data_50525 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50525 _Entry.Title ; transmembrane domain of PD-L1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-21 _Entry.Accession_date 2020-10-21 _Entry.Last_release_date 2020-10-21 _Entry.Original_release_date 2020-10-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'transmembrane domain of PD-L1 in DMPC/DHPC bicelles' _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 Wen Maorong . . . 0000-0002-8632-8247 50525 2 Cao Yunlei . . . . 50525 3 Ouyang Bo . . . . 50525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 50525 '15N chemical shifts' 55 50525 '1H chemical shifts' 374 50525 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 . . 2022-03-16 2020-10-21 update BMRB 'update entry citation' 50525 1 . . 2021-10-22 2020-10-21 original author 'original release' 50525 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50525 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34429434 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; PD-L1 degradation is regulated by electrostatic membrane association of its cytoplasmic domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5106 _Citation.Page_last 5106 _Citation.Year 2021 _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 Maorong Wen M. . . . 50525 1 2 Yunlei Cao Y. . . . 50525 1 3 Bin Wu B. . . . 50525 1 4 Taoran Xiao T. . . . 50525 1 5 Ruiyu Cao R. . . . 50525 1 6 Qian Wang Q. . . . 50525 1 7 Xiwei Liu X. . . . 50525 1 8 Hongjuan Xue H. . . . 50525 1 9 Yang Yu Y. . . . 50525 1 10 Jialing Lin J. . . . 50525 1 11 Chenqi Xu C. . . . 50525 1 12 Jie Xu J. . . . 50525 1 13 Bo OuYang B. . . . 50525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50525 _Assembly.ID 1 _Assembly.Name 'PD-L1-TM monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PD-L1-TM monomer' 1 $entity_1 . . yes native no no . . . 50525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50525 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AHPPNERTHLVILGAILLAL GVALTFIFRLRKGRLLDVKK SGIQDTNSKKQSDTHLEET ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9NZQ7 . 'Programmed cell death 1 ligand 1' . . . . . . . . . . . . . . 50525 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 1 232 ALA . 50525 1 2 233 HIS . 50525 1 3 234 PRO . 50525 1 4 235 PRO . 50525 1 5 236 ASN . 50525 1 6 237 GLU . 50525 1 7 238 ARG . 50525 1 8 239 THR . 50525 1 9 240 HIS . 50525 1 10 241 LEU . 50525 1 11 242 VAL . 50525 1 12 243 ILE . 50525 1 13 244 LEU . 50525 1 14 245 GLY . 50525 1 15 246 ALA . 50525 1 16 247 ILE . 50525 1 17 248 LEU . 50525 1 18 249 LEU . 50525 1 19 250 ALA . 50525 1 20 251 LEU . 50525 1 21 252 GLY . 50525 1 22 253 VAL . 50525 1 23 254 ALA . 50525 1 24 255 LEU . 50525 1 25 256 THR . 50525 1 26 257 PHE . 50525 1 27 258 ILE . 50525 1 28 259 PHE . 50525 1 29 260 ARG . 50525 1 30 261 LEU . 50525 1 31 262 ARG . 50525 1 32 263 LYS . 50525 1 33 264 GLY . 50525 1 34 265 ARG . 50525 1 35 266 LEU . 50525 1 36 267 LEU . 50525 1 37 268 ASP . 50525 1 38 269 VAL . 50525 1 39 270 LYS . 50525 1 40 271 LYS . 50525 1 41 272 SER . 50525 1 42 273 GLY . 50525 1 43 274 ILE . 50525 1 44 275 GLN . 50525 1 45 276 ASP . 50525 1 46 277 THR . 50525 1 47 278 ASN . 50525 1 48 279 SER . 50525 1 49 280 LYS . 50525 1 50 281 LYS . 50525 1 51 282 GLN . 50525 1 52 283 SER . 50525 1 53 284 ASP . 50525 1 54 285 THR . 50525 1 55 286 HIS . 50525 1 56 287 LEU . 50525 1 57 288 GLU . 50525 1 58 289 GLU . 50525 1 59 290 THR . 50525 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 50525 1 . HIS 2 2 50525 1 . PRO 3 3 50525 1 . PRO 4 4 50525 1 . ASN 5 5 50525 1 . GLU 6 6 50525 1 . ARG 7 7 50525 1 . THR 8 8 50525 1 . HIS 9 9 50525 1 . LEU 10 10 50525 1 . VAL 11 11 50525 1 . ILE 12 12 50525 1 . LEU 13 13 50525 1 . GLY 14 14 50525 1 . ALA 15 15 50525 1 . ILE 16 16 50525 1 . LEU 17 17 50525 1 . LEU 18 18 50525 1 . ALA 19 19 50525 1 . LEU 20 20 50525 1 . GLY 21 21 50525 1 . VAL 22 22 50525 1 . ALA 23 23 50525 1 . LEU 24 24 50525 1 . THR 25 25 50525 1 . PHE 26 26 50525 1 . ILE 27 27 50525 1 . PHE 28 28 50525 1 . ARG 29 29 50525 1 . LEU 30 30 50525 1 . ARG 31 31 50525 1 . LYS 32 32 50525 1 . GLY 33 33 50525 1 . ARG 34 34 50525 1 . LEU 35 35 50525 1 . LEU 36 36 50525 1 . ASP 37 37 50525 1 . VAL 38 38 50525 1 . LYS 39 39 50525 1 . LYS 40 40 50525 1 . SER 41 41 50525 1 . GLY 42 42 50525 1 . ILE 43 43 50525 1 . GLN 44 44 50525 1 . ASP 45 45 50525 1 . THR 46 46 50525 1 . ASN 47 47 50525 1 . SER 48 48 50525 1 . LYS 49 49 50525 1 . LYS 50 50 50525 1 . GLN 51 51 50525 1 . SER 52 52 50525 1 . ASP 53 53 50525 1 . THR 54 54 50525 1 . HIS 55 55 50525 1 . LEU 56 56 50525 1 . GLU 57 57 50525 1 . GLU 58 58 50525 1 . THR 59 59 50525 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 50525 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50525 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 50525 _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 BL21(DE3) . . plasmid . . pET28a . . . 50525 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50525 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 15N-13C-2H-PD-L1-TM, 30 mM DMPC, 60 mM DHPC' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50525 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50525 1 3 DMPC 'natural abundance' . . . . . . 30 . . mM . . . . 50525 1 4 DHPC 'natural abundance' . . . . . . 60 . . mM . . . . 50525 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50525 _Sample.ID 2 _Sample.Name sample2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 15N-13C-PD-L1-TM, 30 mM 2H-DMPC, 60 mM 2H-DHPC' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50525 2 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50525 2 3 DMPC [U-2H] . . . . . . 30 . . mM . . . . 50525 2 4 DHPC [U-2H] . . . . . . 60 . . mM . . . . 50525 2 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 50525 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 50525 1 pressure 1 . atm 50525 1 temperature 310 . K 50525 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50525 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50525 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50525 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50525 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50525 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50525 3 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 50525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50525 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50525 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50525 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50525 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50525 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50525 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50525 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50525 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50525 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50525 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 50525 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50525 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50525 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50525 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 50525 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift for PD-L1-TM' _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 2 '3D HNCA' . . . 