data_52970 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52970 _Entry.Title ; Chemical shift assignments for Bora 1-120 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-14 _Entry.Accession_date 2025-03-14 _Entry.Last_release_date 2025-03-14 _Entry.Original_release_date 2025-03-14 _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 Jennifer Miles . A. . . 52970 2 Matthew Batchelor . . . . 52970 3 Martin Walko . . . . 52970 4 Vanda Gunning . . . . 52970 5 Andrew Wilson . J. . . 52970 6 Megan Wright . H. . . 52970 7 Richard Bayliss . . . . 52970 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52970 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 52970 '15N chemical shifts' 108 52970 '1H chemical shifts' 427 52970 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-01-05 . original BMRB . 52970 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52970 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s44319-025-00687-9 _Citation.Full_citation . _Citation.Title ; Bora Bridges Aurora-A Activation and Substrate Recognition of PLK1 ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'EMBO Rep.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jennifer Miles . . . . 52970 1 2 Matthew Batchelor . . . . 52970 1 3 Martin Walko . . . . 52970 1 4 Vanda Gunning . . . . 52970 1 5 Andrew Wilson . J. . . 52970 1 6 Megan Wright . H. . . 52970 1 7 Richard Bayliss . . . . 52970 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52970 _Assembly.ID 1 _Assembly.Name 'Bora 1-120' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Bora 1-120' 1 $entity_1 . . yes native no no . . . 52970 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52970 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMGDVKESKMQITPETPGR IPVLNPFESPSDYSNLHEQT LASPSVFKSTKLPTPGKFRW SIDQLAVINPVEIDPEDIHR QALYLSHSRIDKDVEDKRQK AIEEFFTKDVIVPSPWTDHE GK ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 GLY . 52970 1 2 0 SER . 52970 1 3 1 MET . 52970 1 4 2 GLY . 52970 1 5 3 ASP . 52970 1 6 4 VAL . 52970 1 7 5 LYS . 52970 1 8 6 GLU . 52970 1 9 7 SER . 52970 1 10 8 LYS . 52970 1 11 9 MET . 52970 1 12 10 GLN . 52970 1 13 11 ILE . 52970 1 14 12 THR . 52970 1 15 13 PRO . 52970 1 16 14 GLU . 52970 1 17 15 THR . 52970 1 18 16 PRO . 52970 1 19 17 GLY . 52970 1 20 18 ARG . 52970 1 21 19 ILE . 52970 1 22 20 PRO . 52970 1 23 21 VAL . 52970 1 24 22 LEU . 52970 1 25 23 ASN . 52970 1 26 24 PRO . 52970 1 27 25 PHE . 52970 1 28 26 GLU . 52970 1 29 27 SER . 52970 1 30 28 PRO . 52970 1 31 29 SER . 52970 1 32 30 ASP . 52970 1 33 31 TYR . 52970 1 34 32 SER . 52970 1 35 33 ASN . 52970 1 36 34 LEU . 52970 1 37 35 HIS . 52970 1 38 36 GLU . 52970 1 39 37 GLN . 52970 1 40 38 THR . 52970 1 41 39 LEU . 52970 1 42 40 ALA . 52970 1 43 41 SER . 52970 1 44 42 PRO . 52970 1 45 43 SER . 52970 1 46 44 VAL . 52970 1 47 45 PHE . 52970 1 48 46 LYS . 52970 1 49 47 SER . 52970 1 50 48 THR . 52970 1 51 49 LYS . 52970 1 52 50 LEU . 52970 1 53 51 PRO . 52970 1 54 52 THR . 52970 1 55 53 PRO . 52970 1 56 54 GLY . 52970 1 57 55 LYS . 52970 1 58 56 PHE . 52970 1 59 57 ARG . 52970 1 60 58 TRP . 52970 1 61 59 SER . 52970 1 62 60 ILE . 52970 1 63 61 ASP . 52970 1 64 62 GLN . 52970 1 65 63 LEU . 52970 1 66 64 ALA . 52970 1 67 65 VAL . 52970 1 68 66 ILE . 52970 1 69 67 ASN . 52970 1 70 68 PRO . 52970 1 71 69 VAL . 52970 1 72 70 GLU . 52970 1 73 71 ILE . 52970 1 74 72 ASP . 52970 1 75 73 PRO . 52970 1 76 74 GLU . 52970 1 77 75 ASP . 52970 1 78 76 ILE . 52970 1 79 77 HIS . 52970 1 80 78 ARG . 52970 1 81 79 GLN . 52970 1 82 80 ALA . 52970 1 83 81 LEU . 52970 1 84 82 TYR . 52970 1 85 83 LEU . 52970 1 86 84 SER . 52970 1 87 85 HIS . 52970 1 88 86 SER . 52970 1 89 87 ARG . 52970 1 90 88 ILE . 52970 1 91 89 ASP . 52970 1 92 90 LYS . 52970 1 93 91 ASP . 52970 1 94 92 VAL . 52970 1 95 93 GLU . 52970 1 96 94 ASP . 52970 1 97 95 LYS . 52970 1 98 96 ARG . 52970 1 99 97 GLN . 52970 1 100 98 LYS . 52970 1 101 99 ALA . 52970 1 102 100 ILE . 52970 1 103 101 GLU . 52970 1 104 102 GLU . 52970 1 105 103 PHE . 52970 1 106 104 PHE . 52970 1 107 105 THR . 52970 1 108 106 LYS . 52970 1 109 107 ASP . 52970 1 110 108 VAL . 52970 1 111 109 ILE . 52970 1 112 110 VAL . 52970 1 113 111 PRO . 52970 1 114 112 SER . 52970 1 115 113 PRO . 52970 1 116 114 TRP . 52970 1 117 115 THR . 52970 1 118 116 ASP . 52970 1 119 117 HIS . 52970 1 120 118 GLU . 52970 1 121 119 GLY . 52970 1 122 120 LYS . 52970 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 52970 1 . SER 2 2 52970 1 . MET 3 3 52970 1 . GLY 4 4 52970 1 . ASP 5 5 52970 1 . VAL 6 6 52970 1 . LYS 7 7 52970 1 . GLU 8 8 52970 1 . SER 9 9 52970 1 . LYS 10 10 52970 1 . MET 11 11 52970 1 . GLN 12 12 52970 1 . ILE 13 13 52970 1 . THR 14 14 52970 1 . PRO 15 15 52970 1 . GLU 16 16 52970 1 . THR 17 17 52970 1 . PRO 18 18 52970 1 . GLY 19 19 52970 1 . ARG 20 20 52970 1 . ILE 21 21 52970 1 . PRO 22 22 52970 1 . VAL 23 23 52970 1 . LEU 24 24 52970 1 . ASN 25 25 52970 1 . PRO 26 26 52970 1 . PHE 27 27 52970 1 . GLU 28 28 52970 1 . SER 29 29 52970 1 . PRO 30 30 52970 1 . SER 31 31 52970 1 . ASP 32 32 52970 1 . TYR 33 33 52970 1 . SER 34 34 52970 1 . ASN 35 35 52970 1 . LEU 36 36 52970 1 . HIS 37 37 52970 1 . GLU 38 38 52970 1 . GLN 39 39 52970 1 . THR 40 40 52970 1 . LEU 41 41 52970 1 . ALA 42 42 52970 1 . SER 43 43 52970 1 . PRO 44 44 52970 1 . SER 45 45 52970 1 . VAL 46 46 52970 1 . PHE 47 47 52970 1 . LYS 48 48 52970 1 . SER 49 49 52970 1 . THR 50 50 52970 1 . LYS 51 51 52970 1 . LEU 52 52 52970 1 . PRO 53 53 52970 1 . THR 54 54 52970 1 . PRO 55 55 52970 1 . GLY 56 56 52970 1 . LYS 57 57 52970 1 . PHE 58 58 52970 1 . ARG 59 59 52970 1 . TRP 60 60 52970 1 . SER 61 61 52970 1 . ILE 62 62 52970 1 . ASP 63 63 52970 1 . GLN 64 64 52970 1 . LEU 65 65 52970 1 . ALA 66 66 52970 1 . VAL 67 67 52970 1 . ILE 68 68 52970 1 . ASN 69 69 52970 1 . PRO 70 70 52970 1 . VAL 71 71 52970 1 . GLU 72 72 52970 1 . ILE 73 73 52970 1 . ASP 74 74 52970 1 . PRO 75 75 52970 1 . GLU 76 76 52970 1 . ASP 77 77 52970 1 . ILE 78 78 52970 1 . HIS 79 79 52970 1 . ARG 80 80 52970 1 . GLN 81 81 52970 1 . ALA 82 82 52970 1 . LEU 83 83 52970 1 . TYR 84 84 52970 1 . LEU 85 85 52970 1 . SER 86 86 52970 1 . HIS 87 87 52970 1 . SER 88 88 52970 1 . ARG 89 89 52970 1 . ILE 90 90 52970 1 . ASP 91 91 52970 1 . LYS 92 92 52970 1 . ASP 93 93 52970 1 . VAL 94 94 52970 1 . GLU 95 95 52970 1 . ASP 96 96 52970 1 . LYS 97 97 52970 1 . ARG 98 98 52970 1 . GLN 99 99 52970 1 . LYS 100 100 52970 1 . ALA 101 101 52970 1 . ILE 102 102 52970 1 . GLU 103 103 52970 1 . GLU 104 104 52970 1 . PHE 105 105 52970 1 . PHE 106 106 52970 1 . THR 107 107 52970 1 . LYS 108 108 52970 1 . ASP 109 109 52970 1 . VAL 110 110 52970 1 . ILE 111 111 52970 1 . VAL 112 112 52970 1 . PRO 113 113 52970 1 . SER 114 114 52970 1 . PRO 115 115 52970 1 . TRP 116 116 52970 1 . THR 117 117 52970 1 . ASP 118 118 52970 1 . HIS 119 119 52970 1 . GLU 120 120 52970 1 . GLY 121 121 52970 1 . LYS 122 122 52970 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52970 _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 . . . . . . . . . . . . . 52970 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52970 _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' . . . Escherichia coli . . . plasmid . . petSUMO . . . 52970 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52970 _Sample.ID 1 _Sample.Name 'Bora 1-120' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Bora 1-120' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 310 . . uM . . . . 52970 1 2 (K/H)3PO4 'natural abundance' . . . . . . 20 . . mM . . . . 52970 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52970 1 4 glycerol 'natural abundance' . . . . . . 2.5 . . % . . . . 52970 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 52970 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'phosphate buffer pH 6.8' _Sample_condition_list.Details '20 mM (K/H)3PO4 150 mM NaCl, 2.5% glycerol, pH 6.8' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.19 . M 52970 1 pH 6.8 . pH 52970 1 pressure 1 . atm 52970 1 temperature 283 . K 52970 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52970 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52970 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52970 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52970 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52970 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 'Analysis V2.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52970 3 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 52970 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '750 MHz' _NMR_spectrometer.Details 'Oxford Instruments spectrometer equipped with a 5 mm Bruker TCI cryoprobe and a Bruker Avance III HD console' _NMR_spectrometer.Manufacturer Oxford/Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52970 _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 no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 2 '2D 1H-13C HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 3 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 4 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 5 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 6 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 7 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 8 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 1 9 '3D HBHA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52970 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 52970 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 750 _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 water protons . . . . ppm 0 external indirect . . . . . . 