data_27315 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27315 _Entry.Title ; Outer Membrane Protein X in PC14:1 MSPdH5 Nanodisc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-22 _Entry.Accession_date 2017-11-22 _Entry.Last_release_date 2017-11-22 _Entry.Original_release_date 2017-11-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Lukas Frey . . . . 27315 2 Roland Riek . . . . 27315 3 Stefan Bibow . . . . 27315 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'BioNMR ETHZ' . 27315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 141 27315 '15N chemical shifts' 144 27315 '1H chemical shifts' 144 27315 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 . . 2018-12-10 . original BMRB . 27315 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15201 'Sequence-specific resonance assignments for OmpX in 8 M urea aqueous solution' 27315 BMRB 18796 'OmpX in phopspholipid nanodiscs' 27315 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27315 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.8b09188 _Citation.PubMed_ID 30289706 _Citation.Full_citation . _Citation.Title ; Lipid- and Cholesterol-Mediated Time-Scale-Specific Modulation of the Outer Membrane Protein X Dynamics in Lipid Bilayers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 140 _Citation.Journal_issue 45 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 15402 _Citation.Page_last 15411 _Citation.Year 2018 _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 Lukas Frey L. . . . 27315 1 2 Sebastian Hiller S. . . . 27315 1 3 Roland Riek R. . . . 27315 1 4 Stefan Bibow S. . . . 27315 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27315 _Assembly.ID 1 _Assembly.Name 'MSPdH5 Nanodisc' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21468.1 _Assembly.Enzyme_commission_number . _Assembly.Details 'Two MSPdH5 proteins form one nanodisc' _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 'MSPdH5 Nanodisc' 1 $MSPdH5 A . yes native no no . . . 27315 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2N5E . . . . . . 27315 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MSPdH5 _Entity.Sf_category entity _Entity.Sf_framecode MSPdH5 _Entity.Entry_ID 27315 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MSPdH5 _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 ; ATSTVTGGYAQSDAQGQMNK MGGFNLKYRYEEDNSPLGVI GSFTYTEKSRTASSGDYNKN QYYGITAGPAYRINDWASIY GVVGVGYGKFQTTEYPTYKN DTSDYGFSYGAGLQFNPMEN VALDFSYEQSRIRSVDVGTW IAGVGYRF ; _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 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 27315 1 2 . THR . 27315 1 3 . SER . 27315 1 4 . THR . 27315 1 5 . VAL . 27315 1 6 . THR . 27315 1 7 . GLY . 27315 1 8 . GLY . 27315 1 9 . TYR . 27315 1 10 . ALA . 27315 1 11 . GLN . 27315 1 12 . SER . 27315 1 13 . ASP . 27315 1 14 . ALA . 27315 1 15 . GLN . 27315 1 16 . GLY . 27315 1 17 . GLN . 27315 1 18 . MET . 27315 1 19 . ASN . 27315 1 20 . LYS . 27315 1 21 . MET . 27315 1 22 . GLY . 27315 1 23 . GLY . 27315 1 24 . PHE . 27315 1 25 . ASN . 27315 1 26 . LEU . 27315 1 27 . LYS . 27315 1 28 . TYR . 27315 1 29 . ARG . 27315 1 30 . TYR . 27315 1 31 . GLU . 27315 1 32 . GLU . 27315 1 33 . ASP . 27315 1 34 . ASN . 27315 1 35 . SER . 27315 1 36 . PRO . 27315 1 37 . LEU . 27315 1 38 . GLY . 27315 1 39 . VAL . 27315 1 40 . ILE . 27315 1 41 . GLY . 27315 1 42 . SER . 27315 1 43 . PHE . 27315 1 44 . THR . 27315 1 45 . TYR . 27315 1 46 . THR . 27315 1 47 . GLU . 27315 1 48 . LYS . 27315 1 49 . SER . 27315 1 50 . ARG . 27315 1 51 . THR . 27315 1 52 . ALA . 27315 1 53 . SER . 27315 1 54 . SER . 27315 1 55 . GLY . 27315 1 56 . ASP . 27315 1 57 . TYR . 27315 1 58 . ASN . 27315 1 59 . LYS . 27315 1 60 . ASN . 27315 1 61 . GLN . 27315 1 62 . TYR . 27315 1 63 . TYR . 27315 1 64 . GLY . 27315 1 65 . ILE . 27315 1 66 . THR . 27315 1 67 . ALA . 27315 1 68 . GLY . 27315 1 69 . PRO . 27315 1 70 . ALA . 27315 1 71 . TYR . 27315 1 72 . ARG . 27315 1 73 . ILE . 27315 1 74 . ASN . 27315 1 75 . ASP . 27315 1 76 . TRP . 27315 1 77 . ALA . 27315 1 78 . SER . 27315 1 79 . ILE . 27315 1 80 . TYR . 27315 1 81 . GLY . 27315 1 82 . VAL . 27315 1 83 . VAL . 27315 1 84 . GLY . 27315 1 85 . VAL . 27315 1 86 . GLY . 27315 1 87 . TYR . 27315 1 88 . GLY . 27315 1 89 . LYS . 27315 1 90 . PHE . 27315 1 91 . GLN . 27315 1 92 . THR . 27315 1 93 . THR . 27315 1 94 . GLU . 27315 1 95 . TYR . 27315 1 96 . PRO . 27315 1 97 . THR . 27315 1 98 . TYR . 27315 1 99 . LYS . 27315 1 100 . ASN . 27315 1 101 . ASP . 27315 1 102 . THR . 27315 1 103 . SER . 27315 1 104 . ASP . 27315 1 105 . TYR . 27315 1 106 . GLY . 27315 1 107 . PHE . 27315 1 108 . SER . 27315 1 109 . TYR . 27315 1 110 . GLY . 27315 1 111 . ALA . 27315 1 112 . GLY . 27315 1 113 . LEU . 27315 1 114 . GLN . 27315 1 115 . PHE . 27315 1 116 . ASN . 27315 1 117 . PRO . 27315 1 118 . MET . 27315 1 119 . GLU . 27315 1 120 . ASN . 27315 1 121 . VAL . 27315 1 122 . ALA . 27315 1 123 . LEU . 27315 1 124 . ASP . 27315 1 125 . PHE . 27315 1 126 . SER . 27315 1 127 . TYR . 27315 1 128 . GLU . 27315 1 129 . GLN . 27315 1 130 . SER . 27315 1 131 . ARG . 27315 1 132 . ILE . 27315 1 133 . ARG . 27315 1 134 . SER . 27315 1 135 . VAL . 27315 1 136 . ASP . 27315 1 137 . VAL . 27315 1 138 . GLY . 27315 1 139 . THR . 27315 1 140 . TRP . 27315 1 141 . ILE . 