50525 1 3 '3D HN(CA)CO' . . . 50525 1 5 '3D HNCACB' . . . 50525 1 6 '3D 1H-15N NOESY' . . . 50525 1 7 '3D 1H-13C NOESY' . . . 50525 1 8 '2D 1H-13C HSQC' . . . 50525 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 3 $software_3 . . 50525 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 4 4 PRO C C 13 176.410 0.000 . 1 . . . . . 235 P C . 50525 1 2 . 1 . 1 4 4 PRO CA C 13 62.660 0.000 . 1 . . . . . 235 P CA . 50525 1 3 . 1 . 1 4 4 PRO CB C 13 30.990 0.000 . 1 . . . . . 235 P CB . 50525 1 4 . 1 . 1 5 5 ASN H H 1 8.394 0.000 . 1 . . . . . 236 N HN . 50525 1 5 . 1 . 1 5 5 ASN HA H 1 4.509 0.002 . 1 . . . . . 236 N HA . 50525 1 6 . 1 . 1 5 5 ASN HB2 H 1 2.842 0.004 . 2 . . . . . 236 N QB . 50525 1 7 . 1 . 1 5 5 ASN HB3 H 1 2.842 0.004 . 2 . . . . . 236 N QB . 50525 1 8 . 1 . 1 5 5 ASN C C 13 175.160 0.000 . 1 . . . . . 236 N C . 50525 1 9 . 1 . 1 5 5 ASN CA C 13 52.820 0.000 . 1 . . . . . 236 N CA . 50525 1 10 . 1 . 1 5 5 ASN CB C 13 37.840 0.000 . 1 . . . . . 236 N CB . 50525 1 11 . 1 . 1 5 5 ASN N N 15 118.200 0.000 . 1 . . . . . 236 N N . 50525 1 12 . 1 . 1 6 6 GLU H H 1 8.394 0.000 . 1 . . . . . 237 E HN . 50525 1 13 . 1 . 1 6 6 GLU HA H 1 4.209 0.016 . 1 . . . . . 237 E HA . 50525 1 14 . 1 . 1 6 6 GLU HB2 H 1 2.018 0.024 . 1 . . . . . 237 E HB2 . 50525 1 15 . 1 . 1 6 6 GLU HB3 H 1 2.126 0.020 . 1 . . . . . 237 E HB3 . 50525 1 16 . 1 . 1 6 6 GLU HG2 H 1 2.339 0.010 . 2 . . . . . 237 E QG . 50525 1 17 . 1 . 1 6 6 GLU HG3 H 1 2.339 0.010 . 2 . . . . . 237 E QG . 50525 1 18 . 1 . 1 6 6 GLU C C 13 176.900 0.000 . 1 . . . . . 237 E C . 50525 1 19 . 1 . 1 6 6 GLU CA C 13 57.360 0.000 . 1 . . . . . 237 E CA . 50525 1 20 . 1 . 1 6 6 GLU CB C 13 28.970 0.000 . 1 . . . . . 237 E CB . 50525 1 21 . 1 . 1 6 6 GLU N N 15 121.604 0.000 . 1 . . . . . 237 E N . 50525 1 22 . 1 . 1 7 7 ARG H H 1 8.367 0.000 . 1 . . . . . 238 R HN . 50525 1 23 . 1 . 1 7 7 ARG HA H 1 4.220 0.015 . 1 . . . . . 238 R HA . 50525 1 24 . 1 . 1 7 7 ARG HB2 H 1 1.959 0.002 . 2 . . . . . 238 R QB . 50525 1 25 . 1 . 1 7 7 ARG HB3 H 1 1.959 0.002 . 2 . . . . . 238 R QB . 50525 1 26 . 1 . 1 7 7 ARG HG2 H 1 1.744 0.001 . 2 . . . . . 238 R QG . 50525 1 27 . 1 . 1 7 7 ARG HG3 H 1 1.744 0.001 . 2 . . . . . 238 R QG . 50525 1 28 . 1 . 1 7 7 ARG HD2 H 1 3.231 0.000 . 2 . . . . . 238 R QD . 50525 1 29 . 1 . 1 7 7 ARG HD3 H 1 3.231 0.000 . 2 . . . . . 238 R QD . 50525 1 30 . 1 . 1 7 7 ARG C C 13 176.970 0.000 . 1 . . . . . 238 R C . 50525 1 31 . 1 . 1 7 7 ARG CA C 13 57.410 0.000 . 1 . . . . . 238 R CA . 50525 1 32 . 1 . 1 7 7 ARG CB C 13 29.080 0.000 . 1 . . . . . 238 R CB . 50525 1 33 . 1 . 1 7 7 ARG N N 15 120.209 0.000 . 1 . . . . . 238 R N . 50525 1 34 . 1 . 1 8 8 THR H H 1 7.873 0.000 . 1 . . . . . 239 T HN . 50525 1 35 . 1 . 1 8 8 THR HA H 1 4.193 0.008 . 1 . . . . . 239 T HA . 50525 1 36 . 1 . 1 8 8 THR HB H 1 3.897 0.004 . 1 . . . . . 239 T HB . 50525 1 37 . 1 . 1 8 8 THR HG21 H 1 1.257 0.000 . 1 . . . . . 239 T QG2 . 50525 1 38 . 1 . 1 8 8 THR HG22 H 1 1.257 0.000 . 1 . . . . . 239 T QG2 . 50525 1 39 . 1 . 1 8 8 THR HG23 H 1 1.257 0.000 . 1 . . . . . 239 T QG2 . 50525 1 40 . 1 . 1 8 8 THR C C 13 175.460 0.000 . 1 . . . . . 239 T C . 50525 1 41 . 1 . 1 8 8 THR CA C 13 65.160 0.000 . 1 . . . . . 239 T CA . 50525 1 42 . 1 . 1 8 8 THR CB C 13 67.870 0.000 . 1 . . . . . 239 T CB . 50525 1 43 . 1 . 1 8 8 THR CG2 C 13 22.434 0.000 . 1 . . . . . 239 T CG2 . 50525 1 44 . 1 . 1 8 8 THR N N 15 115.287 0.000 . 1 . . . . . 239 T N . 50525 1 45 . 1 . 1 9 9 HIS H H 1 8.134 0.000 . 1 . . . . . 240 H HN . 50525 1 46 . 1 . 1 9 9 HIS HA H 1 4.391 0.005 . 1 . . . . . 240 H HA . 50525 1 47 . 1 . 1 9 9 HIS HB2 H 1 3.315 0.021 . 1 . . . . . 240 H HB2 . 50525 1 48 . 1 . 1 9 9 HIS HB3 H 1 3.146 0.002 . 1 . . . . . 240 H HB3 . 50525 1 49 . 1 . 1 9 9 HIS C C 13 176.280 0.000 . 1 . . . . . 240 H C . 50525 1 50 . 1 . 1 9 9 HIS CA C 13 58.180 0.000 . 1 . . . . . 240 H CA . 50525 1 51 . 1 . 1 9 9 HIS CB C 13 29.140 0.000 . 1 . . . . . 240 H CB . 50525 1 52 . 1 . 1 9 9 HIS N N 15 119.143 0.000 . 1 . . . . . 240 H N . 50525 1 53 . 1 . 1 10 10 LEU H H 1 7.716 0.000 . 1 . . . . . 241 L HN . 50525 1 54 . 1 . 1 10 10 LEU HA H 1 4.081 0.010 . 1 . . . . . 241 L HA . 50525 1 55 . 1 . 1 10 10 LEU HB2 H 1 1.973 0.000 . 2 . . . . . 241 L QB . 50525 1 56 . 1 . 1 10 10 LEU HB3 H 1 1.973 0.000 . 2 . . . . . 241 L QB . 50525 1 57 . 1 . 1 10 10 LEU HG H 1 1.547 0.017 . 1 . . . . . 241 L HG . 50525 1 58 . 1 . 1 10 10 LEU HD11 H 1 0.930 0.000 . 2 . . . . . 241 L QD1 . 50525 1 59 . 1 . 1 10 10 LEU HD12 H 1 0.930 0.000 . 2 . . . . . 241 L QD1 . 50525 1 60 . 1 . 1 10 10 LEU HD13 H 1 0.930 0.000 . 2 . . . . . 241 L QD1 . 50525 1 61 . 1 . 1 10 10 LEU HD21 H 1 0.934 0.000 . 2 . . . . . 241 L QD2 . 50525 1 62 . 1 . 1 10 10 LEU HD22 H 1 0.934 0.000 . 2 . . . . . 241 L QD2 . 50525 1 63 . 1 . 1 10 10 LEU HD23 H 1 0.934 0.000 . 2 . . . . . 241 L QD2 . 50525 1 64 . 1 . 1 10 10 LEU C C 13 178.090 0.000 . 1 . . . . . 241 L C . 50525 1 65 . 1 . 1 10 10 LEU CA C 13 57.050 0.000 . 1 . . . . . 241 L CA . 50525 1 66 . 1 . 1 10 10 LEU CB C 13 40.520 0.000 . 1 . . . . . 241 L CB . 50525 1 67 . 1 . 1 10 10 LEU CD1 C 13 25.380 0.000 . 1 . . . . . 241 L CD1 . 50525 1 68 . 1 . 1 10 10 LEU CD2 C 13 23.650 0.000 . 1 . . . . . 241 L CD2 . 50525 1 69 . 1 . 1 10 10 LEU N N 15 119.020 0.000 . 1 . . . . . 241 L N . 50525 1 70 . 1 . 1 11 11 VAL H H 1 7.819 0.000 . 1 . . . . . 242 V HN . 50525 1 71 . 1 . 1 11 11 VAL HA H 1 3.644 0.011 . 1 . . . . . 242 V HA . 50525 1 72 . 1 . 1 11 11 VAL HB H 1 2.324 0.005 . 1 . . . . . 242 V HB . 50525 1 73 . 1 . 1 11 11 VAL HG11 H 1 1.121 0.010 . 2 . . . . . 242 V QG1 . 50525 1 74 . 1 . 1 11 11 VAL HG12 H 1 1.121 0.010 . 2 . . . . . 242 V QG1 . 50525 1 75 . 1 . 1 11 11 VAL HG13 H 1 1.121 0.010 . 2 . . . . . 242 V QG1 . 50525 1 76 . 1 . 1 11 11 VAL HG21 H 1 0.947 0.002 . 2 . . . . . 242 V QG2 . 50525 1 77 . 1 . 1 11 11 VAL HG22 H 1 0.947 0.002 . 2 . . . . . 242 V QG2 . 50525 1 78 . 1 . 1 11 11 VAL HG23 H 1 0.947 0.002 . 2 . . . . . 242 V QG2 . 50525 1 79 . 1 . 1 11 11 VAL C C 13 176.940 0.000 . 1 . . . . . 242 V C . 50525 1 80 . 1 . 1 11 11 VAL CA C 13 65.800 0.000 . 1 . . . . . 242 V CA . 50525 1 81 . 1 . 1 11 11 VAL CB C 13 30.160 0.000 . 1 . . . . . 242 V CB . 50525 1 82 . 1 . 1 11 11 VAL CG1 C 13 23.167 0.000 . 1 . . . . . 242 V CG1 . 