data_50003 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50003 _Entry.Title ; EB3 200-281 NMR chemical shift assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-20 _Entry.Accession_date 2019-08-20 _Entry.Last_release_date 2019-08-23 _Entry.Original_release_date 2019-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'Solution state' _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 '1H, 13C and 15N Resonance Assignments for the C-Terminal Domain of the Microtubule End-Binding Protein 3 (EB3).' _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 Vadim Gaponenko . . . . 50003 2 Yulia Komarova . . . . 50003 3 Ben Hitchinson . . . . 50003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 119 50003 '15N chemical shifts' 74 50003 '1H chemical shifts' 74 50003 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-05-29 2019-08-20 update BMRB 'update entry citation' 50003 1 . . 2020-04-17 2019-08-20 original author 'original release' 50003 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50003 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32421702 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Resonance Assignment and Structure Prediction of the C-terminal Domain of the Microtubule End-Binding Protein 3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLOS ONE' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0232338 _Citation.Page_last e0232338 _Citation.Year 2020 _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 Hazem Abdelkarim H. . . . 50003 1 2 Ben Hitchinson B. . . . 50003 1 3 Xinyan Qu X. . . . 50003 1 4 Avik Banerjee A. . . . 50003 1 5 Yulia Komarova Y. A. . . 50003 1 6 Vadim Gaponenko V. . . . 50003 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'EB3, Microtubule End-Binding Protein 3' 50003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50003 _Assembly.ID 1 _Assembly.Name 'EB3 C-term' _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 9500 _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 'EB3 C-term' 1 $entity_1 . . yes native no no . . . 50003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQILELNQQLVDLKLTVDGL EKERDFYFSKLRDIELICQE HESENSPVISGIIGILYATE EGFAPPEDDEIEEHQQEDQD EY ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Microtubule end binding protein' 50003 1 stop_ 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 1 200 ALA . 50003 1 2 201 GLN . 50003 1 3 202 ILE . 50003 1 4 203 LEU . 50003 1 5 204 GLU . 50003 1 6 205 LEU . 50003 1 7 206 ASN . 50003 1 8 207 GLN . 50003 1 9 208 GLN . 50003 1 10 209 LEU . 50003 1 11 210 VAL . 50003 1 12 211 ASP . 50003 1 13 212 LEU . 50003 1 14 213 LYS . 50003 1 15 214 LEU . 50003 1 16 215 THR . 50003 1 17 216 VAL . 50003 1 18 217 ASP . 50003 1 19 218 GLY . 50003 1 20 219 LEU . 50003 1 21 220 GLU . 50003 1 22 221 LYS . 50003 1 23 222 GLU . 50003 1 24 223 ARG . 50003 1 25 224 ASP . 50003 1 26 225 PHE . 50003 1 27 226 TYR . 50003 1 28 227 PHE . 50003 1 29 228 SER . 50003 1 30 229 LYS . 50003 1 31 230 LEU . 50003 1 32 231 ARG . 50003 1 33 232 ASP . 50003 1 34 233 ILE . 50003 1 35 234 GLU . 50003 1 36 235 LEU . 50003 1 37 236 ILE . 50003 1 38 237 CYS . 50003 1 39 238 GLN . 50003 1 40 239 GLU . 50003 1 41 240 HIS . 50003 1 42 241 GLU . 50003 1 43 242 SER . 50003 1 44 243 GLU . 50003 1 45 244 ASN . 50003 1 46 245 SER . 