data_52179 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52179 _Entry.Title ; Backbone assignement of the antiapoptic protein human Bfl-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-19 _Entry.Accession_date 2023-10-19 _Entry.Last_release_date 2023-10-19 _Entry.Original_release_date 2023-10-19 _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 Annagiulia Favaro . . . . 52179 2 Mattia Sturlese . . . . 52179 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52179 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 52179 '15N chemical shifts' 117 52179 '1H chemical shifts' 117 52179 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-03-18 2023-10-19 update BMRB 'update entry citation' 52179 1 . . 2024-03-04 2023-10-19 original author 'original release' 52179 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52179 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38426508 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Novel NMR-Based Protocol to Screen Ultralow Molecular Weight Fragments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 67 _Citation.Journal_issue 5 _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 3874 _Citation.Page_last 3884 _Citation.Year 2024 _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 Annagiulia Favaro . . . . 52179 1 2 Mattia Sturlese . . . . 52179 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52179 _Assembly.ID 1 _Assembly.Name 'human Bfl-1' _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 'human Bfl-1' 1 $entity_1 . . yes native no no . . . 52179 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52179 _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 ; MTDSEFGYIYRLAQDYLQSV LQIPQPGSGPSKTSRVLQNV AFSVQKEVEKNLKSCLDNVN VVSVDTARTLFNQVMEKEFE DGIINWGRIVTIFAFEGILI KKLLRQQIAPDVDTYKEISY FVAEFIMNNTGEWIRQNGGW ENGFVKKFEPK ; _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 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . MET . 52179 1 2 . THR . 52179 1 3 . ASP . 52179 1 4 . SER . 52179 1 5 . GLU . 52179 1 6 . PHE . 52179 1 7 . GLY . 52179 1 8 . TYR . 52179 1 9 . ILE . 52179 1 10 . TYR . 52179 1 11 . ARG . 52179 1 12 . LEU . 52179 1 13 . ALA . 52179 1 14 . GLN . 52179 1 15 . ASP . 52179 1 16 . TYR . 52179 1 17 . LEU . 52179 1 18 . GLN . 52179 1 19 . SER . 52179 1 20 . VAL . 52179 1 21 . LEU . 52179 1 22 . GLN . 52179 1 23 . ILE . 52179 1 24 . PRO . 52179 1 25 . GLN . 52179 1 26 . PRO . 52179 1 27 . GLY . 52179 1 28 . SER . 52179 1 29 . GLY . 52179 1 30 . PRO . 52179 1 31 . SER . 52179 1 32 . LYS . 52179 1 33 . THR . 52179 1 34 . SER . 52179 1 35 . ARG . 52179 1 36 . VAL . 52179 1 37 . LEU . 52179 1 38 . GLN . 52179 1 39 . ASN . 52179 1 40 . VAL . 52179 1 41 . ALA . 52179 1 42 . PHE . 52179 1 43 . SER . 52179 1 44 . VAL . 52179 1 45 . GLN . 52179 1 46 . LYS . 52179 1 47 . GLU . 52179 1 48 . VAL . 52179 1 49 . GLU . 52179 1 50 . LYS . 52179 1 51 . ASN . 52179 1 52 . LEU . 52179 1 53 . LYS . 52179 1 54 . SER . 52179 1 55 . CYS . 52179 1 56 . LEU . 52179 1 57 . ASP . 52179 1 58 . ASN . 52179 1 59 . VAL . 52179 1 60 . ASN . 52179 1 61 . VAL . 52179 1 62 . VAL . 52179 1 63 . SER . 52179 1 64 . VAL . 52179 1 65 . ASP . 52179 1 66 . THR . 52179 1 67 . ALA . 52179 1 68 . ARG . 52179 1 69 . THR . 52179 1 70 . LEU . 52179 1 71 . PHE . 52179 1 72 . ASN . 52179 1 73 . GLN . 52179 1 74 . VAL . 52179 1 75 . MET . 52179 1 76 . GLU . 52179 1 77 . LYS . 52179 1 78 . GLU . 52179 1 79 . PHE . 52179 1 80 . GLU . 52179 1 81 . ASP . 52179 1 82 . GLY . 52179 1 83 . ILE . 52179 1 84 . ILE . 52179 1 85 . ASN . 52179 1 86 . TRP . 52179 1 87 . GLY . 52179 1 88 . ARG . 52179 1 89 . ILE . 52179 1 90 . VAL . 52179 1 91 . THR . 52179 1 92 . ILE . 52179 1 93 . PHE . 52179 1 94 . ALA . 52179 1 95 . PHE . 52179 1 96 . GLU . 52179 1 97 . GLY . 52179 1 98 . ILE . 52179 1 99 . LEU . 52179 1 100 . ILE . 52179 1 101 . LYS . 52179 1 102 . LYS . 52179 1 103 . LEU . 52179 1 104 . LEU . 52179 1 105 . ARG . 52179 1 106 . GLN . 52179 1 107 . GLN . 52179 1 108 . ILE . 52179 1 109 . ALA . 52179 1 110 . PRO . 52179 1 111 . ASP . 52179 1 112 . VAL . 52179 1 113 . ASP . 52179 1 114 . THR . 52179 1 115 . TYR . 52179 1 116 . LYS . 52179 1 117 . GLU . 52179 1 118 . ILE . 52179 1 119 . SER . 52179 1 120 . TYR . 52179 1 121 . PHE . 52179 1 122 . VAL . 52179 1 123 . ALA . 52179 1 124 . GLU . 52179 1 125 . PHE . 52179 1 126 . ILE . 52179 1 127 . MET . 52179 1 128 . ASN . 52179 1 129 . ASN . 52179 1 130 . THR . 52179 1 131 . GLY . 52179 1 132 . GLU . 52179 1 133 . TRP . 52179 1 134 . ILE . 52179 1 135 . ARG . 52179 1 136 . GLN . 52179 1 137 . ASN . 52179 1 138 . GLY . 52179 1 139 . GLY . 52179 1 140 . TRP . 52179 1 141 . GLU . 52179 1 142 . ASN . 52179 1 143 . GLY . 52179 1 144 . PHE . 52179 1 145 . VAL . 52179 1 146 . LYS . 52179 1 147 . LYS . 52179 1 148 . PHE . 52179 1 149 . GLU . 52179 1 150 . PRO . 52179 1 151 . LYS . 