data_27530 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27530 _Entry.Title ; apoCaM bound to Cav1.2 IQ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-28 _Entry.Accession_date 2018-06-28 _Entry.Last_release_date 2018-06-29 _Entry.Original_release_date 2018-06-29 _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 Matthew Turner . L. . . 27530 2 James Ames . B. . . 27530 3 David Anderson . E. . . 27530 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of California, Davis' . 27530 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27530 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 115 27530 '1H chemical shifts' 115 27530 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 . . 2019-09-17 . original BMRB . 27530 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27530 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; ApoCaM bound to Cav1.2 IQ ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Turner . L. . . 27530 1 2 James Ames . B. . . 27530 1 3 David Anderson . E. . . 27530 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hippocampus 27530 1 'Voltage Gated' 27530 1 calmodulin 27530 1 cav1.2 27530 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27530 _Assembly.ID 1 _Assembly.Name apoCaM _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 apoCaM 1 $apoCaM A . yes native no no . . . 27530 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apoCaM _Entity.Sf_category entity _Entity.Sf_framecode apoCaM _Entity.Entry_ID 27530 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apoCaM _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 ; MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAK ; _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 149 _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 0 MET . 27530 1 2 1 ALA . 27530 1 3 2 ASP . 27530 1 4 3 GLN . 27530 1 5 4 LEU . 27530 1 6 5 THR . 27530 1 7 6 GLU . 27530 1 8 7 GLU . 27530 1 9 8 GLN . 27530 1 10 9 ILE . 27530 1 11 10 ALA . 27530 1 12 11 GLU . 27530 1 13 12 PHE . 27530 1 14 13 LYS . 27530 1 15 14 GLU . 27530 1 16 15 ALA . 27530 1 17 16 PHE . 27530 1 18 17 SER . 27530 1 19 18 LEU . 27530 1 20 19 PHE . 27530 1 21 20 ASP . 27530 1 22 21 LYS . 27530 1 23 22 ASP . 27530 1 24 23 GLY . 27530 1 25 24 ASP . 27530 1 26 25 GLY . 27530 1 27 26 THR . 27530 1 28 27 ILE . 27530 1 29 28 THR . 27530 1 30 29 THR . 27530 1 31 30 LYS . 27530 1 32 31 GLU . 27530 1 33 32 LEU . 27530 1 34 33 GLY . 27530 1 35 34 THR . 27530 1 36 35 VAL . 27530 1 37 36 MET . 27530 1 38 37 ARG . 27530 1 39 38 SER . 27530 1 40 39 LEU . 27530 1 41 40 GLY . 27530 1 42 41 GLN . 27530 1 43 42 ASN . 27530 1 44 43 PRO . 27530 1 45 44 THR . 27530 1 46 45 GLU . 27530 1 47 46 ALA . 27530 1 48 47 GLU . 27530 1 49 48 LEU . 27530 1 50 49 GLN . 27530 1 51 50 ASP . 27530 1 52 51 MET . 27530 1 53 52 ILE . 27530 1 54 53 ASN . 27530 1 55 54 GLU . 27530 1 56 55 VAL . 27530 1 57 56 ASP . 27530 1 58 57 ALA . 27530 1 59 58 ASP . 27530 1 60 59 GLY . 27530 1 61 60 ASN . 27530 1 62 61 GLY . 27530 1 63 62 THR . 27530 1 64 63 ILE . 27530 1 65 64 ASP . 27530 1 66 65 PHE . 27530 1 67 66 PRO . 27530 1 68 67 GLU . 27530 1 69 68 PHE . 27530 1 70 69 LEU . 27530 1 71 70 THR . 27530 1 72 71 MET . 27530 1 73 72 MET . 27530 1 74 73 ALA . 27530 1 75 74 ARG . 27530 1 76 75 LYS . 