50525 1 83 . 1 . 1 11 11 VAL CG2 C 13 21.702 0.000 . 1 . . . . . 242 V CG2 . 50525 1 84 . 1 . 1 11 11 VAL N N 15 118.979 0.000 . 1 . . . . . 242 V N . 50525 1 85 . 1 . 1 12 12 ILE H H 1 7.812 0.000 . 1 . . . . . 243 I HN . 50525 1 86 . 1 . 1 12 12 ILE HA H 1 3.783 0.221 . 1 . . . . . 243 I HA . 50525 1 87 . 1 . 1 12 12 ILE HB H 1 2.013 0.011 . 1 . . . . . 243 I HB . 50525 1 88 . 1 . 1 12 12 ILE HG12 H 1 1.236 0.000 . 2 . . . . . 243 I QG1 . 50525 1 89 . 1 . 1 12 12 ILE HG13 H 1 1.236 0.000 . 2 . . . . . 243 I QG1 . 50525 1 90 . 1 . 1 12 12 ILE HG21 H 1 0.956 0.000 . 1 . . . . . 243 I QG2 . 50525 1 91 . 1 . 1 12 12 ILE HG22 H 1 0.956 0.000 . 1 . . . . . 243 I QG2 . 50525 1 92 . 1 . 1 12 12 ILE HG23 H 1 0.956 0.000 . 1 . . . . . 243 I QG2 . 50525 1 93 . 1 . 1 12 12 ILE HD11 H 1 0.896 0.000 . 1 . . . . . 243 I QD1 . 50525 1 94 . 1 . 1 12 12 ILE HD12 H 1 0.896 0.000 . 1 . . . . . 243 I QD1 . 50525 1 95 . 1 . 1 12 12 ILE HD13 H 1 0.896 0.000 . 1 . . . . . 243 I QD1 . 50525 1 96 . 1 . 1 12 12 ILE C C 13 176.940 0.000 . 1 . . . . . 243 I C . 50525 1 97 . 1 . 1 12 12 ILE CA C 13 64.410 0.000 . 1 . . . . . 243 I CA . 50525 1 98 . 1 . 1 12 12 ILE CB C 13 36.060 0.000 . 1 . . . . . 243 I CB . 50525 1 99 . 1 . 1 12 12 ILE CG2 C 13 17.686 0.000 . 1 . . . . . 243 I CG2 . 50525 1 100 . 1 . 1 12 12 ILE CD1 C 13 13.455 0.000 . 1 . . . . . 243 I CD1 . 50525 1 101 . 1 . 1 12 12 ILE N N 15 119.143 0.000 . 1 . . . . . 243 I N . 50525 1 102 . 1 . 1 13 13 LEU H H 1 8.086 0.000 . 1 . . . . . 244 L HN . 50525 1 103 . 1 . 1 13 13 LEU HA H 1 4.044 0.017 . 1 . . . . . 244 L HA . 50525 1 104 . 1 . 1 13 13 LEU HB2 H 1 1.780 0.009 . 2 . . . . . 244 L QB . 50525 1 105 . 1 . 1 13 13 LEU HB3 H 1 1.780 0.009 . 2 . . . . . 244 L QB . 50525 1 106 . 1 . 1 13 13 LEU HD11 H 1 0.918 0.000 . 2 . . . . . 244 L QD1 . 50525 1 107 . 1 . 1 13 13 LEU HD12 H 1 0.918 0.000 . 2 . . . . . 244 L QD1 . 50525 1 108 . 1 . 1 13 13 LEU HD13 H 1 0.918 0.000 . 2 . . . . . 244 L QD1 . 50525 1 109 . 1 . 1 13 13 LEU HD21 H 1 0.936 0.000 . 2 . . . . . 244 L QD2 . 50525 1 110 . 1 . 1 13 13 LEU HD22 H 1 0.936 0.000 . 2 . . . . . 244 L QD2 . 50525 1 111 . 1 . 1 13 13 LEU HD23 H 1 0.936 0.000 . 2 . . . . . 244 L QD2 . 50525 1 112 . 1 . 1 13 13 LEU C C 13 178.280 0.000 . 1 . . . . . 244 L C . 50525 1 113 . 1 . 1 13 13 LEU CA C 13 57.520 0.000 . 1 . . . . . 244 L CA . 50525 1 114 . 1 . 1 13 13 LEU CB C 13 40.350 0.000 . 1 . . . . . 244 L CB . 50525 1 115 . 1 . 1 13 13 LEU CD1 C 13 24.998 0.000 . 1 . . . . . 244 L CD1 . 50525 1 116 . 1 . 1 13 13 LEU CD2 C 13 24.193 0.000 . 1 . . . . . 244 L CD2 . 50525 1 117 . 1 . 1 13 13 LEU N N 15 119.225 0.000 . 1 . . . . . 244 L N . 50525 1 118 . 1 . 1 14 14 GLY H H 1 8.558 0.000 . 1 . . . . . 245 G HN . 50525 1 119 . 1 . 1 14 14 GLY HA2 H 1 3.631 0.011 . 2 . . . . . 245 G QA . 50525 1 120 . 1 . 1 14 14 GLY HA3 H 1 3.631 0.011 . 2 . . . . . 245 G QA . 50525 1 121 . 1 . 1 14 14 GLY C C 13 173.710 0.000 . 1 . . . . . 245 G C . 50525 1 122 . 1 . 1 14 14 GLY CA C 13 46.840 0.000 . 1 . . . . . 245 G CA . 50525 1 123 . 1 . 1 14 14 GLY N N 15 105.813 0.000 . 1 . . . . . 245 G N . 50525 1 124 . 1 . 1 15 15 ALA H H 1 8.387 0.000 . 1 . . . . . 246 A HN . 50525 1 125 . 1 . 1 15 15 ALA HA H 1 4.013 0.008 . 1 . . . . . 246 A HA . 50525 1 126 . 1 . 1 15 15 ALA HB1 H 1 1.526 0.013 . 1 . . . . . 246 A HB# . 50525 1 127 . 1 . 1 15 15 ALA HB2 H 1 1.526 0.013 . 1 . . . . . 246 A HB# . 50525 1 128 . 1 . 1 15 15 ALA HB3 H 1 1.526 0.013 . 1 . . . . . 246 A HB# . 50525 1 129 . 1 . 1 15 15 ALA C C 13 178.470 0.000 . 1 . . . . . 246 A C . 50525 1 130 . 1 . 1 15 15 ALA CA C 13 54.790 0.000 . 1 . . . . . 246 A CA . 50525 1 131 . 1 . 1 15 15 ALA CB C 13 17.050 0.000 . 1 . . . . . 246 A CB . 50525 1 132 . 1 . 1 15 15 ALA N N 15 123.614 0.000 . 1 . . . . . 246 A N . 50525 1 133 . 1 . 1 16 16 ILE H H 1 8.168 0.000 . 1 . . . . . 247 I HN . 50525 1 134 . 1 . 1 16 16 ILE HA H 1 3.613 0.006 . 1 . . . . . 247 I HA . 50525 1 135 . 1 . 1 16 16 ILE HB H 1 2.043 0.013 . 1 . . . . . 247 I HB . 50525 1 136 . 1 . 1 16 16 ILE HG21 H 1 0.953 0.003 . 1 . . . . . 247 I QG2 . 50525 1 137 . 1 . 1 16 16 ILE HG22 H 1 0.953 0.003 . 1 . . . . . 247 I QG2 . 50525 1 138 . 1 . 1 16 16 ILE HG23 H 1 0.953 0.003 . 1 . . . . . 247 I QG2 . 50525 1 139 . 1 . 1 16 16 ILE HD11 H 1 0.847 0.000 . 1 . . . . . 247 I QD1 . 50525 1 140 . 1 . 1 16 16 ILE HD12 H 1 0.847 0.000 . 1 . . . . . 247 I QD1 . 50525 1 141 . 1 . 1 16 16 ILE HD13 H 1 0.847 0.000 . 1 . . . . . 247 I QD1 . 50525 1 142 . 1 . 1 16 16 ILE C C 13 177.080 0.000 . 1 . . . . . 247 I C . 50525 1 143 . 1 . 1 16 16 ILE CA C 13 64.740 0.000 . 1 . . . . . 247 I CA . 50525 1 144 . 1 . 1 16 16 ILE CB C 13 36.710 0.000 . 1 . . . . . 247 I CB . 50525 1 145 . 1 . 1 16 16 ILE CG2 C 13 17.129 0.000 . 1 . . . . . 247 I CG2 . 50525 1 146 . 1 . 1 16 16 ILE CD1 C 13 13.993 0.000 . 1 . . . . . 247 I CD1 . 50525 1 147 . 1 . 1 16 16 ILE N N 15 117.748 0.000 . 1 . . . . . 247 I N . 50525 1 148 . 1 . 1 17 17 LEU H H 1 8.305 0.000 . 1 . . . . . 248 L HN . 50525 1 149 . 1 . 1 17 17 LEU HA H 1 4.024 0.003 . 1 . . . . . 248 L HA . 50525 1 150 . 1 . 1 17 17 LEU HB2 H 1 1.984 0.000 . 2 . . . . . 248 L QB . 50525 1 151 . 1 . 1 17 17 LEU HB3 H 1 1.984 0.000 . 2 . . . . . 248 L QB . 50525 1 152 . 1 . 1 17 17 LEU HG H 1 1.465 0.000 . 1 . . . . . 248 L HG . 50525 1 153 . 1 . 1 17 17 LEU HD11 H 1 0.873 0.000 . 2 . . . . . 248 L QD1 . 50525 1 154 . 1 . 1 17 17 LEU HD12 H 1 0.873 0.000 . 2 . . . . . 248 L QD1 . 50525 1 155 . 1 . 1 17 17 LEU HD13 H 1 0.873 0.000 . 2 . . . . . 248 L QD1 . 50525 1 156 . 1 . 1 17 17 LEU HD21 H 1 0.864 0.000 . 2 . . . . . 248 L QD2 . 50525 1 157 . 1 . 1 17 17 LEU HD22 H 1 0.864 0.000 . 2 . . . . . 248 L QD2 . 50525 1 158 . 1 . 1 17 17 LEU HD23 H 1 0.864 0.000 . 2 . . . . . 248 L QD2 . 50525 1 159 . 1 . 1 17 17 LEU C C 13 178.420 0.000 . 1 . . . . . 248 L C . 50525 1 160 . 1 . 1 17 17 LEU CA C 13 57.510 0.000 . 1 . . . . . 248 L CA . 50525 1 161 . 1 . 1 17 17 LEU CB C 13 40.350 0.000 . 1 . . . . . 248 L CB . 50525 1 162 . 1 . 1 17 17 LEU CD1 C 13 24.926 0.000 . 1 . . . . . 248 L CD1 . 50525 1 163 . 1 . 1 17 17 LEU CD2 C 13 23.109 0.000 . 1 . . . . . 248 L CD2 . 50525 1 164 . 1 . 1 17 17 LEU N N 15 119.389 0.000 . 1 . . . . . 248 L N . 50525 1 165 . 1 . 1 18 18 LEU H H 1 8.339 0.000 . 1 . . . . . 249 L HN . 50525 1 166 . 1 . 1 18 18 LEU HA H 1 4.030 0.009 . 1 . . . . . 249 L HA . 50525 1 167 . 1 . 1 18 18 LEU HB2 H 1 1.757 0.004 . 2 . . . . . 249 L QB . 50525 1 168 . 1 . 1 18 18 LEU HB3 H 1 1.757 0.004 . 2 . . . . . 249 L QB . 50525 1 169 . 1 . 1 18 18 LEU HG H 1 1.480 0.000 . 1 . . . . . 249 L HG . 50525 1 170 . 1 . 1 18 18 LEU HD11 H 1 0.869 0.000 . 2 . . . . . 249 L QD1 . 50525 1 171 . 1 . 1 18 18 LEU HD12 H 1 0.869 0.000 . 2 . . . . . 249 L QD1 . 50525 1 172 . 1 . 1 18 18 LEU HD13 H 1 0.869 0.000 . 2 . . . . . 249 L QD1 . 50525 1 173 . 1 . 