52179 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 52179 1 . THR 2 2 52179 1 . ASP 3 3 52179 1 . SER 4 4 52179 1 . GLU 5 5 52179 1 . PHE 6 6 52179 1 . GLY 7 7 52179 1 . TYR 8 8 52179 1 . ILE 9 9 52179 1 . TYR 10 10 52179 1 . ARG 11 11 52179 1 . LEU 12 12 52179 1 . ALA 13 13 52179 1 . GLN 14 14 52179 1 . ASP 15 15 52179 1 . TYR 16 16 52179 1 . LEU 17 17 52179 1 . GLN 18 18 52179 1 . SER 19 19 52179 1 . VAL 20 20 52179 1 . LEU 21 21 52179 1 . GLN 22 22 52179 1 . ILE 23 23 52179 1 . PRO 24 24 52179 1 . GLN 25 25 52179 1 . PRO 26 26 52179 1 . GLY 27 27 52179 1 . SER 28 28 52179 1 . GLY 29 29 52179 1 . PRO 30 30 52179 1 . SER 31 31 52179 1 . LYS 32 32 52179 1 . THR 33 33 52179 1 . SER 34 34 52179 1 . ARG 35 35 52179 1 . VAL 36 36 52179 1 . LEU 37 37 52179 1 . GLN 38 38 52179 1 . ASN 39 39 52179 1 . VAL 40 40 52179 1 . ALA 41 41 52179 1 . PHE 42 42 52179 1 . SER 43 43 52179 1 . VAL 44 44 52179 1 . GLN 45 45 52179 1 . LYS 46 46 52179 1 . GLU 47 47 52179 1 . VAL 48 48 52179 1 . GLU 49 49 52179 1 . LYS 50 50 52179 1 . ASN 51 51 52179 1 . LEU 52 52 52179 1 . LYS 53 53 52179 1 . SER 54 54 52179 1 . CYS 55 55 52179 1 . LEU 56 56 52179 1 . ASP 57 57 52179 1 . ASN 58 58 52179 1 . VAL 59 59 52179 1 . ASN 60 60 52179 1 . VAL 61 61 52179 1 . VAL 62 62 52179 1 . SER 63 63 52179 1 . VAL 64 64 52179 1 . ASP 65 65 52179 1 . THR 66 66 52179 1 . ALA 67 67 52179 1 . ARG 68 68 52179 1 . THR 69 69 52179 1 . LEU 70 70 52179 1 . PHE 71 71 52179 1 . ASN 72 72 52179 1 . GLN 73 73 52179 1 . VAL 74 74 52179 1 . MET 75 75 52179 1 . GLU 76 76 52179 1 . LYS 77 77 52179 1 . GLU 78 78 52179 1 . PHE 79 79 52179 1 . GLU 80 80 52179 1 . ASP 81 81 52179 1 . GLY 82 82 52179 1 . ILE 83 83 52179 1 . ILE 84 84 52179 1 . ASN 85 85 52179 1 . TRP 86 86 52179 1 . GLY 87 87 52179 1 . ARG 88 88 52179 1 . ILE 89 89 52179 1 . VAL 90 90 52179 1 . THR 91 91 52179 1 . ILE 92 92 52179 1 . PHE 93 93 52179 1 . ALA 94 94 52179 1 . PHE 95 95 52179 1 . GLU 96 96 52179 1 . GLY 97 97 52179 1 . ILE 98 98 52179 1 . LEU 99 99 52179 1 . ILE 100 100 52179 1 . LYS 101 101 52179 1 . LYS 102 102 52179 1 . LEU 103 103 52179 1 . LEU 104 104 52179 1 . ARG 105 105 52179 1 . GLN 106 106 52179 1 . GLN 107 107 52179 1 . ILE 108 108 52179 1 . ALA 109 109 52179 1 . PRO 110 110 52179 1 . ASP 111 111 52179 1 . VAL 112 112 52179 1 . ASP 113 113 52179 1 . THR 114 114 52179 1 . TYR 115 115 52179 1 . LYS 116 116 52179 1 . GLU 117 117 52179 1 . ILE 118 118 52179 1 . SER 119 119 52179 1 . TYR 120 120 52179 1 . PHE 121 121 52179 1 . VAL 122 122 52179 1 . ALA 123 123 52179 1 . GLU 124 124 52179 1 . PHE 125 125 52179 1 . ILE 126 126 52179 1 . MET 127 127 52179 1 . ASN 128 128 52179 1 . ASN 129 129 52179 1 . THR 130 130 52179 1 . GLY 131 131 52179 1 . GLU 132 132 52179 1 . TRP 133 133 52179 1 . ILE 134 134 52179 1 . ARG 135 135 52179 1 . GLN 136 136 52179 1 . ASN 137 137 52179 1 . GLY 138 138 52179 1 . GLY 139 139 52179 1 . TRP 140 140 52179 1 . GLU 141 141 52179 1 . ASN 142 142 52179 1 . GLY 143 143 52179 1 . PHE 144 144 52179 1 . VAL 145 145 52179 1 . LYS 146 146 52179 1 . LYS 147 147 52179 1 . PHE 148 148 52179 1 . GLU 149 149 52179 1 . PRO 150 150 52179 1 . LYS 151 151 52179 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 52179 _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 . . . . . . . . . . . . . 52179 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 52179 _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 . . pETSUMOChampionTM . . . 52179 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52179 _Sample.ID 1 _Sample.Name 'human Bfl-1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'human Bfl-1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52179 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 52179 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.1 . pH 52179 1 pressure 1 . atm 52179 1 temperature 298 . K 52179 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52179 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52179 1 'peak picking' . 52179 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52179 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52179 2 processing . 52179 2 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 52179 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52179 _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 TROSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 2 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 3 '3D CBCA(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 4 '3D HN(CA)CO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 5 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 6 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . BEST_TROSY 52179 1 7 '2D 1H-13C HSQC aliphatic' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52179 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 52179 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_shift_reference_proton _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 52179 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 52179 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name human_Bfl-1_backbone_chemical_shift _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 TROSY' . . . 52179 1 2 '3D HNCO' . . . 52179 1 3 '3D CBCA(CO)NH' . . . 52179 1 4 '3D HN(CA)CO' . . . 52179 1 5 '3D HN(CO)CA' . . . 52179 1 6 '3D HNCA' . . . 52179 1 7 '2D 1H-13C HSQC aliphatic' . . . 52179 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 . . 52179 1 2 $software_2 . . 52179 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 GLY H H 1 8.675 0.020 . 1 . . . . . 7 GLY H . 52179 1 2 . 1 . 1 7 7 GLY C C 13 173.446 0.3 . 1 . . . . . 7 GLY C . 52179 1 3 . 1 . 1 7 7 GLY CA C 13 44.520 0.3 . 1 . . . . . 7 GLY CA . 52179 1 4 . 1 . 1 7 7 GLY N N 15 106.295 0.3 . 1 . . . . . 7 GLY N . 52179 1 5 . 1 . 1 8 8 TYR H H 1 7.783 0.020 . 1 . . . . . 8 TYR H . 52179 1 6 . 1 . 1 8 8 TYR C C 13 175.172 0.3 . 1 . . . . . 8 TYR C . 52179 1 7 . 1 . 1 8 8 TYR CA C 13 58.803 0.3 . 1 . . . . . 8 TYR CA . 52179 1 8 . 1 . 1 8 8 TYR N N 15 123.818 0.3 . 1 . . . . . 8 TYR N . 52179 1 9 . 1 . 1 9 9 ILE H H 1 7.332 0.020 . 1 . . . . . 9 ILE H . 52179 1 10 . 1 . 1 9 9 ILE C C 13 174.441 0.3 . 1 . . . . . 9 ILE C . 52179 1 11 . 1 . 