data_51316 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51316 _Entry.Title ; b2-adrenergic receptor C-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-09 _Entry.Accession_date 2022-02-09 _Entry.Last_release_date 2022-02-09 _Entry.Original_release_date 2022-02-09 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Myriam Guillien . . . . 51316 2 Nathalie Sibille . . . . 51316 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51316 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 51316 '15N chemical shifts' 72 51316 '1H chemical shifts' 72 51316 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-06-08 . original BMRB . 51316 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51317 'C-terminal domain of the Growth Hormone Secretagogue Receptor type 1a' 51316 BMRB 51318 'C-terminal domain of the Vasopressin V2 receptor' 51316 BMRB 51319 'phosphomimetic variant of the C-terminal domain of the b2-adrenergic receptor' 51316 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51316 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35625550 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Insights into the Intrinsically Disordered GPCR C-Terminal Region, Major Actor in Arrestin-GPCR Interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 12 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 617 _Citation.Page_last 617 _Citation.Year 2022 _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 Myriam Guillien M. . . . 51316 1 2 Assia Mouhand A. . . . 51316 1 3 Aurelie Fournet A. . . . 51316 1 4 Amandine Gontier A. . . . 51316 1 5 Aleix 'Marti Navia' A. . . . 51316 1 6 Tiago Cordeiro T. N. . . 51316 1 7 Frederic Allemand F. . . . 51316 1 8 Aurelien Thureau A. . . . 51316 1 9 Jean-Louis Baneres J. L. . . 51316 1 10 Pau Bernado P. . . . 51316 1 11 Nathalie Sibille N. . . . 51316 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GPCR, arrestin, intrinsically disordered proteins or regions, NMR' 51316 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51316 _Assembly.ID 1 _Assembly.Name 'b2AR-Cter GPCR' _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 8149.73 _Assembly.Enzyme_commission_number . _Assembly.Details ; The C-terminal domain of the b2-adrenergic receptor (GPCR) studied here corresponds to the wt-b2AR-Cter. ; _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 'b2AR-Cter GPCR' 1 $entity_1 . . yes native no no . . . 51316 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51316 _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 ; GAMALRRSSLKAYGNGYSSN GNTGEQSGYHVEQEKENKLL CEDLPGTEDFVGHQGTVPSD NIDSQGRNCSTNDSLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 338 GLY . 51316 1 2 339 ALA . 51316 1 3 340 MET . 51316 1 4 341 ALA . 51316 1 5 342 LEU . 51316 1 6 343 ARG . 51316 1 7 344 ARG . 51316 1 8 345 SER . 51316 1 9 346 SER . 51316 1 10 347 LEU . 51316 1 11 348 LYS . 51316 1 12 349 ALA . 51316 1 13 350 TYR . 51316 1 14 351 GLY . 51316 1 15 352 ASN . 51316 1 16 353 GLY . 51316 1 17 354 TYR . 51316 1 18 355 SER . 51316 1 19 356 SER . 51316 1 20 357 ASN . 51316 1 21 358 GLY . 51316 1 22 359 ASN . 51316 1 23 360 THR . 51316 1 24 361 GLY . 51316 1 25 362 GLU . 51316 1 26 363 GLN . 51316 1 27 364 SER . 51316 1 28 365 GLY . 51316 1 29 366 TYR . 51316 1 30 367 HIS . 51316 1 31 368 VAL . 51316 1 32 369 GLU . 51316 1 33 370 GLN . 51316 1 34 371 GLU . 51316 1 35 372 LYS . 51316 1 36 373 GLU . 51316 1 37 374 ASN . 51316 1 38 375 LYS . 51316 1 39 376 LEU . 51316 1 40 377 LEU . 51316 1 41 378 CYS . 51316 1 42 379 GLU . 51316 1 43 380 ASP . 51316 1 44 381 LEU . 