data_27778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27778 _Entry.Title ; Backbone chemical shift assignments of human kappa-casein fragment 24 134 at pH 3.9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-08 _Entry.Accession_date 2019-02-08 _Entry.Last_release_date 2019-02-08 _Entry.Original_release_date 2019-02-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 Andrey Shernyukov . V. . . 27778 2 Sergey Ovcherenko . S. . . 27778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 354 27778 '15N chemical shifts' 99 27778 '1H chemical shifts' 198 27778 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 . . 2019-08-15 . original BMRB . 27778 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27778 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31408975 _Citation.Full_citation . _Citation.Title ; Structural and Aggregation Features of a Human k-Casein Fragment with Antitumor and Cell-Penetrating Properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full 'Molecules (Basel, Switzerland)' _Citation.Journal_volume 24 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-3049 _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 E2919 _Citation.Page_last E2919 _Citation.Year 2019 _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 Olga Chinak . A. . . 27778 1 2 Andrey Shernyukov . V. . . 27778 1 3 Sergey Ovcherenko . S. . . 27778 1 4 Evgeniy Sviridov . A. . . 27778 1 5 Victor Golyshev . M. . . 27778 1 6 Alexander Fomin . S. . . 27778 1 7 Inna Pyshnaya . A. . . 27778 1 8 Elena Kuligina . V. . . 27778 1 9 Vladimir Richter . A. . . 27778 1 10 Elena Bagryanskaya . G. . . 27778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27778 _Assembly.ID 1 _Assembly.Name 'RL2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 RL2 1 $RL2 A . yes 'intrinsically disordered' no no . . . 27778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RL2 _Entity.Sf_category entity _Entity.Sf_framecode RL2 _Entity.Entry_ID 27778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RL2 _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 ; MNQKQPACHENDERPFYQKT APYVPMYYVPNSYPYYGTNL YQRRPAIAINNPYVPRTYYA NPAVVRPHAQIPQRQYLPNS HPPTVVRRPNLHPSFIAIPP KKIQDKIIIPTIGGSHHHHH H ; _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . MET . 27778 1 2 . ASN . 27778 1 3 . GLN . 27778 1 4 . LYS . 27778 1 5 . GLN . 27778 1 6 . PRO . 27778 1 7 . ALA . 27778 1 8 . CYS . 27778 1 9 . HIS . 27778 1 10 . GLU . 27778 1 11 . ASN . 27778 1 12 . ASP . 27778 1 13 . GLU . 27778 1 14 . ARG . 27778 1 15 . PRO . 27778 1 16 . PHE . 27778 1 17 . TYR . 27778 1 18 . GLN . 27778 1 19 . LYS . 27778 1 20 . THR . 27778 1 21 . ALA . 27778 1 22 . PRO . 27778 1 23 . TYR . 27778 1 24 . VAL . 27778 1 25 . PRO . 27778 1 26 . MET . 27778 1 27 . TYR . 27778 1 28 . TYR . 27778 1 29 . VAL . 27778 1 30 . PRO . 27778 1 31 . ASN . 27778 1 32 . SER . 27778 1 33 . TYR . 27778 1 34 . PRO . 27778 1 35 . TYR . 27778 1 36 . TYR . 27778 1 37 . GLY . 27778 1 38 . THR . 27778 1 39 . ASN . 27778 1 40 . LEU . 27778 1 41 . TYR . 27778 1 42 . GLN . 27778 1 43 . ARG . 27778 1 44 . ARG . 27778 1 45 . PRO . 27778 1 46 . ALA . 27778 1 47 . ILE . 27778 1 48 . ALA . 27778 1 49 . ILE . 27778 1 50 . ASN . 27778 1 51 . ASN . 27778 1 52 . PRO . 27778 1 53 . TYR . 27778 1 54 . VAL . 27778 1 55 . PRO . 27778 1 56 . ARG . 27778 1 57 . THR . 27778 1 58 . TYR . 27778 1 59 . TYR . 27778 1 60 . ALA . 27778 1 61 . ASN . 27778 1 62 . PRO . 27778 1 63 . ALA . 27778 1 64 . VAL . 27778 1 65 . VAL . 27778 1 66 . ARG . 27778 1 67 . PRO . 27778 1 68 . HIS . 27778 1 69 . ALA . 27778 1 70 . GLN . 27778 1 71 . ILE . 27778 1 72 . PRO . 27778 1 73 . GLN . 27778 1 74 . ARG . 27778 1 75 . GLN . 27778 1 76 . TYR . 27778 1 77 . LEU . 27778 1 78 . PRO . 27778 1 79 . ASN . 27778 1 80 . SER . 27778 1 81 . HIS . 27778 1 82 . PRO . 27778 1 83 . PRO . 27778 1 84 . THR . 27778 1 85 . VAL . 27778 1 86 . VAL . 27778 1 87 . ARG . 27778 1 88 . ARG . 27778 1 89 . PRO . 27778 1 90 . ASN . 27778 1 91 . LEU . 27778 1 92 . HIS . 27778 1 93 . PRO . 27778 1 94 . SER . 27778 1 95 . PHE . 27778 1 96 . ILE . 27778 1 97 . ALA . 27778 1 98 . ILE . 27778 1 99 . PRO . 27778 1 100 . PRO . 27778 1 101 . LYS . 27778 1 102 . LYS . 27778 1 103 . ILE . 27778 1 104 . GLN . 27778 1 105 . ASP . 27778 1 106 . LYS . 27778 1 107 . ILE . 27778 1 108 . ILE . 27778 1 109 . ILE . 27778 1 110 . PRO . 27778 1 111 . THR . 27778 1 112 . ILE . 27778 1 113 . GLY . 27778 1 114 . GLY . 27778 1 115 . SER . 27778 1 116 . HIS . 27778 1 117 . HIS . 27778 1 118 . HIS . 27778 1 119 . HIS . 27778 1 120 . HIS . 27778 1 121 . HIS . 27778 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 27778 1 . ASN 2 2 27778 1 . GLN 3 3 27778 1 . LYS 4 4 27778 1 . GLN 5 5 27778 1 . PRO 6 6 27778 1 . ALA 7 7 27778 1 . CYS 8 8 27778 1 . HIS 9 9 27778 1 . GLU 10 10 27778 1 . ASN 11 11 27778 1 . ASP 12 12 27778 1 . GLU 13 13 27778 1 . ARG 14 14 27778 1 . PRO 15 15 27778 1 . PHE 16 16 27778 1 . TYR 17 17 27778 1 . GLN 18 18 27778 1 . LYS 19 19 27778 1 . THR 20 20 27778 1 . ALA 21 21 27778 1 . PRO 22 22 27778 1 . TYR 23 23 27778 1 . VAL 24 24 27778 1 . PRO 25 25 27778 1 . MET 26 26 27778 1 . TYR 27 27 27778 1 . TYR 28 28 27778 1 . VAL 29 29 27778 1 . PRO 30 30 27778 1 . ASN 31 31 27778 1 . SER 32 32 27778 1 . TYR 33 33 27778 1 . PRO 34 34 27778 1 . TYR 35 35 27778 1 . TYR 36 36 27778 1 . GLY 37 37 27778 1 . THR 38 38 27778 1 . ASN 39 39 27778 1 . LEU 40 40 27778 1 . TYR 41 41 27778 1 . GLN 42 42 27778 1 . ARG 43 43 27778 1 . ARG 44 44 27778 1 . PRO 45 45 27778 1 . ALA 46 46 27778 1 . ILE 47 47 27778 1 . ALA 48 48 27778 1 . ILE 49 49 27778 1 . ASN 50 50 27778 1 . ASN 51 51 27778 1 . PRO 52 52 27778 1 . TYR 53 53 27778 1 . VAL 54 54 27778 1 . PRO 55 55 27778 1 . ARG 56 56 27778 1 . THR 57 57 27778 1 . TYR 58 58 27778 1 . TYR 59 59 27778 1 . ALA 60 60 27778 1 . ASN 61 61 27778 1 . PRO 62 62 27778 1 . ALA 63 63 27778 1 . VAL 64 64 27778 1 . VAL 65 65 27778 1 . ARG 66 66 27778 1 . PRO 67 67 27778 1 . HIS 68 68 27778 1 . ALA 69 69 27778 1 . GLN 70 70 27778 1 . ILE 71 71 27778 1 . PRO 72 72 27778 1 . GLN 73 73 27778 1 . ARG 74 74 27778 1 . GLN 75 75 27778 1 . TYR 76 76 27778 1 . LEU 77 77 27778 1 . PRO 78 78 27778 1 . ASN 79 79 27778 1 . SER 80 80 27778 1 . HIS 81 81 27778 1 . PRO 82 82 27778 1 . PRO 83 83 27778 1 . THR 84 84 27778 1 . VAL 85 85 27778 1 . VAL 86 86 27778 1 . ARG 87 87 27778 1 . ARG 88 88 27778 1 . PRO 89 89 27778 1 . ASN 90 90 27778 1 . LEU 91 91 27778 1 . HIS 92 92 27778 1 . PRO 93 93 27778 1 . SER 94 94 27778 1 . PHE 95 95 27778 1 . ILE 96 96 27778 1 . ALA 97 97 27778 1 . ILE 98 98 27778 1 . PRO 99 99 27778 1 . PRO 100 100 27778 1 . LYS 101 101 27778 1 . LYS 102 102 27778 1 . ILE 103 103 27778 1 . GLN 104 104 27778 1 . ASP 105 105 27778 1 . LYS 106 106 27778 1 . ILE 107 107 27778 1 . ILE 108 108 27778 1 . ILE 109 109 27778 1 . PRO 110 110 27778 1 . THR 111 111 27778 1 . ILE 112 112 27778 1 . GLY 113 113 27778 1 . GLY 114 114 27778 1 . SER 115 115 27778 1 . HIS 116 116 27778 1 . HIS 117 117 27778 1 . HIS 118 118 27778 1 . HIS 119 119 27778 1 . HIS 120 120 27778 1 . HIS 121 121 27778 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 27778 _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 $RL2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27778 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 27778 _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 $RL2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGSDI/RL2 . . . 