52970 1 H 1 water protons . . . . ppm 0 external direct 1 . . . . . 52970 1 N 15 water protons . . . . ppm 0 external indirect . . . . . . 52970 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 52970 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Bora 1-120' _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' . . . 52970 1 2 '2D 1H-13C HSQC' . . . 52970 1 3 '3D HNCA' . . . 52970 1 4 '3D HN(CO)CA' . . . 52970 1 5 '3D HNCO' . . . 52970 1 6 '3D HN(CA)CO' . . . 52970 1 7 '3D HNCACB' . . . 52970 1 8 '3D HN(CO)CACB' . . . 52970 1 9 '3D HBHA(CO)NH' . . . 52970 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52970 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.870 . . . . . . . . -1 G HA2 . 52970 1 2 . 1 . 1 1 1 GLY CA C 13 43.435 . . . . . . . . -1 G CA . 52970 1 3 . 1 . 1 2 2 SER HA H 1 4.518 . . . . . . . . 0 S HA . 52970 1 4 . 1 . 1 2 2 SER HB2 H 1 3.858 . . 2 . . . . . 0 S HB2 . 52970 1 5 . 1 . 1 2 2 SER C C 13 174.850 . . . . . . . . 0 S C . 52970 1 6 . 1 . 1 2 2 SER CA C 13 58.335 . . . . . . . . 0 S CA . 52970 1 7 . 1 . 1 2 2 SER CB C 13 64.008 . . . . . . . . 0 S CB . 52970 1 8 . 1 . 1 3 3 MET H H 1 8.724 . . . . . . . . 1 M HN . 52970 1 9 . 1 . 1 3 3 MET HA H 1 4.496 . . . . . . . . 1 M HA . 52970 1 10 . 1 . 1 3 3 MET HB2 H 1 2.108 . . 2 . . . . . 1 M HB1 . 52970 1 11 . 1 . 1 3 3 MET HB3 H 1 2.013 . . 2 . . . . . 1 M HB2 . 52970 1 12 . 1 . 1 3 3 MET C C 13 176.829 . . . . . . . . 1 M C . 52970 1 13 . 1 . 1 3 3 MET CA C 13 55.832 . . . . . . . . 1 M CA . 52970 1 14 . 1 . 1 3 3 MET CB C 13 32.454 . . . . . . . . 1 M CB . 52970 1 15 . 1 . 1 3 3 MET N N 15 122.608 . . . . . . . . 1 M N . 52970 1 16 . 1 . 1 4 4 GLY H H 1 8.451 . . . . . . . . 2 G HN . 52970 1 17 . 1 . 1 4 4 GLY HA2 H 1 3.918 . . . . . . . . 2 G HA2 . 52970 1 18 . 1 . 1 4 4 GLY C C 13 173.793 . . . . . . . . 2 G C . 52970 1 19 . 1 . 1 4 4 GLY CA C 13 45.256 . . . . . . . . 2 G CA . 52970 1 20 . 1 . 1 4 4 GLY N N 15 110.015 . . . . . . . . 2 G N . 52970 1 21 . 1 . 1 5 5 ASP H H 1 8.254 . . . . . . . . 3 D HN . 52970 1 22 . 1 . 1 5 5 ASP HA H 1 4.585 . . . . . . . . 3 D HA . 52970 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.675 . . 2 . . . . . 3 D HB1 . 52970 1 24 . 1 . 1 5 5 ASP HB3 H 1 2.572 . . 2 . . . . . 3 D HB2 . 52970 1 25 . 1 . 1 5 5 ASP C C 13 176.397 . . . . . . . . 3 D C . 52970 1 26 . 1 . 1 5 5 ASP CA C 13 54.328 . . . . . . . . 3 D CA . 52970 1 27 . 1 . 1 5 5 ASP CB C 13 41.192 . . . . . . . . 3 D CB . 52970 1 28 . 1 . 1 5 5 ASP N N 15 120.842 . . . . . . . . 3 D N . 52970 1 29 . 1 . 1 6 6 VAL H H 1 8.165 . . . . . . . . 4 V HN . 52970 1 30 . 1 . 1 6 6 VAL HA H 1 4.051 . . . . . . . . 4 V HA . 52970 1 31 . 1 . 1 6 6 VAL HB H 1 2.069 . . . . . . . . 4 V HB . 52970 1 32 . 1 . 1 6 6 VAL C C 13 176.394 . . . . . . . . 4 V C . 52970 1 33 . 1 . 1 6 6 VAL CA C 13 62.535 . . . . . . . . 4 V CA . 52970 1 34 . 1 . 1 6 6 VAL CB C 13 32.583 . . . . . . . . 4 V CB . 52970 1 35 . 1 . 1 6 6 VAL N N 15 121.039 . . . . . . . . 4 V N . 52970 1 36 . 1 . 1 7 7 LYS H H 1 8.502 . . . . . . . . 5 K HN . 52970 1 37 . 1 . 1 7 7 LYS HA H 1 4.271 . . . . . . . . 5 K HA . 52970 1 38 . 1 . 1 7 7 LYS HB2 H 1 1.796 . . 2 . . . . . 5 K HB1 . 52970 1 39 . 1 . 1 7 7 LYS HB3 H 1 1.752 . . 2 . . . . . 5 K HB2 . 52970 1 40 . 1 . 1 7 7 LYS C C 13 176.688 . . . . . . . . 5 K C . 52970 1 41 . 1 . 1 7 7 LYS CA C 13 56.395 . . . . . . . . 5 K CA . 52970 1 42 . 1 . 1 7 7 LYS CB C 13 32.885 . . . . . . . . 5 K CB . 52970 1 43 . 1 . 1 7 7 LYS N N 15 125.477 . . . . . . . . 5 K N . 52970 1 44 . 1 . 1 8 8 GLU H H 1 8.469 . . . . . . . . 6 E HN . 52970 1 45 . 1 . 1 8 8 GLU HA H 1 4.247 . . . . . . . . 6 E HA . 52970 1 46 . 1 . 1 8 8 GLU HB2 H 1 2.022 . . 2 . . . . . 6 E HB1 . 52970 1 47 . 1 . 1 8 8 GLU HB3 H 1 1.929 . . 2 . . . . . 6 E HB2 . 52970 1 48 . 1 . 1 8 8 GLU C C 13 176.541 . . . . . . . . 6 E C . 52970 1 49 . 1 . 1 8 8 GLU CA C 13 56.645 . . . . . . . . 6 E CA . 52970 1 50 . 1 . 1 8 8 GLU CB C 13 30.303 . . . . . . . . 6 E CB . 52970 1 51 . 1 . 1 8 8 GLU N N 15 122.253 . . . . . . . . 6 E N . 52970 1 52 . 1 . 1 9 9 SER H H 1 8.447 . . . . . . . . 7 S HN . 52970 1 53 . 1 . 1 9 9 SER HA H 1 4.396 . . . . . . . . 7 S HA . 52970 1 54 . 1 . 1 9 9 SER HB2 H 1 3.836 . . 2 . . . . . 7 S HB2 . 52970 1 55 . 1 . 1 9 9 SER C C 13 174.611 . . . . . . . . 7 S C . 52970 1 56 . 1 . 1 9 9 SER CA C 13 58.447 . . . . . . . . 7 S CA . 52970 1 57 . 1 . 1 9 9 SER CB C 13 63.760 . . . . . . . . 7 S CB . 52970 1 58 . 1 . 1 9 9 SER N N 15 117.681 . . . . . . . . 7 S N . 52970 1 59 . 1 . 1 10 10 LYS H H 1 8.438 . . . . . . . . 8 K HN . 52970 1 60 . 1 . 1 10 10 LYS HA H 1 4.318 . . . . . . . . 8 K HA . 52970 1 61 . 1 . 1 10 10 LYS HB2 H 1 1.827 . . 2 . . . . . 8 K HB1 . 52970 1 62 . 1 . 1 10 10 LYS HB3 H 1 1.729 . . 2 . . . . . 8 K HB2 . 52970 1 63 . 1 . 1 10 10 LYS C C 13 176.495 . . . . . . . . 8 K C . 52970 1 64 . 1 . 1 10 10 LYS CA C 13 56.238 . . . . . . . . 8 K CA . 52970 1 65 . 1 . 1 10 10 LYS CB C 13 32.937 . . . . . . . . 8 K CB . 52970 1 66 . 1 . 1 10 10 LYS N N 15 123.455 . . . . . . . . 8 K N . 52970 1 67 . 1 . 1 11 11 MET H H 1 8.348 . . . . . . . . 9 M HN . 52970 1 68 . 1 . 1 11 11 MET HA H 1 4.407 . . . . . . . . 9 M HA . 52970 1 69 . 1 . 1 11 11 MET HB2 H 1 2.023 . . 2 . . . . . 9 M HB1 . 52970 1 70 . 1 . 1 11 11 MET HB3 H 1 1.967 . . 2 . . . . . 9 M HB2 . 52970 1 71 . 1 . 1 11 11 MET C C 13 175.963 . . . . . . . . 9 M C . 52970 1 72 . 1 . 1 11 11 MET CA C 13 55.485 . . . . . . . . 9 M CA . 52970 1 73 . 1 . 1 11 11 MET CB C 13 32.793 . . . . . . . . 9 M CB . 52970 1 74 . 1 . 1 11 11 MET N N 15 121.429 . . . . . . . . 9 M N . 52970 1 75 . 1 . 1 12 12 GLN H H 1 8.455 . . . . . . . . 10 Q HN . 52970 1 76 . 1 . 1 12 12 GLN HA H 1 4.332 . . . . . . . . 10 Q HA . 52970 1 77 . 1 . 1 12 12 GLN HB2 H 1 2.037 . . 2 . . . . . 10 Q HB1 . 52970 1 78 . 1 . 1 12 12 GLN HB3 H 1 1.941 . . 2 . . . . . 10 Q HB2 . 52970 1 79 . 1 . 1 12 12 GLN C C 13 175.561 . . . . . . . . 10 Q C . 52970 1 80 . 1 . 1 12 12 GLN CA C 13 55.610 . . . . . . . . 10 Q CA . 52970 1 81 . 1 . 1 12 12 GLN CB C 13 29.500 . . . . . . . . 10 Q CB . 52970 1 82 . 1 . 1 12 12 GLN N N 15 122.470 . . . . . . . . 10 Q N . 52970 1 83 . 1 . 1 13 13 ILE H H 1 8.354 . . . . . . . . 11 I HN . 52970 1 84 . 1 . 1 13 13 ILE HA H 1 4.202 . . . . . . . . 11 I HA . 52970 1 85 . 1 . 1 13 13 ILE HB H 1 1.814 . . . . . . . . 11 I HB . 52970 1 86 . 1 . 1 13 13 ILE C C 13 176.251 . . . . . . . . 11 I C . 52970 1 87 . 1 . 1 13 13 ILE CA C 13 60.903 . . . . . . . . 11 I CA . 52970 1 88 . 1 . 1 13 13 ILE CB C 13 38.738 . . . . . . . . 11 I CB . 52970 1 89 . 1 . 1 13 13 ILE N N 15 123.306 . . . . . . . . 11 I N . 52970 1 90 . 1 . 1 14 14 THR H H 1 8.458 . . . . . . . . 12 T HN . 52970 1 91 . 1 . 1 14 14 THR HA H 1 4.599 . . . . . . . . 12 T HA . 52970 1 92 . 1 . 1 14 14 THR C C 13 172.696 . . . . . . . . 12 T C . 52970 1 93 . 1 . 1 14 14 THR CA C 13 59.720 . . . . . . . . 12 T CA . 52970 1 94 . 1 . 1 14 14 THR CB C 13 69.755 . . . . . . . . 12 T CB . 52970 1 95 . 1 . 1 14 14 THR N N 15 122.100 . . . . . . . . 12 T N . 52970 1 96 . 1 . 1 15 15 PRO HA H 1 4.377 . . . . . . . . 13 P HA . 52970 1 97 . 1 . 1 15 15 PRO HB2 H 1 2.284 . . 2 . . . . . 13 P HB1 . 52970 1 98 . 1 . 1 15 15 PRO HB3 H 1 1.877 . . 2 . . . . . 13 P HB2 . 52970 1 99 . 1 . 1 15 15 PRO C C 13 176.737 . . . . . . . . 13 P C . 52970 1 100 . 1 . 1 15 15 PRO CA C 13 63.147 . . . . . . . . 13 P CA . 52970 1 101 . 1 . 1 15 15 PRO CB C 13 32.236 . . . . . . . . 13 P CB . 52970 1 102 . 1 . 1 16 16 GLU H H 1 8.552 . . . . . . . . 14 E HN . 52970 1 103 . 1 . 1 16 16 GLU HA H 1 4.250 . . . . . . . . 14 E HA . 52970 1 104 . 1 . 1 16 16 GLU HB2 H 1 1.992 . . 2 . . . . . 14 E HB1 . 52970 1 105 . 1 . 1 16 16 GLU HB3 H 1 1.902 . . 2 . . . . . 14 E HB2 . 52970 1 106 . 1 . 1 16 16 GLU C C 13 176.487 . . . . . . . . 14 E C . 52970 1 107 . 1 . 1 16 16 GLU CA C 13 56.523 . . . . . . . . 14 E CA . 52970 1 108 . 1 . 1 16 16 GLU CB C 13 30.323 . . . . . . . . 14 E CB . 52970 1 109 . 1 . 1 16 16 GLU N N 15 121.180 . . . . . . . . 14 E N . 52970 1 110 . 1 . 1 17 17 THR H H 1 8.366 . . . . . . . . 15 T HN . 52970 1 111 . 1 . 1 17 17 THR HA H 1 4.541 . . . . . . . . 15 T HA . 52970 1 112 . 1 . 1 17 17 THR C C 13 172.783 . . . . . . . . 15 T C . 52970 1 113 . 1 . 1 17 17 THR CA C 13 59.740 . . . . . . . . 15 T CA . 52970 1 114 . 1 . 1 17 17 THR CB C 13 69.840 . . . . . . . . 15 T CB . 52970 1 115 . 1 . 1 17 17 THR N N 15 118.333 . . . . . . . . 15 T N . 52970 1 116 . 1 . 1 18 18 PRO HA H 1 4.389 . . . . . . . . 16 P HA . 52970 1 117 . 1 . 1 18 18 PRO HB2 H 1 2.286 . . 2 . . . . . 16 P HB1 . 52970 1 118 . 1 . 1 18 18 PRO HB3 H 1 1.911 . . 2 . . . . . 16 P HB2 . 52970 1 119 . 1 . 1 18 18 PRO C C 13 177.461 . . . . . . . . 