51316 1 45 382 PRO . 51316 1 46 383 GLY . 51316 1 47 384 THR . 51316 1 48 385 GLU . 51316 1 49 386 ASP . 51316 1 50 387 PHE . 51316 1 51 388 VAL . 51316 1 52 389 GLY . 51316 1 53 390 HIS . 51316 1 54 391 GLN . 51316 1 55 392 GLY . 51316 1 56 393 THR . 51316 1 57 394 VAL . 51316 1 58 395 PRO . 51316 1 59 396 SER . 51316 1 60 397 ASP . 51316 1 61 398 ASN . 51316 1 62 399 ILE . 51316 1 63 400 ASP . 51316 1 64 401 SER . 51316 1 65 402 GLN . 51316 1 66 403 GLY . 51316 1 67 404 ARG . 51316 1 68 405 ASN . 51316 1 69 406 CYS . 51316 1 70 407 SER . 51316 1 71 408 THR . 51316 1 72 409 ASN . 51316 1 73 410 ASP . 51316 1 74 411 SER . 51316 1 75 412 LEU . 51316 1 76 413 LEU . 51316 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 . GLY 1 1 51316 1 . ALA 2 2 51316 1 . MET 3 3 51316 1 . ALA 4 4 51316 1 . LEU 5 5 51316 1 . ARG 6 6 51316 1 . ARG 7 7 51316 1 . SER 8 8 51316 1 . SER 9 9 51316 1 . LEU 10 10 51316 1 . LYS 11 11 51316 1 . ALA 12 12 51316 1 . TYR 13 13 51316 1 . GLY 14 14 51316 1 . ASN 15 15 51316 1 . GLY 16 16 51316 1 . TYR 17 17 51316 1 . SER 18 18 51316 1 . SER 19 19 51316 1 . ASN 20 20 51316 1 . GLY 21 21 51316 1 . ASN 22 22 51316 1 . THR 23 23 51316 1 . GLY 24 24 51316 1 . GLU 25 25 51316 1 . GLN 26 26 51316 1 . SER 27 27 51316 1 . GLY 28 28 51316 1 . TYR 29 29 51316 1 . HIS 30 30 51316 1 . VAL 31 31 51316 1 . GLU 32 32 51316 1 . GLN 33 33 51316 1 . GLU 34 34 51316 1 . LYS 35 35 51316 1 . GLU 36 36 51316 1 . ASN 37 37 51316 1 . LYS 38 38 51316 1 . LEU 39 39 51316 1 . LEU 40 40 51316 1 . CYS 41 41 51316 1 . GLU 42 42 51316 1 . ASP 43 43 51316 1 . LEU 44 44 51316 1 . PRO 45 45 51316 1 . GLY 46 46 51316 1 . THR 47 47 51316 1 . GLU 48 48 51316 1 . ASP 49 49 51316 1 . PHE 50 50 51316 1 . VAL 51 51 51316 1 . GLY 52 52 51316 1 . HIS 53 53 51316 1 . GLN 54 54 51316 1 . GLY 55 55 51316 1 . THR 56 56 51316 1 . VAL 57 57 51316 1 . PRO 58 58 51316 1 . SER 59 59 51316 1 . ASP 60 60 51316 1 . ASN 61 61 51316 1 . ILE 62 62 51316 1 . ASP 63 63 51316 1 . SER 64 64 51316 1 . GLN 65 65 51316 1 . GLY 66 66 51316 1 . ARG 67 67 51316 1 . ASN 68 68 51316 1 . CYS 69 69 51316 1 . SER 70 70 51316 1 . THR 71 71 51316 1 . ASN 72 72 51316 1 . ASP 73 73 51316 1 . SER 74 74 51316 1 . LEU 75 75 51316 1 . LEU 76 76 51316 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 51316 _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 . . . . . . . . . . . . . 51316 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 51316 _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 . . pET1a . . . 51316 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51316 _Sample.ID 1 _Sample.Name '13C 15N b2AR-Cter' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 wt-b2AR-Cter '[U-13C; U-15N]' . . 1 $entity_1 . . 255 . . uM . . . . 51316 1 2 Bis-Tris 'natural abundance' . . . . . . 50 . . mM . . . . 51316 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51316 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51316 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51316 1 6 DSS-d6 'natural abundance' . . . . . . 5 . . mM . . . . 51316 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 51316 _Sample_condition_list.ID 1 _Sample_condition_list.Name pH6.7_293K _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 51316 1 pH 6.7 . pH 51316 1 pressure 1 . atm 51316 1 temperature 293 . K 51316 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51316 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51316 1 'data analysis' . 51316 1 'peak picking' . 