data_27689 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27689 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Vibrio cholerae DciA 1-111 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-12 _Entry.Accession_date 2018-11-12 _Entry.Last_release_date 2018-11-12 _Entry.Original_release_date 2018-11-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Jessica Andreani . . . . 27689 2 Francoise Ochsenbein . . . . 27689 3 Sophie Quevillon-Cheruel . . . . 27689 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for Integrative Biology of the Cell (I2BC) France' . 27689 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27689 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 321 27689 '15N chemical shifts' 107 27689 '1H chemical shifts' 368 27689 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 3 . . 2022-03-16 2018-11-12 update BMRB 'update entry citation' 27689 2 . . 2021-06-16 2018-11-12 update author 'update entry citation' 27689 1 . . 2021-05-19 2018-11-12 original author 'original release' 27689 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27689 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34107018 _Citation.DOI 10.1093/nar/gkab463 _Citation.Full_citation . _Citation.Title ; Study of the DnaB:DciA interplay reveals insights into the primary mode of loading of the bacterial replicative helicase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6569 _Citation.Page_last 6586 _Citation.Year 2021 _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 Stephanie Marsin . . . . 27689 1 2 Yazid Adam . . . . 27689 1 3 Claire Cargemel . . . . 27689 1 4 Jessica Andreani . . . . 27689 1 5 Sonia Baconnais . . . . 27689 1 6 Pierre Legrand . . . . 27689 1 7 Ines 'Gallay-Li de la Sierra' . . . . 27689 1 8 Adeline Humbert . . . . 27689 1 9 Magali Aumont-Nicaise . . . . 27689 1 10 Christophe Velours . . . . 27689 1 11 Francoise Ochsenbein . . . . 27689 1 12 Dominique Durand . . . . 27689 1 13 Eric 'Le Cam' . . . . 27689 1 14 Helene Walbott . . . . 27689 1 15 Christophe Possoz . . . . 27689 1 16 Sophie Quevillon-Cheruel . . . . 27689 1 17 Jean-Luc Ferat . . . . 27689 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27689 _Assembly.ID 1 _Assembly.Name 'DciA monomer' _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 'DciA monomer' 1 $DciA A . yes native no no . . . 27689 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DciA _Entity.Sf_category entity _Entity.Sf_framecode DciA _Entity.Entry_ID 27689 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DciA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHRDHRPTATDELIQ ASKLKQIQEHAKAILLINRQ LQDILPKGLKTQVRAANVRG GNLVLEAASAALKMKVDYER LHILTQLRQNGFGHLISIEV RVNPELYRQSKITSEDA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 MET . 27689 1 2 2 HIS . 27689 1 3 3 HIS . 27689 1 4 4 HIS . 27689 1 5 5 HIS . 27689 1 6 6 HIS . 27689 1 7 7 HIS . 27689 1 8 8 ARG . 27689 1 9 9 ASP . 27689 1 10 10 HIS . 27689 1 11 11 ARG . 27689 1 12 12 PRO . 27689 1 13 13 THR . 27689 1 14 14 ALA . 27689 1 15 15 THR . 27689 1 16 16 ASP . 27689 1 17 17 GLU . 27689 1 18 18 LEU . 27689 1 19 19 ILE . 27689 1 20 20 GLN . 27689 1 21 21 ALA . 27689 1 22 22 SER . 27689 1 23 23 LYS . 27689 1 24 24 LEU . 27689 1 25 25 LYS . 27689 1 26 26 GLN . 27689 1 27 27 ILE . 27689 1 28 28 GLN . 27689 1 29 29 GLU . 27689 1 30 30 HIS . 27689 1 31 31 ALA . 27689 1 32 32 LYS . 27689 1 33 33 ALA . 27689 1 34 34 ILE . 27689 1 35 35 LEU . 27689 1 36 36 LEU . 27689 1 37 37 ILE . 27689 1 38 38 ASN . 27689 1 39 39 ARG . 27689 1 40 40 GLN . 27689 1 41 41 LEU . 27689 1 42 42 GLN . 27689 1 43 43 ASP . 27689 1 44 44 ILE . 27689 1 45 45 LEU . 27689 1 46 46 PRO . 27689 1 47 47 LYS . 27689 1 48 48 GLY . 27689 1 49 49 LEU . 27689 1 50 50 LYS . 27689 1 51 51 THR . 27689 1 52 52 GLN . 27689 1 53 53 VAL . 27689 1 54 54 ARG . 27689 1 55 55 ALA . 27689 1 56 56 ALA . 27689 1 57 57 ASN . 27689 1 58 58 VAL . 27689 1 59 59 ARG . 27689 1 60 60 GLY . 27689 1 61 61 GLY . 27689 1 62 62 ASN . 27689 1 63 63 LEU . 27689 1 64 64 VAL . 27689 1 65 65 LEU . 27689 1 66 66 GLU . 27689 1 67 67 ALA . 27689 1 68 68 ALA . 27689 1 69 69 SER . 27689 1 70 70 ALA . 27689 1 71 71 ALA . 27689 1 72 72 LEU . 27689 1 73 73 LYS . 27689 1 74 74 MET . 27689 1 75 75 LYS . 27689 1 76 76 VAL . 27689 1 77 77 ASP . 27689 1 78 78 TYR . 27689 1 79 79 GLU . 27689 1 80 80 ARG . 27689 1 81 81 LEU . 27689 1 82 82 HIS . 27689 1 83 83 ILE . 27689 1 84 84 LEU . 27689 1 85 85 THR . 27689 1 86 86 GLN . 27689 1 87 87 LEU . 27689 1 88 88 ARG . 27689 1 89 89 GLN . 27689 1 90 90 ASN . 27689 1 91 91 GLY . 27689 1 92 92 PHE . 27689 1 93 93 GLY . 27689 1 94 94 HIS . 27689 1 95 95 LEU . 27689 1 96 96 ILE . 27689 1 97 97 SER . 27689 1 98 98 ILE . 27689 1 99 99 GLU . 27689 1 100 100 VAL . 27689 1 101 101 ARG . 27689 1 102 102 VAL . 27689 1 103 103 ASN . 27689 1 104 104 PRO . 27689 1 105 105 GLU . 27689 1 106 106 LEU . 27689 1 107 107 TYR . 27689 1 108 108 ARG . 27689 1 109 109 GLN . 27689 1 110 110 SER . 27689 1 111 111 LYS . 27689 1 112 112 ILE . 27689 1 113 113 THR . 27689 1 114 114 SER . 27689 1 115 115 GLU . 27689 1 116 116 ASP . 27689 1 117 117 ALA . 27689 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27689 1 . HIS 2 2 27689 1 . HIS 3 3 27689 1 . HIS 4 4 27689 1 . HIS 5 5 27689 1 . HIS 6 6 27689 1 . HIS 7 7 27689 1 . ARG 8 8 27689 1 . ASP 9 9 27689 1 . HIS 10 10 27689 1 . ARG 11 11 27689 1 . PRO 12 12 27689 1 . THR 13 13 27689 1 . ALA 14 14 27689 1 . THR 15 15 27689 1 . ASP 16 16 27689 1 . GLU 17 17 27689 1 . LEU 18 18 27689 1 . ILE 19 19 27689 1 . GLN 20 20 27689 1 . ALA 21 21 27689 1 . SER 22 22 27689 1 . LYS 23 23 27689 1 . LEU 24 24 27689 1 . LYS 25 25 27689 1 . GLN 26 26 27689 1 . ILE 27 27 27689 1 . GLN 28 28 27689 1 . GLU 29 29 27689 1 . HIS 30 30 27689 1 . ALA 31 31 27689 1 . LYS 32 32 27689 1 . ALA 33 33 27689 1 . ILE 34 34 27689 1 . LEU 35 35 27689 1 . LEU 36 36 27689 1 . ILE 37 37 27689 1 . ASN 38 38 27689 1 . ARG 39 39 27689 1 . GLN 40 40 27689 1 . LEU 41 41 27689 1 . GLN 42 42 27689 1 . ASP 43 43 27689 1 . ILE 44 44 27689 1 . LEU 45 45 27689 1 . PRO 46 46 27689 1 . LYS 47 47 27689 1 . GLY 48 48 27689 1 . LEU 49 49 27689 1 . LYS 50 50 27689 1 . THR 51 51 27689 1 . GLN 52 52 27689 1 . VAL 53 53 27689 1 . ARG 54 54 27689 1 . ALA 55 55 27689 1 . ALA 56 56 27689 1 . ASN 57 57 27689 1 . VAL 58 58 27689 1 . ARG 59 59 27689 1 . GLY 60 60 27689 1 . GLY 61 61 27689 1 . ASN 62 62 27689 1 . LEU 63 63 27689 1 . VAL 64 64 27689 1 . LEU 65 65 27689 1 . GLU 66 66 27689 1 . ALA 67 67 27689 1 . ALA 68 68 27689 1 . SER 69 69 27689 1 . ALA 70 70 27689 1 . ALA 71 71 27689 1 . LEU 72 72 27689 1 . LYS 73 73 27689 1 . MET 74 74 27689 1 . LYS 75 75 27689 1 . VAL 76 76 27689 1 . ASP 77 77 27689 1 . TYR 78 78 27689 1 . GLU 79 79 27689 1 . ARG 80 80 27689 1 . LEU 81 81 27689 1 . HIS 82 82 27689 1 . ILE 83 83 27689 1 . LEU 84 84 27689 1 . THR 85 85 27689 1 . GLN 86 86 27689 1 . LEU 87 87 27689 1 . ARG 88 88 27689 1 . GLN 89 89 27689 1 . ASN 90 90 27689 1 . GLY 91 91 27689 1 . PHE 92 92 27689 1 . GLY 93 93 27689 1 . HIS 94 94 27689 1 . LEU 95 95 27689 1 . ILE 96 96 27689 1 . SER 97 97 27689 1 . ILE 98 98 27689 1 . GLU 99 99 27689 1 . VAL 100 100 27689 1 . ARG 101 101 27689 1 . VAL 102 102 27689 1 . ASN 103 103 27689 1 . PRO 104 104 27689 1 . GLU 105 105 27689 1 . LEU 106 106 27689 1 . TYR 107 107 27689 1 . ARG 108 108 27689 1 . GLN 109 109 27689 1 . SER 110 110 27689 1 . LYS 111 111 27689 1 . ILE 112 112 27689 1 . THR 113 113 27689 1 . SER 114 114 27689 1 . GLU 115 115 27689 1 . ASP 116 116 27689 1 . ALA 117 117 27689 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27689 _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 $DciA . 666 organism . 'Vibrio cholerae' 'V. cholerae' . . Bacteria Eubacteria Vibrio cholerae . . . . . . . . . . . . . 27689 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 27689 _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 $DciA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET28 . . . 27689 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27689 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DciA '[U-100% 13C; U-100% 15N]' . . 1 $DciA . . 0.9 . . mM . . . . 27689 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 27689 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 27689 1 4 EDTA 'natural abundance' . . . . . . 2 . . uM . . . . 