1 9 9 ILE CA C 13 62.202 0.3 . 1 . . . . . 9 ILE CA . 52179 1 12 . 1 . 1 9 9 ILE N N 15 119.692 0.3 . 1 . . . . . 9 ILE N . 52179 1 13 . 1 . 1 10 10 TYR H H 1 8.631 0.020 . 1 . . . . . 10 TYR H . 52179 1 14 . 1 . 1 10 10 TYR C C 13 174.315 0.3 . 1 . . . . . 10 TYR C . 52179 1 15 . 1 . 1 10 10 TYR CA C 13 57.517 0.3 . 1 . . . . . 10 TYR CA . 52179 1 16 . 1 . 1 10 10 TYR N N 15 121.480 0.3 . 1 . . . . . 10 TYR N . 52179 1 17 . 1 . 1 11 11 ARG H H 1 7.640 0.020 . 1 . . . . . 11 ARG H . 52179 1 18 . 1 . 1 11 11 ARG C C 13 175.301 0.3 . 1 . . . . . 11 ARG C . 52179 1 19 . 1 . 1 11 11 ARG CA C 13 56.139 0.3 . 1 . . . . . 11 ARG CA . 52179 1 20 . 1 . 1 11 11 ARG N N 15 119.780 0.3 . 1 . . . . . 11 ARG N . 52179 1 21 . 1 . 1 12 12 LEU H H 1 7.280 0.020 . 1 . . . . . 12 LEU H . 52179 1 22 . 1 . 1 12 12 LEU C C 13 177.144 0.3 . 1 . . . . . 12 LEU C . 52179 1 23 . 1 . 1 12 12 LEU CA C 13 55.267 0.3 . 1 . . . . . 12 LEU CA . 52179 1 24 . 1 . 1 12 12 LEU N N 15 118.965 0.3 . 1 . . . . . 12 LEU N . 52179 1 25 . 1 . 1 13 13 ALA H H 1 8.331 0.020 . 1 . . . . . 13 ALA H . 52179 1 26 . 1 . 1 13 13 ALA C C 13 178.537 0.3 . 1 . . . . . 13 ALA C . 52179 1 27 . 1 . 1 13 13 ALA CA C 13 52.518 0.3 . 1 . . . . . 13 ALA CA . 52179 1 28 . 1 . 1 13 13 ALA N N 15 121.544 0.3 . 1 . . . . . 13 ALA N . 52179 1 29 . 1 . 1 14 14 GLN H H 1 8.592 0.020 . 1 . . . . . 14 GLN H . 52179 1 30 . 1 . 1 14 14 GLN C C 13 175.193 0.3 . 1 . . . . . 14 GLN C . 52179 1 31 . 1 . 1 14 14 GLN CA C 13 56.277 0.3 . 1 . . . . . 14 GLN CA . 52179 1 32 . 1 . 1 14 14 GLN N N 15 123.935 0.3 . 1 . . . . . 14 GLN N . 52179 1 33 . 1 . 1 15 15 ASP H H 1 8.863 0.020 . 1 . . . . . 15 ASP H . 52179 1 34 . 1 . 1 15 15 ASP C C 13 176.737 0.3 . 1 . . . . . 15 ASP C . 52179 1 35 . 1 . 1 15 15 ASP CA C 13 54.210 0.3 . 1 . . . . . 15 ASP CA . 52179 1 36 . 1 . 1 15 15 ASP N N 15 122.607 0.3 . 1 . . . . . 15 ASP N . 52179 1 37 . 1 . 1 16 16 TYR H H 1 7.984 0.020 . 1 . . . . . 16 TYR H . 52179 1 38 . 1 . 1 16 16 TYR C C 13 174.963 0.3 . 1 . . . . . 16 TYR C . 52179 1 39 . 1 . 1 16 16 TYR CA C 13 59.997 0.3 . 1 . . . . . 16 TYR CA . 52179 1 40 . 1 . 1 16 16 TYR N N 15 121.481 0.3 . 1 . . . . . 16 TYR N . 52179 1 41 . 1 . 1 17 17 LEU H H 1 7.292 0.020 . 1 . . . . . 17 LEU H . 52179 1 42 . 1 . 1 17 17 LEU C C 13 175.587 0.3 . 1 . . . . . 17 LEU C . 52179 1 43 . 1 . 1 17 17 LEU CA C 13 56.262 0.3 . 1 . . . . . 17 LEU CA . 52179 1 44 . 1 . 1 17 17 LEU N N 15 120.271 0.3 . 1 . . . . . 17 LEU N . 52179 1 45 . 1 . 1 18 18 GLN H H 1 8.051 0.020 . 1 . . . . . 18 GLN H . 52179 1 46 . 1 . 1 18 18 GLN C C 13 175.299 0.3 . 1 . . . . . 18 GLN C . 52179 1 47 . 1 . 1 18 18 GLN N N 15 117.071 0.3 . 1 . . . . . 18 GLN N . 52179 1 48 . 1 . 1 19 19 SER H H 1 7.626 0.020 . 1 . . . . . 19 SER H . 52179 1 49 . 1 . 1 19 19 SER C C 13 174.884 0.3 . 1 . . . . . 19 SER C . 52179 1 50 . 1 . 1 19 19 SER CA C 13 58.527 0.3 . 1 . . . . . 19 SER CA . 52179 1 51 . 1 . 1 19 19 SER N N 15 115.971 0.3 . 1 . . . . . 19 SER N . 52179 1 52 . 1 . 1 20 20 VAL H H 1 7.706 0.020 . 1 . . . . . 20 VAL H . 52179 1 53 . 1 . 1 20 20 VAL C C 13 175.172 0.3 . 1 . . . . . 20 VAL C . 52179 1 54 . 1 . 1 20 20 VAL CA C 13 62.890 0.3 . 1 . . . . . 20 VAL CA . 52179 1 55 . 1 . 1 20 20 VAL N N 15 124.296 0.3 . 1 . . . . . 20 VAL N . 52179 1 56 . 1 . 1 21 21 LEU H H 1 7.565 0.020 . 1 . . . . . 21 LEU H . 52179 1 57 . 1 . 1 21 21 LEU C C 13 173.002 0.3 . 1 . . . . . 21 LEU C . 52179 1 58 . 1 . 1 21 21 LEU CA C 13 52.557 0.3 . 1 . . . . . 21 LEU CA . 52179 1 59 . 1 . 1 21 21 LEU N N 15 118.059 0.3 . 1 . . . . . 21 LEU N . 52179 1 60 . 1 . 1 22 22 GLN H H 1 7.524 0.020 . 1 . . . . . 22 GLN H . 52179 1 61 . 1 . 1 22 22 GLN C C 13 172.514 0.3 . 1 . . . . . 22 GLN C . 52179 1 62 . 1 . 1 22 22 GLN CA C 13 53.797 0.3 . 1 . . . . . 22 GLN CA . 52179 1 63 . 1 . 1 22 22 GLN N N 15 114.967 0.3 . 1 . . . . . 22 GLN N . 52179 1 64 . 1 . 1 23 23 ILE H H 1 7.670 0.020 . 1 . . . . . 23 ILE H . 52179 1 65 . 1 . 1 23 23 ILE C C 13 171.852 0.3 . 1 . . . . . 23 ILE C . 52179 1 66 . 1 . 1 23 23 ILE CA C 13 55.864 0.3 . 1 . . . . . 23 ILE CA . 52179 1 67 . 1 . 1 23 23 ILE N N 15 120.928 0.3 . 1 . . . . . 23 ILE N . 52179 1 68 . 1 . 1 29 29 GLY H H 1 8.017 0.020 . 1 . . . . . 29 GLY H . 52179 1 69 . 1 . 1 29 29 GLY CA C 13 42.086 0.3 . 1 . . . . . 29 GLY CA . 52179 1 70 . 1 . 1 29 29 GLY N N 15 110.224 0.3 . 1 . . . . . 29 GLY N . 52179 1 71 . 1 . 1 33 33 THR H H 1 7.938 0.020 . 1 . . . . . 33 THR H . 52179 1 72 . 1 . 1 33 33 THR CA C 13 64.314 0.3 . 1 . . . . . 33 THR CA . 52179 1 73 . 1 . 1 33 33 THR N N 15 114.278 0.3 . 1 . . . . . 33 THR N . 52179 1 74 . 1 . 1 34 34 SER H H 1 7.327 0.020 . 1 . . . . . 34 SER H . 52179 1 75 . 1 . 1 34 34 SER CA C 13 58.573 0.3 . 1 . . . . . 34 SER CA . 52179 1 76 . 1 . 1 34 34 SER N N 15 116.105 0.3 . 1 . . . . . 34 SER N . 52179 1 77 . 1 . 1 35 35 ARG H H 1 8.240 0.020 . 1 . . . . . 35 ARG H . 52179 1 78 . 1 . 1 35 35 ARG C C 13 176.308 0.3 . 1 . . . . . 35 ARG C . 52179 1 79 . 1 . 1 35 35 ARG CA C 13 57.058 0.3 . 1 . . . . . 35 ARG CA . 52179 1 80 . 1 . 1 35 35 ARG N N 15 120.659 0.3 . 1 . . . . . 35 ARG N . 52179 1 81 . 1 . 1 36 36 VAL H H 1 8.097 0.020 . 1 . . . . . 36 VAL H . 52179 1 82 . 1 . 1 36 36 VAL C C 13 175.292 0.3 . 1 . . . . . 36 VAL C . 52179 1 83 . 1 . 1 36 36 VAL CA C 13 63.671 0.3 . 1 . . . . . 36 VAL CA . 52179 1 84 . 1 . 1 36 36 VAL N N 15 121.021 0.3 . 1 . . . . . 36 VAL N . 52179 1 85 . 1 . 1 37 37 LEU H H 1 8.301 0.020 . 1 . . . . . 37 LEU H . 52179 1 86 . 1 . 1 37 37 LEU CA C 13 55.956 0.3 . 1 . . . . . 37 LEU CA . 52179 1 87 . 1 . 