27530 1 77 76 MET . 27530 1 78 77 LYS . 27530 1 79 78 ASP . 27530 1 80 79 THR . 27530 1 81 80 ASP . 27530 1 82 81 SER . 27530 1 83 82 GLU . 27530 1 84 83 GLU . 27530 1 85 84 GLU . 27530 1 86 85 ILE . 27530 1 87 86 ARG . 27530 1 88 87 GLU . 27530 1 89 88 ALA . 27530 1 90 89 PHE . 27530 1 91 90 ARG . 27530 1 92 91 VAL . 27530 1 93 92 PHE . 27530 1 94 93 ASP . 27530 1 95 94 LYS . 27530 1 96 95 ASP . 27530 1 97 96 GLY . 27530 1 98 97 ASN . 27530 1 99 98 GLY . 27530 1 100 99 TYR . 27530 1 101 100 ILE . 27530 1 102 101 SER . 27530 1 103 102 ALA . 27530 1 104 103 ALA . 27530 1 105 104 GLU . 27530 1 106 105 LEU . 27530 1 107 106 ARG . 27530 1 108 107 HIS . 27530 1 109 108 VAL . 27530 1 110 109 MET . 27530 1 111 110 THR . 27530 1 112 111 ASN . 27530 1 113 112 LEU . 27530 1 114 113 GLY . 27530 1 115 114 GLU . 27530 1 116 115 LYS . 27530 1 117 116 LEU . 27530 1 118 117 THR . 27530 1 119 118 ASP . 27530 1 120 119 GLU . 27530 1 121 120 GLU . 27530 1 122 121 VAL . 27530 1 123 122 ASP . 27530 1 124 123 GLU . 27530 1 125 124 MET . 27530 1 126 125 ILE . 27530 1 127 126 ARG . 27530 1 128 127 GLU . 27530 1 129 128 ALA . 27530 1 130 129 ASP . 27530 1 131 130 ILE . 27530 1 132 131 ASP . 27530 1 133 132 GLY . 27530 1 134 133 ASP . 27530 1 135 134 GLY . 27530 1 136 135 GLN . 27530 1 137 136 VAL . 27530 1 138 137 ASN . 27530 1 139 138 TYR . 27530 1 140 139 GLU . 27530 1 141 140 GLU . 27530 1 142 141 PHE . 27530 1 143 142 VAL . 27530 1 144 143 GLN . 27530 1 145 144 MET . 27530 1 146 145 MET . 27530 1 147 146 THR . 27530 1 148 147 ALA . 27530 1 149 148 LYS . 27530 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 27530 1 . ALA 2 2 27530 1 . ASP 3 3 27530 1 . GLN 4 4 27530 1 . LEU 5 5 27530 1 . THR 6 6 27530 1 . GLU 7 7 27530 1 . GLU 8 8 27530 1 . GLN 9 9 27530 1 . ILE 10 10 27530 1 . ALA 11 11 27530 1 . GLU 12 12 27530 1 . PHE 13 13 27530 1 . LYS 14 14 27530 1 . GLU 15 15 27530 1 . ALA 16 16 27530 1 . PHE 17 17 27530 1 . SER 18 18 27530 1 . LEU 19 19 27530 1 . PHE 20 20 27530 1 . ASP 21 21 27530 1 . LYS 22 22 27530 1 . ASP 23 23 27530 1 . GLY 24 24 27530 1 . ASP 25 25 27530 1 . GLY 26 26 27530 1 . THR 27 27 27530 1 . ILE 28 28 27530 1 . THR 29 29 27530 1 . THR 30 30 27530 1 . LYS 31 31 27530 1 . GLU 32 32 27530 1 . LEU 33 33 27530 1 . GLY 34 34 27530 1 . THR 35 35 27530 1 . VAL 36 36 27530 1 . MET 37 37 27530 1 . ARG 38 38 27530 1 . SER 39 39 27530 1 . LEU 40 40 27530 1 . GLY 41 41 27530 1 . GLN 42 42 27530 1 . ASN 43 43 27530 1 . PRO 44 44 27530 1 . THR 45 45 27530 1 . GLU 46 46 27530 1 . ALA 47 47 27530 1 . GLU 48 48 27530 1 . LEU 49 49 27530 1 . GLN 50 50 27530 1 . ASP 51 51 27530 1 . MET 52 52 27530 1 . ILE 53 53 27530 1 . ASN 54 54 27530 1 . GLU 55 55 27530 1 . VAL 56 56 27530 1 . ASP 57 57 27530 1 . ALA 58 58 27530 1 . ASP 59 59 27530 1 . GLY 60 60 27530 1 . ASN 61 61 27530 1 . GLY 62 62 27530 1 . THR 63 63 27530 1 . ILE 64 64 27530 1 . ASP 65 65 27530 1 . PHE 66 66 27530 1 . PRO 67 67 27530 1 . GLU 68 68 27530 1 . PHE 69 69 27530 1 . LEU 70 70 27530 1 . THR 71 71 27530 1 . MET 72 72 27530 1 . MET 73 73 27530 1 . ALA 74 74 27530 1 . ARG 75 75 27530 1 . LYS 76 76 27530 1 . MET 77 77 27530 1 . LYS 78 78 27530 1 . ASP 79 79 27530 1 . THR 80 80 27530 1 . ASP 81 81 27530 1 . SER 82 82 27530 1 . GLU 83 83 27530 1 . GLU 84 84 27530 1 . GLU 85 85 27530 1 . ILE 86 86 27530 1 . ARG 87 87 27530 1 . GLU 88 88 27530 1 . ALA 89 89 27530 1 . PHE 90 90 27530 1 . ARG 91 91 27530 1 . VAL 92 92 27530 1 . PHE 93 93 27530 1 . ASP 94 94 27530 1 . LYS 95 95 27530 1 . ASP 96 96 27530 1 . GLY 97 97 27530 1 . ASN 98 98 27530 1 . GLY 99 99 27530 1 . TYR 100 100 27530 1 . ILE 101 101 27530 1 . SER 102 102 27530 1 . ALA 103 103 27530 1 . ALA 104 104 27530 1 . GLU 105 105 27530 1 . LEU 106 106 27530 1 . ARG 107 107 27530 1 . HIS 108 108 27530 1 . VAL 109 109 27530 1 . MET 110 110 27530 1 . THR 111 111 27530 1 . ASN 112 112 27530 1 . LEU 113 113 27530 1 . GLY 114 114 27530 1 . GLU 115 115 27530 1 . LYS 116 116 27530 1 . LEU 117 117 27530 1 . THR 118 118 27530 1 . ASP 119 119 27530 1 . GLU 120 120 27530 1 . GLU 121 121 27530 1 . VAL 122 122 27530 1 . ASP 123 123 27530 1 . GLU 124 124 27530 1 . MET 125 125 27530 1 . ILE 126 126 27530 1 . ARG 127 127 27530 1 . GLU 128 128 27530 1 . ALA 129 129 27530 1 . ASP 130 130 27530 1 . ILE 131 131 27530 1 . ASP 132 132 27530 1 . GLY 133 133 27530 1 . ASP 134 134 27530 1 . GLY 135 135 27530 1 . GLN 136 136 27530 1 . VAL 137 137 27530 1 . ASN 138 138 27530 1 . TYR 139 139 27530 1 . GLU 140 140 27530 1 . GLU 141 141 27530 1 . PHE 142 142 27530 1 . VAL 143 143 27530 1 . GLN 144 144 27530 1 . MET 145 145 27530 1 . MET 146 146 27530 1 . THR 147 147 27530 1 . ALA 148 148 27530 1 . LYS 149 149 27530 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 27530 _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 $apoCaM . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . 27530 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 27530 _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 $apoCaM . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 3b' . . . 27530 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27530 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 apoCaM '[U-100% 15N]' . . 1 $apoCaM . . 350 . . uM . . . . 27530 1 2 apoCaM '[U-100% 13C; U-100% 15N]' . . 1 $apoCaM . . 350 . . uM . . . . 27530 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 27530 _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' 0.150 . M 27530 1 pH 7.3 . pH 27530 1 pressure 1 . atm 27530 1 temperature 303 . K 27530 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27530 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27530 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27530 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27530 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27530 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27530 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 27530 _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 27530 _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 . . . 27530 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 27530 _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 . . . . . . . . . . . . . . . . 27530 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 27530 _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 . . . . . 27530 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27530 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27530 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 27530 _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' . . . 