27778 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27778 _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 RL2 '[U-98% 13C; U-98% 15N]' . . 1 $RL2 . . 1 . . mM . . . . 27778 1 2 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 27778 1 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27778 1 4 DSS 'natural abundance' . . . . . . 75 50 100 uM . . . . 27778 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 27778 _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 'ionic strength' 20 . mM 27778 1 pH 3.9 . pH 27778 1 pressure 1 . atm 27778 1 temperature 293.2 . K 27778 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27778 _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' . . 27778 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27778 1 . processing 27778 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27778 _Software.ID 2 _Software.Type . _Software.Name CCPNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27778 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27778 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 27778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27778 _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 . 600 . . . 27778 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 27778 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 1 4 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 1 6 '3D 1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27778 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 27778 _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 . . . . . 27778 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27778 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27778 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 27778 _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' . . . 27778 1 2 '3D HNCO' . . . 27778 1 3 '3D HN(CA)CO' . . . 27778 1 4 '3D CBCANH' . . . 27778 1 5 '3D CBCA(CO)NH' . . . 27778 1 6 '3D 1H-15N TOCSY-HSQC' . . . 27778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 172.086 0.000 . 1 . . . . . 1 MET C . 27778 1 2 . 1 1 1 1 MET CA C 13 55.071 0.000 . 1 . . . . . 1 MET CA . 27778 1 3 . 1 1 1 1 MET CB C 13 32.703 0.000 . 1 . . . . . 1 MET CB . 27778 1 4 . 1 1 2 2 ASN H H 1 8.985 0.000 . 1 . . . . . 2 ASN H . 27778 1 5 . 1 1 2 2 ASN HA H 1 4.786 0.000 . 1 . . . . . 2 ASN HA . 27778 1 6 . 1 1 2 2 ASN C C 13 174.752 0.003 . 1 . . . . . 2 ASN C . 27778 1 7 . 1 1 2 2 ASN CA C 13 53.384 0.001 . 1 . . . . . 2 ASN CA . 27778 1 8 . 1 1 2 2 ASN CB C 13 38.779 0.019 . 1 . . . . . 2 ASN CB . 27778 1 9 . 1 1 2 2 ASN N N 15 122.405 0.012 . 1 . . . . . 2 ASN N . 27778 1 10 . 1 1 3 3 GLN H H 1 8.635 0.000 . 1 . . . . . 3 GLN H . 27778 1 11 . 1 1 3 3 GLN HA H 1 4.341 0.000 . 1 . . . . . 3 GLN HA . 27778 1 12 . 1 1 3 3 GLN C C 13 175.812 0.005 . 1 . . . . . 3 GLN C . 27778 1 13 . 1 1 3 3 GLN CA C 13 55.954 0.008 . 1 . . . . . 3 GLN CA . 27778 1 14 . 1 1 3 3 GLN CB C 13 29.567 0.003 . 1 . . . . . 3 GLN CB . 27778 1 15 . 1 1 3 3 GLN N N 15 121.767 0.010 . 1 . . . . . 3 GLN N . 27778 1 16 . 1 1 4 4 LYS H H 1 8.496 0.002 . 1 . . . . . 4 LYS H . 27778 1 17 . 1 1 4 4 LYS HA H 1 4.305 0.000 . 1 . . . . . 4 LYS HA . 27778 1 18 . 1 1 4 4 LYS C C 13 176.412 0.001 . 1 . . . . . 4 LYS C . 27778 1 19 . 1 1 4 4 LYS CA C 13 56.450 0.000 . 1 . . . . . 4 LYS CA . 27778 1 20 . 1 1 4 4 LYS CB C 13 32.902 0.001 . 1 . . . . . 4 LYS CB . 27778 1 21 . 1 1 4 4 LYS N N 15 123.170 0.006 . 1 . . . . . 4 LYS N . 27778 1 22 . 1 1 5 5 GLN H H 1 8.492 0.002 . 1 . . . . . 5 GLN H . 27778 1 23 . 1 1 5 5 GLN HA H 1 4.634 0.000 . 1 . . . . . 5 GLN HA . 27778 1 24 . 1 1 5 5 GLN C C 13 173.969 0.000 . 1 . . . . . 5 GLN C . 27778 1 25 . 1 1 5 5 GLN CA C 13 53.682 0.000 . 1 . . . . . 5 GLN CA . 27778 1 26 . 1 1 5 5 GLN CB C 13 28.783 0.000 . 1 . . . . . 5 GLN CB . 27778 1 27 . 1 1 5 5 GLN N N 15 123.064 0.019 . 1 . . . . . 5 GLN N . 27778 1 28 . 1 1 6 6 PRO C C 13 176.585 0.000 . 1 . . . . . 6 PRO C . 27778 1 29 . 1 1 6 6 PRO CA C 13 63.101 0.000 . 1 . . . . . 6 PRO CA . 27778 1 30 . 1 1 6 6 PRO CB C 13 32.106 0.000 . 1 . . . . . 6 PRO CB . 27778 1 31 . 1 1 7 7 ALA H H 1 8.496 0.001 . 1 . . . . . 7 ALA H . 27778 1 32 . 1 1 7 7 ALA HA H 1 4.308 0.000 . 1 . . . . . 7 ALA HA . 27778 1 33 . 1 1 7 7 ALA C C 13 177.649 0.009 . 1 . . . . . 7 ALA C . 27778 1 34 . 1 1 7 7 ALA CA C 13 52.606 0.001 . 1 . . . . . 7 ALA CA . 27778 1 35 . 1 1 7 7 ALA CB C 13 19.151 0.002 . 1 . . . . . 7 ALA CB . 27778 1 36 . 1 1 7 7 ALA N N 15 124.432 0.004 . 1 . . . . . 7 ALA N . 27778 1 37 . 1 1 8 8 CYS H H 1 8.374 0.000 . 1 . . . . . 8 CYS H . 27778 1 38 . 1 1 8 8 CYS HA H 1 4.466 0.000 . 1 . . . . . 8 CYS HA . 27778 1 39 . 1 1 8 8 CYS C C 13 174.467 0.008 . 1 . . . . . 8 CYS C . 27778 1 40 . 1 1 8 8 CYS CA C 13 58.348 0.011 . 1 . . . . . 8 CYS CA . 27778 1 41 . 1 1 8 8 CYS CB C 13 28.002 0.019 . 1 . . . . . 8 CYS CB . 27778 1 42 . 1 1 8 8 CYS N N 15 118.498 0.003 . 1 . . . . . 8 CYS N . 27778 1 43 . 1 1 9 9 HIS H H 1 8.731 0.000 . 1 . . . . . 9 HIS H . 27778 1 44 . 1 1 9 9 HIS HA H 1 4.744 0.000 . 1 . . . . . 9 HIS HA . 27778 1 45 . 1 1 9 9 HIS C C 13 174.349 0.012 . 1 . . . . . 9 HIS C . 27778 1 46 . 1 1 9 9 HIS CA C 13 55.409 0.001 . 1 . . . . . 9 HIS CA . 27778 1 47 . 1 1 9 9 HIS CB C 13 28.810 0.015 . 1 . . . . . 9 HIS CB . 27778 1 48 . 1 1 9 9 HIS N N 15 121.384 0.007 . 1 . . . . . 9 HIS N . 27778 1 49 . 1 1 10 10 GLU H H 1 8.479 0.001 . 1 . . . . . 10 GLU H . 27778 1 50 . 1 1 10 10 GLU HA H 1 4.336 0.000 . 1 . . . . . 10 GLU HA . 27778 1 51 . 1 1 10 10 GLU C C 13 175.853 0.001 . 1 . . . . . 10 GLU C . 27778 1 52 . 1 1 10 10 GLU CA C 13 56.365 0.003 . 1 . . . . . 10 GLU CA . 27778 1 53 . 1 1 10 10 GLU CB C 13 29.121 0.000 . 1 . . . . . 10 GLU CB . 27778 1 54 . 1 1 10 10 GLU N N 15 122.047 0.001 . 1 . . . . . 10 GLU N . 27778 1 55 . 1 1 11 11 ASN H H 1 8.649 0.000 . 1 . . . . . 11 ASN H . 27778 1 56 . 1 1 11 11 ASN HA H 1 4.709 0.000 . 1 . . . . . 11 ASN HA . 27778 1 57 . 1 1 11 11 ASN C C 13 174.998 0.001 . 1 . . . . . 11 ASN C . 27778 1 58 . 1 1 11 11 ASN CA C 13 53.435 0.000 . 1 . . . . . 11 ASN CA . 27778 1 59 . 1 1 11 11 ASN CB C 13 38.725 0.003 . 1 . . . . . 11 ASN CB . 27778 1 60 . 1 1 11 11 ASN N N 15 119.884 0.006 . 1 . . . . . 11 ASN N . 27778 1 61 . 1 1 12 12 ASP H H 1 8.381 0.001 . 1 . . . . . 12 ASP H . 27778 1 62 . 1 1 12 12 ASP HA H 1 4.646 0.000 . 1 . . . . . 12 ASP HA . 27778 1 63 . 1 1 12 12 ASP C C 13 175.638 0.002 . 1 . . . . . 12 ASP C . 27778 1 64 . 1 1 12 12 ASP CA C 13 53.773 0.011 . 1 . . . . . 12 ASP CA . 27778 1 65 . 1 1 12 12 ASP CB C 13 39.705 0.005 . 1 . . . . . 12 ASP CB . 27778 1 66 . 1 1 12 12 ASP N N 15 120.253 0.004 . 1 . . . . . 12 ASP N . 27778 1 67 . 1 1 13 13 GLU H H 1 8.327 0.001 . 1 . . . . . 13 GLU H . 27778 1 68 . 1 1 13 13 GLU HA H 1 4.358 0.000 . 1 . . . . . 13 GLU HA . 27778 1 69 . 1 1 13 13 GLU C C 13 175.919 0.003 . 1 . . . . . 13 GLU C . 27778 1 70 . 1 1 13 13 GLU CA C 13 56.011 0.045 . 1 . . . . . 13 GLU CA . 27778 1 71 . 