50003 1 47 246 PRO . 50003 1 48 247 VAL . 50003 1 49 248 ILE . 50003 1 50 249 SER . 50003 1 51 250 GLY . 50003 1 52 251 ILE . 50003 1 53 252 ILE . 50003 1 54 253 GLY . 50003 1 55 254 ILE . 50003 1 56 255 LEU . 50003 1 57 256 TYR . 50003 1 58 257 ALA . 50003 1 59 258 THR . 50003 1 60 259 GLU . 50003 1 61 260 GLU . 50003 1 62 261 GLY . 50003 1 63 262 PHE . 50003 1 64 263 ALA . 50003 1 65 264 PRO . 50003 1 66 265 PRO . 50003 1 67 266 GLU . 50003 1 68 267 ASP . 50003 1 69 268 ASP . 50003 1 70 269 GLU . 50003 1 71 270 ILE . 50003 1 72 271 GLU . 50003 1 73 272 GLU . 50003 1 74 273 HIS . 50003 1 75 274 GLN . 50003 1 76 275 GLN . 50003 1 77 276 GLU . 50003 1 78 277 ASP . 50003 1 79 278 GLN . 50003 1 80 279 ASP . 50003 1 81 280 GLU . 50003 1 82 281 TYR . 50003 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 50003 1 . GLN 2 2 50003 1 . ILE 3 3 50003 1 . LEU 4 4 50003 1 . GLU 5 5 50003 1 . LEU 6 6 50003 1 . ASN 7 7 50003 1 . GLN 8 8 50003 1 . GLN 9 9 50003 1 . LEU 10 10 50003 1 . VAL 11 11 50003 1 . ASP 12 12 50003 1 . LEU 13 13 50003 1 . LYS 14 14 50003 1 . LEU 15 15 50003 1 . THR 16 16 50003 1 . VAL 17 17 50003 1 . ASP 18 18 50003 1 . GLY 19 19 50003 1 . LEU 20 20 50003 1 . GLU 21 21 50003 1 . LYS 22 22 50003 1 . GLU 23 23 50003 1 . ARG 24 24 50003 1 . ASP 25 25 50003 1 . PHE 26 26 50003 1 . TYR 27 27 50003 1 . PHE 28 28 50003 1 . SER 29 29 50003 1 . LYS 30 30 50003 1 . LEU 31 31 50003 1 . ARG 32 32 50003 1 . ASP 33 33 50003 1 . ILE 34 34 50003 1 . GLU 35 35 50003 1 . LEU 36 36 50003 1 . ILE 37 37 50003 1 . CYS 38 38 50003 1 . GLN 39 39 50003 1 . GLU 40 40 50003 1 . HIS 41 41 50003 1 . GLU 42 42 50003 1 . SER 43 43 50003 1 . GLU 44 44 50003 1 . ASN 45 45 50003 1 . SER 46 46 50003 1 . PRO 47 47 50003 1 . VAL 48 48 50003 1 . ILE 49 49 50003 1 . SER 50 50 50003 1 . GLY 51 51 50003 1 . ILE 52 52 50003 1 . ILE 53 53 50003 1 . GLY 54 54 50003 1 . ILE 55 55 50003 1 . LEU 56 56 50003 1 . TYR 57 57 50003 1 . ALA 58 58 50003 1 . THR 59 59 50003 1 . GLU 60 60 50003 1 . GLU 61 61 50003 1 . GLY 62 62 50003 1 . PHE 63 63 50003 1 . ALA 64 64 50003 1 . PRO 65 65 50003 1 . PRO 66 66 50003 1 . GLU 67 67 50003 1 . ASP 68 68 50003 1 . ASP 69 69 50003 1 . GLU 70 70 50003 1 . ILE 71 71 50003 1 . GLU 72 72 50003 1 . GLU 73 73 50003 1 . HIS 74 74 50003 1 . GLN 75 75 50003 1 . GLN 76 76 50003 1 . GLU 77 77 50003 1 . ASP 78 78 50003 1 . GLN 79 79 50003 1 . ASP 80 80 50003 1 . GLU 81 81 50003 1 . TYR 82 82 50003 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50003 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50003 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50003 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . PET42a . . . 50003 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50003 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'EB3 C-terminus 350 uM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'EB3 C-term' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 50003 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 50003 _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' 150 . mM 50003 1 pH 7.4 . pH 50003 1 pressure 1 . atm 50003 1 temperature 273 . K 50003 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50003 _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 . . 