16 P C . 52970 1 120 . 1 . 1 18 18 PRO CA C 13 63.454 . . . . . . . . 16 P CA . 52970 1 121 . 1 . 1 18 18 PRO CB C 13 32.190 . . . . . . . . 16 P CB . 52970 1 122 . 1 . 1 19 19 GLY H H 1 8.565 . . . . . . . . 17 G HN . 52970 1 123 . 1 . 1 19 19 GLY HA2 H 1 3.895 . . . . . . . . 17 G HA2 . 52970 1 124 . 1 . 1 19 19 GLY C C 13 173.873 . . . . . . . . 17 G C . 52970 1 125 . 1 . 1 19 19 GLY CA C 13 45.183 . . . . . . . . 17 G CA . 52970 1 126 . 1 . 1 19 19 GLY N N 15 109.591 . . . . . . . . 17 G N . 52970 1 127 . 1 . 1 20 20 ARG H H 1 8.155 . . . . . . . . 18 R HN . 52970 1 128 . 1 . 1 20 20 ARG HA H 1 4.306 . . . . . . . . 18 R HA . 52970 1 129 . 1 . 1 20 20 ARG HB2 H 1 1.776 . . 2 . . . . . 18 R HB1 . 52970 1 130 . 1 . 1 20 20 ARG HB3 H 1 1.705 . . 2 . . . . . 18 R HB2 . 52970 1 131 . 1 . 1 20 20 ARG C C 13 176.127 . . . . . . . . 18 R C . 52970 1 132 . 1 . 1 20 20 ARG CA C 13 55.911 . . . . . . . . 18 R CA . 52970 1 133 . 1 . 1 20 20 ARG CB C 13 30.848 . . . . . . . . 18 R CB . 52970 1 134 . 1 . 1 20 20 ARG N N 15 120.726 . . . . . . . . 18 R N . 52970 1 135 . 1 . 1 21 21 ILE H H 1 8.334 . . . . . . . . 19 I HN . 52970 1 136 . 1 . 1 21 21 ILE HB H 1 1.831 . . . . . . . . 19 I HB . 52970 1 137 . 1 . 1 21 21 ILE C C 13 174.577 . . . . . . . . 19 I C . 52970 1 138 . 1 . 1 21 21 ILE CA C 13 58.642 . . . . . . . . 19 I CA . 52970 1 139 . 1 . 1 21 21 ILE CB C 13 38.444 . . . . . . . . 19 I CB . 52970 1 140 . 1 . 1 21 21 ILE N N 15 124.694 . . . . . . . . 19 I N . 52970 1 141 . 1 . 1 22 22 PRO HA H 1 4.376 . . . . . . . . 20 P HA . 52970 1 142 . 1 . 1 22 22 PRO HB2 H 1 2.228 . . 2 . . . . . 20 P HB1 . 52970 1 143 . 1 . 1 22 22 PRO HB3 H 1 1.804 . . 2 . . . . . 20 P HB2 . 52970 1 144 . 1 . 1 22 22 PRO C C 13 176.432 . . . . . . . . 20 P C . 52970 1 145 . 1 . 1 22 22 PRO CA C 13 63.117 . . . . . . . . 20 P CA . 52970 1 146 . 1 . 1 22 22 PRO CB C 13 32.250 . . . . . . . . 20 P CB . 52970 1 147 . 1 . 1 23 23 VAL H H 1 8.266 . . . . . . . . 21 V HN . 52970 1 148 . 1 . 1 23 23 VAL HA H 1 4.008 . . . . . . . . 21 V HA . 52970 1 149 . 1 . 1 23 23 VAL HB H 1 1.982 . . . . . . . . 21 V HB . 52970 1 150 . 1 . 1 23 23 VAL C C 13 176.000 . . . . . . . . 21 V C . 52970 1 151 . 1 . 1 23 23 VAL CA C 13 62.139 . . . . . . . . 21 V CA . 52970 1 152 . 1 . 1 23 23 VAL CB C 13 32.844 . . . . . . . . 21 V CB . 52970 1 153 . 1 . 1 23 23 VAL N N 15 121.246 . . . . . . . . 21 V N . 52970 1 154 . 1 . 1 24 24 LEU H H 1 8.385 . . . . . . . . 22 L HN . 52970 1 155 . 1 . 1 24 24 LEU HA H 1 4.311 . . . . . . . . 22 L HA . 52970 1 156 . 1 . 1 24 24 LEU HB2 H 1 1.559 . . 2 . . . . . 22 L HB1 . 52970 1 157 . 1 . 1 24 24 LEU HB3 H 1 1.480 . . 2 . . . . . 22 L HB2 . 52970 1 158 . 1 . 1 24 24 LEU C C 13 176.508 . . . . . . . . 22 L C . 52970 1 159 . 1 . 1 24 24 LEU CA C 13 54.908 . . . . . . . . 22 L CA . 52970 1 160 . 1 . 1 24 24 LEU CB C 13 42.454 . . . . . . . . 22 L CB . 52970 1 161 . 1 . 1 24 24 LEU N N 15 126.761 . . . . . . . . 22 L N . 52970 1 162 . 1 . 1 25 25 ASN H H 1 8.603 . . . . . . . . 23 N HN . 52970 1 163 . 1 . 1 25 25 ASN HA H 1 4.929 . . . . . . . . 23 N HA . 52970 1 164 . 1 . 1 25 25 ASN HB2 H 1 2.791 . . 2 . . . . . 23 N HB1 . 52970 1 165 . 1 . 1 25 25 ASN HB3 H 1 2.643 . . 2 . . . . . 23 N HB2 . 52970 1 166 . 1 . 1 25 25 ASN C C 13 173.681 . . . . . . . . 23 N C . 52970 1 167 . 1 . 1 25 25 ASN CA C 13 50.887 . . . . . . . . 23 N CA . 52970 1 168 . 1 . 1 25 25 ASN CB C 13 38.829 . . . . . . . . 23 N CB . 52970 1 169 . 1 . 1 25 25 ASN N N 15 121.092 . . . . . . . . 23 N N . 52970 1 170 . 1 . 1 26 26 PRO HA H 1 4.257 . . . . . . . . 24 P HA . 52970 1 171 . 1 . 1 26 26 PRO HB2 H 1 2.072 . . 2 . . . . . 24 P HB1 . 52970 1 172 . 1 . 1 26 26 PRO HB3 H 1 1.591 . . 2 . . . . . 24 P HB2 . 52970 1 173 . 1 . 1 26 26 PRO C C 13 176.578 . . . . . . . . 24 P C . 52970 1 174 . 1 . 1 26 26 PRO CA C 13 63.567 . . . . . . . . 24 P CA . 52970 1 175 . 1 . 1 26 26 PRO CB C 13 31.893 . . . . . . . . 24 P CB . 52970 1 176 . 1 . 1 27 27 PHE H H 1 8.079 . . . . . . . . 25 F HN . 52970 1 177 . 1 . 1 27 27 PHE HA H 1 4.569 . . . . . . . . 25 F HA . 52970 1 178 . 1 . 1 27 27 PHE HB2 H 1 3.180 . . 2 . . . . . 25 F HB1 . 52970 1 179 . 1 . 1 27 27 PHE HB3 H 1 2.988 . . 2 . . . . . 25 F HB2 . 52970 1 180 . 1 . 1 27 27 PHE C C 13 175.567 . . . . . . . . 25 F C . 52970 1 181 . 1 . 1 27 27 PHE CA C 13 57.595 . . . . . . . . 25 F CA . 52970 1 182 . 1 . 1 27 27 PHE CB C 13 38.985 . . . . . . . . 25 F CB . 52970 1 183 . 1 . 1 27 27 PHE N N 15 118.416 . . . . . . . . 25 F N . 52970 1 184 . 1 . 1 28 28 GLU H H 1 7.918 . . . . . . . . 26 E HN . 52970 1 185 . 1 . 1 28 28 GLU HA H 1 4.286 . . . . . . . . 26 E HA . 52970 1 186 . 1 . 1 28 28 GLU HB2 H 1 1.990 . . 2 . . . . . 26 E HB1 . 52970 1 187 . 1 . 1 28 28 GLU HB3 H 1 1.885 . . 2 . . . . . 26 E HB2 . 52970 1 188 . 1 . 1 28 28 GLU C C 13 175.741 . . . . . . . . 26 E C . 52970 1 189 . 1 . 1 28 28 GLU CA C 13 56.084 . . . . . . . . 26 E CA . 52970 1 190 . 1 . 1 28 28 GLU CB C 13 30.860 . . . . . . . . 26 E CB . 52970 1 191 . 1 . 1 28 28 GLU N N 15 121.779 . . . . . . . . 26 E N . 52970 1 192 . 1 . 1 29 29 SER H H 1 8.455 . . . . . . . . 27 S HN . 52970 1 193 . 1 . 1 29 29 SER HA H 1 4.695 . . . . . . . . 27 S HA . 52970 1 194 . 1 . 1 29 29 SER HB2 H 1 3.845 . . 2 . . . . . 27 S HB1 . 52970 1 195 . 1 . 1 29 29 SER HB3 H 1 3.783 . . 2 . . . . . 27 S HB2 . 52970 1 196 . 1 . 1 29 29 SER C C 13 172.774 . . . . . . . . 27 S C . 52970 1 197 . 1 . 1 29 29 SER CA C 13 56.287 . . . . . . . . 27 S CA . 52970 1 198 . 1 . 1 29 29 SER CB C 13 63.434 . . . . . . . . 27 S CB . 52970 1 199 . 1 . 1 29 29 SER N N 15 118.797 . . . . . . . . 27 S N . 52970 1 200 . 1 . 1 30 30 PRO HA H 1 4.398 . . . . . . . . 28 P HA . 52970 1 201 . 1 . 1 30 30 PRO HB2 H 1 2.287 . . 2 . . . . . 28 P HB1 . 52970 1 202 . 1 . 1 30 30 PRO HB3 H 1 1.916 . . 2 . . . . . 28 P HB2 . 52970 1 203 . 1 . 1 30 30 PRO C C 13 177.253 . . . . . . . . 28 P C . 52970 1 204 . 1 . 1 30 30 PRO CA C 13 63.545 . . . . . . . . 28 P CA . 52970 1 205 . 1 . 1 30 30 PRO CB C 13 32.168 . . . . . . . . 28 P CB . 52970 1 206 . 1 . 1 31 31 SER H H 1 8.395 . . . . . . . . 29 S HN . 52970 1 207 . 1 . 1 31 31 SER HA H 1 4.342 . . . . . . . . 29 S HA . 52970 1 208 . 1 . 1 31 31 SER HB2 H 1 3.801 . . 2 . . . . . 29 S HB1 . 52970 1 209 . 1 . 1 31 31 SER HB3 H 1 3.729 . . 2 . . . . . 29 S HB2 . 52970 1 210 . 1 . 1 31 31 SER C C 13 174.237 . . . . . . . . 29 S C . 52970 1 211 . 1 . 1 31 31 SER CA C 13 58.676 . . . . . . . . 29 S CA . 52970 1 212 . 1 . 1 31 31 SER CB C 13 63.756 . . . . . . . . 29 S CB . 52970 1 213 . 1 . 1 31 31 SER N N 15 115.716 . . . . . . . . 29 S N . 52970 1 214 . 1 . 1 32 32 ASP H H 1 8.258 . . . . . . . . 30 D HN . 52970 1 215 . 1 . 1 32 32 ASP HA H 1 4.538 . . . . . . . . 30 D HA . 52970 1 216 . 1 . 1 32 32 ASP HB2 H 1 2.614 . . 2 . . . . . 30 D HB1 . 52970 1 217 . 1 . 1 32 32 ASP HB3 H 1 2.571 . . 2 . . . . . 30 D HB2 . 52970 1 218 . 1 . 1 32 32 ASP C C 13 176.174 . . . . . . . . 30 D C . 52970 1 219 . 1 . 1 32 32 ASP CA C 13 54.449 . . . . . . . . 30 D CA . 52970 1 220 . 1 . 1 32 32 ASP CB C 13 41.070 . . . . . . . . 30 D CB . 52970 1 221 . 1 . 1 32 32 ASP N N 15 121.993 . . . . . . . . 30 D N . 52970 1 222 . 1 . 1 33 33 TYR H H 1 8.161 . . . . . . . . 31 Y HN . 52970 1 223 . 1 . 1 33 33 TYR HA H 1 4.481 . . . . . . . . 31 Y HA . 52970 1 224 . 1 . 1 33 33 TYR HB2 H 1 3.069 . . 2 . . . . . 31 Y HB1 . 52970 1 225 . 1 . 1 33 33 TYR HB3 H 1 2.919 . . 2 . . . . . 31 Y HB2 . 52970 1 226 . 1 . 1 33 33 TYR C C 13 176.284 . . . . . . . . 31 Y C . 52970 1 227 . 1 . 1 33 33 TYR CA C 13 58.412 . . . . . . . . 31 Y CA . 52970 1 228 . 1 . 1 33 33 TYR CB C 13 38.379 . . . . . . . . 31 Y CB . 52970 1 229 . 1 . 1 33 33 TYR N N 15 120.698 . . . . . . . . 31 Y N . 52970 1 230 . 1 . 1 34 34 SER H H 1 8.237 . . . . . . . . 32 S HN . 52970 1 231 . 1 . 1 34 34 SER HA H 1 4.280 . . . . . . . . 32 S HA . 52970 1 232 . 1 . 1 34 34 SER HB2 H 1 3.836 . . 2 . . . . . 32 S HB1 . 52970 1 233 . 1 . 1 34 34 SER HB3 H 1 3.778 . . 2 . . . . . 32 S HB2 . 52970 1 234 . 1 . 1 34 34 SER C C 13 174.411 . . . . . . . . 32 S C . 52970 1 235 . 1 . 1 34 34 SER CA C 13 59.123 . . . . . . . . 32 S CA . 52970 1 236 . 1 . 1 34 34 SER CB C 13 63.686 . . . . . . . . 32 S CB . 52970 1 237 . 1 . 1 34 34 SER N N 15 116.975 . . . . . . . . 32 S N . 52970 1 238 . 1 . 1 35 35 ASN H H 1 8.341 . . . . . . . . 33 N HN . 52970 1 239 . 1 . 1 35 35 ASN HA H 1 4.649 . . . . . . . . 33 N HA . 52970 1 240 . 1 . 1 35 35 ASN HB2 H 1 2.800 . . 2 . . . . . 33 N HB1 . 52970 1 241 . 1 . 1 35 35 ASN HB3 H 1 2.730 . . 2 . . . . . 33 N HB2 . 52970 1 242 . 1 . 1 35 35 ASN C C 13 175.378 . . . . . . . . 33 N C . 52970 1 243 . 1 . 1 35 35 ASN CA C 13 53.419 . . . . . . . . 33 N CA . 52970 1 244 . 1 . 1 35 35 ASN CB C 13 38.589 . . . . . . . . 33 N CB . 52970 1 245 . 1 . 1 35 35 ASN N N 15 120.333 . . . . . . . . 33 N N . 52970 1 246 . 1 . 1 36 36 LEU H H 1 8.052 . . . . . . . . 34 L HN . 52970 1 247 . 1 . 1 36 36 LEU HA H 1 4.189 . . . . . . . . 34 L HA . 52970 1 248 . 1 . 1 36 36 LEU HB2 H 1 1.543 . . 2 . . . . . 34 L HB1 . 52970 1 249 . 1 . 1 36 36 LEU HB3 H 1 1.433 . . 2 . . . . . 34 L HB2 . 52970 1 250 . 