 H 1 3.617 0.005 . . . . . . B 2094 PRO HD3 . 34189 1 693 . 2 2 35 35 PRO CA C 13 66.047 0 . . . . . . B 2094 PRO CA . 34189 1 694 . 2 2 35 35 PRO CD C 13 50.398 0.016 . . . . . . B 2094 PRO CD . 34189 1 695 . 2 2 36 36 GLN H H 1 8.971 0.005 . . . . . . B 2095 GLN H . 34189 1 696 . 2 2 36 36 GLN CA C 13 59.242 0.045 . . . . . . B 2095 GLN CA . 34189 1 697 . 2 2 36 36 GLN CB C 13 28.281 0.028 . . . . . . B 2095 GLN CB . 34189 1 698 . 2 2 36 36 GLN N N 15 117.975 0.042 . . . . . . B 2095 GLN N . 34189 1 699 . 2 2 37 37 LEU H H 1 7.862 0.006 . . . . . . B 2096 LEU H . 34189 1 700 . 2 2 37 37 LEU HA H 1 4.225 0.012 . . . . . . B 2096 LEU HA . 34189 1 701 . 2 2 37 37 LEU HB2 H 1 1.857 0.007 . . . . . . B 2096 LEU HB2 . 34189 1 702 . 2 2 37 37 LEU HB3 H 1 1.857 0.007 . . . . . . B 2096 LEU HB3 . 34189 1 703 . 2 2 37 37 LEU HG H 1 1.699 0.003 . . . . . . B 2096 LEU HG . 34189 1 704 . 2 2 37 37 LEU HD11 H 1 0.857 0.01 . . . . . . B 2096 LEU HD11 . 34189 1 705 . 2 2 37 37 LEU HD12 H 1 0.857 0.01 . . . . . . B 2096 LEU HD12 . 34189 1 706 . 2 2 37 37 LEU HD13 H 1 0.857 0.01 . . . . . . B 2096 LEU HD13 . 34189 1 707 . 2 2 37 37 LEU HD21 H 1 0.857 0.01 . . . . . . B 2096 LEU HD21 . 34189 1 708 . 2 2 37 37 LEU HD22 H 1 0.857 0.01 . . . . . . B 2096 LEU HD22 . 34189 1 709 . 2 2 37 37 LEU HD23 H 1 0.857 0.01 . . . . . . B 2096 LEU HD23 . 34189 1 710 . 2 2 37 37 LEU CA C 13 57.229 0 . . . . . . B 2096 LEU CA . 34189 1 711 . 2 2 37 37 LEU CB C 13 41.534 0 . . . . . . B 2096 LEU CB . 34189 1 712 . 2 2 37 37 LEU N N 15 121.939 0.109 . . . . . . B 2096 LEU N . 34189 1 713 . 2 2 38 38 MET H H 1 8.123 0.006 . . . . . . B 2097 MET H . 34189 1 714 . 2 2 38 38 MET HA H 1 3.979 0.015 . . . . . . B 2097 MET HA . 34189 1 715 . 2 2 38 38 MET HB2 H 1 1.944 0 . . . . . . B 2097 MET HB2 . 34189 1 716 . 2 2 38 38 MET HB3 H 1 1.944 0 . . . . . . B 2097 MET HB3 . 34189 1 717 . 2 2 38 38 MET CA C 13 59.832 0 . . . . . . B 2097 MET CA . 34189 1 718 . 2 2 38 38 MET CB C 13 32.289 0 . . . . . . B 2097 MET CB . 34189 1 719 . 2 2 38 38 MET N N 15 120.571 0.029 . . . . . . B 2097 MET N . 34189 1 720 . 2 2 39 39 ALA H H 1 8.043 0.004 . . . . . . B 2098 ALA H . 34189 1 721 . 2 2 39 39 ALA HA H 1 4.115 0.011 . . . . . . B 2098 ALA HA . 34189 1 722 . 2 2 39 39 ALA HB1 H 1 1.517 0.006 . . . . . . B 2098 ALA HB1 . 34189 1 723 . 2 2 39 39 ALA HB2 H 1 1.517 0.006 . . . . . . B 2098 ALA HB2 . 34189 1 724 . 2 2 39 39 ALA HB3 H 1 1.517 0.006 . . . . . . B 2098 ALA HB3 . 34189 1 725 . 2 2 39 39 ALA CA C 13 55.282 0.049 . . . . . . B 2098 ALA CA . 34189 1 726 . 2 2 39 39 ALA CB C 13 17.903 0.022 . . . . . . B 2098 ALA CB . 34189 1 727 . 2 2 39 39 ALA N N 15 119.131 0.023 . . . . . . B 2098 ALA N . 34189 1 728 . 2 2 40 40 ALA H H 1 7.546 0.006 . . . . . . B 2099 ALA H . 34189 1 729 . 2 2 40 40 ALA HA H 1 4.19 0.004 . . . . . . B 2099 ALA HA . 34189 1 730 . 2 2 40 40 ALA HB1 H 1 1.525 0.006 . . . . . . B 2099 ALA HB1 . 34189 1 731 . 2 2 40 40 ALA HB2 H 1 1.525 0.006 . . . . . . B 2099 ALA HB2 . 34189 1 732 . 2 2 40 40 ALA HB3 H 1 1.525 0.006 . . . . . . B 2099 ALA HB3 . 34189 1 733 . 2 2 40 40 ALA CA C 13 55.171 0.074 . . . . . . B 2099 ALA CA . 34189 1 734 . 2 2 40 40 ALA CB C 13 17.831 0.07 . . . . . . B 2099 ALA CB . 34189 1 735 . 2 2 40 40 ALA N N 15 120.897 0.021 . . . . . . B 2099 ALA N . 34189 1 736 . 2 2 41 41 PHE H H 1 8.652 0.01 . . . . . . B 2100 PHE H . 34189 1 737 . 2 2 41 41 PHE HA H 1 3.815 0.006 . . . . . . B 2100 PHE HA . 34189 1 738 . 2 2 41 41 PHE HB2 H 1 3.466 0.011 . . . . . . B 2100 PHE HB2 . 34189 1 739 . 2 2 41 41 PHE HB3 H 1 2.899 0.01 . . . . . . B 2100 PHE HB3 . 34189 1 740 . 2 2 41 41 PHE HD1 H 1 6.905 0.008 . . . . . . B 2100 PHE HD1 . 34189 1 741 . 2 2 41 41 PHE HD2 H 1 6.905 0.008 . . . . . . B 2100 PHE HD2 . 34189 1 742 . 2 2 41 41 PHE CA C 13 61.909 0.099 . . . . . . B 2100 PHE CA . 