50003 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50003 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50003 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 50003 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50003 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50003 _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 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50003 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50003 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50003 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50003 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50003 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50003 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50003 _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 water protons . . . . ppm . internal indirect . . . . . . 50003 1 H 1 water protons . . . . ppm . internal direct 1 . . . . . 50003 1 N 15 water protons . . . . ppm . internal indirect . . . . . . 50003 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50003 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50003 1 2 '2D 1H-1H NOESY' . . . 50003 1 3 '3D HNCO' . . . 50003 1 4 '3D HNCACB' . . . 50003 1 5 '3D CBCA(CO)NH' . . . 50003 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50003 1 2 $software_2 . . 50003 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLN H H 1 7.468 . . . . . . . . 201 Q H . 50003 1 2 . 1 . 1 2 2 GLN CA C 13 56.51 . . . . . . . . 201 Q CA . 50003 1 3 . 1 . 1 2 2 GLN N N 15 115.2 . . . . . . . . 201 Q N . 50003 1 4 . 1 . 1 3 3 ILE H H 1 8.09 . . . . . . . . 202 I H . 50003 1 5 . 1 . 1 3 3 ILE CA C 13 61.39 . . . . . . . . 202 I CA . 50003 1 6 . 1 . 1 3 3 ILE CB C 13 38.81 . . . . . . . . 202 I CB . 50003 1 7 . 1 . 1 3 3 ILE N N 15 117.8 . . . . . . . . 202 I N . 50003 1 8 . 1 . 1 4 4 LEU H H 1 8.825 . . . . . . . . 203 L H . 50003 1 9 . 1 . 1 4 4 LEU CA C 13 57.96 . . . . . . . . 203 L CA . 50003 1 10 . 1 . 1 4 4 LEU N N 15 119 . . . . . . . . 203 L N . 50003 1 11 . 1 . 1 6 6 LEU H H 1 8.473 . . . . . . . . 205 L H . 50003 1 12 . 1 . 1 6 6 LEU CA C 13 56.78 . . . . . . . . 205 L CA . 50003 1 13 . 1 . 1 6 6 LEU CB C 13 41.49 . . . . . . . . 205 L CB . 50003 1 14 . 1 . 1 6 6 LEU N N 15 120.2 . . . . . . . . 205 L N . 50003 1 15 . 1 . 1 7 7 ASN H H 1 8.197 . . . . . . . . 206 N H . 50003 1 16 . 1 . 1 7 7 ASN CA C 13 54.61 . . . . . . . . 206 N CA . 50003 1 17 . 1 . 1 7 7 ASN CB C 13 41.46 . . . . . . . . 206 N CB . 50003 1 18 . 1 . 1 7 7 ASN N N 15 117.3 . . . . . . . . 206 N N . 50003 1 19 . 1 . 1 8 8 GLN H H 1 8.33 . . . . . . . . 207 Q H . 50003 1 20 . 1 . 1 8 8 GLN CA C 13 55.42 . . . . . . . . 207 Q CA . 50003 1 21 . 1 . 1 8 8 GLN CB C 13 30.48 . . . . . . . . 207 Q CB . 50003 1 22 . 1 . 1 8 8 GLN N N 15 124.1 . . . . . . . . 207 Q N . 50003 1 23 . 1 . 1 9 9 GLN H H 1 7.937 . . . . . . . . 208 Q H . 50003 1 24 . 1 . 1 9 9 GLN CA C 13 56.74 . . . . . . . . 208 Q CA . 50003 1 25 . 1 . 1 9 9 GLN CB C 13 30.98 . . . . . . . . 208 Q CB . 50003 1 26 . 1 . 1 9 9 GLN N N 15 120 . . . . . . . . 208 Q N . 50003 1 27 . 1 . 1 10 10 LEU H H 1 8.463 . . . . . . . . 209 L H . 50003 1 28 . 1 . 1 10 10 LEU CA C 13 58.46 . . . . . . . . 209 L CA . 50003 1 29 . 1 . 1 10 10 LEU CB C 13 41.52 . . . . . . . . 209 L CB . 50003 1 30 . 1 . 