27315 1 142 . ALA . 27315 1 143 . GLY . 27315 1 144 . VAL . 27315 1 145 . GLY . 27315 1 146 . TYR . 27315 1 147 . ARG . 27315 1 148 . PHE . 27315 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 . ALA 1 1 27315 1 . THR 2 2 27315 1 . SER 3 3 27315 1 . THR 4 4 27315 1 . VAL 5 5 27315 1 . THR 6 6 27315 1 . GLY 7 7 27315 1 . GLY 8 8 27315 1 . TYR 9 9 27315 1 . ALA 10 10 27315 1 . GLN 11 11 27315 1 . SER 12 12 27315 1 . ASP 13 13 27315 1 . ALA 14 14 27315 1 . GLN 15 15 27315 1 . GLY 16 16 27315 1 . GLN 17 17 27315 1 . MET 18 18 27315 1 . ASN 19 19 27315 1 . LYS 20 20 27315 1 . MET 21 21 27315 1 . GLY 22 22 27315 1 . GLY 23 23 27315 1 . PHE 24 24 27315 1 . ASN 25 25 27315 1 . LEU 26 26 27315 1 . LYS 27 27 27315 1 . TYR 28 28 27315 1 . ARG 29 29 27315 1 . TYR 30 30 27315 1 . GLU 31 31 27315 1 . GLU 32 32 27315 1 . ASP 33 33 27315 1 . ASN 34 34 27315 1 . SER 35 35 27315 1 . PRO 36 36 27315 1 . LEU 37 37 27315 1 . GLY 38 38 27315 1 . VAL 39 39 27315 1 . ILE 40 40 27315 1 . GLY 41 41 27315 1 . SER 42 42 27315 1 . PHE 43 43 27315 1 . THR 44 44 27315 1 . TYR 45 45 27315 1 . THR 46 46 27315 1 . GLU 47 47 27315 1 . LYS 48 48 27315 1 . SER 49 49 27315 1 . ARG 50 50 27315 1 . THR 51 51 27315 1 . ALA 52 52 27315 1 . SER 53 53 27315 1 . SER 54 54 27315 1 . GLY 55 55 27315 1 . ASP 56 56 27315 1 . TYR 57 57 27315 1 . ASN 58 58 27315 1 . LYS 59 59 27315 1 . ASN 60 60 27315 1 . GLN 61 61 27315 1 . TYR 62 62 27315 1 . TYR 63 63 27315 1 . GLY 64 64 27315 1 . ILE 65 65 27315 1 . THR 66 66 27315 1 . ALA 67 67 27315 1 . GLY 68 68 27315 1 . PRO 69 69 27315 1 . ALA 70 70 27315 1 . TYR 71 71 27315 1 . ARG 72 72 27315 1 . ILE 73 73 27315 1 . ASN 74 74 27315 1 . ASP 75 75 27315 1 . TRP 76 76 27315 1 . ALA 77 77 27315 1 . SER 78 78 27315 1 . ILE 79 79 27315 1 . TYR 80 80 27315 1 . GLY 81 81 27315 1 . VAL 82 82 27315 1 . VAL 83 83 27315 1 . GLY 84 84 27315 1 . VAL 85 85 27315 1 . GLY 86 86 27315 1 . TYR 87 87 27315 1 . GLY 88 88 27315 1 . LYS 89 89 27315 1 . PHE 90 90 27315 1 . GLN 91 91 27315 1 . THR 92 92 27315 1 . THR 93 93 27315 1 . GLU 94 94 27315 1 . TYR 95 95 27315 1 . PRO 96 96 27315 1 . THR 97 97 27315 1 . TYR 98 98 27315 1 . LYS 99 99 27315 1 . ASN 100 100 27315 1 . ASP 101 101 27315 1 . THR 102 102 27315 1 . SER 103 103 27315 1 . ASP 104 104 27315 1 . TYR 105 105 27315 1 . GLY 106 106 27315 1 . PHE 107 107 27315 1 . SER 108 108 27315 1 . TYR 109 109 27315 1 . GLY 110 110 27315 1 . ALA 111 111 27315 1 . GLY 112 112 27315 1 . LEU 113 113 27315 1 . GLN 114 114 27315 1 . PHE 115 115 27315 1 . ASN 116 116 27315 1 . PRO 117 117 27315 1 . MET 118 118 27315 1 . GLU 119 119 27315 1 . ASN 120 120 27315 1 . VAL 121 121 27315 1 . ALA 122 122 27315 1 . LEU 123 123 27315 1 . ASP 124 124 27315 1 . PHE 125 125 27315 1 . SER 126 126 27315 1 . TYR 127 127 27315 1 . GLU 128 128 27315 1 . GLN 129 129 27315 1 . SER 130 130 27315 1 . ARG 131 131 27315 1 . ILE 132 132 27315 1 . ARG 133 133 27315 1 . SER 134 134 27315 1 . VAL 135 135 27315 1 . ASP 136 136 27315 1 . VAL 137 137 27315 1 . GLY 138 138 27315 1 . THR 139 139 27315 1 . TRP 140 140 27315 1 . ILE 141 141 27315 1 . ALA 142 142 27315 1 . GLY 143 143 27315 1 . VAL 144 144 27315 1 . GLY 145 145 27315 1 . TYR 146 146 27315 1 . ARG 147 147 27315 1 . PHE 148 148 27315 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 27315 _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 $MSPdH5 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27315 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 27315 _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 $MSPdH5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET_28b . . . 27315 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27315 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; OmpX in MSPdH5 Nanodisc using PC14:1 lipids; 20mM Tris, 100mM NaCl, pH 7.4 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '96% H2O/4% 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 'OmpX in MSPdH5 Nanodisc' '[U-100% 13C; U-100% 15N]' . . 1 $MSPdH5 . . 300 250 350 uM . . . . 27315 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 27315 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'temperature: 316K-283K.' 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 7.4 . pH 27315 1 pressure 1 . atm 27315 1 temperature 299.5 16.5 K 27315 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27315 _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 . . 27315 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27315 1 'data analysis' 27315 1 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 27315 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Cambridge _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 27315 _NMR_spectrometer_list.ID 1 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 Cambridge Avance . 600 . . . 27315 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 27315 _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 . . . . . . . . . . . . . . . . 27315 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 27315 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0 internal direct . . . . . . 27315 1 H 1 water protons . . . . ppm 0 internal direct 1.0 . . . . . 27315 1 N 15 water protons . . . . ppm 0 internal direct . . . . . . 