1 . 1 36 36 LEU C C 13 177.479 . . . . . . . . 34 L C . 52970 1 251 . 1 . 1 36 36 LEU CA C 13 55.766 . . . . . . . . 34 L CA . 52970 1 252 . 1 . 1 36 36 LEU CB C 13 42.101 . . . . . . . . 34 L CB . 52970 1 253 . 1 . 1 36 36 LEU N N 15 121.439 . . . . . . . . 34 L N . 52970 1 254 . 1 . 1 37 37 HIS H H 1 8.314 . . . . . . . . 35 H HN . 52970 1 255 . 1 . 1 37 37 HIS HA H 1 4.568 . . . . . . . . 35 H HA . 52970 1 256 . 1 . 1 37 37 HIS HB2 H 1 3.173 . . 2 . . . . . 35 H HB1 . 52970 1 257 . 1 . 1 37 37 HIS HB3 H 1 3.052 . . 2 . . . . . 35 H HB2 . 52970 1 258 . 1 . 1 37 37 HIS C C 13 175.112 . . . . . . . . 35 H C . 52970 1 259 . 1 . 1 37 37 HIS CA C 13 56.147 . . . . . . . . 35 H CA . 52970 1 260 . 1 . 1 37 37 HIS CB C 13 29.653 . . . . . . . . 35 H CB . 52970 1 261 . 1 . 1 37 37 HIS N N 15 118.677 . . . . . . . . 35 H N . 52970 1 262 . 1 . 1 38 38 GLU H H 1 8.328 . . . . . . . . 36 E HN . 52970 1 263 . 1 . 1 38 38 GLU HA H 1 4.192 . . . . . . . . 36 E HA . 52970 1 264 . 1 . 1 38 38 GLU HB2 H 1 2.013 . . 2 . . . . . 36 E HB1 . 52970 1 265 . 1 . 1 38 38 GLU HB3 H 1 1.920 . . 2 . . . . . 36 E HB2 . 52970 1 266 . 1 . 1 38 38 GLU C C 13 176.629 . . . . . . . . 36 E C . 52970 1 267 . 1 . 1 38 38 GLU CA C 13 56.921 . . . . . . . . 36 E CA . 52970 1 268 . 1 . 1 38 38 GLU CB C 13 30.138 . . . . . . . . 36 E CB . 52970 1 269 . 1 . 1 38 38 GLU N N 15 121.415 . . . . . . . . 36 E N . 52970 1 270 . 1 . 1 39 39 GLN H H 1 8.481 . . . . . . . . 37 Q HN . 52970 1 271 . 1 . 1 39 39 GLN HA H 1 4.320 . . . . . . . . 37 Q HA . 52970 1 272 . 1 . 1 39 39 GLN HB2 H 1 2.089 . . 2 . . . . . 37 Q HB1 . 52970 1 273 . 1 . 1 39 39 GLN HB3 H 1 1.976 . . 2 . . . . . 37 Q HB2 . 52970 1 274 . 1 . 1 39 39 GLN C C 13 176.240 . . . . . . . . 37 Q C . 52970 1 275 . 1 . 1 39 39 GLN CA C 13 56.109 . . . . . . . . 37 Q CA . 52970 1 276 . 1 . 1 39 39 GLN CB C 13 29.436 . . . . . . . . 37 Q CB . 52970 1 277 . 1 . 1 39 39 GLN N N 15 121.241 . . . . . . . . 37 Q N . 52970 1 278 . 1 . 1 40 40 THR H H 1 8.266 . . . . . . . . 38 T HN . 52970 1 279 . 1 . 1 40 40 THR HA H 1 4.272 . . . . . . . . 38 T HA . 52970 1 280 . 1 . 1 40 40 THR HB H 1 4.161 . . . . . . . . 38 T HB . 52970 1 281 . 1 . 1 40 40 THR C C 13 174.506 . . . . . . . . 38 T C . 52970 1 282 . 1 . 1 40 40 THR CA C 13 62.212 . . . . . . . . 38 T CA . 52970 1 283 . 1 . 1 40 40 THR CB C 13 69.794 . . . . . . . . 38 T CB . 52970 1 284 . 1 . 1 40 40 THR N N 15 116.118 . . . . . . . . 38 T N . 52970 1 285 . 1 . 1 41 41 LEU H H 1 8.273 . . . . . . . . 39 L HN . 52970 1 286 . 1 . 1 41 41 LEU HA H 1 4.313 . . . . . . . . 39 L HA . 52970 1 287 . 1 . 1 41 41 LEU HB2 H 1 1.607 . . 2 . . . . . 39 L HB1 . 52970 1 288 . 1 . 1 41 41 LEU HB3 H 1 1.544 . . 2 . . . . . 39 L HB2 . 52970 1 289 . 1 . 1 41 41 LEU C C 13 176.922 . . . . . . . . 39 L C . 52970 1 290 . 1 . 1 41 41 LEU CA C 13 55.084 . . . . . . . . 39 L CA . 52970 1 291 . 1 . 1 41 41 LEU CB C 13 42.380 . . . . . . . . 39 L CB . 52970 1 292 . 1 . 1 41 41 LEU N N 15 124.794 . . . . . . . . 39 L N . 52970 1 293 . 1 . 1 42 42 ALA H H 1 8.277 . . . . . . . . 40 A HN . 52970 1 294 . 1 . 1 42 42 ALA HA H 1 4.290 . . . . . . . . 40 A HA . 52970 1 295 . 1 . 1 42 42 ALA HB1 H 1 1.339 . . . . . . . . 40 A HB# . 52970 1 296 . 1 . 1 42 42 ALA HB2 H 1 1.339 . . . . . . . . 40 A HB# . 52970 1 297 . 1 . 1 42 42 ALA HB3 H 1 1.339 . . . . . . . . 40 A HB# . 52970 1 298 . 1 . 1 42 42 ALA C C 13 177.399 . . . . . . . . 40 A C . 52970 1 299 . 1 . 1 42 42 ALA CA C 13 52.284 . . . . . . . . 40 A CA . 52970 1 300 . 1 . 1 42 42 ALA CB C 13 19.322 . . . . . . . . 40 A CB . 52970 1 301 . 1 . 1 42 42 ALA N N 15 124.805 . . . . . . . . 40 A N . 52970 1 302 . 1 . 1 43 43 SER H H 1 8.282 . . . . . . . . 41 S HN . 52970 1 303 . 1 . 1 43 43 SER HA H 1 4.700 . . . . . . . . 41 S HA . 52970 1 304 . 1 . 1 43 43 SER HB2 H 1 3.832 . . 2 . . . . . 41 S HB1 . 52970 1 305 . 1 . 1 43 43 SER HB3 H 1 3.726 . . 2 . . . . . 41 S HB2 . 52970 1 306 . 1 . 1 43 43 SER C C 13 172.741 . . . . . . . . 41 S C . 52970 1 307 . 1 . 1 43 43 SER CA C 13 56.337 . . . . . . . . 41 S CA . 52970 1 308 . 1 . 1 43 43 SER CB C 13 63.321 . . . . . . . . 41 S CB . 52970 1 309 . 1 . 1 43 43 SER N N 15 116.634 . . . . . . . . 41 S N . 52970 1 310 . 1 . 1 44 44 PRO HA H 1 4.419 . . . . . . . . 42 P HA . 52970 1 311 . 1 . 1 44 44 PRO HB2 H 1 2.277 . . 2 . . . . . 42 P HB1 . 52970 1 312 . 1 . 1 44 44 PRO HB3 H 1 1.889 . . 2 . . . . . 42 P HB2 . 52970 1 313 . 1 . 1 44 44 PRO C C 13 176.978 . . . . . . . . 42 P C . 52970 1 314 . 1 . 1 44 44 PRO CA C 13 63.437 . . . . . . . . 42 P CA . 52970 1 315 . 1 . 1 44 44 PRO CB C 13 32.202 . . . . . . . . 42 P CB . 52970 1 316 . 1 . 1 45 45 SER H H 1 8.414 . . . . . . . . 43 S HN . 52970 1 317 . 1 . 1 45 45 SER HA H 1 4.382 . . . . . . . . 43 S HA . 52970 1 318 . 1 . 1 45 45 SER HB2 H 1 3.764 . . 2 . . . . . 43 S HB1 . 52970 1 319 . 1 . 1 45 45 SER HB3 H 1 3.812 . . 2 . . . . . 43 S HB2 . 52970 1 320 . 1 . 1 45 45 SER C C 13 174.623 . . . . . . . . 43 S C . 52970 1 321 . 1 . 1 45 45 SER CA C 13 58.456 . . . . . . . . 43 S CA . 52970 1 322 . 1 . 1 45 45 SER CB C 13 63.739 . . . . . . . . 43 S CB . 52970 1 323 . 1 . 1 45 45 SER N N 15 115.971 . . . . . . . . 43 S N . 52970 1 324 . 1 . 1 46 46 VAL H H 1 8.060 . . . . . . . . 44 V HN . 52970 1 325 . 1 . 1 46 46 VAL HA H 1 4.062 . . . . . . . . 44 V HA . 52970 1 326 . 1 . 1 46 46 VAL HB H 1 1.980 . . . . . . . . 44 V HB . 52970 1 327 . 1 . 1 46 46 VAL C C 13 175.786 . . . . . . . . 44 V C . 52970 1 328 . 1 . 1 46 46 VAL CA C 13 62.300 . . . . . . . . 44 V CA . 52970 1 329 . 1 . 1 46 46 VAL CB C 13 32.718 . . . . . . . . 44 V CB . 52970 1 330 . 1 . 1 46 46 VAL N N 15 121.667 . . . . . . . . 44 V N . 52970 1 331 . 1 . 1 47 47 PHE H H 1 8.308 . . . . . . . . 45 F HN . 52970 1 332 . 1 . 1 47 47 PHE HA H 1 4.575 . . . . . . . . 45 F HA . 52970 1 333 . 1 . 1 47 47 PHE HB2 H 1 3.064 . . 2 . . . . . 45 F HB1 . 52970 1 334 . 1 . 1 47 47 PHE HB3 H 1 2.960 . . 2 . . . . . 45 F HB2 . 52970 1 335 . 1 . 1 47 47 PHE C C 13 175.484 . . . . . . . . 45 F C . 52970 1 336 . 1 . 1 47 47 PHE CA C 13 57.800 . . . . . . . . 45 F CA . 52970 1 337 . 1 . 1 47 47 PHE CB C 13 39.616 . . . . . . . . 45 F CB . 52970 1 338 . 1 . 1 47 47 PHE N N 15 123.920 . . . . . . . . 45 F N . 52970 1 339 . 1 . 1 48 48 LYS H H 1 8.209 . . . . . . . . 46 K HN . 52970 1 340 . 1 . 1 48 48 LYS HA H 1 4.268 . . . . . . . . 46 K HA . 52970 1 341 . 1 . 1 48 48 LYS HB2 H 1 1.748 . . 2 . . . . . 46 K HB1 . 52970 1 342 . 1 . 1 48 48 LYS HB3 H 1 1.661 . . 2 . . . . . 46 K HB2 . 52970 1 343 . 1 . 1 48 48 LYS C C 13 175.936 . . . . . . . . 46 K C . 52970 1 344 . 1 . 1 48 48 LYS CA C 13 55.996 . . . . . . . . 46 K CA . 52970 1 345 . 1 . 1 48 48 LYS CB C 13 33.295 . . . . . . . . 46 K CB . 52970 1 346 . 1 . 1 48 48 LYS N N 15 123.907 . . . . . . . . 46 K N . 52970 1 347 . 1 . 1 49 49 SER H H 1 8.337 . . . . . . . . 47 S HN . 52970 1 348 . 1 . 1 49 49 SER HA H 1 4.417 . . . . . . . . 47 S HA . 52970 1 349 . 1 . 1 49 49 SER HB2 H 1 3.882 . . 2 . . . . . 47 S HB1 . 52970 1 350 . 1 . 1 49 49 SER HB3 H 1 3.807 . . 2 . . . . . 47 S HB2 . 52970 1 351 . 1 . 1 49 49 SER C C 13 174.824 . . . . . . . . 47 S C . 52970 1 352 . 1 . 1 49 49 SER CA C 13 58.185 . . . . . . . . 47 S CA . 52970 1 353 . 1 . 1 49 49 SER CB C 13 63.834 . . . . . . . . 47 S CB . 52970 1 354 . 1 . 1 49 49 SER N N 15 117.350 . . . . . . . . 47 S N . 52970 1 355 . 1 . 1 50 50 THR H H 1 8.293 . . . . . . . . 48 T HN . 52970 1 356 . 1 . 1 50 50 THR HA H 1 4.316 . . . . . . . . 48 T HA . 52970 1 357 . 1 . 1 50 50 THR HB H 1 4.212 . . . . . . . . 48 T HB . 52970 1 358 . 1 . 1 50 50 THR C C 13 174.229 . . . . . . . . 48 T C . 52970 1 359 . 1 . 1 50 50 THR CA C 13 61.868 . . . . . . . . 48 T CA . 52970 1 360 . 1 . 1 50 50 THR CB C 13 69.755 . . . . . . . . 48 T CB . 52970 1 361 . 1 . 1 50 50 THR N N 15 116.657 . . . . . . . . 48 T N . 52970 1 362 . 1 . 1 51 51 LYS H H 1 8.321 . . . . . . . . 49 K HN . 52970 1 363 . 1 . 1 51 51 LYS HA H 1 4.297 . . . . . . . . 49 K HA . 52970 1 364 . 1 . 1 51 51 LYS HB2 H 1 1.771 . . 2 . . . . . 49 K HB1 . 52970 1 365 . 1 . 1 51 51 LYS HB3 H 1 1.676 . . 2 . . . . . 49 K HB2 . 52970 1 366 . 1 . 1 51 51 LYS C C 13 176.128 . . . . . . . . 49 K C . 52970 1 367 . 1 . 1 51 51 LYS CA C 13 56.046 . . . . . . . . 49 K CA . 52970 1 368 . 1 . 1 51 51 LYS CB C 13 33.046 . . . . . . . . 49 K CB . 52970 1 369 . 1 . 1 51 51 LYS N N 15 124.046 . . . . . . . . 49 K N . 52970 1 370 . 1 . 1 52 52 LEU H H 1 8.363 . . . . . . . . 50 L HN . 52970 1 371 . 1 . 1 52 52 LEU HA H 1 4.565 . . . . . . . . 50 L HA . 52970 1 372 . 1 . 1 52 52 LEU HB2 H 1 1.575 . . 2 . . . . . 50 L HB1 . 52970 1 373 . 1 . 1 52 52 LEU HB3 H 1 1.517 . . 2 . . . . . 50 L HB2 . 52970 1 374 . 1 . 1 52 52 LEU C C 13 175.139 . . . . . . . . 50 L C . 52970 1 375 . 1 . 1 52 52 LEU CA C 13 52.991 . . . . . . . . 50 L CA . 52970 1 376 . 1 . 1 52 52 LEU CB C 13 41.583 . . . . . . . . 50 L CB . 52970 1 377 . 1 . 1 52 52 LEU N N 15 125.628 . . . . . . . . 50 L N . 52970 1 378 . 1 . 1 53 53 PRO HA H 1 4.434 . . . . . . . . 51 P HA . 52970 1 379 . 1 . 1 53 53 PRO HB2 H 1 2.220 . . 2 . . . . . 51 P HB1 . 52970 1 380 . 1 . 1 53 53 PRO HB3 H 1 1.825 . . 