51316 1 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 51316 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51316 _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 HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51316 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 51316 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51316 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51316 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51316 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 51316 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name b2wt_cter _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 '3D HNCACB' . . . 51316 1 2 '3D CBCA(CO)NH' . . . 51316 1 3 '3D HNCO' . . . 51316 1 4 '3D HN(CA)CO' . . . 51316 1 5 '3D HN(CO)CA' . . . 51316 1 6 '3D HNCA' . . . 51316 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 . . 51316 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 ALA C C 13 178.002 . . . . . . . . 339 A CO . 51316 1 2 . 1 . 1 2 2 ALA CA C 13 52.735 . . . . . . . . 339 A CA . 51316 1 3 . 1 . 1 2 2 ALA CB C 13 19.377 . . . . . . . . 339 A CB . 51316 1 4 . 1 . 1 3 3 MET H H 1 8.511 . . . . . . . . 340 M HN . 51316 1 5 . 1 . 1 3 3 MET C C 13 176.140 . . . . . . . . 340 M CO . 51316 1 6 . 1 . 1 3 3 MET CA C 13 55.672 . . . . . . . . 340 M CA . 51316 1 7 . 1 . 1 3 3 MET CB C 13 32.853 . . . . . . . . 340 M CB . 51316 1 8 . 1 . 1 3 3 MET N N 15 120.114 . . . . . . . . 340 M N . 51316 1 9 . 1 . 1 4 4 ALA H H 1 8.345 . . . . . . . . 341 A HN . 51316 1 10 . 1 . 1 4 4 ALA C C 13 177.645 . . . . . . . . 341 A CO . 51316 1 11 . 1 . 1 4 4 ALA CA C 13 52.592 . . . . . . . . 341 A CA . 51316 1 12 . 1 . 1 4 4 ALA CB C 13 19.126 . . . . . . . . 341 A CB . 51316 1 13 . 1 . 1 4 4 ALA N N 15 125.598 . . . . . . . . 341 A N . 51316 1 14 . 1 . 1 5 5 LEU H H 1 8.172 . . . . . . . . 342 L HN . 51316 1 15 . 1 . 1 5 5 LEU C C 13 177.465 . . . . . . . . 342 L CO . 51316 1 16 . 1 . 1 5 5 LEU CA C 13 55.228 . . . . . . . . 342 L CA . 51316 1 17 . 1 . 1 5 5 LEU CB C 13 42.391 . . . . . . . . 342 L CB . 51316 1 18 . 1 . 1 5 5 LEU N N 15 121.486 . . . . . . . . 342 L N . 51316 1 19 . 1 . 1 6 6 ARG H H 1 8.316 . . . . . . . . 343 R HN . 51316 1 20 . 1 . 1 6 6 ARG C C 13 176.408 . . . . . . . . 343 R CO . 51316 1 21 . 1 . 1 6 6 ARG CA C 13 56.119 . . . . . . . . 343 R CA . 51316 1 22 . 1 . 1 6 6 ARG CB C 13 30.769 . . . . . . . . 343 R CB . 51316 1 23 . 1 . 1 6 6 ARG N N 15 122.147 . . . . . . . . 343 R N . 51316 1 24 . 1 . 1 7 7 ARG H H 1 8.431 . . . . . . . . 344 R HN . 51316 1 25 . 1 . 1 7 7 ARG C C 13 176.532 . . . . . . . . 344 R CO . 51316 1 26 . 1 . 1 7 7 ARG CA C 13 56.433 . . . . . . . . 344 R CA . 51316 1 27 . 1 . 1 7 7 ARG CB C 13 30.873 . . . . . . . . 344 R CB . 51316 1 28 . 1 . 1 7 7 ARG N N 15 122.682 . . . . . . . . 344 R N . 51316 1 29 . 1 . 1 8 8 SER H H 1 8.403 . . . . . . . . 345 S HN . 51316 1 30 . 1 . 1 8 8 SER C C 13 174.745 . . . . . . . . 345 S CO . 51316 1 31 . 1 . 1 8 8 SER CA C 13 58.527 . . . . . . . . 345 S CA . 51316 1 32 . 1 . 1 8 8 SER CB C 13 63.719 . . . . . . . . 345 S CB . 51316 1 33 . 1 . 1 8 8 SER N N 15 116.914 . . . . . . . . 345 S N . 51316 1 34 . 1 . 1 9 9 SER H H 1 8.375 . . . . . . . . 346 S HN . 51316 1 35 . 1 . 1 9 9 SER C C 13 174.504 . . . . . . . . 346 S CO . 51316 1 36 . 1 . 1 9 9 SER CA C 13 58.496 . . . . . . . . 346 S CA . 51316 1 37 . 1 . 1 9 9 SER CB C 13 63.799 . . . . . . . . 346 S CB . 51316 1 38 . 1 . 1 9 9 SER N N 15 117.963 . . . . . . . . 346 S N . 51316 1 39 . 1 . 1 10 10 LEU H H 1 8.189 . . . . . . . . 347 L HN . 51316 1 40 . 1 . 1 10 10 LEU C C 13 177.417 . . . . . . . . 347 L CO . 51316 1 41 . 1 . 