1 37 37 LEU N N 15 120.767 0.3 . 1 . . . . . 37 LEU N . 52179 1 88 . 1 . 1 38 38 GLN H H 1 8.360 0.020 . 1 . . . . . 38 GLN H . 52179 1 89 . 1 . 1 38 38 GLN C C 13 174.808 0.3 . 1 . . . . . 38 GLN C . 52179 1 90 . 1 . 1 38 38 GLN CA C 13 56.995 0.3 . 1 . . . . . 38 GLN CA . 52179 1 91 . 1 . 1 38 38 GLN N N 15 117.190 0.3 . 1 . . . . . 38 GLN N . 52179 1 92 . 1 . 1 39 39 ASN H H 1 7.589 0.020 . 1 . . . . . 39 ASN H . 52179 1 93 . 1 . 1 39 39 ASN C C 13 175.665 0.3 . 1 . . . . . 39 ASN C . 52179 1 94 . 1 . 1 39 39 ASN CA C 13 53.843 0.3 . 1 . . . . . 39 ASN CA . 52179 1 95 . 1 . 1 39 39 ASN N N 15 116.794 0.3 . 1 . . . . . 39 ASN N . 52179 1 96 . 1 . 1 41 41 ALA H H 1 9.081 0.020 . 1 . . . . . 41 ALA H . 52179 1 97 . 1 . 1 41 41 ALA C C 13 176.715 0.3 . 1 . . . . . 41 ALA C . 52179 1 98 . 1 . 1 41 41 ALA CA C 13 52.787 0.3 . 1 . . . . . 41 ALA CA . 52179 1 99 . 1 . 1 41 41 ALA N N 15 124.562 0.3 . 1 . . . . . 41 ALA N . 52179 1 100 . 1 . 1 42 42 PHE H H 1 8.377 0.020 . 1 . . . . . 42 PHE H . 52179 1 101 . 1 . 1 42 42 PHE C C 13 176.514 0.3 . 1 . . . . . 42 PHE C . 52179 1 102 . 1 . 1 42 42 PHE CA C 13 57.930 0.3 . 1 . . . . . 42 PHE CA . 52179 1 103 . 1 . 1 42 42 PHE N N 15 117.482 0.3 . 1 . . . . . 42 PHE N . 52179 1 104 . 1 . 1 43 43 SER H H 1 7.532 0.020 . 1 . . . . . 43 SER H . 52179 1 105 . 1 . 1 43 43 SER C C 13 173.634 0.3 . 1 . . . . . 43 SER C . 52179 1 106 . 1 . 1 43 43 SER CA C 13 58.757 0.3 . 1 . . . . . 43 SER CA . 52179 1 107 . 1 . 1 43 43 SER N N 15 114.458 0.3 . 1 . . . . . 43 SER N . 52179 1 108 . 1 . 1 44 44 VAL H H 1 7.414 0.020 . 1 . . . . . 44 VAL H . 52179 1 109 . 1 . 1 44 44 VAL C C 13 174.796 0.3 . 1 . . . . . 44 VAL C . 52179 1 110 . 1 . 1 44 44 VAL CA C 13 60.227 0.3 . 1 . . . . . 44 VAL CA . 52179 1 111 . 1 . 1 44 44 VAL N N 15 117.468 0.3 . 1 . . . . . 44 VAL N . 52179 1 112 . 1 . 1 45 45 GLN H H 1 8.003 0.020 . 1 . . . . . 45 GLN H . 52179 1 113 . 1 . 1 45 45 GLN C C 13 174.164 0.3 . 1 . . . . . 45 GLN C . 52179 1 114 . 1 . 1 45 45 GLN CA C 13 58.022 0.3 . 1 . . . . . 45 GLN CA . 52179 1 115 . 1 . 1 45 45 GLN N N 15 122.320 0.3 . 1 . . . . . 45 GLN N . 52179 1 116 . 1 . 1 46 46 LYS H H 1 7.983 0.020 . 1 . . . . . 46 LYS H . 52179 1 117 . 1 . 1 46 46 LYS C C 13 176.408 0.3 . 1 . . . . . 46 LYS C . 52179 1 118 . 1 . 1 46 46 LYS CA C 13 56.736 0.3 . 1 . . . . . 46 LYS CA . 52179 1 119 . 1 . 1 46 46 LYS N N 15 118.247 0.3 . 1 . . . . . 46 LYS N . 52179 1 120 . 1 . 1 47 47 GLU H H 1 7.471 0.020 . 1 . . . . . 47 GLU H . 52179 1 121 . 1 . 1 47 47 GLU C C 13 175.766 0.3 . 1 . . . . . 47 GLU C . 52179 1 122 . 1 . 1 47 47 GLU CA C 13 56.078 0.3 . 1 . . . . . 47 GLU CA . 52179 1 123 . 1 . 1 47 47 GLU N N 15 121.372 0.3 . 1 . . . . . 47 GLU N . 52179 1 124 . 1 . 1 48 48 VAL H H 1 8.091 0.020 . 1 . . . . . 48 VAL H . 52179 1 125 . 1 . 1 48 48 VAL C C 13 175.083 0.3 . 1 . . . . . 48 VAL C . 52179 1 126 . 1 . 1 48 48 VAL CA C 13 63.442 0.3 . 1 . . . . . 48 VAL CA . 52179 1 127 . 1 . 1 48 48 VAL N N 15 121.352 0.3 . 1 . . . . . 48 VAL N . 52179 1 128 . 1 . 1 49 49 GLU H H 1 8.212 0.020 . 1 . . . . . 49 GLU H . 52179 1 129 . 1 . 1 49 49 GLU C C 13 175.688 0.3 . 1 . . . . . 49 GLU C . 52179 1 130 . 1 . 1 49 49 GLU CA C 13 57.661 0.3 . 1 . . . . . 49 GLU CA . 52179 1 131 . 1 . 1 49 49 GLU N N 15 118.751 0.3 . 1 . . . . . 49 GLU N . 52179 1 132 . 1 . 1 50 50 LYS H H 1 7.364 0.020 . 1 . . . . . 50 LYS H . 52179 1 133 . 1 . 1 50 50 LYS C C 13 176.573 0.3 . 1 . . . . . 50 LYS C . 52179 1 134 . 1 . 1 50 50 LYS CA C 13 56.507 0.3 . 1 . . . . . 50 LYS CA . 52179 1 135 . 1 . 1 50 50 LYS N N 15 117.959 0.3 . 1 . . . . . 50 LYS N . 52179 1 136 . 1 . 1 51 51 ASN H H 1 8.137 0.020 . 1 . . . . . 51 ASN H . 52179 1 137 . 1 . 1 51 51 ASN C C 13 174.593 0.3 . 1 . . . . . 51 ASN C . 52179 1 138 . 1 . 1 51 51 ASN CA C 13 52.663 0.3 . 1 . . . . . 51 ASN CA . 52179 1 139 . 1 . 1 51 51 ASN N N 15 118.661 0.3 . 1 . . . . . 51 ASN N . 52179 1 140 . 1 . 1 52 52 LEU H H 1 7.862 0.020 . 1 . . . . . 52 LEU H . 52179 1 141 . 1 . 1 52 52 LEU C C 13 174.593 0.3 . 1 . . . . . 52 LEU C . 52179 1 142 . 1 . 1 52 52 LEU CA C 13 51.639 0.3 . 1 . . . . . 52 LEU CA . 52179 1 143 . 1 . 1 52 52 LEU N N 15 118.901 0.3 . 1 . . . . . 52 LEU N . 52179 1 144 . 1 . 1 53 53 LYS H H 1 7.404 0.020 . 1 . . . . . 53 LYS H . 52179 1 145 . 1 . 1 53 53 LYS C C 13 175.000 0.3 . 1 . . . . . 53 LYS C . 52179 1 146 . 1 . 1 53 53 LYS CA C 13 57.839 0.3 . 1 . . . . . 53 LYS CA . 52179 1 147 . 1 . 1 53 53 LYS N N 15 123.223 0.3 . 1 . . . . . 53 LYS N . 52179 1 148 . 1 . 1 54 54 SER H H 1 8.364 0.020 . 1 . . . . . 54 SER H . 52179 1 149 . 1 . 1 54 54 SER N N 15 112.423 0.3 . 1 . . . . . 54 SER N . 52179 1 150 . 1 . 1 58 58 ASN H H 1 7.870 0.020 . 1 . . . . . 58 ASN H . 52179 1 151 . 1 . 1 58 58 ASN C C 13 174.091 0.3 . 1 . . . . . 58 ASN C . 52179 1 152 . 1 . 1 58 58 ASN CA C 13 50.370 0.3 . 1 . . . . . 58 ASN CA . 52179 1 153 . 1 . 1 58 58 ASN N N 15 121.429 0.3 . 1 . . . . . 58 ASN N . 52179 1 154 . 1 . 1 59 59 VAL H H 1 8.241 0.020 . 1 . . . . . 59 VAL H . 52179 1 155 . 1 . 1 59 59 VAL C C 13 174.593 0.3 . 1 . . . . . 59 VAL C . 52179 1 156 . 1 . 1 59 59 VAL CA C 13 62.156 0.3 . 1 . . . . . 59 VAL CA . 52179 1 157 . 1 . 1 59 59 VAL N N 15 121.967 0.3 . 1 . . . . . 59 VAL N . 52179 1 158 . 1 . 1 60 60 ASN H H 1 8.202 0.020 . 1 . . . . . 60 ASN H . 52179 1 159 . 1 . 1 60 60 ASN C C 13 175.515 0.3 . 1 . . . . . 60 ASN C . 52179 1 160 . 1 . 1 60 60 ASN CA C 13 54.073 0.3 . 1 . . . . . 60 ASN CA . 52179 1 161 . 1 . 1 60 60 ASN N N 15 121.082 0.3 . 1 . . . . . 60 ASN N . 52179 1 162 . 1 . 