2 . . . . . 51 P HB2 . 52970 1 381 . 1 . 1 53 53 PRO C C 13 176.646 . . . . . . . . 51 P C . 52970 1 382 . 1 . 1 53 53 PRO CA C 13 62.848 . . . . . . . . 51 P CA . 52970 1 383 . 1 . 1 53 53 PRO CB C 13 32.101 . . . . . . . . 51 P CB . 52970 1 384 . 1 . 1 54 54 THR H H 1 8.371 . . . . . . . . 52 T HN . 52970 1 385 . 1 . 1 54 54 THR HA H 1 4.513 . . . . . . . . 52 T HA . 52970 1 386 . 1 . 1 54 54 THR HB H 1 4.094 . . . . . . . . 52 T HB . 52970 1 387 . 1 . 1 54 54 THR C C 13 172.935 . . . . . . . . 52 T C . 52970 1 388 . 1 . 1 54 54 THR CA C 13 59.801 . . . . . . . . 52 T CA . 52970 1 389 . 1 . 1 54 54 THR CB C 13 69.810 . . . . . . . . 52 T CB . 52970 1 390 . 1 . 1 54 54 THR N N 15 117.462 . . . . . . . . 52 T N . 52970 1 391 . 1 . 1 55 55 PRO HA H 1 4.358 . . . . . . . . 53 P HA . 52970 1 392 . 1 . 1 55 55 PRO HB2 H 1 2.264 . . 2 . . . . . 53 P HB1 . 52970 1 393 . 1 . 1 55 55 PRO HB3 H 1 1.888 . . 2 . . . . . 53 P HB2 . 52970 1 394 . 1 . 1 55 55 PRO C C 13 177.416 . . . . . . . . 53 P C . 52970 1 395 . 1 . 1 55 55 PRO CA C 13 63.497 . . . . . . . . 53 P CA . 52970 1 396 . 1 . 1 55 55 PRO CB C 13 32.195 . . . . . . . . 53 P CB . 52970 1 397 . 1 . 1 56 56 GLY H H 1 8.491 . . . . . . . . 54 G HN . 52970 1 398 . 1 . 1 56 56 GLY HA2 H 1 3.868 . . . . . . . . 54 G HA2 . 52970 1 399 . 1 . 1 56 56 GLY C C 13 173.874 . . . . . . . . 54 G C . 52970 1 400 . 1 . 1 56 56 GLY CA C 13 45.213 . . . . . . . . 54 G CA . 52970 1 401 . 1 . 1 56 56 GLY N N 15 109.585 . . . . . . . . 54 G N . 52970 1 402 . 1 . 1 57 57 LYS H H 1 8.081 . . . . . . . . 55 K HN . 52970 1 403 . 1 . 1 57 57 LYS HA H 1 4.177 . . . . . . . . 55 K HA . 52970 1 404 . 1 . 1 57 57 LYS HB2 H 1 1.599 . . 2 . . . . . 55 K HB2 . 52970 1 405 . 1 . 1 57 57 LYS C C 13 176.181 . . . . . . . . 55 K C . 52970 1 406 . 1 . 1 57 57 LYS CA C 13 56.251 . . . . . . . . 55 K CA . 52970 1 407 . 1 . 1 57 57 LYS CB C 13 33.068 . . . . . . . . 55 K CB . 52970 1 408 . 1 . 1 57 57 LYS N N 15 120.660 . . . . . . . . 55 K N . 52970 1 409 . 1 . 1 58 58 PHE H H 1 8.256 . . . . . . . . 56 F HN . 52970 1 410 . 1 . 1 58 58 PHE HA H 1 4.514 . . . . . . . . 56 F HA . 52970 1 411 . 1 . 1 58 58 PHE HB2 H 1 2.830 . . 2 . . . . . 56 F HB1 . 52970 1 412 . 1 . 1 58 58 PHE HB3 H 1 2.812 . . 2 . . . . . 56 F HB2 . 52970 1 413 . 1 . 1 58 58 PHE C C 13 175.490 . . . . . . . . 56 F C . 52970 1 414 . 1 . 1 58 58 PHE CA C 13 57.570 . . . . . . . . 56 F CA . 52970 1 415 . 1 . 1 58 58 PHE CB C 13 39.630 . . . . . . . . 56 F CB . 52970 1 416 . 1 . 1 58 58 PHE N N 15 121.057 . . . . . . . . 56 F N . 52970 1 417 . 1 . 1 59 59 ARG H H 1 8.164 . . . . . . . . 57 R HN . 52970 1 418 . 1 . 1 59 59 ARG HA H 1 4.190 . . . . . . . . 57 R HA . 52970 1 419 . 1 . 1 59 59 ARG HB2 H 1 1.617 . . 2 . . . . . 57 R HB1 . 52970 1 420 . 1 . 1 59 59 ARG HB3 H 1 1.568 . . 2 . . . . . 57 R HB2 . 52970 1 421 . 1 . 1 59 59 ARG C C 13 175.360 . . . . . . . . 57 R C . 52970 1 422 . 1 . 1 59 59 ARG CA C 13 55.973 . . . . . . . . 57 R CA . 52970 1 423 . 1 . 1 59 59 ARG CB C 13 30.869 . . . . . . . . 57 R CB . 52970 1 424 . 1 . 1 59 59 ARG N N 15 123.033 . . . . . . . . 57 R N . 52970 1 425 . 1 . 1 60 60 TRP H H 1 8.046 . . . . . . . . 58 W HN . 52970 1 426 . 1 . 1 60 60 TRP HA H 1 4.638 . . . . . . . . 58 W HA . 52970 1 427 . 1 . 1 60 60 TRP HB2 H 1 3.253 . . 2 . . . . . 58 W HB1 . 52970 1 428 . 1 . 1 60 60 TRP HB3 H 1 3.159 . . 2 . . . . . 58 W HB2 . 52970 1 429 . 1 . 1 60 60 TRP C C 13 176.075 . . . . . . . . 58 W C . 52970 1 430 . 1 . 1 60 60 TRP CA C 13 57.245 . . . . . . . . 58 W CA . 52970 1 431 . 1 . 1 60 60 TRP CB C 13 29.937 . . . . . . . . 58 W CB . 52970 1 432 . 1 . 1 60 60 TRP N N 15 121.817 . . . . . . . . 58 W N . 52970 1 433 . 1 . 1 61 61 SER H H 1 8.121 . . . . . . . . 59 S HN . 52970 1 434 . 1 . 1 61 61 SER HA H 1 4.383 . . . . . . . . 59 S HA . 52970 1 435 . 1 . 1 61 61 SER HB2 H 1 3.841 . . 2 . . . . . 59 S HB1 . 52970 1 436 . 1 . 1 61 61 SER HB3 H 1 3.722 . . 2 . . . . . 59 S HB2 . 52970 1 437 . 1 . 1 61 61 SER C C 13 174.568 . . . . . . . . 59 S C . 52970 1 438 . 1 . 1 61 61 SER CA C 13 57.999 . . . . . . . . 59 S CA . 52970 1 439 . 1 . 1 61 61 SER CB C 13 64.204 . . . . . . . . 59 S CB . 52970 1 440 . 1 . 1 61 61 SER N N 15 117.476 . . . . . . . . 59 S N . 52970 1 441 . 1 . 1 62 62 ILE H H 1 8.234 . . . . . . . . 60 I HN . 52970 1 442 . 1 . 1 62 62 ILE HA H 1 4.011 . . . . . . . . 60 I HA . 52970 1 443 . 1 . 1 62 62 ILE HB H 1 1.833 . . . . . . . . 60 I HB . 52970 1 444 . 1 . 1 62 62 ILE C C 13 176.318 . . . . . . . . 60 I C . 52970 1 445 . 1 . 1 62 62 ILE CA C 13 62.159 . . . . . . . . 60 I CA . 52970 1 446 . 1 . 1 62 62 ILE CB C 13 38.696 . . . . . . . . 60 I CB . 52970 1 447 . 1 . 1 62 62 ILE N N 15 121.708 . . . . . . . . 60 I N . 52970 1 448 . 1 . 1 63 63 ASP H H 1 8.267 . . . . . . . . 61 D HN . 52970 1 449 . 1 . 1 63 63 ASP HA H 1 4.498 . . . . . . . . 61 D HA . 52970 1 450 . 1 . 1 63 63 ASP HB2 H 1 2.650 . . 2 . . . . . 61 D HB1 . 52970 1 451 . 1 . 1 63 63 ASP HB3 H 1 2.547 . . 2 . . . . . 61 D HB2 . 52970 1 452 . 1 . 1 63 63 ASP C C 13 176.612 . . . . . . . . 61 D C . 52970 1 453 . 1 . 1 63 63 ASP CA C 13 54.823 . . . . . . . . 61 D CA . 52970 1 454 . 1 . 1 63 63 ASP CB C 13 40.861 . . . . . . . . 61 D CB . 52970 1 455 . 1 . 1 63 63 ASP N N 15 122.008 . . . . . . . . 61 D N . 52970 1 456 . 1 . 1 64 64 GLN H H 1 8.108 . . . . . . . . 62 Q HN . 52970 1 457 . 1 . 1 64 64 GLN HA H 1 4.164 . . . . . . . . 62 Q HA . 52970 1 458 . 1 . 1 64 64 GLN HB2 H 1 2.057 . . 2 . . . . . 62 Q HB1 . 52970 1 459 . 1 . 1 64 64 GLN HB3 H 1 1.978 . . 2 . . . . . 62 Q HB2 . 52970 1 460 . 1 . 1 64 64 GLN C C 13 176.251 . . . . . . . . 62 Q C . 52970 1 461 . 1 . 1 64 64 GLN CA C 13 56.351 . . . . . . . . 62 Q CA . 52970 1 462 . 1 . 1 64 64 GLN CB C 13 29.270 . . . . . . . . 62 Q CB . 52970 1 463 . 1 . 1 64 64 GLN N N 15 119.962 . . . . . . . . 62 Q N . 52970 1 464 . 1 . 1 65 65 LEU H H 1 8.130 . . . . . . . . 63 L HN . 52970 1 465 . 1 . 1 65 65 LEU HA H 1 4.218 . . . . . . . . 63 L HA . 52970 1 466 . 1 . 1 65 65 LEU HB2 H 1 1.665 . . 2 . . . . . 63 L HB1 . 52970 1 467 . 1 . 1 65 65 LEU HB3 H 1 1.525 . . 2 . . . . . 63 L HB2 . 52970 1 468 . 1 . 1 65 65 LEU C C 13 177.139 . . . . . . . . 63 L C . 52970 1 469 . 1 . 1 65 65 LEU CA C 13 55.426 . . . . . . . . 63 L CA . 52970 1 470 . 1 . 1 65 65 LEU CB C 13 42.120 . . . . . . . . 63 L CB . 52970 1 471 . 1 . 1 65 65 LEU N N 15 121.696 . . . . . . . . 63 L N . 52970 1 472 . 1 . 1 66 66 ALA H H 1 8.025 . . . . . . . . 64 A HN . 52970 1 473 . 1 . 1 66 66 ALA HA H 1 4.250 . . . . . . . . 64 A HA . 52970 1 474 . 1 . 1 66 66 ALA HB1 H 1 1.329 . . . . . . . . 64 A HB# . 52970 1 475 . 1 . 1 66 66 ALA HB2 H 1 1.329 . . . . . . . . 64 A HB# . 52970 1 476 . 1 . 1 66 66 ALA HB3 H 1 1.329 . . . . . . . . 64 A HB# . 52970 1 477 . 1 . 1 66 66 ALA C C 13 177.450 . . . . . . . . 64 A C . 52970 1 478 . 1 . 1 66 66 ALA CA C 13 52.507 . . . . . . . . 64 A CA . 52970 1 479 . 1 . 1 66 66 ALA CB C 13 19.180 . . . . . . . . 64 A CB . 52970 1 480 . 1 . 1 66 66 ALA N N 15 123.684 . . . . . . . . 64 A N . 52970 1 481 . 1 . 1 67 67 VAL H H 1 7.947 . . . . . . . . 65 V HN . 52970 1 482 . 1 . 1 67 67 VAL HA H 1 4.031 . . . . . . . . 65 V HA . 52970 1 483 . 1 . 1 67 67 VAL HB H 1 2.007 . . . . . . . . 65 V HB . 52970 1 484 . 1 . 1 67 67 VAL C C 13 175.974 . . . . . . . . 65 V C . 52970 1 485 . 1 . 1 67 67 VAL CA C 13 62.256 . . . . . . . . 65 V CA . 52970 1 486 . 1 . 1 67 67 VAL CB C 13 32.786 . . . . . . . . 65 V CB . 52970 1 487 . 1 . 1 67 67 VAL N N 15 119.154 . . . . . . . . 65 V N . 52970 1 488 . 1 . 1 68 68 ILE H H 1 8.185 . . . . . . . . 66 I HN . 52970 1 489 . 1 . 1 68 68 ILE HA H 1 4.091 . . . . . . . . 66 I HA . 52970 1 490 . 1 . 1 68 68 ILE HB H 1 1.751 . . . . . . . . 66 I HB . 52970 1 491 . 1 . 1 68 68 ILE C C 13 175.519 . . . . . . . . 66 I C . 52970 1 492 . 1 . 1 68 68 ILE CA C 13 60.826 . . . . . . . . 66 I CA . 52970 1 493 . 1 . 1 68 68 ILE CB C 13 38.692 . . . . . . . . 66 I CB . 52970 1 494 . 1 . 1 68 68 ILE N N 15 124.658 . . . . . . . . 66 I N . 52970 1 495 . 1 . 1 69 69 ASN H H 1 8.557 . . . . . . . . 67 N HN . 52970 1 496 . 1 . 1 69 69 ASN HA H 1 4.954 . . . . . . . . 67 N HA . 52970 1 497 . 1 . 1 69 69 ASN C C 13 173.097 . . . . . . . . 67 N C . 52970 1 498 . 1 . 1 69 69 ASN CA C 13 51.122 . . . . . . . . 67 N CA . 52970 1 499 . 1 . 1 69 69 ASN CB C 13 38.806 . . . . . . . . 67 N CB . 52970 1 500 . 1 . 1 69 69 ASN N N 15 124.048 . . . . . . . . 67 N N . 52970 1 501 . 1 . 1 70 70 PRO HA H 1 4.366 . . . . . . . . 68 P HA . 52970 1 502 . 1 . 1 70 70 PRO HB2 H 1 2.204 . . 2 . . . . . 68 P HB1 . 52970 1 503 . 1 . 1 70 70 PRO HB3 H 1 1.894 . . 2 . . . . . 68 P HB2 . 52970 1 504 . 1 . 1 70 70 PRO C C 13 176.814 . . . . . . . . 68 P C . 52970 1 505 . 1 . 1 70 70 PRO CA C 13 63.293 . . . . . . . . 68 P CA . 52970 1 506 . 1 . 1 70 70 PRO CB C 13 32.180 . . . . . . . . 68 P CB . 52970 1 507 . 1 . 1 71 71 VAL H H 1 8.112 . . . . . . . . 69 V HN . 52970 1 508 . 1 . 1 71 71 VAL HA H 1 4.041 . . . . . . . . 69 V HA . 52970 1 509 . 1 . 1 71 71 VAL HB H 1 2.026 . . . . . . . . 69 V HB . 52970 1 510 . 1 . 1 71 71 VAL C C 13 176.082 . . . . . . . . 69 V C . 52970 1 511 . 1 . 