27315 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 27315 _Assigned_chem_shift_list.ID 1 _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' . . . 27315 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 $SPARKY . . 27315 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA CA C 13 51.560 0.00 . . . . . . . 1 ALA CA . 27315 1 2 . 1 1 2 2 THR H H 1 8.495 0.00 . . . . . . . 2 THR H . 27315 1 3 . 1 1 2 2 THR CA C 13 61.039 0.00 . . . . . . . 2 THR CA . 27315 1 4 . 1 1 2 2 THR N N 15 114.338 0.06 . . . . . . . 2 THR N . 27315 1 5 . 1 1 3 3 SER H H 1 9.000 0.00 . . . . . . . 3 SER H . 27315 1 6 . 1 1 3 3 SER CA C 13 56.760 0.00 . . . . . . . 3 SER CA . 27315 1 7 . 1 1 3 3 SER N N 15 122.430 0.00 . . . . . . . 3 SER N . 27315 1 8 . 1 1 4 4 THR H H 1 8.610 0.00 . . . . . . . 4 THR H . 27315 1 9 . 1 1 4 4 THR CA C 13 61.390 0.00 . . . . . . . 4 THR CA . 27315 1 10 . 1 1 4 4 THR N N 15 117.240 0.00 . . . . . . . 4 THR N . 27315 1 11 . 1 1 5 5 VAL H H 1 8.750 0.00 . . . . . . . 5 VAL H . 27315 1 12 . 1 1 5 5 VAL CA C 13 59.760 0.00 . . . . . . . 5 VAL CA . 27315 1 13 . 1 1 5 5 VAL N N 15 129.440 0.00 . . . . . . . 5 VAL N . 27315 1 14 . 1 1 6 6 THR H H 1 8.890 0.00 . . . . . . . 6 THR H . 27315 1 15 . 1 1 6 6 THR CA C 13 58.590 0.00 . . . . . . . 6 THR CA . 27315 1 16 . 1 1 6 6 THR N N 15 116.430 0.00 . . . . . . . 6 THR N . 27315 1 17 . 1 1 7 7 GLY H H 1 8.760 0.00 . . . . . . . 7 GLY H . 27315 1 18 . 1 1 7 7 GLY CA C 13 44.320 0.00 . . . . . . . 7 GLY CA . 27315 1 19 . 1 1 7 7 GLY N N 15 105.590 0.00 . . . . . . . 7 GLY N . 27315 1 20 . 1 1 8 8 GLY H H 1 9.100 0.00 . . . . . . . 8 GLY H . 27315 1 21 . 1 1 8 8 GLY CA C 13 45.930 0.00 . . . . . . . 8 GLY CA . 27315 1 22 . 1 1 8 8 GLY N N 15 106.530 0.00 . . . . . . . 8 GLY N . 27315 1 23 . 1 1 9 9 TYR H H 1 8.410 0.00 . . . . . . . 9 TYR H . 27315 1 24 . 1 1 9 9 TYR CA C 13 56.840 0.00 . . . . . . . 9 TYR CA . 27315 1 25 . 1 1 9 9 TYR N N 15 121.730 0.00 . . . . . . . 9 TYR N . 27315 1 26 . 1 1 10 10 ALA H H 1 6.910 0.00 . . . . . . . 10 ALA H . 27315 1 27 . 1 1 10 10 ALA CA C 13 48.210 0.00 . . . . . . . 10 ALA CA . 27315 1 28 . 1 1 10 10 ALA N N 15 128.460 0.00 . . . . . . . 10 ALA N . 27315 1 29 . 1 1 11 11 GLN H H 1 8.100 0.00 . . . . . . . 11 GLN H . 27315 1 30 . 1 1 11 11 GLN CA C 13 53.830 0.00 . . . . . . . 11 GLN CA . 27315 1 31 . 1 1 11 11 GLN N N 15 118.830 0.00 . . . . . . . 11 GLN N . 27315 1 32 . 1 1 12 12 SER H H 1 9.160 0.00 . . . . . . . 12 SER H . 27315 1 33 . 1 1 12 12 SER CA C 13 57.190 0.00 . . . . . . . 12 SER CA . 27315 1 34 . 1 1 12 12 SER N N 15 124.200 0.00 . . . . . . . 12 SER N . 27315 1 35 . 1 1 13 13 ASP H H 1 9.070 0.00 . . . . . . . 13 ASP H . 27315 1 36 . 1 1 13 13 ASP CA C 13 52.960 0.00 . . . . . . . 13 ASP CA . 27315 1 37 . 1 1 13 13 ASP N N 15 124.950 0.00 . . . . . . . 13 ASP N . 27315 1 38 . 1 1 14 14 ALA H H 1 8.560 0.00 . . . . . . . 14 ALA H . 27315 1 39 . 1 1 14 14 ALA CA C 13 49.810 0.00 . . . . . . . 14 ALA CA . 27315 1 40 . 1 1 14 14 ALA N N 15 128.730 0.00 . . . . . . . 14 ALA N . 27315 1 41 . 1 1 15 15 GLN H H 1 8.340 0.00 . . . . . . . 15 GLN H . 27315 1 42 . 1 1 15 15 GLN CA C 13 57.120 0.00 . . . . . . . 15 GLN CA . 27315 1 43 . 1 1 15 15 GLN N N 15 122.750 0.00 . . . . . . . 15 GLN N . 27315 1 44 . 1 1 16 16 GLY H H 1 8.650 0.00 . . . . . . . 16 GLY H . 27315 1 45 . 1 1 16 16 GLY CA C 13 45.180 0.00 . . . . . . . 16 GLY CA . 27315 1 46 . 1 1 16 16 GLY N N 15 112.800 0.00 . . . . . . . 16 GLY N . 27315 1 47 . 1 1 17 17 GLN H H 1 8.080 0.00 . . . . . . . 17 GLN H . 27315 1 48 . 1 1 17 17 GLN CA C 13 54.600 0.00 . . . . . . . 17 GLN CA . 27315 1 49 . 1 1 17 17 GLN N N 15 119.300 0.00 . . . . . . . 17 GLN N . 27315 1 50 . 1 1 18 18 MET H H 1 8.370 0.00 . . . . . . . 18 MET H . 27315 1 51 . 1 1 18 18 MET CA C 13 55.980 0.00 . . . . . . . 18 MET CA . 27315 1 52 . 1 1 18 18 MET N N 15 120.170 0.00 . . . . . . . 18 MET N . 27315 1 53 . 1 1 19 19 ASN H H 1 7.990 0.00 . . . . . . . 19 ASN H . 27315 1 54 . 1 1 19 19 ASN CA C 13 52.300 0.00 . . . . . . . 19 ASN CA . 27315 1 55 . 1 1 19 19 ASN N N 15 117.900 0.00 . . . . . . . 19 ASN N . 27315 1 56 . 1 1 20 20 LYS H H 1 8.340 0.00 . . . . . . . 20 LYS H . 27315 1 57 . 1 1 20 20 LYS CA C 13 55.700 0.00 . . . . . . . 20 LYS CA . 27315 1 58 . 1 1 20 20 LYS N N 15 120.800 0.00 . . . . . . . 20 LYS N . 27315 1 59 . 1 1 21 21 MET H H 1 8.580 0.00 . . . . . . . 21 MET H . 27315 1 60 . 1 1 21 21 MET CA C 13 54.800 0.00 . . . . . . . 21 MET CA . 27315 1 61 . 1 1 21 21 MET N N 15 120.500 0.00 . . . . . . . 21 MET N . 27315 1 62 . 1 1 22 22 GLY H H 1 8.430 0.00 . . . . . . . 22 GLY H . 27315 1 63 . 1 1 22 22 GLY CA C 13 43.810 0.00 . . . . . . . 22 GLY CA . 27315 1 64 . 1 1 22 22 GLY N N 15 111.280 0.00 . . . . . . . 22 GLY N . 27315 1 65 . 1 1 23 23 GLY H H 1 8.180 0.00 . . . . . . . 23 GLY H . 27315 1 66 . 1 1 23 23 GLY CA C 13 46.150 0.00 . . . . . . . 23 GLY CA . 27315 1 67 . 1 1 23 23 GLY N N 15 120.170 0.00 . . . . . . . 23 GLY N . 27315 1 68 . 1 1 24 24 PHE H H 1 9.230 0.00 . . . . . . . 24 PHE H . 27315 1 69 . 1 1 24 24 PHE CA C 13 54.730 0.00 . . . . . . . 24 PHE CA . 27315 1 70 . 1 1 24 24 PHE N N 15 121.370 0.00 . . . . . . . 24 PHE N . 27315 1 71 . 1 1 25 25 ASN H H 1 8.520 0.00 . . . . . . . 25 ASN H . 27315 1 72 . 1 1 25 25 ASN CA C 13 50.870 0.00 . . . . . . . 25 ASN CA . 27315 1 73 . 