1 18 18 LEU HD21 H 1 0.892 0.000 . 2 . . . . . 249 L QD2 . 50525 1 174 . 1 . 1 18 18 LEU HD22 H 1 0.892 0.000 . 2 . . . . . 249 L QD2 . 50525 1 175 . 1 . 1 18 18 LEU HD23 H 1 0.892 0.000 . 2 . . . . . 249 L QD2 . 50525 1 176 . 1 . 1 18 18 LEU C C 13 177.730 0.000 . 1 . . . . . 249 L C . 50525 1 177 . 1 . 1 18 18 LEU CA C 13 57.460 0.000 . 1 . . . . . 249 L CA . 50525 1 178 . 1 . 1 18 18 LEU CB C 13 40.460 0.000 . 1 . . . . . 249 L CB . 50525 1 179 . 1 . 1 18 18 LEU CD1 C 13 25.488 0.000 . 1 . . . . . 249 L CD1 . 50525 1 180 . 1 . 1 18 18 LEU CD2 C 13 24.586 0.000 . 1 . . . . . 249 L CD2 . 50525 1 181 . 1 . 1 18 18 LEU N N 15 119.348 0.000 . 1 . . . . . 249 L N . 50525 1 182 . 1 . 1 19 19 ALA H H 1 8.319 0.000 . 1 . . . . . 250 A HN . 50525 1 183 . 1 . 1 19 19 ALA HA H 1 3.885 0.010 . 1 . . . . . 250 A HA . 50525 1 184 . 1 . 1 19 19 ALA HB1 H 1 1.490 0.000 . 1 . . . . . 250 A HB# . 50525 1 185 . 1 . 1 19 19 ALA HB2 H 1 1.490 0.000 . 1 . . . . . 250 A HB# . 50525 1 186 . 1 . 1 19 19 ALA HB3 H 1 1.490 0.000 . 1 . . . . . 250 A HB# . 50525 1 187 . 1 . 1 19 19 ALA C C 13 178.850 0.000 . 1 . . . . . 250 A C . 50525 1 188 . 1 . 1 19 19 ALA CA C 13 54.870 0.000 . 1 . . . . . 250 A CA . 50525 1 189 . 1 . 1 19 19 ALA CB C 13 16.990 0.000 . 1 . . . . . 250 A CB . 50525 1 190 . 1 . 1 19 19 ALA N N 15 121.112 0.000 . 1 . . . . . 250 A N . 50525 1 191 . 1 . 1 20 20 LEU H H 1 8.504 0.000 . 1 . . . . . 251 L HN . 50525 1 192 . 1 . 1 20 20 LEU HA H 1 4.025 0.008 . 1 . . . . . 251 L HA . 50525 1 193 . 1 . 1 20 20 LEU HB2 H 1 1.887 0.015 . 2 . . . . . 251 L QB . 50525 1 194 . 1 . 1 20 20 LEU HB3 H 1 1.887 0.015 . 2 . . . . . 251 L QB . 50525 1 195 . 1 . 1 20 20 LEU HG H 1 1.655 0.007 . 1 . . . . . 251 L HG . 50525 1 196 . 1 . 1 20 20 LEU HD11 H 1 0.922 0.000 . 2 . . . . . 251 L QD1 . 50525 1 197 . 1 . 1 20 20 LEU HD12 H 1 0.922 0.000 . 2 . . . . . 251 L QD1 . 50525 1 198 . 1 . 1 20 20 LEU HD13 H 1 0.922 0.000 . 2 . . . . . 251 L QD1 . 50525 1 199 . 1 . 1 20 20 LEU HD21 H 1 0.847 0.000 . 2 . . . . . 251 L QD2 . 50525 1 200 . 1 . 1 20 20 LEU HD22 H 1 0.847 0.000 . 2 . . . . . 251 L QD2 . 50525 1 201 . 1 . 1 20 20 LEU HD23 H 1 0.847 0.000 . 2 . . . . . 251 L QD2 . 50525 1 202 . 1 . 1 20 20 LEU C C 13 178.350 0.000 . 1 . . . . . 251 L C . 50525 1 203 . 1 . 1 20 20 LEU CA C 13 57.150 0.000 . 1 . . . . . 251 L CA . 50525 1 204 . 1 . 1 20 20 LEU CB C 13 40.520 0.000 . 1 . . . . . 251 L CB . 50525 1 205 . 1 . 1 20 20 LEU CD2 C 13 24.105 0.000 . 1 . . . . . 251 L CD2 . 50525 1 206 . 1 . 1 20 20 LEU N N 15 117.543 0.000 . 1 . . . . . 251 L N . 50525 1 207 . 1 . 1 21 21 GLY H H 1 8.675 0.000 . 1 . . . . . 252 G HN . 50525 1 208 . 1 . 1 21 21 GLY HA2 H 1 3.658 0.028 . 2 . . . . . 252 G QA . 50525 1 209 . 1 . 1 21 21 GLY HA3 H 1 3.658 0.028 . 2 . . . . . 252 G QA . 50525 1 210 . 1 . 1 21 21 GLY C C 13 175.750 0.000 . 1 . . . . . 252 G C . 50525 1 211 . 1 . 1 21 21 GLY CA C 13 46.800 0.000 . 1 . . . . . 252 G CA . 50525 1 212 . 1 . 1 21 21 GLY N N 15 107.248 0.000 . 1 . . . . . 252 G N . 50525 1 213 . 1 . 1 22 22 VAL H H 1 8.675 0.000 . 1 . . . . . 253 V HN . 50525 1 214 . 1 . 1 22 22 VAL HA H 1 3.640 0.005 . 1 . . . . . 253 V HA . 50525 1 215 . 1 . 1 22 22 VAL HB H 1 2.280 0.000 . 1 . . . . . 253 V HB . 50525 1 216 . 1 . 1 22 22 VAL HG11 H 1 1.088 0.000 . 2 . . . . . 253 V QG1 . 50525 1 217 . 1 . 1 22 22 VAL HG12 H 1 1.088 0.000 . 2 . . . . . 253 V QG1 . 50525 1 218 . 1 . 1 22 22 VAL HG13 H 1 1.088 0.000 . 2 . . . . . 253 V QG1 . 50525 1 219 . 1 . 1 22 22 VAL HG21 H 1 0.956 0.000 . 2 . . . . . 253 V QG2 . 50525 1 220 . 1 . 1 22 22 VAL HG22 H 1 0.956 0.000 . 2 . . . . . 253 V QG2 . 50525 1 221 . 1 . 1 22 22 VAL HG23 H 1 0.956 0.000 . 2 . . . . . 253 V QG2 . 50525 1 222 . 1 . 1 22 22 VAL C C 13 177.080 0.000 . 1 . . . . . 253 V C . 50525 1 223 . 1 . 1 22 22 VAL CA C 13 66.300 0.000 . 1 . . . . . 253 V CA . 50525 1 224 . 1 . 1 22 22 VAL CB C 13 30.280 0.000 . 1 . . . . . 253 V CB . 50525 1 225 . 1 . 1 22 22 VAL CG1 C 13 23.251 0.000 . 1 . . . . . 253 V CG1 . 50525 1 226 . 1 . 1 22 22 VAL CG2 C 13 21.936 0.000 . 1 . . . . . 253 V CG2 . 50525 1 227 . 1 . 1 22 22 VAL N N 15 124.065 0.000 . 1 . . . . . 253 V N . 50525 1 228 . 1 . 1 23 23 ALA H H 1 8.462 0.000 . 1 . . . . . 254 A HN . 50525 1 229 . 1 . 1 23 23 ALA HA H 1 4.062 0.017 . 1 . . . . . 254 A HA . 50525 1 230 . 1 . 1 23 23 ALA HB1 H 1 1.527 0.010 . 1 . . . . . 254 A HB# . 50525 1 231 . 1 . 1 23 23 ALA HB2 H 1 1.527 0.010 . 1 . . . . . 254 A HB# . 50525 1 232 . 1 . 1 23 23 ALA HB3 H 1 1.527 0.010 . 1 . . . . . 254 A HB# . 50525 1 233 . 1 . 1 23 23 ALA C C 13 178.960 0.000 . 1 . . . . . 254 A C . 50525 1 234 . 1 . 1 23 23 ALA CA C 13 55.110 0.000 . 1 . . . . . 254 A CA . 50525 1 235 . 1 . 1 23 23 ALA CB C 13 17.05 0.000 . 1 . . . . . 254 A CB . 50525 1 236 . 1 . 1 23 23 ALA N N 15 122.342 0.000 . 1 . . . . . 254 A N . 50525 1 237 . 1 . 1 24 24 LEU H H 1 8.702 0.000 . 1 . . . . . 255 L HN . 50525 1 238 . 1 . 1 24 24 LEU HA H 1 4.060 0.008 . 1 . . . . . 255 L HA . 50525 1 239 . 1 . 1 24 24 LEU HB2 H 1 1.982 0.022 . 2 . . . . . 255 L QB . 50525 1 240 . 1 . 1 24 24 LEU HB3 H 1 1.982 0.022 . 2 . . . . . 255 L QB . 50525 1 241 . 1 . 1 24 24 LEU HG H 1 1.529 0.004 . 1 . . . . . 255 L HG . 50525 1 242 . 1 . 1 24 24 LEU HD11 H 1 0.901 0.000 . 2 . . . . . 255 L QD1 . 50525 1 243 . 1 . 1 24 24 LEU HD12 H 1 0.901 0.000 . 2 . . . . . 255 L QD1 . 50525 1 244 . 1 . 1 24 24 LEU HD13 H 1 0.901 0.000 . 2 . . . . . 255 L QD1 . 50525 1 245 . 1 . 1 24 24 LEU HD21 H 1 0.919 0.000 . 2 . . . . . 255 L QD2 . 50525 1 246 . 1 . 1 24 24 LEU HD22 H 1 0.919 0.000 . 2 . . . . . 255 L QD2 . 50525 1 247 . 1 . 1 24 24 LEU HD23 H 1 0.919 0.000 . 2 . . . . . 255 L QD2 . 50525 1 248 . 1 . 1 24 24 LEU C C 13 178.030 0.000 . 1 . . . . . 255 L C . 50525 1 249 . 1 . 1 24 24 LEU CA C 13 57.240 0.000 . 1 . . . . . 255 L CA . 50525 1 250 . 1 . 1 24 24 LEU CB C 13 40.520 0.000 . 1 . . . . . 255 L CB . 50525 1 251 . 1 . 1 24 24 LEU CD1 C 13 25.571 0.000 . 1 . . . . . 255 L CD1 . 50525 1 252 . 1 . 1 24 24 LEU CD2 C 13 23.568 0.000 . 1 . . . . . 255 L CD2 . 50525 1 253 . 1 . 1 24 24 LEU N N 15 116.026 0.000 . 1 . . . . . 255 L N . 50525 1 254 . 1 . 1 25 25 THR H H 1 7.873 0.000 . 1 . . . . . 256 T HN . 50525 1 255 . 1 . 1 25 25 THR HA H 1 4.135 0.212 . 1 . . . . . 256 T HA . 50525 1 256 . 1 . 1 25 25 THR HB H 1 3.942 0.006 . 1 . . . . . 256 T HB . 50525 1 257 . 1 . 1 25 25 THR HG21 H 1 1.198 0.015 . 1 . . . . . 256 T QG2 . 50525 1 258 . 1 . 1 25 25 THR HG22 H 1 1.198 0.015 . 1 . . . . . 256 T QG2 . 50525 1 259 . 1 . 1 25 25 THR HG23 H 1 1.198 0.015 . 1 . . . . . 256 T QG2 . 50525 1 260 . 1 . 1 25 25 THR C C 13 175.990 0.000 . 1 . . . . . 256 T C . 50525 1 261 . 1 . 1 25 25 THR CA C 13 67.020 0.000 . 1 . . . . . 256 T CA . 50525 1 262 . 1 . 1 25 25 THR CG2 C 13 21.672 0.000 . 1 . . . . . 256 T CG2 . 50525 1 263 . 1 . 