1 71 71 VAL CA C 13 62.372 . . . . . . . . 69 V CA . 52970 1 512 . 1 . 1 71 71 VAL CB C 13 32.712 . . . . . . . . 69 V CB . 52970 1 513 . 1 . 1 71 71 VAL N N 15 119.482 . . . . . . . . 69 V N . 52970 1 514 . 1 . 1 72 72 GLU H H 1 8.373 . . . . . . . . 70 E HN . 52970 1 515 . 1 . 1 72 72 GLU HA H 1 4.279 . . . . . . . . 70 E HA . 52970 1 516 . 1 . 1 72 72 GLU HB2 H 1 1.985 . . 2 . . . . . 70 E HB1 . 52970 1 517 . 1 . 1 72 72 GLU HB3 H 1 1.875 . . 2 . . . . . 70 E HB2 . 52970 1 518 . 1 . 1 72 72 GLU C C 13 175.958 . . . . . . . . 70 E C . 52970 1 519 . 1 . 1 72 72 GLU CA C 13 56.193 . . . . . . . . 70 E CA . 52970 1 520 . 1 . 1 72 72 GLU CB C 13 30.390 . . . . . . . . 70 E CB . 52970 1 521 . 1 . 1 72 72 GLU N N 15 124.257 . . . . . . . . 70 E N . 52970 1 522 . 1 . 1 73 73 ILE H H 1 8.173 . . . . . . . . 71 I HN . 52970 1 523 . 1 . 1 73 73 ILE HA H 1 4.090 . . . . . . . . 71 I HA . 52970 1 524 . 1 . 1 73 73 ILE HB H 1 1.752 . . . . . . . . 71 I HB . 52970 1 525 . 1 . 1 73 73 ILE C C 13 175.436 . . . . . . . . 71 I C . 52970 1 526 . 1 . 1 73 73 ILE CA C 13 60.610 . . . . . . . . 71 I CA . 52970 1 527 . 1 . 1 73 73 ILE CB C 13 39.027 . . . . . . . . 71 I CB . 52970 1 528 . 1 . 1 73 73 ILE N N 15 122.663 . . . . . . . . 71 I N . 52970 1 529 . 1 . 1 74 74 ASP H H 1 8.704 . . . . . . . . 72 D HN . 52970 1 530 . 1 . 1 74 74 ASP HA H 1 4.833 . . . . . . . . 72 D HA . 52970 1 531 . 1 . 1 74 74 ASP HB2 H 1 2.817 . . 2 . . . . . 72 D HB1 . 52970 1 532 . 1 . 1 74 74 ASP HB3 H 1 2.550 . . 2 . . . . . 72 D HB2 . 52970 1 533 . 1 . 1 74 74 ASP C C 13 175.175 . . . . . . . . 72 D C . 52970 1 534 . 1 . 1 74 74 ASP CA C 13 51.931 . . . . . . . . 72 D CA . 52970 1 535 . 1 . 1 74 74 ASP CB C 13 41.546 . . . . . . . . 72 D CB . 52970 1 536 . 1 . 1 74 74 ASP N N 15 127.215 . . . . . . . . 72 D N . 52970 1 537 . 1 . 1 75 75 PRO HA H 1 4.279 . . . . . . . . 73 P HA . 52970 1 538 . 1 . 1 75 75 PRO HB2 H 1 2.303 . . 2 . . . . . 73 P HB1 . 52970 1 539 . 1 . 1 75 75 PRO HB3 H 1 1.957 . . 2 . . . . . 73 P HB2 . 52970 1 540 . 1 . 1 75 75 PRO C C 13 177.875 . . . . . . . . 73 P C . 52970 1 541 . 1 . 1 75 75 PRO CA C 13 64.135 . . . . . . . . 73 P CA . 52970 1 542 . 1 . 1 75 75 PRO CB C 13 32.275 . . . . . . . . 73 P CB . 52970 1 543 . 1 . 1 76 76 GLU H H 1 8.585 . . . . . . . . 74 E HN . 52970 1 544 . 1 . 1 76 76 GLU HA H 1 4.183 . . . . . . . . 74 E HA . 52970 1 545 . 1 . 1 76 76 GLU HB2 H 1 2.063 . . 2 . . . . . 74 E HB1 . 52970 1 546 . 1 . 1 76 76 GLU HB3 H 1 1.943 . . 2 . . . . . 74 E HB2 . 52970 1 547 . 1 . 1 76 76 GLU C C 13 177.317 . . . . . . . . 74 E C . 52970 1 548 . 1 . 1 76 76 GLU CA C 13 57.209 . . . . . . . . 74 E CA . 52970 1 549 . 1 . 1 76 76 GLU CB C 13 29.592 . . . . . . . . 74 E CB . 52970 1 550 . 1 . 1 76 76 GLU N N 15 118.104 . . . . . . . . 74 E N . 52970 1 551 . 1 . 1 77 77 ASP H H 1 8.026 . . . . . . . . 75 D HN . 52970 1 552 . 1 . 1 77 77 ASP HA H 1 4.539 . . . . . . . . 75 D HA . 52970 1 553 . 1 . 1 77 77 ASP HB2 H 1 2.741 . . 2 . . . . . 75 D HB1 . 52970 1 554 . 1 . 1 77 77 ASP HB3 H 1 2.680 . . 2 . . . . . 75 D HB2 . 52970 1 555 . 1 . 1 77 77 ASP C C 13 177.520 . . . . . . . . 75 D C . 52970 1 556 . 1 . 1 77 77 ASP CA C 13 55.270 . . . . . . . . 75 D CA . 52970 1 557 . 1 . 1 77 77 ASP CB C 13 41.036 . . . . . . . . 75 D CB . 52970 1 558 . 1 . 1 77 77 ASP N N 15 120.747 . . . . . . . . 75 D N . 52970 1 559 . 1 . 1 78 78 ILE H H 1 7.860 . . . . . . . . 76 I HN . 52970 1 560 . 1 . 1 78 78 ILE HA H 1 3.880 . . . . . . . . 76 I HA . 52970 1 561 . 1 . 1 78 78 ILE HB H 1 1.806 . . . . . . . . 76 I HB . 52970 1 562 . 1 . 1 78 78 ILE C C 13 177.404 . . . . . . . . 76 I C . 52970 1 563 . 1 . 1 78 78 ILE CA C 13 63.091 . . . . . . . . 76 I CA . 52970 1 564 . 1 . 1 78 78 ILE CB C 13 37.978 . . . . . . . . 76 I CB . 52970 1 565 . 1 . 1 78 78 ILE N N 15 120.580 . . . . . . . . 76 I N . 52970 1 566 . 1 . 1 79 79 HIS H H 1 8.242 . . . . . . . . 77 H HN . 52970 1 567 . 1 . 1 79 79 HIS HA H 1 4.552 . . . . . . . . 77 H HA . 52970 1 568 . 1 . 1 79 79 HIS HB2 H 1 3.236 . . 2 . . . . . 77 H HB1 . 52970 1 569 . 1 . 1 79 79 HIS HB3 H 1 3.142 . . 2 . . . . . 77 H HB2 . 52970 1 570 . 1 . 1 79 79 HIS C C 13 176.066 . . . . . . . . 77 H C . 52970 1 571 . 1 . 1 79 79 HIS CA C 13 57.065 . . . . . . . . 77 H CA . 52970 1 572 . 1 . 1 79 79 HIS CB C 13 29.197 . . . . . . . . 77 H CB . 52970 1 573 . 1 . 1 79 79 HIS N N 15 120.240 . . . . . . . . 77 H N . 52970 1 574 . 1 . 1 80 80 ARG H H 1 8.020 . . . . . . . . 78 R HN . 52970 1 575 . 1 . 1 80 80 ARG HA H 1 4.103 . . . . . . . . 78 R HA . 52970 1 576 . 1 . 1 80 80 ARG HB2 H 1 1.845 . . 2 . . . . . 78 R HB2 . 52970 1 577 . 1 . 1 80 80 ARG C C 13 177.353 . . . . . . . . 78 R C . 52970 1 578 . 1 . 1 80 80 ARG CA C 13 57.766 . . . . . . . . 78 R CA . 52970 1 579 . 1 . 1 80 80 ARG CB C 13 30.398 . . . . . . . . 78 R CB . 52970 1 580 . 1 . 1 80 80 ARG N N 15 120.395 . . . . . . . . 78 R N . 52970 1 581 . 1 . 1 81 81 GLN H H 1 8.257 . . . . . . . . 79 Q HN . 52970 1 582 . 1 . 1 81 81 GLN HA H 1 4.146 . . . . . . . . 79 Q HA . 52970 1 583 . 1 . 1 81 81 GLN HB2 H 1 2.091 . . 2 . . . . . 79 Q HB1 . 52970 1 584 . 1 . 1 81 81 GLN HB3 H 1 2.007 . . 2 . . . . . 79 Q HB2 . 52970 1 585 . 1 . 1 81 81 GLN C C 13 176.728 . . . . . . . . 79 Q C . 52970 1 586 . 1 . 1 81 81 GLN CA C 13 57.097 . . . . . . . . 79 Q CA . 52970 1 587 . 1 . 1 81 81 GLN CB C 13 28.891 . . . . . . . . 79 Q CB . 52970 1 588 . 1 . 1 81 81 GLN N N 15 119.717 . . . . . . . . 79 Q N . 52970 1 589 . 1 . 1 82 82 ALA H H 1 8.150 . . . . . . . . 80 A HN . 52970 1 590 . 1 . 1 82 82 ALA HA H 1 4.159 . . . . . . . . 80 A HA . 52970 1 591 . 1 . 1 82 82 ALA HB1 H 1 1.376 . . . . . . . . 80 A HB# . 52970 1 592 . 1 . 1 82 82 ALA HB2 H 1 1.376 . . . . . . . . 80 A HB# . 52970 1 593 . 1 . 1 82 82 ALA HB3 H 1 1.376 . . . . . . . . 80 A HB# . 52970 1 594 . 1 . 1 82 82 ALA C C 13 178.817 . . . . . . . . 80 A C . 52970 1 595 . 1 . 1 82 82 ALA CA C 13 53.608 . . . . . . . . 80 A CA . 52970 1 596 . 1 . 1 82 82 ALA CB C 13 18.630 . . . . . . . . 80 A CB . 52970 1 597 . 1 . 1 82 82 ALA N N 15 123.438 . . . . . . . . 80 A N . 52970 1 598 . 1 . 1 83 83 LEU H H 1 7.986 . . . . . . . . 81 L HN . 52970 1 599 . 1 . 1 83 83 LEU HA H 1 4.137 . . . . . . . . 81 L HA . 52970 1 600 . 1 . 1 83 83 LEU HB2 H 1 1.563 . . 2 . . . . . 81 L HB1 . 52970 1 601 . 1 . 1 83 83 LEU HB3 H 1 1.395 . . 2 . . . . . 81 L HB2 . 52970 1 602 . 1 . 1 83 83 LEU C C 13 177.969 . . . . . . . . 81 L C . 52970 1 603 . 1 . 1 83 83 LEU CA C 13 56.176 . . . . . . . . 81 L CA . 52970 1 604 . 1 . 1 83 83 LEU CB C 13 42.116 . . . . . . . . 81 L CB . 52970 1 605 . 1 . 1 83 83 LEU N N 15 119.984 . . . . . . . . 81 L N . 52970 1 606 . 1 . 1 84 84 TYR H H 1 7.986 . . . . . . . . 82 Y HN . 52970 1 607 . 1 . 1 84 84 TYR HA H 1 4.425 . . . . . . . . 82 Y HA . 52970 1 608 . 1 . 1 84 84 TYR HB2 H 1 3.058 . . 2 . . . . . 82 Y HB1 . 52970 1 609 . 1 . 1 84 84 TYR HB3 H 1 2.974 . . 2 . . . . . 82 Y HB2 . 52970 1 610 . 1 . 1 84 84 TYR C C 13 176.617 . . . . . . . . 82 Y C . 52970 1 611 . 1 . 1 84 84 TYR CA C 13 58.702 . . . . . . . . 82 Y CA . 52970 1 612 . 1 . 1 84 84 TYR CB C 13 38.288 . . . . . . . . 82 Y CB . 52970 1 613 . 1 . 1 84 84 TYR N N 15 119.715 . . . . . . . . 82 Y N . 52970 1 614 . 1 . 1 85 85 LEU H H 1 8.041 . . . . . . . . 83 L HN . 52970 1 615 . 1 . 1 85 85 LEU HA H 1 4.198 . . . . . . . . 83 L HA . 52970 1 616 . 1 . 1 85 85 LEU HB2 H 1 1.628 . . 2 . . . . . 83 L HB1 . 52970 1 617 . 1 . 1 85 85 LEU HB3 H 1 1.487 . . 2 . . . . . 83 L HB2 . 52970 1 618 . 1 . 1 85 85 LEU C C 13 177.725 . . . . . . . . 83 L C . 52970 1 619 . 1 . 1 85 85 LEU CA C 13 55.622 . . . . . . . . 83 L CA . 52970 1 620 . 1 . 1 85 85 LEU CB C 13 42.191 . . . . . . . . 83 L CB . 52970 1 621 . 1 . 1 85 85 LEU N N 15 122.071 . . . . . . . . 83 L N . 52970 1 622 . 1 . 1 86 86 SER H H 1 8.104 . . . . . . . . 84 S HN . 52970 1 623 . 1 . 1 86 86 SER HA H 1 4.292 . . . . . . . . 84 S HA . 52970 1 624 . 1 . 1 86 86 SER HB2 H 1 3.877 . . 2 . . . . . 84 S HB1 . 52970 1 625 . 1 . 1 86 86 SER HB3 H 1 3.819 . . 2 . . . . . 84 S HB2 . 52970 1 626 . 1 . 1 86 86 SER C C 13 174.871 . . . . . . . . 84 S C . 52970 1 627 . 1 . 1 86 86 SER CA C 13 59.039 . . . . . . . . 84 S CA . 52970 1 628 . 1 . 1 86 86 SER CB C 13 63.618 . . . . . . . . 84 S CB . 52970 1 629 . 1 . 1 86 86 SER N N 15 115.467 . . . . . . . . 84 S N . 52970 1 630 . 1 . 1 87 87 HIS H H 1 8.246 . . . . . . . . 85 H HN . 52970 1 631 . 1 . 1 87 87 HIS HA H 1 4.625 . . . . . . . . 85 H HA . 52970 1 632 . 1 . 1 87 87 HIS HB2 H 1 3.206 . . 2 . . . . . 85 H HB1 . 52970 1 633 . 1 . 1 87 87 HIS HB3 H 1 3.106 . . 2 . . . . . 85 H HB2 . 52970 1 634 . 1 . 1 87 87 HIS C C 13 175.172 . . . . . . . . 85 H C . 52970 1 635 . 1 . 1 87 87 HIS CA C 13 56.215 . . . . . . . . 85 H CA . 52970 1 636 . 1 . 1 87 87 HIS CB C 13 29.875 . . . . . . . . 85 H CB . 52970 1 637 . 1 . 1 87 87 HIS N N 15 120.524 . . . . . . . . 85 H N . 52970 1 638 . 1 . 1 88 88 SER H H 1 8.245 . . . . . . . . 86 S HN . 52970 1 639 . 1 . 1 88 88 SER HA H 1 4.369 . . . . . . . . 86 S HA . 52970 1 640 . 1 . 1 88 88 SER HB2 H 1 3.803 . . 2 . . . . . 86 S HB2 . 52970 1 641 . 1 . 1 88 88 SER C C 13 174.456 . . . . . . . . 