1 10 10 LEU N N 15 116.8 . . . . . . . . 209 L N . 50003 1 31 . 1 . 1 11 11 VAL H H 1 7.9 . . . . . . . . 210 V H . 50003 1 32 . 1 . 1 11 11 VAL CA C 13 64.49 . . . . . . . . 210 V CA . 50003 1 33 . 1 . 1 11 11 VAL N N 15 121.1 . . . . . . . . 210 V N . 50003 1 34 . 1 . 1 12 12 ASP H H 1 8.282 . . . . . . . . 211 D H . 50003 1 35 . 1 . 1 12 12 ASP CA C 13 54.7 . . . . . . . . 211 D CA . 50003 1 36 . 1 . 1 12 12 ASP CB C 13 41.44 . . . . . . . . 211 D CB . 50003 1 37 . 1 . 1 12 12 ASP N N 15 118.7 . . . . . . . . 211 D N . 50003 1 38 . 1 . 1 13 13 LEU H H 1 8.232 . . . . . . . . 212 L H . 50003 1 39 . 1 . 1 13 13 LEU CA C 13 54.97 . . . . . . . . 212 L CA . 50003 1 40 . 1 . 1 13 13 LEU CB C 13 41.59 . . . . . . . . 212 L CB . 50003 1 41 . 1 . 1 13 13 LEU N N 15 124.3 . . . . . . . . 212 L N . 50003 1 42 . 1 . 1 14 14 LYS H H 1 8.186 . . . . . . . . 213 K H . 50003 1 43 . 1 . 1 14 14 LYS CA C 13 56.74 . . . . . . . . 213 K CA . 50003 1 44 . 1 . 1 14 14 LYS N N 15 120.1 . . . . . . . . 213 K N . 50003 1 45 . 1 . 1 16 16 THR H H 1 7.887 . . . . . . . . 215 T H . 50003 1 46 . 1 . 1 16 16 THR CA C 13 67.31 . . . . . . . . 215 T CA . 50003 1 47 . 1 . 1 16 16 THR N N 15 120.4 . . . . . . . . 215 T N . 50003 1 48 . 1 . 1 17 17 VAL H H 1 7.344 . . . . . . . . 216 V H . 50003 1 49 . 1 . 1 17 17 VAL CA C 13 64.2 . . . . . . . . 216 V CA . 50003 1 50 . 1 . 1 17 17 VAL N N 15 121.4 . . . . . . . . 216 V N . 50003 1 51 . 1 . 1 19 19 GLY H H 1 7.878 . . . . . . . . 218 G H . 50003 1 52 . 1 . 1 19 19 GLY CA C 13 46.98 . . . . . . . . 218 G CA . 50003 1 53 . 1 . 1 19 19 GLY N N 15 110.1 . . . . . . . . 218 G N . 50003 1 54 . 1 . 1 20 20 LEU H H 1 7.846 . . . . . . . . 219 L H . 50003 1 55 . 1 . 1 20 20 LEU CA C 13 58.53 . . . . . . . . 219 L CA . 50003 1 56 . 1 . 1 20 20 LEU N N 15 118.8 . . . . . . . . 219 L N . 50003 1 57 . 1 . 1 21 21 GLU H H 1 7.517 . . . . . . . . 220 E H . 50003 1 58 . 1 . 1 21 21 GLU CA C 13 56.48 . . . . . . . . 220 E CA . 50003 1 59 . 1 . 1 21 21 GLU N N 15 117.1 . . . . . . . . 220 E N . 50003 1 60 . 1 . 1 22 22 LYS H H 1 8.036 . . . . . . . . 221 K H . 50003 1 61 . 1 . 1 22 22 LYS CA C 13 59.63 . . . . . . . . 221 K CA . 50003 1 62 . 1 . 1 22 22 LYS N N 15 119.2 . . . . . . . . 221 K N . 50003 1 63 . 1 . 1 24 24 ARG H H 1 8.447 . . . . . . . . 223 R H . 50003 1 64 . 1 . 1 24 24 ARG CA C 13 56.85 . . . . . . . . 223 R CA . 50003 1 65 . 1 . 1 24 24 ARG CB C 13 30.84 . . . . . . . . 223 R CB . 50003 1 66 . 1 . 1 24 24 ARG N N 15 122.7 . . . . . . . . 223 R N . 50003 1 67 . 1 . 1 25 25 ASP H H 1 7.604 . . . . . . . . 224 D H . 50003 1 68 . 1 . 1 25 25 ASP CA C 13 59.38 . . . . . . . . 224 D CA . 50003 1 69 . 1 . 1 25 25 ASP CB C 13 39.64 . . . . . . . . 224 D CB . 50003 1 70 . 1 . 1 25 25 ASP N N 15 123.1 . . . . . . . . 224 D N . 50003 1 71 . 1 . 1 26 26 PHE H H 1 8.001 . . . . . . . . 225 F H . 50003 1 72 . 1 . 1 26 26 PHE CA C 13 58.18 . . . . . . . . 225 F CA . 50003 1 73 . 1 . 1 26 26 PHE N N 15 118.9 . . . . . . . . 225 F N . 50003 1 74 . 1 . 1 27 27 TYR H H 1 7.75 . . . . . . . . 226 Y H . 50003 1 75 . 1 . 1 27 27 TYR CA C 13 57.15 . . . . . . . . 226 Y CA . 50003 1 76 . 1 . 1 27 27 TYR CB C 13 39.55 . . . . . . . . 226 Y CB . 50003 1 77 . 1 . 1 27 27 TYR N N 15 114.9 . . . . . . . . 226 Y N . 50003 1 78 . 1 . 