1 25 25 THR N N 15 115.657 0.000 . 1 . . . . . 256 T N . 50525 1 264 . 1 . 1 26 26 PHE H H 1 8.161 0.000 . 1 . . . . . 257 F HN . 50525 1 265 . 1 . 1 26 26 PHE HA H 1 4.299 0.010 . 1 . . . . . 257 F HA . 50525 1 266 . 1 . 1 26 26 PHE HB2 H 1 3.238 0.014 . 2 . . . . . 257 F QB . 50525 1 267 . 1 . 1 26 26 PHE HB3 H 1 3.238 0.014 . 2 . . . . . 257 F QB . 50525 1 268 . 1 . 1 26 26 PHE HD1 H 1 7.235 0.000 . 3 . . . . . 257 F QD . 50525 1 269 . 1 . 1 26 26 PHE HD2 H 1 7.235 0.000 . 3 . . . . . 257 F QD . 50525 1 270 . 1 . 1 26 26 PHE C C 13 177.000 0.000 . 1 . . . . . 257 F C . 50525 1 271 . 1 . 1 26 26 PHE CA C 13 60.910 0.000 . 1 . . . . . 257 F CA . 50525 1 272 . 1 . 1 26 26 PHE CB C 13 38.080 0.000 . 1 . . . . . 257 F CB . 50525 1 273 . 1 . 1 26 26 PHE N N 15 121.358 0.000 . 1 . . . . . 257 F N . 50525 1 274 . 1 . 1 27 27 ILE H H 1 8.312 0.000 . 1 . . . . . 258 I HN . 50525 1 275 . 1 . 1 27 27 ILE HA H 1 3.631 0.005 . 1 . . . . . 258 I HA . 50525 1 276 . 1 . 1 27 27 ILE HB H 1 1.971 0.001 . 1 . . . . . 258 I HB . 50525 1 277 . 1 . 1 27 27 ILE HG12 H 1 1.190 0.004 . 2 . . . . . 258 I QG1 . 50525 1 278 . 1 . 1 27 27 ILE HG13 H 1 1.190 0.004 . 2 . . . . . 258 I QG1 . 50525 1 279 . 1 . 1 27 27 ILE HG21 H 1 0.819 0.000 . 1 . . . . . 258 I QG2 . 50525 1 280 . 1 . 1 27 27 ILE HG22 H 1 0.819 0.000 . 1 . . . . . 258 I QG2 . 50525 1 281 . 1 . 1 27 27 ILE HG23 H 1 0.819 0.000 . 1 . . . . . 258 I QG2 . 50525 1 282 . 1 . 1 27 27 ILE HD11 H 1 0.881 0.000 . 1 . . . . . 258 I QD1 . 50525 1 283 . 1 . 1 27 27 ILE HD12 H 1 0.881 0.000 . 1 . . . . . 258 I QD1 . 50525 1 284 . 1 . 1 27 27 ILE HD13 H 1 0.881 0.000 . 1 . . . . . 258 I QD1 . 50525 1 285 . 1 . 1 27 27 ILE C C 13 177.110 0.000 . 1 . . . . . 258 I C . 50525 1 286 . 1 . 1 27 27 ILE CA C 13 64.300 0.000 . 1 . . . . . 258 I CA . 50525 1 287 . 1 . 1 27 27 ILE CB C 13 36.830 0.000 . 1 . . . . . 258 I CB . 50525 1 288 . 1 . 1 27 27 ILE CG2 C 13 17.393 0.000 . 1 . . . . . 258 I CG2 . 50525 1 289 . 1 . 1 27 27 ILE CD1 C 13 13.436 0.000 . 1 . . . . . 258 I CD1 . 50525 1 290 . 1 . 1 27 27 ILE N N 15 119.102 0.000 . 1 . . . . . 258 I N . 50525 1 291 . 1 . 1 28 28 PHE H H 1 8.421 0.000 . 1 . . . . . 259 F HN . 50525 1 292 . 1 . 1 28 28 PHE HA H 1 4.280 0.006 . 1 . . . . . 259 F HA . 50525 1 293 . 1 . 1 28 28 PHE HB2 H 1 3.194 0.010 . 2 . . . . . 259 F QB . 50525 1 294 . 1 . 1 28 28 PHE HB3 H 1 3.194 0.010 . 2 . . . . . 259 F QB . 50525 1 295 . 1 . 1 28 28 PHE HD1 H 1 7.320 0.014 . 3 . . . . . 259 F QD . 50525 1 296 . 1 . 1 28 28 PHE HD2 H 1 7.320 0.014 . 3 . . . . . 259 F QD . 50525 1 297 . 1 . 1 28 28 PHE C C 13 177.380 0.000 . 1 . . . . . 259 F C . 50525 1 298 . 1 . 1 28 28 PHE CA C 13 60.460 0.000 . 1 . . . . . 259 F CA . 50525 1 299 . 1 . 1 28 28 PHE CB C 13 38.020 0.000 . 1 . . . . . 259 F CB . 50525 1 300 . 1 . 1 28 28 PHE N N 15 118.897 0.000 . 1 . . . . . 259 F N . 50525 1 301 . 1 . 1 29 29 ARG H H 1 8.052 0.000 . 1 . . . . . 260 R HN . 50525 1 302 . 1 . 1 29 29 ARG HA H 1 4.124 0.000 . 1 . . . . . 260 R HA . 50525 1 303 . 1 . 1 29 29 ARG HB2 H 1 2.446 0.000 . 2 . . . . . 260 R QB . 50525 1 304 . 1 . 1 29 29 ARG HB3 H 1 2.446 0.000 . 2 . . . . . 260 R QB . 50525 1 305 . 1 . 1 29 29 ARG HG2 H 1 1.784 0.000 . 2 . . . . . 260 R QG . 50525 1 306 . 1 . 1 29 29 ARG HG3 H 1 1.784 0.000 . 2 . . . . . 260 R QG . 50525 1 307 . 1 . 1 29 29 ARG HD2 H 1 3.314 0.000 . 2 . . . . . 260 R QD . 50525 1 308 . 1 . 1 29 29 ARG HD3 H 1 3.314 0.000 . 2 . . . . . 260 R QD . 50525 1 309 . 1 . 1 29 29 ARG C C 13 178.010 0.000 . 1 . . . . . 260 R C . 50525 1 310 . 1 . 1 29 29 ARG CA C 13 57.630 0.000 . 1 . . . . . 260 R CA . 50525 1 311 . 1 . 1 29 29 ARG CB C 13 28.790 0.000 . 1 . . . . . 260 R CB . 50525 1 312 . 1 . 1 29 29 ARG N N 15 118.692 0.000 . 1 . . . . . 260 R N . 50525 1 313 . 1 . 1 30 30 LEU H H 1 8.004 0.000 . 1 . . . . . 261 L HN . 50525 1 314 . 1 . 1 30 30 LEU HA H 1 4.164 0.000 . 1 . . . . . 261 L HA . 50525 1 315 . 1 . 1 30 30 LEU HG H 1 1.604 0.000 . 1 . . . . . 261 L HG . 50525 1 316 . 1 . 1 30 30 LEU HD11 H 1 0.840 0.000 . 2 . . . . . 261 L QD1 . 50525 1 317 . 1 . 1 30 30 LEU HD12 H 1 0.840 0.000 . 2 . . . . . 261 L QD1 . 50525 1 318 . 1 . 1 30 30 LEU HD13 H 1 0.840 0.000 . 2 . . . . . 261 L QD1 . 50525 1 319 . 1 . 1 30 30 LEU HD21 H 1 0.850 0.000 . 2 . . . . . 261 L QD2 . 50525 1 320 . 1 . 1 30 30 LEU HD22 H 1 0.850 0.000 . 2 . . . . . 261 L QD2 . 50525 1 321 . 1 . 1 30 30 LEU HD23 H 1 0.850 0.000 . 2 . . . . . 261 L QD2 . 50525 1 322 . 1 . 1 30 30 LEU C C 13 178.090 0.000 . 1 . . . . . 261 L C . 50525 1 323 . 1 . 1 30 30 LEU CA C 13 56.070 0.000 . 1 . . . . . 261 L CA . 50525 1 324 . 1 . 1 30 30 LEU CB C 13 40.640 0.000 . 1 . . . . . 261 L CB . 50525 1 325 . 1 . 1 30 30 LEU CD1 C 13 25.365 0.000 . 1 . . . . . 261 L CD1 . 50525 1 326 . 1 . 1 30 30 LEU CD2 C 13 23.826 0.000 . 1 . . . . . 261 L CD2 . 50525 1 327 . 1 . 1 30 30 LEU N N 15 120.742 0.000 . 1 . . . . . 261 L N . 50525 1 328 . 1 . 1 31 31 ARG H H 1 7.846 0.000 . 1 . . . . . 262 R HN . 50525 1 329 . 1 . 1 31 31 ARG HA H 1 4.177 0.000 . 1 . . . . . 262 R HA . 50525 1 330 . 1 . 1 31 31 ARG HB2 H 1 1.766 0.000 . 2 . . . . . 262 R QB . 50525 1 331 . 1 . 1 31 31 ARG HB3 H 1 1.766 0.000 . 2 . . . . . 262 R QB . 50525 1 332 . 1 . 1 31 31 ARG HG2 H 1 1.600 0.000 . 2 . . . . . 262 R QG . 50525 1 333 . 1 . 1 31 31 ARG HG3 H 1 1.600 0.000 . 2 . . . . . 262 R QG . 50525 1 334 . 1 . 1 31 31 ARG HD2 H 1 3.210 0.000 . 2 . . . . . 262 R QD . 50525 1 335 . 1 . 1 31 31 ARG HD3 H 1 3.210 0.000 . 2 . . . . . 262 R QD . 50525 1 336 . 1 . 1 31 31 ARG C C 13 176.660 0.000 . 1 . . . . . 262 R C . 50525 1 337 . 1 . 1 31 31 ARG CA C 13 56.430 0.000 . 1 . . . . . 262 R CA . 50525 1 338 . 1 . 1 31 31 ARG CB C 13 29.140 0.000 . 1 . . . . . 262 R CB . 50525 1 339 . 1 . 1 31 31 ARG N N 15 118.405 0.000 . 1 . . . . . 262 R N . 50525 1 340 . 1 . 1 32 32 LYS H H 1 7.853 0.000 . 1 . . . . . 263 K HN . 50525 1 341 . 1 . 1 32 32 LYS HA H 1 4.170 0.007 . 1 . . . . . 263 K HA . 50525 1 342 . 1 . 1 32 32 LYS HB2 H 1 1.826 0.007 . 2 . . . . . 263 K QB . 50525 1 343 . 1 . 1 32 32 LYS HB3 H 1 1.826 0.007 . 2 . . . . . 263 K QB . 50525 1 344 . 1 . 1 32 32 LYS HG2 H 1 1.424 0.000 . 2 . . . . . 263 K QG . 50525 1 345 . 1 . 1 32 32 LYS HG3 H 1 1.424 0.000 . 2 . . . . . 263 K QG . 50525 1 346 . 1 . 1 32 32 LYS HD2 H 1 1.689 0.000 . 2 . . . . . 263 K QD . 50525 1 347 . 1 . 1 32 32 LYS HD3 H 1 1.689 0.000 . 2 . . . . . 263 K QD . 50525 1 348 . 1 . 1 32 32 LYS HE2 H 1 3.104 0.000 . 2 . . . . . 263 K QE . 50525 1 349 . 1 . 1 32 32 LYS HE3 H 1 3.104 0.000 . 2 . . . . . 263 K QE . 50525 1 350 . 1 . 1 32 32 LYS C C 13 177.030 0.000 . 1 . . . . . 263 K C . 50525 1 351 . 1 . 1 32 32 LYS CA C 13 56.460 0.000 . 1 . . . . . 263 K CA . 50525 1 352 . 1 . 1 32 32 LYS CB C 13 31.230 0.000 . 1 . . . . . 263 K CB . 50525 1 353 . 1 . 1 32 32 LYS N N 15 119.922 0.000 . 1 . . . . . 263 K N . 