1 1 25 25 ASN N N 15 118.950 0.00 . . . . . . . 25 ASN N . 27315 1 74 . 1 1 26 26 LEU H H 1 9.340 0.00 . . . . . . . 26 LEU H . 27315 1 75 . 1 1 26 26 LEU CA C 13 53.490 0.00 . . . . . . . 26 LEU CA . 27315 1 76 . 1 1 26 26 LEU N N 15 126.150 0.00 . . . . . . . 26 LEU N . 27315 1 77 . 1 1 27 27 LYS H H 1 8.850 0.00 . . . . . . . 27 LYS H . 27315 1 78 . 1 1 27 27 LYS CA C 13 55.190 0.00 . . . . . . . 27 LYS CA . 27315 1 79 . 1 1 27 27 LYS N N 15 117.980 0.00 . . . . . . . 27 LYS N . 27315 1 80 . 1 1 28 28 TYR H H 1 8.430 0.00 . . . . . . . 28 TYR H . 27315 1 81 . 1 1 28 28 TYR CA C 13 56.280 0.00 . . . . . . . 28 TYR CA . 27315 1 82 . 1 1 28 28 TYR N N 15 120.820 0.00 . . . . . . . 28 TYR N . 27315 1 83 . 1 1 29 29 ARG H H 1 8.670 0.00 . . . . . . . 29 ARG H . 27315 1 84 . 1 1 29 29 ARG CA C 13 53.000 0.00 . . . . . . . 29 ARG CA . 27315 1 85 . 1 1 29 29 ARG N N 15 129.660 0.00 . . . . . . . 29 ARG N . 27315 1 86 . 1 1 30 30 TYR H H 1 8.930 0.00 . . . . . . . 30 TYR H . 27315 1 87 . 1 1 30 30 TYR CA C 13 56.830 0.00 . . . . . . . 30 TYR CA . 27315 1 88 . 1 1 30 30 TYR N N 15 127.210 0.00 . . . . . . . 30 TYR N . 27315 1 89 . 1 1 31 31 GLU H H 1 8.170 0.00 . . . . . . . 31 GLU H . 27315 1 90 . 1 1 31 31 GLU CA C 13 54.630 0.00 . . . . . . . 31 GLU CA . 27315 1 91 . 1 1 31 31 GLU N N 15 128.090 0.00 . . . . . . . 31 GLU N . 27315 1 92 . 1 1 32 32 GLU H H 1 9.120 0.00 . . . . . . . 32 GLU H . 27315 1 93 . 1 1 32 32 GLU CA C 13 54.570 0.00 . . . . . . . 32 GLU CA . 27315 1 94 . 1 1 32 32 GLU N N 15 122.610 0.00 . . . . . . . 32 GLU N . 27315 1 95 . 1 1 33 33 ASP H H 1 8.600 0.00 . . . . . . . 33 ASP H . 27315 1 96 . 1 1 33 33 ASP CA C 13 55.870 0.00 . . . . . . . 33 ASP CA . 27315 1 97 . 1 1 33 33 ASP N N 15 121.920 0.00 . . . . . . . 33 ASP N . 27315 1 98 . 1 1 34 34 ASN H H 1 8.420 0.00 . . . . . . . 34 ASN H . 27315 1 99 . 1 1 34 34 ASN CA C 13 53.360 0.00 . . . . . . . 34 ASN CA . 27315 1 100 . 1 1 34 34 ASN N N 15 115.300 0.00 . . . . . . . 34 ASN N . 27315 1 101 . 1 1 35 35 SER H H 1 7.270 0.00 . . . . . . . 35 SER H . 27315 1 102 . 1 1 35 35 SER CA C 13 54.260 0.00 . . . . . . . 35 SER CA . 27315 1 103 . 1 1 35 35 SER N N 15 112.970 0.00 . . . . . . . 35 SER N . 27315 1 104 . 1 1 36 36 PRO CA C 13 63.360 0.00 . . . . . . . 36 PRO CA . 27315 1 105 . 1 1 37 37 LEU H H 1 7.910 0.00 . . . . . . . 37 LEU H . 27315 1 106 . 1 1 37 37 LEU CA C 13 53.840 0.00 . . . . . . . 37 LEU CA . 27315 1 107 . 1 1 37 37 LEU N N 15 123.000 0.00 . . . . . . . 37 LEU N . 27315 1 108 . 1 1 38 38 GLY H H 1 9.110 0.00 . . . . . . . 38 GLY H . 27315 1 109 . 1 1 38 38 GLY CA C 13 44.430 0.00 . . . . . . . 38 GLY CA . 27315 1 110 . 1 1 38 38 GLY N N 15 117.320 0.00 . . . . . . . 38 GLY N . 27315 1 111 . 1 1 39 39 VAL H H 1 7.980 0.00 . . . . . . . 39 VAL H . 27315 1 112 . 1 1 39 39 VAL CA C 13 59.000 0.00 . . . . . . . 39 VAL CA . 27315 1 113 . 1 1 39 39 VAL N N 15 116.550 0.00 . . . . . . . 39 VAL N . 27315 1 114 . 1 1 40 40 ILE H H 1 9.160 0.00 . . . . . . . 40 ILE H . 27315 1 115 . 1 1 40 40 ILE CA C 13 58.540 0.00 . . . . . . . 40 ILE CA . 27315 1 116 . 1 1 40 40 ILE N N 15 125.640 0.00 . . . . . . . 40 ILE N . 27315 1 117 . 1 1 41 41 GLY H H 1 8.930 0.00 . . . . . . . 41 GLY H . 27315 1 118 . 1 1 41 41 GLY CA C 13 43.150 0.00 . . . . . . . 41 GLY CA . 27315 1 119 . 1 1 41 41 GLY N N 15 111.830 0.00 . . . . . . . 41 GLY N . 27315 1 120 . 1 1 42 42 SER H H 1 9.190 0.00 . . . . . . . 42 SER H . 27315 1 121 . 1 1 42 42 SER CA C 13 56.220 0.00 . . . . . . . 42 SER CA . 27315 1 122 . 1 1 42 42 SER N N 15 116.940 0.00 . . . . . . . 42 SER N . 27315 1 123 . 1 1 43 43 PHE H H 1 9.300 0.00 . . . . . . . 43 PHE H . 27315 1 124 . 1 1 43 43 PHE CA C 13 55.960 0.00 . . . . . . . 43 PHE CA . 27315 1 125 . 1 1 43 43 PHE N N 15 129.230 0.00 . . . . . . . 43 PHE N . 27315 1 126 . 1 1 44 44 THR H H 1 8.820 0.00 . . . . . . . 44 THR H . 27315 1 127 . 1 1 44 44 THR CA C 13 60.410 0.00 . . . . . . . 44 THR CA . 27315 1 128 . 1 1 44 44 THR N N 15 126.530 0.00 . . . . . . . 44 THR N . 27315 1 129 . 1 1 45 45 TYR H H 1 8.210 0.00 . . . . . . . 45 TYR H . 27315 1 130 . 1 1 45 45 TYR CA C 13 55.670 0.00 . . . . . . . 45 TYR CA . 27315 1 131 . 1 1 45 45 TYR N N 15 125.840 0.00 . . . . . . . 45 TYR N . 27315 1 132 . 1 1 46 46 THR H H 1 8.550 0.00 . . . . . . . 46 THR H . 27315 1 133 . 1 1 46 46 THR CA C 13 58.720 0.00 . . . . . . . 46 THR CA . 27315 1 134 . 1 1 46 46 THR N N 15 117.670 0.00 . . . . . . . 46 THR N . 27315 1 135 . 1 1 47 47 GLU H H 1 8.170 0.00 . . . . . . . 47 GLU H . 27315 1 136 . 1 1 47 47 GLU CA C 13 54.580 0.00 . . . . . . . 47 GLU CA . 27315 1 137 . 1 1 47 47 GLU N N 15 112.160 0.00 . . . . . . . 47 GLU N . 27315 1 138 . 1 1 49 49 SER CA C 13 58.210 0.00 . . . . . . . 49 SER CA . 27315 1 139 . 1 1 50 50 ARG H H 1 8.600 0.00 . . . . . . . 50 ARG H . 27315 1 140 . 1 1 50 50 ARG CA C 13 55.960 0.00 . . . . . . . 50 ARG CA . 27315 1 141 . 1 1 50 50 ARG N N 15 124.000 0.00 . . . . . . . 50 ARG N . 27315 1 142 . 1 1 51 51 THR H H 1 8.240 0.00 . . . . . . . 51 THR H . 27315 1 143 . 1 1 51 51 THR CA C 13 61.820 0.00 . . . . . . . 51 THR CA . 27315 1 144 . 1 1 51 51 THR N N 15 115.720 0.00 . . . . . . . 51 THR N . 27315 1 145 . 1 1 52 52 ALA H H 1 8.399 0.00 . . . . . . . 52 ALA H . 27315 1 146 . 1 1 52 52 ALA CA C 13 52.000 0.00 . . . . . . . 