1 1 13 13 GLU CB C 13 28.850 0.008 . 1 . . . . . 13 GLU CB . 27778 1 72 . 1 1 13 13 GLU N N 15 120.461 0.004 . 1 . . . . . 13 GLU N . 27778 1 73 . 1 1 14 14 ARG H H 1 8.284 0.000 . 1 . . . . . 14 ARG H . 27778 1 74 . 1 1 14 14 ARG HA H 1 4.441 0.000 . 1 . . . . . 14 ARG HA . 27778 1 75 . 1 1 14 14 ARG C C 13 174.163 0.000 . 1 . . . . . 14 ARG C . 27778 1 76 . 1 1 14 14 ARG CA C 13 54.256 0.000 . 1 . . . . . 14 ARG CA . 27778 1 77 . 1 1 14 14 ARG CB C 13 30.052 0.000 . 1 . . . . . 14 ARG CB . 27778 1 78 . 1 1 14 14 ARG N N 15 122.821 0.004 . 1 . . . . . 14 ARG N . 27778 1 79 . 1 1 15 15 PRO C C 13 176.588 0.000 . 1 . . . . . 15 PRO C . 27778 1 80 . 1 1 15 15 PRO CA C 13 63.206 0.000 . 1 . . . . . 15 PRO CA . 27778 1 81 . 1 1 15 15 PRO CB C 13 31.845 0.000 . 1 . . . . . 15 PRO CB . 27778 1 82 . 1 1 16 16 PHE H H 1 8.269 0.001 . 1 . . . . . 16 PHE H . 27778 1 83 . 1 1 16 16 PHE HA H 1 4.506 0.000 . 1 . . . . . 16 PHE HA . 27778 1 84 . 1 1 16 16 PHE C C 13 175.332 0.004 . 1 . . . . . 16 PHE C . 27778 1 85 . 1 1 16 16 PHE CA C 13 58.022 0.006 . 1 . . . . . 16 PHE CA . 27778 1 86 . 1 1 16 16 PHE CB C 13 39.480 0.015 . 1 . . . . . 16 PHE CB . 27778 1 87 . 1 1 16 16 PHE N N 15 120.017 0.006 . 1 . . . . . 16 PHE N . 27778 1 88 . 1 1 17 17 TYR H H 1 7.915 0.001 . 1 . . . . . 17 TYR H . 27778 1 89 . 1 1 17 17 TYR HA H 1 4.492 0.000 . 1 . . . . . 17 TYR HA . 27778 1 90 . 1 1 17 17 TYR C C 13 175.091 0.017 . 1 . . . . . 17 TYR C . 27778 1 91 . 1 1 17 17 TYR CA C 13 57.738 0.003 . 1 . . . . . 17 TYR CA . 27778 1 92 . 1 1 17 17 TYR CB C 13 38.952 0.013 . 1 . . . . . 17 TYR CB . 27778 1 93 . 1 1 17 17 TYR N N 15 121.649 0.007 . 1 . . . . . 17 TYR N . 27778 1 94 . 1 1 18 18 GLN H H 1 8.130 0.000 . 1 . . . . . 18 GLN H . 27778 1 95 . 1 1 18 18 GLN HA H 1 4.239 0.000 . 1 . . . . . 18 GLN HA . 27778 1 96 . 1 1 18 18 GLN C C 13 175.392 0.004 . 1 . . . . . 18 GLN C . 27778 1 97 . 1 1 18 18 GLN CA C 13 55.540 0.044 . 1 . . . . . 18 GLN CA . 27778 1 98 . 1 1 18 18 GLN CB C 13 29.788 0.005 . 1 . . . . . 18 GLN CB . 27778 1 99 . 1 1 18 18 GLN N N 15 122.590 0.000 . 1 . . . . . 18 GLN N . 27778 1 100 . 1 1 19 19 LYS H H 1 8.354 0.001 . 1 . . . . . 19 LYS H . 27778 1 101 . 1 1 19 19 LYS HA H 1 4.280 0.000 . 1 . . . . . 19 LYS HA . 27778 1 102 . 1 1 19 19 LYS C C 13 176.665 0.002 . 1 . . . . . 19 LYS C . 27778 1 103 . 1 1 19 19 LYS CA C 13 56.757 0.025 . 1 . . . . . 19 LYS CA . 27778 1 104 . 1 1 19 19 LYS CB C 13 33.009 0.061 . 1 . . . . . 19 LYS CB . 27778 1 105 . 1 1 19 19 LYS N N 15 123.202 0.004 . 1 . . . . . 19 LYS N . 27778 1 106 . 1 1 20 20 THR H H 1 8.111 0.000 . 1 . . . . . 20 THR H . 27778 1 107 . 1 1 20 20 THR HA H 1 4.319 0.000 . 1 . . . . . 20 THR HA . 27778 1 108 . 1 1 20 20 THR C C 13 173.821 0.000 . 1 . . . . . 20 THR C . 27778 1 109 . 1 1 20 20 THR CA C 13 61.585 0.008 . 1 . . . . . 20 THR CA . 27778 1 110 . 1 1 20 20 THR CB C 13 69.936 0.001 . 1 . . . . . 20 THR CB . 27778 1 111 . 1 1 20 20 THR N N 15 115.140 0.008 . 1 . . . . . 20 THR N . 27778 1 112 . 1 1 21 21 ALA H H 1 8.340 0.000 . 1 . . . . . 21 ALA H . 27778 1 113 . 1 1 21 21 ALA HA H 1 4.582 0.000 . 1 . . . . . 21 ALA HA . 27778 1 114 . 1 1 21 21 ALA C C 13 175.363 0.000 . 1 . . . . . 21 ALA C . 27778 1 115 . 1 1 21 21 ALA CA C 13 50.616 0.000 . 1 . . . . . 21 ALA CA . 27778 1 116 . 1 1 21 21 ALA CB C 13 18.281 0.000 . 1 . . . . . 21 ALA CB . 27778 1 117 . 1 1 21 21 ALA N N 15 127.892 0.009 . 1 . . . . . 21 ALA N . 27778 1 118 . 1 1 22 22 PRO C C 13 176.312 0.000 . 1 . . . . . 22 PRO C . 27778 1 119 . 1 1 22 22 PRO CA C 13 63.114 0.000 . 1 . . . . . 22 PRO CA . 27778 1 120 . 1 1 22 22 PRO CB C 13 31.934 0.000 . 1 . . . . . 22 PRO CB . 27778 1 121 . 1 1 23 23 TYR H H 1 8.237 0.001 . 1 . . . . . 23 TYR H . 27778 1 122 . 1 1 23 23 TYR HA H 1 4.517 0.000 . 1 . . . . . 23 TYR HA . 27778 1 123 . 1 1 23 23 TYR C C 13 175.034 0.013 . 1 . . . . . 23 TYR C . 27778 1 124 . 1 1 23 23 TYR CA C 13 57.905 0.029 . 1 . . . . . 23 TYR CA . 27778 1 125 . 1 1 23 23 TYR CB C 13 38.715 0.012 . 1 . . . . . 23 TYR CB . 27778 1 126 . 1 1 23 23 TYR N N 15 120.785 0.012 . 1 . . . . . 23 TYR N . 27778 1 127 . 1 1 24 24 VAL H H 1 7.904 0.001 . 1 . . . . . 24 VAL H . 27778 1 128 . 1 1 24 24 VAL HA H 1 4.271 0.000 . 1 . . . . . 24 VAL HA . 27778 1 129 . 1 1 24 24 VAL C C 13 173.324 0.000 . 1 . . . . . 24 VAL C . 27778 1 130 . 1 1 24 24 VAL CA C 13 59.243 0.000 . 1 . . . . . 24 VAL CA . 27778 1 131 . 1 1 24 24 VAL CB C 13 33.361 0.000 . 1 . . . . . 24 VAL CB . 27778 1 132 . 1 1 24 24 VAL N N 15 126.338 0.004 . 1 . . . . . 24 VAL N . 27778 1 133 . 1 1 25 25 PRO C C 13 176.440 0.000 . 1 . . . . . 25 PRO C . 27778 1 134 . 1 1 25 25 PRO CA C 13 63.075 0.000 . 1 . . . . . 25 PRO CA . 27778 1 135 . 1 1 25 25 PRO CB C 13 32.060 0.000 . 1 . . . . . 25 PRO CB . 27778 1 136 . 1 1 26 26 MET H H 1 8.231 0.000 . 1 . . . . . 26 MET H . 27778 1 137 . 1 1 26 26 MET HA H 1 4.546 0.000 . 1 . . . . . 26 MET HA . 27778 1 138 . 1 1 26 26 MET C C 13 175.505 0.004 . 1 . . . . . 26 MET C . 27778 1 139 . 1 1 26 26 MET CA C 13 55.663 0.009 . 1 . . . . . 26 MET CA . 27778 1 140 . 1 1 26 26 MET CB C 13 33.172 0.007 . 1 . . . . . 26 MET CB . 27778 1 141 . 1 1 26 26 MET N N 15 120.038 0.003 . 1 . . . . . 26 MET N . 27778 1 142 . 1 1 27 27 TYR H H 1 8.027 0.001 . 1 . . . . . 27 TYR H . 27778 1 143 . 1 1 27 27 TYR HA H 1 4.594 0.000 . 1 . . . . . 27 TYR HA . 27778 1 144 . 1 1 27 27 TYR C C 13 174.821 0.000 . 1 . . . . . 27 TYR C . 27778 1 145 . 1 1 27 27 TYR CA C 13 57.366 0.000 . 1 . . . . . 27 TYR CA . 27778 1 146 . 1 1 27 27 TYR CB C 13 39.050 0.000 . 1 . . . . . 27 TYR CB . 27778 1 147 . 1 1 27 27 TYR N N 15 120.087 0.014 . 1 . . . . . 27 TYR N . 27778 1 148 . 1 1 28 28 TYR C C 13 174.608 0.000 . 1 . . . . . 28 TYR C . 27778 1 149 . 1 1 28 28 TYR CA C 13 57.742 0.000 . 1 . . . . . 28 TYR CA . 27778 1 150 . 1 1 28 28 TYR CB C 13 39.256 0.000 . 1 . . . . . 28 TYR CB . 27778 1 151 . 1 1 29 29 VAL H H 1 7.993 0.000 . 1 . . . . . 29 VAL H . 27778 1 152 . 1 1 29 29 VAL HA H 1 4.278 0.000 . 1 . . . . . 29 VAL HA . 27778 1 153 . 1 1 29 29 VAL C C 13 173.921 0.000 . 1 . . . . . 29 VAL C . 27778 1 154 . 1 1 29 29 VAL CA C 13 59.445 0.000 . 1 . . . . . 29 VAL CA . 27778 1 155 . 1 1 29 29 VAL CB C 13 32.887 0.000 . 1 . . . . . 29 VAL CB . 27778 1 156 . 1 1 29 29 VAL N N 15 124.866 0.005 . 1 . . . . . 29 VAL N . 27778 1 157 . 1 1 30 30 PRO C C 13 176.602 0.000 . 1 . . . . . 30 PRO C . 27778 1 158 . 1 1 30 30 PRO CA C 13 63.316 0.000 . 1 . . . . . 30 PRO CA . 27778 1 159 . 1 1 30 30 PRO CB C 13 32.058 0.000 . 1 . . . . . 30 PRO CB . 27778 1 160 . 1 1 31 31 ASN H H 1 8.488 0.000 . 1 . . . . . 31 ASN H . 27778 1 161 . 1 1 31 31 ASN HA H 1 4.529 0.000 . 1 . . . . . 31 ASN HA . 27778 1 162 . 1 1 31 31 ASN C C 13 174.942 0.005 . 1 . . . . . 31 ASN C . 27778 1 163 . 1 1 31 31 ASN CA C 13 53.684 0.010 . 1 . . . . . 31 ASN CA . 27778 1 164 . 1 1 31 31 ASN CB C 13 38.589 0.023 . 1 . . . . . 31 ASN CB . 27778 1 165 . 1 1 31 31 ASN N N 15 117.914 0.011 . 1 . . . . . 31 ASN N . 27778 1 166 . 1 1 32 32 SER H H 1 8.077 0.001 . 1 . . . . . 32 SER H . 27778 1 167 . 1 1 32 32 SER HA H 1 4.251 0.000 . 1 . . . . . 32 SER HA . 27778 1 168 . 1 1 32 32 SER C C 13 173.636 0.008 . 1 . . . . . 32 SER C . 27778 1 169 . 