27689 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27689 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27689 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 27689 _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 5.8 . pH 27689 1 pressure 1 . atm 27689 1 temperature 293 . K 27689 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27689 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27689 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27689 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27689 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27689 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27689 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27689 _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 700 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 27689 _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 spectrometer_1 Bruker Avance . 700 . . . 27689 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 27689 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 9 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 10 '2D 1H-15N SOFAST HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27689 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27689 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27689 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27689 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27689 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27689 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27689 1 2 '3D 1H-15N NOESY' . . . 27689 1 3 '3D 1H-15N TOCSY' . . . 27689 1 4 '3D HBHA(CO)NH' . . . 27689 1 5 '3D HNCO' . . . 27689 1 6 '3D HNCA' . . . 27689 1 7 '3D HN(CO)CA' . . . 27689 1 8 '3D CBCA(CO)NH' . . . 27689 1 9 '3D HN(CA)CO' . . . 27689 1 10 '2D 1H-15N SOFAST HMQC' . . . 27689 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 HIS C C 13 174.762 0.06 . 1 . . . . . 7 H CO . 27689 1 2 . 1 . 1 7 7 HIS CA C 13 56.134 0.13 . 1 . . . . . 7 H CA . 27689 1 3 . 1 . 1 7 7 HIS CB C 13 29.758 0.22 . 1 . . . . . 7 H CB . 27689 1 4 . 1 . 1 8 8 ARG H H 1 8.571 0.01 . 1 . . . . . 8 R HN . 27689 1 5 . 1 . 1 8 8 ARG HA H 1 4.312 0.04 . 1 . . . . . 8 R HA . 27689 1 6 . 1 . 1 8 8 ARG HB2 H 1 1.768 0.04 . 2 . . . . . 8 R HB . 27689 1 7 . 1 . 1 8 8 ARG HB3 H 1 1.768 0.04 . 2 . . . . . 8 R HB . 27689 1 8 . 1 . 1 8 8 ARG C C 13 175.769 0.06 . 1 . . . . . 8 R CO . 27689 1 9 . 1 . 1 8 8 ARG CA C 13 56.322 0.13 . 1 . . . . . 8 R CA . 27689 1 10 . 1 . 1 8 8 ARG CB C 13 30.953 0.22 . 1 . . . . . 8 R CB . 27689 1 11 . 1 . 1 8 8 ARG N N 15 123.119 0.04 . 1 . . . . . 8 R N . 27689 1 12 . 1 . 1 9 9 ASP H H 1 8.481 0.01 . 1 . . . . . 9 D HN . 27689 1 13 . 1 . 1 9 9 ASP HA H 1 4.556 0.04 . 1 . . . . . 9 D HA . 27689 1 14 . 1 . 1 9 9 ASP HB2 H 1 2.649 0.04 . 2 . . . . . 9 D HB . 27689 1 15 . 1 . 1 9 9 ASP HB3 H 1 2.649 0.04 . 2 . . . . . 9 D HB . 27689 1 16 . 1 . 1 9 9 ASP C C 13 175.851 0.06 . 1 . . . . . 9 D CO . 27689 1 17 . 1 . 1 9 9 ASP CA C 13 54.380 0.13 . 1 . . . . . 9 D CA . 27689 1 18 . 1 . 1 9 9 ASP CB C 13 41.255 0.22 . 1 . . . . . 9 D CB . 27689 1 19 . 1 . 1 9 9 ASP N N 15 121.591 0.04 . 1 . . . . . 9 D N . 27689 1 20 . 1 . 1 10 10 HIS H H 1 8.431 0.01 . 1 . . . . . 10 H HN . 27689 1 21 . 1 . 1 10 10 HIS HA H 1 4.660 0.04 . 1 . . . . . 10 H HA . 27689 1 22 . 1 . 1 10 10 HIS HB2 H 1 3.197 0.04 . 2 . . . . . 10 H HB . 27689 1 23 . 1 . 1 10 10 HIS HB3 H 1 3.197 0.04 . 2 . . . . . 10 H HB . 27689 1 24 . 1 . 1 10 10 HIS C C 13 174.363 0.06 . 1 . . . . . 10 H CO . 27689 1 25 . 1 . 1 10 10 HIS CA C 13 55.398 0.13 . 1 . . . . . 10 H CA . 27689 1 26 . 1 . 1 10 10 HIS CB C 13 29.546 0.22 . 1 . . . . . 10 H CB . 27689 1 27 . 1 . 1 10 10 HIS N N 15 119.094 0.04 . 1 . . . . . 10 H N . 27689 1 28 . 1 . 1 11 11 ARG H H 1 8.420 0.01 . 1 . . . . . 11 R HN . 27689 1 29 . 1 . 1 11 11 ARG HA H 1 4.607 0.04 . 1 . . . . . 11 R HA . 27689 1 30 . 1 . 1 11 11 ARG HB2 H 1 1.738 0.04 . 2 . . . . . 11 R HB . 27689 1 31 . 1 . 1 11 11 ARG HB3 H 1 1.738 0.04 . 2 . . . . . 11 R HB . 27689 1 32 . 1 . 1 11 11 ARG C C 13 174.265 0.06 . 1 . . . . . 11 R CO . 27689 1 33 . 1 . 1 11 11 ARG CA C 13 54.231 0.13 . 1 . . . . . 11 R CA . 27689 1 34 . 1 . 1 11 11 ARG N N 15 124.272 0.04 . 1 . . . . . 11 R N . 27689 1 35 . 1 . 1 12 12 PRO HA H 1 4.526 0.04 . 1 . . . . . 12 P HA . 27689 1 36 . 1 . 1 12 12 PRO HB2 H 1 2.330 0.04 . 2 . . . . . 12 P HB . 27689 1 37 . 1 . 1 12 12 PRO HB3 H 1 2.330 0.04 . 2 . . . . . 12 P HB . 27689 1 38 . 1 . 1 12 12 PRO C C 13 177.154 0.06 . 1 . . . . . 12 P CO . 27689 1 39 . 1 . 1 12 12 PRO CA C 13 63.109 0.13 . 1 . . . . . 12 P CA . 27689 1 40 . 1 . 1 12 12 PRO CB C 13 32.233 0.22 . 1 . . . . . 12 P CB . 27689 1 41 . 1 . 1 13 13 THR H H 1 8.413 0.01 . 1 . . . . . 13 T HN . 27689 1 42 . 1 . 1 13 13 THR HA H 1 4.338 0.04 . 1 . . . . . 13 T HA . 27689 1 43 . 1 . 1 13 13 THR HB H 1 4.338 0.04 . 1 . . . . . 13 T HB . 27689 1 44 . 1 . 1 13 13 THR C C 13 174.684 0.06 . 1 . . . . . 13 T CO . 27689 1 45 . 1 . 1 13 13 THR CA C 13 61.764 0.13 . 1 . . . . . 13 T CA . 27689 1 46 . 1 . 1 13 13 THR CB C 13 70.136 0.22 . 1 . . . . . 13 T CB . 27689 1 47 . 1 . 1 13 13 THR N N 15 114.676 0.04 . 1 . . . . . 13 T N . 27689 1 48 . 1 . 1 14 14 ALA H H 1 8.515 0.01 . 1 . . . . . 14 A HN . 27689 1 49 . 1 . 1 14 14 ALA HA H 1 4.389 0.04 . 1 . . . . . 14 A HA . 27689 1 50 . 1 . 1 14 14 ALA HB1 H 1 1.466 0.04 . 1 . . . . . 14 A HB . 27689 1 51 . 1 . 1 14 14 ALA HB2 H 1 1.466 0.04 . 1 . . . . . 14 A HB . 27689 1 52 . 1 . 1 14 14 ALA HB3 H 1 1.466 0.04 . 1 . . . . . 14 A HB . 27689 1 53 . 1 . 1 14 14 ALA C C 13 178.564 0.06 . 1 . . . . . 14 A CO . 27689 1 54 . 1 . 1 14 14 ALA CA C 13 53.272 0.13 . 1 . . . . . 14 A CA . 27689 1 55 . 1 . 1 14 14 ALA CB C 13 19.353 0.22 . 1 . . . . . 14 A CB . 27689 1 56 . 1 . 1 14 14 ALA N N 15 126.127 0.04 . 1 . . . . . 14 A N . 27689 1 57 . 1 . 1 15 15 THR H H 1 8.103 0.01 . 1 . . . . . 15 T HN . 27689 1 58 . 1 . 1 15 15 THR HA H 1 4.251 0.04 . 1 . . . . . 15 T HA . 27689 1 59 . 1 . 1 15 15 THR HB H 1 4.251 0.04 . 1 . . . . . 15 T HB . 27689 1 60 . 1 . 1 15 15 THR C C 13 175.043 0.06 . 1 . . . . . 15 T CO . 27689 1 61 . 1 . 1 15 15 THR CA C 13 63.128 0.13 . 1 . . . . . 15 T CA . 27689 1 62 . 1 . 1 15 15 THR CB C 13 69.275 0.22 . 1 . . . . . 15 T CB . 27689 1 63 . 1 . 1 15 15 THR N N 15 113.127 0.04 . 1 . . . . . 15 T N . 27689 1 64 . 1 . 1 16 16 ASP H H 1 8.285 0.01 . 1 . . . . . 16 D HN . 27689 1 65 . 1 . 1 16 16 ASP HA H 1 4.518 0.04 . 1 . . . . . 16 D HA . 27689 1 66 . 1 . 1 16 16 ASP HB2 H 1 2.737 0.04 . 2 . . . . . 16 D HB . 27689 1 67 . 1 . 1 16 16 ASP HB3 H 1 2.737 0.04 . 2 . . . . . 16 D HB . 27689 1 68 . 1 . 1 16 16 ASP C C 13 177.476 0.06 . 1 . . . . . 16 D CO . 27689 1 69 . 1 . 1 16 16 ASP CA C 13 55.812 0.13 . 1 . . . . . 16 D CA . 27689 1 70 . 1 . 1 16 16 ASP CB C 13 40.860 0.22 . 1 . . . . . 16 D CB . 27689 1 71 . 1 . 1 16 16 ASP N N 15 122.197 0.04 . 1 . . . . . 16 D N . 27689 1 72 . 1 . 1 17 17 GLU H H 1 8.354 0.01 . 1 . . . . . 17 E HN . 27689 1 73 . 1 . 1 17 17 GLU HA H 1 4.191 0.04 . 1 . . . . . 17 E HA . 27689 1 74 . 1 . 1 17 17 GLU HB2 H 1 2.063 0.04 . 2 . . . . . 17 E HB . 27689 1 75 . 1 . 1 17 17 GLU HB3 H 1 2.063 0.04 . 2 . . . . . 17 E HB . 27689 1 76 . 1 . 1 17 17 GLU C C 13 177.940 0.06 . 1 . . . . . 17 E CO . 27689 1 77 . 1 . 1 17 17 GLU CA C 13 58.290 0.13 . 1 . . . . . 17 E CA . 27689 1 78 . 1 . 1 17 17 GLU CB C 13 29.844 0.22 . 1 . . . . . 17 E CB . 27689 1 79 . 1 . 1 17 17 GLU N N 15 120.717 0.04 . 1 . . . . . 17 E N . 27689 1 80 . 1 . 1 18 18 LEU H H 1 8.101 0.01 . 1 . . . . . 18 L HN . 27689 1 81 . 1 . 1 18 18 LEU HA H 1 4.261 0.04 . 1 . . . . . 18 L HA . 27689 1 82 . 1 . 1 18 18 LEU HB2 H 1 1.695 0.04 . 2 . . . . . 18 L HB . 27689 1 83 . 1 . 1 18 18 LEU HB3 H 1 1.695 0.04 . 2 . . . . . 18 L HB . 27689 1 84 . 1 . 1 18 18 LEU C C 13 179.055 0.06 . 1 . . . . . 18 L CO . 27689 1 85 . 1 . 1 18 18 LEU CA C 13 56.814 0.13 . 1 . . . . . 18 L CA . 27689 1 86 . 1 . 1 18 18 LEU CB C 13 41.877 0.22 . 1 . . . . . 18 L CB . 27689 1 87 . 1 . 1 18 18 LEU N N 15 122.087 0.04 . 1 . . . . . 18 L N . 27689 1 88 . 1 . 1 19 19 ILE H H 1 8.081 0.01 . 1 . . . . . 19 I HN . 27689 1 89 . 1 . 1 19 19 ILE HA H 1 3.968 0.04 . 1 . . . . . 19 I HA . 27689 1 90 . 1 . 1 19 19 ILE HB H 1 1.985 0.04 . 1 . . . . . 19 I HB . 27689 1 91 . 1 . 1 19 19 ILE C C 13 177.935 0.06 . 1 . . . . . 19 I CO . 27689 1 92 . 1 . 1 19 19 ILE CA C 13 63.019 0.13 . 1 . . . . . 19 I CA . 27689 1 93 . 1 . 1 19 19 ILE CB C 13 38.028 0.22 . 1 . . . . . 19 I CB . 27689 1 94 . 1 . 1 19 19 ILE N N 15 121.756 0.04 . 1 . . . . . 19 I N . 27689 1 95 . 1 . 1 20 20 GLN H H 1 8.323 0.01 . 1 . . . . . 20 Q HN . 27689 1 96 . 1 . 1 20 20 GLN HA H 1 4.206 0.04 . 1 . . . . . 20 Q HA . 27689 1 97 . 1 . 1 20 20 GLN HB2 H 1 2.134 0.04 . 2 . . . . . 20 Q HB . 27689 1 98 . 1 . 1 20 20 GLN HB3 H 1 2.134 0.04 . 