50525 1 354 . 1 . 1 33 33 GLY H H 1 7.990 0.000 . 1 . . . . . 264 G HN . 50525 1 355 . 1 . 1 33 33 GLY HA2 H 1 3.929 0.000 . 2 . . . . . 264 G QA . 50525 1 356 . 1 . 1 33 33 GLY HA3 H 1 3.929 0.000 . 2 . . . . . 264 G QA . 50525 1 357 . 1 . 1 33 33 GLY C C 13 173.720 0.000 . 1 . . . . . 264 G C . 50525 1 358 . 1 . 1 33 33 GLY CA C 13 44.830 0.000 . 1 . . . . . 264 G CA . 50525 1 359 . 1 . 1 33 33 GLY N N 15 107.946 0.000 . 1 . . . . . 264 G N . 50525 1 360 . 1 . 1 34 34 ARG H H 1 7.867 0.000 . 1 . . . . . 265 R HN . 50525 1 361 . 1 . 1 34 34 ARG HA H 1 3.934 0.002 . 1 . . . . . 265 R HA . 50525 1 362 . 1 . 1 34 34 ARG HB2 H 1 1.950 0.015 . 2 . . . . . 265 R QB . 50525 1 363 . 1 . 1 34 34 ARG HB3 H 1 1.950 0.015 . 2 . . . . . 265 R QB . 50525 1 364 . 1 . 1 34 34 ARG HG2 H 1 1.586 0.000 . 2 . . . . . 265 R QG . 50525 1 365 . 1 . 1 34 34 ARG HG3 H 1 1.586 0.000 . 2 . . . . . 265 R QG . 50525 1 366 . 1 . 1 34 34 ARG HD2 H 1 3.216 0.006 . 2 . . . . . 265 R QD . 50525 1 367 . 1 . 1 34 34 ARG HD3 H 1 3.216 0.006 . 2 . . . . . 265 R QD . 50525 1 368 . 1 . 1 34 34 ARG C C 13 175.960 0.000 . 1 . . . . . 265 R C . 50525 1 369 . 1 . 1 34 34 ARG CA C 13 55.370 0.000 . 1 . . . . . 265 R CA . 50525 1 370 . 1 . 1 34 34 ARG CB C 13 29.560 0.000 . 1 . . . . . 265 R CB . 50525 1 371 . 1 . 1 34 34 ARG N N 15 120.004 0.000 . 1 . . . . . 265 R N . 50525 1 372 . 1 . 1 35 35 LEU H H 1 8.052 0.000 . 1 . . . . . 266 L HN . 50525 1 373 . 1 . 1 35 35 LEU HA H 1 4.363 0.010 . 1 . . . . . 266 L HA . 50525 1 374 . 1 . 1 35 35 LEU HB2 H 1 1.701 0.000 . 2 . . . . . 266 L QB . 50525 1 375 . 1 . 1 35 35 LEU HB3 H 1 1.701 0.000 . 2 . . . . . 266 L QB . 50525 1 376 . 1 . 1 35 35 LEU HG H 1 1.631 0.000 . 1 . . . . . 266 L HG . 50525 1 377 . 1 . 1 35 35 LEU HD11 H 1 0.930 0.000 . 2 . . . . . 266 L QD1 . 50525 1 378 . 1 . 1 35 35 LEU HD12 H 1 0.930 0.000 . 2 . . . . . 266 L QD1 . 50525 1 379 . 1 . 1 35 35 LEU HD13 H 1 0.930 0.000 . 2 . . . . . 266 L QD1 . 50525 1 380 . 1 . 1 35 35 LEU HD21 H 1 0.893 0.000 . 2 . . . . . 266 L QD2 . 50525 1 381 . 1 . 1 35 35 LEU HD22 H 1 0.893 0.000 . 2 . . . . . 266 L QD2 . 50525 1 382 . 1 . 1 35 35 LEU HD23 H 1 0.893 0.000 . 2 . . . . . 266 L QD2 . 50525 1 383 . 1 . 1 35 35 LEU C C 13 176.570 0.000 . 1 . . . . . 266 L C . 50525 1 384 . 1 . 1 35 35 LEU CA C 13 55.010 0.000 . 1 . . . . . 266 L CA . 50525 1 385 . 1 . 1 35 35 LEU CB C 13 40.880 0.000 . 1 . . . . . 266 L CB . 50525 1 386 . 1 . 1 35 35 LEU N N 15 122.178 0.000 . 1 . . . . . 266 L N . 50525 1 387 . 1 . 1 36 36 LEU H H 1 7.882 0.000 . 1 . . . . . 267 L HN . 50525 1 388 . 1 . 1 36 36 LEU HA H 1 4.323 0.000 . 1 . . . . . 267 L HA . 50525 1 389 . 1 . 1 36 36 LEU HB2 H 1 1.657 0.001 . 2 . . . . . 267 L QB . 50525 1 390 . 1 . 1 36 36 LEU HB3 H 1 1.657 0.001 . 2 . . . . . 267 L QB . 50525 1 391 . 1 . 1 36 36 LEU HG H 1 1.598 0.000 . 1 . . . . . 267 L HG . 50525 1 392 . 1 . 1 36 36 LEU HD11 H 1 0.941 0.008 . 2 . . . . . 267 L QD1 . 50525 1 393 . 1 . 1 36 36 LEU HD12 H 1 0.941 0.008 . 2 . . . . . 267 L QD1 . 50525 1 394 . 1 . 1 36 36 LEU HD13 H 1 0.941 0.008 . 2 . . . . . 267 L QD1 . 50525 1 395 . 1 . 1 36 36 LEU HD21 H 1 0.900 0.005 . 2 . . . . . 267 L QD2 . 50525 1 396 . 1 . 1 36 36 LEU HD22 H 1 0.900 0.005 . 2 . . . . . 267 L QD2 . 50525 1 397 . 1 . 1 36 36 LEU HD23 H 1 0.900 0.005 . 2 . . . . . 267 L QD2 . 50525 1 398 . 1 . 1 36 36 LEU C C 13 176.280 0.000 . 1 . . . . . 267 L C . 50525 1 399 . 1 . 1 36 36 LEU CA C 13 54.240 0.000 . 1 . . . . . 267 L CA . 50525 1 400 . 1 . 1 36 36 LEU CB C 13 40.290 0.000 . 1 . . . . . 267 L CB . 50525 1 401 . 1 . 1 36 36 LEU CD1 C 13 25.132 0.028 . 1 . . . . . 267 L CD1 . 50525 1 402 . 1 . 1 36 36 LEU CD2 C 13 23.746 0.080 . 1 . . . . . 267 L CD2 . 50525 1 403 . 1 . 1 36 36 LEU N N 15 120.902 0.000 . 1 . . . . . 267 L N . 50525 1 404 . 1 . 1 37 37 ASP H H 1 8.058 0.000 . 1 . . . . . 268 D HN . 50525 1 405 . 1 . 1 37 37 ASP HA H 1 4.370 0.000 . 1 . . . . . 268 D HA . 50525 1 406 . 1 . 1 37 37 ASP HB2 H 1 2.605 0.002 . 1 . . . . . 268 D HB2 . 50525 1 407 . 1 . 1 37 37 ASP HB3 H 1 2.748 0.004 . 1 . . . . . 268 D HB3 . 50525 1 408 . 1 . 1 37 37 ASP C C 13 175.780 0.000 . 1 . . . . . 268 D C . 50525 1 409 . 1 . 1 37 37 ASP CA C 13 53.360 0.000 . 1 . . . . . 268 D CA . 50525 1 410 . 1 . 1 37 37 ASP CB C 13 40.230 0.000 . 1 . . . . . 268 D CB . 50525 1 411 . 1 . 1 37 37 ASP N N 15 121.809 0.000 . 1 . . . . . 268 D N . 50525 1 412 . 1 . 1 38 38 VAL H H 1 7.894 0.000 . 1 . . . . . 269 V HN . 50525 1 413 . 1 . 1 38 38 VAL HA H 1 4.117 0.000 . 1 . . . . . 269 V HA . 50525 1 414 . 1 . 1 38 38 VAL HB H 1 2.148 0.003 . 1 . . . . . 269 V HB . 50525 1 415 . 1 . 1 38 38 VAL HG11 H 1 0.963 0.000 . 2 . . . . . 269 V QG1 . 50525 1 416 . 1 . 1 38 38 VAL HG12 H 1 0.963 0.000 . 2 . . . . . 269 V QG1 . 50525 1 417 . 1 . 1 38 38 VAL HG13 H 1 0.963 0.000 . 2 . . . . . 269 V QG1 . 50525 1 418 . 1 . 1 38 38 VAL HG21 H 1 0.970 0.000 . 2 . . . . . 269 V QG2 . 50525 1 419 . 1 . 1 38 38 VAL HG22 H 1 0.970 0.000 . 2 . . . . . 269 V QG2 . 50525 1 420 . 1 . 1 38 38 VAL HG23 H 1 0.970 0.000 . 2 . . . . . 269 V QG2 . 50525 1 421 . 1 . 1 38 38 VAL C C 13 175.800 0.000 . 1 . . . . . 269 V C . 50525 1 422 . 1 . 1 38 38 VAL CA C 13 61.680 0.000 . 1 . . . . . 269 V CA . 50525 1 423 . 1 . 1 38 38 VAL CB C 13 31.590 0.000 . 1 . . . . . 269 V CB . 50525 1 424 . 1 . 1 38 38 VAL CG1 C 13 21.321 0.000 . 1 . . . . . 269 V CG1 . 50525 1 425 . 1 . 1 38 38 VAL CG2 C 13 20.500 0.000 . 1 . . . . . 269 V CG2 . 50525 1 426 . 1 . 1 38 38 VAL N N 15 120.701 0.000 . 1 . . . . . 269 V N . 50525 1 427 . 1 . 1 39 39 LYS H H 1 8.202 0.000 . 1 . . . . . 270 K HN . 50525 1 428 . 1 . 1 39 39 LYS HA H 1 4.112 0.000 . 1 . . . . . 270 K HA . 50525 1 429 . 1 . 1 39 39 LYS HB2 H 1 1.843 0.000 . 2 . . . . . 270 K QB . 50525 1 430 . 1 . 1 39 39 LYS HB3 H 1 1.843 0.000 . 2 . . . . . 270 K QB . 50525 1 431 . 1 . 1 39 39 LYS HG2 H 1 1.479 0.000 . 2 . . . . . 270 K QG . 50525 1 432 . 1 . 1 39 39 LYS HG3 H 1 1.479 0.000 . 2 . . . . . 270 K QG . 50525 1 433 . 1 . 1 39 39 LYS HD2 H 1 1.775 0.000 . 2 . . . . . 270 K QD . 50525 1 434 . 1 . 1 39 39 LYS HD3 H 1 1.775 0.000 . 2 . . . . . 270 K QD . 50525 1 435 . 1 . 1 39 39 LYS HE2 H 1 3.004 0.000 . 2 . . . . . 270 K QE . 50525 1 436 . 1 . 1 39 39 LYS HE3 H 1 3.004 0.000 . 2 . . . . . 270 K QE . 50525 1 437 . 1 . 1 39 39 LYS C C 13 176.270 0.000 . 1 . . . . . 270 K C . 50525 1 438 . 1 . 1 39 39 LYS CA C 13 55.430 0.000 . 1 . . . . . 270 K CA . 50525 1 439 . 1 . 1 39 39 LYS CB C 13 31.710 0.000 . 1 . . . . . 270 K CB . 50525 1 440 . 1 . 1 39 39 LYS N N 15 124.557 0.000 . 1 . . . . . 270 K N . 50525 1 441 . 1 . 1 40 40 LYS H H 1 8.155 0.000 . 1 . . . . . 271 K HN . 50525 1 442 . 1 . 1 40 40 LYS HA H 1 4.352 0.000 . 1 . . . . . 271 K HA . 50525 1 443 . 1 . 1 40 40 LYS HB2 H 1 1.810 0.000 . 2 . . . . . 271 K QB . 50525 1 444 . 1 . 1 40 40 LYS HB3 H 1 1.810 0.000 . 