1 61 61 VAL H H 1 7.638 0.020 . 1 . . . . . 61 VAL H . 52179 1 163 . 1 . 1 61 61 VAL C C 13 173.451 0.3 . 1 . . . . . 61 VAL C . 52179 1 164 . 1 . 1 61 61 VAL CA C 13 63.074 0.3 . 1 . . . . . 61 VAL CA . 52179 1 165 . 1 . 1 61 61 VAL N N 15 116.050 0.3 . 1 . . . . . 61 VAL N . 52179 1 166 . 1 . 1 65 65 ASP H H 1 8.330 0.020 . 1 . . . . . 65 ASP H . 52179 1 167 . 1 . 1 65 65 ASP C C 13 176.286 0.3 . 1 . . . . . 65 ASP C . 52179 1 168 . 1 . 1 65 65 ASP CA C 13 55.129 0.3 . 1 . . . . . 65 ASP CA . 52179 1 169 . 1 . 1 65 65 ASP N N 15 118.943 0.3 . 1 . . . . . 65 ASP N . 52179 1 170 . 1 . 1 66 66 THR H H 1 7.660 0.020 . 1 . . . . . 66 THR H . 52179 1 171 . 1 . 1 66 66 THR C C 13 174.893 0.3 . 1 . . . . . 66 THR C . 52179 1 172 . 1 . 1 66 66 THR CA C 13 62.339 0.3 . 1 . . . . . 66 THR CA . 52179 1 173 . 1 . 1 66 66 THR N N 15 111.814 0.3 . 1 . . . . . 66 THR N . 52179 1 174 . 1 . 1 67 67 ALA H H 1 8.021 0.020 . 1 . . . . . 67 ALA H . 52179 1 175 . 1 . 1 67 67 ALA C C 13 174.982 0.3 . 1 . . . . . 67 ALA C . 52179 1 176 . 1 . 1 67 67 ALA CA C 13 52.787 0.3 . 1 . . . . . 67 ALA CA . 52179 1 177 . 1 . 1 67 67 ALA N N 15 125.811 0.3 . 1 . . . . . 67 ALA N . 52179 1 178 . 1 . 1 68 68 ARG H H 1 8.467 0.020 . 1 . . . . . 68 ARG H . 52179 1 179 . 1 . 1 68 68 ARG C C 13 175.187 0.3 . 1 . . . . . 68 ARG C . 52179 1 180 . 1 . 1 68 68 ARG CA C 13 56.828 0.3 . 1 . . . . . 68 ARG CA . 52179 1 181 . 1 . 1 68 68 ARG N N 15 120.339 0.3 . 1 . . . . . 68 ARG N . 52179 1 182 . 1 . 1 69 69 THR H H 1 7.764 0.020 . 1 . . . . . 69 THR H . 52179 1 183 . 1 . 1 69 69 THR C C 13 173.929 0.3 . 1 . . . . . 69 THR C . 52179 1 184 . 1 . 1 69 69 THR CA C 13 63.809 0.3 . 1 . . . . . 69 THR CA . 52179 1 185 . 1 . 1 69 69 THR N N 15 115.956 0.3 . 1 . . . . . 69 THR N . 52179 1 186 . 1 . 1 70 70 LEU H H 1 7.585 0.020 . 1 . . . . . 70 LEU H . 52179 1 187 . 1 . 1 70 70 LEU C C 13 174.765 0.3 . 1 . . . . . 70 LEU C . 52179 1 188 . 1 . 1 70 70 LEU CA C 13 55.244 0.3 . 1 . . . . . 70 LEU CA . 52179 1 189 . 1 . 1 70 70 LEU N N 15 122.562 0.3 . 1 . . . . . 70 LEU N . 52179 1 190 . 1 . 1 71 71 PHE H H 1 8.673 0.020 . 1 . . . . . 71 PHE H . 52179 1 191 . 1 . 1 71 71 PHE C C 13 173.521 0.3 . 1 . . . . . 71 PHE C . 52179 1 192 . 1 . 1 71 71 PHE CA C 13 59.400 0.3 . 1 . . . . . 71 PHE CA . 52179 1 193 . 1 . 1 71 71 PHE N N 15 119.249 0.3 . 1 . . . . . 71 PHE N . 52179 1 194 . 1 . 1 72 72 ASN H H 1 8.398 0.020 . 1 . . . . . 72 ASN H . 52179 1 195 . 1 . 1 72 72 ASN C C 13 174.827 0.3 . 1 . . . . . 72 ASN C . 52179 1 196 . 1 . 1 72 72 ASN CA C 13 53.567 0.3 . 1 . . . . . 72 ASN CA . 52179 1 197 . 1 . 1 72 72 ASN N N 15 117.241 0.3 . 1 . . . . . 72 ASN N . 52179 1 198 . 1 . 1 73 73 GLN H H 1 7.816 0.020 . 1 . . . . . 73 GLN H . 52179 1 199 . 1 . 1 73 73 GLN C C 13 176.587 0.3 . 1 . . . . . 73 GLN C . 52179 1 200 . 1 . 1 73 73 GLN CA C 13 56.415 0.3 . 1 . . . . . 73 GLN CA . 52179 1 201 . 1 . 1 73 73 GLN N N 15 119.869 0.3 . 1 . . . . . 73 GLN N . 52179 1 202 . 1 . 1 74 74 VAL H H 1 8.179 0.020 . 1 . . . . . 74 VAL H . 52179 1 203 . 1 . 1 74 74 VAL C C 13 176.264 0.3 . 1 . . . . . 74 VAL C . 52179 1 204 . 1 . 1 74 74 VAL N N 15 119.875 0.3 . 1 . . . . . 74 VAL N . 52179 1 205 . 1 . 1 75 75 MET H H 1 8.145 0.020 . 1 . . . . . 75 MET H . 52179 1 206 . 1 . 1 75 75 MET C C 13 176.221 0.3 . 1 . . . . . 75 MET C . 52179 1 207 . 1 . 1 75 75 MET CA C 13 53.912 0.3 . 1 . . . . . 75 MET CA . 52179 1 208 . 1 . 1 75 75 MET N N 15 118.567 0.3 . 1 . . . . . 75 MET N . 52179 1 209 . 1 . 1 76 76 GLU H H 1 7.977 0.020 . 1 . . . . . 76 GLU H . 52179 1 210 . 1 . 1 76 76 GLU C C 13 176.657 0.3 . 1 . . . . . 76 GLU C . 52179 1 211 . 1 . 1 76 76 GLU CA C 13 56.966 0.3 . 1 . . . . . 76 GLU CA . 52179 1 212 . 1 . 1 76 76 GLU N N 15 119.863 0.3 . 1 . . . . . 76 GLU N . 52179 1 213 . 1 . 1 77 77 LYS H H 1 6.777 0.020 . 1 . . . . . 77 LYS H . 52179 1 214 . 1 . 1 77 77 LYS C C 13 176.487 0.3 . 1 . . . . . 77 LYS C . 52179 1 215 . 1 . 1 77 77 LYS CA C 13 55.267 0.3 . 1 . . . . . 77 LYS CA . 52179 1 216 . 1 . 1 77 77 LYS N N 15 117.605 0.3 . 1 . . . . . 77 LYS N . 52179 1 217 . 1 . 1 78 78 GLU H H 1 7.989 0.020 . 1 . . . . . 78 GLU H . 52179 1 218 . 1 . 1 78 78 GLU C C 13 174.720 0.3 . 1 . . . . . 78 GLU C . 52179 1 219 . 1 . 1 78 78 GLU CA C 13 55.726 0.3 . 1 . . . . . 78 GLU CA . 52179 1 220 . 1 . 1 78 78 GLU N N 15 120.634 0.3 . 1 . . . . . 78 GLU N . 52179 1 221 . 1 . 1 79 79 PHE H H 1 7.469 0.020 . 1 . . . . . 79 PHE H . 52179 1 222 . 1 . 1 79 79 PHE C C 13 174.551 0.3 . 1 . . . . . 79 PHE C . 52179 1 223 . 1 . 1 79 79 PHE N N 15 112.385 0.3 . 1 . . . . . 79 PHE N . 52179 1 224 . 1 . 1 80 80 GLU H H 1 7.237 0.020 . 1 . . . . . 80 GLU H . 52179 1 225 . 1 . 1 80 80 GLU C C 13 173.993 0.3 . 1 . . . . . 80 GLU C . 52179 1 226 . 1 . 1 80 80 GLU CA C 13 56.966 0.3 . 1 . . . . . 80 GLU CA . 52179 1 227 . 1 . 1 80 80 GLU N N 15 124.418 0.3 . 1 . . . . . 80 GLU N . 52179 1 228 . 1 . 1 81 81 ASP H H 1 8.072 0.020 . 1 . . . . . 81 ASP H . 52179 1 229 . 1 . 1 81 81 ASP C C 13 174.988 0.3 . 1 . . . . . 81 ASP C . 52179 1 230 . 1 . 1 81 81 ASP CA C 13 51.455 0.3 . 1 . . . . . 81 ASP CA . 52179 1 231 . 1 . 1 81 81 ASP N N 15 117.677 0.3 . 1 . . . . . 81 ASP N . 52179 1 232 . 1 . 1 82 82 GLY H H 1 7.984 0.020 . 1 . . . . . 82 GLY H . 52179 1 233 . 1 . 1 82 82 GLY C C 13 171.550 0.3 . 1 . . . . . 82 GLY C . 52179 1 234 . 1 . 1 82 82 GLY CA C 13 43.096 0.3 . 1 . . . . . 82 GLY CA . 52179 1 235 . 1 . 1 82 82 GLY N N 15 108.472 0.3 . 1 . . . . . 82 GLY N . 52179 1 236 . 1 . 1 83 83 ILE H H 1 7.884 0.020 . 1 . . . . . 83 ILE H . 52179 1 237 . 