34189 1 743 . 2 2 41 41 PHE CB C 13 40.822 0 . . . . . . B 2100 PHE CB . 34189 1 744 . 2 2 41 41 PHE N N 15 120.275 0.061 . . . . . . B 2100 PHE N . 34189 1 745 . 2 2 42 42 ILE H H 1 8.74 0.007 . . . . . . B 2101 ILE H . 34189 1 746 . 2 2 42 42 ILE HA H 1 3.517 0.021 . . . . . . B 2101 ILE HA . 34189 1 747 . 2 2 42 42 ILE HB H 1 1.943 0.013 . . . . . . B 2101 ILE HB . 34189 1 748 . 2 2 42 42 ILE HG12 H 1 1.072 0 . . . . . . B 2101 ILE HG12 . 34189 1 749 . 2 2 42 42 ILE HG13 H 1 1.072 0 . . . . . . B 2101 ILE HG13 . 34189 1 750 . 2 2 42 42 ILE HG21 H 1 0.899 0.006 . . . . . . B 2101 ILE HG21 . 34189 1 751 . 2 2 42 42 ILE HG22 H 1 0.899 0.006 . . . . . . B 2101 ILE HG22 . 34189 1 752 . 2 2 42 42 ILE HG23 H 1 0.899 0.006 . . . . . . B 2101 ILE HG23 . 34189 1 753 . 2 2 42 42 ILE HD11 H 1 0.961 0.003 . . . . . . B 2101 ILE HD11 . 34189 1 754 . 2 2 42 42 ILE HD12 H 1 0.961 0.003 . . . . . . B 2101 ILE HD12 . 34189 1 755 . 2 2 42 42 ILE HD13 H 1 0.961 0.003 . . . . . . B 2101 ILE HD13 . 34189 1 756 . 2 2 42 42 ILE CA C 13 66.213 0 . . . . . . B 2101 ILE CA . 34189 1 757 . 2 2 42 42 ILE CB C 13 38.298 0.059 . . . . . . B 2101 ILE CB . 34189 1 758 . 2 2 42 42 ILE CD1 C 13 13.631 0.002 . . . . . . B 2101 ILE CD1 . 34189 1 759 . 2 2 42 42 ILE N N 15 118.08 0.041 . . . . . . B 2101 ILE N . 34189 1 760 . 2 2 43 43 LYS H H 1 8.077 0.017 . . . . . . B 2102 LYS H . 34189 1 761 . 2 2 44 44 GLN H H 1 7.682 0.008 . . . . . . B 2103 GLN H . 34189 1 762 . 2 2 44 44 GLN HA H 1 4.041 0.008 . . . . . . B 2103 GLN HA . 34189 1 763 . 2 2 44 44 GLN HB2 H 1 1.914 0.016 . . . . . . B 2103 GLN HB2 . 34189 1 764 . 2 2 44 44 GLN HB3 H 1 1.953 0.023 . . . . . . B 2103 GLN HB3 . 34189 1 765 . 2 2 44 44 GLN HG2 H 1 2.297 0 . . . . . . B 2103 GLN HG2 . 34189 1 766 . 2 2 44 44 GLN HG3 H 1 2.309 0.012 . . . . . . B 2103 GLN HG3 . 34189 1 767 . 2 2 44 44 GLN CA C 13 58.482 0.07 . . . . . . B 2103 GLN CA . 34189 1 768 . 2 2 44 44 GLN CB C 13 28.531 0 . . . . . . B 2103 GLN CB . 34189 1 769 . 2 2 44 44 GLN N N 15 116.104 0.05 . . . . . . B 2103 GLN N . 34189 1 770 . 2 2 45 45 ARG H H 1 8.256 0 . . . . . . B 2104 ARG H . 34189 1 771 . 2 2 46 46 THR H H 1 8.058 0.004 . . . . . . B 2105 THR H . 34189 1 772 . 2 2 46 46 THR HA H 1 3.949 0.008 . . . . . . B 2105 THR HA . 34189 1 773 . 2 2 46 46 THR HB H 1 4.263 0.004 . . . . . . B 2105 THR HB . 34189 1 774 . 2 2 46 46 THR HG21 H 1 1.242 0.003 . . . . . . B 2105 THR HG21 . 34189 1 775 . 2 2 46 46 THR HG22 H 1 1.242 0.003 . . . . . . B 2105 THR HG22 . 34189 1 776 . 2 2 46 46 THR HG23 H 1 1.242 0.003 . . . . . . B 2105 THR HG23 . 34189 1 777 . 2 2 46 46 THR CA C 13 65.882 0 . . . . . . B 2105 THR CA . 34189 1 778 . 2 2 46 46 THR CB C 13 69.496 0.067 . . . . . . B 2105 THR CB . 34189 1 779 . 2 2 46 46 THR N N 15 111.626 0.032 . . . . . . B 2105 THR N . 34189 1 780 . 2 2 47 47 ALA H H 1 7.211 0.014 . . . . . . B 2106 ALA H . 34189 1 781 . 2 2 47 47 ALA HA H 1 4.196 0.005 . . . . . . B 2106 ALA HA . 34189 1 782 . 2 2 47 47 ALA HB1 H 1 1.431 0.004 . . . . . . B 2106 ALA HB1 . 34189 1 783 . 2 2 47 47 ALA HB2 H 1 1.431 0.004 . . . . . . B 2106 ALA HB2 . 34189 1 784 . 2 2 47 47 ALA HB3 H 1 1.431 0.004 . . . . . . B 2106 ALA HB3 . 34189 1 785 . 2 2 47 47 ALA CA C 13 53.923 0.017 . . . . . . B 2106 ALA CA . 34189 1 786 . 2 2 47 47 ALA CB C 13 18.632 0.027 . . . . . . B 2106 ALA CB . 34189 1 787 . 2 2 47 47 ALA N N 15 121.619 0.065 . . . . . . B 2106 ALA N . 34189 1 788 . 2 2 48 48 LYS H H 1 7.624 0.006 . . . . . . B 2107 LYS H . 34189 1 789 . 2 2 48 48 LYS HA H 1 4.136 0.007 . . . . . . B 2107 LYS HA . 34189 1 790 . 2 2 48 48 LYS HB2 H 1 1.639 0.004 . . . . . . B 2107 LYS HB2 . 34189 1 791 . 2 2 48 48 LYS HB3 H 1 1.639 0.004 . . . . . . B 2107 LYS HB3 . 34189 1 792 . 2 2 48 48 LYS HG2 H 1 1.181 0 . . . . . . B 2107 LYS HG2 . 