1 1 32 32 SER CA C 13 58.166 0.082 . 1 . . . . . 32 SER CA . 27778 1 170 . 1 1 32 32 SER CB C 13 64.032 0.051 . 1 . . . . . 32 SER CB . 27778 1 171 . 1 1 32 32 SER N N 15 114.731 0.006 . 1 . . . . . 32 SER N . 27778 1 172 . 1 1 33 33 TYR H H 1 8.165 0.000 . 1 . . . . . 33 TYR H . 27778 1 173 . 1 1 33 33 TYR HA H 1 4.765 0.000 . 1 . . . . . 33 TYR HA . 27778 1 174 . 1 1 33 33 TYR C C 13 174.112 0.000 . 1 . . . . . 33 TYR C . 27778 1 175 . 1 1 33 33 TYR CA C 13 56.083 0.000 . 1 . . . . . 33 TYR CA . 27778 1 176 . 1 1 33 33 TYR CB C 13 38.426 0.000 . 1 . . . . . 33 TYR CB . 27778 1 177 . 1 1 33 33 TYR N N 15 122.825 0.002 . 1 . . . . . 33 TYR N . 27778 1 178 . 1 1 34 34 PRO C C 13 176.093 0.000 . 1 . . . . . 34 PRO C . 27778 1 179 . 1 1 34 34 PRO CA C 13 63.283 0.000 . 1 . . . . . 34 PRO CA . 27778 1 180 . 1 1 34 34 PRO CB C 13 31.532 0.000 . 1 . . . . . 34 PRO CB . 27778 1 181 . 1 1 35 35 TYR H H 1 7.868 0.000 . 1 . . . . . 35 TYR H . 27778 1 182 . 1 1 35 35 TYR HA H 1 4.500 0.000 . 1 . . . . . 35 TYR HA . 27778 1 183 . 1 1 35 35 TYR C C 13 175.484 0.001 . 1 . . . . . 35 TYR C . 27778 1 184 . 1 1 35 35 TYR CA C 13 57.860 0.041 . 1 . . . . . 35 TYR CA . 27778 1 185 . 1 1 35 35 TYR CB C 13 38.682 0.061 . 1 . . . . . 35 TYR CB . 27778 1 186 . 1 1 35 35 TYR N N 15 119.603 0.003 . 1 . . . . . 35 TYR N . 27778 1 187 . 1 1 36 36 TYR H H 1 8.074 0.004 . 1 . . . . . 36 TYR H . 27778 1 188 . 1 1 36 36 TYR HA H 1 4.520 0.000 . 1 . . . . . 36 TYR HA . 27778 1 189 . 1 1 36 36 TYR C C 13 176.042 0.005 . 1 . . . . . 36 TYR C . 27778 1 190 . 1 1 36 36 TYR CA C 13 57.980 0.031 . 1 . . . . . 36 TYR CA . 27778 1 191 . 1 1 36 36 TYR CB C 13 38.917 0.034 . 1 . . . . . 36 TYR CB . 27778 1 192 . 1 1 36 36 TYR N N 15 122.010 0.003 . 1 . . . . . 36 TYR N . 27778 1 193 . 1 1 37 37 GLY H H 1 7.781 0.001 . 1 . . . . . 37 GLY H . 27778 1 194 . 1 1 37 37 GLY HA2 H 1 3.934 0.000 . 1 . . . . . 37 GLY HA2 . 27778 1 195 . 1 1 37 37 GLY C C 13 174.076 0.007 . 1 . . . . . 37 GLY C . 27778 1 196 . 1 1 37 37 GLY CA C 13 45.372 0.025 . 1 . . . . . 37 GLY CA . 27778 1 197 . 1 1 37 37 GLY N N 15 109.759 0.012 . 1 . . . . . 37 GLY N . 27778 1 198 . 1 1 38 38 THR H H 1 8.059 0.000 . 1 . . . . . 38 THR H . 27778 1 199 . 1 1 38 38 THR HA H 1 4.386 0.000 . 1 . . . . . 38 THR HA . 27778 1 200 . 1 1 38 38 THR C C 13 174.500 0.019 . 1 . . . . . 38 THR C . 27778 1 201 . 1 1 38 38 THR CA C 13 61.887 0.010 . 1 . . . . . 38 THR CA . 27778 1 202 . 1 1 38 38 THR CB C 13 69.966 0.005 . 1 . . . . . 38 THR CB . 27778 1 203 . 1 1 38 38 THR N N 15 112.776 0.006 . 1 . . . . . 38 THR N . 27778 1 204 . 1 1 39 39 ASN H H 1 8.524 0.001 . 1 . . . . . 39 ASN H . 27778 1 205 . 1 1 39 39 ASN HA H 1 4.698 0.000 . 1 . . . . . 39 ASN HA . 27778 1 206 . 1 1 39 39 ASN C C 13 175.263 0.009 . 1 . . . . . 39 ASN C . 27778 1 207 . 1 1 39 39 ASN CA C 13 53.438 0.020 . 1 . . . . . 39 ASN CA . 27778 1 208 . 1 1 39 39 ASN CB C 13 38.598 0.024 . 1 . . . . . 39 ASN CB . 27778 1 209 . 1 1 39 39 ASN N N 15 120.592 0.001 . 1 . . . . . 39 ASN N . 27778 1 210 . 1 1 40 40 LEU H H 1 8.128 0.001 . 1 . . . . . 40 LEU H . 27778 1 211 . 1 1 40 40 LEU HA H 1 4.177 0.000 . 1 . . . . . 40 LEU HA . 27778 1 212 . 1 1 40 40 LEU C C 13 177.136 0.006 . 1 . . . . . 40 LEU C . 27778 1 213 . 1 1 40 40 LEU CA C 13 55.701 0.022 . 1 . . . . . 40 LEU CA . 27778 1 214 . 1 1 40 40 LEU CB C 13 42.234 0.014 . 1 . . . . . 40 LEU CB . 27778 1 215 . 1 1 40 40 LEU N N 15 121.975 0.016 . 1 . . . . . 40 LEU N . 27778 1 216 . 1 1 41 41 TYR H H 1 8.045 0.001 . 1 . . . . . 41 TYR H . 27778 1 217 . 1 1 41 41 TYR HA H 1 4.513 0.000 . 1 . . . . . 41 TYR HA . 27778 1 218 . 1 1 41 41 TYR C C 13 175.705 0.016 . 1 . . . . . 41 TYR C . 27778 1 219 . 1 1 41 41 TYR CA C 13 58.017 0.013 . 1 . . . . . 41 TYR CA . 27778 1 220 . 1 1 41 41 TYR CB C 13 38.420 0.008 . 1 . . . . . 41 TYR CB . 27778 1 221 . 1 1 41 41 TYR N N 15 119.244 0.023 . 1 . . . . . 41 TYR N . 27778 1 222 . 1 1 42 42 GLN H H 1 8.057 0.001 . 1 . . . . . 42 GLN H . 27778 1 223 . 1 1 42 42 GLN HA H 1 4.252 0.000 . 1 . . . . . 42 GLN HA . 27778 1 224 . 1 1 42 42 GLN C C 13 175.409 0.012 . 1 . . . . . 42 GLN C . 27778 1 225 . 1 1 42 42 GLN CA C 13 55.766 0.052 . 1 . . . . . 42 GLN CA . 27778 1 226 . 1 1 42 42 GLN CB C 13 29.563 0.000 . 1 . . . . . 42 GLN CB . 27778 1 227 . 1 1 42 42 GLN N N 15 121.173 0.002 . 1 . . . . . 42 GLN N . 27778 1 228 . 1 1 43 43 ARG H H 1 8.271 0.000 . 1 . . . . . 43 ARG H . 27778 1 229 . 1 1 43 43 ARG HA H 1 4.279 0.000 . 1 . . . . . 43 ARG HA . 27778 1 230 . 1 1 43 43 ARG C C 13 175.956 0.016 . 1 . . . . . 43 ARG C . 27778 1 231 . 1 1 43 43 ARG CA C 13 56.167 0.083 . 1 . . . . . 43 ARG CA . 27778 1 232 . 1 1 43 43 ARG CB C 13 30.633 0.042 . 1 . . . . . 43 ARG CB . 27778 1 233 . 1 1 43 43 ARG N N 15 122.097 0.002 . 1 . . . . . 43 ARG N . 27778 1 234 . 1 1 44 44 ARG H H 1 8.377 0.000 . 1 . . . . . 44 ARG H . 27778 1 235 . 1 1 44 44 ARG HA H 1 4.588 0.000 . 1 . . . . . 44 ARG HA . 27778 1 236 . 1 1 44 44 ARG C C 13 174.015 0.000 . 1 . . . . . 44 ARG C . 27778 1 237 . 1 1 44 44 ARG CA C 13 53.940 0.000 . 1 . . . . . 44 ARG CA . 27778 1 238 . 1 1 44 44 ARG CB C 13 30.077 0.000 . 1 . . . . . 44 ARG CB . 27778 1 239 . 1 1 44 44 ARG N N 15 123.564 0.005 . 1 . . . . . 44 ARG N . 27778 1 240 . 1 1 45 45 PRO C C 13 176.418 0.000 . 1 . . . . . 45 PRO C . 27778 1 241 . 1 1 45 45 PRO CA C 13 63.053 0.000 . 1 . . . . . 45 PRO CA . 27778 1 242 . 1 1 45 45 PRO CB C 13 32.060 0.000 . 1 . . . . . 45 PRO CB . 27778 1 243 . 1 1 46 46 ALA H H 1 8.438 0.001 . 1 . . . . . 46 ALA H . 27778 1 244 . 1 1 46 46 ALA HA H 1 4.301 0.000 . 1 . . . . . 46 ALA HA . 27778 1 245 . 1 1 46 46 ALA C C 13 177.656 0.004 . 1 . . . . . 46 ALA C . 27778 1 246 . 1 1 46 46 ALA CA C 13 52.557 0.062 . 1 . . . . . 46 ALA CA . 27778 1 247 . 1 1 46 46 ALA CB C 13 19.164 0.012 . 1 . . . . . 46 ALA CB . 27778 1 248 . 1 1 46 46 ALA N N 15 124.575 0.006 . 1 . . . . . 46 ALA N . 27778 1 249 . 1 1 47 47 ILE H H 1 8.064 0.001 . 1 . . . . . 47 ILE H . 27778 1 250 . 1 1 47 47 ILE HA H 1 4.157 0.000 . 1 . . . . . 47 ILE HA . 27778 1 251 . 1 1 47 47 ILE C C 13 175.730 0.006 . 1 . . . . . 47 ILE C . 27778 1 252 . 1 1 47 47 ILE CA C 13 60.879 0.005 . 1 . . . . . 47 ILE CA . 27778 1 253 . 1 1 47 47 ILE CB C 13 38.945 0.005 . 1 . . . . . 47 ILE CB . 27778 1 254 . 1 1 47 47 ILE N N 15 119.806 0.004 . 1 . . . . . 47 ILE N . 27778 1 255 . 1 1 48 48 ALA H H 1 8.383 0.001 . 1 . . . . . 48 ALA H . 27778 1 256 . 1 1 48 48 ALA HA H 1 4.359 0.000 . 1 . . . . . 48 ALA HA . 27778 1 257 . 1 1 48 48 ALA C C 13 177.411 0.000 . 1 . . . . . 48 ALA C . 27778 1 258 . 1 1 48 48 ALA CA C 13 52.338 0.026 . 1 . . . . . 48 ALA CA . 27778 1 259 . 1 1 48 48 ALA CB C 13 19.187 0.008 . 1 . . . . . 48 ALA CB . 27778 1 260 . 1 1 48 48 ALA N N 15 128.400 0.015 . 1 . . . . . 48 ALA N . 27778 1 261 . 1 1 49 49 ILE H H 1 8.155 0.000 . 1 . . . . . 49 ILE H . 27778 1 262 . 1 1 49 49 ILE HA H 1 4.132 0.000 . 1 . . . . . 49 ILE HA . 27778 1 263 . 1 1 49 49 ILE C C 13 175.866 0.002 . 1 . . . . . 49 ILE C . 27778 1 264 . 1 1 49 49 ILE CA C 13 61.081 0.004 . 1 . . . . . 49 ILE CA . 27778 1 265 . 1 1 49 49 ILE CB C 13 38.906 0.007 . 1 . . . . . 49 ILE CB . 27778 1 266 . 1 1 49 49 ILE N N 15 120.302 0.005 . 1 . . . . . 