1 . 1 83 83 ILE C C 13 172.043 0.3 . 1 . . . . . 83 ILE C . 52179 1 238 . 1 . 1 83 83 ILE CA C 13 58.527 0.3 . 1 . . . . . 83 ILE CA . 52179 1 239 . 1 . 1 83 83 ILE N N 15 123.589 0.3 . 1 . . . . . 83 ILE N . 52179 1 240 . 1 . 1 84 84 ILE H H 1 7.807 0.020 . 1 . . . . . 84 ILE H . 52179 1 241 . 1 . 1 84 84 ILE C C 13 170.414 0.3 . 1 . . . . . 84 ILE C . 52179 1 242 . 1 . 1 84 84 ILE CA C 13 58.256 0.3 . 1 . . . . . 84 ILE CA . 52179 1 243 . 1 . 1 84 84 ILE N N 15 126.007 0.3 . 1 . . . . . 84 ILE N . 52179 1 244 . 1 . 1 85 85 ASN H H 1 6.066 0.020 . 1 . . . . . 85 ASN H . 52179 1 245 . 1 . 1 85 85 ASN C C 13 172.407 0.3 . 1 . . . . . 85 ASN C . 52179 1 246 . 1 . 1 85 85 ASN CA C 13 48.561 0.3 . 1 . . . . . 85 ASN CA . 52179 1 247 . 1 . 1 85 85 ASN N N 15 115.991 0.3 . 1 . . . . . 85 ASN N . 52179 1 248 . 1 . 1 87 87 GLY H H 1 8.584 0.020 . 1 . . . . . 87 GLY H . 52179 1 249 . 1 . 1 87 87 GLY C C 13 174.596 0.3 . 1 . . . . . 87 GLY C . 52179 1 250 . 1 . 1 87 87 GLY CA C 13 44.750 0.3 . 1 . . . . . 87 GLY CA . 52179 1 251 . 1 . 1 87 87 GLY N N 15 107.992 0.3 . 1 . . . . . 87 GLY N . 52179 1 252 . 1 . 1 88 88 ARG H H 1 8.022 0.020 . 1 . . . . . 88 ARG H . 52179 1 253 . 1 . 1 88 88 ARG C C 13 175.729 0.3 . 1 . . . . . 88 ARG C . 52179 1 254 . 1 . 1 88 88 ARG CA C 13 56.507 0.3 . 1 . . . . . 88 ARG CA . 52179 1 255 . 1 . 1 88 88 ARG N N 15 122.725 0.3 . 1 . . . . . 88 ARG N . 52179 1 256 . 1 . 1 89 89 ILE H H 1 7.448 0.020 . 1 . . . . . 89 ILE H . 52179 1 257 . 1 . 1 89 89 ILE C C 13 175.789 0.3 . 1 . . . . . 89 ILE C . 52179 1 258 . 1 . 1 89 89 ILE CA C 13 62.753 0.3 . 1 . . . . . 89 ILE CA . 52179 1 259 . 1 . 1 89 89 ILE N N 15 120.300 0.3 . 1 . . . . . 89 ILE N . 52179 1 260 . 1 . 1 90 90 VAL H H 1 8.646 0.020 . 1 . . . . . 90 VAL H . 52179 1 261 . 1 . 1 90 90 VAL C C 13 175.558 0.3 . 1 . . . . . 90 VAL C . 52179 1 262 . 1 . 1 90 90 VAL CA C 13 65.324 0.3 . 1 . . . . . 90 VAL CA . 52179 1 263 . 1 . 1 90 90 VAL N N 15 120.191 0.3 . 1 . . . . . 90 VAL N . 52179 1 264 . 1 . 1 91 91 THR H H 1 7.818 0.020 . 1 . . . . . 91 THR H . 52179 1 265 . 1 . 1 91 91 THR CA C 13 64.590 0.3 . 1 . . . . . 91 THR CA . 52179 1 266 . 1 . 1 91 91 THR N N 15 115.956 0.3 . 1 . . . . . 91 THR N . 52179 1 267 . 1 . 1 92 92 ILE H H 1 7.606 0.020 . 1 . . . . . 92 ILE H . 52179 1 268 . 1 . 1 92 92 ILE C C 13 175.429 0.3 . 1 . . . . . 92 ILE C . 52179 1 269 . 1 . 1 92 92 ILE CA C 13 63.947 0.3 . 1 . . . . . 92 ILE CA . 52179 1 270 . 1 . 1 92 92 ILE N N 15 122.210 0.3 . 1 . . . . . 92 ILE N . 52179 1 271 . 1 . 1 93 93 PHE H H 1 6.985 0.020 . 1 . . . . . 93 PHE H . 52179 1 272 . 1 . 1 93 93 PHE C C 13 174.400 0.3 . 1 . . . . . 93 PHE C . 52179 1 273 . 1 . 1 93 93 PHE CA C 13 59.308 0.3 . 1 . . . . . 93 PHE CA . 52179 1 274 . 1 . 1 93 93 PHE N N 15 117.089 0.3 . 1 . . . . . 93 PHE N . 52179 1 275 . 1 . 1 94 94 ALA H H 1 8.415 0.020 . 1 . . . . . 94 ALA H . 52179 1 276 . 1 . 1 94 94 ALA C C 13 178.344 0.3 . 1 . . . . . 94 ALA C . 52179 1 277 . 1 . 1 94 94 ALA CA C 13 52.006 0.3 . 1 . . . . . 94 ALA CA . 52179 1 278 . 1 . 1 94 94 ALA N N 15 119.946 0.3 . 1 . . . . . 94 ALA N . 52179 1 279 . 1 . 1 95 95 PHE H H 1 8.928 0.020 . 1 . . . . . 95 PHE H . 52179 1 280 . 1 . 1 95 95 PHE C C 13 174.122 0.3 . 1 . . . . . 95 PHE C . 52179 1 281 . 1 . 1 95 95 PHE CA C 13 58.436 0.3 . 1 . . . . . 95 PHE CA . 52179 1 282 . 1 . 1 95 95 PHE N N 15 118.787 0.3 . 1 . . . . . 95 PHE N . 52179 1 283 . 1 . 1 96 96 GLU H H 1 8.394 0.020 . 1 . . . . . 96 GLU H . 52179 1 284 . 1 . 1 96 96 GLU C C 13 174.936 0.3 . 1 . . . . . 96 GLU C . 52179 1 285 . 1 . 1 96 96 GLU CA C 13 57.561 0.3 . 1 . . . . . 96 GLU CA . 52179 1 286 . 1 . 1 96 96 GLU N N 15 121.543 0.3 . 1 . . . . . 96 GLU N . 52179 1 287 . 1 . 1 97 97 GLY H H 1 7.942 0.020 . 1 . . . . . 97 GLY H . 52179 1 288 . 1 . 1 97 97 GLY C C 13 172.407 0.3 . 1 . . . . . 97 GLY C . 52179 1 289 . 1 . 1 97 97 GLY CA C 13 45.117 0.3 . 1 . . . . . 97 GLY CA . 52179 1 290 . 1 . 1 97 97 GLY N N 15 105.038 0.3 . 1 . . . . . 97 GLY N . 52179 1 291 . 1 . 1 98 98 ILE H H 1 7.473 0.020 . 1 . . . . . 98 ILE H . 52179 1 292 . 1 . 1 98 98 ILE C C 13 175.515 0.3 . 1 . . . . . 98 ILE C . 52179 1 293 . 1 . 1 98 98 ILE CA C 13 62.385 0.3 . 1 . . . . . 98 ILE CA . 52179 1 294 . 1 . 1 98 98 ILE N N 15 123.336 0.3 . 1 . . . . . 98 ILE N . 52179 1 295 . 1 . 1 99 99 LEU H H 1 8.240 0.020 . 1 . . . . . 99 LEU H . 52179 1 296 . 1 . 1 99 99 LEU C C 13 175.681 0.3 . 1 . . . . . 99 LEU C . 52179 1 297 . 1 . 1 99 99 LEU CA C 13 55.221 0.3 . 1 . . . . . 99 LEU CA . 52179 1 298 . 1 . 1 99 99 LEU N N 15 120.143 0.3 . 1 . . . . . 99 LEU N . 52179 1 299 . 1 . 1 100 100 ILE H H 1 7.875 0.020 . 1 . . . . . 100 ILE H . 52179 1 300 . 1 . 1 100 100 ILE C C 13 174.108 0.3 . 1 . . . . . 100 ILE C . 52179 1 301 . 1 . 1 100 100 ILE CA C 13 60.732 0.3 . 1 . . . . . 100 ILE CA . 52179 1 302 . 1 . 1 100 100 ILE N N 15 117.574 0.3 . 1 . . . . . 100 ILE N . 52179 1 303 . 1 . 1 101 101 LYS H H 1 7.565 0.020 . 1 . . . . . 101 LYS H . 52179 1 304 . 1 . 1 101 101 LYS C C 13 176.601 0.3 . 1 . . . . . 101 LYS C . 52179 1 305 . 1 . 1 101 101 LYS CA C 13 57.150 0.3 . 1 . . . . . 101 LYS CA . 52179 1 306 . 1 . 1 101 101 LYS N N 15 119.755 0.3 . 1 . . . . . 101 LYS N . 52179 1 307 . 1 . 1 102 102 LYS H H 1 7.714 0.020 . 1 . . . . . 102 LYS H . 52179 1 308 . 1 . 1 102 102 LYS C C 13 176.179 0.3 . 1 . . . . . 102 LYS C . 52179 1 309 . 1 . 1 102 102 LYS CA C 13 56.323 0.3 . 1 . . . . . 102 LYS CA . 52179 1 310 . 1 . 1 102 102 LYS N N 15 119.260 0.3 . 1 . . . . . 102 LYS N . 52179 1 311 . 1 . 