34189 1 793 . 2 2 48 48 LYS HG3 H 1 1.174 0 . . . . . . B 2107 LYS HG3 . 34189 1 794 . 2 2 48 48 LYS HD2 H 1 1.435 0 . . . . . . B 2107 LYS HD2 . 34189 1 795 . 2 2 48 48 LYS HD3 H 1 1.435 0 . . . . . . B 2107 LYS HD3 . 34189 1 796 . 2 2 48 48 LYS CA C 13 56.171 0.087 . . . . . . B 2107 LYS CA . 34189 1 797 . 2 2 48 48 LYS CB C 13 31.675 0.051 . . . . . . B 2107 LYS CB . 34189 1 798 . 2 2 48 48 LYS N N 15 116.126 0.018 . . . . . . B 2107 LYS N . 34189 1 799 . 2 2 49 49 TYR H H 1 7.825 0.012 . . . . . . B 2108 TYR H . 34189 1 800 . 2 2 49 49 TYR HA H 1 4.493 0.008 . . . . . . B 2108 TYR HA . 34189 1 801 . 2 2 49 49 TYR HB2 H 1 3.251 0.008 . . . . . . B 2108 TYR HB2 . 34189 1 802 . 2 2 49 49 TYR HB3 H 1 2.72 0.007 . . . . . . B 2108 TYR HB3 . 34189 1 803 . 2 2 49 49 TYR CA C 13 59.043 0 . . . . . . B 2108 TYR CA . 34189 1 804 . 2 2 49 49 TYR CB C 13 39.511 0.032 . . . . . . B 2108 TYR CB . 34189 1 805 . 2 2 49 49 TYR N N 15 118.686 0.065 . . . . . . B 2108 TYR N . 34189 1 806 . 2 2 50 50 VAL H H 1 7.197 0.015 . . . . . . B 2109 VAL H . 34189 1 807 . 2 2 50 50 VAL HA H 1 4.039 0.005 . . . . . . B 2109 VAL HA . 34189 1 808 . 2 2 50 50 VAL HB H 1 2.109 0.004 . . . . . . B 2109 VAL HB . 34189 1 809 . 2 2 50 50 VAL HG11 H 1 0.91 0.006 . . . . . . B 2109 VAL HG11 . 34189 1 810 . 2 2 50 50 VAL HG12 H 1 0.91 0.006 . . . . . . B 2109 VAL HG12 . 34189 1 811 . 2 2 50 50 VAL HG13 H 1 0.91 0.006 . . . . . . B 2109 VAL HG13 . 34189 1 812 . 2 2 50 50 VAL HG21 H 1 0.91 0.006 . . . . . . B 2109 VAL HG21 . 34189 1 813 . 2 2 50 50 VAL HG22 H 1 0.91 0.006 . . . . . . B 2109 VAL HG22 . 34189 1 814 . 2 2 50 50 VAL HG23 H 1 0.91 0.006 . . . . . . B 2109 VAL HG23 . 34189 1 815 . 2 2 50 50 VAL CA C 13 63.661 0.072 . . . . . . B 2109 VAL CA . 34189 1 816 . 2 2 50 50 VAL CB C 13 33.205 0.021 . . . . . . B 2109 VAL CB . 34189 1 817 . 2 2 50 50 VAL CG2 C 13 21.57 0 . . . . . . B 2109 VAL CG2 . 34189 1 818 . 2 2 50 50 VAL N N 15 122.813 0.041 . . . . . . B 2109 VAL N . 34189 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34189 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # FORMAT xeasy3D # INAME 1 N # INAME 2 H # INAME 3 HN # SPECTRUM N15NOESY N H HN 1 123.107 8.828 8.823 1 U 8.529E+08 0.000E+00 a 0 18 19 19 3 122.335 8.729 7.572 1 U 1.232E+08 0.000E+00 a 0 451 473 452 4 120.277 8.729 8.722 1 U 9.399E+08 0.000E+00 a 0 472 473 473 6 117.826 8.729 8.018 1 U 1.059E+08 0.000E+00 a 0 485 473 486 10 121.885 8.602 8.599 1 U 1.693E+09 0.000E+00 a 0 195 196 196 14 114.911 8.594 8.347 1 U 7.033E+07 0.000E+00 a 0 374 389 375 16 110.377 8.605 8.601 1 U 5.564E+08 0.000E+00 a 0 388 389 389 22 109.995 8.508 8.506 1 U 1.150E+09 0.000E+00 a 0 35 36 36 24 121.851 8.478 8.475 1 U 8.261E+08 0.000E+00 a 0 160 161 161 27 120.545 8.456 8.456 1 U 9.814E+08 0.000E+00 a 0 182 183 183 30 119.213 8.455 8.018 1 U 2.006E+08 0.000E+00 a 0 138 161 139 31 118.175 8.460 8.466 1 U 1.556E+09 0.000E+00 a 0 236 237 237 32 121.803 8.442 7.993 1 U 4.438E+07 0.000E+00 a 0 0 161 129 33 121.420 8.449 8.246 1 U 3.084E+08 0.000E+00 a 0 72 62 73 34 117.095 8.443 8.442 1 U 4.939E+08 0.000E+00 a 0 61 62 62 36 121.335 8.405 8.397 1 U 1.607E+09 0.000E+00 a 0 214 215 215 40 109.893 8.370 8.367 1 U 3.779E+09 0.000E+00 a 0 678 679 679 42 124.674 8.358 7.857 1 U 6.957E+07 0.000E+00 a 0 685 679 686 43 123.277 8.350 8.346 1 U 1.784E+09 0.000E+00 a 0 7 8 8 44 122.736 8.364 7.978 1 U 3.394E+08 0.000E+00 a 0 0 254 268 47 117.525 8.369 8.364 1 U 1.450E+09 0.000E+00 a 0 253 254 254 50 115.860 8.354 8.351 1 U 8.463E+08 0.000E+00 a 0 289 290 290 51 114.897 8.351 8.348 1 U 8.393E+08 0.000E+00 a 0 374 375 375 53 112.991 8.351 7.725 1 U 1.817E+08 0.000E+00 a 0 311 290 312 54 110.374 8.345 8.601 1 U 7.226E+07 0.000E+00 a 0 388 375 389 55 124.859 8.338 8.105 1 U 9.091E+07 0.000E+00 a 0 364 375 