27530 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 3 3 ASP H H 1 8.761 0.031 . . . . . . . 2 D H . 27530 1 2 . 1 1 3 3 ASP N N 15 120.729 0.612 . . . . . . . 2 D N . 27530 1 3 . 1 1 5 5 LEU H H 1 8.372 0.035 . . . . . . . 4 L H . 27530 1 4 . 1 1 5 5 LEU N N 15 122.385 0.595 . . . . . . . 4 L N . 27530 1 5 . 1 1 6 6 THR H H 1 8.823 0.032 . . . . . . . 5 T H . 27530 1 6 . 1 1 6 6 THR N N 15 113.543 0.611 . . . . . . . 5 T N . 27530 1 7 . 1 1 7 7 GLU H H 1 9.084 0.033 . . . . . . . 6 E H . 27530 1 8 . 1 1 7 7 GLU N N 15 120.684 0.630 . . . . . . . 6 E N . 27530 1 9 . 1 1 8 8 GLU H H 1 8.774 0.036 . . . . . . . 7 E H . 27530 1 10 . 1 1 8 8 GLU N N 15 119.806 0.601 . . . . . . . 7 E N . 27530 1 11 . 1 1 9 9 GLN H H 1 7.795 0.026 . . . . . . . 8 Q H . 27530 1 12 . 1 1 9 9 GLN N N 15 120.902 0.658 . . . . . . . 8 Q N . 27530 1 13 . 1 1 10 10 ILE H H 1 8.313 0.036 . . . . . . . 9 I H . 27530 1 14 . 1 1 10 10 ILE N N 15 119.267 0.200 . . . . . . . 9 I N . 27530 1 15 . 1 1 11 11 ALA H H 1 7.987 0.030 . . . . . . . 10 A H . 27530 1 16 . 1 1 11 11 ALA N N 15 120.953 0.580 . . . . . . . 10 A N . 27530 1 17 . 1 1 12 12 GLU H H 1 7.882 0.027 . . . . . . . 11 E H . 27530 1 18 . 1 1 12 12 GLU N N 15 120.585 0.606 . . . . . . . 11 E N . 27530 1 19 . 1 1 13 13 PHE H H 1 8.927 0.033 . . . . . . . 12 F H . 27530 1 20 . 1 1 13 13 PHE N N 15 120.968 0.656 . . . . . . . 12 F N . 27530 1 21 . 1 1 14 14 LYS H H 1 9.269 0.034 . . . . . . . 13 K H . 27530 1 22 . 1 1 14 14 LYS N N 15 122.413 0.344 . . . . . . . 13 K N . 27530 1 23 . 1 1 15 15 GLU H H 1 8.121 0.029 . . . . . . . 14 E H . 27530 1 24 . 1 1 15 15 GLU N N 15 120.915 0.570 . . . . . . . 14 E N . 27530 1 25 . 1 1 16 16 ALA H H 1 7.736 0.031 . . . . . . . 15 A H . 27530 1 26 . 1 1 16 16 ALA N N 15 121.397 0.598 . . . . . . . 15 A N . 27530 1 27 . 1 1 17 17 PHE H H 1 8.631 0.031 . . . . . . . 16 F H . 27530 1 28 . 1 1 17 17 PHE N N 15 118.434 0.571 . . . . . . . 16 F N . 27530 1 29 . 1 1 18 18 SER H H 1 8.478 0.032 . . . . . . . 17 S H . 27530 1 30 . 1 1 18 18 SER N N 15 111.550 0.555 . . . . . . . 17 S N . 27530 1 31 . 1 1 19 19 LEU H H 1 7.424 0.034 . . . . . . . 18 L H . 27530 1 32 . 1 1 19 19 LEU N N 15 121.668 0.559 . . . . . . . 18 L N . 27530 1 33 . 1 1 20 20 PHE H H 1 7.475 0.051 . . . . . . . 19 F H . 27530 1 34 . 1 1 20 20 PHE N N 15 115.463 0.306 . . . . . . . 19 F N . 27530 1 35 . 1 1 21 21 ASP H H 1 7.903 0.037 . . . . . . . 20 D H . 27530 1 36 . 1 1 21 21 ASP N N 15 122.163 0.338 . . . . . . . 20 D N . 27530 1 37 . 1 1 22 22 LYS H H 1 8.451 0.034 . . . . . . . 21 K H . 27530 1 38 . 1 1 22 22 LYS N N 15 125.278 0.378 . . . . . . . 21 K N . 27530 1 39 . 1 1 23 23 ASP H H 1 8.677 0.036 . . . . . . . 22 D H . 27530 1 40 . 1 1 23 23 ASP N N 15 116.888 0.565 . . . . . . . 22 D N . 27530 1 41 . 1 1 24 24 GLY H H 1 8.127 0.038 . . . . . . . 23 G H . 27530 1 42 . 1 1 24 24 GLY N N 15 110.718 0.407 . . . . . . . 23 G N . 27530 1 43 . 1 1 25 25 ASP H H 1 8.825 0.028 . . . . . . . 24 D H . 27530 1 44 . 1 1 25 25 ASP N N 15 120.867 0.679 . . . . . . . 24 D N . 27530 1 45 . 1 1 26 26 GLY H H 1 10.301 0.129 . . . . . . . 25 G H . 27530 1 46 . 1 1 26 26 GLY N N 15 112.520 0.459 . . . . . . . 25 G N . 27530 1 47 . 1 1 28 28 ILE H H 1 8.355 0.034 . . . . . . . 