1 10 10 LEU CA C 13 55.482 . . . . . . . . 347 L CA . 51316 1 42 . 1 . 1 10 10 LEU CB C 13 42.258 . . . . . . . . 347 L CB . 51316 1 43 . 1 . 1 10 10 LEU N N 15 123.746 . . . . . . . . 347 L N . 51316 1 44 . 1 . 1 11 11 LYS H H 1 8.202 . . . . . . . . 348 K HN . 51316 1 45 . 1 . 1 11 11 LYS C C 13 176.061 . . . . . . . . 348 K CO . 51316 1 46 . 1 . 1 11 11 LYS CA C 13 56.252 . . . . . . . . 348 K CA . 51316 1 47 . 1 . 1 11 11 LYS CB C 13 32.960 . . . . . . . . 348 K CB . 51316 1 48 . 1 . 1 11 11 LYS N N 15 121.869 . . . . . . . . 348 K N . 51316 1 49 . 1 . 1 12 12 ALA H H 1 8.150 . . . . . . . . 349 A HN . 51316 1 50 . 1 . 1 12 12 ALA C C 13 177.192 . . . . . . . . 349 A CO . 51316 1 51 . 1 . 1 12 12 ALA CA C 13 52.337 . . . . . . . . 349 A CA . 51316 1 52 . 1 . 1 12 12 ALA CB C 13 19.318 . . . . . . . . 349 A CB . 51316 1 53 . 1 . 1 12 12 ALA N N 15 124.702 . . . . . . . . 349 A N . 51316 1 54 . 1 . 1 13 13 TYR H H 1 8.081 . . . . . . . . 350 Y HN . 51316 1 55 . 1 . 1 13 13 TYR C C 13 176.429 . . . . . . . . 350 Y CO . 51316 1 56 . 1 . 1 13 13 TYR CA C 13 57.912 . . . . . . . . 350 Y CA . 51316 1 57 . 1 . 1 13 13 TYR CB C 13 38.941 . . . . . . . . 350 Y CB . 51316 1 58 . 1 . 1 13 13 TYR N N 15 119.136 . . . . . . . . 350 Y N . 51316 1 59 . 1 . 1 14 14 GLY H H 1 8.301 . . . . . . . . 351 G HN . 51316 1 60 . 1 . 1 14 14 GLY C C 13 174.012 . . . . . . . . 351 G CO . 51316 1 61 . 1 . 1 14 14 GLY CA C 13 45.409 . . . . . . . . 351 G CA . 51316 1 62 . 1 . 1 14 14 GLY N N 15 110.239 . . . . . . . . 351 G N . 51316 1 63 . 1 . 1 15 15 ASN H H 1 8.374 . . . . . . . . 352 N HN . 51316 1 64 . 1 . 1 15 15 ASN C C 13 175.820 . . . . . . . . 352 N CO . 51316 1 65 . 1 . 1 15 15 ASN CA C 13 53.367 . . . . . . . . 352 N CA . 51316 1 66 . 1 . 1 15 15 ASN CB C 13 38.921 . . . . . . . . 352 N CB . 51316 1 67 . 1 . 1 15 15 ASN N N 15 118.627 . . . . . . . . 352 N N . 51316 1 68 . 1 . 1 16 16 GLY H H 1 8.439 . . . . . . . . 353 G HN . 51316 1 69 . 1 . 1 16 16 GLY C C 13 173.976 . . . . . . . . 353 G CO . 51316 1 70 . 1 . 1 16 16 GLY CA C 13 45.393 . . . . . . . . 353 G CA . 51316 1 71 . 1 . 1 16 16 GLY N N 15 109.122 . . . . . . . . 353 G N . 51316 1 72 . 1 . 1 17 17 TYR H H 1 8.052 . . . . . . . . 354 Y HN . 51316 1 73 . 1 . 1 17 17 TYR C C 13 175.929 . . . . . . . . 354 Y CO . 51316 1 74 . 1 . 1 17 17 TYR CA C 13 58.094 . . . . . . . . 354 Y CA . 51316 1 75 . 1 . 1 17 17 TYR CB C 13 38.952 . . . . . . . . 354 Y CB . 51316 1 76 . 1 . 1 17 17 TYR N N 15 120.195 . . . . . . . . 354 Y N . 51316 1 77 . 1 . 1 18 18 SER H H 1 8.236 . . . . . . . . 355 S HN . 51316 1 78 . 1 . 1 18 18 SER C C 13 174.390 . . . . . . . . 355 S CO . 51316 1 79 . 1 . 1 18 18 SER CA C 13 57.988 . . . . . . . . 355 S CA . 51316 1 80 . 1 . 1 18 18 SER CB C 13 64.089 . . . . . . . . 355 S CB . 51316 1 81 . 1 . 1 18 18 SER N N 15 117.666 . . . . . . . . 355 S N . 51316 1 82 . 1 . 1 19 19 SER H H 1 8.382 . . . . . . . . 356 S HN . 51316 1 83 . 1 . 1 19 19 SER C C 13 174.519 . . . . . . . . 356 S CO . 51316 1 84 . 1 . 1 19 19 SER CA C 13 58.516 . . . . . . . . 356 S CA . 51316 1 85 . 1 . 1 19 19 SER CB C 13 63.764 . . . . . . . . 356 S CB . 51316 1 86 . 1 . 1 19 19 SER N N 15 117.997 . . . . . . . . 356 S N . 51316 1 87 . 1 . 1 20 20 ASN H H 1 8.437 . . . . . . . . 357 N HN . 51316 1 88 . 1 . 1 20 20 ASN C C 13 175.673 . . . . . . . . 357 N CO . 51316 1 89 . 1 . 1 20 20 ASN CA C 13 53.378 . . . . . . . . 357 N CA . 51316 1 90 . 1 . 1 20 20 ASN CB C 13 38.866 . . . . . . . . 357 N CB . 51316 1 91 . 1 . 1 20 20 ASN N N 15 120.412 . . . . . . . . 357 N N . 51316 1 92 . 1 . 