49 ILE N . 27778 1 267 . 1 1 50 50 ASN H H 1 8.528 0.001 . 1 . . . . . 50 ASN H . 27778 1 268 . 1 1 50 50 ASN HA H 1 4.705 0.000 . 1 . . . . . 50 ASN HA . 27778 1 269 . 1 1 50 50 ASN C C 13 174.323 0.004 . 1 . . . . . 50 ASN C . 27778 1 270 . 1 1 50 50 ASN CA C 13 53.163 0.075 . 1 . . . . . 50 ASN CA . 27778 1 271 . 1 1 50 50 ASN CB C 13 38.976 0.011 . 1 . . . . . 50 ASN CB . 27778 1 272 . 1 1 50 50 ASN N N 15 122.633 0.024 . 1 . . . . . 50 ASN N . 27778 1 273 . 1 1 51 51 ASN H H 1 8.380 0.001 . 1 . . . . . 51 ASN H . 27778 1 274 . 1 1 51 51 ASN HA H 1 4.943 0.000 . 1 . . . . . 51 ASN HA . 27778 1 275 . 1 1 51 51 ASN C C 13 173.315 0.000 . 1 . . . . . 51 ASN C . 27778 1 276 . 1 1 51 51 ASN CA C 13 51.188 0.000 . 1 . . . . . 51 ASN CA . 27778 1 277 . 1 1 51 51 ASN CB C 13 39.622 0.000 . 1 . . . . . 51 ASN CB . 27778 1 278 . 1 1 51 51 ASN N N 15 120.492 0.010 . 1 . . . . . 51 ASN N . 27778 1 279 . 1 1 52 52 PRO C C 13 176.449 0.000 . 1 . . . . . 52 PRO C . 27778 1 280 . 1 1 52 52 PRO CA C 13 63.262 0.000 . 1 . . . . . 52 PRO CA . 27778 1 281 . 1 1 52 52 PRO CB C 13 31.991 0.000 . 1 . . . . . 52 PRO CB . 27778 1 282 . 1 1 53 53 TYR H H 1 8.242 0.001 . 1 . . . . . 53 TYR H . 27778 1 283 . 1 1 53 53 TYR HA H 1 4.538 0.000 . 1 . . . . . 53 TYR HA . 27778 1 284 . 1 1 53 53 TYR C C 13 175.265 0.005 . 1 . . . . . 53 TYR C . 27778 1 285 . 1 1 53 53 TYR CA C 13 58.008 0.006 . 1 . . . . . 53 TYR CA . 27778 1 286 . 1 1 53 53 TYR CB C 13 38.435 0.006 . 1 . . . . . 53 TYR CB . 27778 1 287 . 1 1 53 53 TYR N N 15 120.361 0.016 . 1 . . . . . 53 TYR N . 27778 1 288 . 1 1 54 54 VAL H H 1 7.750 0.001 . 1 . . . . . 54 VAL H . 27778 1 289 . 1 1 54 54 VAL HA H 1 4.313 0.000 . 1 . . . . . 54 VAL HA . 27778 1 290 . 1 1 54 54 VAL C C 13 173.555 0.000 . 1 . . . . . 54 VAL C . 27778 1 291 . 1 1 54 54 VAL CA C 13 59.389 0.000 . 1 . . . . . 54 VAL CA . 27778 1 292 . 1 1 54 54 VAL CB C 13 32.966 0.000 . 1 . . . . . 54 VAL CB . 27778 1 293 . 1 1 54 54 VAL N N 15 125.025 0.008 . 1 . . . . . 54 VAL N . 27778 1 294 . 1 1 55 55 PRO C C 13 176.775 0.000 . 1 . . . . . 55 PRO C . 27778 1 295 . 1 1 55 55 PRO CA C 13 63.029 0.000 . 1 . . . . . 55 PRO CA . 27778 1 296 . 1 1 55 55 PRO CB C 13 32.105 0.000 . 1 . . . . . 55 PRO CB . 27778 1 297 . 1 1 56 56 ARG H H 1 8.435 0.001 . 1 . . . . . 56 ARG H . 27778 1 298 . 1 1 56 56 ARG HA H 1 4.313 0.000 . 1 . . . . . 56 ARG HA . 27778 1 299 . 1 1 56 56 ARG C C 13 176.380 0.006 . 1 . . . . . 56 ARG C . 27778 1 300 . 1 1 56 56 ARG CA C 13 56.226 0.000 . 1 . . . . . 56 ARG CA . 27778 1 301 . 1 1 56 56 ARG CB C 13 30.823 0.005 . 1 . . . . . 56 ARG CB . 27778 1 302 . 1 1 56 56 ARG N N 15 121.416 0.016 . 1 . . . . . 56 ARG N . 27778 1 303 . 1 1 57 57 THR H H 1 8.069 0.002 . 1 . . . . . 57 THR H . 27778 1 304 . 1 1 57 57 THR HA H 1 4.254 0.000 . 1 . . . . . 57 THR HA . 27778 1 305 . 1 1 57 57 THR C C 13 173.836 0.013 . 1 . . . . . 57 THR C . 27778 1 306 . 1 1 57 57 THR CA C 13 61.802 0.010 . 1 . . . . . 57 THR CA . 27778 1 307 . 1 1 57 57 THR CB C 13 69.907 0.026 . 1 . . . . . 57 THR CB . 27778 1 308 . 1 1 57 57 THR N N 15 114.963 0.016 . 1 . . . . . 57 THR N . 27778 1 309 . 1 1 58 58 TYR H H 1 8.235 0.000 . 1 . . . . . 58 TYR H . 27778 1 310 . 1 1 58 58 TYR HA H 1 4.522 0.000 . 1 . . . . . 58 TYR HA . 27778 1 311 . 1 1 58 58 TYR C C 13 174.966 0.000 . 1 . . . . . 58 TYR C . 27778 1 312 . 1 1 58 58 TYR CA C 13 58.007 0.004 . 1 . . . . . 58 TYR CA . 27778 1 313 . 1 1 58 58 TYR CB C 13 39.179 0.000 . 1 . . . . . 58 TYR CB . 27778 1 314 . 1 1 58 58 TYR N N 15 122.906 0.004 . 1 . . . . . 58 TYR N . 27778 1 315 . 1 1 59 59 TYR H H 1 8.052 0.001 . 1 . . . . . 59 TYR H . 27778 1 316 . 1 1 59 59 TYR HA H 1 4.476 0.000 . 1 . . . . . 59 TYR HA . 27778 1 317 . 1 1 59 59 TYR C C 13 174.789 0.001 . 1 . . . . . 59 TYR C . 27778 1 318 . 1 1 59 59 TYR CA C 13 57.527 0.031 . 1 . . . . . 59 TYR CA . 27778 1 319 . 1 1 59 59 TYR CB C 13 39.142 0.053 . 1 . . . . . 59 TYR CB . 27778 1 320 . 1 1 59 59 TYR N N 15 122.348 0.011 . 1 . . . . . 59 TYR N . 27778 1 321 . 1 1 60 60 ALA H H 1 8.115 0.001 . 1 . . . . . 60 ALA H . 27778 1 322 . 1 1 60 60 ALA HA H 1 4.230 0.000 . 1 . . . . . 60 ALA HA . 27778 1 323 . 1 1 60 60 ALA C C 13 176.630 0.001 . 1 . . . . . 60 ALA C . 27778 1 324 . 1 1 60 60 ALA CA C 13 52.071 0.008 . 1 . . . . . 60 ALA CA . 27778 1 325 . 1 1 60 60 ALA CB C 13 19.342 0.003 . 1 . . . . . 60 ALA CB . 27778 1 326 . 1 1 60 60 ALA N N 15 125.828 0.010 . 1 . . . . . 60 ALA N . 27778 1 327 . 1 1 61 61 ASN H H 1 8.334 0.000 . 1 . . . . . 61 ASN H . 27778 1 328 . 1 1 61 61 ASN HA H 1 4.878 0.000 . 1 . . . . . 61 ASN HA . 27778 1 329 . 1 1 61 61 ASN C C 13 173.641 0.000 . 1 . . . . . 61 ASN C . 27778 1 330 . 1 1 61 61 ASN CA C 13 51.176 0.000 . 1 . . . . . 61 ASN CA . 27778 1 331 . 1 1 61 61 ASN CB C 13 38.824 0.000 . 1 . . . . . 61 ASN CB . 27778 1 332 . 1 1 61 61 ASN N N 15 119.320 0.002 . 1 . . . . . 61 ASN N . 27778 1 333 . 1 1 62 62 PRO C C 13 176.552 0.000 . 1 . . . . . 62 PRO C . 27778 1 334 . 1 1 62 62 PRO CA C 13 63.346 0.000 . 1 . . . . . 62 PRO CA . 27778 1 335 . 1 1 62 62 PRO CB C 13 32.085 0.000 . 1 . . . . . 62 PRO CB . 27778 1 336 . 1 1 63 63 ALA H H 1 8.253 0.000 . 1 . . . . . 63 ALA H . 27778 1 337 . 1 1 63 63 ALA HA H 1 4.282 0.000 . 1 . . . . . 63 ALA HA . 27778 1 338 . 1 1 63 63 ALA C C 13 177.802 0.001 . 1 . . . . . 63 ALA C . 27778 1 339 . 1 1 63 63 ALA CA C 13 52.604 0.010 . 1 . . . . . 63 ALA CA . 27778 1 340 . 1 1 63 63 ALA CB C 13 19.102 0.017 . 1 . . . . . 63 ALA CB . 27778 1 341 . 1 1 63 63 ALA N N 15 123.064 0.009 . 1 . . . . . 63 ALA N . 27778 1 342 . 1 1 64 64 VAL H H 1 7.984 0.001 . 1 . . . . . 64 VAL H . 27778 1 343 . 1 1 64 64 VAL HA H 1 4.079 0.000 . 1 . . . . . 64 VAL HA . 27778 1 344 . 1 1 64 64 VAL C C 13 175.992 0.002 . 1 . . . . . 64 VAL C . 27778 1 345 . 1 1 64 64 VAL CA C 13 62.290 0.009 . 1 . . . . . 64 VAL CA . 27778 1 346 . 1 1 64 64 VAL CB C 13 32.656 0.084 . 1 . . . . . 64 VAL CB . 27778 1 347 . 1 1 64 64 VAL N N 15 119.475 0.007 . 1 . . . . . 64 VAL N . 27778 1 348 . 1 1 65 65 VAL H H 1 8.257 0.001 . 1 . . . . . 65 VAL H . 27778 1 349 . 1 1 65 65 VAL HA H 1 4.089 0.000 . 1 . . . . . 65 VAL HA . 27778 1 350 . 1 1 65 65 VAL C C 13 175.794 0.007 . 1 . . . . . 65 VAL C . 27778 1 351 . 1 1 65 65 VAL CA C 13 62.307 0.006 . 1 . . . . . 65 VAL CA . 27778 1 352 . 1 1 65 65 VAL CB C 13 32.611 0.072 . 1 . . . . . 65 VAL CB . 27778 1 353 . 1 1 65 65 VAL N N 15 125.196 0.009 . 1 . . . . . 65 VAL N . 27778 1 354 . 1 1 66 66 ARG H H 1 8.491 0.001 . 1 . . . . . 66 ARG H . 27778 1 355 . 1 1 66 66 ARG HA H 1 4.632 0.000 . 1 . . . . . 66 ARG HA . 27778 1 356 . 1 1 66 66 ARG C C 13 174.037 0.000 . 1 . . . . . 66 ARG C . 27778 1 357 . 1 1 66 66 ARG CA C 13 53.762 0.000 . 1 . . . . . 66 ARG CA . 27778 1 358 . 1 1 66 66 ARG CB C 13 30.097 0.000 . 1 . . . . . 66 ARG CB . 27778 1 359 . 1 1 66 66 ARG N N 15 126.850 0.002 . 1 . . . . . 66 ARG N . 27778 1 360 . 1 1 67 67 PRO C C 13 176.765 0.000 . 1 . . . . . 67 PRO C . 27778 1 361 . 1 1 67 67 PRO CA C 13 63.074 0.000 . 1 . . . . . 67 PRO CA . 27778 1 362 . 1 1 67 67 PRO CB C 13 32.105 0.000 . 1 . . . . . 67 PRO CB . 27778 1 363 . 1 1 68 68 HIS H H 1 8.665 0.000 . 1 . . . . . 68 HIS H . 27778 1 364 . 