365 57 122.732 8.339 8.333 1 U 1.226E+09 0.000E+00 a 0 351 352 352 64 122.340 8.271 7.571 1 U 1.317E+08 0.000E+00 a 0 0 435 452 68 117.997 8.270 8.268 1 U 1.311E+09 0.000E+00 a 0 434 435 435 70 121.422 8.249 8.246 1 U 2.481E+09 0.000E+00 a 0 72 73 73 74 119.884 8.239 8.234 1 U 2.800E+09 0.000E+00 a 0 42 43 43 75 119.725 8.254 7.753 1 U 1.519E+08 0.000E+00 a 0 0 435 396 84 119.814 8.186 8.179 1 U 3.401E+09 0.000E+00 a 0 659 660 660 92 124.856 8.107 8.105 1 U 7.627E+08 0.000E+00 a 0 364 365 365 95 118.825 8.102 8.102 1 U 2.851E+09 0.000E+00 a 0 102 103 103 96 114.882 8.108 8.349 1 U 5.222E+07 0.000E+00 a 0 374 365 375 99 123.280 8.086 8.346 1 U 1.315E+08 0.000E+00 a 0 7 0 8 100 119.829 8.083 8.078 1 U 1.559E+09 0.000E+00 a 0 644 645 645 105 120.278 8.015 8.723 1 U 1.229E+08 0.000E+00 a 0 0 486 473 107 119.179 8.018 8.020 1 U 1.999E+09 0.000E+00 a 0 138 139 139 108 107.397 8.019 7.801 1 U 2.279E+08 0.000E+00 a 0 543 551 544 110 122.747 8.008 8.333 1 U 3.491E+07 0.000E+00 a 0 0 338 352 114 121.822 8.000 7.996 1 U 3.210E+09 0.000E+00 a 0 128 129 129 117 119.417 7.998 7.339 1 U 4.074E+07 0.000E+00 a 0 0 338 323 121 117.812 8.013 8.018 1 U 1.351E+09 0.000E+00 a 0 485 486 486 124 117.384 8.006 8.007 1 U 4.478E+08 0.000E+00 a 0 337 338 338 126 122.734 7.979 7.978 1 U 1.542E+09 0.000E+00 a 0 267 268 268 127 121.426 7.973 8.247 1 U 3.044E+08 0.000E+00 a 0 0 0 73 130 120.467 7.963 7.963 1 U 2.302E+09 0.000E+00 a 0 587 588 588 132 117.530 7.977 8.365 1 U 1.850E+08 0.000E+00 a 0 253 268 254 133 116.027 7.963 7.632 1 U 1.456E+08 0.000E+00 a 0 626 605 627 134 115.846 7.982 8.351 1 U 1.138E+08 0.000E+00 a 0 289 268 290 140 124.037 7.947 7.947 1 U 1.805E+09 0.000E+00 a 0 511 512 512 143 121.068 7.949 7.949 1 U 1.893E+09 0.000E+00 a 0 604 605 605 147 115.497 7.949 7.741 1 U 8.134E+07 0.000E+00 a 0 417 0 418 149 121.831 7.910 8.473 1 U 2.908E+07 0.000E+00 a 0 160 210 161 164 124.699 7.861 7.863 1 U 1.348E+10 0.000E+00 a 0 685 686 686 172 115.623 7.851 7.853 1 U 1.349E+09 0.000E+00 a 0 521 522 522 174 109.883 7.866 8.367 1 U 6.127E+07 0.000E+00 a 0 678 686 679 179 119.064 7.819 8.028 1 U 1.776E+08 0.000E+00 a 0 550 544 551 183 107.393 7.805 7.801 1 U 1.671E+09 0.000E+00 a 0 543 544 544 186 122.735 7.752 7.979 1 U 4.874E+07 0.000E+00 a 0 267 312 268 188 119.888 7.753 8.232 1 U 1.391E+08 0.000E+00 a 0 0 57 43 190 119.726 7.755 7.754 1 U 8.372E+08 0.000E+00 a 0 395 396 396 193 112.357 7.742 7.508 1 U 5.738E+07 0.000E+00 a 0 0 0 0 194 110.371 7.762 8.598 1 U 7.221E+07 0.000E+00 a 0 388 396 389 195 119.407 7.724 7.337 1 U 1.172E+08 0.000E+00 a 0 0 312 323 196 115.891 7.733 8.352 1 U 9.750E+07 0.000E+00 a 0 289 312 290 197 115.512 7.740 7.743 1 U 4.827E+08 0.000E+00 a 0 417 418 418 198 112.992 7.726 7.726 1 U 1.413E+09 0.000E+00 a 0 311 312 312 199 121.068 7.650 7.947 1 U 2.781E+08 0.000E+00 a 0 604 627 605 200 119.821 7.639 8.078 1 U 1.280E+08 0.000E+00 a 0 644 627 645 201 116.032 7.636 7.634 1 U 1.280E+09 0.000E+00 a 0 626 627 627 215 122.342 7.576 7.572 1 U 7.084E+08 0.000E+00 a 0 451 452 452 216 120.276 7.576 8.722 1 U 1.537E+08 0.000E+00 a 0 472 452 473 225 118.010 7.565 8.268 1 U 1.436E+08 0.000E+00 a 0 434 452 435 226 117.812 7.571 8.018 1 U 3.489E+07 0.000E+00 a 0 485 452 486 270 119.413 7.340 7.338 1 U 7.770E+08 0.000E+00 a 0 322 323 323 271 117.359 7.342 8.009 1 U 5.309E+07 0.000E+00 a 0 337 323 338 272 112.998 7.344 7.726 1 U 1.637E+08 0.000E+00 a 0 311 323 312 355 119.417 4.803 7.337 1 U 9.993E+07 0.000E+00 a 0 322 325 323 356 117.360 4.798 8.007 1 U 1.900E+08 0.000E+00 a 0 337 342 338 362 122.727 4.772 8.332 1 U 2.872E+08 0.000E+00 a 0 351 342 352 366 114.900 4.779 8.348 1 U 1.013E+08 0.000E+00 a 0 374 379 375 372 110.381 4.775 8.602 1 U 5.751E+07 0.000E+00 a 0 388 379 389 378 119.820 4.733 8.180 1 U 2.847E+08 0.000E+00 a 0 659 647 660 379 