1 21 21 GLY H H 1 8.343 . . . . . . . . 358 G HN . 51316 1 93 . 1 . 1 21 21 GLY C C 13 174.000 . . . . . . . . 358 G CO . 51316 1 94 . 1 . 1 21 21 GLY CA C 13 45.495 . . . . . . . . 358 G CA . 51316 1 95 . 1 . 1 21 21 GLY N N 15 108.972 . . . . . . . . 358 G N . 51316 1 96 . 1 . 1 22 22 ASN H H 1 8.362 . . . . . . . . 359 N HN . 51316 1 97 . 1 . 1 22 22 ASN C C 13 175.763 . . . . . . . . 359 N CO . 51316 1 98 . 1 . 1 22 22 ASN CA C 13 53.221 . . . . . . . . 359 N CA . 51316 1 99 . 1 . 1 22 22 ASN CB C 13 38.889 . . . . . . . . 359 N CB . 51316 1 100 . 1 . 1 22 22 ASN N N 15 118.852 . . . . . . . . 359 N N . 51316 1 101 . 1 . 1 23 23 THR H H 1 8.259 . . . . . . . . 360 T HN . 51316 1 102 . 1 . 1 23 23 THR C C 13 175.371 . . . . . . . . 360 T CO . 51316 1 103 . 1 . 1 23 23 THR CA C 13 62.173 . . . . . . . . 360 T CA . 51316 1 104 . 1 . 1 23 23 THR CB C 13 69.695 . . . . . . . . 360 T CB . 51316 1 105 . 1 . 1 23 23 THR N N 15 113.872 . . . . . . . . 360 T N . 51316 1 106 . 1 . 1 24 24 GLY H H 1 8.453 . . . . . . . . 361 G HN . 51316 1 107 . 1 . 1 24 24 GLY C C 13 174.366 . . . . . . . . 361 G CO . 51316 1 108 . 1 . 1 24 24 GLY CA C 13 45.401 . . . . . . . . 361 G CA . 51316 1 109 . 1 . 1 24 24 GLY N N 15 110.930 . . . . . . . . 361 G N . 51316 1 110 . 1 . 1 25 25 GLU H H 1 8.301 . . . . . . . . 362 E HN . 51316 1 111 . 1 . 1 25 25 GLU C C 13 176.862 . . . . . . . . 362 E CO . 51316 1 112 . 1 . 1 25 25 GLU CA C 13 56.804 . . . . . . . . 362 E CA . 51316 1 113 . 1 . 1 25 25 GLU CB C 13 30.259 . . . . . . . . 362 E CB . 51316 1 114 . 1 . 1 25 25 GLU N N 15 120.799 . . . . . . . . 362 E N . 51316 1 115 . 1 . 1 26 26 GLN H H 1 8.514 . . . . . . . . 363 Q HN . 51316 1 116 . 1 . 1 26 26 GLN C C 13 176.172 . . . . . . . . 363 Q CO . 51316 1 117 . 1 . 1 26 26 GLN CA C 13 55.928 . . . . . . . . 363 Q CA . 51316 1 118 . 1 . 1 26 26 GLN CB C 13 29.275 . . . . . . . . 363 Q CB . 51316 1 119 . 1 . 1 26 26 GLN N N 15 121.188 . . . . . . . . 363 Q N . 51316 1 120 . 1 . 1 27 27 SER H H 1 8.388 . . . . . . . . 364 S HN . 51316 1 121 . 1 . 1 27 27 SER C C 13 175.048 . . . . . . . . 364 S CO . 51316 1 122 . 1 . 1 27 27 SER CA C 13 58.729 . . . . . . . . 364 S CA . 51316 1 123 . 1 . 1 27 27 SER CB C 13 63.867 . . . . . . . . 364 S CB . 51316 1 124 . 1 . 1 27 27 SER N N 15 116.958 . . . . . . . . 364 S N . 51316 1 125 . 1 . 1 28 28 GLY H H 1 8.415 . . . . . . . . 365 G HN . 51316 1 126 . 1 . 1 28 28 GLY C C 13 173.691 . . . . . . . . 365 G CO . 51316 1 127 . 1 . 1 28 28 GLY CA C 13 45.276 . . . . . . . . 365 G CA . 51316 1 128 . 1 . 1 28 28 GLY N N 15 110.593 . . . . . . . . 365 G N . 51316 1 129 . 1 . 1 29 29 TYR H H 1 8.020 . . . . . . . . 366 Y HN . 51316 1 130 . 1 . 1 29 29 TYR C C 13 175.435 . . . . . . . . 366 Y CO . 51316 1 131 . 1 . 1 29 29 TYR CA C 13 58.029 . . . . . . . . 366 Y CA . 51316 1 132 . 1 . 1 29 29 TYR CB C 13 38.881 . . . . . . . . 366 Y CB . 51316 1 133 . 1 . 1 29 29 TYR N N 15 120.230 . . . . . . . . 366 Y N . 51316 1 134 . 1 . 1 30 30 HIS H H 1 8.261 . . . . . . . . 367 H HN . 51316 1 135 . 1 . 1 30 30 HIS C C 13 174.505 . . . . . . . . 367 H CO . 51316 1 136 . 1 . 1 30 30 HIS CA C 13 55.791 . . . . . . . . 367 H CA . 51316 1 137 . 1 . 1 30 30 HIS CB C 13 30.394 . . . . . . . . 367 H CB . 51316 1 138 . 1 . 1 30 30 HIS N N 15 122.172 . . . . . . . . 367 H N . 51316 1 139 . 1 . 1 31 31 VAL H H 1 8.050 . . . . . . . . 368 V HN . 51316 1 140 . 1 . 1 31 31 VAL C C 13 176.104 . . . . . . . . 368 V CO . 51316 1 141 . 1 . 1 31 31 VAL CA C 13 62.513 . . . . . . . . 368 V CA . 51316 1 142 . 1 . 1 31 31 VAL CB C 13 32.813 . . . . . . . . 