2 . . . . . 20 Q HB . 27689 1 99 . 1 . 1 20 20 GLN C C 13 177.559 0.06 . 1 . . . . . 20 Q CO . 27689 1 100 . 1 . 1 20 20 GLN CA C 13 57.550 0.13 . 1 . . . . . 20 Q CA . 27689 1 101 . 1 . 1 20 20 GLN CB C 13 28.625 0.22 . 1 . . . . . 20 Q CB . 27689 1 102 . 1 . 1 20 20 GLN N N 15 121.914 0.04 . 1 . . . . . 20 Q N . 27689 1 103 . 1 . 1 21 21 ALA H H 1 8.295 0.01 . 1 . . . . . 21 A HN . 27689 1 104 . 1 . 1 21 21 ALA HA H 1 4.209 0.04 . 1 . . . . . 21 A HA . 27689 1 105 . 1 . 1 21 21 ALA HB1 H 1 1.474 0.04 . 1 . . . . . 21 A HB . 27689 1 106 . 1 . 1 21 21 ALA HB2 H 1 1.474 0.04 . 1 . . . . . 21 A HB . 27689 1 107 . 1 . 1 21 21 ALA HB3 H 1 1.474 0.04 . 1 . . . . . 21 A HB . 27689 1 108 . 1 . 1 21 21 ALA C C 13 179.938 0.06 . 1 . . . . . 21 A CO . 27689 1 109 . 1 . 1 21 21 ALA CA C 13 54.596 0.13 . 1 . . . . . 21 A CA . 27689 1 110 . 1 . 1 21 21 ALA CB C 13 18.690 0.22 . 1 . . . . . 21 A CB . 27689 1 111 . 1 . 1 21 21 ALA N N 15 123.197 0.04 . 1 . . . . . 21 A N . 27689 1 112 . 1 . 1 22 22 SER H H 1 8.239 0.01 . 1 . . . . . 22 S HN . 27689 1 113 . 1 . 1 22 22 SER HA H 1 4.323 0.04 . 1 . . . . . 22 S HA . 27689 1 114 . 1 . 1 22 22 SER HB2 H 1 4.015 0.04 . 2 . . . . . 22 S HB . 27689 1 115 . 1 . 1 22 22 SER HB3 H 1 4.015 0.04 . 2 . . . . . 22 S HB . 27689 1 116 . 1 . 1 22 22 SER C C 13 176.338 0.06 . 1 . . . . . 22 S CO . 27689 1 117 . 1 . 1 22 22 SER CA C 13 60.562 0.13 . 1 . . . . . 22 S CA . 27689 1 118 . 1 . 1 22 22 SER CB C 13 62.960 0.22 . 1 . . . . . 22 S CB . 27689 1 119 . 1 . 1 22 22 SER N N 15 114.633 0.04 . 1 . . . . . 22 S N . 27689 1 120 . 1 . 1 23 23 LYS H H 1 8.097 0.01 . 1 . . . . . 23 K HN . 27689 1 121 . 1 . 1 23 23 LYS HA H 1 4.208 0.04 . 1 . . . . . 23 K HA . 27689 1 122 . 1 . 1 23 23 LYS HB2 H 1 1.942 0.04 . 2 . . . . . 23 K HB . 27689 1 123 . 1 . 1 23 23 LYS HB3 H 1 1.942 0.04 . 2 . . . . . 23 K HB . 27689 1 124 . 1 . 1 23 23 LYS C C 13 178.391 0.06 . 1 . . . . . 23 K CO . 27689 1 125 . 1 . 1 23 23 LYS CA C 13 58.588 0.13 . 1 . . . . . 23 K CA . 27689 1 126 . 1 . 1 23 23 LYS CB C 13 32.404 0.22 . 1 . . . . . 23 K CB . 27689 1 127 . 1 . 1 23 23 LYS N N 15 123.424 0.04 . 1 . . . . . 23 K N . 27689 1 128 . 1 . 1 24 24 LEU H H 1 8.008 0.01 . 1 . . . . . 24 L HN . 27689 1 129 . 1 . 1 24 24 LEU HA H 1 4.184 0.04 . 1 . . . . . 24 L HA . 27689 1 130 . 1 . 1 24 24 LEU HB2 H 1 1.722 0.04 . 2 . . . . . 24 L HB . 27689 1 131 . 1 . 1 24 24 LEU HB3 H 1 1.722 0.04 . 2 . . . . . 24 L HB . 27689 1 132 . 1 . 1 24 24 LEU C C 13 178.892 0.06 . 1 . . . . . 24 L CO . 27689 1 133 . 1 . 1 24 24 LEU CA C 13 57.435 0.13 . 1 . . . . . 24 L CA . 27689 1 134 . 1 . 1 24 24 LEU CB C 13 41.685 0.22 . 1 . . . . . 24 L CB . 27689 1 135 . 1 . 1 24 24 LEU N N 15 120.149 0.04 . 1 . . . . . 24 L N . 27689 1 136 . 1 . 1 25 25 LYS H H 1 7.997 0.01 . 1 . . . . . 25 K HN . 27689 1 137 . 1 . 1 25 25 LYS HA H 1 4.175 0.04 . 1 . . . . . 25 K HA . 27689 1 138 . 1 . 1 25 25 LYS HB2 H 1 1.952 0.04 . 2 . . . . . 25 K HB . 27689 1 139 . 1 . 1 25 25 LYS HB3 H 1 1.952 0.04 . 2 . . . . . 25 K HB . 27689 1 140 . 1 . 1 25 25 LYS C C 13 178.344 0.06 . 1 . . . . . 25 K CO . 27689 1 141 . 1 . 1 25 25 LYS CA C 13 58.730 0.13 . 1 . . . . . 25 K CA . 27689 1 142 . 1 . 1 25 25 LYS CB C 13 32.479 0.22 . 1 . . . . . 25 K CB . 27689 1 143 . 1 . 1 25 25 LYS N N 15 119.935 0.04 . 1 . . . . . 25 K N . 27689 1 144 . 1 . 1 26 26 GLN H H 1 7.973 0.01 . 1 . . . . . 26 Q HN . 27689 1 145 . 1 . 1 26 26 GLN HA H 1 4.204 0.04 . 1 . . . . . 26 Q HA . 27689 1 146 . 1 . 1 26 26 GLN HB2 H 1 2.231 0.04 . 2 . . . . . 26 Q HB . 27689 1 147 . 1 . 1 26 26 GLN HB3 H 1 2.231 0.04 . 2 . . . . . 26 Q HB . 27689 1 148 . 1 . 1 26 26 GLN C C 13 178.663 0.06 . 1 . . . . . 26 Q CO . 27689 1 149 . 1 . 1 26 26 GLN CA C 13 58.576 0.13 . 1 . . . . . 26 Q CA . 27689 1 150 . 1 . 1 26 26 GLN CB C 13 28.653 0.22 . 1 . . . . . 26 Q CB . 27689 1 151 . 1 . 1 26 26 GLN N N 15 118.907 0.04 . 1 . . . . . 26 Q N . 27689 1 152 . 1 . 1 27 27 ILE H H 1 8.099 0.01 . 1 . . . . . 27 I HN . 27689 1 153 . 1 . 1 27 27 ILE HA H 1 3.927 0.04 . 1 . . . . . 27 I HA . 27689 1 154 . 1 . 1 27 27 ILE HB H 1 1.985 0.04 . 1 . . . . . 27 I HB . 27689 1 155 . 1 . 1 27 27 ILE C C 13 178.859 0.06 . 1 . . . . . 27 I CO . 27689 1 156 . 1 . 1 27 27 ILE CA C 13 64.529 0.13 . 1 . . . . . 27 I CA . 27689 1 157 . 1 . 1 27 27 ILE CB C 13 38.377 0.22 . 1 . . . . . 27 I CB . 27689 1 158 . 1 . 1 27 27 ILE N N 15 121.600 0.04 . 1 . . . . . 27 I N . 27689 1 159 . 1 . 1 28 28 GLN H H 1 8.332 0.01 . 1 . . . . . 28 Q HN . 27689 1 160 . 1 . 1 28 28 GLN HA H 1 4.233 0.04 . 1 . . . . . 28 Q HA . 27689 1 161 . 1 . 1 28 28 GLN HB2 H 1 2.182 0.04 . 2 . . . . . 28 Q HB . 27689 1 162 . 1 . 1 28 28 GLN HB3 H 1 2.182 0.04 . 2 . . . . . 28 Q HB . 27689 1 163 . 1 . 1 28 28 GLN C C 13 178.921 0.06 . 1 . . . . . 28 Q CO . 27689 1 164 . 1 . 1 28 28 GLN CA C 13 58.459 0.13 . 1 . . . . . 28 Q CA . 27689 1 165 . 1 . 1 28 28 GLN CB C 13 28.552 0.22 . 1 . . . . . 28 Q CB . 27689 1 166 . 1 . 1 28 28 GLN N N 15 121.321 0.04 . 1 . . . . . 28 Q N . 27689 1 167 . 1 . 1 29 29 GLU H H 1 8.635 0.01 . 1 . . . . . 29 E HN . 27689 1 168 . 1 . 1 29 29 GLU HA H 1 4.123 0.04 . 1 . . . . . 29 E HA . 27689 1 169 . 1 . 1 29 29 GLU HB2 H 1 2.149 0.04 . 2 . . . . . 29 E HB . 27689 1 170 . 1 . 1 29 29 GLU HB3 H 1 2.149 0.04 . 2 . . . . . 29 E HB . 27689 1 171 . 1 . 1 29 29 GLU C C 13 179.197 0.06 . 1 . . . . . 29 E CO . 27689 1 172 . 1 . 1 29 29 GLU CA C 13 59.014 0.13 . 1 . . . . . 29 E CA . 27689 1 173 . 1 . 1 29 29 GLU CB C 13 29.529 0.22 . 1 . . . . . 29 E CB . 27689 1 174 . 1 . 1 29 29 GLU N N 15 120.825 0.04 . 1 . . . . . 29 E N . 27689 1 175 . 1 . 1 30 30 HIS H H 1 8.414 0.01 . 1 . . . . . 30 H HN . 27689 1 176 . 1 . 1 30 30 HIS HA H 1 4.463 0.04 . 1 . . . . . 30 H HA . 27689 1 177 . 1 . 1 30 30 HIS C C 13 176.281 0.06 . 1 . . . . . 30 H CO . 27689 1 178 . 1 . 1 30 30 HIS CA C 13 59.296 0.13 . 1 . . . . . 30 H CA . 27689 1 179 . 1 . 1 30 30 HIS CB C 13 28.935 0.22 . 1 . . . . . 30 H CB . 27689 1 180 . 1 . 1 30 30 HIS N N 15 120.551 0.04 . 1 . . . . . 30 H N . 27689 1 181 . 1 . 1 31 31 ALA H H 1 8.174 0.01 . 1 . . . . . 31 A HN . 27689 1 182 . 1 . 1 31 31 ALA HA H 1 4.112 0.04 . 1 . . . . . 31 A HA . 27689 1 183 . 1 . 1 31 31 ALA HB1 H 1 1.587 0.04 . 1 . . . . . 31 A HB . 27689 1 184 . 1 . 1 31 31 ALA HB2 H 1 1.587 0.04 . 1 . . . . . 31 A HB . 27689 1 185 . 1 . 1 31 31 ALA HB3 H 1 1.587 0.04 . 1 . . . . . 31 A HB . 27689 1 186 . 1 . 1 31 31 ALA C C 13 180.656 0.06 . 1 . . . . . 31 A CO . 27689 1 187 . 1 . 1 31 31 ALA CA C 13 55.044 0.13 . 1 . . . . . 31 A CA . 27689 1 188 . 1 . 1 31 31 ALA CB C 13 18.333 0.22 . 1 . . . . . 31 A CB . 27689 1 189 . 1 . 1 31 31 ALA N N 15 121.255 0.04 . 1 . . . . . 31 A N . 27689 1 190 . 1 . 1 32 32 LYS H H 1 8.056 0.01 . 1 . . . . . 32 K HN . 27689 1 191 . 1 . 1 32 32 LYS HA H 1 4.109 0.04 . 1 . . . . . 32 K HA . 27689 1 192 . 1 . 1 32 32 LYS HB2 H 1 1.979 0.04 . 2 . . . . . 32 K HB . 27689 1 193 . 1 . 1 32 32 LYS HB3 H 1 1.979 0.04 . 2 . . . . . 32 K HB . 27689 1 194 . 1 . 1 32 32 LYS C C 13 178.029 0.06 . 1 . . . . . 32 K CO . 27689 1 195 . 1 . 1 32 32 LYS CA C 13 59.160 0.13 . 1 . . . . . 32 K CA . 27689 1 196 . 1 . 1 32 32 LYS CB C 13 32.464 0.22 . 1 . . . . . 32 K CB . 27689 1 197 . 1 . 1 32 32 LYS N N 15 119.138 0.04 . 1 . . . . . 32 K N . 27689 1 198 . 1 . 1 33 33 ALA H H 1 7.925 0.01 . 1 . . . . . 33 A HN . 27689 1 199 . 1 . 1 33 33 ALA HA H 1 4.263 0.04 . 1 . . . . . 33 A HA . 27689 1 200 . 1 . 1 33 33 ALA HB1 H 1 1.621 0.04 . 1 . . . . . 33 A HB . 27689 1 201 . 1 . 1 33 33 ALA HB2 H 1 1.621 0.04 . 1 . . . . . 33 A HB . 27689 1 202 . 1 . 1 33 33 ALA HB3 H 1 1.621 0.04 . 1 . . . . . 33 A HB . 27689 1 203 . 1 . 1 33 33 ALA C C 13 179.733 0.06 . 1 . . . . . 33 A CO . 27689 1 204 . 1 . 1 33 33 ALA CA C 13 55.609 0.13 . 1 . . . . . 33 A CA . 27689 1 205 . 1 . 1 33 33 ALA CB C 13 18.270 0.22 . 1 . . . . . 33 A CB . 27689 1 206 . 1 . 1 33 33 ALA N N 15 122.051 0.04 . 1 . . . . . 33 A N . 27689 1 207 . 1 . 1 34 34 ILE H H 1 7.826 0.01 . 1 . . . . . 34 I HN . 27689 1 208 . 1 . 1 34 34 ILE HA H 1 3.516 0.04 . 1 . . . . . 34 I HA . 27689 1 209 . 1 . 1 34 34 ILE HB H 1 1.915 0.04 . 1 . . . . . 34 I HB . 27689 1 210 . 1 . 1 34 34 ILE C C 13 177.941 0.06 . 1 . . . . . 34 I CO . 27689 1 211 . 1 . 1 34 34 ILE CA C 13 62.578 0.13 . 1 . . . . . 34 I CA . 27689 1 212 . 1 . 1 34 34 ILE CB C 13 36.436 0.22 . 1 . . . . . 34 I CB . 27689 1 213 . 1 . 1 34 34 ILE N N 15 116.276 0.04 . 1 . . . . . 34 I N . 27689 1 214 . 1 . 1 35 35 LEU H H 1 7.732 0.01 . 1 . . . . . 35 L HN . 27689 1 215 . 1 . 1 35 35 LEU HA H 1 4.251 0.04 . 1 . . . . . 35 L HA . 27689 1 216 . 