1 28 28 PHE H H 1 7.938 . . . . . . . . 227 F H . 50003 1 79 . 1 . 1 28 28 PHE CA C 13 60.31 . . . . . . . . 227 F CA . 50003 1 80 . 1 . 1 28 28 PHE N N 15 121.6 . . . . . . . . 227 F N . 50003 1 81 . 1 . 1 29 29 SER H H 1 8.929 . . . . . . . . 228 S H . 50003 1 82 . 1 . 1 29 29 SER CA C 13 61.66 . . . . . . . . 228 S CA . 50003 1 83 . 1 . 1 29 29 SER CB C 13 60.34 . . . . . . . . 228 S CB . 50003 1 84 . 1 . 1 29 29 SER N N 15 119 . . . . . . . . 228 S N . 50003 1 85 . 1 . 1 30 30 LYS H H 1 8.678 . . . . . . . . 229 K H . 50003 1 86 . 1 . 1 30 30 LYS CA C 13 57.33 . . . . . . . . 229 K CA . 50003 1 87 . 1 . 1 30 30 LYS CB C 13 30.51 . . . . . . . . 229 K CB . 50003 1 88 . 1 . 1 30 30 LYS N N 15 122.2 . . . . . . . . 229 K N . 50003 1 89 . 1 . 1 31 31 LEU H H 1 7.505 . . . . . . . . 230 L H . 50003 1 90 . 1 . 1 31 31 LEU CA C 13 58.51 . . . . . . . . 230 L CA . 50003 1 91 . 1 . 1 31 31 LEU N N 15 118.6 . . . . . . . . 230 L N . 50003 1 92 . 1 . 1 32 32 ARG H H 1 8.533 . . . . . . . . 231 R H . 50003 1 93 . 1 . 1 32 32 ARG CA C 13 56.67 . . . . . . . . 231 R CA . 50003 1 94 . 1 . 1 32 32 ARG CB C 13 30.61 . . . . . . . . 231 R CB . 50003 1 95 . 1 . 1 32 32 ARG N N 15 114.2 . . . . . . . . 231 R N . 50003 1 96 . 1 . 1 33 33 ASP H H 1 8.49 . . . . . . . . 232 D H . 50003 1 97 . 1 . 1 33 33 ASP CA C 13 54.85 . . . . . . . . 232 D CA . 50003 1 98 . 1 . 1 33 33 ASP CB C 13 41.43 . . . . . . . . 232 D CB . 50003 1 99 . 1 . 1 33 33 ASP N N 15 114.2 . . . . . . . . 232 D N . 50003 1 100 . 1 . 1 34 34 ILE H H 1 8.132 . . . . . . . . 233 I H . 50003 1 101 . 1 . 1 34 34 ILE CA C 13 61.41 . . . . . . . . 233 I CA . 50003 1 102 . 1 . 1 34 34 ILE CB C 13 38.93 . . . . . . . . 233 I CB . 50003 1 103 . 1 . 1 34 34 ILE N N 15 121.2 . . . . . . . . 233 I N . 50003 1 104 . 1 . 1 35 35 GLU H H 1 8.41 . . . . . . . . 234 E H . 50003 1 105 . 1 . 1 35 35 GLU CA C 13 56.61 . . . . . . . . 234 E CA . 50003 1 106 . 1 . 1 35 35 GLU CB C 13 30.75 . . . . . . . . 234 E CB . 50003 1 107 . 1 . 1 35 35 GLU N N 15 114.4 . . . . . . . . 234 E N . 50003 1 108 . 1 . 1 36 36 LEU H H 1 7.758 . . . . . . . . 235 L H . 50003 1 109 . 1 . 1 36 36 LEU CA C 13 59.44 . . . . . . . . 235 L CA . 50003 1 110 . 1 . 1 36 36 LEU CB C 13 39.62 . . . . . . . . 235 L CB . 50003 1 111 . 1 . 1 36 36 LEU N N 15 118.2 . . . . . . . . 235 L N . 50003 1 112 . 1 . 1 37 37 ILE H H 1 9.078 . . . . . . . . 236 I H . 50003 1 113 . 1 . 1 37 37 ILE CA C 13 62.27 . . . . . . . . 236 I CA . 50003 1 114 . 1 . 1 37 37 ILE N N 15 120.2 . . . . . . . . 236 I N . 50003 1 115 . 1 . 1 38 38 CYS H H 1 8.129 . . . . . . . . 237 C H . 50003 1 116 . 1 . 1 38 38 CYS CA C 13 61.35 . . . . . . . . 237 C CA . 50003 1 117 . 1 . 1 38 38 CYS CB C 13 39.05 . . . . . . . . 237 C CB . 50003 1 118 . 1 . 1 38 38 CYS N N 15 121.2 . . . . . . . . 237 C N . 50003 1 119 . 1 . 1 39 39 GLN H H 1 8.448 . . . . . . . . 238 Q H . 50003 1 120 . 1 . 1 39 39 GLN CA C 13 56.89 . . . . . . . . 238 Q CA . 50003 1 121 . 1 . 1 39 39 GLN CB C 13 30.77 . . . . . . . . 238 Q CB . 50003 1 122 . 1 . 1 39 39 GLN N N 15 114.2 . . . . . . . . 238 Q N . 50003 1 123 . 1 . 1 40 40 GLU H H 1 8.412 . . . . . . . . 239 E H . 50003 1 124 . 1 . 1 40 40 GLU CA C 13 56.87 . . . . . . . . 239 E CA . 50003 1 125 . 1 . 1 40 40 GLU CB C 13 30.9 . . . . . . . . 239 E CB . 