1 1 68 68 HIS HA H 1 4.650 0.000 . 1 . . . . . 68 HIS HA . 27778 1 365 . 1 1 68 68 HIS C C 13 174.118 0.001 . 1 . . . . . 68 HIS C . 27778 1 366 . 1 1 68 68 HIS CA C 13 55.205 0.003 . 1 . . . . . 68 HIS CA . 27778 1 367 . 1 1 68 68 HIS CB C 13 28.891 0.054 . 1 . . . . . 68 HIS CB . 27778 1 368 . 1 1 68 68 HIS N N 15 118.728 0.003 . 1 . . . . . 68 HIS N . 27778 1 369 . 1 1 69 69 ALA H H 1 8.416 0.001 . 1 . . . . . 69 ALA H . 27778 1 370 . 1 1 69 69 ALA HA H 1 4.318 0.000 . 1 . . . . . 69 ALA HA . 27778 1 371 . 1 1 69 69 ALA C C 13 177.502 0.002 . 1 . . . . . 69 ALA C . 27778 1 372 . 1 1 69 69 ALA CA C 13 52.442 0.009 . 1 . . . . . 69 ALA CA . 27778 1 373 . 1 1 69 69 ALA CB C 13 19.327 0.018 . 1 . . . . . 69 ALA CB . 27778 1 374 . 1 1 69 69 ALA N N 15 125.424 0.002 . 1 . . . . . 69 ALA N . 27778 1 375 . 1 1 70 70 GLN H H 1 8.558 0.001 . 1 . . . . . 70 GLN H . 27778 1 376 . 1 1 70 70 GLN HA H 1 4.359 0.000 . 1 . . . . . 70 GLN HA . 27778 1 377 . 1 1 70 70 GLN C C 13 175.780 0.001 . 1 . . . . . 70 GLN C . 27778 1 378 . 1 1 70 70 GLN CA C 13 55.594 0.021 . 1 . . . . . 70 GLN CA . 27778 1 379 . 1 1 70 70 GLN CB C 13 29.456 0.024 . 1 . . . . . 70 GLN CB . 27778 1 380 . 1 1 70 70 GLN N N 15 120.709 0.013 . 1 . . . . . 70 GLN N . 27778 1 381 . 1 1 71 71 ILE H H 1 8.398 0.001 . 1 . . . . . 71 ILE H . 27778 1 382 . 1 1 71 71 ILE HA H 1 4.470 0.000 . 1 . . . . . 71 ILE HA . 27778 1 383 . 1 1 71 71 ILE C C 13 174.657 0.000 . 1 . . . . . 71 ILE C . 27778 1 384 . 1 1 71 71 ILE CA C 13 58.765 0.000 . 1 . . . . . 71 ILE CA . 27778 1 385 . 1 1 71 71 ILE CB C 13 38.504 0.000 . 1 . . . . . 71 ILE CB . 27778 1 386 . 1 1 71 71 ILE N N 15 124.820 0.001 . 1 . . . . . 71 ILE N . 27778 1 387 . 1 1 72 72 PRO C C 13 176.781 0.000 . 1 . . . . . 72 PRO C . 27778 1 388 . 1 1 72 72 PRO CA C 13 63.218 0.000 . 1 . . . . . 72 PRO CA . 27778 1 389 . 1 1 72 72 PRO CB C 13 32.106 0.000 . 1 . . . . . 72 PRO CB . 27778 1 390 . 1 1 73 73 GLN H H 1 8.550 0.000 . 1 . . . . . 73 GLN H . 27778 1 391 . 1 1 73 73 GLN HA H 1 4.295 0.000 . 1 . . . . . 73 GLN HA . 27778 1 392 . 1 1 73 73 GLN C C 13 176.121 0.004 . 1 . . . . . 73 GLN C . 27778 1 393 . 1 1 73 73 GLN CA C 13 55.912 0.072 . 1 . . . . . 73 GLN CA . 27778 1 394 . 1 1 73 73 GLN CB C 13 29.566 0.000 . 1 . . . . . 73 GLN CB . 27778 1 395 . 1 1 73 73 GLN N N 15 121.271 0.006 . 1 . . . . . 73 GLN N . 27778 1 396 . 1 1 74 74 ARG H H 1 8.456 0.000 . 1 . . . . . 74 ARG H . 27778 1 397 . 1 1 74 74 ARG HA H 1 4.276 0.000 . 1 . . . . . 74 ARG HA . 27778 1 398 . 1 1 74 74 ARG C C 13 175.860 0.007 . 1 . . . . . 74 ARG C . 27778 1 399 . 1 1 74 74 ARG CA C 13 56.198 0.029 . 1 . . . . . 74 ARG CA . 27778 1 400 . 1 1 74 74 ARG CB C 13 30.767 0.017 . 1 . . . . . 74 ARG CB . 27778 1 401 . 1 1 74 74 ARG N N 15 122.756 0.001 . 1 . . . . . 74 ARG N . 27778 1 402 . 1 1 75 75 GLN H H 1 8.471 0.001 . 1 . . . . . 75 GLN H . 27778 1 403 . 1 1 75 75 GLN HA H 1 4.316 0.000 . 1 . . . . . 75 GLN HA . 27778 1 404 . 1 1 75 75 GLN C C 13 175.279 0.001 . 1 . . . . . 75 GLN C . 27778 1 405 . 1 1 75 75 GLN CA C 13 55.674 0.042 . 1 . . . . . 75 GLN CA . 27778 1 406 . 1 1 75 75 GLN CB C 13 29.758 0.016 . 1 . . . . . 75 GLN CB . 27778 1 407 . 1 1 75 75 GLN N N 15 121.762 0.014 . 1 . . . . . 75 GLN N . 27778 1 408 . 1 1 76 76 TYR H H 1 8.398 0.000 . 1 . . . . . 76 TYR H . 27778 1 409 . 1 1 76 76 TYR HA H 1 4.599 0.000 . 1 . . . . . 76 TYR HA . 27778 1 410 . 1 1 76 76 TYR C C 13 175.110 0.009 . 1 . . . . . 76 TYR C . 27778 1 411 . 1 1 76 76 TYR CA C 13 57.613 0.006 . 1 . . . . . 76 TYR CA . 27778 1 412 . 1 1 76 76 TYR CB C 13 38.928 0.015 . 1 . . . . . 76 TYR CB . 27778 1 413 . 1 1 76 76 TYR N N 15 122.396 0.001 . 1 . . . . . 76 TYR N . 27778 1 414 . 1 1 77 77 LEU H H 1 8.252 0.000 . 1 . . . . . 77 LEU H . 27778 1 415 . 1 1 77 77 LEU HA H 1 4.621 0.000 . 1 . . . . . 77 LEU HA . 27778 1 416 . 1 1 77 77 LEU C C 13 174.926 0.000 . 1 . . . . . 77 LEU C . 27778 1 417 . 1 1 77 77 LEU CA C 13 52.613 0.000 . 1 . . . . . 77 LEU CA . 27778 1 418 . 1 1 77 77 LEU CB C 13 41.994 0.000 . 1 . . . . . 77 LEU CB . 27778 1 419 . 1 1 77 77 LEU N N 15 126.116 0.009 . 1 . . . . . 77 LEU N . 27778 1 420 . 1 1 78 78 PRO C C 13 176.759 0.001 . 1 . . . . . 78 PRO C . 27778 1 421 . 1 1 78 78 PRO CA C 13 63.277 0.000 . 1 . . . . . 78 PRO CA . 27778 1 422 . 1 1 78 78 PRO CB C 13 31.881 0.000 . 1 . . . . . 78 PRO CB . 27778 1 423 . 1 1 79 79 ASN H H 1 8.561 0.001 . 1 . . . . . 79 ASN H . 27778 1 424 . 1 1 79 79 ASN HA H 1 4.667 0.000 . 1 . . . . . 79 ASN HA . 27778 1 425 . 1 1 79 79 ASN C C 13 175.223 0.015 . 1 . . . . . 79 ASN C . 27778 1 426 . 1 1 79 79 ASN CA C 13 53.267 0.007 . 1 . . . . . 79 ASN CA . 27778 1 427 . 1 1 79 79 ASN CB C 13 38.570 0.004 . 1 . . . . . 79 ASN CB . 27778 1 428 . 1 1 79 79 ASN N N 15 118.216 0.017 . 1 . . . . . 79 ASN N . 27778 1 429 . 1 1 80 80 SER H H 1 8.188 0.000 . 1 . . . . . 80 SER H . 27778 1 430 . 1 1 80 80 SER HA H 1 4.399 0.000 . 1 . . . . . 80 SER HA . 27778 1 431 . 1 1 80 80 SER C C 13 173.884 0.004 . 1 . . . . . 80 SER C . 27778 1 432 . 1 1 80 80 SER CA C 13 58.423 0.000 . 1 . . . . . 80 SER CA . 27778 1 433 . 1 1 80 80 SER CB C 13 63.857 0.006 . 1 . . . . . 80 SER CB . 27778 1 434 . 1 1 80 80 SER N N 15 115.949 0.007 . 1 . . . . . 80 SER N . 27778 1 435 . 1 1 81 81 HIS H H 1 8.479 0.001 . 1 . . . . . 81 HIS H . 27778 1 436 . 1 1 81 81 HIS HA H 1 4.982 0.000 . 1 . . . . . 81 HIS HA . 27778 1 437 . 1 1 81 81 HIS C C 13 171.827 0.000 . 1 . . . . . 81 HIS C . 27778 1 438 . 1 1 81 81 HIS CA C 13 53.385 0.000 . 1 . . . . . 81 HIS CA . 27778 1 439 . 1 1 81 81 HIS CB C 13 28.524 0.000 . 1 . . . . . 81 HIS CB . 27778 1 440 . 1 1 81 81 HIS N N 15 120.313 0.007 . 1 . . . . . 81 HIS N . 27778 1 441 . 1 1 83 83 PRO C C 13 176.949 0.000 . 1 . . . . . 83 PRO C . 27778 1 442 . 1 1 83 83 PRO CA C 13 63.083 0.000 . 1 . . . . . 83 PRO CA . 27778 1 443 . 1 1 83 83 PRO CB C 13 31.970 0.000 . 1 . . . . . 83 PRO CB . 27778 1 444 . 1 1 84 84 THR H H 1 8.389 0.000 . 1 . . . . . 84 THR H . 27778 1 445 . 1 1 84 84 THR HA H 1 4.295 0.000 . 1 . . . . . 84 THR HA . 27778 1 446 . 1 1 84 84 THR C C 13 174.419 0.002 . 1 . . . . . 84 THR C . 27778 1 447 . 1 1 84 84 THR CA C 13 62.222 0.016 . 1 . . . . . 84 THR CA . 27778 1 448 . 1 1 84 84 THR CB C 13 69.884 0.035 . 1 . . . . . 84 THR CB . 27778 1 449 . 1 1 84 84 THR N N 15 116.157 0.006 . 1 . . . . . 84 THR N . 27778 1 450 . 1 1 85 85 VAL H H 1 8.316 0.000 . 1 . . . . . 85 VAL H . 27778 1 451 . 1 1 85 85 VAL HA H 1 4.155 0.000 . 1 . . . . . 85 VAL HA . 27778 1 452 . 1 1 85 85 VAL C C 13 175.781 0.000 . 1 . . . . . 85 VAL C . 27778 1 453 . 1 1 85 85 VAL CA C 13 62.122 0.064 . 1 . . . . . 85 VAL CA . 27778 1 454 . 1 1 85 85 VAL CB C 13 32.866 0.001 . 1 . . . . . 85 VAL CB . 27778 1 455 . 1 1 85 85 VAL N N 15 124.472 0.018 . 1 . . . . . 85 VAL N . 27778 1 456 . 1 1 86 86 VAL H H 1 8.413 0.001 . 1 . . . . . 86 VAL H . 27778 1 457 . 1 1 86 86 VAL HA H 1 4.083 0.000 . 1 . . . . . 86 VAL HA . 27778 1 458 . 1 1 86 86 VAL C C 13 175.883 0.006 . 1 . . . . . 86 VAL C . 27778 1 459 . 1 1 86 86 VAL CA C 13 62.291 0.001 . 1 . . . . . 86 VAL CA . 27778 1 460 . 1 1 86 86 VAL CB C 13 32.637 0.016 . 1 . . . . . 86 VAL CB . 27778 1 461 . 1 1 86 86 VAL N N 15 126.238 0.002 . 1 . . . . . 86 VAL N . 