1 103 103 LEU H H 1 7.870 0.020 . 1 . . . . . 103 LEU H . 52179 1 312 . 1 . 1 103 103 LEU CA C 13 55.013 0.3 . 1 . . . . . 103 LEU CA . 52179 1 313 . 1 . 1 103 103 LEU N N 15 121.683 0.3 . 1 . . . . . 103 LEU N . 52179 1 314 . 1 . 1 104 104 LEU H H 1 8.114 0.020 . 1 . . . . . 104 LEU H . 52179 1 315 . 1 . 1 104 104 LEU C C 13 176.554 0.3 . 1 . . . . . 104 LEU C . 52179 1 316 . 1 . 1 104 104 LEU CA C 13 54.267 0.3 . 1 . . . . . 104 LEU CA . 52179 1 317 . 1 . 1 104 104 LEU N N 15 118.582 0.3 . 1 . . . . . 104 LEU N . 52179 1 318 . 1 . 1 105 105 ARG H H 1 7.397 0.020 . 1 . . . . . 105 ARG H . 52179 1 319 . 1 . 1 105 105 ARG C C 13 174.636 0.3 . 1 . . . . . 105 ARG C . 52179 1 320 . 1 . 1 105 105 ARG CA C 13 54.624 0.3 . 1 . . . . . 105 ARG CA . 52179 1 321 . 1 . 1 105 105 ARG N N 15 117.795 0.3 . 1 . . . . . 105 ARG N . 52179 1 322 . 1 . 1 106 106 GLN H H 1 7.578 0.020 . 1 . . . . . 106 GLN H . 52179 1 323 . 1 . 1 106 106 GLN C C 13 173.075 0.3 . 1 . . . . . 106 GLN C . 52179 1 324 . 1 . 1 106 106 GLN CA C 13 53.255 0.3 . 1 . . . . . 106 GLN CA . 52179 1 325 . 1 . 1 106 106 GLN N N 15 117.438 0.3 . 1 . . . . . 106 GLN N . 52179 1 326 . 1 . 1 107 107 GLN H H 1 8.078 0.020 . 1 . . . . . 107 GLN H . 52179 1 327 . 1 . 1 107 107 GLN C C 13 174.394 0.3 . 1 . . . . . 107 GLN C . 52179 1 328 . 1 . 1 107 107 GLN N N 15 118.752 0.3 . 1 . . . . . 107 GLN N . 52179 1 329 . 1 . 1 109 109 ALA H H 1 8.182 0.020 . 1 . . . . . 109 ALA H . 52179 1 330 . 1 . 1 109 109 ALA C C 13 172.107 0.3 . 1 . . . . . 109 ALA C . 52179 1 331 . 1 . 1 109 109 ALA CA C 13 47.367 0.3 . 1 . . . . . 109 ALA CA . 52179 1 332 . 1 . 1 109 109 ALA N N 15 127.922 0.3 . 1 . . . . . 109 ALA N . 52179 1 333 . 1 . 1 118 118 ILE H H 1 7.577 0.020 . 1 . . . . . 118 ILE H . 52179 1 334 . 1 . 1 118 118 ILE C C 13 173.420 0.3 . 1 . . . . . 118 ILE C . 52179 1 335 . 1 . 1 118 118 ILE CA C 13 60.594 0.3 . 1 . . . . . 118 ILE CA . 52179 1 336 . 1 . 1 118 118 ILE N N 15 119.421 0.3 . 1 . . . . . 118 ILE N . 52179 1 337 . 1 . 1 119 119 SER H H 1 7.276 0.020 . 1 . . . . . 119 SER H . 52179 1 338 . 1 . 1 119 119 SER C C 13 172.707 0.3 . 1 . . . . . 119 SER C . 52179 1 339 . 1 . 1 119 119 SER CA C 13 59.170 0.3 . 1 . . . . . 119 SER CA . 52179 1 340 . 1 . 1 119 119 SER N N 15 113.211 0.3 . 1 . . . . . 119 SER N . 52179 1 341 . 1 . 1 120 120 TYR H H 1 7.782 0.020 . 1 . . . . . 120 TYR H . 52179 1 342 . 1 . 1 120 120 TYR C C 13 174.425 0.3 . 1 . . . . . 120 TYR C . 52179 1 343 . 1 . 1 120 120 TYR CA C 13 60.456 0.3 . 1 . . . . . 120 TYR CA . 52179 1 344 . 1 . 1 120 120 TYR N N 15 120.787 0.3 . 1 . . . . . 120 TYR N . 52179 1 345 . 1 . 1 121 121 PHE H H 1 7.781 0.020 . 1 . . . . . 121 PHE H . 52179 1 346 . 1 . 1 121 121 PHE C C 13 177.080 0.3 . 1 . . . . . 121 PHE C . 52179 1 347 . 1 . 1 121 121 PHE CA C 13 56.828 0.3 . 1 . . . . . 121 PHE CA . 52179 1 348 . 1 . 1 121 121 PHE N N 15 116.615 0.3 . 1 . . . . . 121 PHE N . 52179 1 349 . 1 . 1 122 122 VAL H H 1 7.752 0.020 . 1 . . . . . 122 VAL H . 52179 1 350 . 1 . 1 122 122 VAL C C 13 174.250 0.3 . 1 . . . . . 122 VAL C . 52179 1 351 . 1 . 1 122 122 VAL CA C 13 64.039 0.3 . 1 . . . . . 122 VAL CA . 52179 1 352 . 1 . 1 122 122 VAL N N 15 128.513 0.3 . 1 . . . . . 122 VAL N . 52179 1 353 . 1 . 1 123 123 ALA H H 1 7.895 0.020 . 1 . . . . . 123 ALA H . 52179 1 354 . 1 . 1 123 123 ALA C C 13 176.565 0.3 . 1 . . . . . 123 ALA C . 52179 1 355 . 1 . 1 123 123 ALA CA C 13 52.557 0.3 . 1 . . . . . 123 ALA CA . 52179 1 356 . 1 . 1 123 123 ALA N N 15 122.193 0.3 . 1 . . . . . 123 ALA N . 52179 1 357 . 1 . 1 124 124 GLU H H 1 8.714 0.020 . 1 . . . . . 124 GLU H . 52179 1 358 . 1 . 1 124 124 GLU C C 13 174.958 0.3 . 1 . . . . . 124 GLU C . 52179 1 359 . 1 . 1 124 124 GLU CA C 13 57.609 0.3 . 1 . . . . . 124 GLU CA . 52179 1 360 . 1 . 1 124 124 GLU N N 15 118.670 0.3 . 1 . . . . . 124 GLU N . 52179 1 361 . 1 . 1 125 125 PHE H H 1 7.819 0.020 . 1 . . . . . 125 PHE H . 52179 1 362 . 1 . 1 125 125 PHE C C 13 176.493 0.3 . 1 . . . . . 125 PHE C . 52179 1 363 . 1 . 1 125 125 PHE CA C 13 59.676 0.3 . 1 . . . . . 125 PHE CA . 52179 1 364 . 1 . 1 125 125 PHE N N 15 120.433 0.3 . 1 . . . . . 125 PHE N . 52179 1 365 . 1 . 1 126 126 ILE H H 1 8.501 0.020 . 1 . . . . . 126 ILE H . 52179 1 366 . 1 . 1 126 126 ILE C C 13 177.058 0.3 . 1 . . . . . 126 ILE C . 52179 1 367 . 1 . 1 126 126 ILE CA C 13 63.258 0.3 . 1 . . . . . 126 ILE CA . 52179 1 368 . 1 . 1 126 126 ILE N N 15 120.336 0.3 . 1 . . . . . 126 ILE N . 52179 1 369 . 1 . 1 127 127 MET H H 1 8.956 0.020 . 1 . . . . . 127 MET H . 52179 1 370 . 1 . 1 127 127 MET C C 13 175.665 0.3 . 1 . . . . . 127 MET C . 52179 1 371 . 1 . 1 127 127 MET CA C 13 56.185 0.3 . 1 . . . . . 127 MET CA . 52179 1 372 . 1 . 1 127 127 MET N N 15 122.121 0.3 . 1 . . . . . 127 MET N . 52179 1 373 . 1 . 1 128 128 ASN H H 1 8.574 0.020 . 1 . . . . . 128 ASN H . 52179 1 374 . 1 . 1 128 128 ASN C C 13 174.250 0.3 . 1 . . . . . 128 ASN C . 52179 1 375 . 1 . 1 128 128 ASN CA C 13 53.016 0.3 . 1 . . . . . 128 ASN CA . 52179 1 376 . 1 . 1 128 128 ASN N N 15 116.965 0.3 . 1 . . . . . 128 ASN N . 52179 1 377 . 1 . 1 129 129 ASN H H 1 7.805 0.020 . 1 . . . . . 129 ASN H . 52179 1 378 . 1 . 1 129 129 ASN C C 13 173.114 0.3 . 1 . . . . . 129 ASN C . 52179 1 379 . 1 . 1 129 129 ASN CA C 13 52.281 0.3 . 1 . . . . . 129 ASN CA . 52179 1 380 . 1 . 1 129 129 ASN N N 15 113.691 0.3 . 1 . . . . . 129 ASN N . 52179 1 381 . 1 . 1 130 130 THR H H 1 7.663 0.020 . 1 . . . . . 130 THR H . 52179 1 382 . 1 . 1 130 130 THR C C 13 171.892 0.3 . 1 . . . . . 130 THR C . 52179 1 383 . 1 . 