27 I H . 27530 1 48 . 1 1 28 28 ILE N N 15 111.220 0.281 . . . . . . . 27 I N . 27530 1 49 . 1 1 29 29 THR H H 1 8.399 0.031 . . . . . . . 28 T H . 27530 1 50 . 1 1 29 29 THR N N 15 111.215 0.605 . . . . . . . 28 T N . 27530 1 51 . 1 1 30 30 THR H H 1 8.379 0.032 . . . . . . . 29 T H . 27530 1 52 . 1 1 30 30 THR N N 15 112.995 0.562 . . . . . . . 29 T N . 27530 1 53 . 1 1 31 31 LYS H H 1 7.685 0.030 . . . . . . . 30 K H . 27530 1 54 . 1 1 31 31 LYS N N 15 119.580 0.375 . . . . . . . 30 K N . 27530 1 55 . 1 1 32 32 GLU H H 1 7.592 0.031 . . . . . . . 31 E H . 27530 1 56 . 1 1 32 32 GLU N N 15 117.906 0.765 . . . . . . . 31 E N . 27530 1 57 . 1 1 33 33 LEU H H 1 7.458 0.035 . . . . . . . 32 L H . 27530 1 58 . 1 1 33 33 LEU N N 15 121.671 0.311 . . . . . . . 32 L N . 27530 1 59 . 1 1 34 34 GLY H H 1 8.871 0.010 . . . . . . . 33 G H . 27530 1 60 . 1 1 34 34 GLY N N 15 105.991 0.632 . . . . . . . 33 G N . 27530 1 61 . 1 1 35 35 THR H H 1 7.587 0.032 . . . . . . . 34 T H . 27530 1 62 . 1 1 35 35 THR N N 15 118.924 0.565 . . . . . . . 34 T N . 27530 1 63 . 1 1 36 36 VAL H H 1 8.042 0.031 . . . . . . . 35 V H . 27530 1 64 . 1 1 36 36 VAL N N 15 123.253 0.588 . . . . . . . 35 V N . 27530 1 65 . 1 1 37 37 MET H H 1 8.530 0.029 . . . . . . . 36 M H . 27530 1 66 . 1 1 37 37 MET N N 15 119.122 0.598 . . . . . . . 36 M N . 27530 1 67 . 1 1 38 38 ARG H H 1 8.584 0.031 . . . . . . . 37 R H . 27530 1 68 . 1 1 38 38 ARG N N 15 120.006 0.557 . . . . . . . 37 R N . 27530 1 69 . 1 1 39 39 SER H H 1 8.188 0.025 . . . . . . . 38 S H . 27530 1 70 . 1 1 39 39 SER N N 15 119.606 0.573 . . . . . . . 38 S N . 27530 1 71 . 1 1 40 40 LEU H H 1 7.436 0.036 . . . . . . . 39 L H . 27530 1 72 . 1 1 40 40 LEU N N 15 121.893 0.333 . . . . . . . 39 L N . 27530 1 73 . 1 1 41 41 GLY H H 1 7.986 0.032 . . . . . . . 40 G H . 27530 1 74 . 1 1 41 41 GLY N N 15 107.650 0.614 . . . . . . . 40 G N . 27530 1 75 . 1 1 43 43 ASN H H 1 8.736 0.031 . . . . . . . 42 N H . 27530 1 76 . 1 1 43 43 ASN N N 15 117.092 0.595 . . . . . . . 42 N N . 27530 1 77 . 1 1 46 46 GLU H H 1 8.949 0.055 . . . . . . . 45 E H . 27530 1 78 . 1 1 46 46 GLU N N 15 121.046 0.535 . . . . . . . 45 E N . 27530 1 79 . 1 1 47 47 ALA H H 1 8.391 0.034 . . . . . . . 46 A H . 27530 1 80 . 1 1 47 47 ALA N N 15 121.908 0.333 . . . . . . . 46 A N . 27530 1 81 . 1 1 48 48 GLU H H 1 7.836 0.039 . . . . . . . 47 E H . 27530 1 82 . 1 1 48 48 GLU N N 15 119.590 0.590 . . . . . . . 47 E N . 27530 1 83 . 1 1 49 49 LEU H H 1 8.400 0.036 . . . . . . . 48 L H . 27530 1 84 . 1 1 49 49 LEU N N 15 120.998 0.286 . . . . . . . 48 L N . 27530 1 85 . 1 1 51 51 ASP H H 1 7.941 0.029 . . . . . . . 50 D H . 27530 1 86 . 1 1 51 51 ASP N N 15 119.557 0.676 . . . . . . . 50 D N . 27530 1 87 . 1 1 53 53 ILE H H 1 8.400 0.036 . . . . . . . 52 I H . 27530 1 88 . 1 1 53 53 ILE N N 15 120.017 0.285 . . . . . . . 52 I N . 27530 1 89 . 1 1 54 54 ASN H H 1 8.354 0.030 . . . . . . . 53 N H . 27530 1 90 . 1 1 54 54 ASN N N 15 117.982 0.592 . . . . . . . 53 N N . 27530 1 91 . 1 1 55 55 GLU H H 1 7.681 0.035 . . . . . . . 54 E H . 27530 1 92 . 1 1 55 55 GLU N N 15 117.806 0.644 . . . . . . . 54 E N . 27530 1 93 . 1 1 57 57 ASP H H 1 8.504 0.025 . . . . . . . 56 D H . 27530 1 94 . 1 1 57 57 ASP N N 15 122.362 0.560 . . . . . . . 