27778 1 462 . 1 1 87 87 ARG H H 1 8.558 0.001 . 1 . . . . . 87 ARG H . 27778 1 463 . 1 1 87 87 ARG HA H 1 4.366 0.000 . 1 . . . . . 87 ARG HA . 27778 1 464 . 1 1 87 87 ARG C C 13 175.814 0.011 . 1 . . . . . 87 ARG C . 27778 1 465 . 1 1 87 87 ARG CA C 13 55.744 0.011 . 1 . . . . . 87 ARG CA . 27778 1 466 . 1 1 87 87 ARG CB C 13 30.830 0.006 . 1 . . . . . 87 ARG CB . 27778 1 467 . 1 1 87 87 ARG N N 15 126.562 0.001 . 1 . . . . . 87 ARG N . 27778 1 468 . 1 1 88 88 ARG H H 1 8.530 0.000 . 1 . . . . . 88 ARG H . 27778 1 469 . 1 1 88 88 ARG HA H 1 4.629 0.000 . 1 . . . . . 88 ARG HA . 27778 1 470 . 1 1 88 88 ARG C C 13 174.243 0.000 . 1 . . . . . 88 ARG C . 27778 1 471 . 1 1 88 88 ARG CA C 13 53.911 0.000 . 1 . . . . . 88 ARG CA . 27778 1 472 . 1 1 88 88 ARG CB C 13 30.071 0.000 . 1 . . . . . 88 ARG CB . 27778 1 473 . 1 1 88 88 ARG N N 15 124.399 0.007 . 1 . . . . . 88 ARG N . 27778 1 474 . 1 1 89 89 PRO C C 13 176.380 0.000 . 1 . . . . . 89 PRO C . 27778 1 475 . 1 1 89 89 PRO CA C 13 63.096 0.000 . 1 . . . . . 89 PRO CA . 27778 1 476 . 1 1 89 89 PRO CB C 13 32.159 0.000 . 1 . . . . . 89 PRO CB . 27778 1 477 . 1 1 90 90 ASN H H 1 8.595 0.000 . 1 . . . . . 90 ASN H . 27778 1 478 . 1 1 90 90 ASN HA H 1 4.657 0.000 . 1 . . . . . 90 ASN HA . 27778 1 479 . 1 1 90 90 ASN C C 13 175.085 0.003 . 1 . . . . . 90 ASN C . 27778 1 480 . 1 1 90 90 ASN CA C 13 52.936 0.006 . 1 . . . . . 90 ASN CA . 27778 1 481 . 1 1 90 90 ASN CB C 13 38.484 0.006 . 1 . . . . . 90 ASN CB . 27778 1 482 . 1 1 90 90 ASN N N 15 119.140 0.010 . 1 . . . . . 90 ASN N . 27778 1 483 . 1 1 91 91 LEU H H 1 8.294 0.000 . 1 . . . . . 91 LEU H . 27778 1 484 . 1 1 91 91 LEU HA H 1 4.269 0.000 . 1 . . . . . 91 LEU HA . 27778 1 485 . 1 1 91 91 LEU C C 13 176.884 0.003 . 1 . . . . . 91 LEU C . 27778 1 486 . 1 1 91 91 LEU CA C 13 55.193 0.007 . 1 . . . . . 91 LEU CA . 27778 1 487 . 1 1 91 91 LEU CB C 13 42.393 0.021 . 1 . . . . . 91 LEU CB . 27778 1 488 . 1 1 91 91 LEU N N 15 122.991 0.001 . 1 . . . . . 91 LEU N . 27778 1 489 . 1 1 92 92 HIS H H 1 8.506 0.001 . 1 . . . . . 92 HIS H . 27778 1 490 . 1 1 92 92 HIS HA H 1 4.991 0.000 . 1 . . . . . 92 HIS HA . 27778 1 491 . 1 1 92 92 HIS C C 13 172.102 0.000 . 1 . . . . . 92 HIS C . 27778 1 492 . 1 1 92 92 HIS CA C 13 53.125 0.000 . 1 . . . . . 92 HIS CA . 27778 1 493 . 1 1 92 92 HIS CB C 13 28.743 0.000 . 1 . . . . . 92 HIS CB . 27778 1 494 . 1 1 92 92 HIS N N 15 118.777 0.001 . 1 . . . . . 92 HIS N . 27778 1 495 . 1 1 93 93 PRO C C 13 176.870 0.000 . 1 . . . . . 93 PRO C . 27778 1 496 . 1 1 93 93 PRO CA C 13 63.312 0.000 . 1 . . . . . 93 PRO CA . 27778 1 497 . 1 1 93 93 PRO CB C 13 32.153 0.000 . 1 . . . . . 93 PRO CB . 27778 1 498 . 1 1 94 94 SER H H 1 8.510 0.000 . 1 . . . . . 94 SER H . 27778 1 499 . 1 1 94 94 SER HA H 1 4.439 0.000 . 1 . . . . . 94 SER HA . 27778 1 500 . 1 1 94 94 SER C C 13 174.025 0.009 . 1 . . . . . 94 SER C . 27778 1 501 . 1 1 94 94 SER CA C 13 58.341 0.061 . 1 . . . . . 94 SER CA . 27778 1 502 . 1 1 94 94 SER CB C 13 63.851 0.003 . 1 . . . . . 94 SER CB . 27778 1 503 . 1 1 94 94 SER N N 15 116.452 0.001 . 1 . . . . . 94 SER N . 27778 1 504 . 1 1 95 95 PHE H H 1 8.281 0.000 . 1 . . . . . 95 PHE H . 27778 1 505 . 1 1 95 95 PHE HA H 1 4.671 0.000 . 1 . . . . . 95 PHE HA . 27778 1 506 . 1 1 95 95 PHE C C 13 175.027 0.000 . 1 . . . . . 95 PHE C . 27778 1 507 . 1 1 95 95 PHE CA C 13 57.596 0.000 . 1 . . . . . 95 PHE CA . 27778 1 508 . 1 1 95 95 PHE CB C 13 39.839 0.000 . 1 . . . . . 95 PHE CB . 27778 1 509 . 1 1 95 95 PHE N N 15 122.444 0.004 . 1 . . . . . 95 PHE N . 27778 1 510 . 1 1 96 96 ILE H H 1 8.048 0.001 . 1 . . . . . 96 ILE H . 27778 1 511 . 1 1 96 96 ILE HA H 1 4.078 0.000 . 1 . . . . . 96 ILE HA . 27778 1 512 . 1 1 96 96 ILE C C 13 175.014 0.000 . 1 . . . . . 96 ILE C . 27778 1 513 . 1 1 96 96 ILE CA C 13 60.543 0.000 . 1 . . . . . 96 ILE CA . 27778 1 514 . 1 1 96 96 ILE CB C 13 38.855 0.000 . 1 . . . . . 96 ILE CB . 27778 1 515 . 1 1 96 96 ILE N N 15 124.223 0.007 . 1 . . . . . 96 ILE N . 27778 1 516 . 1 1 97 97 ALA H H 1 8.341 0.000 . 1 . . . . . 97 ALA H . 27778 1 517 . 1 1 97 97 ALA HA H 1 4.280 0.000 . 1 . . . . . 97 ALA HA . 27778 1 518 . 1 1 97 97 ALA C C 13 177.187 0.004 . 1 . . . . . 97 ALA C . 27778 1 519 . 1 1 97 97 ALA CA C 13 52.164 0.018 . 1 . . . . . 97 ALA CA . 27778 1 520 . 1 1 97 97 ALA CB C 13 19.139 0.000 . 1 . . . . . 97 ALA CB . 27778 1 521 . 1 1 97 97 ALA N N 15 129.067 0.006 . 1 . . . . . 97 ALA N . 27778 1 522 . 1 1 98 98 ILE H H 1 8.281 0.000 . 1 . . . . . 98 ILE H . 27778 1 523 . 1 1 98 98 ILE HA H 1 4.437 0.000 . 1 . . . . . 98 ILE HA . 27778 1 524 . 1 1 98 98 ILE C C 13 174.398 0.000 . 1 . . . . . 98 ILE C . 27778 1 525 . 1 1 98 98 ILE CA C 13 58.473 0.000 . 1 . . . . . 98 ILE CA . 27778 1 526 . 1 1 98 98 ILE CB C 13 38.646 0.000 . 1 . . . . . 98 ILE CB . 27778 1 527 . 1 1 98 98 ILE N N 15 123.109 0.002 . 1 . . . . . 98 ILE N . 27778 1 528 . 1 1 100 100 PRO C C 13 176.914 0.000 . 1 . . . . . 100 PRO C . 27778 1 529 . 1 1 100 100 PRO CA C 13 62.813 0.000 . 1 . . . . . 100 PRO CA . 27778 1 530 . 1 1 100 100 PRO CB C 13 32.127 0.000 . 1 . . . . . 100 PRO CB . 27778 1 531 . 1 1 101 101 LYS H H 1 8.400 0.000 . 1 . . . . . 101 LYS H . 27778 1 532 . 1 1 101 101 LYS HA H 1 4.245 0.000 . 1 . . . . . 101 LYS HA . 27778 1 533 . 1 1 101 101 LYS C C 13 176.601 0.006 . 1 . . . . . 101 LYS C . 27778 1 534 . 1 1 101 101 LYS CA C 13 56.360 0.009 . 1 . . . . . 101 LYS CA . 27778 1 535 . 1 1 101 101 LYS CB C 13 33.154 0.005 . 1 . . . . . 101 LYS CB . 27778 1 536 . 1 1 101 101 LYS N N 15 121.909 0.012 . 1 . . . . . 101 LYS N . 27778 1 537 . 1 1 102 102 LYS H H 1 8.445 0.001 . 1 . . . . . 102 LYS H . 27778 1 538 . 1 1 102 102 LYS HA H 1 4.325 0.000 . 1 . . . . . 102 LYS HA . 27778 1 539 . 1 1 102 102 LYS C C 13 176.469 0.000 . 1 . . . . . 102 LYS C . 27778 1 540 . 1 1 102 102 LYS CA C 13 56.271 0.023 . 1 . . . . . 102 LYS CA . 27778 1 541 . 1 1 102 102 LYS CB C 13 33.094 0.004 . 1 . . . . . 102 LYS CB . 27778 1 542 . 1 1 102 102 LYS N N 15 123.587 0.003 . 1 . . . . . 102 LYS N . 27778 1 543 . 1 1 103 103 ILE H H 1 8.345 0.000 . 1 . . . . . 103 ILE H . 27778 1 544 . 1 1 103 103 ILE HA H 1 4.161 0.000 . 1 . . . . . 103 ILE HA . 27778 1 545 . 1 1 103 103 ILE C C 13 176.200 0.015 . 1 . . . . . 103 ILE C . 27778 1 546 . 1 1 103 103 ILE CA C 13 61.085 0.004 . 1 . . . . . 103 ILE CA . 27778 1 547 . 1 1 103 103 ILE CB C 13 38.667 0.015 . 1 . . . . . 103 ILE CB . 27778 1 548 . 1 1 103 103 ILE N N 15 123.769 0.009 . 1 . . . . . 103 ILE N . 27778 1 549 . 1 1 104 104 GLN H H 1 8.583 0.000 . 1 . . . . . 104 GLN H . 27778 1 550 . 1 1 104 104 GLN HA H 1 4.347 0.000 . 1 . . . . . 104 GLN HA . 27778 1 551 . 1 1 104 104 GLN C C 13 175.512 0.006 . 1 . . . . . 104 GLN C . 27778 1 552 . 1 1 104 104 GLN CA C 13 55.745 0.018 . 1 . . . . . 104 GLN CA . 27778 1 553 . 1 1 104 104 GLN CB C 13 29.444 0.049 . 1 . . . . . 104 GLN CB . 27778 1 554 . 1 1 104 104 GLN N N 15 125.183 0.011 . 1 . . . . . 104 GLN N . 27778 1 555 . 1 1 105 105 ASP H H 1 8.504 0.001 . 1 . . . . . 105 ASP H . 27778 1 556 . 1 1 105 105 ASP HA H 1 4.628 0.000 . 1 . . . . . 105 ASP HA . 27778 1 557 . 1 1 105 105 ASP C C 13 175.445 0.001 . 1 . . . . . 105 ASP C . 27778 1 558 . 