52 ALA CA . 27315 1 147 . 1 1 52 52 ALA N N 15 127.512 0.00 . . . . . . . 52 ALA N . 27315 1 148 . 1 1 53 53 SER H H 1 8.000 0.00 . . . . . . . 53 SER H . 27315 1 149 . 1 1 53 53 SER CA C 13 58.350 0.00 . . . . . . . 53 SER CA . 27315 1 150 . 1 1 53 53 SER N N 15 113.990 0.00 . . . . . . . 53 SER N . 27315 1 151 . 1 1 54 54 SER H H 1 8.050 0.00 . . . . . . . 54 SER H . 27315 1 152 . 1 1 54 54 SER CA C 13 58.500 0.00 . . . . . . . 54 SER CA . 27315 1 153 . 1 1 54 54 SER N N 15 113.510 0.00 . . . . . . . 54 SER N . 27315 1 154 . 1 1 55 55 GLY H H 1 8.140 0.00 . . . . . . . 55 GLY H . 27315 1 155 . 1 1 55 55 GLY CA C 13 44.200 0.00 . . . . . . . 55 GLY CA . 27315 1 156 . 1 1 55 55 GLY N N 15 112.640 0.00 . . . . . . . 55 GLY N . 27315 1 157 . 1 1 56 56 ASP H H 1 7.862 0.00 . . . . . . . 56 ASP H . 27315 1 158 . 1 1 56 56 ASP CA C 13 54.100 0.00 . . . . . . . 56 ASP CA . 27315 1 159 . 1 1 56 56 ASP N N 15 120.420 0.00 . . . . . . . 56 ASP N . 27315 1 160 . 1 1 57 57 TYR H H 1 8.150 0.00 . . . . . . . 57 TYR H . 27315 1 161 . 1 1 57 57 TYR CA C 13 57.280 0.00 . . . . . . . 57 TYR CA . 27315 1 162 . 1 1 57 57 TYR N N 15 121.140 0.00 . . . . . . . 57 TYR N . 27315 1 163 . 1 1 59 59 LYS H H 1 8.227 0.00 . . . . . . . 59 LYS H . 27315 1 164 . 1 1 59 59 LYS CA C 13 55.410 0.00 . . . . . . . 59 LYS CA . 27315 1 165 . 1 1 59 59 LYS N N 15 121.290 0.00 . . . . . . . 59 LYS N . 27315 1 166 . 1 1 60 60 ASN H H 1 8.360 0.00 . . . . . . . 60 ASN H . 27315 1 167 . 1 1 60 60 ASN CA C 13 52.200 0.00 . . . . . . . 60 ASN CA . 27315 1 168 . 1 1 60 60 ASN N N 15 122.740 0.00 . . . . . . . 60 ASN N . 27315 1 169 . 1 1 61 61 GLN H H 1 8.530 0.00 . . . . . . . 61 GLN H . 27315 1 170 . 1 1 61 61 GLN CA C 13 54.740 0.00 . . . . . . . 61 GLN CA . 27315 1 171 . 1 1 61 61 GLN N N 15 120.450 0.00 . . . . . . . 61 GLN N . 27315 1 172 . 1 1 62 62 TYR H H 1 8.610 0.00 . . . . . . . 62 TYR H . 27315 1 173 . 1 1 62 62 TYR CA C 13 56.840 0.00 . . . . . . . 62 TYR CA . 27315 1 174 . 1 1 62 62 TYR N N 15 123.620 0.00 . . . . . . . 62 TYR N . 27315 1 175 . 1 1 63 63 TYR H H 1 8.400 0.00 . . . . . . . 63 TYR H . 27315 1 176 . 1 1 63 63 TYR CA C 13 54.580 0.00 . . . . . . . 63 TYR CA . 27315 1 177 . 1 1 63 63 TYR N N 15 123.920 0.00 . . . . . . . 63 TYR N . 27315 1 178 . 1 1 64 64 GLY H H 1 8.760 0.00 . . . . . . . 64 GLY H . 27315 1 179 . 1 1 64 64 GLY CA C 13 44.570 0.00 . . . . . . . 64 GLY CA . 27315 1 180 . 1 1 64 64 GLY N N 15 107.510 0.00 . . . . . . . 64 GLY N . 27315 1 181 . 1 1 65 65 ILE H H 1 8.900 0.00 . . . . . . . 65 ILE H . 27315 1 182 . 1 1 65 65 ILE CA C 13 59.960 0.00 . . . . . . . 65 ILE CA . 27315 1 183 . 1 1 65 65 ILE N N 15 128.470 0.00 . . . . . . . 65 ILE N . 27315 1 184 . 1 1 66 66 THR H H 1 8.900 0.00 . . . . . . . 66 THR H . 27315 1 185 . 1 1 66 66 THR CA C 13 58.670 0.00 . . . . . . . 66 THR CA . 27315 1 186 . 1 1 66 66 THR N N 15 115.890 0.00 . . . . . . . 66 THR N . 27315 1 187 . 1 1 67 67 ALA H H 1 9.370 0.00 . . . . . . . 67 ALA H . 27315 1 188 . 1 1 67 67 ALA CA C 13 51.500 0.00 . . . . . . . 67 ALA CA . 27315 1 189 . 1 1 67 67 ALA N N 15 119.730 0.00 . . . . . . . 67 ALA N . 27315 1 190 . 1 1 68 68 GLY H H 1 8.900 0.00 . . . . . . . 68 GLY H . 27315 1 191 . 1 1 68 68 GLY CA C 13 45.920 0.00 . . . . . . . 68 GLY CA . 27315 1 192 . 1 1 68 68 GLY N N 15 104.240 0.00 . . . . . . . 68 GLY N . 27315 1 193 . 1 1 69 69 PRO CA C 13 61.040 0.00 . . . . . . . 69 PRO CA . 27315 1 194 . 1 1 70 70 ALA H H 1 7.870 0.00 . . . . . . . 70 ALA H . 27315 1 195 . 1 1 70 70 ALA CA C 13 49.490 0.00 . . . . . . . 70 ALA CA . 27315 1 196 . 1 1 70 70 ALA N N 15 120.220 0.00 . . . . . . . 70 ALA N . 27315 1 197 . 1 1 71 71 TYR H H 1 9.780 0.00 . . . . . . . 71 TYR H . 27315 1 198 . 1 1 71 71 TYR CA C 13 56.120 0.00 . . . . . . . 71 TYR CA . 27315 1 199 . 1 1 71 71 TYR N N 15 126.080 0.00 . . . . . . . 71 TYR N . 27315 1 200 . 1 1 72 72 ARG H H 1 8.770 0.00 . . . . . . . 72 ARG H . 27315 1 201 . 1 1 72 72 ARG CA C 13 56.020 0.00 . . . . . . . 72 ARG CA . 27315 1 202 . 1 1 72 72 ARG N N 15 131.410 0.00 . . . . . . . 72 ARG N . 27315 1 203 . 1 1 73 73 ILE H H 1 8.400 0.00 . . . . . . . 73 ILE H . 27315 1 204 . 1 1 73 73 ILE CA C 13 62.950 0.00 . . . . . . . 73 ILE CA . 27315 1 205 . 1 1 73 73 ILE N N 15 129.550 0.00 . . . . . . . 73 ILE N . 27315 1 206 . 1 1 74 74 ASN H H 1 7.920 0.00 . . . . . . . 74 ASN H . 27315 1 207 . 1 1 74 74 ASN CA C 13 51.830 0.00 . . . . . . . 74 ASN CA . 27315 1 208 . 1 1 74 74 ASN N N 15 114.870 0.00 . . . . . . . 74 ASN N . 27315 1 209 . 1 1 75 75 ASP H H 1 8.320 0.00 . . . . . . . 75 ASP H . 27315 1 210 . 1 1 75 75 ASP CA C 13 56.920 0.00 . . . . . . . 75 ASP CA . 27315 1 211 . 1 1 75 75 ASP N N 15 113.980 0.00 . . . . . . . 75 ASP N . 27315 1 212 . 1 1 76 76 TRP H H 1 7.970 0.00 . . . . . . . 76 TRP H . 27315 1 213 . 1 1 76 76 TRP CA C 13 55.410 0.00 . . . . . . . 76 TRP CA . 27315 1 214 . 1 1 76 76 TRP N N 15 113.600 0.00 . . . . . . . 76 TRP N . 27315 1 215 . 1 1 77 77 ALA H H 1 7.740 0.00 . . . . . . . 77 ALA H . 27315 1 216 . 1 1 77 77 ALA CA C 13 52.070 0.00 . . . . . . . 77 ALA CA . 27315 1 217 . 1 1 77 77 ALA N N 15 125.520 0.00 . . . . . . . 77 ALA N . 27315 1 218 . 1 1 78 78 SER H H 1 8.100 0.00 . . . . . . . 78 SER H . 27315 1 219 . 1 1 78 78 SER CA C 13 57.250 0.00 . . . . . . . 