2 . . . . . 271 K QB . 50525 1 445 . 1 . 1 40 40 LYS HG2 H 1 1.473 0.000 . 2 . . . . . 271 K QG . 50525 1 446 . 1 . 1 40 40 LYS HG3 H 1 1.473 0.000 . 2 . . . . . 271 K QG . 50525 1 447 . 1 . 1 40 40 LYS HD2 H 1 1.745 0.000 . 2 . . . . . 271 K QD . 50525 1 448 . 1 . 1 40 40 LYS HD3 H 1 1.745 0.000 . 2 . . . . . 271 K QD . 50525 1 449 . 1 . 1 40 40 LYS HE2 H 1 2.615 0.000 . 2 . . . . . 271 K QE . 50525 1 450 . 1 . 1 40 40 LYS HE3 H 1 2.615 0.000 . 2 . . . . . 271 K QE . 50525 1 451 . 1 . 1 40 40 LYS C C 13 176.130 0.000 . 1 . . . . . 271 K C . 50525 1 452 . 1 . 1 40 40 LYS CA C 13 55.480 0.000 . 1 . . . . . 271 K CA . 50525 1 453 . 1 . 1 40 40 LYS CB C 13 32.000 0.000 . 1 . . . . . 271 K CB . 50525 1 454 . 1 . 1 40 40 LYS N N 15 122.935 0.000 . 1 . . . . . 271 K N . 50525 1 455 . 1 . 1 41 41 SER H H 1 8.182 0.000 . 1 . . . . . 272 S HN . 50525 1 456 . 1 . 1 41 41 SER HA H 1 4.363 0.000 . 1 . . . . . 272 S HA . 50525 1 457 . 1 . 1 41 41 SER HB2 H 1 3.908 0.000 . 2 . . . . . 272 S QB . 50525 1 458 . 1 . 1 41 41 SER HB3 H 1 3.908 0.000 . 2 . . . . . 272 S QB . 50525 1 459 . 1 . 1 41 41 SER C C 13 174.470 0.000 . 1 . . . . . 272 S C . 50525 1 460 . 1 . 1 41 41 SER CA C 13 57.710 0.000 . 1 . . . . . 272 S CA . 50525 1 461 . 1 . 1 41 41 SER CB C 13 63.220 0.000 . 1 . . . . . 272 S CB . 50525 1 462 . 1 . 1 41 41 SER N N 15 117.215 0.000 . 1 . . . . . 272 S N . 50525 1 463 . 1 . 1 42 42 GLY H H 1 8.312 0.000 . 1 . . . . . 273 G HN . 50525 1 464 . 1 . 1 42 42 GLY HA2 H 1 4.475 0.000 . 2 . . . . . 273 G QA . 50525 1 465 . 1 . 1 42 42 GLY HA3 H 1 4.475 0.000 . 2 . . . . . 273 G QA . 50525 1 466 . 1 . 1 42 42 GLY C C 13 173.660 0.000 . 1 . . . . . 273 G C . 50525 1 467 . 1 . 1 42 42 GLY CA C 13 44.470 0.000 . 1 . . . . . 273 G CA . 50525 1 468 . 1 . 1 42 42 GLY N N 15 111.227 0.000 . 1 . . . . . 273 G N . 50525 1 469 . 1 . 1 43 43 ILE H H 1 7.867 0.000 . 1 . . . . . 274 I HN . 50525 1 470 . 1 . 1 43 43 ILE HA H 1 4.181 0.000 . 1 . . . . . 274 I HA . 50525 1 471 . 1 . 1 43 43 ILE HB H 1 1.892 0.000 . 1 . . . . . 274 I HB . 50525 1 472 . 1 . 1 43 43 ILE HG12 H 1 1.192 0.000 . 2 . . . . . 274 I QG1 . 50525 1 473 . 1 . 1 43 43 ILE HG13 H 1 1.192 0.000 . 2 . . . . . 274 I QG1 . 50525 1 474 . 1 . 1 43 43 ILE HG21 H 1 0.948 0.000 . 1 . . . . . 274 I QG2 . 50525 1 475 . 1 . 1 43 43 ILE HG22 H 1 0.948 0.000 . 1 . . . . . 274 I QG2 . 50525 1 476 . 1 . 1 43 43 ILE HG23 H 1 0.948 0.000 . 1 . . . . . 274 I QG2 . 50525 1 477 . 1 . 1 43 43 ILE HD11 H 1 0.895 0.000 . 1 . . . . . 274 I QD1 . 50525 1 478 . 1 . 1 43 43 ILE HD12 H 1 0.895 0.000 . 1 . . . . . 274 I QD1 . 50525 1 479 . 1 . 1 43 43 ILE HD13 H 1 0.895 0.000 . 1 . . . . . 274 I QD1 . 50525 1 480 . 1 . 1 43 43 ILE C C 13 175.840 0.000 . 1 . . . . . 274 I C . 50525 1 481 . 1 . 1 43 43 ILE CA C 13 60.470 0.000 . 1 . . . . . 274 I CA . 50525 1 482 . 1 . 1 43 43 ILE CB C 13 37.600 0.000 . 1 . . . . . 274 I CB . 50525 1 483 . 1 . 1 43 43 ILE CG2 C 13 17.668 0.000 . 1 . . . . . 274 I CG2 . 50525 1 484 . 1 . 1 43 43 ILE CD1 C 13 13.085 0.000 . 1 . . . . . 274 I CD1 . 50525 1 485 . 1 . 1 43 43 ILE N N 15 120.455 0.000 . 1 . . . . . 274 I N . 50525 1 486 . 1 . 1 44 44 GLN H H 1 8.339 0.000 . 1 . . . . . 275 Q HN . 50525 1 487 . 1 . 1 44 44 GLN HA H 1 4.191 0.000 . 1 . . . . . 275 Q HA . 50525 1 488 . 1 . 1 44 44 GLN HB2 H 1 2.007 0.000 . 1 . . . . . 275 Q HB2 . 50525 1 489 . 1 . 1 44 44 GLN HB3 H 1 1.890 0.000 . 1 . . . . . 275 Q HB3 . 50525 1 490 . 1 . 1 44 44 GLN HG2 H 1 2.398 0.000 . 2 . . . . . 275 Q QG . 50525 1 491 . 1 . 1 44 44 GLN HG3 H 1 2.398 0.000 . 2 . . . . . 275 Q QG . 50525 1 492 . 1 . 1 44 44 GLN C C 13 175.090 0.000 . 1 . . . . . 275 Q C . 50525 1 493 . 1 . 1 44 44 GLN CA C 13 55.040 0.000 . 1 . . . . . 275 Q CA . 50525 1 494 . 1 . 1 44 44 GLN CB C 13 28.730 0.000 . 1 . . . . . 275 Q CB . 50525 1 495 . 1 . 1 44 44 GLN N N 15 124.393 0.000 . 1 . . . . . 275 Q N . 50525 1 496 . 1 . 1 45 45 ASP H H 1 8.243 0.000 . 1 . . . . . 276 D HN . 50525 1 497 . 1 . 1 45 45 ASP HA H 1 4.387 0.010 . 1 . . . . . 276 D HA . 50525 1 498 . 1 . 1 45 45 ASP HB2 H 1 2.699 0.003 . 2 . . . . . 276 D QB . 50525 1 499 . 1 . 1 45 45 ASP HB3 H 1 2.699 0.003 . 2 . . . . . 276 D QB . 50525 1 500 . 1 . 1 45 45 ASP C C 13 176.280 0.000 . 1 . . . . . 276 D C . 50525 1 501 . 1 . 1 45 45 ASP CA C 13 53.470 0.000 . 1 . . . . . 276 D CA . 50525 1 502 . 1 . 1 45 45 ASP CB C 13 40.350 0.000 . 1 . . . . . 276 D CB . 50525 1 503 . 1 . 1 45 45 ASP N N 15 122.711 0.000 . 1 . . . . . 276 D N . 50525 1 504 . 1 . 1 46 46 THR H H 1 8.086 0.000 . 1 . . . . . 277 T HN . 50525 1 505 . 1 . 1 46 46 THR HA H 1 4.519 0.000 . 1 . . . . . 277 T HA . 50525 1 506 . 1 . 1 46 46 THR HB H 1 4.427 0.106 . 1 . . . . . 277 T HB . 50525 1 507 . 1 . 1 46 46 THR HG21 H 1 1.237 0.000 . 1 . . . . . 277 T QG2 . 50525 1 508 . 1 . 1 46 46 THR HG22 H 1 1.237 0.000 . 1 . . . . . 277 T QG2 . 50525 1 509 . 1 . 1 46 46 THR HG23 H 1 1.237 0.000 . 1 . . . . . 277 T QG2 . 50525 1 510 . 1 . 1 46 46 THR C C 13 174.430 0.000 . 1 . . . . . 277 T C . 50525 1 511 . 1 . 1 46 46 THR CA C 13 61.570 0.000 . 1 . . . . . 277 T CA . 50525 1 512 . 1 . 1 46 46 THR CB C 13 68.590 0.000 . 1 . . . . . 277 T CB . 50525 1 513 . 1 . 1 46 46 THR CG2 C 13 21.702 0.000 . 1 . . . . . 277 T CG2 . 50525 1 514 . 1 . 1 46 46 THR N N 15 115.123 0.000 . 1 . . . . . 277 T N . 50525 1 515 . 1 . 1 47 47 ASN H H 1 8.373 0.000 . 1 . . . . . 278 N HN . 50525 1 516 . 1 . 1 47 47 ASN HA H 1 4.308 0.000 . 1 . . . . . 278 N HA . 50525 1 517 . 1 . 1 47 47 ASN HB2 H 1 2.847 0.000 . 2 . . . . . 278 N QB . 50525 1 518 . 1 . 1 47 47 ASN HB3 H 1 2.847 0.000 . 2 . . . . . 278 N QB . 50525 1 519 . 1 . 1 47 47 ASN C C 13 175.030 0.000 . 1 . . . . . 278 N C . 50525 1 520 . 1 . 1 47 47 ASN CA C 13 52.950 0.000 . 1 . . . . . 278 N CA . 50525 1 521 . 1 . 1 47 47 ASN CB C 13 37.960 0.000 . 1 . . . . . 278 N CB . 50525 1 522 . 1 . 1 47 47 ASN N N 15 121.112 0.000 . 1 . . . . . 278 N N . 50525 1 523 . 1 . 1 48 48 SER H H 1 8.058 0.000 . 1 . . . . . 279 S HN . 50525 1 524 . 1 . 1 48 48 SER HA H 1 4.407 0.000 . 1 . . . . . 279 S HA . 50525 1 525 . 1 . 1 48 48 SER HB2 H 1 3.911 0.007 . 2 . . . . . 279 S QB . 50525 1 526 . 1 . 1 48 48 SER HB3 H 1 3.911 0.007 . 2 . . . . . 279 S QB . 50525 1 527 . 1 . 1 48 48 SER C C 13 174.160 0.000 . 1 . . . . . 279 S C . 50525 1 528 . 1 . 1 48 48 SER CA C 13 57.990 0.000 . 1 . . . . . 279 S CA . 50525 1 529 . 1 . 1 48 48 SER CB C 13 62.510 0.000 . 1 . . . . . 279 S CB . 50525 1 530 . 1 . 1 48 48 SER N N 15 116.559 0.000 . 1 . . . . . 279 S N . 50525 1 531 . 1 . 1 49 49 LYS H H 1 8.106 0.000 . 1 . . . . . 280 K HN . 50525 1 532 . 1 . 1 49 49 LYS HA H 1 4.417 0.000 . 1 . . . . . 280 K HA . 50525 1 533 . 1 . 1 49 49 LYS HB2 H 1 1.786 0.000 . 1 . . . . . 280 K QB . 50525 1 534 . 1 . 1 49 49 LYS HB3 H 1 1.786 0.000 . 1 . . . . . 280 K QB . 50525 1 535 . 1 . 