1 1 105 105 ASP CA C 13 53.876 0.032 . 1 . . . . . 105 ASP CA . 27778 1 559 . 1 1 105 105 ASP CB C 13 39.910 0.041 . 1 . . . . . 105 ASP CB . 27778 1 560 . 1 1 105 105 ASP N N 15 122.185 0.006 . 1 . . . . . 105 ASP N . 27778 1 561 . 1 1 106 106 LYS H H 1 8.327 0.000 . 1 . . . . . 106 LYS H . 27778 1 562 . 1 1 106 106 LYS HA H 1 4.319 0.000 . 1 . . . . . 106 LYS HA . 27778 1 563 . 1 1 106 106 LYS C C 13 176.098 0.004 . 1 . . . . . 106 LYS C . 27778 1 564 . 1 1 106 106 LYS CA C 13 56.269 0.005 . 1 . . . . . 106 LYS CA . 27778 1 565 . 1 1 106 106 LYS CB C 13 33.043 0.038 . 1 . . . . . 106 LYS CB . 27778 1 566 . 1 1 106 106 LYS N N 15 121.941 0.003 . 1 . . . . . 106 LYS N . 27778 1 567 . 1 1 107 107 ILE H H 1 8.250 0.000 . 1 . . . . . 107 ILE H . 27778 1 568 . 1 1 107 107 ILE HA H 1 4.128 0.000 . 1 . . . . . 107 ILE HA . 27778 1 569 . 1 1 107 107 ILE C C 13 175.906 0.012 . 1 . . . . . 107 ILE C . 27778 1 570 . 1 1 107 107 ILE CA C 13 61.062 0.041 . 1 . . . . . 107 ILE CA . 27778 1 571 . 1 1 107 107 ILE CB C 13 38.483 0.000 . 1 . . . . . 107 ILE CB . 27778 1 572 . 1 1 107 107 ILE N N 15 123.462 0.008 . 1 . . . . . 107 ILE N . 27778 1 573 . 1 1 108 108 ILE H H 1 8.436 0.001 . 1 . . . . . 108 ILE H . 27778 1 574 . 1 1 108 108 ILE HA H 1 4.186 0.000 . 1 . . . . . 108 ILE HA . 27778 1 575 . 1 1 108 108 ILE C C 13 175.920 0.015 . 1 . . . . . 108 ILE C . 27778 1 576 . 1 1 108 108 ILE CA C 13 60.529 0.021 . 1 . . . . . 108 ILE CA . 27778 1 577 . 1 1 108 108 ILE CB C 13 38.421 0.000 . 1 . . . . . 108 ILE CB . 27778 1 578 . 1 1 108 108 ILE N N 15 127.298 0.004 . 1 . . . . . 108 ILE N . 27778 1 579 . 1 1 109 109 ILE H H 1 8.469 0.001 . 1 . . . . . 109 ILE H . 27778 1 580 . 1 1 109 109 ILE HA H 1 4.479 0.000 . 1 . . . . . 109 ILE HA . 27778 1 581 . 1 1 109 109 ILE C C 13 174.572 0.000 . 1 . . . . . 109 ILE C . 27778 1 582 . 1 1 109 109 ILE CA C 13 58.373 0.000 . 1 . . . . . 109 ILE CA . 27778 1 583 . 1 1 109 109 ILE CB C 13 38.326 0.000 . 1 . . . . . 109 ILE CB . 27778 1 584 . 1 1 109 109 ILE N N 15 128.901 0.011 . 1 . . . . . 109 ILE N . 27778 1 585 . 1 1 110 110 PRO C C 13 176.918 0.000 . 1 . . . . . 110 PRO C . 27778 1 586 . 1 1 110 110 PRO CA C 13 63.213 0.000 . 1 . . . . . 110 PRO CA . 27778 1 587 . 1 1 110 110 PRO CB C 13 32.254 0.000 . 1 . . . . . 110 PRO CB . 27778 1 588 . 1 1 111 111 THR H H 1 8.345 0.000 . 1 . . . . . 111 THR H . 27778 1 589 . 1 1 111 111 THR HA H 1 4.332 0.000 . 1 . . . . . 111 THR HA . 27778 1 590 . 1 1 111 111 THR C C 13 174.799 0.007 . 1 . . . . . 111 THR C . 27778 1 591 . 1 1 111 111 THR CA C 13 61.856 0.035 . 1 . . . . . 111 THR CA . 27778 1 592 . 1 1 111 111 THR CB C 13 69.927 0.015 . 1 . . . . . 111 THR CB . 27778 1 593 . 1 1 111 111 THR N N 15 115.522 0.003 . 1 . . . . . 111 THR N . 27778 1 594 . 1 1 112 112 ILE H H 1 8.332 0.001 . 1 . . . . . 112 ILE H . 27778 1 595 . 1 1 112 112 ILE HA H 1 4.226 0.000 . 1 . . . . . 112 ILE HA . 27778 1 596 . 1 1 112 112 ILE C C 13 176.872 0.001 . 1 . . . . . 112 ILE C . 27778 1 597 . 1 1 112 112 ILE CA C 13 61.318 0.007 . 1 . . . . . 112 ILE CA . 27778 1 598 . 1 1 112 112 ILE CB C 13 38.711 0.013 . 1 . . . . . 112 ILE CB . 27778 1 599 . 1 1 112 112 ILE N N 15 124.058 0.023 . 1 . . . . . 112 ILE N . 27778 1 600 . 1 1 113 113 GLY H H 1 8.634 0.000 . 1 . . . . . 113 GLY H . 27778 1 601 . 1 1 113 113 GLY HA2 H 1 4.001 0.000 . 1 . . . . . 113 GLY HA2 . 27778 1 602 . 1 1 113 113 GLY C C 13 174.776 0.011 . 1 . . . . . 113 GLY C . 27778 1 603 . 1 1 113 113 GLY CA C 13 45.307 0.018 . 1 . . . . . 113 GLY CA . 27778 1 604 . 1 1 113 113 GLY N N 15 113.462 0.008 . 1 . . . . . 113 GLY N . 27778 1 605 . 1 1 114 114 GLY H H 1 8.336 0.000 . 1 . . . . . 114 GLY H . 27778 1 606 . 1 1 114 114 GLY HA2 H 1 3.986 0.000 . 1 . . . . . 114 GLY HA2 . 27778 1 607 . 1 1 114 114 GLY C C 13 174.378 0.009 . 1 . . . . . 114 GLY C . 27778 1 608 . 1 1 114 114 GLY CA C 13 45.317 0.014 . 1 . . . . . 114 GLY CA . 27778 1 609 . 1 1 114 114 GLY N N 15 108.800 0.007 . 1 . . . . . 114 GLY N . 27778 1 610 . 1 1 115 115 SER H H 1 8.314 0.000 . 1 . . . . . 115 SER H . 27778 1 611 . 1 1 115 115 SER HA H 1 4.368 0.000 . 1 . . . . . 115 SER HA . 27778 1 612 . 1 1 115 115 SER C C 13 174.763 0.003 . 1 . . . . . 115 SER C . 27778 1 613 . 1 1 115 115 SER CA C 13 58.492 0.026 . 1 . . . . . 115 SER CA . 27778 1 614 . 1 1 115 115 SER CB C 13 63.616 0.007 . 1 . . . . . 115 SER CB . 27778 1 615 . 1 1 115 115 SER N N 15 115.176 0.010 . 1 . . . . . 115 SER N . 27778 1 616 . 1 1 116 116 HIS H H 1 8.607 0.000 . 1 . . . . . 116 HIS H . 27778 1 617 . 1 1 116 116 HIS HA H 1 4.684 0.000 . 1 . . . . . 116 HIS HA . 27778 1 618 . 1 1 116 116 HIS C C 13 174.234 0.016 . 1 . . . . . 116 HIS C . 27778 1 619 . 1 1 116 116 HIS CA C 13 55.196 0.007 . 1 . . . . . 116 HIS CA . 27778 1 620 . 1 1 116 116 HIS CB C 13 28.437 0.018 . 1 . . . . . 116 HIS CB . 27778 1 621 . 1 1 116 116 HIS N N 15 119.827 0.007 . 1 . . . . . 116 HIS N . 27778 1 622 . 1 1 117 117 HIS H H 1 8.511 0.001 . 1 . . . . . 117 HIS H . 27778 1 623 . 1 1 117 117 HIS HA H 1 4.671 0.000 . 1 . . . . . 117 HIS HA . 27778 1 624 . 1 1 117 117 HIS C C 13 174.190 0.010 . 1 . . . . . 117 HIS C . 27778 1 625 . 1 1 117 117 HIS CA C 13 55.241 0.022 . 1 . . . . . 117 HIS CA . 27778 1 626 . 1 1 117 117 HIS CB C 13 28.794 0.062 . 1 . . . . . 117 HIS CB . 27778 1 627 . 1 1 117 117 HIS N N 15 118.849 0.011 . 1 . . . . . 117 HIS N . 27778 1 628 . 1 1 118 118 HIS H H 1 8.726 0.000 . 1 . . . . . 118 HIS H . 27778 1 629 . 1 1 118 118 HIS HA H 1 4.710 0.000 . 1 . . . . . 118 HIS HA . 27778 1 630 . 1 1 118 118 HIS C C 13 174.196 0.006 . 1 . . . . . 118 HIS C . 27778 1 631 . 1 1 118 118 HIS CA C 13 55.250 0.000 . 1 . . . . . 118 HIS CA . 27778 1 632 . 1 1 118 118 HIS CB C 13 29.063 0.015 . 1 . . . . . 118 HIS CB . 27778 1 633 . 1 1 118 118 HIS N N 15 119.955 0.019 . 1 . . . . . 118 HIS N . 27778 1 634 . 1 1 119 119 HIS H H 1 8.802 0.000 . 1 . . . . . 119 HIS H . 27778 1 635 . 1 1 119 119 HIS HA H 1 4.705 0.000 . 1 . . . . . 119 HIS HA . 27778 1 636 . 1 1 119 119 HIS C C 13 174.007 0.016 . 1 . . . . . 119 HIS C . 27778 1 637 . 1 1 119 119 HIS CA C 13 55.453 0.000 . 1 . . . . . 119 HIS CA . 27778 1 638 . 1 1 119 119 HIS CB C 13 29.080 0.026 . 1 . . . . . 119 HIS CB . 27778 1 639 . 1 1 119 119 HIS N N 15 120.686 0.006 . 1 . . . . . 119 HIS N . 27778 1 640 . 1 1 120 120 HIS H H 1 8.666 0.000 . 1 . . . . . 120 HIS H . 27778 1 641 . 1 1 120 120 HIS HA H 1 4.666 0.000 . 1 . . . . . 120 HIS HA . 27778 1 642 . 1 1 120 120 HIS C C 13 173.577 0.005 . 1 . . . . . 120 HIS C . 27778 1 643 . 1 1 120 120 HIS CA C 13 55.549 0.049 . 1 . . . . . 120 HIS CA . 27778 1 644 . 1 1 120 120 HIS CB C 13 29.335 0.031 . 1 . . . . . 120 HIS CB . 27778 1 645 . 1 1 120 120 HIS N N 15 120.876 0.005 . 1 . . . . . 120 HIS N . 27778 1 646 . 1 1 121 121 HIS H H 1 8.507 0.001 . 1 . . . . . 121 HIS H . 27778 1 647 . 1 1 121 121 HIS HA H 1 4.474 0.000 . 1 . . . . . 121 HIS HA . 27778 1 648 . 1 1 121 121 HIS C C 13 178.867 0.000 . 1 . . . . . 121 HIS C . 27778 1 649 . 1 1 121 121 HIS CA C 13 57.222 0.000 . 1 . . . . . 121 HIS CA . 27778 1 650 . 1 1 121 121 HIS CB C 13 29.418 0.000 . 1 . . . . . 121 HIS CB . 27778 1 651 . 1 1 121 121 HIS N N 15 125.679 0.028 . 1 . . . . . 121 HIS N . 27778 1 stop_ save_