78 SER CA . 27315 1 220 . 1 1 78 78 SER N N 15 114.140 0.00 . . . . . . . 78 SER N . 27315 1 221 . 1 1 79 79 ILE H H 1 8.960 0.00 . . . . . . . 79 ILE H . 27315 1 222 . 1 1 79 79 ILE CA C 13 58.450 0.00 . . . . . . . 79 ILE CA . 27315 1 223 . 1 1 79 79 ILE N N 15 120.650 0.00 . . . . . . . 79 ILE N . 27315 1 224 . 1 1 80 80 TYR H H 1 8.360 0.00 . . . . . . . 80 TYR H . 27315 1 225 . 1 1 80 80 TYR CA C 13 55.980 0.00 . . . . . . . 80 TYR CA . 27315 1 226 . 1 1 80 80 TYR N N 15 120.580 0.00 . . . . . . . 80 TYR N . 27315 1 227 . 1 1 81 81 GLY H H 1 8.050 0.00 . . . . . . . 81 GLY H . 27315 1 228 . 1 1 81 81 GLY CA C 13 44.000 0.00 . . . . . . . 81 GLY CA . 27315 1 229 . 1 1 81 81 GLY N N 15 106.140 0.00 . . . . . . . 81 GLY N . 27315 1 230 . 1 1 82 82 VAL H H 1 8.490 0.00 . . . . . . . 82 VAL H . 27315 1 231 . 1 1 82 82 VAL CA C 13 58.180 0.00 . . . . . . . 82 VAL CA . 27315 1 232 . 1 1 82 82 VAL N N 15 111.380 0.00 . . . . . . . 82 VAL N . 27315 1 233 . 1 1 83 83 VAL H H 1 8.970 0.00 . . . . . . . 83 VAL H . 27315 1 234 . 1 1 83 83 VAL CA C 13 59.090 0.00 . . . . . . . 83 VAL CA . 27315 1 235 . 1 1 83 83 VAL N N 15 113.660 0.00 . . . . . . . 83 VAL N . 27315 1 236 . 1 1 84 84 GLY H H 1 8.480 0.00 . . . . . . . 84 GLY H . 27315 1 237 . 1 1 84 84 GLY CA C 13 46.770 0.00 . . . . . . . 84 GLY CA . 27315 1 238 . 1 1 84 84 GLY N N 15 108.310 0.00 . . . . . . . 84 GLY N . 27315 1 239 . 1 1 85 85 VAL H H 1 8.920 0.00 . . . . . . . 85 VAL H . 27315 1 240 . 1 1 85 85 VAL CA C 13 59.170 0.00 . . . . . . . 85 VAL CA . 27315 1 241 . 1 1 85 85 VAL N N 15 122.520 0.00 . . . . . . . 85 VAL N . 27315 1 242 . 1 1 86 86 GLY H H 1 8.880 0.00 . . . . . . . 86 GLY H . 27315 1 243 . 1 1 86 86 GLY CA C 13 43.280 0.00 . . . . . . . 86 GLY CA . 27315 1 244 . 1 1 86 86 GLY N N 15 113.360 0.00 . . . . . . . 86 GLY N . 27315 1 245 . 1 1 87 87 TYR H H 1 9.310 0.00 . . . . . . . 87 TYR H . 27315 1 246 . 1 1 87 87 TYR CA C 13 55.930 0.00 . . . . . . . 87 TYR CA . 27315 1 247 . 1 1 87 87 TYR N N 15 123.830 0.00 . . . . . . . 87 TYR N . 27315 1 248 . 1 1 88 88 GLY H H 1 8.000 0.00 . . . . . . . 88 GLY H . 27315 1 249 . 1 1 88 88 GLY CA C 13 44.400 0.00 . . . . . . . 88 GLY CA . 27315 1 250 . 1 1 88 88 GLY N N 15 112.300 0.00 . . . . . . . 88 GLY N . 27315 1 251 . 1 1 89 89 LYS H H 1 8.083 0.00 . . . . . . . 89 LYS H . 27315 1 252 . 1 1 89 89 LYS CA C 13 54.480 0.00 . . . . . . . 89 LYS CA . 27315 1 253 . 1 1 89 89 LYS N N 15 122.410 0.00 . . . . . . . 89 LYS N . 27315 1 254 . 1 1 90 90 PHE H H 1 8.396 0.00 . . . . . . . 90 PHE H . 27315 1 255 . 1 1 90 90 PHE CA C 13 55.030 0.00 . . . . . . . 90 PHE CA . 27315 1 256 . 1 1 90 90 PHE N N 15 120.275 0.00 . . . . . . . 90 PHE N . 27315 1 257 . 1 1 91 91 GLN H H 1 8.370 0.00 . . . . . . . 91 GLN H . 27315 1 258 . 1 1 91 91 GLN CA C 13 55.330 0.00 . . . . . . . 91 GLN CA . 27315 1 259 . 1 1 91 91 GLN N N 15 122.380 0.00 . . . . . . . 91 GLN N . 27315 1 260 . 1 1 94 94 GLU CA C 13 57.030 0.00 . . . . . . . 94 GLU CA . 27315 1 261 . 1 1 95 95 TYR H H 1 7.830 0.00 . . . . . . . 95 TYR H . 27315 1 262 . 1 1 95 95 TYR CA C 13 55.290 0.00 . . . . . . . 95 TYR CA . 27315 1 263 . 1 1 95 95 TYR N N 15 120.240 0.00 . . . . . . . 95 TYR N . 27315 1 264 . 1 1 97 97 THR CA C 13 62.210 0.00 . . . . . . . 97 THR CA . 27315 1 265 . 1 1 98 98 TYR H H 1 8.040 0.00 . . . . . . . 98 TYR H . 27315 1 266 . 1 1 98 98 TYR CA C 13 57.530 0.00 . . . . . . . 98 TYR CA . 27315 1 267 . 1 1 98 98 TYR N N 15 122.540 0.00 . . . . . . . 98 TYR N . 27315 1 268 . 1 1 101 101 ASP CA C 13 54.020 0.00 . . . . . . . 101 ASP CA . 27315 1 269 . 1 1 102 102 THR H H 1 8.520 0.00 . . . . . . . 102 THR H . 27315 1 270 . 1 1 102 102 THR CA C 13 61.590 0.00 . . . . . . . 102 THR CA . 27315 1 271 . 1 1 102 102 THR N N 15 117.650 0.00 . . . . . . . 102 THR N . 27315 1 272 . 1 1 103 103 SER H H 1 8.240 0.00 . . . . . . . 103 SER H . 27315 1 273 . 1 1 103 103 SER CA C 13 57.310 0.00 . . . . . . . 103 SER CA . 27315 1 274 . 1 1 103 103 SER N N 15 119.470 0.00 . . . . . . . 103 SER N . 27315 1 275 . 1 1 104 104 ASP H H 1 8.270 0.00 . . . . . . . 104 ASP H . 27315 1 276 . 1 1 104 104 ASP CA C 13 53.600 0.00 . . . . . . . 104 ASP CA . 27315 1 277 . 1 1 104 104 ASP N N 15 122.250 0.00 . . . . . . . 104 ASP N . 27315 1 278 . 1 1 105 105 TYR H H 1 8.560 0.00 . . . . . . . 105 TYR H . 27315 1 279 . 1 1 105 105 TYR CA C 13 55.550 0.00 . . . . . . . 105 TYR CA . 27315 1 280 . 1 1 105 105 TYR N N 15 116.040 0.00 . . . . . . . 105 TYR N . 27315 1 281 . 1 1 106 106 GLY H H 1 9.190 0.00 . . . . . . . 106 GLY H . 27315 1 282 . 1 1 106 106 GLY CA C 13 44.490 0.00 . . . . . . . 106 GLY CA . 27315 1 283 . 1 1 106 106 GLY N N 15 108.500 0.00 . . . . . . . 106 GLY N . 27315 1 284 . 1 1 107 107 PHE H H 1 8.860 0.00 . . . . . . . 107 PHE H . 27315 1 285 . 1 1 107 107 PHE CA C 13 57.540 0.00 . . . . . . . 107 PHE CA . 27315 1 286 . 1 1 107 107 PHE N N 15 121.420 0.00 . . . . . . . 107 PHE N . 27315 1 287 . 1 1 108 108 SER H H 1 8.110 0.00 . . . . . . . 108 SER H . 27315 1 288 . 1 1 108 108 SER CA C 13 56.100 0.00 . . . . . . . 108 SER CA . 27315 1 289 . 1 1 108 108 SER N N 15 123.250 0.00 . . . . . . . 108 SER N . 27315 1 290 . 1 1 109 109 TYR H H 1 8.480 0.00 . . . . . . . 109 TYR H . 27315 1 291 . 1 1 109 109 TYR CA C 13 55.320 0.00 . . . . . . . 