119.830 4.711 8.077 1 U 1.587E+08 0.000E+00 a 0 644 647 645 381 123.281 4.656 8.347 1 U 1.951E+08 0.000E+00 a 0 7 10 8 382 124.856 4.649 8.105 1 U 1.385E+08 0.000E+00 a 0 364 354 365 386 123.117 4.546 8.824 1 U 8.875E+07 0.000E+00 a 0 18 0 19 389 121.421 4.503 8.246 1 U 2.169E+08 0.000E+00 a 0 72 75 73 390 120.456 4.501 7.962 1 U 8.018E+07 0.000E+00 a 0 587 574 588 391 118.171 4.497 8.466 1 U 8.989E+07 0.000E+00 a 0 236 0 237 393 122.724 4.630 8.333 1 U 2.771E+08 0.000E+00 a 0 351 354 352 394 119.736 4.409 7.752 1 U 6.939E+07 0.000E+00 a 0 395 398 396 395 117.094 4.415 8.442 1 U 2.429E+08 0.000E+00 a 0 61 64 62 396 122.348 4.397 7.573 1 U 3.965E+07 0.000E+00 a 0 451 398 452 397 119.893 4.404 8.236 1 U 1.585E+08 0.000E+00 a 0 42 45 43 398 121.855 4.365 8.476 1 U 5.733E+07 0.000E+00 a 0 160 163 161 402 123.098 4.321 8.827 1 U 4.072E+07 0.000E+00 a 0 18 21 19 403 119.807 4.321 8.179 1 U 1.831E+08 0.000E+00 a 0 659 662 660 404 118.175 4.297 8.465 1 U 1.830E+08 0.000E+00 a 0 236 239 237 406 109.897 4.320 8.366 1 U 1.841E+08 0.000E+00 a 0 678 662 679 408 115.627 4.267 7.853 1 U 1.539E+08 0.000E+00 a 0 521 524 522 409 112.993 4.277 7.726 1 U 1.810E+08 0.000E+00 a 0 311 314 312 410 124.867 4.257 8.102 1 U 8.326E+07 0.000E+00 a 0 364 367 365 411 123.278 4.259 8.346 1 U 4.303E+08 0.000E+00 a 0 7 14 8 412 120.281 4.246 8.722 1 U 1.263E+08 0.000E+00 a 0 472 475 473 413 119.416 4.247 7.343 1 U 5.542E+07 0.000E+00 a 0 322 314 323 414 117.364 4.250 8.006 1 U 1.246E+08 0.000E+00 a 0 337 340 338 415 115.857 4.240 8.352 1 U 6.076E+07 0.000E+00 a 0 289 0 290 416 114.897 4.252 8.349 1 U 3.397E+08 0.000E+00 a 0 374 377 375 419 107.394 4.248 7.800 1 U 1.137E+08 0.000E+00 a 0 543 524 544 420 121.821 4.226 7.996 1 U 2.657E+08 0.000E+00 a 0 128 131 129 421 121.418 4.226 8.247 1 U 1.262E+08 0.000E+00 a 0 72 0 73 422 119.751 4.232 7.757 1 U 6.179E+07 0.000E+00 a 0 395 377 396 424 117.526 4.237 8.365 1 U 3.195E+08 0.000E+00 a 0 253 258 254 426 119.907 4.207 8.232 1 U 1.314E+08 0.000E+00 a 0 42 0 43 430 124.685 4.176 7.860 1 U 1.116E+08 0.000E+00 a 0 685 688 686 431 122.736 4.184 7.978 1 U 3.002E+08 0.000E+00 a 0 267 270 268 432 121.068 4.165 7.949 1 U 2.771E+08 0.000E+00 a 0 604 607 605 433 116.034 4.176 7.635 1 U 8.932E+07 0.000E+00 a 0 626 607 627 434 124.034 4.144 7.947 1 U 1.931E+08 0.000E+00 a 0 511 514 512 437 121.862 4.143 8.475 1 U 1.185E+08 0.000E+00 a 0 160 0 161 438 115.509 4.143 7.743 1 U 6.696E+07 0.000E+00 a 0 417 420 418 439 122.317 4.082 7.570 1 U 5.148E+07 0.000E+00 a 0 451 437 452 443 117.986 4.081 8.269 1 U 1.424E+08 0.000E+00 a 0 434 437 435 444 117.809 4.099 8.018 1 U 9.672E+07 0.000E+00 a 0 485 437 486 445 120.464 4.065 7.963 1 U 3.454E+08 0.000E+00 a 0 587 590 588 449 121.427 4.015 8.246 1 U 1.504E+08 0.000E+00 a 0 72 0 73 450 121.335 4.009 8.397 1 U 3.098E+08 0.000E+00 a 0 214 217 215 451 120.542 4.004 8.455 1 U 1.787E+08 0.000E+00 a 0 182 185 183 452 119.726 4.020 7.755 1 U 8.212E+07 0.000E+00 a 0 395 393 396 453 119.174 4.020 8.021 1 U 2.265E+08 0.000E+00 a 0 138 141 139 455 115.862 4.004 8.352 1 U 1.085E+08 0.000E+00 a 0 289 292 290 456 110.373 4.010 8.600 1 U 2.332E+08 0.000E+00 a 0 388 393 389 457 107.905 4.007 7.823 1 U 7.756E+07 0.000E+00 a 0 0 0 0 458 119.903 3.977 8.234 1 U 2.499E+08 0.000E+00 a 0 42 40 43 459 119.859 3.975 8.180 1 U 4.842E+07 0.000E+00 a 0 0 0 0 460 119.838 3.990 8.078 1 U 1.282E+08 0.000E+00 a 0 644 629 645 462 116.031 3.985 7.634 1 U 9.648E+07 0.000E+00 a 0 626 629 627 463 109.996 3.974 8.506 1 U 1.885E+08 0.000E+00 a 0 35 40 36 465 107.393 3.981 7.801 1 U 5.385E+08 0.000E+00 a 0 543 548 544 466 124.691 3.956 7.862 1 U 2.048E+08 0.000E+00 a 0 685 683 686 467 121.819 3.963 7.995 1 U 1.593E+08 0.000E+00 a 0 128 105 129 469 118.827 3.950 8.102 1 U 3.375E+08 0.000E+00 a 0 102 105 103 470 115.617 3.955 7.852 1 