1 . 1 35 35 LEU C C 13 180.243 0.06 . 1 . . . . . 35 L CO . 27689 1 217 . 1 . 1 35 35 LEU CA C 13 58.654 0.13 . 1 . . . . . 35 L CA . 27689 1 218 . 1 . 1 35 35 LEU CB C 13 42.091 0.22 . 1 . . . . . 35 L CB . 27689 1 219 . 1 . 1 35 35 LEU N N 15 122.157 0.04 . 1 . . . . . 35 L N . 27689 1 220 . 1 . 1 36 36 LEU H H 1 8.158 0.01 . 1 . . . . . 36 L HN . 27689 1 221 . 1 . 1 36 36 LEU HB2 H 1 1.817 0.04 . 2 . . . . . 36 L HB . 27689 1 222 . 1 . 1 36 36 LEU HB3 H 1 1.817 0.04 . 2 . . . . . 36 L HB . 27689 1 223 . 1 . 1 36 36 LEU C C 13 180.632 0.06 . 1 . . . . . 36 L CO . 27689 1 224 . 1 . 1 36 36 LEU CA C 13 58.209 0.13 . 1 . . . . . 36 L CA . 27689 1 225 . 1 . 1 36 36 LEU CB C 13 41.820 0.22 . 1 . . . . . 36 L CB . 27689 1 226 . 1 . 1 36 36 LEU N N 15 120.120 0.04 . 1 . . . . . 36 L N . 27689 1 227 . 1 . 1 37 37 ILE H H 1 8.583 0.01 . 1 . . . . . 37 I HN . 27689 1 228 . 1 . 1 37 37 ILE C C 13 178.043 0.06 . 1 . . . . . 37 I CO . 27689 1 229 . 1 . 1 37 37 ILE CA C 13 65.826 0.13 . 1 . . . . . 37 I CA . 27689 1 230 . 1 . 1 37 37 ILE CB C 13 37.677 0.22 . 1 . . . . . 37 I CB . 27689 1 231 . 1 . 1 37 37 ILE N N 15 121.300 0.04 . 1 . . . . . 37 I N . 27689 1 232 . 1 . 1 38 38 ASN H H 1 8.630 0.01 . 1 . . . . . 38 N HN . 27689 1 233 . 1 . 1 38 38 ASN HA H 1 4.575 0.04 . 1 . . . . . 38 N HA . 27689 1 234 . 1 . 1 38 38 ASN C C 13 177.876 0.06 . 1 . . . . . 38 N CO . 27689 1 235 . 1 . 1 38 38 ASN CA C 13 57.416 0.13 . 1 . . . . . 38 N CA . 27689 1 236 . 1 . 1 38 38 ASN CB C 13 38.449 0.22 . 1 . . . . . 38 N CB . 27689 1 237 . 1 . 1 38 38 ASN N N 15 118.327 0.04 . 1 . . . . . 38 N N . 27689 1 238 . 1 . 1 39 39 ARG H H 1 8.109 0.01 . 1 . . . . . 39 R HN . 27689 1 239 . 1 . 1 39 39 ARG C C 13 179.346 0.06 . 1 . . . . . 39 R CO . 27689 1 240 . 1 . 1 39 39 ARG CA C 13 59.647 0.13 . 1 . . . . . 39 R CA . 27689 1 241 . 1 . 1 39 39 ARG CB C 13 29.810 0.22 . 1 . . . . . 39 R CB . 27689 1 242 . 1 . 1 39 39 ARG N N 15 119.928 0.04 . 1 . . . . . 39 R N . 27689 1 243 . 1 . 1 40 40 GLN H H 1 7.749 0.01 . 1 . . . . . 40 Q HN . 27689 1 244 . 1 . 1 40 40 GLN HA H 1 4.212 0.04 . 1 . . . . . 40 Q HA . 27689 1 245 . 1 . 1 40 40 GLN HB2 H 1 2.175 0.04 . 2 . . . . . 40 Q HB . 27689 1 246 . 1 . 1 40 40 GLN HB3 H 1 2.175 0.04 . 2 . . . . . 40 Q HB . 27689 1 247 . 1 . 1 40 40 GLN C C 13 179.609 0.06 . 1 . . . . . 40 Q CO . 27689 1 248 . 1 . 1 40 40 GLN CA C 13 58.600 0.13 . 1 . . . . . 40 Q CA . 27689 1 249 . 1 . 1 40 40 GLN CB C 13 28.374 0.22 . 1 . . . . . 40 Q CB . 27689 1 250 . 1 . 1 40 40 GLN N N 15 118.738 0.04 . 1 . . . . . 40 Q N . 27689 1 251 . 1 . 1 41 41 LEU H H 1 8.943 0.01 . 1 . . . . . 41 L HN . 27689 1 252 . 1 . 1 41 41 LEU HA H 1 3.894 0.04 . 1 . . . . . 41 L HA . 27689 1 253 . 1 . 1 41 41 LEU C C 13 178.215 0.06 . 1 . . . . . 41 L CO . 27689 1 254 . 1 . 1 41 41 LEU CA C 13 58.047 0.13 . 1 . . . . . 41 L CA . 27689 1 255 . 1 . 1 41 41 LEU CB C 13 41.529 0.22 . 1 . . . . . 41 L CB . 27689 1 256 . 1 . 1 41 41 LEU N N 15 119.705 0.04 . 1 . . . . . 41 L N . 27689 1 257 . 1 . 1 42 42 GLN H H 1 7.771 0.01 . 1 . . . . . 42 Q HN . 27689 1 258 . 1 . 1 42 42 GLN HA H 1 3.964 0.04 . 1 . . . . . 42 Q HA . 27689 1 259 . 1 . 1 42 42 GLN HB2 H 1 2.213 0.04 . 2 . . . . . 42 Q HB . 27689 1 260 . 1 . 1 42 42 GLN HB3 H 1 2.213 0.04 . 2 . . . . . 42 Q HB . 27689 1 261 . 1 . 1 42 42 GLN C C 13 176.627 0.06 . 1 . . . . . 42 Q CO . 27689 1 262 . 1 . 1 42 42 GLN CA C 13 58.649 0.13 . 1 . . . . . 42 Q CA . 27689 1 263 . 1 . 1 42 42 GLN CB C 13 28.265 0.22 . 1 . . . . . 42 Q CB . 27689 1 264 . 1 . 1 42 42 GLN N N 15 115.059 0.04 . 1 . . . . . 42 Q N . 27689 1 265 . 1 . 1 43 43 ASP H H 1 7.240 0.01 . 1 . . . . . 43 D HN . 27689 1 266 . 1 . 1 43 43 ASP HB2 H 1 2.785 0.04 . 2 . . . . . 43 D HB . 27689 1 267 . 1 . 1 43 43 ASP HB3 H 1 2.785 0.04 . 2 . . . . . 43 D HB . 27689 1 268 . 1 . 1 43 43 ASP C C 13 177.346 0.06 . 1 . . . . . 43 D CO . 27689 1 269 . 1 . 1 43 43 ASP CA C 13 55.825 0.13 . 1 . . . . . 43 D CA . 27689 1 270 . 1 . 1 43 43 ASP CB C 13 41.823 0.22 . 1 . . . . . 43 D CB . 27689 1 271 . 1 . 1 43 43 ASP N N 15 115.483 0.04 . 1 . . . . . 43 D N . 27689 1 272 . 1 . 1 44 44 ILE H H 1 7.711 0.01 . 1 . . . . . 44 I HN . 27689 1 273 . 1 . 1 44 44 ILE HA H 1 4.048 0.04 . 1 . . . . . 44 I HA . 27689 1 274 . 1 . 1 44 44 ILE HB H 1 1.764 0.04 . 1 . . . . . 44 I HB . 27689 1 275 . 1 . 1 44 44 ILE C C 13 176.945 0.06 . 1 . . . . . 44 I CO . 27689 1 276 . 1 . 1 44 44 ILE CA C 13 62.931 0.13 . 1 . . . . . 44 I CA . 27689 1 277 . 1 . 1 44 44 ILE CB C 13 40.461 0.22 . 1 . . . . . 44 I CB . 27689 1 278 . 1 . 1 44 44 ILE N N 15 116.732 0.04 . 1 . . . . . 44 I N . 27689 1 279 . 1 . 1 45 45 LEU H H 1 8.011 0.01 . 1 . . . . . 45 L HN . 27689 1 280 . 1 . 1 45 45 LEU HA H 1 4.266 0.04 . 1 . . . . . 45 L HA . 27689 1 281 . 1 . 1 45 45 LEU HB2 H 1 2.086 0.04 . 2 . . . . . 45 L HB . 27689 1 282 . 1 . 1 45 45 LEU HB3 H 1 2.086 0.04 . 2 . . . . . 45 L HB . 27689 1 283 . 1 . 1 45 45 LEU CA C 13 53.267 0.13 . 1 . . . . . 45 L CA . 27689 1 284 . 1 . 1 45 45 LEU N N 15 120.593 0.04 . 1 . . . . . 45 L N . 27689 1 285 . 1 . 1 46 46 PRO C C 13 177.333 0.06 . 1 . . . . . 46 P CO . 27689 1 286 . 1 . 1 46 46 PRO CA C 13 62.282 0.13 . 1 . . . . . 46 P CA . 27689 1 287 . 1 . 1 46 46 PRO CB C 13 32.665 0.22 . 1 . . . . . 46 P CB . 27689 1 288 . 1 . 1 47 47 LYS H H 1 8.785 0.01 . 1 . . . . . 47 K HN . 27689 1 289 . 1 . 1 47 47 LYS C C 13 177.798 0.06 . 1 . . . . . 47 K CO . 27689 1 290 . 1 . 1 47 47 LYS CA C 13 59.945 0.13 . 1 . . . . . 47 K CA . 27689 1 291 . 1 . 1 47 47 LYS CB C 13 32.668 0.22 . 1 . . . . . 47 K CB . 27689 1 292 . 1 . 1 47 47 LYS N N 15 121.734 0.04 . 1 . . . . . 47 K N . 27689 1 293 . 1 . 1 48 48 GLY H H 1 9.001 0.01 . 1 . . . . . 48 G HN . 27689 1 294 . 1 . 1 48 48 GLY HA2 H 1 3.789 0.04 . 2 . . . . . 48 G HA1 . 27689 1 295 . 1 . 1 48 48 GLY HA3 H 1 3.977 0.04 . 2 . . . . . 48 G HA2 . 27689 1 296 . 1 . 1 48 48 GLY C C 13 174.484 0.06 . 1 . . . . . 48 G CO . 27689 1 297 . 1 . 1 48 48 GLY CA C 13 45.771 0.13 . 1 . . . . . 48 G CA . 27689 1 298 . 1 . 1 48 48 GLY N N 15 109.607 0.04 . 1 . . . . . 48 G N . 27689 1 299 . 1 . 1 49 49 LEU H H 1 7.915 0.01 . 1 . . . . . 49 L HN . 27689 1 300 . 1 . 1 49 49 LEU HA H 1 4.550 0.04 . 1 . . . . . 49 L HA . 27689 1 301 . 1 . 1 49 49 LEU HB2 H 1 1.633 0.04 . 2 . . . . . 49 L HB . 27689 1 302 . 1 . 1 49 49 LEU HB3 H 1 1.633 0.04 . 2 . . . . . 49 L HB . 27689 1 303 . 1 . 1 49 49 LEU C C 13 177.372 0.06 . 1 . . . . . 49 L CO . 27689 1 304 . 1 . 1 49 49 LEU CA C 13 55.239 0.13 . 1 . . . . . 49 L CA . 27689 1 305 . 1 . 1 49 49 LEU CB C 13 44.402 0.22 . 1 . . . . . 49 L CB . 27689 1 306 . 1 . 1 49 49 LEU N N 15 117.885 0.04 . 1 . . . . . 49 L N . 27689 1 307 . 1 . 1 50 50 LYS H H 1 7.448 0.01 . 1 . . . . . 50 K HN . 27689 1 308 . 1 . 1 50 50 LYS C C 13 176.825 0.06 . 1 . . . . . 50 K CO . 27689 1 309 . 1 . 1 50 50 LYS CA C 13 60.049 0.13 . 1 . . . . . 50 K CA . 27689 1 310 . 1 . 1 50 50 LYS CB C 13 32.040 0.22 . 1 . . . . . 50 K CB . 27689 1 311 . 1 . 1 50 50 LYS N N 15 116.964 0.04 . 1 . . . . . 50 K N . 27689 1 312 . 1 . 1 51 51 THR H H 1 7.731 0.01 . 1 . . . . . 51 T HN . 27689 1 313 . 1 . 1 51 51 THR C C 13 175.395 0.06 . 1 . . . . . 51 T CO . 27689 1 314 . 1 . 1 51 51 THR CA C 13 63.233 0.13 . 1 . . . . . 51 T CA . 27689 1 315 . 1 . 1 51 51 THR N N 15 116.747 0.04 . 1 . . . . . 51 T N . 27689 1 316 . 1 . 1 52 52 GLN H H 1 7.727 0.01 . 1 . . . . . 52 Q HN . 27689 1 317 . 1 . 1 52 52 GLN HB2 H 1 1.708 0.04 . 2 . . . . . 52 Q HB . 27689 1 318 . 1 . 1 52 52 GLN HB3 H 1 1.708 0.04 . 2 . . . . . 52 Q HB . 27689 1 319 . 1 . 1 52 52 GLN C C 13 172.820 0.06 . 1 . . . . . 52 Q CO . 27689 1 320 . 1 . 1 52 52 GLN CA C 13 55.911 0.13 . 1 . . . . . 52 Q CA . 27689 1 321 . 1 . 1 52 52 GLN CB C 13 31.652 0.22 . 1 . . . . . 52 Q CB . 27689 1 322 . 1 . 1 52 52 GLN N N 15 118.859 0.04 . 1 . . . . . 52 Q N . 27689 1 323 . 1 . 1 53 53 VAL H H 1 7.062 0.01 . 1 . . . . . 53 V HN . 27689 1 324 . 1 . 1 53 53 VAL HA H 1 5.200 0.04 . 1 . . . . . 53 V HA . 27689 1 325 . 1 . 1 53 53 VAL HB H 1 1.917 0.04 . 1 . . . . . 53 V HB . 27689 1 326 . 1 . 1 53 53 VAL C C 13 174.351 0.06 . 1 . . . . . 53 V CO . 27689 1 327 . 1 . 1 53 53 VAL CA C 13 60.051 0.13 . 1 . . . . . 53 V CA . 27689 1 328 . 1 . 1 53 53 VAL CB C 13 35.266 0.22 . 1 . . . . . 53 V CB . 27689 1 329 . 1 . 1 53 53 VAL N N 15 116.814 0.04 . 1 . . . . . 53 V N . 27689 1 330 . 1 . 1 54 54 ARG H H 1 8.844 0.01 . 1 . . . . . 54 R HN . 27689 1 331 . 1 . 1 54 54 ARG HA H 1 4.751 0.04 . 1 . . . . . 54 R HA . 27689 1 332 . 1 . 1 54 54 ARG C C 13 174.497 0.06 . 1 . . . . . 54 R CO . 27689 1 333 . 1 . 