1 130 130 THR CA C 13 59.033 0.3 . 1 . . . . . 130 THR CA . 52179 1 384 . 1 . 1 130 130 THR N N 15 107.704 0.3 . 1 . . . . . 130 THR N . 52179 1 385 . 1 . 1 131 131 GLY H H 1 7.539 0.020 . 1 . . . . . 131 GLY H . 52179 1 386 . 1 . 1 131 131 GLY C C 13 173.281 0.3 . 1 . . . . . 131 GLY C . 52179 1 387 . 1 . 1 131 131 GLY CA C 13 45.484 0.3 . 1 . . . . . 131 GLY CA . 52179 1 388 . 1 . 1 131 131 GLY N N 15 112.066 0.3 . 1 . . . . . 131 GLY N . 52179 1 389 . 1 . 1 132 132 GLU H H 1 8.270 0.020 . 1 . . . . . 132 GLU H . 52179 1 390 . 1 . 1 132 132 GLU C C 13 174.808 0.3 . 1 . . . . . 132 GLU C . 52179 1 391 . 1 . 1 132 132 GLU CA C 13 56.093 0.3 . 1 . . . . . 132 GLU CA . 52179 1 392 . 1 . 1 132 132 GLU N N 15 123.013 0.3 . 1 . . . . . 132 GLU N . 52179 1 393 . 1 . 1 133 133 TRP H H 1 7.843 0.020 . 1 . . . . . 133 TRP H . 52179 1 394 . 1 . 1 133 133 TRP C C 13 177.251 0.3 . 1 . . . . . 133 TRP C . 52179 1 395 . 1 . 1 133 133 TRP CA C 13 60.135 0.3 . 1 . . . . . 133 TRP CA . 52179 1 396 . 1 . 1 133 133 TRP N N 15 122.496 0.3 . 1 . . . . . 133 TRP N . 52179 1 397 . 1 . 1 134 134 ILE H H 1 8.596 0.020 . 1 . . . . . 134 ILE H . 52179 1 398 . 1 . 1 134 134 ILE C C 13 175.965 0.3 . 1 . . . . . 134 ILE C . 52179 1 399 . 1 . 1 134 134 ILE CA C 13 63.861 0.3 . 1 . . . . . 134 ILE CA . 52179 1 400 . 1 . 1 134 134 ILE N N 15 121.129 0.3 . 1 . . . . . 134 ILE N . 52179 1 401 . 1 . 1 135 135 ARG H H 1 7.580 0.020 . 1 . . . . . 135 ARG H . 52179 1 402 . 1 . 1 135 135 ARG C C 13 176.978 0.3 . 1 . . . . . 135 ARG C . 52179 1 403 . 1 . 1 135 135 ARG CA C 13 56.639 0.3 . 1 . . . . . 135 ARG CA . 52179 1 404 . 1 . 1 135 135 ARG N N 15 119.525 0.3 . 1 . . . . . 135 ARG N . 52179 1 405 . 1 . 1 136 136 GLN H H 1 7.735 0.020 . 1 . . . . . 136 GLN H . 52179 1 406 . 1 . 1 136 136 GLN C C 13 173.708 0.3 . 1 . . . . . 136 GLN C . 52179 1 407 . 1 . 1 136 136 GLN CA C 13 54.344 0.3 . 1 . . . . . 136 GLN CA . 52179 1 408 . 1 . 1 136 136 GLN N N 15 117.836 0.3 . 1 . . . . . 136 GLN N . 52179 1 409 . 1 . 1 137 137 ASN H H 1 7.106 0.020 . 1 . . . . . 137 ASN H . 52179 1 410 . 1 . 1 137 137 ASN C C 13 171.228 0.3 . 1 . . . . . 137 ASN C . 52179 1 411 . 1 . 1 137 137 ASN N N 15 118.658 0.3 . 1 . . . . . 137 ASN N . 52179 1 412 . 1 . 1 138 138 GLY H H 1 7.280 0.020 . 1 . . . . . 138 GLY H . 52179 1 413 . 1 . 1 138 138 GLY C C 13 172.255 0.3 . 1 . . . . . 138 GLY C . 52179 1 414 . 1 . 1 138 138 GLY CA C 13 43.096 0.3 . 1 . . . . . 138 GLY CA . 52179 1 415 . 1 . 1 138 138 GLY N N 15 105.852 0.3 . 1 . . . . . 138 GLY N . 52179 1 416 . 1 . 1 139 139 GLY H H 1 8.135 0.020 . 1 . . . . . 139 GLY H . 52179 1 417 . 1 . 1 139 139 GLY C C 13 170.521 0.3 . 1 . . . . . 139 GLY C . 52179 1 418 . 1 . 1 139 139 GLY CA C 13 41.902 0.3 . 1 . . . . . 139 GLY CA . 52179 1 419 . 1 . 1 139 139 GLY N N 15 108.153 0.3 . 1 . . . . . 139 GLY N . 52179 1 420 . 1 . 1 140 140 TRP H H 1 8.246 0.020 . 1 . . . . . 140 TRP H . 52179 1 421 . 1 . 1 140 140 TRP CA C 13 57.379 0.3 . 1 . . . . . 140 TRP CA . 52179 1 422 . 1 . 1 140 140 TRP N N 15 119.904 0.3 . 1 . . . . . 140 TRP N . 52179 1 423 . 1 . 1 141 141 GLU H H 1 8.535 0.020 . 1 . . . . . 141 GLU H . 52179 1 424 . 1 . 1 141 141 GLU C C 13 174.858 0.3 . 1 . . . . . 141 GLU C . 52179 1 425 . 1 . 1 141 141 GLU CA C 13 56.736 0.3 . 1 . . . . . 141 GLU CA . 52179 1 426 . 1 . 1 141 141 GLU N N 15 117.491 0.3 . 1 . . . . . 141 GLU N . 52179 1 427 . 1 . 1 143 143 GLY H H 1 6.764 0.020 . 1 . . . . . 143 GLY H . 52179 1 428 . 1 . 1 143 143 GLY C C 13 170.907 0.3 . 1 . . . . . 143 GLY C . 52179 1 429 . 1 . 1 143 143 GLY CA C 13 44.015 0.3 . 1 . . . . . 143 GLY CA . 52179 1 430 . 1 . 1 143 143 GLY N N 15 108.803 0.3 . 1 . . . . . 143 GLY N . 52179 1 431 . 1 . 1 144 144 PHE H H 1 7.215 0.020 . 1 . . . . . 144 PHE H . 52179 1 432 . 1 . 1 144 144 PHE C C 13 173.650 0.3 . 1 . . . . . 144 PHE C . 52179 1 433 . 1 . 1 144 144 PHE CA C 13 59.033 0.3 . 1 . . . . . 144 PHE CA . 52179 1 434 . 1 . 1 144 144 PHE N N 15 125.959 0.3 . 1 . . . . . 144 PHE N . 52179 1 435 . 1 . 1 145 145 VAL H H 1 8.092 0.020 . 1 . . . . . 145 VAL H . 52179 1 436 . 1 . 1 145 145 VAL C C 13 174.499 0.3 . 1 . . . . . 145 VAL C . 52179 1 437 . 1 . 1 145 145 VAL CA C 13 64.819 0.3 . 1 . . . . . 145 VAL CA . 52179 1 438 . 1 . 1 145 145 VAL N N 15 117.639 0.3 . 1 . . . . . 145 VAL N . 52179 1 439 . 1 . 1 146 146 LYS H H 1 6.411 0.020 . 1 . . . . . 146 LYS H . 52179 1 440 . 1 . 1 146 146 LYS C C 13 175.451 0.3 . 1 . . . . . 146 LYS C . 52179 1 441 . 1 . 1 146 146 LYS CA C 13 55.129 0.3 . 1 . . . . . 146 LYS CA . 52179 1 442 . 1 . 1 146 146 LYS N N 15 115.014 0.3 . 1 . . . . . 146 LYS N . 52179 1 443 . 1 . 1 147 147 LYS H H 1 7.012 0.020 . 1 . . . . . 147 LYS H . 52179 1 444 . 1 . 1 147 147 LYS C C 13 174.781 0.3 . 1 . . . . . 147 LYS C . 52179 1 445 . 1 . 1 147 147 LYS CA C 13 54.855 0.3 . 1 . . . . . 147 LYS CA . 52179 1 446 . 1 . 1 147 147 LYS N N 15 117.319 0.3 . 1 . . . . . 147 LYS N . 52179 1 447 . 1 . 1 148 148 PHE H H 1 7.112 0.020 . 1 . . . . . 148 PHE H . 52179 1 448 . 1 . 1 148 148 PHE C C 13 172.707 0.3 . 1 . . . . . 148 PHE C . 52179 1 449 . 1 . 1 148 148 PHE CA C 13 56.415 0.3 . 1 . . . . . 148 PHE CA . 52179 1 450 . 1 . 1 148 148 PHE N N 15 114.970 0.3 . 1 . . . . . 148 PHE N . 52179 1 451 . 1 . 1 149 149 GLU H H 1 8.018 0.020 . 1 . . . . . 149 GLU H . 52179 1 452 . 1 . 1 149 149 GLU C C 13 170.799 0.3 . 1 . . . . . 149 GLU C . 52179 1 453 . 1 . 1 149 149 GLU CA C 13 52.419 0.3 . 1 . . . . . 149 GLU CA . 52179 1 454 . 1 . 1 149 149 GLU N N 15 123.596 0.3 . 1 . . . . . 149 GLU N . 52179 1 stop_ save_