U 6.398E+07 0.000E+00 a 0 521 488 522 471 110.252 3.951 8.451 1 U 6.623E+07 0.000E+00 a 0 0 0 0 472 109.894 3.957 8.369 1 U 4.476E+08 0.000E+00 a 0 678 683 679 473 124.025 3.932 7.948 1 U 6.738E+07 0.000E+00 a 0 511 488 512 474 117.814 3.931 8.017 1 U 1.422E+08 0.000E+00 a 0 485 488 486 476 121.882 3.905 8.599 1 U 2.154E+08 0.000E+00 a 0 195 198 196 477 117.099 3.899 8.442 1 U 1.107E+08 0.000E+00 a 0 61 68 62 478 115.517 3.851 7.746 1 U 5.047E+07 0.000E+00 a 0 417 0 418 479 121.068 3.807 7.949 1 U 7.530E+07 0.000E+00 a 0 604 553 605 480 119.376 3.803 7.344 1 U 3.449E+07 0.000E+00 a 0 0 0 0 481 112.989 3.802 7.725 1 U 2.172E+08 0.000E+00 a 0 311 316 312 482 122.743 3.769 7.977 1 U 5.635E+07 0.000E+00 a 0 267 256 268 483 120.552 3.751 8.113 1 U 2.691E+07 0.000E+00 a 0 0 0 0 484 117.526 3.764 8.366 1 U 1.470E+08 0.000E+00 a 0 253 256 254 486 124.032 3.632 7.947 1 U 7.946E+07 0.000E+00 a 0 511 454 512 487 122.353 3.630 7.569 1 U 6.857E+07 0.000E+00 a 0 451 454 452 488 120.283 3.631 8.723 1 U 4.163E+07 0.000E+00 a 0 472 454 473 489 117.814 3.630 8.020 1 U 2.990E+07 0.000E+00 a 0 485 454 486 490 119.023 3.523 8.029 1 U 8.795E+07 0.000E+00 a 0 550 584 551 491 107.392 3.509 7.803 1 U 4.219E+07 0.000E+00 a 0 543 584 544 492 121.358 3.376 8.399 1 U 3.101E+07 0.000E+00 a 0 214 243 215 494 117.528 3.385 8.364 1 U 2.133E+08 0.000E+00 a 0 253 243 254 497 119.042 3.246 8.030 1 U 8.227E+07 0.000E+00 a 0 550 583 551 498 118.808 3.223 8.102 1 U 4.221E+07 0.000E+00 a 0 102 115 103 499 117.810 3.126 8.018 1 U 1.400E+08 0.000E+00 a 0 485 500 486 500 120.277 3.117 8.723 1 U 1.278E+08 0.000E+00 a 0 472 478 473 503 119.416 2.971 7.338 1 U 1.091E+08 0.000E+00 a 0 322 327 323 506 121.422 2.834 8.246 1 U 4.669E+08 0.000E+00 a 0 72 77 73 508 119.422 2.823 7.337 1 U 1.435E+08 0.000E+00 a 0 322 328 323 510 119.811 2.792 8.178 1 U 6.307E+07 0.000E+00 a 0 659 649 660 511 119.824 2.779 8.074 1 U 1.657E+08 0.000E+00 a 0 644 649 645 516 118.831 2.767 8.102 1 U 4.714E+07 0.000E+00 a 0 102 0 103 519 124.856 2.751 8.107 1 U 7.046E+07 0.000E+00 a 0 364 358 365 520 123.278 2.753 8.346 1 U 3.617E+08 0.000E+00 a 0 7 0 8 521 122.731 2.756 8.333 1 U 2.929E+08 0.000E+00 a 0 351 358 352 522 121.890 2.757 8.599 1 U 2.082E+08 0.000E+00 a 0 195 0 196 523 119.181 2.730 8.018 1 U 3.075E+07 0.000E+00 a 0 138 0 139 526 120.464 2.671 7.963 1 U 3.308E+08 0.000E+00 a 0 587 596 588 532 119.815 2.400 8.178 1 U 1.271E+08 0.000E+00 a 0 659 668 660 534 109.904 2.401 8.368 1 U 2.995E+07 0.000E+00 a 0 678 668 679 535 120.278 2.375 8.721 1 U 9.984E+07 0.000E+00 a 0 472 477 473 536 119.890 2.374 8.232 1 U 1.624E+08 0.000E+00 a 0 42 51 43 537 117.996 2.368 8.267 1 U 2.125E+08 0.000E+00 a 0 434 445 435 538 117.820 2.371 8.016 1 U 9.684E+07 0.000E+00 a 0 485 477 486 543 121.410 2.331 8.247 1 U 5.233E+07 0.000E+00 a 0 72 94 73 544 120.465 2.341 7.963 1 U 4.879E+08 0.000E+00 a 0 587 592 588 547 124.684 2.271 7.861 1 U 5.862E+07 0.000E+00 a 0 685 696 686 550 121.334 2.201 8.396 1 U 3.288E+08 0.000E+00 a 0 214 219 215 551 118.176 2.205 8.466 1 U 1.595E+08 0.000E+00 a 0 236 219 237 552 109.913 2.191 8.369 1 U 3.334E+07 0.000E+00 a 0 678 0 679 556 120.467 2.173 7.964 1 U 2.448E+08 0.000E+00 a 0 587 593 588 557 120.275 2.168 8.722 1 U 1.814E+08 0.000E+00 a 0 472 0 473 559 115.505 2.170 7.737 1 U 5.098E+07 0.000E+00 a 0 417 428 418 561 122.343 2.153 7.572 1 U 2.348E+08 0.000E+00 a 0 451 456 452 562 119.890 2.138 8.235 1 U 3.217E+08 0.000E+00 a 0 42 47 43 565 117.086 2.129 8.445 1 U 3.851E+07 0.000E+00 a 0 61 47 62 568 119.818 2.089 8.078 1 U 9.634E+07 0.000E+00 a 0 644 631 645 569 117.999 2.099 8.268 1 U 3.073E+08 0.000E+00 a 0 434 439 435 570 116.029 2.088 7.633 1 U 1.232E+08 0.000E+00 a 0 626 631 627 571 121.885 2.076 8.599 1 U 5.045E+08 0.000E+00 a 0 195 202 196 573 119.812 2.033 8.179 1 U 2.303E+08 