86 S C . 52970 1 642 . 1 . 1 88 88 SER CA C 13 58.724 . . . . . . . . 86 S CA . 52970 1 643 . 1 . 1 88 88 SER CB C 13 63.725 . . . . . . . . 86 S CB . 52970 1 644 . 1 . 1 88 88 SER N N 15 116.325 . . . . . . . . 86 S N . 52970 1 645 . 1 . 1 89 89 ARG H H 1 8.347 . . . . . . . . 87 R HN . 52970 1 646 . 1 . 1 89 89 ARG HA H 1 4.316 . . . . . . . . 87 R HA . 52970 1 647 . 1 . 1 89 89 ARG HB2 H 1 1.846 . . 2 . . . . . 87 R HB1 . 52970 1 648 . 1 . 1 89 89 ARG HB3 H 1 1.745 . . 2 . . . . . 87 R HB2 . 52970 1 649 . 1 . 1 89 89 ARG C C 13 176.340 . . . . . . . . 87 R C . 52970 1 650 . 1 . 1 89 89 ARG CA C 13 56.368 . . . . . . . . 87 R CA . 52970 1 651 . 1 . 1 89 89 ARG CB C 13 30.731 . . . . . . . . 87 R CB . 52970 1 652 . 1 . 1 89 89 ARG N N 15 123.088 . . . . . . . . 87 R N . 52970 1 653 . 1 . 1 90 90 ILE H H 1 8.186 . . . . . . . . 88 I HN . 52970 1 654 . 1 . 1 90 90 ILE HA H 1 4.111 . . . . . . . . 88 I HA . 52970 1 655 . 1 . 1 90 90 ILE HB H 1 1.819 . . . . . . . . 88 I HB . 52970 1 656 . 1 . 1 90 90 ILE C C 13 176.026 . . . . . . . . 88 I C . 52970 1 657 . 1 . 1 90 90 ILE CA C 13 61.390 . . . . . . . . 88 I CA . 52970 1 658 . 1 . 1 90 90 ILE CB C 13 38.725 . . . . . . . . 88 I CB . 52970 1 659 . 1 . 1 90 90 ILE N N 15 121.892 . . . . . . . . 88 I N . 52970 1 660 . 1 . 1 91 91 ASP H H 1 8.417 . . . . . . . . 89 D HN . 52970 1 661 . 1 . 1 91 91 ASP HA H 1 4.564 . . . . . . . . 89 D HA . 52970 1 662 . 1 . 1 91 91 ASP HB2 H 1 2.705 . . 2 . . . . . 89 D HB1 . 52970 1 663 . 1 . 1 91 91 ASP HB3 H 1 2.579 . . 2 . . . . . 89 D HB2 . 52970 1 664 . 1 . 1 91 91 ASP C C 13 176.396 . . . . . . . . 89 D C . 52970 1 665 . 1 . 1 91 91 ASP CA C 13 54.477 . . . . . . . . 89 D CA . 52970 1 666 . 1 . 1 91 91 ASP CB C 13 41.105 . . . . . . . . 89 D CB . 52970 1 667 . 1 . 1 91 91 ASP N N 15 124.290 . . . . . . . . 89 D N . 52970 1 668 . 1 . 1 92 92 LYS H H 1 8.289 . . . . . . . . 90 K HN . 52970 1 669 . 1 . 1 92 92 LYS HA H 1 4.173 . . . . . . . . 90 K HA . 52970 1 670 . 1 . 1 92 92 LYS HB2 H 1 1.819 . . 2 . . . . . 90 K HB1 . 52970 1 671 . 1 . 1 92 92 LYS HB3 H 1 1.760 . . 2 . . . . . 90 K HB2 . 52970 1 672 . 1 . 1 92 92 LYS C C 13 176.657 . . . . . . . . 90 K C . 52970 1 673 . 1 . 1 92 92 LYS CA C 13 57.204 . . . . . . . . 90 K CA . 52970 1 674 . 1 . 1 92 92 LYS CB C 13 32.930 . . . . . . . . 90 K CB . 52970 1 675 . 1 . 1 92 92 LYS N N 15 122.155 . . . . . . . . 90 K N . 52970 1 676 . 1 . 1 93 93 ASP H H 1 8.396 . . . . . . . . 91 D HN . 52970 1 677 . 1 . 1 93 93 ASP HA H 1 4.543 . . . . . . . . 91 D HA . 52970 1 678 . 1 . 1 93 93 ASP HB2 H 1 2.703 . . 2 . . . . . 91 D HB1 . 52970 1 679 . 1 . 1 93 93 ASP HB3 H 1 2.652 . . 2 . . . . . 91 D HB2 . 52970 1 680 . 1 . 1 93 93 ASP C C 13 177.013 . . . . . . . . 91 D C . 52970 1 681 . 1 . 1 93 93 ASP CA C 13 55.391 . . . . . . . . 91 D CA . 52970 1 682 . 1 . 1 93 93 ASP CB C 13 40.931 . . . . . . . . 91 D CB . 52970 1 683 . 1 . 1 93 93 ASP N N 15 120.666 . . . . . . . . 91 D N . 52970 1 684 . 1 . 1 94 94 VAL H H 1 7.937 . . . . . . . . 92 V HN . 52970 1 685 . 1 . 1 94 94 VAL HA H 1 3.926 . . . . . . . . 92 V HA . 52970 1 686 . 1 . 1 94 94 VAL HB H 1 2.120 . . . . . . . . 92 V HB . 52970 1 687 . 1 . 1 94 94 VAL C C 13 177.053 . . . . . . . . 92 V C . 52970 1 688 . 1 . 1 94 94 VAL CA C 13 63.542 . . . . . . . . 92 V CA . 52970 1 689 . 1 . 1 94 94 VAL CB C 13 32.545 . . . . . . . . 92 V CB . 52970 1 690 . 1 . 1 94 94 VAL N N 15 119.788 . . . . . . . . 92 V N . 52970 1 691 . 1 . 1 95 95 GLU H H 1 8.342 . . . . . . . . 93 E HN . 52970 1 692 . 1 . 1 95 95 GLU HA H 1 4.172 . . . . . . . . 93 E HA . 52970 1 693 . 1 . 1 95 95 GLU HB2 H 1 1.965 . . 2 . . . . . 93 E HB2 . 52970 1 694 . 1 . 1 95 95 GLU C C 13 177.025 . . . . . . . . 93 E C . 52970 1 695 . 1 . 1 95 95 GLU CA C 13 57.433 . . . . . . . . 93 E CA . 52970 1 696 . 1 . 1 95 95 GLU CB C 13 29.914 . . . . . . . . 93 E CB . 52970 1 697 . 1 . 1 95 95 GLU N N 15 123.255 . . . . . . . . 93 E N . 52970 1 698 . 1 . 1 96 96 ASP H H 1 8.482 . . . . . . . . 94 D HN . 52970 1 699 . 1 . 1 96 96 ASP HA H 1 4.500 . . . . . . . . 94 D HA . 52970 1 700 . 1 . 1 96 96 ASP HB2 H 1 2.695 . . 2 . . . . . 94 D HB2 . 52970 1 701 . 1 . 1 96 96 ASP C C 13 177.293 . . . . . . . . 94 D C . 52970 1 702 . 1 . 1 96 96 ASP CA C 13 55.175 . . . . . . . . 94 D CA . 52970 1 703 . 1 . 1 96 96 ASP CB C 13 40.909 . . . . . . . . 94 D CB . 52970 1 704 . 1 . 1 96 96 ASP N N 15 121.585 . . . . . . . . 94 D N . 52970 1 705 . 1 . 1 97 97 LYS H H 1 8.245 . . . . . . . . 95 K HN . 52970 1 706 . 1 . 1 97 97 LYS HA H 1 4.155 . . . . . . . . 95 K HA . 52970 1 707 . 1 . 1 97 97 LYS HB2 H 1 1.871 . . 2 . . . . . 95 K HB1 . 52970 1 708 . 1 . 1 97 97 LYS HB3 H 1 1.783 . . 2 . . . . . 95 K HB2 . 52970 1 709 . 1 . 1 97 97 LYS C C 13 177.731 . . . . . . . . 95 K C . 52970 1 710 . 1 . 1 97 97 LYS CA C 13 57.430 . . . . . . . . 95 K CA . 52970 1 711 . 1 . 1 97 97 LYS CB C 13 32.448 . . . . . . . . 95 K CB . 52970 1 712 . 1 . 1 97 97 LYS N N 15 121.709 . . . . . . . . 95 K N . 52970 1 713 . 1 . 1 98 98 ARG H H 1 8.202 . . . . . . . . 96 R HN . 52970 1 714 . 1 . 1 98 98 ARG HA H 1 4.144 . . . . . . . . 96 R HA . 52970 1 715 . 1 . 1 98 98 ARG HB2 H 1 1.849 . . 2 . . . . . 96 R HB2 . 52970 1 716 . 1 . 1 98 98 ARG C C 13 177.293 . . . . . . . . 96 R C . 52970 1 717 . 1 . 1 98 98 ARG CA C 13 57.542 . . . . . . . . 96 R CA . 52970 1 718 . 1 . 1 98 98 ARG CB C 13 30.404 . . . . . . . . 96 R CB . 52970 1 719 . 1 . 1 98 98 ARG N N 15 121.217 . . . . . . . . 96 R N . 52970 1 720 . 1 . 1 99 99 GLN H H 1 8.315 . . . . . . . . 97 Q HN . 52970 1 721 . 1 . 1 99 99 GLN HA H 1 4.161 . . . . . . . . 97 Q HA . 52970 1 722 . 1 . 1 99 99 GLN HB2 H 1 2.084 . . 2 . . . . . 97 Q HB1 . 52970 1 723 . 1 . 1 99 99 GLN HB3 H 1 2.020 . . 2 . . . . . 97 Q HB2 . 52970 1 724 . 1 . 1 99 99 GLN C C 13 176.765 . . . . . . . . 97 Q C . 52970 1 725 . 1 . 1 99 99 GLN CA C 13 56.701 . . . . . . . . 97 Q CA . 52970 1 726 . 1 . 1 99 99 GLN CB C 13 28.874 . . . . . . . . 97 Q CB . 52970 1 727 . 1 . 1 99 99 GLN N N 15 120.228 . . . . . . . . 97 Q N . 52970 1 728 . 1 . 1 100 100 LYS H H 1 8.223 . . . . . . . . 98 K HN . 52970 1 729 . 1 . 1 100 100 LYS HA H 1 4.180 . . . . . . . . 98 K HA . 52970 1 730 . 1 . 1 100 100 LYS HB2 H 1 1.807 . . 2 . . . . . 98 K HB1 . 52970 1 731 . 1 . 1 100 100 LYS HB3 H 1 1.752 . . 2 . . . . . 98 K HB2 . 52970 1 732 . 1 . 1 100 100 LYS C C 13 176.840 . . . . . . . . 98 K C . 52970 1 733 . 1 . 1 100 100 LYS CA C 13 57.046 . . . . . . . . 98 K CA . 52970 1 734 . 1 . 1 100 100 LYS CB C 13 32.960 . . . . . . . . 98 K CB . 52970 1 735 . 1 . 1 100 100 LYS N N 15 121.896 . . . . . . . . 98 K N . 52970 1 736 . 1 . 1 101 101 ALA H H 1 8.172 . . . . . . . . 99 A HN . 52970 1 737 . 1 . 1 101 101 ALA HA H 1 4.251 . . . . . . . . 99 A HA . 52970 1 738 . 1 . 1 101 101 ALA HB1 H 1 1.401 . . . . . . . . 99 A HB# . 52970 1 739 . 1 . 1 101 101 ALA HB2 H 1 1.401 . . . . . . . . 99 A HB# . 52970 1 740 . 1 . 1 101 101 ALA HB3 H 1 1.401 . . . . . . . . 99 A HB# . 52970 1 741 . 1 . 1 101 101 ALA C C 13 178.566 . . . . . . . . 99 A C . 52970 1 742 . 1 . 1 101 101 ALA CA C 13 53.120 . . . . . . . . 99 A CA . 52970 1 743 . 1 . 1 101 101 ALA CB C 13 18.832 . . . . . . . . 99 A CB . 52970 1 744 . 1 . 1 101 101 ALA N N 15 124.243 . . . . . . . . 99 A N . 52970 1 745 . 1 . 1 102 102 ILE H H 1 8.050 . . . . . . . . 100 I HN . 52970 1 746 . 1 . 1 102 102 ILE HA H 1 3.984 . . . . . . . . 100 I HA . 52970 1 747 . 1 . 1 102 102 ILE HB H 1 1.869 . . . . . . . . 100 I HB . 52970 1 748 . 1 . 1 102 102 ILE C C 13 176.836 . . . . . . . . 100 I C . 52970 1 749 . 1 . 1 102 102 ILE CA C 13 62.263 . . . . . . . . 100 I CA . 52970 1 750 . 1 . 1 102 102 ILE CB C 13 38.572 . . . . . . . . 100 I CB . 52970 1 751 . 1 . 1 102 102 ILE N N 15 120.042 . . . . . . . . 100 I N . 52970 1 752 . 1 . 1 103 103 GLU H H 1 8.322 . . . . . . . . 101 E HN . 52970 1 753 . 1 . 1 103 103 GLU HA H 1 4.123 . . . . . . . . 101 E HA . 52970 1 754 . 1 . 1 103 103 GLU HB2 H 1 1.944 . . 2 . . . . . 101 E HB2 . 52970 1 755 . 1 . 1 103 103 GLU C C 13 176.966 . . . . . . . . 101 E C . 52970 1 756 . 1 . 1 103 103 GLU CA C 13 57.300 . . . . . . . . 101 E CA . 52970 1 757 . 1 . 1 103 103 GLU CB C 13 30.081 . . . . . . . . 101 E CB . 52970 1 758 . 1 . 1 103 103 GLU N N 15 123.298 . . . . . . . . 101 E N . 52970 1 759 . 1 . 1 104 104 GLU H H 1 8.244 . . . . . . . . 102 E HN . 52970 1 760 . 1 . 1 104 104 GLU HA H 1 4.110 . . . . . . . . 102 E HA . 52970 1 761 . 1 . 1 104 104 GLU HB2 H 1 1.835 . . 2 . . . . . 102 E HB2 . 52970 1 762 . 1 . 1 104 104 GLU C C 13 176.336 . . . . . . . . 102 E C . 52970 1 763 . 1 . 1 104 104 GLU CA C 13 56.978 . . . . . . . . 102 E CA . 52970 1 764 . 1 . 1 104 104 GLU CB C 13 30.319 . . . . . . . . 102 E CB . 52970 1 765 . 1 . 1 104 104 GLU N N 15 121.058 . . . . . . . . 102 E N . 52970 1 766 . 1 . 1 105 105 PHE H H 1 8.101 . . . . . . . . 103 F HN . 52970 1 767 . 1 . 1 105 105 PHE HA H 1 4.460 . . . . . . . . 103 F HA . 52970 1 768 . 1 . 1 105 105 PHE HB2 H 1 2.998 . . 2 . . . . . 103 F HB1 . 52970 1 769 . 1 . 1 105 105 PHE HB3 H 1 2.936 . . 2 . . . . . 103 F HB2 . 52970 1 770 . 1 . 1 105 105 PHE C C 13 175.638 . . . . . . . . 103 F C . 