50003 1 126 . 1 . 1 40 40 GLU N N 15 115.3 . . . . . . . . 239 E N . 50003 1 127 . 1 . 1 41 41 HIS H H 1 8.547 . . . . . . . . 240 H H . 50003 1 128 . 1 . 1 41 41 HIS CA C 13 56.95 . . . . . . . . 240 H CA . 50003 1 129 . 1 . 1 41 41 HIS CB C 13 34.88 . . . . . . . . 240 H CB . 50003 1 130 . 1 . 1 41 41 HIS N N 15 123.6 . . . . . . . . 240 H N . 50003 1 131 . 1 . 1 42 42 GLU H H 1 8.538 . . . . . . . . 241 E H . 50003 1 132 . 1 . 1 42 42 GLU CA C 13 57.44 . . . . . . . . 241 E CA . 50003 1 133 . 1 . 1 42 42 GLU CB C 13 30.45 . . . . . . . . 241 E CB . 50003 1 134 . 1 . 1 42 42 GLU N N 15 122.1 . . . . . . . . 241 E N . 50003 1 135 . 1 . 1 43 43 SER H H 1 7.245 . . . . . . . . 242 S H . 50003 1 136 . 1 . 1 43 43 SER CA C 13 60.26 . . . . . . . . 242 S CA . 50003 1 137 . 1 . 1 43 43 SER N N 15 120.7 . . . . . . . . 242 S N . 50003 1 138 . 1 . 1 44 44 GLU H H 1 8.215 . . . . . . . . 243 E H . 50003 1 139 . 1 . 1 44 44 GLU CA C 13 56.64 . . . . . . . . 243 E CA . 50003 1 140 . 1 . 1 44 44 GLU CB C 13 31.21 . . . . . . . . 243 E CB . 50003 1 141 . 1 . 1 44 44 GLU N N 15 117.3 . . . . . . . . 243 E N . 50003 1 142 . 1 . 1 45 45 ASN H H 1 8.232 . . . . . . . . 244 N H . 50003 1 143 . 1 . 1 45 45 ASN CA C 13 54.69 . . . . . . . . 244 N CA . 50003 1 144 . 1 . 1 45 45 ASN CB C 13 41.56 . . . . . . . . 244 N CB . 50003 1 145 . 1 . 1 45 45 ASN N N 15 118.6 . . . . . . . . 244 N N . 50003 1 146 . 1 . 1 46 46 SER H H 1 8.069 . . . . . . . . 245 S H . 50003 1 147 . 1 . 1 46 46 SER CA C 13 59.64 . . . . . . . . 245 S CA . 50003 1 148 . 1 . 1 46 46 SER CB C 13 54.77 . . . . . . . . 245 S CB . 50003 1 149 . 1 . 1 46 46 SER N N 15 119.892 . . . . . . . . 245 S N . 50003 1 150 . 1 . 1 48 48 VAL H H 1 7.09 . . . . . . . . 247 V H . 50003 1 151 . 1 . 1 48 48 VAL CA C 13 64.15 . . . . . . . . 247 V CA . 50003 1 152 . 1 . 1 48 48 VAL N N 15 119.7 . . . . . . . . 247 V N . 50003 1 153 . 1 . 1 49 49 ILE H H 1 8.235 . . . . . . . . 248 I H . 50003 1 154 . 1 . 1 49 49 ILE CA C 13 62.58 . . . . . . . . 248 I CA . 50003 1 155 . 1 . 1 49 49 ILE N N 15 114.2 . . . . . . . . 248 I N . 50003 1 156 . 1 . 1 50 50 SER H H 1 8.877 . . . . . . . . 249 S H . 50003 1 157 . 1 . 1 50 50 SER CA C 13 58.01 . . . . . . . . 249 S CA . 50003 1 158 . 1 . 1 50 50 SER N N 15 120 . . . . . . . . 249 S N . 50003 1 159 . 1 . 1 51 51 GLY H H 1 7.999 . . . . . . . . 250 G H . 50003 1 160 . 1 . 1 51 51 GLY CA C 13 47.74 . . . . . . . . 250 G CA . 50003 1 161 . 1 . 1 51 51 GLY N N 15 105.1 . . . . . . . . 250 G N . 50003 1 162 . 1 . 1 52 52 ILE H H 1 7.971 . . . . . . . . 251 I H . 50003 1 163 . 1 . 1 52 52 ILE CA C 13 59.55 . . . . . . . . 251 I CA . 50003 1 164 . 1 . 1 52 52 ILE N N 15 119.9 . . . . . . . . 251 I N . 50003 1 165 . 1 . 1 53 53 ILE H H 1 9.078 . . . . . . . . 252 I H . 50003 1 166 . 1 . 1 53 53 ILE CA C 13 62.27 . . . . . . . . 252 I CA . 50003 1 167 . 1 . 1 53 53 ILE N N 15 120.2 . . . . . . . . 252 I N . 50003 1 168 . 1 . 1 54 54 GLY H H 1 7.76 . . . . . . . . 253 G H . 50003 1 169 . 1 . 1 54 54 GLY CA C 13 47.23 . . . . . . . . 253 G CA . 50003 1 170 . 1 . 1 54 54 GLY N N 15 105 . . . . . . . . 253 G N . 50003 1 171 . 1 . 1 55 55 ILE H H 1 8.12 . . . . . . . . 254 I H . 50003 1 172 . 1 . 1 55 55 ILE CA C 13 61.33 . . . . . . . . 254 I CA . 50003 1 173 . 1 . 