368 V CB . 51316 1 143 . 1 . 1 31 31 VAL N N 15 122.342 . . . . . . . . 368 V N . 51316 1 144 . 1 . 1 32 32 GLU H H 1 8.594 . . . . . . . . 369 E HN . 51316 1 145 . 1 . 1 32 32 GLU C C 13 176.649 . . . . . . . . 369 E CO . 51316 1 146 . 1 . 1 32 32 GLU CA C 13 56.782 . . . . . . . . 369 E CA . 51316 1 147 . 1 . 1 32 32 GLU CB C 13 30.045 . . . . . . . . 369 E CB . 51316 1 148 . 1 . 1 32 32 GLU N N 15 124.588 . . . . . . . . 369 E N . 51316 1 149 . 1 . 1 33 33 GLN H H 1 8.405 . . . . . . . . 370 Q HN . 51316 1 150 . 1 . 1 33 33 GLN C C 13 176.230 . . . . . . . . 370 Q CO . 51316 1 151 . 1 . 1 33 33 GLN CA C 13 56.146 . . . . . . . . 370 Q CA . 51316 1 152 . 1 . 1 33 33 GLN CB C 13 29.523 . . . . . . . . 370 Q CB . 51316 1 153 . 1 . 1 33 33 GLN N N 15 121.631 . . . . . . . . 370 Q N . 51316 1 154 . 1 . 1 34 34 GLU H H 1 8.499 . . . . . . . . 371 E HN . 51316 1 155 . 1 . 1 34 34 GLU C C 13 176.770 . . . . . . . . 371 E CO . 51316 1 156 . 1 . 1 34 34 GLU CA C 13 57.013 . . . . . . . . 371 E CA . 51316 1 157 . 1 . 1 34 34 GLU CB C 13 30.129 . . . . . . . . 371 E CB . 51316 1 158 . 1 . 1 34 34 GLU N N 15 122.205 . . . . . . . . 371 E N . 51316 1 159 . 1 . 1 35 35 LYS H H 1 8.320 . . . . . . . . 372 K HN . 51316 1 160 . 1 . 1 35 35 LYS C C 13 176.766 . . . . . . . . 372 K CO . 51316 1 161 . 1 . 1 35 35 LYS CA C 13 56.698 . . . . . . . . 372 K CA . 51316 1 162 . 1 . 1 35 35 LYS CB C 13 33.098 . . . . . . . . 372 K CB . 51316 1 163 . 1 . 1 35 35 LYS N N 15 121.981 . . . . . . . . 372 K N . 51316 1 164 . 1 . 1 36 36 GLU H H 1 8.401 . . . . . . . . 373 E HN . 51316 1 165 . 1 . 1 36 36 GLU C C 13 176.337 . . . . . . . . 373 E CO . 51316 1 166 . 1 . 1 36 36 GLU CA C 13 56.885 . . . . . . . . 373 E CA . 51316 1 167 . 1 . 1 36 36 GLU CB C 13 30.268 . . . . . . . . 373 E CB . 51316 1 168 . 1 . 1 36 36 GLU N N 15 121.492 . . . . . . . . 373 E N . 51316 1 169 . 1 . 1 37 37 ASN H H 1 8.480 . . . . . . . . 374 N HN . 51316 1 170 . 1 . 1 37 37 ASN C C 13 175.319 . . . . . . . . 374 N CO . 51316 1 171 . 1 . 1 37 37 ASN CA C 13 53.299 . . . . . . . . 374 N CA . 51316 1 172 . 1 . 1 37 37 ASN CB C 13 38.734 . . . . . . . . 374 N CB . 51316 1 173 . 1 . 1 37 37 ASN N N 15 120.149 . . . . . . . . 374 N N . 51316 1 174 . 1 . 1 38 38 LYS H H 1 8.311 . . . . . . . . 375 K HN . 51316 1 175 . 1 . 1 38 38 LYS C C 13 176.531 . . . . . . . . 375 K CO . 51316 1 176 . 1 . 1 38 38 LYS CA C 13 56.602 . . . . . . . . 375 K CA . 51316 1 177 . 1 . 1 38 38 LYS CB C 13 32.917 . . . . . . . . 375 K CB . 51316 1 178 . 1 . 1 38 38 LYS N N 15 122.218 . . . . . . . . 375 K N . 51316 1 179 . 1 . 1 39 39 LEU H H 1 8.218 . . . . . . . . 376 L HN . 51316 1 180 . 1 . 1 39 39 LEU C C 13 177.349 . . . . . . . . 376 L CO . 51316 1 181 . 1 . 1 39 39 LEU CA C 13 55.317 . . . . . . . . 376 L CA . 51316 1 182 . 1 . 1 39 39 LEU CB C 13 42.143 . . . . . . . . 376 L CB . 51316 1 183 . 1 . 1 39 39 LEU N N 15 122.601 . . . . . . . . 376 L N . 51316 1 184 . 1 . 1 40 40 LEU H H 1 8.165 . . . . . . . . 377 L HN . 51316 1 185 . 1 . 1 40 40 LEU C C 13 177.196 . . . . . . . . 377 L CO . 51316 1 186 . 1 . 1 40 40 LEU CA C 13 55.190 . . . . . . . . 377 L CA . 51316 1 187 . 1 . 1 40 40 LEU CB C 13 42.220 . . . . . . . . 377 L CB . 51316 1 188 . 1 . 1 40 40 LEU N N 15 122.595 . . . . . . . . 377 L N . 51316 1 189 . 1 . 1 41 41 CYS H H 1 8.284 . . . . . . . . 378 C HN . 51316 1 190 . 1 . 1 41 41 CYS C C 13 174.506 . . . . . . . . 378 C CO . 51316 1 191 . 1 . 1 41 41 CYS CA C 13 58.516 . . . . . . . . 378 C CA . 51316 1 192 . 1 . 1 41 41 CYS CB C 13 28.115 . . . . . . . . 