109 TYR CA . 27315 1 292 . 1 1 109 109 TYR N N 15 117.840 0.00 . . . . . . . 109 TYR N . 27315 1 293 . 1 1 110 110 GLY H H 1 8.980 0.00 . . . . . . . 110 GLY H . 27315 1 294 . 1 1 110 110 GLY CA C 13 46.160 0.00 . . . . . . . 110 GLY CA . 27315 1 295 . 1 1 110 110 GLY N N 15 106.400 0.00 . . . . . . . 110 GLY N . 27315 1 296 . 1 1 111 111 ALA H H 1 8.390 0.00 . . . . . . . 111 ALA H . 27315 1 297 . 1 1 111 111 ALA CA C 13 50.970 0.00 . . . . . . . 111 ALA CA . 27315 1 298 . 1 1 111 111 ALA N N 15 119.140 0.00 . . . . . . . 111 ALA N . 27315 1 299 . 1 1 112 112 GLY H H 1 7.820 0.00 . . . . . . . 112 GLY H . 27315 1 300 . 1 1 112 112 GLY CA C 13 45.270 0.00 . . . . . . . 112 GLY CA . 27315 1 301 . 1 1 112 112 GLY N N 15 106.070 0.00 . . . . . . . 112 GLY N . 27315 1 302 . 1 1 113 113 LEU H H 1 8.930 0.00 . . . . . . . 113 LEU H . 27315 1 303 . 1 1 113 113 LEU CA C 13 52.690 0.00 . . . . . . . 113 LEU CA . 27315 1 304 . 1 1 113 113 LEU N N 15 116.370 0.00 . . . . . . . 113 LEU N . 27315 1 305 . 1 1 114 114 GLN H H 1 7.860 0.00 . . . . . . . 114 GLN H . 27315 1 306 . 1 1 114 114 GLN CA C 13 53.730 0.00 . . . . . . . 114 GLN CA . 27315 1 307 . 1 1 114 114 GLN N N 15 115.860 0.00 . . . . . . . 114 GLN N . 27315 1 308 . 1 1 115 115 PHE H H 1 9.750 0.00 . . . . . . . 115 PHE H . 27315 1 309 . 1 1 115 115 PHE CA C 13 55.200 0.00 . . . . . . . 115 PHE CA . 27315 1 310 . 1 1 115 115 PHE N N 15 126.580 0.00 . . . . . . . 115 PHE N . 27315 1 311 . 1 1 116 116 ASN H H 1 9.450 0.00 . . . . . . . 116 ASN H . 27315 1 312 . 1 1 116 116 ASN CA C 13 51.200 0.00 . . . . . . . 116 ASN CA . 27315 1 313 . 1 1 116 116 ASN N N 15 119.920 0.00 . . . . . . . 116 ASN N . 27315 1 314 . 1 1 117 117 PRO CA C 13 63.700 0.00 . . . . . . . 117 PRO CA . 27315 1 315 . 1 1 118 118 MET H H 1 7.310 0.00 . . . . . . . 118 MET H . 27315 1 316 . 1 1 118 118 MET CA C 13 53.980 0.00 . . . . . . . 118 MET CA . 27315 1 317 . 1 1 118 118 MET N N 15 110.530 0.00 . . . . . . . 118 MET N . 27315 1 318 . 1 1 119 119 GLU H H 1 9.120 0.00 . . . . . . . 119 GLU H . 27315 1 319 . 1 1 119 119 GLU CA C 13 59.600 0.00 . . . . . . . 119 GLU CA . 27315 1 320 . 1 1 119 119 GLU N N 15 120.320 0.00 . . . . . . . 119 GLU N . 27315 1 321 . 1 1 120 120 ASN H H 1 8.430 0.00 . . . . . . . 120 ASN H . 27315 1 322 . 1 1 120 120 ASN CA C 13 53.400 0.00 . . . . . . . 120 ASN CA . 27315 1 323 . 1 1 120 120 ASN N N 15 112.490 0.00 . . . . . . . 120 ASN N . 27315 1 324 . 1 1 121 121 VAL H H 1 7.500 0.00 . . . . . . . 121 VAL H . 27315 1 325 . 1 1 121 121 VAL CA C 13 60.690 0.00 . . . . . . . 121 VAL CA . 27315 1 326 . 1 1 121 121 VAL N N 15 117.760 0.00 . . . . . . . 121 VAL N . 27315 1 327 . 1 1 122 122 ALA H H 1 8.230 0.00 . . . . . . . 122 ALA H . 27315 1 328 . 1 1 122 122 ALA CA C 13 49.390 0.00 . . . . . . . 122 ALA CA . 27315 1 329 . 1 1 122 122 ALA N N 15 127.190 0.00 . . . . . . . 122 ALA N . 27315 1 330 . 1 1 123 123 LEU H H 1 8.910 0.00 . . . . . . . 123 LEU H . 27315 1 331 . 1 1 123 123 LEU CA C 13 53.660 0.00 . . . . . . . 123 LEU CA . 27315 1 332 . 1 1 123 123 LEU N N 15 120.270 0.00 . . . . . . . 123 LEU N . 27315 1 333 . 1 1 124 124 ASP H H 1 8.580 0.00 . . . . . . . 124 ASP H . 27315 1 334 . 1 1 124 124 ASP CA C 13 53.820 0.00 . . . . . . . 124 ASP CA . 27315 1 335 . 1 1 124 124 ASP N N 15 127.350 0.00 . . . . . . . 124 ASP N . 27315 1 336 . 1 1 125 125 PHE H H 1 8.670 0.00 . . . . . . . 125 PHE H . 27315 1 337 . 1 1 125 125 PHE CA C 13 55.660 0.00 . . . . . . . 125 PHE CA . 27315 1 338 . 1 1 125 125 PHE N N 15 123.390 0.00 . . . . . . . 125 PHE N . 27315 1 339 . 1 1 126 126 SER H H 1 9.390 0.00 . . . . . . . 126 SER H . 27315 1 340 . 1 1 126 126 SER CA C 13 58.120 0.00 . . . . . . . 126 SER CA . 27315 1 341 . 1 1 126 126 SER N N 15 118.680 0.00 . . . . . . . 126 SER N . 27315 1 342 . 1 1 127 127 TYR H H 1 8.610 0.00 . . . . . . . 127 TYR H . 27315 1 343 . 1 1 127 127 TYR CA C 13 55.440 0.00 . . . . . . . 127 TYR CA . 27315 1 344 . 1 1 127 127 TYR N N 15 119.080 0.00 . . . . . . . 127 TYR N . 27315 1 345 . 1 1 128 128 GLU H H 1 8.510 0.00 . . . . . . . 128 GLU H . 27315 1 346 . 1 1 128 128 GLU CA C 13 54.130 0.00 . . . . . . . 128 GLU CA . 27315 1 347 . 1 1 128 128 GLU N N 15 130.070 0.00 . . . . . . . 128 GLU N . 27315 1 348 . 1 1 129 129 GLN H H 1 9.330 0.00 . . . . . . . 129 GLN H . 27315 1 349 . 1 1 129 129 GLN CA C 13 53.210 0.00 . . . . . . . 129 GLN CA . 27315 1 350 . 1 1 129 129 GLN N N 15 128.670 0.00 . . . . . . . 129 GLN N . 27315 1 351 . 1 1 130 130 SER H H 1 8.580 0.00 . . . . . . . 130 SER H . 27315 1 352 . 1 1 130 130 SER CA C 13 56.450 0.00 . . . . . . . 130 SER CA . 27315 1 353 . 1 1 130 130 SER N N 15 118.630 0.00 . . . . . . . 130 SER N . 27315 1 354 . 1 1 131 131 ARG H H 1 7.690 0.00 . . . . . . . 131 ARG H . 27315 1 355 . 1 1 131 131 ARG CA C 13 55.340 0.00 . . . . . . . 131 ARG CA . 27315 1 356 . 1 1 131 131 ARG N N 15 126.850 0.00 . . . . . . . 131 ARG N . 27315 1 357 . 1 1 132 132 ILE H H 1 8.730 0.00 . . . . . . . 132 ILE H . 27315 1 358 . 1 1 132 132 ILE CA C 13 58.890 0.00 . . . . . . . 132 ILE CA . 27315 1 359 . 1 1 132 132 ILE N N 15 129.470 0.00 . . . . . . . 132 ILE N . 27315 1 360 . 1 1 133 133 ARG H H 1 9.400 0.00 . . . . . . . 133 ARG H . 27315 1 361 . 1 1 133 133 ARG CA C 13 58.110 0.00 . . . . . . . 133 ARG CA . 