1 55 55 ILE CB C 13 39.13 . . . . . . . . 254 I CB . 50003 1 174 . 1 . 1 55 55 ILE N N 15 120.5 . . . . . . . . 254 I N . 50003 1 175 . 1 . 1 56 56 LEU H H 1 8.127 . . . . . . . . 255 L H . 50003 1 176 . 1 . 1 56 56 LEU CA C 13 58.68 . . . . . . . . 255 L CA . 50003 1 177 . 1 . 1 56 56 LEU N N 15 120.5 . . . . . . . . 255 L N . 50003 1 178 . 1 . 1 57 57 TYR H H 1 7.805 . . . . . . . . 256 Y H . 50003 1 179 . 1 . 1 57 57 TYR CA C 13 57.17 . . . . . . . . 256 Y CA . 50003 1 180 . 1 . 1 57 57 TYR N N 15 114.7 . . . . . . . . 256 Y N . 50003 1 181 . 1 . 1 58 58 ALA H H 1 7.352 . . . . . . . . 257 A H . 50003 1 182 . 1 . 1 58 58 ALA CA C 13 53.73 . . . . . . . . 257 A CA . 50003 1 183 . 1 . 1 58 58 ALA CB C 13 19.15 . . . . . . . . 257 A CB . 50003 1 184 . 1 . 1 58 58 ALA N N 15 124.3 . . . . . . . . 257 A N . 50003 1 185 . 1 . 1 59 59 THR H H 1 8.928 . . . . . . . . 258 T H . 50003 1 186 . 1 . 1 59 59 THR CA C 13 61.62 . . . . . . . . 258 T CA . 50003 1 187 . 1 . 1 59 59 THR N N 15 119 . . . . . . . . 258 T N . 50003 1 188 . 1 . 1 60 60 GLU H H 1 8.519 . . . . . . . . 259 E H . 50003 1 189 . 1 . 1 60 60 GLU CA C 13 55.99 . . . . . . . . 259 E CA . 50003 1 190 . 1 . 1 60 60 GLU CB C 13 29.83 . . . . . . . . 259 E CB . 50003 1 191 . 1 . 1 60 60 GLU N N 15 122.4 . . . . . . . . 259 E N . 50003 1 192 . 1 . 1 61 61 GLU H H 1 8.465 . . . . . . . . 260 E H . 50003 1 193 . 1 . 1 61 61 GLU CA C 13 56.75 . . . . . . . . 260 E CA . 50003 1 194 . 1 . 1 61 61 GLU CB C 13 30.6 . . . . . . . . 260 E CB . 50003 1 195 . 1 . 1 61 61 GLU N N 15 121 . . . . . . . . 260 E N . 50003 1 196 . 1 . 1 62 62 GLY H H 1 8.318 . . . . . . . . 261 G H . 50003 1 197 . 1 . 1 62 62 GLY CA C 13 45.39 . . . . . . . . 261 G CA . 50003 1 198 . 1 . 1 62 62 GLY N N 15 109.8 . . . . . . . . 261 G N . 50003 1 199 . 1 . 1 63 63 PHE H H 1 8.009 . . . . . . . . 262 F H . 50003 1 200 . 1 . 1 63 63 PHE CA C 13 57.82 . . . . . . . . 262 F CA . 50003 1 201 . 1 . 1 63 63 PHE CB C 13 40.12 . . . . . . . . 262 F CB . 50003 1 202 . 1 . 1 63 63 PHE N N 15 120.3 . . . . . . . . 262 F N . 50003 1 203 . 1 . 1 64 64 ALA H H 1 8.137 . . . . . . . . 263 A H . 50003 1 204 . 1 . 1 64 64 ALA CA C 13 50.23 . . . . . . . . 263 A CA . 50003 1 205 . 1 . 1 64 64 ALA CB C 13 18.87 . . . . . . . . 263 A CB . 50003 1 206 . 1 . 1 64 64 ALA N N 15 128 . . . . . . . . 263 A N . 50003 1 207 . 1 . 1 67 67 GLU H H 1 8.517 . . . . . . . . 266 E H . 50003 1 208 . 1 . 1 67 67 GLU CA C 13 56.66 . . . . . . . . 266 E CA . 50003 1 209 . 1 . 1 67 67 GLU CB C 13 30.67 . . . . . . . . 266 E CB . 50003 1 210 . 1 . 1 67 67 GLU N N 15 121.4 . . . . . . . . 266 E N . 50003 1 211 . 1 . 1 68 68 ASP H H 1 8.358 . . . . . . . . 267 D H . 50003 1 212 . 1 . 1 68 68 ASP CA C 13 54.71 . . . . . . . . 267 D CA . 50003 1 213 . 1 . 1 68 68 ASP CB C 13 41.56 . . . . . . . . 267 D CB . 50003 1 214 . 1 . 1 68 68 ASP N N 15 121.7 . . . . . . . . 267 D N . 50003 1 215 . 1 . 1 69 69 ASP H H 1 8.299 . . . . . . . . 268 D H . 50003 1 216 . 1 . 1 69 69 ASP CA C 13 54.73 . . . . . . . . 268 D CA . 50003 1 217 . 1 . 1 69 69 ASP CB C 13 41.49 . . . . . . . . 268 D CB . 50003 1 218 . 1 . 1 69 69 ASP N N 15 121.1 . . . . . . . . 268 D N . 50003 1 219 . 1 . 1 70 70 GLU H H 1 8.205 . . . . . . . . 269 E H . 50003 1 220 . 1 . 1 70 70 GLU CA C 13 56.73 . . . . . . . . 