378 C CB . 51316 1 193 . 1 . 1 41 41 CYS N N 15 119.960 . . . . . . . . 378 C N . 51316 1 194 . 1 . 1 42 42 GLU H H 1 8.518 . . . . . . . . 379 E HN . 51316 1 195 . 1 . 1 42 42 GLU C C 13 175.830 . . . . . . . . 379 E CO . 51316 1 196 . 1 . 1 42 42 GLU CA C 13 56.624 . . . . . . . . 379 E CA . 51316 1 197 . 1 . 1 42 42 GLU CB C 13 30.605 . . . . . . . . 379 E CB . 51316 1 198 . 1 . 1 42 42 GLU N N 15 123.300 . . . . . . . . 379 E N . 51316 1 199 . 1 . 1 43 43 ASP H H 1 8.340 . . . . . . . . 380 D HN . 51316 1 200 . 1 . 1 43 43 ASP C C 13 175.661 . . . . . . . . 380 D CO . 51316 1 201 . 1 . 1 43 43 ASP CA C 13 54.260 . . . . . . . . 380 D CA . 51316 1 202 . 1 . 1 43 43 ASP CB C 13 41.201 . . . . . . . . 380 D CB . 51316 1 203 . 1 . 1 43 43 ASP N N 15 121.444 . . . . . . . . 380 D N . 51316 1 204 . 1 . 1 44 44 LEU H H 1 8.187 . . . . . . . . 381 L HN . 51316 1 205 . 1 . 1 44 44 LEU C C 13 175.265 . . . . . . . . 381 L CO . 51316 1 206 . 1 . 1 44 44 LEU CA C 13 53.449 . . . . . . . . 381 L CA . 51316 1 207 . 1 . 1 44 44 LEU CB C 13 41.858 . . . . . . . . 381 L CB . 51316 1 208 . 1 . 1 44 44 LEU N N 15 123.622 . . . . . . . . 381 L N . 51316 1 209 . 1 . 1 45 45 PRO C C 13 177.578 . . . . . . . . 382 P CO . 51316 1 210 . 1 . 1 45 45 PRO CA C 13 63.346 . . . . . . . . 382 P CA . 51316 1 211 . 1 . 1 45 45 PRO CB C 13 32.100 . . . . . . . . 382 P CB . 51316 1 212 . 1 . 1 46 46 GLY H H 1 8.552 . . . . . . . . 383 G HN . 51316 1 213 . 1 . 1 46 46 GLY C C 13 174.640 . . . . . . . . 383 G CO . 51316 1 214 . 1 . 1 46 46 GLY CA C 13 45.305 . . . . . . . . 383 G CA . 51316 1 215 . 1 . 1 46 46 GLY N N 15 109.508 . . . . . . . . 383 G N . 51316 1 216 . 1 . 1 47 47 THR H H 1 8.034 . . . . . . . . 384 T HN . 51316 1 217 . 1 . 1 47 47 THR C C 13 174.945 . . . . . . . . 384 T CO . 51316 1 218 . 1 . 1 47 47 THR CA C 13 62.037 . . . . . . . . 384 T CA . 51316 1 219 . 1 . 1 47 47 THR CB C 13 69.877 . . . . . . . . 384 T CB . 51316 1 220 . 1 . 1 47 47 THR N N 15 113.094 . . . . . . . . 384 T N . 51316 1 221 . 1 . 1 48 48 GLU H H 1 8.638 . . . . . . . . 385 E HN . 51316 1 222 . 1 . 1 48 48 GLU C C 13 176.130 . . . . . . . . 385 E CO . 51316 1 223 . 1 . 1 48 48 GLU CA C 13 56.840 . . . . . . . . 385 E CA . 51316 1 224 . 1 . 1 48 48 GLU CB C 13 30.156 . . . . . . . . 385 E CB . 51316 1 225 . 1 . 1 48 48 GLU N N 15 122.910 . . . . . . . . 385 E N . 51316 1 226 . 1 . 1 49 49 ASP H H 1 8.277 . . . . . . . . 386 D HN . 51316 1 227 . 1 . 1 49 49 ASP C C 13 175.883 . . . . . . . . 386 D CO . 51316 1 228 . 1 . 1 49 49 ASP CA C 13 54.331 . . . . . . . . 386 D CA . 51316 1 229 . 1 . 1 49 49 ASP CB C 13 41.109 . . . . . . . . 386 D CB . 51316 1 230 . 1 . 1 49 49 ASP N N 15 120.989 . . . . . . . . 386 D N . 51316 1 231 . 1 . 1 50 50 PHE H H 1 8.148 . . . . . . . . 387 F HN . 51316 1 232 . 1 . 1 50 50 PHE C C 13 175.912 . . . . . . . . 387 F CO . 51316 1 233 . 1 . 1 50 50 PHE CA C 13 57.988 . . . . . . . . 387 F CA . 51316 1 234 . 1 . 1 50 50 PHE CB C 13 39.477 . . . . . . . . 387 F CB . 51316 1 235 . 1 . 1 50 50 PHE N N 15 120.715 . . . . . . . . 387 F N . 51316 1 236 . 1 . 1 51 51 VAL H H 1 8.061 . . . . . . . . 388 V HN . 51316 1 237 . 1 . 1 51 51 VAL C C 13 176.492 . . . . . . . . 388 V CO . 51316 1 238 . 1 . 1 51 51 VAL CA C 13 62.793 . . . . . . . . 388 V CA . 51316 1 239 . 1 . 1 51 51 VAL CB C 13 32.571 . . . . . . . . 388 V CB . 51316 1 240 . 1 . 1 51 51 VAL N N 15 122.464 . . . . . . . . 388 V N . 51316 1 241 . 1 . 1 52 52 GLY H H 1 8.054 . . . . . . . . 389 G HN . 51316 1 242 . 1 . 1 52 52 GLY C C 13 173.945 . . . . . . . . 389 G CO . 