1 54 54 ARG CA C 13 53.972 0.13 . 1 . . . . . 54 R CA . 27689 1 334 . 1 . 1 54 54 ARG CB C 13 34.395 0.22 . 1 . . . . . 54 R CB . 27689 1 335 . 1 . 1 54 54 ARG N N 15 122.044 0.04 . 1 . . . . . 54 R N . 27689 1 336 . 1 . 1 55 55 ALA H H 1 9.766 0.01 . 1 . . . . . 55 A HN . 27689 1 337 . 1 . 1 55 55 ALA HB1 H 1 1.127 0.04 . 1 . . . . . 55 A HB . 27689 1 338 . 1 . 1 55 55 ALA HB2 H 1 1.127 0.04 . 1 . . . . . 55 A HB . 27689 1 339 . 1 . 1 55 55 ALA HB3 H 1 1.127 0.04 . 1 . . . . . 55 A HB . 27689 1 340 . 1 . 1 55 55 ALA C C 13 175.371 0.06 . 1 . . . . . 55 A CO . 27689 1 341 . 1 . 1 55 55 ALA CA C 13 52.388 0.13 . 1 . . . . . 55 A CA . 27689 1 342 . 1 . 1 55 55 ALA CB C 13 18.986 0.22 . 1 . . . . . 55 A CB . 27689 1 343 . 1 . 1 55 55 ALA N N 15 125.237 0.04 . 1 . . . . . 55 A N . 27689 1 344 . 1 . 1 56 56 ALA H H 1 9.075 0.01 . 1 . . . . . 56 A HN . 27689 1 345 . 1 . 1 56 56 ALA HA H 1 4.567 0.04 . 1 . . . . . 56 A HA . 27689 1 346 . 1 . 1 56 56 ALA HB1 H 1 1.222 0.04 . 1 . . . . . 56 A HB . 27689 1 347 . 1 . 1 56 56 ALA HB2 H 1 1.222 0.04 . 1 . . . . . 56 A HB . 27689 1 348 . 1 . 1 56 56 ALA HB3 H 1 1.222 0.04 . 1 . . . . . 56 A HB . 27689 1 349 . 1 . 1 56 56 ALA C C 13 176.659 0.06 . 1 . . . . . 56 A CO . 27689 1 350 . 1 . 1 56 56 ALA CA C 13 52.675 0.13 . 1 . . . . . 56 A CA . 27689 1 351 . 1 . 1 56 56 ALA CB C 13 21.748 0.22 . 1 . . . . . 56 A CB . 27689 1 352 . 1 . 1 56 56 ALA N N 15 124.826 0.04 . 1 . . . . . 56 A N . 27689 1 353 . 1 . 1 57 57 ASN H H 1 7.726 0.01 . 1 . . . . . 57 N HN . 27689 1 354 . 1 . 1 57 57 ASN HA H 1 4.946 0.04 . 1 . . . . . 57 N HA . 27689 1 355 . 1 . 1 57 57 ASN HB2 H 1 2.698 0.04 . 2 . . . . . 57 N HB . 27689 1 356 . 1 . 1 57 57 ASN HB3 H 1 2.698 0.04 . 2 . . . . . 57 N HB . 27689 1 357 . 1 . 1 57 57 ASN C C 13 172.602 0.06 . 1 . . . . . 57 N CO . 27689 1 358 . 1 . 1 57 57 ASN CA C 13 52.801 0.13 . 1 . . . . . 57 N CA . 27689 1 359 . 1 . 1 57 57 ASN CB C 13 41.859 0.22 . 1 . . . . . 57 N CB . 27689 1 360 . 1 . 1 57 57 ASN N N 15 111.839 0.04 . 1 . . . . . 57 N N . 27689 1 361 . 1 . 1 58 58 VAL H H 1 9.173 0.01 . 1 . . . . . 58 V HN . 27689 1 362 . 1 . 1 58 58 VAL HB H 1 1.875 0.04 . 1 . . . . . 58 V HB . 27689 1 363 . 1 . 1 58 58 VAL C C 13 174.366 0.06 . 1 . . . . . 58 V CO . 27689 1 364 . 1 . 1 58 58 VAL CA C 13 61.031 0.13 . 1 . . . . . 58 V CA . 27689 1 365 . 1 . 1 58 58 VAL CB C 13 34.437 0.22 . 1 . . . . . 58 V CB . 27689 1 366 . 1 . 1 58 58 VAL N N 15 121.851 0.04 . 1 . . . . . 58 V N . 27689 1 367 . 1 . 1 59 59 ARG H H 1 8.519 0.01 . 1 . . . . . 59 R HN . 27689 1 368 . 1 . 1 59 59 ARG HA H 1 4.593 0.04 . 1 . . . . . 59 R HA . 27689 1 369 . 1 . 1 59 59 ARG HB2 H 1 1.815 0.04 . 2 . . . . . 59 R HB . 27689 1 370 . 1 . 1 59 59 ARG HB3 H 1 1.815 0.04 . 2 . . . . . 59 R HB . 27689 1 371 . 1 . 1 59 59 ARG C C 13 177.067 0.06 . 1 . . . . . 59 R CO . 27689 1 372 . 1 . 1 59 59 ARG CA C 13 55.459 0.13 . 1 . . . . . 59 R CA . 27689 1 373 . 1 . 1 59 59 ARG CB C 13 31.588 0.22 . 1 . . . . . 59 R CB . 27689 1 374 . 1 . 1 59 59 ARG N N 15 127.510 0.04 . 1 . . . . . 59 R N . 27689 1 375 . 1 . 1 60 60 GLY H H 1 9.319 0.01 . 1 . . . . . 60 G HN . 27689 1 376 . 1 . 1 60 60 GLY HA2 H 1 3.922 0.04 . 2 . . . . . 60 G HA . 27689 1 377 . 1 . 1 60 60 GLY HA3 H 1 3.922 0.04 . 2 . . . . . 60 G HA . 27689 1 378 . 1 . 1 60 60 GLY C C 13 174.605 0.06 . 1 . . . . . 60 G CO . 27689 1 379 . 1 . 1 60 60 GLY CA C 13 47.322 0.13 . 1 . . . . . 60 G CA . 27689 1 380 . 1 . 1 60 60 GLY N N 15 118.399 0.04 . 1 . . . . . 60 G N . 27689 1 381 . 1 . 1 61 61 GLY H H 1 8.660 0.01 . 1 . . . . . 61 G HN . 27689 1 382 . 1 . 1 61 61 GLY HA2 H 1 4.224 0.04 . 2 . . . . . 61 G HA . 27689 1 383 . 1 . 1 61 61 GLY HA3 H 1 4.224 0.04 . 2 . . . . . 61 G HA . 27689 1 384 . 1 . 1 61 61 GLY C C 13 172.703 0.06 . 1 . . . . . 61 G CO . 27689 1 385 . 1 . 1 61 61 GLY CA C 13 45.713 0.13 . 1 . . . . . 61 G CA . 27689 1 386 . 1 . 1 61 61 GLY N N 15 110.457 0.04 . 1 . . . . . 61 G N . 27689 1 387 . 1 . 1 62 62 ASN H H 1 8.144 0.01 . 1 . . . . . 62 N HN . 27689 1 388 . 1 . 1 62 62 ASN HA H 1 5.137 0.04 . 1 . . . . . 62 N HA . 27689 1 389 . 1 . 1 62 62 ASN HB2 H 1 2.695 0.04 . 2 . . . . . 62 N HB . 27689 1 390 . 1 . 1 62 62 ASN HB3 H 1 2.695 0.04 . 2 . . . . . 62 N HB . 27689 1 391 . 1 . 1 62 62 ASN C C 13 172.806 0.06 . 1 . . . . . 62 N CO . 27689 1 392 . 1 . 1 62 62 ASN CA C 13 52.409 0.13 . 1 . . . . . 62 N CA . 27689 1 393 . 1 . 1 62 62 ASN CB C 13 40.277 0.22 . 1 . . . . . 62 N CB . 27689 1 394 . 1 . 1 62 62 ASN N N 15 120.204 0.04 . 1 . . . . . 62 N N . 27689 1 395 . 1 . 1 63 63 LEU H H 1 8.595 0.01 . 1 . . . . . 63 L HN . 27689 1 396 . 1 . 1 63 63 LEU HB2 H 1 2.055 0.04 . 2 . . . . . 63 L HB . 27689 1 397 . 1 . 1 63 63 LEU HB3 H 1 2.055 0.04 . 2 . . . . . 63 L HB . 27689 1 398 . 1 . 1 63 63 LEU C C 13 173.781 0.06 . 1 . . . . . 63 L CO . 27689 1 399 . 1 . 1 63 63 LEU CA C 13 53.995 0.13 . 1 . . . . . 63 L CA . 27689 1 400 . 1 . 1 63 63 LEU CB C 13 43.769 0.22 . 1 . . . . . 63 L CB . 27689 1 401 . 1 . 1 63 63 LEU N N 15 128.416 0.04 . 1 . . . . . 63 L N . 27689 1 402 . 1 . 1 64 64 VAL H H 1 8.962 0.01 . 1 . . . . . 64 V HN . 27689 1 403 . 1 . 1 64 64 VAL HA H 1 4.763 0.04 . 1 . . . . . 64 V HA . 27689 1 404 . 1 . 1 64 64 VAL HB H 1 1.922 0.04 . 1 . . . . . 64 V HB . 27689 1 405 . 1 . 1 64 64 VAL C C 13 176.074 0.06 . 1 . . . . . 64 V CO . 27689 1 406 . 1 . 1 64 64 VAL CA C 13 61.546 0.13 . 1 . . . . . 64 V CA . 27689 1 407 . 1 . 1 64 64 VAL CB C 13 32.852 0.22 . 1 . . . . . 64 V CB . 27689 1 408 . 1 . 1 64 64 VAL N N 15 127.600 0.04 . 1 . . . . . 64 V N . 27689 1 409 . 1 . 1 65 65 LEU H H 1 9.417 0.01 . 1 . . . . . 65 L HN . 27689 1 410 . 1 . 1 65 65 LEU HA H 1 5.141 0.04 . 1 . . . . . 65 L HA . 27689 1 411 . 1 . 1 65 65 LEU HB2 H 1 1.259 0.04 . 2 . . . . . 65 L HB . 27689 1 412 . 1 . 1 65 65 LEU HB3 H 1 1.259 0.04 . 2 . . . . . 65 L HB . 27689 1 413 . 1 . 1 65 65 LEU C C 13 175.436 0.06 . 1 . . . . . 65 L CO . 27689 1 414 . 1 . 1 65 65 LEU CA C 13 52.431 0.13 . 1 . . . . . 65 L CA . 27689 1 415 . 1 . 1 65 65 LEU CB C 13 44.067 0.22 . 1 . . . . . 65 L CB . 27689 1 416 . 1 . 1 65 65 LEU N N 15 126.452 0.04 . 1 . . . . . 65 L N . 27689 1 417 . 1 . 1 66 66 GLU H H 1 9.272 0.01 . 1 . . . . . 66 E HN . 27689 1 418 . 1 . 1 66 66 GLU HA H 1 5.343 0.04 . 1 . . . . . 66 E HA . 27689 1 419 . 1 . 1 66 66 GLU C C 13 174.293 0.06 . 1 . . . . . 66 E CO . 27689 1 420 . 1 . 1 66 66 GLU CA C 13 53.477 0.13 . 1 . . . . . 66 E CA . 27689 1 421 . 1 . 1 66 66 GLU CB C 13 33.920 0.22 . 1 . . . . . 66 E CB . 27689 1 422 . 1 . 1 66 66 GLU N N 15 118.412 0.04 . 1 . . . . . 66 E N . 27689 1 423 . 1 . 1 67 67 ALA H H 1 8.777 0.01 . 1 . . . . . 67 A HN . 27689 1 424 . 1 . 1 67 67 ALA HA H 1 5.424 0.04 . 1 . . . . . 67 A HA . 27689 1 425 . 1 . 1 67 67 ALA HB1 H 1 1.220 0.04 . 1 . . . . . 67 A HB . 27689 1 426 . 1 . 1 67 67 ALA HB2 H 1 1.220 0.04 . 1 . . . . . 67 A HB . 27689 1 427 . 1 . 1 67 67 ALA HB3 H 1 1.220 0.04 . 1 . . . . . 67 A HB . 27689 1 428 . 1 . 1 67 67 ALA C C 13 178.628 0.06 . 1 . . . . . 67 A CO . 27689 1 429 . 1 . 1 67 67 ALA CA C 13 49.067 0.13 . 1 . . . . . 67 A CA . 27689 1 430 . 1 . 1 67 67 ALA CB C 13 23.087 0.22 . 1 . . . . . 67 A CB . 27689 1 431 . 1 . 1 67 67 ALA N N 15 121.300 0.04 . 1 . . . . . 67 A N . 27689 1 432 . 1 . 1 68 68 ALA H H 1 7.966 0.01 . 1 . . . . . 68 A HN . 27689 1 433 . 1 . 1 68 68 ALA HA H 1 4.287 0.04 . 1 . . . . . 68 A HA . 27689 1 434 . 1 . 1 68 68 ALA HB1 H 1 1.320 0.04 . 1 . . . . . 68 A HB . 27689 1 435 . 1 . 1 68 68 ALA HB2 H 1 1.320 0.04 . 1 . . . . . 68 A HB . 27689 1 436 . 1 . 1 68 68 ALA HB3 H 1 1.320 0.04 . 1 . . . . . 68 A HB . 27689 1 437 . 1 . 1 68 68 ALA C C 13 175.049 0.06 . 1 . . . . . 68 A CO . 27689 1 438 . 1 . 1 68 68 ALA CA C 13 54.121 0.13 . 1 . . . . . 68 A CA . 27689 1 439 . 1 . 1 68 68 ALA CB C 13 20.118 0.22 . 1 . . . . . 68 A CB . 27689 1 440 . 1 . 1 68 68 ALA N N 15 119.560 0.04 . 1 . . . . . 68 A N . 27689 1 441 . 1 . 1 69 69 SER H H 1 7.074 0.01 . 1 . . . . . 69 S HN . 27689 1 442 . 1 . 1 69 69 SER HA H 1 4.715 0.04 . 1 . . . . . 69 S HA . 27689 1 443 . 1 . 1 69 69 SER C C 13 174.135 0.06 . 1 . . . . . 69 S CO . 27689 1 444 . 1 . 1 69 69 SER CA C 13 55.907 0.13 . 1 . . . . . 69 S CA . 27689 1 445 . 1 . 1 69 69 SER CB C 13 67.332 0.22 . 1 . . . . . 69 S CB . 27689 1 446 . 1 . 1 69 69 SER N N 15 105.213 0.04 . 1 . . . . . 69 S N . 27689 1 447 . 1 . 1 70 70 ALA H H 1 9.402 0.01 . 1 . . . . . 70 A HN . 27689 1 448 . 1 . 1 70 70 ALA HA H 1 3.948 0.04 . 1 . . . . . 70 A HA . 27689 1 449 . 1 . 1 70 70 ALA HB1 H 1 1.518 0.04 . 1 . . . . . 70 A HB . 27689 1 450 . 1 . 1 70 70 ALA HB2 H 1 1.518 0.04 . 