52970 1 771 . 1 . 1 105 105 PHE CA C 13 58.299 . . . . . . . . 103 F CA . 52970 1 772 . 1 . 1 105 105 PHE CB C 13 39.602 . . . . . . . . 103 F CB . 52970 1 773 . 1 . 1 105 105 PHE N N 15 120.338 . . . . . . . . 103 F N . 52970 1 774 . 1 . 1 106 106 PHE H H 1 8.103 . . . . . . . . 104 F HN . 52970 1 775 . 1 . 1 106 106 PHE HA H 1 4.608 . . . . . . . . 104 F HA . 52970 1 776 . 1 . 1 106 106 PHE HB2 H 1 3.144 . . 2 . . . . . 104 F HB1 . 52970 1 777 . 1 . 1 106 106 PHE HB3 H 1 2.984 . . 2 . . . . . 104 F HB2 . 52970 1 778 . 1 . 1 106 106 PHE C C 13 175.766 . . . . . . . . 104 F C . 52970 1 779 . 1 . 1 106 106 PHE CA C 13 57.891 . . . . . . . . 104 F CA . 52970 1 780 . 1 . 1 106 106 PHE CB C 13 39.703 . . . . . . . . 104 F CB . 52970 1 781 . 1 . 1 106 106 PHE N N 15 120.486 . . . . . . . . 104 F N . 52970 1 782 . 1 . 1 107 107 THR H H 1 8.055 . . . . . . . . 105 T HN . 52970 1 783 . 1 . 1 107 107 THR HA H 1 4.257 . . . . . . . . 105 T HA . 52970 1 784 . 1 . 1 107 107 THR HB H 1 4.161 . . . . . . . . 105 T HB . 52970 1 785 . 1 . 1 107 107 THR C C 13 174.186 . . . . . . . . 105 T C . 52970 1 786 . 1 . 1 107 107 THR CA C 13 61.896 . . . . . . . . 105 T CA . 52970 1 787 . 1 . 1 107 107 THR CB C 13 69.809 . . . . . . . . 105 T CB . 52970 1 788 . 1 . 1 107 107 THR N N 15 115.759 . . . . . . . . 105 T N . 52970 1 789 . 1 . 1 108 108 LYS H H 1 8.237 . . . . . . . . 106 K HN . 52970 1 790 . 1 . 1 108 108 LYS HA H 1 4.257 . . . . . . . . 106 K HA . 52970 1 791 . 1 . 1 108 108 LYS HB2 H 1 1.817 . . 2 . . . . . 106 K HB1 . 52970 1 792 . 1 . 1 108 108 LYS HB3 H 1 1.726 . . 2 . . . . . 106 K HB2 . 52970 1 793 . 1 . 1 108 108 LYS C C 13 176.092 . . . . . . . . 106 K C . 52970 1 794 . 1 . 1 108 108 LYS CA C 13 56.390 . . . . . . . . 106 K CA . 52970 1 795 . 1 . 1 108 108 LYS CB C 13 33.007 . . . . . . . . 106 K CB . 52970 1 796 . 1 . 1 108 108 LYS N N 15 123.572 . . . . . . . . 106 K N . 52970 1 797 . 1 . 1 109 109 ASP H H 1 8.358 . . . . . . . . 107 D HN . 52970 1 798 . 1 . 1 109 109 ASP HA H 1 4.549 . . . . . . . . 107 D HA . 52970 1 799 . 1 . 1 109 109 ASP HB2 H 1 2.645 . . 2 . . . . . 107 D HB1 . 52970 1 800 . 1 . 1 109 109 ASP HB3 H 1 2.515 . . 2 . . . . . 107 D HB2 . 52970 1 801 . 1 . 1 109 109 ASP C C 13 175.791 . . . . . . . . 107 D C . 52970 1 802 . 1 . 1 109 109 ASP CA C 13 54.531 . . . . . . . . 107 D CA . 52970 1 803 . 1 . 1 109 109 ASP CB C 13 41.086 . . . . . . . . 107 D CB . 52970 1 804 . 1 . 1 109 109 ASP N N 15 121.455 . . . . . . . . 107 D N . 52970 1 805 . 1 . 1 110 110 VAL H H 1 8.067 . . . . . . . . 108 V HN . 52970 1 806 . 1 . 1 110 110 VAL HA H 1 4.042 . . . . . . . . 108 V HA . 52970 1 807 . 1 . 1 110 110 VAL HB H 1 1.998 . . . . . . . . 108 V HB . 52970 1 808 . 1 . 1 110 110 VAL C C 13 175.823 . . . . . . . . 108 V C . 52970 1 809 . 1 . 1 110 110 VAL CA C 13 62.218 . . . . . . . . 108 V CA . 52970 1 810 . 1 . 1 110 110 VAL CB C 13 32.862 . . . . . . . . 108 V CB . 52970 1 811 . 1 . 1 110 110 VAL N N 15 120.573 . . . . . . . . 108 V N . 52970 1 812 . 1 . 1 111 111 ILE H H 1 8.346 . . . . . . . . 109 I HN . 52970 1 813 . 1 . 1 111 111 ILE HA H 1 4.124 . . . . . . . . 109 I HA . 52970 1 814 . 1 . 1 111 111 ILE HB H 1 1.778 . . . . . . . . 109 I HB . 52970 1 815 . 1 . 1 111 111 ILE C C 13 176.049 . . . . . . . . 109 I C . 52970 1 816 . 1 . 1 111 111 ILE CA C 13 60.668 . . . . . . . . 109 I CA . 52970 1 817 . 1 . 1 111 111 ILE CB C 13 38.330 . . . . . . . . 109 I CB . 52970 1 818 . 1 . 1 111 111 ILE N N 15 126.264 . . . . . . . . 109 I N . 52970 1 819 . 1 . 1 112 112 VAL H H 1 8.455 . . . . . . . . 110 V HN . 52970 1 820 . 1 . 1 112 112 VAL HA H 1 4.377 . . . . . . . . 110 V HA . 52970 1 821 . 1 . 1 112 112 VAL C C 13 174.217 . . . . . . . . 110 V C . 52970 1 822 . 1 . 1 112 112 VAL CA C 13 59.683 . . . . . . . . 110 V CA . 52970 1 823 . 1 . 1 112 112 VAL CB C 13 32.580 . . . . . . . . 110 V CB . 52970 1 824 . 1 . 1 112 112 VAL N N 15 128.082 . . . . . . . . 110 V N . 52970 1 825 . 1 . 1 113 113 PRO HA H 1 4.365 . . . . . . . . 111 P HA . 52970 1 826 . 1 . 1 113 113 PRO HB2 H 1 2.240 . . 2 . . . . . 111 P HB1 . 52970 1 827 . 1 . 1 113 113 PRO HB3 H 1 1.822 . . 2 . . . . . 111 P HB2 . 52970 1 828 . 1 . 1 113 113 PRO C C 13 176.468 . . . . . . . . 111 P C . 52970 1 829 . 1 . 1 113 113 PRO CA C 13 62.935 . . . . . . . . 111 P CA . 52970 1 830 . 1 . 1 113 113 PRO CB C 13 32.223 . . . . . . . . 111 P CB . 52970 1 831 . 1 . 1 114 114 SER H H 1 8.504 . . . . . . . . 112 S HN . 52970 1 832 . 1 . 1 114 114 SER HA H 1 4.625 . . . . . . . . 112 S HA . 52970 1 833 . 1 . 1 114 114 SER HB2 H 1 3.832 . . 2 . . . . . 112 S HB1 . 52970 1 834 . 1 . 1 114 114 SER HB3 H 1 3.726 . . 2 . . . . . 112 S HB2 . 52970 1 835 . 1 . 1 114 114 SER C C 13 173.212 . . . . . . . . 112 S C . 52970 1 836 . 1 . 1 114 114 SER CA C 13 56.188 . . . . . . . . 112 S CA . 52970 1 837 . 1 . 1 114 114 SER CB C 13 63.338 . . . . . . . . 112 S CB . 52970 1 838 . 1 . 1 114 114 SER N N 15 117.681 . . . . . . . . 112 S N . 52970 1 839 . 1 . 1 115 115 PRO HA H 1 4.364 . . . . . . . . 113 P HA . 52970 1 840 . 1 . 1 115 115 PRO HB2 H 1 2.139 . . 2 . . . . . 113 P HB1 . 52970 1 841 . 1 . 1 115 115 PRO HB3 H 1 1.638 . . 2 . . . . . 113 P HB2 . 52970 1 842 . 1 . 1 115 115 PRO C C 13 176.555 . . . . . . . . 113 P C . 52970 1 843 . 1 . 1 115 115 PRO CA C 13 63.386 . . . . . . . . 113 P CA . 52970 1 844 . 1 . 1 115 115 PRO CB C 13 31.840 . . . . . . . . 113 P CB . 52970 1 845 . 1 . 1 116 116 TRP H H 1 8.072 . . . . . . . . 114 W HN . 52970 1 846 . 1 . 1 116 116 TRP HA H 1 4.663 . . . . . . . . 114 W HA . 52970 1 847 . 1 . 1 116 116 TRP HB2 H 1 3.265 . . 2 . . . . . 114 W HB1 . 52970 1 848 . 1 . 1 116 116 TRP HB3 H 1 3.206 . . 2 . . . . . 114 W HB2 . 52970 1 849 . 1 . 1 116 116 TRP C C 13 176.309 . . . . . . . . 114 W C . 52970 1 850 . 1 . 1 116 116 TRP CA C 13 57.452 . . . . . . . . 114 W CA . 52970 1 851 . 1 . 1 116 116 TRP CB C 13 29.379 . . . . . . . . 114 W CB . 52970 1 852 . 1 . 1 116 116 TRP N N 15 120.598 . . . . . . . . 114 W N . 52970 1 853 . 1 . 1 117 117 THR H H 1 7.735 . . . . . . . . 115 T HN . 52970 1 854 . 1 . 1 117 117 THR HA H 1 4.192 . . . . . . . . 115 T HA . 52970 1 855 . 1 . 1 117 117 THR HB H 1 4.020 . . . . . . . . 115 T HB . 52970 1 856 . 1 . 1 117 117 THR C C 13 173.506 . . . . . . . . 115 T C . 52970 1 857 . 1 . 1 117 117 THR CA C 13 61.503 . . . . . . . . 115 T CA . 52970 1 858 . 1 . 1 117 117 THR CB C 13 70.177 . . . . . . . . 115 T CB . 52970 1 859 . 1 . 1 117 117 THR N N 15 116.049 . . . . . . . . 115 T N . 52970 1 860 . 1 . 1 118 118 ASP H H 1 8.203 . . . . . . . . 116 D HN . 52970 1 861 . 1 . 1 118 118 ASP HA H 1 4.432 . . . . . . . . 116 D HA . 52970 1 862 . 1 . 1 118 118 ASP HB2 H 1 2.600 . . 2 . . . . . 116 D HB2 . 52970 1 863 . 1 . 1 118 118 ASP C C 13 176.059 . . . . . . . . 116 D C . 52970 1 864 . 1 . 1 118 118 ASP CA C 13 54.272 . . . . . . . . 116 D CA . 52970 1 865 . 1 . 1 118 118 ASP CB C 13 41.062 . . . . . . . . 116 D CB . 52970 1 866 . 1 . 1 118 118 ASP N N 15 122.306 . . . . . . . . 116 D N . 52970 1 867 . 1 . 1 119 119 HIS H H 1 8.327 . . . . . . . . 117 H HN . 52970 1 868 . 1 . 1 119 119 HIS HA H 1 4.582 . . . . . . . . 117 H HA . 52970 1 869 . 1 . 1 119 119 HIS HB2 H 1 3.165 . . 2 . . . . . 117 H HB1 . 52970 1 870 . 1 . 1 119 119 HIS HB3 H 1 3.066 . . 2 . . . . . 117 H HB2 . 52970 1 871 . 1 . 1 119 119 HIS C C 13 174.823 . . . . . . . . 117 H C . 52970 1 872 . 1 . 1 119 119 HIS CA C 13 55.876 . . . . . . . . 117 H CA . 52970 1 873 . 1 . 1 119 119 HIS CB C 13 29.659 . . . . . . . . 117 H CB . 52970 1 874 . 1 . 1 119 119 HIS N N 15 119.187 . . . . . . . . 117 H N . 52970 1 875 . 1 . 1 120 120 GLU H H 1 8.432 . . . . . . . . 118 E HN . 52970 1 876 . 1 . 1 120 120 GLU HA H 1 4.193 . . . . . . . . 118 E HA . 52970 1 877 . 1 . 1 120 120 GLU HB2 H 1 2.008 . . 2 . . . . . 118 E HB1 . 52970 1 878 . 1 . 1 120 120 GLU HB3 H 1 1.911 . . 2 . . . . . 118 E HB2 . 52970 1 879 . 1 . 1 120 120 GLU C C 13 176.901 . . . . . . . . 118 E C . 52970 1 880 . 1 . 1 120 120 GLU CA C 13 56.831 . . . . . . . . 118 E CA . 52970 1 881 . 1 . 1 120 120 GLU CB C 13 30.118 . . . . . . . . 118 E CB . 52970 1 882 . 1 . 1 120 120 GLU N N 15 121.770 . . . . . . . . 118 E N . 52970 1 883 . 1 . 1 121 121 GLY H H 1 8.508 . . . . . . . . 119 G HN . 52970 1 884 . 1 . 1 121 121 GLY HA2 H 1 3.885 . . . . . . . . 119 G HA2 . 52970 1 885 . 1 . 1 121 121 GLY C C 13 173.305 . . . . . . . . 119 G C . 52970 1 886 . 1 . 1 121 121 GLY CA C 13 45.451 . . . . . . . . 119 G CA . 52970 1 887 . 1 . 1 121 121 GLY N N 15 110.821 . . . . . . . . 119 G N . 52970 1 888 . 1 . 1 122 122 LYS H H 1 7.868 . . . . . . . . 120 K HN . 52970 1 889 . 1 . 1 122 122 LYS HA H 1 4.146 . . . . . . . . 120 K HA . 52970 1 890 . 1 . 1 122 122 LYS HB2 H 1 1.793 . . 2 . . . . . 120 K HB1 . 52970 1 891 . 1 . 1 122 122 LYS HB3 H 1 1.660 . . 2 . . . . . 120 K HB2 . 52970 1 892 . 1 . 1 122 122 LYS C C 13 181.555 . . . . . . . . 120 K C . 52970 1 893 . 1 . 1 122 122 LYS CA C 13 57.445 . . . . . . . . 120 K CA . 52970 1 894 . 1 . 1 122 122 LYS CB C 13 33.597 . . . . . . . . 120 K CB . 52970 1 895 . 1 . 1 122 122 LYS N N 15 125.923 . . . . . . . . 120 K N . 52970 1 stop_ save_