56 D N . 27530 1 95 . 1 1 58 58 ALA H H 1 8.205 0.030 . . . . . . . 57 A H . 27530 1 96 . 1 1 58 58 ALA N N 15 125.496 0.640 . . . . . . . 57 A N . 27530 1 97 . 1 1 59 59 ASP H H 1 8.482 0.030 . . . . . . . 58 D H . 27530 1 98 . 1 1 59 59 ASP N N 15 115.521 0.621 . . . . . . . 58 D N . 27530 1 99 . 1 1 60 60 GLY H H 1 7.994 0.033 . . . . . . . 59 G H . 27530 1 100 . 1 1 60 60 GLY N N 15 109.393 0.581 . . . . . . . 59 G N . 27530 1 101 . 1 1 61 61 ASN H H 1 9.245 0.029 . . . . . . . 60 N H . 27530 1 102 . 1 1 61 61 ASN N N 15 120.090 0.603 . . . . . . . 60 N N . 27530 1 103 . 1 1 62 62 GLY H H 1 9.921 0.031 . . . . . . . 61 G H . 27530 1 104 . 1 1 62 62 GLY N N 15 110.447 0.592 . . . . . . . 61 G N . 27530 1 105 . 1 1 64 64 ILE H H 1 8.996 0.036 . . . . . . . 63 I H . 27530 1 106 . 1 1 64 64 ILE N N 15 119.571 0.645 . . . . . . . 63 I N . 27530 1 107 . 1 1 65 65 ASP H H 1 8.364 0.033 . . . . . . . 64 D H . 27530 1 108 . 1 1 65 65 ASP N N 15 124.499 0.594 . . . . . . . 64 D N . 27530 1 109 . 1 1 66 66 PHE H H 1 8.751 0.032 . . . . . . . 65 F H . 27530 1 110 . 1 1 66 66 PHE N N 15 119.191 0.450 . . . . . . . 65 F N . 27530 1 111 . 1 1 68 68 GLU H H 1 8.177 0.032 . . . . . . . 67 E H . 27530 1 112 . 1 1 68 68 GLU N N 15 118.055 0.509 . . . . . . . 67 E N . 27530 1 113 . 1 1 69 69 PHE H H 1 8.573 0.035 . . . . . . . 68 F H . 27530 1 114 . 1 1 69 69 PHE N N 15 123.010 0.594 . . . . . . . 68 F N . 27530 1 115 . 1 1 70 70 LEU H H 1 8.538 0.030 . . . . . . . 69 L H . 27530 1 116 . 1 1 70 70 LEU N N 15 119.108 0.581 . . . . . . . 69 L N . 27530 1 117 . 1 1 73 73 MET H H 1 8.131 0.041 . . . . . . . 72 M H . 27530 1 118 . 1 1 73 73 MET N N 15 118.022 0.606 . . . . . . . 72 M N . 27530 1 119 . 1 1 74 74 ALA H H 1 8.366 0.043 . . . . . . . 73 A H . 27530 1 120 . 1 1 74 74 ALA N N 15 121.268 0.624 . . . . . . . 73 A N . 27530 1 121 . 1 1 75 75 ARG H H 1 7.558 0.035 . . . . . . . 74 R H . 27530 1 122 . 1 1 75 75 ARG N N 15 117.098 0.931 . . . . . . . 74 R N . 27530 1 123 . 1 1 76 76 LYS H H 1 7.791 0.020 . . . . . . . 75 K H . 27530 1 124 . 1 1 76 76 LYS N N 15 119.015 0.689 . . . . . . . 75 K N . 27530 1 125 . 1 1 78 78 LYS H H 1 7.839 0.040 . . . . . . . 77 K H . 27530 1 126 . 1 1 78 78 LYS N N 15 121.088 0.616 . . . . . . . 77 K N . 27530 1 127 . 1 1 79 79 ASP H H 1 8.315 0.015 . . . . . . . 78 D H . 27530 1 128 . 1 1 79 79 ASP N N 15 122.386 0.448 . . . . . . . 78 D N . 27530 1 129 . 1 1 81 81 ASP H H 1 8.519 0.033 . . . . . . . 80 D H . 27530 1 130 . 1 1 81 81 ASP N N 15 123.604 0.588 . . . . . . . 80 D N . 27530 1 131 . 1 1 82 82 SER H H 1 8.534 0.037 . . . . . . . 81 S H . 27530 1 132 . 1 1 82 82 SER N N 15 117.619 0.599 . . . . . . . 81 S N . 27530 1 133 . 1 1 83 83 GLU H H 1 8.472 0.036 . . . . . . . 82 E H . 27530 1 134 . 1 1 83 83 GLU N N 15 122.849 0.652 . . . . . . . 82 E N . 27530 1 135 . 1 1 84 84 GLU H H 1 8.235 0.031 . . . . . . . 83 E H . 27530 1 136 . 1 1 84 84 GLU N N 15 119.328 0.216 . . . . . . . 83 E N . 27530 1 137 . 1 1 85 85 GLU H H 1 8.092 0.026 . . . . . . . 84 E H . 27530 1 138 . 1 1 85 85 GLU N N 15 119.697 0.508 . . . . . . . 84 E N . 27530 1 139 . 1 1 86 86 ILE H H 1 8.004 0.036 . . . . . . . 85 I H . 27530 1 140 . 1 1 86 86 ILE N N 15 120.838 0.286 . . . . . . . 85 I N . 27530 1 141 . 