1 49 49 LYS HG2 H 1 1.436 0.000 . 1 . . . . . 280 K QG . 50525 1 536 . 1 . 1 49 49 LYS HG3 H 1 1.436 0.000 . 1 . . . . . 280 K QG . 50525 1 537 . 1 . 1 49 49 LYS C C 13 176.040 0.000 . 1 . . . . . 280 K C . 50525 1 538 . 1 . 1 49 49 LYS CA C 13 55.550 0.000 . 1 . . . . . 280 K CA . 50525 1 539 . 1 . 1 49 49 LYS CB C 13 31.830 0.000 . 1 . . . . . 280 K CB . 50525 1 540 . 1 . 1 49 49 LYS N N 15 123.367 0.000 . 1 . . . . . 280 K N . 50525 1 541 . 1 . 1 50 50 LYS H H 1 8.141 0.000 . 1 . . . . . 281 K HN . 50525 1 542 . 1 . 1 50 50 LYS HA H 1 4.333 0.000 . 1 . . . . . 281 K HA . 50525 1 543 . 1 . 1 50 50 LYS HB2 H 1 1.783 0.000 . 2 . . . . . 281 K QB . 50525 1 544 . 1 . 1 50 50 LYS HB3 H 1 1.783 0.000 . 2 . . . . . 281 K QB . 50525 1 545 . 1 . 1 50 50 LYS HG2 H 1 1.456 0.000 . 2 . . . . . 281 K QG . 50525 1 546 . 1 . 1 50 50 LYS HG3 H 1 1.456 0.000 . 2 . . . . . 281 K QG . 50525 1 547 . 1 . 1 50 50 LYS C C 13 176.190 0.000 . 1 . . . . . 281 K C . 50525 1 548 . 1 . 1 50 50 LYS CA C 13 55.620 0.000 . 1 . . . . . 281 K CA . 50525 1 549 . 1 . 1 50 50 LYS CB C 13 31.890 0.000 . 1 . . . . . 281 K CB . 50525 1 550 . 1 . 1 50 50 LYS N N 15 122.834 0.000 . 1 . . . . . 281 K N . 50525 1 551 . 1 . 1 51 51 GLN H H 1 8.319 0.000 . 1 . . . . . 282 Q HN . 50525 1 552 . 1 . 1 51 51 GLN HA H 1 4.338 0.000 . 1 . . . . . 282 Q HA . 50525 1 553 . 1 . 1 51 51 GLN HB2 H 1 2.036 0.000 . 2 . . . . . 282 Q QB . 50525 1 554 . 1 . 1 51 51 GLN HB3 H 1 2.036 0.000 . 2 . . . . . 282 Q QB . 50525 1 555 . 1 . 1 51 51 GLN HG2 H 1 2.635 0.000 . 2 . . . . . 282 Q QG . 50525 1 556 . 1 . 1 51 51 GLN HG3 H 1 2.635 0.000 . 2 . . . . . 282 Q QG . 50525 1 557 . 1 . 1 51 51 GLN C C 13 175.590 0.000 . 1 . . . . . 282 Q C . 50525 1 558 . 1 . 1 51 51 GLN CA C 13 55.290 0.000 . 1 . . . . . 282 Q CA . 50525 1 559 . 1 . 1 51 51 GLN CB C 13 28.430 0.000 . 1 . . . . . 282 Q CB . 50525 1 560 . 1 . 1 51 51 GLN N N 15 122.342 0.000 . 1 . . . . . 282 Q N . 50525 1 561 . 1 . 1 52 52 SER H H 1 8.216 0.000 . 1 . . . . . 283 S HN . 50525 1 562 . 1 . 1 52 52 SER HA H 1 4.373 0.000 . 1 . . . . . 283 S HA . 50525 1 563 . 1 . 1 52 52 SER HB2 H 1 3.908 0.007 . 2 . . . . . 283 S QB . 50525 1 564 . 1 . 1 52 52 SER HB3 H 1 3.908 0.007 . 2 . . . . . 283 S QB . 50525 1 565 . 1 . 1 52 52 SER C C 13 173.780 0.000 . 1 . . . . . 283 S C . 50525 1 566 . 1 . 1 52 52 SER CA C 13 57.680 0.000 . 1 . . . . . 283 S CA . 50525 1 567 . 1 . 1 52 52 SER CB C 13 62.870 0.000 . 1 . . . . . 283 S CB . 50525 1 568 . 1 . 1 52 52 SER N N 15 117.051 0.000 . 1 . . . . . 283 S N . 50525 1 569 . 1 . 1 53 53 ASP H H 1 8.266 0.000 . 1 . . . . . 284 D HN . 50525 1 570 . 1 . 1 53 53 ASP HA H 1 4.453 0.000 . 1 . . . . . 284 D HA . 50525 1 571 . 1 . 1 53 53 ASP HB2 H 1 2.728 0.010 . 2 . . . . . 284 D QB . 50525 1 572 . 1 . 1 53 53 ASP HB3 H 1 2.728 0.010 . 2 . . . . . 284 D QB . 50525 1 573 . 1 . 1 53 53 ASP C C 13 175.910 0.000 . 1 . . . . . 284 D C . 50525 1 574 . 1 . 1 53 53 ASP CA C 13 53.730 0.000 . 1 . . . . . 284 D CA . 50525 1 575 . 1 . 1 53 53 ASP CB C 13 40.350 0.000 . 1 . . . . . 284 D CB . 50525 1 576 . 1 . 1 53 53 ASP N N 15 122.799 0.000 . 1 . . . . . 284 D N . 50525 1 577 . 1 . 1 54 54 THR H H 1 7.935 0.000 . 1 . . . . . 285 T HN . 50525 1 578 . 1 . 1 54 54 THR HA H 1 4.279 0.000 . 1 . . . . . 285 T HA . 50525 1 579 . 1 . 1 54 54 THR HB H 1 3.973 0.000 . 1 . . . . . 285 T HB . 50525 1 580 . 1 . 1 54 54 THR HG21 H 1 1.182 0.000 . 1 . . . . . 285 T QG2 . 50525 1 581 . 1 . 1 54 54 THR HG22 H 1 1.182 0.000 . 1 . . . . . 285 T QG2 . 50525 1 582 . 1 . 1 54 54 THR HG23 H 1 1.182 0.000 . 1 . . . . . 285 T QG2 . 50525 1 583 . 1 . 1 54 54 THR C C 13 174.040 0.000 . 1 . . . . . 285 T C . 50525 1 584 . 1 . 1 54 54 THR CA C 13 61.180 0.000 . 1 . . . . . 285 T CA . 50525 1 585 . 1 . 1 54 54 THR CB C 13 69.120 0.000 . 1 . . . . . 285 T CB . 50525 1 586 . 1 . 1 54 54 THR CG2 C 13 22.083 0.000 . 1 . . . . . 285 T CG2 . 50525 1 587 . 1 . 1 54 54 THR N N 15 114.344 0.000 . 1 . . . . . 285 T N . 50525 1 588 . 1 . 1 55 55 HIS H H 1 8.387 0.000 . 1 . . . . . 286 H HN . 50525 1 589 . 1 . 1 55 55 HIS HA H 1 4.298 0.000 . 1 . . . . . 286 H HA . 50525 1 590 . 1 . 1 55 55 HIS HB2 H 1 3.227 0.000 . 2 . . . . . 286 H QB . 50525 1 591 . 1 . 1 55 55 HIS HB3 H 1 3.227 0.000 . 2 . . . . . 286 H QB . 50525 1 592 . 1 . 1 55 55 HIS C C 13 173.720 0.000 . 1 . . . . . 286 H C . 50525 1 593 . 1 . 1 55 55 HIS CA C 13 54.820 0.000 . 1 . . . . . 286 H CA . 50525 1 594 . 1 . 1 55 55 HIS CB C 13 28.130 0.000 . 1 . . . . . 286 H CB . 50525 1 595 . 1 . 1 55 55 HIS N N 15 121.440 0.000 . 1 . . . . . 286 H N . 50525 1 596 . 1 . 1 56 56 LEU H H 1 8.127 0.000 . 1 . . . . . 287 L HN . 50525 1 597 . 1 . 1 56 56 LEU HA H 1 4.365 0.000 . 1 . . . . . 287 L HA . 50525 1 598 . 1 . 1 56 56 LEU HB2 H 1 1.602 0.006 . 2 . . . . . 287 L QB . 50525 1 599 . 1 . 1 56 56 LEU HB3 H 1 1.602 0.006 . 2 . . . . . 287 L QB . 50525 1 600 . 1 . 1 56 56 LEU C C 13 176.590 0.000 . 1 . . . . . 287 L C . 50525 1 601 . 1 . 1 56 56 LEU CA C 13 54.540 0.000 . 1 . . . . . 287 L CA . 50525 1 602 . 1 . 1 56 56 LEU CB C 13 41.300 0.000 . 1 . . . . . 287 L CB . 50525 1 603 . 1 . 1 56 56 LEU N N 15 124.188 0.000 . 1 . . . . . 287 L N . 50525 1 604 . 1 . 1 57 57 GLU H H 1 8.332 0.000 . 1 . . . . . 288 E HN . 50525 1 605 . 1 . 1 57 57 GLU HA H 1 4.341 0.000 . 1 . . . . . 288 E HA . 50525 1 606 . 1 . 1 57 57 GLU HB2 H 1 1.963 0.000 . 2 . . . . . 288 E QB . 50525 1 607 . 1 . 1 57 57 GLU HB3 H 1 1.963 0.000 . 2 . . . . . 288 E QB . 50525 1 608 . 1 . 1 57 57 GLU HG2 H 1 2.298 0.000 . 2 . . . . . 288 E QG . 50525 1 609 . 1 . 1 57 57 GLU HG3 H 1 2.298 0.000 . 2 . . . . . 288 E QG . 50525 1 610 . 1 . 1 57 57 GLU C C 13 175.660 0.000 . 1 . . . . . 288 E C . 50525 1 611 . 1 . 1 57 57 GLU CA C 13 55.620 0.000 . 1 . . . . . 288 E CA . 50525 1 612 . 1 . 1 57 57 GLU CB C 13 29.200 0.000 . 1 . . . . . 288 E CB . 50525 1 613 . 1 . 1 57 57 GLU N N 15 121.850 0.000 . 1 . . . . . 288 E N . 50525 1 614 . 1 . 1 58 58 GLU H H 1 8.257 0.000 . 1 . . . . . 289 E HN . 50525 1 615 . 1 . 1 58 58 GLU HA H 1 4.457 0.000 . 1 . . . . . 289 E HA . 50525 1 616 . 1 . 1 58 58 GLU C C 13 175.270 0.000 . 1 . . . . . 289 E C . 50525 1 617 . 1 . 1 58 58 GLU CA C 13 55.730 0.000 . 1 . . . . . 289 E CA . 50525 1 618 . 1 . 1 58 58 GLU CB C 13 29.320 0.000 . 1 . . . . . 289 E CB . 50525 1 619 . 1 . 1 58 58 GLU N N 15 122.737 0.000 . 1 . . . . . 289 E N . 50525 1 620 . 1 . 1 59 59 THR H H 1 7.695 0.000 . 1 . . . . . 290 T HN . 50525 1 621 . 1 . 1 59 59 THR HA H 1 4.426 0.000 . 1 . . . . . 290 T HA . 50525 1 622 . 1 . 1 59 59 THR C C 13 178.590 0.000 . 1 . . . . . 290 T C . 50525 1 623 . 1 . 1 59 59 THR CA C 13 62.220 0.000 . 1 . . . . . 290 T CA . 50525 1 624 . 1 . 1 59 59 THR CB C 13 70.260 0.000 . 1 . . . . . 290 T CB . 50525 1 625 . 1 . 1 59 59 THR N N 15 120.742 0.000 . 1 . . . . . 290 T N . 50525 1 stop_ save_