0.000E+00 a 0 659 664 660 575 109.905 2.033 8.366 1 U 3.408E+07 0.000E+00 a 0 678 664 679 576 121.069 2.001 7.950 1 U 1.499E+08 0.000E+00 a 0 604 0 605 577 115.510 1.999 7.742 1 U 1.127E+08 0.000E+00 a 0 417 424 418 578 123.106 1.991 8.825 1 U 4.772E+07 0.000E+00 a 0 18 25 19 581 121.854 1.959 8.473 1 U 5.051E+07 0.000E+00 a 0 160 165 161 582 124.699 1.927 7.862 1 U 1.322E+08 0.000E+00 a 0 685 692 686 583 121.823 1.928 7.996 1 U 3.641E+08 0.000E+00 a 0 128 107 129 584 118.826 1.933 8.102 1 U 6.938E+08 0.000E+00 a 0 102 107 103 586 124.032 1.905 7.947 1 U 2.365E+08 0.000E+00 a 0 511 492 512 587 122.989 1.912 7.748 1 U 5.631E+07 0.000E+00 a 0 0 0 0 588 121.425 1.893 8.246 1 U 1.718E+08 0.000E+00 a 0 72 0 73 589 120.542 1.899 8.456 1 U 2.552E+08 0.000E+00 a 0 182 187 183 590 117.813 1.909 8.018 1 U 4.535E+08 0.000E+00 a 0 485 492 486 593 118.171 1.815 8.466 1 U 3.539E+07 0.000E+00 a 0 236 296 237 594 117.525 1.754 8.364 1 U 4.080E+07 0.000E+00 a 0 253 272 254 596 115.625 1.820 7.853 1 U 3.393E+08 0.000E+00 a 0 521 528 522 597 107.394 1.806 7.802 1 U 1.012E+08 0.000E+00 a 0 543 528 544 598 115.861 1.804 8.351 1 U 3.297E+08 0.000E+00 a 0 289 296 290 599 112.990 1.788 7.726 1 U 1.056E+08 0.000E+00 a 0 311 296 312 600 121.071 1.751 7.949 1 U 3.724E+08 0.000E+00 a 0 604 611 605 601 119.890 1.761 8.235 1 U 6.746E+07 0.000E+00 a 0 42 91 43 602 119.137 1.770 8.023 1 U 4.189E+08 0.000E+00 a 0 138 145 139 603 116.030 1.763 7.632 1 U 6.745E+07 0.000E+00 a 0 626 611 627 604 122.731 1.747 7.978 1 U 4.352E+08 0.000E+00 a 0 267 272 268 605 119.724 1.735 7.754 1 U 1.991E+08 0.000E+00 a 0 395 402 396 606 122.339 1.718 7.571 1 U 1.371E+08 0.000E+00 a 0 451 465 452 608 121.822 1.701 7.996 1 U 1.498E+08 0.000E+00 a 0 128 111 129 610 120.536 1.705 8.455 1 U 1.861E+08 0.000E+00 a 0 182 111 183 611 120.276 1.715 8.723 1 U 6.701E+07 0.000E+00 a 0 472 465 473 612 118.825 1.708 8.102 1 U 2.305E+08 0.000E+00 a 0 102 111 103 613 118.001 1.709 8.266 1 U 3.437E+07 0.000E+00 a 0 434 465 435 614 115.519 1.716 7.745 1 U 4.879E+07 0.000E+00 a 0 417 402 418 616 121.867 1.620 8.476 1 U 9.527E+07 0.000E+00 a 0 160 169 161 617 120.529 1.590 8.114 1 U 8.732E+07 0.000E+00 a 0 0 0 0 618 117.804 1.610 8.019 1 U 1.122E+08 0.000E+00 a 0 485 496 486 620 116.048 1.597 7.635 1 U 5.570E+07 0.000E+00 a 0 626 613 627 621 107.388 1.611 7.801 1 U 8.963E+07 0.000E+00 a 0 543 530 544 623 115.623 1.577 7.854 1 U 2.715E+08 0.000E+00 a 0 521 530 522 625 124.035 1.557 7.947 1 U 4.464E+08 0.000E+00 a 0 511 515 512 627 122.715 1.517 8.333 1 U 6.970E+07 0.000E+00 a 0 351 0 352 629 121.822 1.511 7.996 1 U 6.803E+08 0.000E+00 a 0 128 132 129 630 119.202 1.514 8.018 1 U 2.549E+08 0.000E+00 a 0 138 147 139 633 121.334 1.493 8.396 1 U 2.778E+08 0.000E+00 a 0 214 223 215 634 120.465 1.504 7.964 1 U 7.772E+07 0.000E+00 a 0 587 0 588 635 118.838 1.503 8.101 1 U 6.795E+07 0.000E+00 a 0 102 132 103 636 118.171 1.497 8.466 1 U 1.228E+08 0.000E+00 a 0 236 223 237 637 121.428 1.474 8.247 1 U 1.593E+08 0.000E+00 a 0 72 0 73 638 120.537 1.465 8.456 1 U 1.554E+08 0.000E+00 a 0 182 188 183 639 124.861 1.434 8.104 1 U 1.763E+08 0.000E+00 a 0 364 368 365 640 114.913 1.434 8.347 1 U 1.011E+08 0.000E+00 a 0 374 368 375 643 114.911 1.296 8.349 1 U 9.769E+07 0.000E+00 a 0 374 380 375 644 110.370 1.289 8.599 1 U 4.266E+07 0.000E+00 a 0 388 380 389 645 123.272 1.270 8.344 1 U 1.374E+08 0.000E+00 a 0 7 0 8 648 117.365 1.270 8.005 1 U 6.790E+07 0.000E+00 a 0 337 343 338 650 122.744 1.225 7.975 1 U 8.726E+07 0.000E+00 a 0 267 259 268 651 119.075 1.210 8.026 1 U 1.264E+08 0.000E+00 a 0 550 564 551 652 117.520 1.224 8.364 1 U 9.409E+07 0.000E+00 a 0 253 259 254 656 107.389 1.175 7.802 1 U 2.739E+07 0.000E+00 a 0 543 564 544 657 115.882 1.144 8.350 1 U 7.141E+07 0.000E+00 a 0 289 298 290 658 122.333 1.041 7.571 1 U 8.283E+07 