1 1 88 88 GLU H H 1 8.383 0.019 . . . . . . . 87 E H . 27530 1 142 . 1 1 88 88 GLU N N 15 118.228 0.996 . . . . . . . 87 E N . 27530 1 143 . 1 1 89 89 ALA H H 1 7.597 0.031 . . . . . . . 88 A H . 27530 1 144 . 1 1 89 89 ALA N N 15 121.819 0.665 . . . . . . . 88 A N . 27530 1 145 . 1 1 90 90 PHE H H 1 7.570 0.044 . . . . . . . 89 F H . 27530 1 146 . 1 1 90 90 PHE N N 15 115.003 0.300 . . . . . . . 89 F N . 27530 1 147 . 1 1 92 92 VAL H H 1 7.221 0.032 . . . . . . . 91 V H . 27530 1 148 . 1 1 92 92 VAL N N 15 117.400 0.705 . . . . . . . 91 V N . 27530 1 149 . 1 1 93 93 PHE H H 1 7.424 0.031 . . . . . . . 92 F H . 27530 1 150 . 1 1 93 93 PHE N N 15 116.338 0.731 . . . . . . . 92 F N . 27530 1 151 . 1 1 94 94 ASP H H 1 7.384 0.033 . . . . . . . 93 D H . 27530 1 152 . 1 1 94 94 ASP N N 15 122.885 0.607 . . . . . . . 93 D N . 27530 1 153 . 1 1 95 95 LYS H H 1 8.134 0.029 . . . . . . . 94 K H . 27530 1 154 . 1 1 95 95 LYS N N 15 124.127 0.581 . . . . . . . 94 K N . 27530 1 155 . 1 1 96 96 ASP H H 1 8.787 0.034 . . . . . . . 95 D H . 27530 1 156 . 1 1 96 96 ASP N N 15 117.493 0.558 . . . . . . . 95 D N . 27530 1 157 . 1 1 97 97 GLY H H 1 8.083 0.032 . . . . . . . 96 G H . 27530 1 158 . 1 1 97 97 GLY N N 15 110.756 0.628 . . . . . . . 96 G N . 27530 1 159 . 1 1 99 99 GLY H H 1 10.085 0.095 . . . . . . . 98 G H . 27530 1 160 . 1 1 99 99 GLY N N 15 111.119 0.300 . . . . . . . 98 G N . 27530 1 161 . 1 1 101 101 ILE H H 1 8.769 0.058 . . . . . . . 100 I H . 27530 1 162 . 1 1 101 101 ILE N N 15 113.579 0.626 . . . . . . . 100 I N . 27530 1 163 . 1 1 102 102 SER H H 1 9.023 0.076 . . . . . . . 101 S H . 27530 1 164 . 1 1 102 102 SER N N 15 118.580 0.655 . . . . . . . 101 S N . 27530 1 165 . 1 1 103 103 ALA H H 1 8.935 0.052 . . . . . . . 102 A H . 27530 1 166 . 1 1 103 103 ALA N N 15 125.455 0.733 . . . . . . . 102 A N . 27530 1 167 . 1 1 104 104 ALA H H 1 8.352 0.044 . . . . . . . 103 A H . 27530 1 168 . 1 1 104 104 ALA N N 15 119.788 0.274 . . . . . . . 103 A N . 27530 1 169 . 1 1 105 105 GLU H H 1 7.812 0.034 . . . . . . . 104 E H . 27530 1 170 . 1 1 105 105 GLU N N 15 120.522 0.197 . . . . . . . 104 E N . 27530 1 171 . 1 1 106 106 LEU H H 1 8.272 0.028 . . . . . . . 105 L H . 27530 1 172 . 1 1 106 106 LEU N N 15 121.728 0.524 . . . . . . . 105 L N . 27530 1 173 . 1 1 108 108 HIS H H 1 7.789 0.028 . . . . . . . 107 H H . 27530 1 174 . 1 1 108 108 HIS N N 15 118.815 0.558 . . . . . . . 107 H N . 27530 1 175 . 1 1 109 109 VAL H H 1 8.204 0.040 . . . . . . . 108 V H . 27530 1 176 . 1 1 109 109 VAL N N 15 120.586 0.276 . . . . . . . 108 V N . 27530 1 177 . 1 1 111 111 THR H H 1 8.047 0.062 . . . . . . . 110 T H . 27530 1 178 . 1 1 111 111 THR N N 15 112.764 0.988 . . . . . . . 110 T N . 27530 1 179 . 1 1 112 112 ASN H H 1 7.783 0.016 . . . . . . . 111 N H . 27530 1 180 . 1 1 112 112 ASN N N 15 120.725 0.675 . . . . . . . 111 N N . 27530 1 181 . 1 1 114 114 GLY H H 1 8.223 0.037 . . . . . . . 113 G H . 27530 1 182 . 1 1 114 114 GLY N N 15 108.896 0.557 . . . . . . . 113 G N . 27530 1 183 . 1 1 115 115 GLU H H 1 8.202 0.051 . . . . . . . 114 E H . 27530 1 184 . 1 1 115 115 GLU N N 15 120.619 0.240 . . . . . . . 114 E N . 27530 1 185 . 1 1 116 116 LYS H H 1 8.393 0.029 . . . . . . . 115 K H . 27530 1 186 . 1 1 116 116 LYS N N 15 121.552 0.438 . . . . . . . 