1 . . . . . 70 A HB . 27689 1 451 . 1 . 1 70 70 ALA HB3 H 1 1.518 0.04 . 1 . . . . . 70 A HB . 27689 1 452 . 1 . 1 70 70 ALA C C 13 179.821 0.06 . 1 . . . . . 70 A CO . 27689 1 453 . 1 . 1 70 70 ALA CA C 13 55.386 0.13 . 1 . . . . . 70 A CA . 27689 1 454 . 1 . 1 70 70 ALA CB C 13 17.994 0.22 . 1 . . . . . 70 A CB . 27689 1 455 . 1 . 1 70 70 ALA N N 15 125.391 0.04 . 1 . . . . . 70 A N . 27689 1 456 . 1 . 1 71 71 ALA H H 1 8.566 0.01 . 1 . . . . . 71 A HN . 27689 1 457 . 1 . 1 71 71 ALA HA H 1 4.160 0.04 . 1 . . . . . 71 A HA . 27689 1 458 . 1 . 1 71 71 ALA HB1 H 1 1.419 0.04 . 1 . . . . . 71 A HB . 27689 1 459 . 1 . 1 71 71 ALA HB2 H 1 1.419 0.04 . 1 . . . . . 71 A HB . 27689 1 460 . 1 . 1 71 71 ALA HB3 H 1 1.419 0.04 . 1 . . . . . 71 A HB . 27689 1 461 . 1 . 1 71 71 ALA C C 13 181.034 0.06 . 1 . . . . . 71 A CO . 27689 1 462 . 1 . 1 71 71 ALA CA C 13 55.171 0.13 . 1 . . . . . 71 A CA . 27689 1 463 . 1 . 1 71 71 ALA CB C 13 18.398 0.22 . 1 . . . . . 71 A CB . 27689 1 464 . 1 . 1 71 71 ALA N N 15 122.098 0.04 . 1 . . . . . 71 A N . 27689 1 465 . 1 . 1 72 72 LEU H H 1 7.779 0.01 . 1 . . . . . 72 L HN . 27689 1 466 . 1 . 1 72 72 LEU HA H 1 4.085 0.04 . 1 . . . . . 72 L HA . 27689 1 467 . 1 . 1 72 72 LEU HB2 H 1 1.228 0.04 . 2 . . . . . 72 L HB . 27689 1 468 . 1 . 1 72 72 LEU HB3 H 1 1.228 0.04 . 2 . . . . . 72 L HB . 27689 1 469 . 1 . 1 72 72 LEU C C 13 178.794 0.06 . 1 . . . . . 72 L CO . 27689 1 470 . 1 . 1 72 72 LEU CA C 13 57.306 0.13 . 1 . . . . . 72 L CA . 27689 1 471 . 1 . 1 72 72 LEU CB C 13 42.432 0.22 . 1 . . . . . 72 L CB . 27689 1 472 . 1 . 1 72 72 LEU N N 15 118.947 0.04 . 1 . . . . . 72 L N . 27689 1 473 . 1 . 1 73 73 LYS H H 1 8.272 0.01 . 1 . . . . . 73 K HN . 27689 1 474 . 1 . 1 73 73 LYS C C 13 176.861 0.06 . 1 . . . . . 73 K CO . 27689 1 475 . 1 . 1 73 73 LYS CA C 13 59.825 0.13 . 1 . . . . . 73 K CA . 27689 1 476 . 1 . 1 73 73 LYS CB C 13 32.041 0.22 . 1 . . . . . 73 K CB . 27689 1 477 . 1 . 1 73 73 LYS N N 15 120.946 0.04 . 1 . . . . . 73 K N . 27689 1 478 . 1 . 1 74 74 MET H H 1 7.732 0.01 . 1 . . . . . 74 M HN . 27689 1 479 . 1 . 1 74 74 MET HA H 1 4.180 0.04 . 1 . . . . . 74 M HA . 27689 1 480 . 1 . 1 74 74 MET HB2 H 1 2.194 0.04 . 2 . . . . . 74 M HB . 27689 1 481 . 1 . 1 74 74 MET HB3 H 1 2.194 0.04 . 2 . . . . . 74 M HB . 27689 1 482 . 1 . 1 74 74 MET C C 13 178.503 0.06 . 1 . . . . . 74 M CO . 27689 1 483 . 1 . 1 74 74 MET CA C 13 59.091 0.13 . 1 . . . . . 74 M CA . 27689 1 484 . 1 . 1 74 74 MET CB C 13 32.526 0.22 . 1 . . . . . 74 M CB . 27689 1 485 . 1 . 1 74 74 MET N N 15 116.730 0.04 . 1 . . . . . 74 M N . 27689 1 486 . 1 . 1 75 75 LYS H H 1 7.198 0.01 . 1 . . . . . 75 K HN . 27689 1 487 . 1 . 1 75 75 LYS HA H 1 4.187 0.04 . 1 . . . . . 75 K HA . 27689 1 488 . 1 . 1 75 75 LYS HB2 H 1 2.010 0.04 . 2 . . . . . 75 K HB . 27689 1 489 . 1 . 1 75 75 LYS HB3 H 1 2.010 0.04 . 2 . . . . . 75 K HB . 27689 1 490 . 1 . 1 75 75 LYS C C 13 179.322 0.06 . 1 . . . . . 75 K CO . 27689 1 491 . 1 . 1 75 75 LYS CA C 13 59.358 0.13 . 1 . . . . . 75 K CA . 27689 1 492 . 1 . 1 75 75 LYS CB C 13 32.953 0.22 . 1 . . . . . 75 K CB . 27689 1 493 . 1 . 1 75 75 LYS N N 15 117.404 0.04 . 1 . . . . . 75 K N . 27689 1 494 . 1 . 1 76 76 VAL H H 1 8.326 0.01 . 1 . . . . . 76 V HN . 27689 1 495 . 1 . 1 76 76 VAL HA H 1 3.458 0.04 . 1 . . . . . 76 V HA . 27689 1 496 . 1 . 1 76 76 VAL HB H 1 2.011 0.04 . 1 . . . . . 76 V HB . 27689 1 497 . 1 . 1 76 76 VAL C C 13 178.087 0.06 . 1 . . . . . 76 V CO . 27689 1 498 . 1 . 1 76 76 VAL CA C 13 66.154 0.13 . 1 . . . . . 76 V CA . 27689 1 499 . 1 . 1 76 76 VAL CB C 13 31.140 0.22 . 1 . . . . . 76 V CB . 27689 1 500 . 1 . 1 76 76 VAL N N 15 119.637 0.04 . 1 . . . . . 76 V N . 27689 1 501 . 1 . 1 77 77 ASP H H 1 9.017 0.01 . 1 . . . . . 77 D HN . 27689 1 502 . 1 . 1 77 77 ASP HA H 1 4.534 0.04 . 1 . . . . . 77 D HA . 27689 1 503 . 1 . 1 77 77 ASP HB2 H 1 2.495 0.04 . 2 . . . . . 77 D HB1 . 27689 1 504 . 1 . 1 77 77 ASP HB3 H 1 2.776 0.04 . 2 . . . . . 77 D HB2 . 27689 1 505 . 1 . 1 77 77 ASP C C 13 180.570 0.06 . 1 . . . . . 77 D CO . 27689 1 506 . 1 . 1 77 77 ASP CA C 13 57.752 0.13 . 1 . . . . . 77 D CA . 27689 1 507 . 1 . 1 77 77 ASP CB C 13 39.683 0.22 . 1 . . . . . 77 D CB . 27689 1 508 . 1 . 1 77 77 ASP N N 15 120.843 0.04 . 1 . . . . . 77 D N . 27689 1 509 . 1 . 1 78 78 TYR H H 1 7.530 0.01 . 1 . . . . . 78 Y HN . 27689 1 510 . 1 . 1 78 78 TYR HA H 1 4.421 0.04 . 1 . . . . . 78 Y HA . 27689 1 511 . 1 . 1 78 78 TYR HB2 H 1 3.270 0.04 . 2 . . . . . 78 Y HB . 27689 1 512 . 1 . 1 78 78 TYR HB3 H 1 3.270 0.04 . 2 . . . . . 78 Y HB . 27689 1 513 . 1 . 1 78 78 TYR C C 13 177.591 0.06 . 1 . . . . . 78 Y CO . 27689 1 514 . 1 . 1 78 78 TYR CA C 13 60.850 0.13 . 1 . . . . . 78 Y CA . 27689 1 515 . 1 . 1 78 78 TYR CB C 13 38.483 0.22 . 1 . . . . . 78 Y CB . 27689 1 516 . 1 . 1 78 78 TYR N N 15 118.702 0.04 . 1 . . . . . 78 Y N . 27689 1 517 . 1 . 1 79 79 GLU H H 1 7.564 0.01 . 1 . . . . . 79 E HN . 27689 1 518 . 1 . 1 79 79 GLU HA H 1 4.635 0.04 . 1 . . . . . 79 E HA . 27689 1 519 . 1 . 1 79 79 GLU HB2 H 1 2.620 0.04 . 2 . . . . . 79 E HB . 27689 1 520 . 1 . 1 79 79 GLU HB3 H 1 2.620 0.04 . 2 . . . . . 79 E HB . 27689 1 521 . 1 . 1 79 79 GLU C C 13 177.399 0.06 . 1 . . . . . 79 E CO . 27689 1 522 . 1 . 1 79 79 GLU CA C 13 55.421 0.13 . 1 . . . . . 79 E CA . 27689 1 523 . 1 . 1 79 79 GLU CB C 13 30.719 0.22 . 1 . . . . . 79 E CB . 27689 1 524 . 1 . 1 79 79 GLU N N 15 116.501 0.04 . 1 . . . . . 79 E N . 27689 1 525 . 1 . 1 80 80 ARG H H 1 7.439 0.01 . 1 . . . . . 80 R HN . 27689 1 526 . 1 . 1 80 80 ARG C C 13 176.755 0.06 . 1 . . . . . 80 R CO . 27689 1 527 . 1 . 1 80 80 ARG CA C 13 61.543 0.13 . 1 . . . . . 80 R CA . 27689 1 528 . 1 . 1 80 80 ARG CB C 13 30.410 0.22 . 1 . . . . . 80 R CB . 27689 1 529 . 1 . 1 80 80 ARG N N 15 120.332 0.04 . 1 . . . . . 80 R N . 27689 1 530 . 1 . 1 81 81 LEU H H 1 8.420 0.01 . 1 . . . . . 81 L HN . 27689 1 531 . 1 . 1 81 81 LEU HA H 1 4.207 0.04 . 1 . . . . . 81 L HA . 27689 1 532 . 1 . 1 81 81 LEU HB2 H 1 1.677 0.04 . 2 . . . . . 81 L HB . 27689 1 533 . 1 . 1 81 81 LEU HB3 H 1 1.677 0.04 . 2 . . . . . 81 L HB . 27689 1 534 . 1 . 1 81 81 LEU C C 13 179.949 0.06 . 1 . . . . . 81 L CO . 27689 1 535 . 1 . 1 81 81 LEU CA C 13 58.227 0.13 . 1 . . . . . 81 L CA . 27689 1 536 . 1 . 1 81 81 LEU CB C 13 40.396 0.22 . 1 . . . . . 81 L CB . 27689 1 537 . 1 . 1 81 81 LEU N N 15 119.102 0.04 . 1 . . . . . 81 L N . 27689 1 538 . 1 . 1 82 82 HIS H H 1 8.070 0.01 . 1 . . . . . 82 H HN . 27689 1 539 . 1 . 1 82 82 HIS HB2 H 1 3.445 0.04 . 2 . . . . . 82 H HB . 27689 1 540 . 1 . 1 82 82 HIS HB3 H 1 3.445 0.04 . 2 . . . . . 82 H HB . 27689 1 541 . 1 . 1 82 82 HIS C C 13 177.402 0.06 . 1 . . . . . 82 H CO . 27689 1 542 . 1 . 1 82 82 HIS CA C 13 58.047 0.13 . 1 . . . . . 82 H CA . 27689 1 543 . 1 . 1 82 82 HIS CB C 13 28.894 0.22 . 1 . . . . . 82 H CB . 27689 1 544 . 1 . 1 82 82 HIS N N 15 121.868 0.04 . 1 . . . . . 82 H N . 27689 1 545 . 1 . 1 83 83 ILE H H 1 8.532 0.01 . 1 . . . . . 83 I HN . 27689 1 546 . 1 . 1 83 83 ILE HA H 1 4.276 0.04 . 1 . . . . . 83 I HA . 27689 1 547 . 1 . 1 83 83 ILE HB H 1 1.862 0.04 . 1 . . . . . 83 I HB . 27689 1 548 . 1 . 1 83 83 ILE C C 13 177.317 0.06 . 1 . . . . . 83 I CO . 27689 1 549 . 1 . 1 83 83 ILE CA C 13 65.838 0.13 . 1 . . . . . 83 I CA . 27689 1 550 . 1 . 1 83 83 ILE CB C 13 38.224 0.22 . 1 . . . . . 83 I CB . 27689 1 551 . 1 . 1 83 83 ILE N N 15 119.514 0.04 . 1 . . . . . 83 I N . 27689 1 552 . 1 . 1 84 84 LEU H H 1 8.482 0.01 . 1 . . . . . 84 L HN . 27689 1 553 . 1 . 1 84 84 LEU HA H 1 3.837 0.04 . 1 . . . . . 84 L HA . 27689 1 554 . 1 . 1 84 84 LEU HB2 H 1 1.568 0.04 . 2 . . . . . 84 L HB . 27689 1 555 . 1 . 1 84 84 LEU HB3 H 1 1.568 0.04 . 2 . . . . . 84 L HB . 27689 1 556 . 1 . 1 84 84 LEU C C 13 178.368 0.06 . 1 . . . . . 84 L CO . 27689 1 557 . 1 . 1 84 84 LEU CA C 13 58.655 0.13 . 1 . . . . . 84 L CA . 27689 1 558 . 1 . 1 84 84 LEU CB C 13 42.096 0.22 . 1 . . . . . 84 L CB . 27689 1 559 . 1 . 1 84 84 LEU N N 15 119.214 0.04 . 1 . . . . . 84 L N . 27689 1 560 . 1 . 1 85 85 THR H H 1 8.353 0.01 . 1 . . . . . 85 T HN . 27689 1 561 . 1 . 1 85 85 THR C C 13 176.542 0.06 . 1 . . . . . 85 T CO . 27689 1 562 . 1 . 1 85 85 THR CA C 13 67.124 0.13 . 1 . . . . . 85 T CA . 27689 1 563 . 1 . 1 85 85 THR CB C 13 68.833 0.22 . 1 . . . . . 85 T CB . 27689 1 564 . 1 . 1 85 85 THR N N 15 114.414 0.04 . 1 . . . . . 85 T N . 27689 1 565 . 1 . 1 86 86 GLN H H 1 7.902 0.01 . 1 . . . . . 86 Q HN . 27689 1 566 . 1 . 1 86 86 GLN HA H 1 4.011 0.04 . 1 . . . . . 86 Q HA . 27689 1 567 . 1 . 1 86 86 GLN HB2 H 1 2.026 0.04 . 2 . . . . . 86 Q HB . 