269 E CA . 50003 1 221 . 1 . 1 70 70 GLU CB C 13 30.49 . . . . . . . . 269 E CB . 50003 1 222 . 1 . 1 70 70 GLU N N 15 121 . . . . . . . . 269 E N . 50003 1 223 . 1 . 1 71 71 ILE H H 1 8.15 . . . . . . . . 270 I H . 50003 1 224 . 1 . 1 71 71 ILE CA C 13 61.23 . . . . . . . . 270 I CA . 50003 1 225 . 1 . 1 71 71 ILE CB C 13 38.99 . . . . . . . . 270 I CB . 50003 1 226 . 1 . 1 71 71 ILE N N 15 122.5 . . . . . . . . 270 I N . 50003 1 227 . 1 . 1 72 72 GLU H H 1 8.437 . . . . . . . . 271 E H . 50003 1 228 . 1 . 1 72 72 GLU CA C 13 56.73 . . . . . . . . 271 E CA . 50003 1 229 . 1 . 1 72 72 GLU CB C 13 30.8 . . . . . . . . 271 E CB . 50003 1 230 . 1 . 1 72 72 GLU N N 15 125.8 . . . . . . . . 271 E N . 50003 1 231 . 1 . 1 73 73 GLU H H 1 8.437 . . . . . . . . 272 E H . 50003 1 232 . 1 . 1 73 73 GLU CA C 13 56.78 . . . . . . . . 272 E CA . 50003 1 233 . 1 . 1 73 73 GLU CB C 13 30.73 . . . . . . . . 272 E CB . 50003 1 234 . 1 . 1 73 73 GLU N N 15 123.1 . . . . . . . . 272 E N . 50003 1 235 . 1 . 1 74 74 HIS H H 1 7.661 . . . . . . . . 273 H H . 50003 1 236 . 1 . 1 74 74 HIS CA C 13 59.4 . . . . . . . . 273 H CA . 50003 1 237 . 1 . 1 74 74 HIS CB C 13 39.61 . . . . . . . . 273 H CB . 50003 1 238 . 1 . 1 74 74 HIS N N 15 118.5 . . . . . . . . 273 H N . 50003 1 239 . 1 . 1 75 75 GLN H H 1 7.812 . . . . . . . . 274 Q H . 50003 1 240 . 1 . 1 75 75 GLN N N 15 120 . . . . . . . . 274 Q N . 50003 1 241 . 1 . 1 76 76 GLN H H 1 8.322 . . . . . . . . 275 Q H . 50003 1 242 . 1 . 1 76 76 GLN CA C 13 55.97 . . . . . . . . 275 Q CA . 50003 1 243 . 1 . 1 76 76 GLN N N 15 118.1 . . . . . . . . 275 Q N . 50003 1 244 . 1 . 1 77 77 GLU H H 1 8.581 . . . . . . . . 276 E H . 50003 1 245 . 1 . 1 77 77 GLU CA C 13 56.74 . . . . . . . . 276 E CA . 50003 1 246 . 1 . 1 77 77 GLU CB C 13 30.64 . . . . . . . . 276 E CB . 50003 1 247 . 1 . 1 77 77 GLU N N 15 122.9 . . . . . . . . 276 E N . 50003 1 248 . 1 . 1 78 78 ASP H H 1 8.456 . . . . . . . . 277 D H . 50003 1 249 . 1 . 1 78 78 ASP CA C 13 54.72 . . . . . . . . 277 D CA . 50003 1 250 . 1 . 1 78 78 ASP CB C 13 41.38 . . . . . . . . 277 D CB . 50003 1 251 . 1 . 1 78 78 ASP N N 15 121.8 . . . . . . . . 277 D N . 50003 1 252 . 1 . 1 79 79 GLN H H 1 8.333 . . . . . . . . 278 Q H . 50003 1 253 . 1 . 1 79 79 GLN CA C 13 55.84 . . . . . . . . 278 Q CA . 50003 1 254 . 1 . 1 79 79 GLN CB C 13 30.02 . . . . . . . . 278 Q CB . 50003 1 255 . 1 . 1 79 79 GLN N N 15 120.6 . . . . . . . . 278 Q N . 50003 1 256 . 1 . 1 80 80 ASP H H 1 8.383 . . . . . . . . 279 D H . 50003 1 257 . 1 . 1 80 80 ASP CA C 13 54.86 . . . . . . . . 279 D CA . 50003 1 258 . 1 . 1 80 80 ASP CB C 13 41.51 . . . . . . . . 279 D CB . 50003 1 259 . 1 . 1 80 80 ASP N N 15 122 . . . . . . . . 279 D N . 50003 1 260 . 1 . 1 81 81 GLU H H 1 8.322 . . . . . . . . 280 E H . 50003 1 261 . 1 . 1 81 81 GLU CA C 13 56.73 . . . . . . . . 280 E CA . 50003 1 262 . 1 . 1 81 81 GLU CB C 13 30.93 . . . . . . . . 280 E CB . 50003 1 263 . 1 . 1 81 81 GLU N N 15 121.4 . . . . . . . . 280 E N . 50003 1 264 . 1 . 1 82 82 TYR H H 1 7.729 . . . . . . . . 281 Y H . 50003 1 265 . 1 . 1 82 82 TYR CA C 13 59.43 . . . . . . . . 281 Y CA . 50003 1 266 . 1 . 1 82 82 TYR CB C 13 39.73 . . . . . . . . 281 Y CB . 50003 1 267 . 1 . 1 82 82 TYR N N 15 126 . . . . . . . . 281 Y N . 50003 1 stop_ save_