115 K N . 27530 1 187 . 1 1 117 117 LEU H H 1 7.828 0.033 . . . . . . . 116 L H . 27530 1 188 . 1 1 117 117 LEU N N 15 121.874 0.504 . . . . . . . 116 L N . 27530 1 189 . 1 1 118 118 THR H H 1 9.007 0.034 . . . . . . . 117 T H . 27530 1 190 . 1 1 118 118 THR N N 15 113.917 0.610 . . . . . . . 117 T N . 27530 1 191 . 1 1 119 119 ASP H H 1 8.886 0.034 . . . . . . . 118 D H . 27530 1 192 . 1 1 119 119 ASP N N 15 121.427 0.648 . . . . . . . 118 D N . 27530 1 193 . 1 1 121 121 GLU H H 1 7.893 0.043 . . . . . . . 120 E H . 27530 1 194 . 1 1 121 121 GLU N N 15 121.312 0.548 . . . . . . . 120 E N . 27530 1 195 . 1 1 122 122 VAL H H 1 8.304 0.021 . . . . . . . 121 V H . 27530 1 196 . 1 1 122 122 VAL N N 15 121.427 0.646 . . . . . . . 121 V N . 27530 1 197 . 1 1 123 123 ASP H H 1 8.445 0.030 . . . . . . . 122 D H . 27530 1 198 . 1 1 123 123 ASP N N 15 119.830 0.649 . . . . . . . 122 D N . 27530 1 199 . 1 1 125 125 MET H H 1 8.025 0.038 . . . . . . . 124 M H . 27530 1 200 . 1 1 125 125 MET N N 15 119.523 0.650 . . . . . . . 124 M N . 27530 1 201 . 1 1 126 126 ILE H H 1 8.439 0.034 . . . . . . . 125 I H . 27530 1 202 . 1 1 126 126 ILE N N 15 119.412 0.229 . . . . . . . 125 I N . 27530 1 203 . 1 1 127 127 ARG H H 1 8.011 0.034 . . . . . . . 126 R H . 27530 1 204 . 1 1 127 127 ARG N N 15 119.903 0.568 . . . . . . . 126 R N . 27530 1 205 . 1 1 128 128 GLU H H 1 7.928 0.049 . . . . . . . 127 E H . 27530 1 206 . 1 1 128 128 GLU N N 15 117.216 0.654 . . . . . . . 127 E N . 27530 1 207 . 1 1 129 129 ALA H H 1 7.665 0.036 . . . . . . . 128 A H . 27530 1 208 . 1 1 129 129 ALA N N 15 121.585 0.608 . . . . . . . 128 A N . 27530 1 209 . 1 1 130 130 ASP H H 1 8.358 0.031 . . . . . . . 129 D H . 27530 1 210 . 1 1 130 130 ASP N N 15 120.662 0.399 . . . . . . . 129 D N . 27530 1 211 . 1 1 132 132 ASP H H 1 8.671 0.036 . . . . . . . 131 D H . 27530 1 212 . 1 1 132 132 ASP N N 15 124.246 0.528 . . . . . . . 131 D N . 27530 1 213 . 1 1 133 133 GLY H H 1 8.412 0.033 . . . . . . . 132 G H . 27530 1 214 . 1 1 133 133 GLY N N 15 108.497 0.609 . . . . . . . 132 G N . 27530 1 215 . 1 1 134 134 ASP H H 1 8.364 0.030 . . . . . . . 133 D H . 27530 1 216 . 1 1 134 134 ASP N N 15 120.177 0.215 . . . . . . . 133 D N . 27530 1 217 . 1 1 135 135 GLY H H 1 8.571 0.094 . . . . . . . 134 G H . 27530 1 218 . 1 1 135 135 GLY N N 15 109.772 0.806 . . . . . . . 134 G N . 27530 1 219 . 1 1 137 137 VAL H H 1 9.441 0.043 . . . . . . . 136 V H . 27530 1 220 . 1 1 137 137 VAL N N 15 120.172 0.300 . . . . . . . 136 V N . 27530 1 221 . 1 1 139 139 TYR H H 1 7.750 0.089 . . . . . . . 138 Y H . 27530 1 222 . 1 1 139 139 TYR N N 15 123.067 0.789 . . . . . . . 138 Y N . 27530 1 223 . 1 1 140 140 GLU H H 1 8.204 0.046 . . . . . . . 139 E H . 27530 1 224 . 1 1 140 140 GLU N N 15 126.592 0.375 . . . . . . . 139 E N . 27530 1 225 . 1 1 146 146 MET H H 1 8.140 0.077 . . . . . . . 145 M H . 27530 1 226 . 1 1 146 146 MET N N 15 116.091 0.886 . . . . . . . 145 M N . 27530 1 227 . 1 1 148 148 ALA H H 1 7.676 0.038 . . . . . . . 147 A H . 27530 1 228 . 1 1 148 148 ALA N N 15 126.405 0.486 . . . . . . . 147 A N . 27530 1 229 . 1 1 149 149 LYS H H 1 7.848 0.085 . . . . . . . 148 K H . 27530 1 230 . 1 1 149 149 LYS N N 15 126.504 0.460 . . . . . . . 148 K N . 27530 1 stop_ save_