0.000E+00 a 0 451 457 452 662 119.890 0.912 8.230 1 U 3.707E+07 0.000E+00 a 0 42 0 43 663 119.719 0.930 7.752 1 U 9.195E+07 0.000E+00 a 0 395 415 396 664 112.969 0.915 7.722 1 U 3.592E+07 0.000E+00 a 0 311 299 312 665 112.826 0.903 7.626 1 U 4.109E+07 0.000E+00 a 0 0 0 0 666 122.731 0.887 7.980 1 U 1.337E+08 0.000E+00 a 0 267 287 268 667 122.339 0.885 7.571 1 U 1.075E+08 0.000E+00 a 0 451 466 452 668 121.867 0.881 8.476 1 U 3.787E+07 0.000E+00 a 0 160 180 161 673 117.543 0.879 8.365 1 U 4.183E+07 0.000E+00 a 0 253 0 254 674 116.034 0.897 7.632 1 U 2.275E+08 0.000E+00 a 0 626 642 627 675 115.858 0.880 8.352 1 U 8.777E+07 0.000E+00 a 0 289 299 290 676 121.899 0.870 8.599 1 U 4.449E+07 0.000E+00 a 0 0 0 0 677 121.827 0.852 7.994 1 U 5.256E+07 0.000E+00 a 0 128 0 129 678 121.335 0.852 8.397 1 U 3.549E+08 0.000E+00 a 0 214 234 215 679 121.063 0.858 7.949 1 U 1.388E+08 0.000E+00 a 0 604 624 605 680 120.539 0.855 8.455 1 U 2.106E+08 0.000E+00 a 0 182 180 183 682 119.206 0.849 8.018 1 U 2.437E+08 0.000E+00 a 0 138 0 139 683 118.833 0.862 8.101 1 U 6.000E+07 0.000E+00 a 0 550 0 103 684 118.172 0.855 8.466 1 U 1.396E+08 0.000E+00 a 0 236 180 237 686 121.421 0.847 8.247 1 U 1.084E+08 0.000E+00 a 0 72 0 73 690 124.033 0.789 7.948 1 U 6.603E+07 0.000E+00 a 0 511 541 512 691 120.273 0.774 8.722 1 U 1.061E+08 0.000E+00 a 0 472 0 473 692 117.809 0.785 8.017 1 U 3.357E+07 0.000E+00 a 0 485 0 486 694 115.620 0.762 7.853 1 U 1.988E+08 0.000E+00 a 0 521 541 522 695 107.419 0.763 7.800 1 U 6.778E+07 0.000E+00 a 0 543 541 544 696 115.865 0.627 8.349 1 U 8.930E+07 0.000E+00 a 0 289 300 290 697 113.003 0.610 7.721 1 U 3.412E+07 0.000E+00 a 0 311 300 312 700 112.970 1.181 7.726 1 U 4.761E+07 0.000E+00 a 0 311 298 312 701 116.032 8.078 7.634 1 U 9.855E+07 0.000E+00 a 0 626 645 627 705 122.352 0.778 7.572 1 U 9.110E+07 0.000E+00 a 0 451 0 452 708 121.790 3.247 7.991 1 U 2.234E+07 0.000E+00 a 0 128 115 129 709 121.091 1.573 7.944 1 U 1.496E+08 0.000E+00 a 0 604 613 605 712 120.470 2.848 7.963 1 U 2.204E+08 0.000E+00 a 0 587 597 588 714 119.833 4.181 8.076 1 U 5.019E+07 0.000E+00 a 0 644 607 645 715 118.830 2.095 8.102 1 U 2.929E+08 0.000E+00 a 0 102 0 103 716 119.813 3.976 8.180 1 U 4.673E+07 0.000E+00 a 0 659 629 660 717 119.813 1.738 8.180 1 U 2.524E+07 0.000E+00 a 0 659 611 660 718 119.890 2.012 8.235 1 U 2.023E+08 0.000E+00 a 0 42 48 43 721 117.997 0.899 8.265 1 U 2.314E+07 0.000E+00 a 0 434 466 435 727 118.206 7.048 8.464 1 U 2.174E+07 0.000E+00 a 0 236 250 237 730 118.169 3.387 8.462 1 U 4.419E+08 0.000E+00 a 0 236 243 237 731 117.110 2.007 8.445 1 U 3.355E+07 0.000E+00 a 0 61 48 62 733 120.300 7.093 8.717 1 U 1.949E+07 0.000E+00 a 0 472 0 473 734 120.277 0.934 8.724 1 U 4.529E+07 0.000E+00 a 0 472 466 473 740 123.120 3.928 8.821 1 U 1.910E+07 0.000E+00 a 0 18 40 19 741 123.120 2.300 8.824 1 U 1.805E+07 0.000E+00 a 0 18 29 19 748 121.840 2.208 8.478 1 U 2.576E+07 0.000E+00 a 0 160 219 161 753 119.074 8.031 8.031 1 U 1.496E+09 0.000E+00 a 0 550 551 551 755 119.111 0.835 8.024 1 U 2.003E+08 0.000E+00 a 0 550 624 551 756 119.824 2.871 8.076 1 U 1.322E+08 0.000E+00 a 0 644 650 645 757 122.724 0.864 8.333 1 U 2.386E+07 0.000E+00 a 0 351 0 352 758 122.724 4.464 8.328 1 U 2.598E+08 0.000E+00 a 0 351 0 352 760 118.171 7.973 8.466 1 U 3.858E+07 0.000E+00 a 0 0 268 237 761 121.335 7.968 8.399 1 U 2.011E+08 0.000E+00 a 0 0 0 215 763 117.384 2.849 8.012 1 U 2.621E+07 0.000E+00 a 0 337 328 338 765 122.747 3.899 8.335 1 U 1.210E+08 0.000E+00 a 0 0 0 352 766 114.811 2.729 8.356 1 U 2.346E+07 0.000E+00 a 0 374 358 375 767 117.812 4.220 8.020 1 U 8.712E+07 0.000E+00 a 0 485 475 486 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 10 ppm . . . 4.7 . . 34189 1 2 . . H 1 H . . 10 ppm . . . 4.7 . . 34189 1 3 . . C 13 H . . 75 ppm . . . 40 . . 34189 1 stop_ save_