27315 1 362 . 1 1 133 133 ARG N N 15 127.220 0.00 . . . . . . . 133 ARG N . 27315 1 363 . 1 1 134 134 SER CA C 13 58.490 0.00 . . . . . . . 134 SER CA . 27315 1 364 . 1 1 135 135 VAL H H 1 8.270 0.00 . . . . . . . 135 VAL H . 27315 1 365 . 1 1 135 135 VAL CA C 13 61.870 0.00 . . . . . . . 135 VAL CA . 27315 1 366 . 1 1 135 135 VAL N N 15 124.810 0.00 . . . . . . . 135 VAL N . 27315 1 367 . 1 1 136 136 ASP H H 1 8.010 0.00 . . . . . . . 136 ASP H . 27315 1 368 . 1 1 136 136 ASP CA C 13 54.220 0.00 . . . . . . . 136 ASP CA . 27315 1 369 . 1 1 136 136 ASP N N 15 127.750 0.00 . . . . . . . 136 ASP N . 27315 1 370 . 1 1 137 137 VAL H H 1 8.720 0.00 . . . . . . . 137 VAL H . 27315 1 371 . 1 1 137 137 VAL CA C 13 60.450 0.00 . . . . . . . 137 VAL CA . 27315 1 372 . 1 1 137 137 VAL N N 15 124.520 0.00 . . . . . . . 137 VAL N . 27315 1 373 . 1 1 138 138 GLY H H 1 8.240 0.00 . . . . . . . 138 GLY H . 27315 1 374 . 1 1 138 138 GLY CA C 13 44.480 0.00 . . . . . . . 138 GLY CA . 27315 1 375 . 1 1 138 138 GLY N N 15 116.920 0.00 . . . . . . . 138 GLY N . 27315 1 376 . 1 1 139 139 THR H H 1 8.710 0.00 . . . . . . . 139 THR H . 27315 1 377 . 1 1 139 139 THR CA C 13 60.890 0.00 . . . . . . . 139 THR CA . 27315 1 378 . 1 1 139 139 THR N N 15 125.070 0.00 . . . . . . . 139 THR N . 27315 1 379 . 1 1 140 140 TRP H H 1 8.330 0.00 . . . . . . . 140 TRP H . 27315 1 380 . 1 1 140 140 TRP CA C 13 55.130 0.00 . . . . . . . 140 TRP CA . 27315 1 381 . 1 1 140 140 TRP N N 15 125.840 0.00 . . . . . . . 140 TRP N . 27315 1 382 . 1 1 141 141 ILE H H 1 8.980 0.00 . . . . . . . 141 ILE H . 27315 1 383 . 1 1 141 141 ILE CA C 13 60.390 0.00 . . . . . . . 141 ILE CA . 27315 1 384 . 1 1 141 141 ILE N N 15 123.240 0.00 . . . . . . . 141 ILE N . 27315 1 385 . 1 1 142 142 ALA H H 1 8.350 0.00 . . . . . . . 142 ALA H . 27315 1 386 . 1 1 142 142 ALA CA C 13 50.530 0.00 . . . . . . . 142 ALA CA . 27315 1 387 . 1 1 142 142 ALA N N 15 127.680 0.00 . . . . . . . 142 ALA N . 27315 1 388 . 1 1 143 143 GLY H H 1 9.520 0.00 . . . . . . . 143 GLY H . 27315 1 389 . 1 1 143 143 GLY CA C 13 45.430 0.00 . . . . . . . 143 GLY CA . 27315 1 390 . 1 1 143 143 GLY N N 15 109.030 0.00 . . . . . . . 143 GLY N . 27315 1 391 . 1 1 144 144 VAL H H 1 8.750 0.00 . . . . . . . 144 VAL H . 27315 1 392 . 1 1 144 144 VAL CA C 13 58.270 0.00 . . . . . . . 144 VAL CA . 27315 1 393 . 1 1 144 144 VAL N N 15 114.110 0.00 . . . . . . . 144 VAL N . 27315 1 394 . 1 1 145 145 GLY H H 1 8.590 0.00 . . . . . . . 145 GLY H . 27315 1 395 . 1 1 145 145 GLY CA C 13 46.770 0.00 . . . . . . . 145 GLY CA . 27315 1 396 . 1 1 145 145 GLY N N 15 107.360 0.00 . . . . . . . 145 GLY N . 27315 1 397 . 1 1 146 146 TYR H H 1 8.370 0.00 . . . . . . . 146 TYR H . 27315 1 398 . 1 1 146 146 TYR CA C 13 55.250 0.00 . . . . . . . 146 TYR CA . 27315 1 399 . 1 1 146 146 TYR N N 15 121.960 0.00 . . . . . . . 146 TYR N . 27315 1 400 . 1 1 147 147 ARG H H 1 7.690 0.00 . . . . . . . 147 ARG H . 27315 1 401 . 1 1 147 147 ARG CA C 13 53.360 0.00 . . . . . . . 147 ARG CA . 27315 1 402 . 1 1 147 147 ARG N N 15 129.590 0.00 . . . . . . . 147 ARG N . 27315 1 403 . 1 1 148 148 PHE H H 1 8.796 0.00 . . . . . . . 148 PHE H . 27315 1 404 . 1 1 148 148 PHE N N 15 128.273 0.00 . . . . . . . 148 PHE N . 27315 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27315 _Assigned_chem_shift_list.ID 2 _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' . . . 27315 2 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 $SPARKY . . 27315 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.210 0.00 . . . . . . . 1 ALA H . 27315 2 2 . 1 1 1 1 ALA N N 15 123.140 0.00 . . . . . . . 1 ALA N . 27315 2 3 . 1 1 49 49 SER H H 1 8.300 0.00 . . . . . . . 49 SER H . 27315 2 4 . 1 1 49 49 SER N N 15 116.240 0.00 . . . . . . . 49 SER N . 27315 2 5 . 1 1 52 52 ALA H H 1 8.210 0.00 . . . . . . . 52 ALA H . 27315 2 6 . 1 1 52 52 ALA N N 15 123.140 0.00 . . . . . . . 52 ALA N . 27315 2 7 . 1 1 56 56 ASP H H 1 8.310 0.00 . . . . . . . 56 ASP H . 27315 2 8 . 1 1 56 56 ASP N N 15 120.510 0.00 . . . . . . . 56 ASP N . 27315 2 9 . 1 1 59 59 LYS H H 1 8.190 0.00 . . . . . . . 59 LYS H . 27315 2 10 . 1 1 59 59 LYS N N 15 120.950 0.00 . . . . . . . 59 LYS N . 27315 2 11 . 1 1 89 89 LYS H H 1 8.230 0.00 . . . . . . . 89 LYS H . 27315 2 12 . 1 1 89 89 LYS N N 15 122.459 0.00 . . . . . . . 89 LYS N . 27315 2 13 . 1 1 90 90 PHE H H 1 8.380 0.00 . . . . . . . 90 PHE H . 27315 2 14 . 1 1 90 90 PHE N N 15 120.290 0.00 . . . . . . . 90 PHE N . 27315 2 15 . 1 1 94 94 GLU H H 1 8.330 0.00 . . . . . . . 94 GLU H . 27315 2 16 . 1 1 94 94 GLU N N 15 120.520 0.00 . . . . . . . 94 GLU N . 27315 2 17 . 1 1 95 95 TYR H H 1 8.182 0.00 . . . . . . . 95 TYR H . 27315 2 18 . 1 1 95 95 TYR N N 15 123.331 0.00 . . . . . . . 95 TYR N . 27315 2 19 . 1 1 97 97 THR H H 1 8.270 0.00 . . . . . . . 97 THR H . 27315 2 20 . 1 1 97 97 THR N N 15 115.350 0.00 . . . . . . . 97 THR N . 27315 2 21 . 1 1 101 101 ASP H H 1 8.310 0.00 . . . . . . . 101 ASP H . 27315 2 22 . 1 1 101 101 ASP N N 15 120.510 0.00 . . . . . . . 101 ASP N . 27315 2 23 . 1 1 108 108 SER CA C 13 123.360 0.00 . . . . . . . 108 SER CA . 27315 2 24 . 1 1 134 134 SER H H 1 8.300 0.00 . . . . . . . 134 SER H . 27315 2 25 . 1 1 134 134 SER N N 15 116.240 0.00 . . . . . . . 134 SER N . 27315 2 stop_ save_