27689 1 568 . 1 . 1 86 86 GLN HB3 H 1 2.026 0.04 . 2 . . . . . 86 Q HB . 27689 1 569 . 1 . 1 86 86 GLN C C 13 179.243 0.06 . 1 . . . . . 86 Q CO . 27689 1 570 . 1 . 1 86 86 GLN CA C 13 59.045 0.13 . 1 . . . . . 86 Q CA . 27689 1 571 . 1 . 1 86 86 GLN CB C 13 29.313 0.22 . 1 . . . . . 86 Q CB . 27689 1 572 . 1 . 1 86 86 GLN N N 15 119.479 0.04 . 1 . . . . . 86 Q N . 27689 1 573 . 1 . 1 87 87 LEU H H 1 8.560 0.01 . 1 . . . . . 87 L HN . 27689 1 574 . 1 . 1 87 87 LEU HA H 1 4.161 0.04 . 1 . . . . . 87 L HA . 27689 1 575 . 1 . 1 87 87 LEU C C 13 179.968 0.06 . 1 . . . . . 87 L CO . 27689 1 576 . 1 . 1 87 87 LEU CA C 13 58.502 0.13 . 1 . . . . . 87 L CA . 27689 1 577 . 1 . 1 87 87 LEU CB C 13 41.457 0.22 . 1 . . . . . 87 L CB . 27689 1 578 . 1 . 1 87 87 LEU N N 15 119.568 0.04 . 1 . . . . . 87 L N . 27689 1 579 . 1 . 1 88 88 ARG H H 1 8.618 0.01 . 1 . . . . . 88 R HN . 27689 1 580 . 1 . 1 88 88 ARG C C 13 179.266 0.06 . 1 . . . . . 88 R CO . 27689 1 581 . 1 . 1 88 88 ARG CA C 13 59.828 0.13 . 1 . . . . . 88 R CA . 27689 1 582 . 1 . 1 88 88 ARG CB C 13 30.675 0.22 . 1 . . . . . 88 R CB . 27689 1 583 . 1 . 1 88 88 ARG N N 15 119.302 0.04 . 1 . . . . . 88 R N . 27689 1 584 . 1 . 1 89 89 GLN H H 1 7.756 0.01 . 1 . . . . . 89 Q HN . 27689 1 585 . 1 . 1 89 89 GLN HA H 1 4.233 0.04 . 1 . . . . . 89 Q HA . 27689 1 586 . 1 . 1 89 89 GLN HB2 H 1 2.173 0.04 . 2 . . . . . 89 Q HB . 27689 1 587 . 1 . 1 89 89 GLN HB3 H 1 2.173 0.04 . 2 . . . . . 89 Q HB . 27689 1 588 . 1 . 1 89 89 GLN C C 13 176.371 0.06 . 1 . . . . . 89 Q CO . 27689 1 589 . 1 . 1 89 89 GLN CA C 13 57.078 0.13 . 1 . . . . . 89 Q CA . 27689 1 590 . 1 . 1 89 89 GLN CB C 13 29.015 0.22 . 1 . . . . . 89 Q CB . 27689 1 591 . 1 . 1 89 89 GLN N N 15 116.889 0.04 . 1 . . . . . 89 Q N . 27689 1 592 . 1 . 1 90 90 ASN H H 1 7.630 0.01 . 1 . . . . . 90 N HN . 27689 1 593 . 1 . 1 90 90 ASN HA H 1 4.966 0.04 . 1 . . . . . 90 N HA . 27689 1 594 . 1 . 1 90 90 ASN HB2 H 1 3.139 0.04 . 2 . . . . . 90 N HB2 . 27689 1 595 . 1 . 1 90 90 ASN HB3 H 1 2.769 0.04 . 2 . . . . . 90 N HB3 . 27689 1 596 . 1 . 1 90 90 ASN C C 13 174.626 0.06 . 1 . . . . . 90 N CO . 27689 1 597 . 1 . 1 90 90 ASN CA C 13 53.097 0.13 . 1 . . . . . 90 N CA . 27689 1 598 . 1 . 1 90 90 ASN CB C 13 39.213 0.22 . 1 . . . . . 90 N CB . 27689 1 599 . 1 . 1 90 90 ASN N N 15 118.413 0.04 . 1 . . . . . 90 N N . 27689 1 600 . 1 . 1 91 91 GLY H H 1 7.792 0.01 . 1 . . . . . 91 G HN . 27689 1 601 . 1 . 1 91 91 GLY HA2 H 1 3.574 0.04 . 2 . . . . . 91 G HA . 27689 1 602 . 1 . 1 91 91 GLY HA3 H 1 3.574 0.04 . 2 . . . . . 91 G HA . 27689 1 603 . 1 . 1 91 91 GLY C C 13 174.711 0.06 . 1 . . . . . 91 G CO . 27689 1 604 . 1 . 1 91 91 GLY CA C 13 45.428 0.13 . 1 . . . . . 91 G CA . 27689 1 605 . 1 . 1 91 91 GLY N N 15 104.388 0.04 . 1 . . . . . 91 G N . 27689 1 606 . 1 . 1 92 92 PHE H H 1 7.926 0.01 . 1 . . . . . 92 F HN . 27689 1 607 . 1 . 1 92 92 PHE HA H 1 4.953 0.04 . 1 . . . . . 92 F HA . 27689 1 608 . 1 . 1 92 92 PHE HB2 H 1 2.526 0.04 . 2 . . . . . 92 F HB2 . 27689 1 609 . 1 . 1 92 92 PHE HB3 H 1 2.921 0.04 . 2 . . . . . 92 F HB3 . 27689 1 610 . 1 . 1 92 92 PHE C C 13 176.566 0.06 . 1 . . . . . 92 F CO . 27689 1 611 . 1 . 1 92 92 PHE CA C 13 56.514 0.13 . 1 . . . . . 92 F CA . 27689 1 612 . 1 . 1 92 92 PHE CB C 13 37.270 0.22 . 1 . . . . . 92 F CB . 27689 1 613 . 1 . 1 92 92 PHE N N 15 120.145 0.04 . 1 . . . . . 92 F N . 27689 1 614 . 1 . 1 93 93 GLY H H 1 8.318 0.01 . 1 . . . . . 93 G HN . 27689 1 615 . 1 . 1 93 93 GLY HA2 H 1 3.897 0.04 . 2 . . . . . 93 G HA . 27689 1 616 . 1 . 1 93 93 GLY HA3 H 1 3.897 0.04 . 2 . . . . . 93 G HA . 27689 1 617 . 1 . 1 93 93 GLY C C 13 173.713 0.06 . 1 . . . . . 93 G CO . 27689 1 618 . 1 . 1 93 93 GLY CA C 13 47.204 0.13 . 1 . . . . . 93 G CA . 27689 1 619 . 1 . 1 93 93 GLY N N 15 106.879 0.04 . 1 . . . . . 93 G N . 27689 1 620 . 1 . 1 94 94 HIS H H 1 8.533 0.01 . 1 . . . . . 94 H HN . 27689 1 621 . 1 . 1 94 94 HIS HA H 1 4.644 0.04 . 1 . . . . . 94 H HA . 27689 1 622 . 1 . 1 94 94 HIS HB2 H 1 3.180 0.04 . 2 . . . . . 94 H HB . 27689 1 623 . 1 . 1 94 94 HIS HB3 H 1 3.180 0.04 . 2 . . . . . 94 H HB . 27689 1 624 . 1 . 1 94 94 HIS C C 13 175.298 0.06 . 1 . . . . . 94 H CO . 27689 1 625 . 1 . 1 94 94 HIS CA C 13 55.733 0.13 . 1 . . . . . 94 H CA . 27689 1 626 . 1 . 1 94 94 HIS CB C 13 29.650 0.22 . 1 . . . . . 94 H CB . 27689 1 627 . 1 . 1 94 94 HIS N N 15 115.448 0.04 . 1 . . . . . 94 H N . 27689 1 628 . 1 . 1 95 95 LEU H H 1 7.249 0.01 . 1 . . . . . 95 L HN . 27689 1 629 . 1 . 1 95 95 LEU HA H 1 4.317 0.04 . 1 . . . . . 95 L HA . 27689 1 630 . 1 . 1 95 95 LEU HB2 H 1 1.815 0.04 . 2 . . . . . 95 L HB . 27689 1 631 . 1 . 1 95 95 LEU HB3 H 1 1.815 0.04 . 2 . . . . . 95 L HB . 27689 1 632 . 1 . 1 95 95 LEU C C 13 176.707 0.06 . 1 . . . . . 95 L CO . 27689 1 633 . 1 . 1 95 95 LEU CA C 13 55.231 0.13 . 1 . . . . . 95 L CA . 27689 1 634 . 1 . 1 95 95 LEU CB C 13 42.262 0.22 . 1 . . . . . 95 L CB . 27689 1 635 . 1 . 1 95 95 LEU N N 15 119.953 0.04 . 1 . . . . . 95 L N . 27689 1 636 . 1 . 1 96 96 ILE H H 1 9.604 0.01 . 1 . . . . . 96 I HN . 27689 1 637 . 1 . 1 96 96 ILE HA H 1 4.389 0.04 . 1 . . . . . 96 I HA . 27689 1 638 . 1 . 1 96 96 ILE HB H 1 1.939 0.04 . 1 . . . . . 96 I HB . 27689 1 639 . 1 . 1 96 96 ILE C C 13 175.712 0.06 . 1 . . . . . 96 I CO . 27689 1 640 . 1 . 1 96 96 ILE CA C 13 61.121 0.13 . 1 . . . . . 96 I CA . 27689 1 641 . 1 . 1 96 96 ILE CB C 13 41.035 0.22 . 1 . . . . . 96 I CB . 27689 1 642 . 1 . 1 96 96 ILE N N 15 118.044 0.04 . 1 . . . . . 96 I N . 27689 1 643 . 1 . 1 97 97 SER H H 1 8.083 0.01 . 1 . . . . . 97 S HN . 27689 1 644 . 1 . 1 97 97 SER HA H 1 4.709 0.04 . 1 . . . . . 97 S HA . 27689 1 645 . 1 . 1 97 97 SER HB2 H 1 3.927 0.04 . 2 . . . . . 97 S HB . 27689 1 646 . 1 . 1 97 97 SER HB3 H 1 3.927 0.04 . 2 . . . . . 97 S HB . 27689 1 647 . 1 . 1 97 97 SER C C 13 171.714 0.06 . 1 . . . . . 97 S CO . 27689 1 648 . 1 . 1 97 97 SER CA C 13 57.764 0.13 . 1 . . . . . 97 S CA . 27689 1 649 . 1 . 1 97 97 SER CB C 13 65.669 0.22 . 1 . . . . . 97 S CB . 27689 1 650 . 1 . 1 97 97 SER N N 15 114.730 0.04 . 1 . . . . . 97 S N . 27689 1 651 . 1 . 1 98 98 ILE H H 1 8.551 0.01 . 1 . . . . . 98 I HN . 27689 1 652 . 1 . 1 98 98 ILE HB H 1 1.515 0.04 . 1 . . . . . 98 I HB . 27689 1 653 . 1 . 1 98 98 ILE C C 13 173.848 0.06 . 1 . . . . . 98 I CO . 27689 1 654 . 1 . 1 98 98 ILE CA C 13 59.648 0.13 . 1 . . . . . 98 I CA . 27689 1 655 . 1 . 1 98 98 ILE CB C 13 42.030 0.22 . 1 . . . . . 98 I CB . 27689 1 656 . 1 . 1 98 98 ILE N N 15 119.534 0.04 . 1 . . . . . 98 I N . 27689 1 657 . 1 . 1 99 99 GLU H H 1 8.909 0.01 . 1 . . . . . 99 E HN . 27689 1 658 . 1 . 1 99 99 GLU HA H 1 4.749 0.04 . 1 . . . . . 99 E HA . 27689 1 659 . 1 . 1 99 99 GLU HB2 H 1 2.042 0.04 . 2 . . . . . 99 E HB . 27689 1 660 . 1 . 1 99 99 GLU HB3 H 1 2.042 0.04 . 2 . . . . . 99 E HB . 27689 1 661 . 1 . 1 99 99 GLU C C 13 173.767 0.06 . 1 . . . . . 99 E CO . 27689 1 662 . 1 . 1 99 99 GLU CA C 13 54.382 0.13 . 1 . . . . . 99 E CA . 27689 1 663 . 1 . 1 99 99 GLU CB C 13 33.798 0.22 . 1 . . . . . 99 E CB . 27689 1 664 . 1 . 1 99 99 GLU N N 15 127.976 0.04 . 1 . . . . . 99 E N . 27689 1 665 . 1 . 1 100 100 VAL H H 1 9.544 0.01 . 1 . . . . . 100 V HN . 27689 1 666 . 1 . 1 100 100 VAL HA H 1 4.991 0.04 . 1 . . . . . 100 V HA . 27689 1 667 . 1 . 1 100 100 VAL HB H 1 2.018 0.04 . 1 . . . . . 100 V HB . 27689 1 668 . 1 . 1 100 100 VAL C C 13 175.710 0.06 . 1 . . . . . 100 V CO . 27689 1 669 . 1 . 1 100 100 VAL CA C 13 60.558 0.13 . 1 . . . . . 100 V CA . 27689 1 670 . 1 . 1 100 100 VAL CB C 13 33.050 0.22 . 1 . . . . . 100 V CB . 27689 1 671 . 1 . 1 100 100 VAL N N 15 124.480 0.04 . 1 . . . . . 100 V N . 27689 1 672 . 1 . 1 101 101 ARG H H 1 9.257 0.01 . 1 . . . . . 101 R HN . 27689 1 673 . 1 . 1 101 101 ARG HA H 1 4.943 0.04 . 1 . . . . . 101 R HA . 27689 1 674 . 1 . 1 101 101 ARG C C 13 174.776 0.06 . 1 . . . . . 101 R CO . 27689 1 675 . 1 . 1 101 101 ARG CA C 13 53.793 0.13 . 1 . . . . . 101 R CA . 27689 1 676 . 1 . 1 101 101 ARG CB C 13 33.592 0.22 . 1 . . . . . 101 R CB . 27689 1 677 . 1 . 1 101 101 ARG N N 15 128.184 0.04 . 1 . . . . . 101 R N . 27689 1 678 . 1 . 1 102 102 VAL H H 1 8.877 0.01 . 1 . . . . . 102 V HN . 27689 1 679 . 1 . 1 102 102 VAL HA H 1 4.517 0.04 . 1 . . . . . 102 V HA . 27689 1 680 . 1 . 1 102 102 VAL HB H 1 2.008 0.04 . 1 . . . . . 102 V HB . 27689 1 681 . 1 . 1 102 102 VAL C C 13 176.334 0.06 . 1 . . . . . 102 V CO . 27689 1 682 . 1 . 1 102 102 VAL CA C 13 62.285 0.13 . 1 . . . . . 102 V CA . 27689 1 683 . 1 . 1 102 102 VAL CB C 13 32.087 0.22 . 1 . . . . . 102 V CB . 27689 1 684 . 1 . 1 102 102 VAL N N 15 122.009 0.04 . 1 . . . . . 102 V N . 27689 1 685 . 1 . 1 103 103 ASN H H 1 8.665 0.01 . 1 . . . . . 103 N HN . 27689 1 686 . 1 . 1 103 103 ASN HA H 1 5.154 0.04 . 1 . . . . . 103 N HA . 27689 1 687 . 1 . 1 103 103 ASN HB2 H 1 2.760 0.04 . 2 . . . . . 103 N HB . 27689 1 688 . 1 . 1 103 103 ASN HB3 H 1 2.760 0.04 . 2 . . . . . 103 N HB . 27689 1 689 . 1 . 1 103 103 ASN CA C 13 49.391 0.13 . 1 . . . . . 103 N CA . 27689 1 690 . 1 . 1 103 103 ASN N N 15 123.114 0.04 . 1 . . . . . 103 N N . 27689 1 691 . 1 . 1 104 104 PRO HB2 H 1 2.121 0.04 . 2 . . . . . 104 P HB2 . 27689 1 692 . 1 . 1 104 104 PRO HB3 H 1 2.478 0.04 . 2 . . . . . 104 P HB3 . 27689 1 693 . 1 . 1 104 104 PRO C C 13 178.248 0.06 . 1 . . . . . 104 P CO . 27689 1 694 . 1 . 1 104 104 PRO CA C 13 63.656 0.13 . 1 . . . . . 104 P CA . 27689 1 695 . 1 . 1 104 104 PRO CB C 13 32.361 0.22 . 1 . . . . . 104 P CB . 27689 1 696 . 1 . 1 105 105 GLU H H 1 7.769 0.01 . 1 . . . . . 105 E HN . 27689 1 697 . 1 . 1 105 105 GLU HA H 1 4.294 0.04 . 1 . . . . . 105 E HA . 27689 1 698 . 1 . 1 105 105 GLU HB2 H 1 1.935 0.04 . 2 . . . . . 105 E HB . 27689 1 699 . 1 . 1 105 105 GLU HB3 H 1 1.935 0.04 . 2 . . . . . 105 E HB . 27689 1 700 . 1 . 1 105 105 GLU C C 13 177.572 0.06 . 1 . . . . . 105 E CO . 27689 1 701 . 1 . 1 105 105 GLU CA C 13 57.058 0.13 . 1 . . . . . 105 E CA . 27689 1 702 . 1 . 1 105 105 GLU CB C 13 29.196 0.22 . 1 . . . . . 105 E CB . 27689 1 703 . 1 . 1 105 105 GLU N N 15 117.475 0.04 . 1 . . . . . 105 E N . 27689 1 704 . 1 . 1 106 106 LEU H H 1 7.458 0.01 . 1 . . . . . 106 L HN . 27689 1 705 . 1 . 1 106 106 LEU HA H 1 3.984 0.04 . 1 . . . . . 106 L HA . 27689 1 706 . 1 . 1 106 106 LEU HB2 H 1 1.508 0.04 . 2 . . . . . 106 L HB . 27689 1 707 . 1 . 1 106 106 LEU HB3 H 1 1.508 0.04 . 2 . . . . . 106 L HB . 27689 1 708 . 1 . 1 106 106 LEU C C 13 177.455 0.06 . 1 . . . . . 106 L CO . 27689 1 709 . 1 . 1 106 106 LEU CA C 13 56.758 0.13 . 1 . . . . . 106 L CA . 27689 1 710 . 1 . 1 106 106 LEU CB C 13 42.070 0.22 . 1 . . . . . 106 L CB . 27689 1 711 . 1 . 1 106 106 LEU N N 15 118.867 0.04 . 1 . . . . . 106 L N . 27689 1 712 . 1 . 1 107 107 TYR H H 1 7.797 0.01 . 1 . . . . . 107 Y HN . 27689 1 713 . 1 . 1 107 107 TYR HA H 1 4.434 0.04 . 1 . . . . . 107 Y HA . 27689 1 714 . 1 . 1 107 107 TYR HB2 H 1 3.104 0.04 . 2 . . . . . 107 Y HB . 27689 1 715 . 1 . 1 107 107 TYR HB3 H 1 3.104 0.04 . 2 . . . . . 107 Y HB . 27689 1 716 . 1 . 1 107 107 TYR C C 13 176.109 0.06 . 1 . . . . . 107 Y CO . 27689 1 717 . 1 . 1 107 107 TYR CA C 13 59.108 0.13 . 1 . . . . . 107 Y CA . 27689 1 718 . 1 . 1 107 107 TYR CB C 13 38.209 0.22 . 1 . . . . . 107 Y CB . 27689 1 719 . 1 . 1 107 107 TYR N N 15 118.130 0.04 . 1 . . . . . 107 Y N . 27689 1 720 . 1 . 1 108 108 ARG H H 1 7.723 0.01 . 1 . . . . . 108 R HN . 27689 1 721 . 1 . 1 108 108 ARG HA H 1 4.234 0.04 . 1 . . . . . 108 R HA . 27689 1 722 . 1 . 1 108 108 ARG HB2 H 1 1.764 0.04 . 2 . . . . . 108 R HB . 27689 1 723 . 1 . 1 108 108 ARG HB3 H 1 1.764 0.04 . 2 . . . . . 108 R HB . 27689 1 724 . 1 . 1 108 108 ARG C C 13 176.212 0.06 . 1 . . . . . 108 R CO . 27689 1 725 . 1 . 1 108 108 ARG CA C 13 56.347 0.13 . 1 . . . . . 108 R CA . 27689 1 726 . 1 . 1 108 108 ARG CB C 13 30.963 0.22 . 1 . . . . . 108 R CB . 27689 1 727 . 1 . 1 108 108 ARG N N 15 122.195 0.04 . 1 . . . . . 108 R N . 27689 1 728 . 1 . 1 109 109 GLN H H 1 8.199 0.01 . 1 . . . . . 109 Q HN . 27689 1 729 . 1 . 1 109 109 GLN HA H 1 4.257 0.04 . 1 . . . . . 109 Q HA . 27689 1 730 . 1 . 1 109 109 GLN HB2 H 1 2.043 0.04 . 2 . . . . . 109 Q HB . 27689 1 731 . 1 . 1 109 109 GLN HB3 H 1 2.043 0.04 . 2 . . . . . 109 Q HB . 27689 1 732 . 1 . 1 109 109 GLN C C 13 176.166 0.06 . 1 . . . . . 109 Q CO . 27689 1 733 . 1 . 1 109 109 GLN CA C 13 56.254 0.13 . 1 . . . . . 109 Q CA . 27689 1 734 . 1 . 1 109 109 GLN CB C 13 29.395 0.22 . 1 . . . . . 109 Q CB . 27689 1 735 . 1 . 1 109 109 GLN N N 15 120.702 0.04 . 1 . . . . . 109 Q N . 27689 1 736 . 1 . 1 110 110 SER H H 1 8.265 0.01 . 1 . . . . . 110 S HN . 27689 1 737 . 1 . 1 110 110 SER HA H 1 4.397 0.04 . 1 . . . . . 110 S HA . 27689 1 738 . 1 . 1 110 110 SER HB2 H 1 3.873 0.04 . 2 . . . . . 110 S HB . 27689 1 739 . 1 . 1 110 110 SER HB3 H 1 3.873 0.04 . 2 . . . . . 110 S HB . 27689 1 740 . 1 . 1 110 110 SER C C 13 174.372 0.06 . 1 . . . . . 110 S CO . 27689 1 741 . 1 . 1 110 110 SER CA C 13 58.619 0.13 . 1 . . . . . 110 S CA . 27689 1 742 . 1 . 1 110 110 SER CB C 13 63.814 0.22 . 1 . . . . . 110 S CB . 27689 1 743 . 1 . 1 110 110 SER N N 15 117.136 0.04 . 1 . . . . . 110 S N . 27689 1 744 . 1 . 1 111 111 LYS H H 1 8.290 0.01 . 1 . . . . . 111 K HN . 27689 1 745 . 1 . 1 111 111 LYS HA H 1 4.357 0.04 . 1 . . . . . 111 K HA . 27689 1 746 . 1 . 1 111 111 LYS HB2 H 1 1.793 0.04 . 2 . . . . . 111 K HB . 27689 1 747 . 1 . 1 111 111 LYS HB3 H 1 1.793 0.04 . 2 . . . . . 111 K HB . 27689 1 748 . 1 . 1 111 111 LYS C C 13 176.503 0.06 . 1 . . . . . 111 K CO . 27689 1 749 . 1 . 1 111 111 LYS CA C 13 56.362 0.13 . 1 . . . . . 111 K CA . 27689 1 750 . 1 . 1 111 111 LYS CB C 13 32.985 0.22 . 1 . . . . . 111 K CB . 27689 1 751 . 1 . 1 111 111 LYS N N 15 123.153 0.04 . 1 . . . . . 111 K N . 27689 1 752 . 1 . 1 112 112 ILE H H 1 8.229 0.01 . 1 . . . . . 112 I HN . 27689 1 753 . 1 . 1 112 112 ILE HA H 1 4.240 0.04 . 1 . . . . . 112 I HA . 27689 1 754 . 1 . 1 112 112 ILE HB H 1 1.901 0.04 . 1 . . . . . 112 I HB . 27689 1 755 . 1 . 1 112 112 ILE C C 13 176.596 0.06 . 1 . . . . . 112 I CO . 27689 1 756 . 1 . 1 112 112 ILE CA C 13 61.309 0.13 . 1 . . . . . 112 I CA . 27689 1 757 . 1 . 1 112 112 ILE CB C 13 38.576 0.22 . 1 . . . . . 112 I CB . 27689 1 758 . 1 . 1 112 112 ILE N N 15 122.221 0.04 . 1 . . . . . 112 I N . 27689 1 759 . 1 . 1 113 113 THR H H 1 8.286 0.01 . 1 . . . . . 113 T HN . 27689 1 760 . 1 . 1 113 113 THR HB H 1 4.377 0.04 . 1 . . . . . 113 T HB . 27689 1 761 . 1 . 1 113 113 THR C C 13 174.523 0.06 . 1 . . . . . 113 T CO . 27689 1 762 . 1 . 1 113 113 THR CA C 13 61.617 0.13 . 1 . . . . . 113 T CA . 27689 1 763 . 1 . 1 113 113 THR CB C 13 69.796 0.22 . 1 . . . . . 113 T CB . 27689 1 764 . 1 . 1 113 113 THR N N 15 118.198 0.04 . 1 . . . . . 113 T N . 27689 1 765 . 1 . 1 114 114 SER H H 1 8.370 0.01 . 1 . . . . . 114 S HN . 27689 1 766 . 1 . 1 114 114 SER HA H 1 4.481 0.04 . 1 . . . . . 114 S HA . 27689 1 767 . 1 . 1 114 114 SER HB2 H 1 3.892 0.04 . 2 . . . . . 114 S HB . 27689 1 768 . 1 . 1 114 114 SER HB3 H 1 3.892 0.04 . 2 . . . . . 114 S HB . 27689 1 769 . 1 . 1 114 114 SER C C 13 174.593 0.06 . 1 . . . . . 114 S CO . 27689 1 770 . 1 . 1 114 114 SER CA C 13 58.510 0.13 . 1 . . . . . 114 S CA . 27689 1 771 . 1 . 1 114 114 SER CB C 13 63.852 0.22 . 1 . . . . . 114 S CB . 27689 1 772 . 1 . 1 114 114 SER N N 15 117.971 0.04 . 1 . . . . . 114 S N . 27689 1 773 . 1 . 1 115 115 GLU H H 1 8.519 0.01 . 1 . . . . . 115 E HN . 27689 1 774 . 1 . 1 115 115 GLU HA H 1 4.326 0.04 . 1 . . . . . 115 E HA . 27689 1 775 . 1 . 1 115 115 GLU HB2 H 1 1.976 0.04 . 2 . . . . . 115 E HB . 27689 1 776 . 1 . 1 115 115 GLU HB3 H 1 1.976 0.04 . 2 . . . . . 115 E HB . 27689 1 777 . 1 . 1 115 115 GLU C C 13 176.108 0.06 . 1 . . . . . 115 E CO . 27689 1 778 . 1 . 1 115 115 GLU CA C 13 56.727 0.13 . 1 . . . . . 115 E CA . 27689 1 779 . 1 . 1 115 115 GLU CB C 13 30.269 0.22 . 1 . . . . . 115 E CB . 27689 1 780 . 1 . 1 115 115 GLU N N 15 122.642 0.04 . 1 . . . . . 115 E N . 27689 1 781 . 1 . 1 116 116 ASP H H 1 8.304 0.01 . 1 . . . . . 116 D HN . 27689 1 782 . 1 . 1 116 116 ASP HA H 1 4.610 0.04 . 1 . . . . . 116 D HA . 27689 1 783 . 1 . 1 116 116 ASP HB2 H 1 2.642 0.04 . 2 . . . . . 116 D HB . 27689 1 784 . 1 . 1 116 116 ASP HB3 H 1 2.642 0.04 . 2 . . . . . 116 D HB . 27689 1 785 . 1 . 1 116 116 ASP C C 13 174.872 0.06 . 1 . . . . . 116 D CO . 27689 1 786 . 1 . 1 116 116 ASP CA C 13 54.437 0.13 . 1 . . . . . 116 D CA . 27689 1 787 . 1 . 1 116 116 ASP CB C 13 41.197 0.22 . 1 . . . . . 116 D CB . 27689 1 788 . 1 . 1 116 116 ASP N N 15 121.308 0.04 . 1 . . . . . 116 D N . 27689 1 789 . 1 . 1 117 117 ALA H H 1 7.815 0.01 . 1 . . . . . 117 A HN . 27689 1 790 . 1 . 1 117 117 ALA HA H 1 4.121 0.04 . 1 . . . . . 117 A HA . 27689 1 791 . 1 . 1 117 117 ALA HB1 H 1 1.347 0.04 . 1 . . . . . 117 A HB . 27689 1 792 . 1 . 1 117 117 ALA HB2 H 1 1.347 0.04 . 1 . . . . . 117 A HB . 27689 1 793 . 1 . 1 117 117 ALA HB3 H 1 1.347 0.04 . 1 . . . . . 117 A HB . 27689 1 794 . 1 . 1 117 117 ALA C C 13 176.672 0.06 . 1 . . . . . 117 A CO . 27689 1 795 . 1 . 1 117 117 ALA CA C 13 53.964 0.13 . 1 . . . . . 117 A CA . 27689 1 796 . 1 . 1 117 117 ALA N N 15 129.514 0.04 . 1 . . . . . 117 A N . 27689 1 stop_ save_