51316 1 243 . 1 . 1 52 52 GLY CA C 13 45.272 . . . . . . . . 389 G CA . 51316 1 244 . 1 . 1 52 52 GLY N N 15 111.457 . . . . . . . . 389 G N . 51316 1 245 . 1 . 1 53 53 HIS H H 1 8.235 . . . . . . . . 390 H HN . 51316 1 246 . 1 . 1 53 53 HIS C C 13 175.381 . . . . . . . . 390 H CO . 51316 1 247 . 1 . 1 53 53 HIS CA C 13 56.269 . . . . . . . . 390 H CA . 51316 1 248 . 1 . 1 53 53 HIS CB C 13 30.451 . . . . . . . . 390 H CB . 51316 1 249 . 1 . 1 53 53 HIS N N 15 119.227 . . . . . . . . 390 H N . 51316 1 250 . 1 . 1 54 54 GLN H H 1 8.497 . . . . . . . . 391 Q HN . 51316 1 251 . 1 . 1 54 54 GLN C C 13 176.295 . . . . . . . . 391 Q CO . 51316 1 252 . 1 . 1 54 54 GLN CA C 13 56.091 . . . . . . . . 391 Q CA . 51316 1 253 . 1 . 1 54 54 GLN CB C 13 29.372 . . . . . . . . 391 Q CB . 51316 1 254 . 1 . 1 54 54 GLN N N 15 122.016 . . . . . . . . 391 Q N . 51316 1 255 . 1 . 1 55 55 GLY H H 1 8.470 . . . . . . . . 392 G HN . 51316 1 256 . 1 . 1 55 55 GLY C C 13 174.097 . . . . . . . . 392 G CO . 51316 1 257 . 1 . 1 55 55 GLY CA C 13 45.240 . . . . . . . . 392 G CA . 51316 1 258 . 1 . 1 55 55 GLY N N 15 110.234 . . . . . . . . 392 G N . 51316 1 259 . 1 . 1 56 56 THR H H 1 8.115 . . . . . . . . 393 T HN . 51316 1 260 . 1 . 1 56 56 THR C C 13 174.452 . . . . . . . . 393 T CO . 51316 1 261 . 1 . 1 56 56 THR CA C 13 61.877 . . . . . . . . 393 T CA . 51316 1 262 . 1 . 1 56 56 THR CB C 13 70.057 . . . . . . . . 393 T CB . 51316 1 263 . 1 . 1 56 56 THR N N 15 114.311 . . . . . . . . 393 T N . 51316 1 264 . 1 . 1 57 57 VAL H H 1 8.314 . . . . . . . . 394 V HN . 51316 1 265 . 1 . 1 57 57 VAL C C 13 176.303 . . . . . . . . 394 V CO . 51316 1 266 . 1 . 1 57 57 VAL CA C 13 59.867 . . . . . . . . 394 V CA . 51316 1 267 . 1 . 1 57 57 VAL CB C 13 32.624 . . . . . . . . 394 V CB . 51316 1 268 . 1 . 1 57 57 VAL N N 15 124.267 . . . . . . . . 394 V N . 51316 1 269 . 1 . 1 58 58 PRO C C 13 177.048 . . . . . . . . 395 P CO . 51316 1 270 . 1 . 1 58 58 PRO CA C 13 63.445 . . . . . . . . 395 P CA . 51316 1 271 . 1 . 1 58 58 PRO CB C 13 32.237 . . . . . . . . 395 P CB . 51316 1 272 . 1 . 1 59 59 SER H H 1 8.423 . . . . . . . . 396 S HN . 51316 1 273 . 1 . 1 59 59 SER C C 13 174.467 . . . . . . . . 396 S CO . 51316 1 274 . 1 . 1 59 59 SER CA C 13 58.453 . . . . . . . . 396 S CA . 51316 1 275 . 1 . 1 59 59 SER CB C 13 63.867 . . . . . . . . 396 S CB . 51316 1 276 . 1 . 1 59 59 SER N N 15 115.922 . . . . . . . . 396 S N . 51316 1 277 . 1 . 1 60 60 ASP H H 1 8.356 . . . . . . . . 397 D HN . 51316 1 278 . 1 . 1 60 60 ASP C C 13 175.949 . . . . . . . . 397 D CO . 51316 1 279 . 1 . 1 60 60 ASP CA C 13 54.439 . . . . . . . . 397 D CA . 51316 1 280 . 1 . 1 60 60 ASP CB C 13 41.128 . . . . . . . . 397 D CB . 51316 1 281 . 1 . 1 60 60 ASP N N 15 122.050 . . . . . . . . 397 D N . 51316 1 282 . 1 . 1 61 61 ASN H H 1 8.348 . . . . . . . . 398 N HN . 51316 1 283 . 1 . 1 61 61 ASN C C 13 175.251 . . . . . . . . 398 N CO . 51316 1 284 . 1 . 1 61 61 ASN CA C 13 53.362 . . . . . . . . 398 N CA . 51316 1 285 . 1 . 1 61 61 ASN CB C 13 38.938 . . . . . . . . 398 N CB . 51316 1 286 . 1 . 1 61 61 ASN N N 15 118.709 . . . . . . . . 398 N N . 51316 1 287 . 1 . 1 62 62 ILE H H 1 8.103 . . . . . . . . 399 I HN . 51316 1 288 . 1 . 1 62 62 ILE C C 13 176.273 . . . . . . . . 399 I CO . 51316 1 289 . 1 . 1 62 62 ILE CA C 13 61.455 . . . . . . . . 399 I CA . 51316 1 290 . 1 . 1 62 62 ILE CB C 13 38.751 . . . . . . . . 399 I CB . 51316 1 291 . 1 . 1 62 62 ILE N N 15 121.031 . . . . . . . . 399 I N . 51316 1 292 . 1 . 1 63 63 ASP H H 1 8.464 . . . . . . . . 400 D HN . 51316 1 293 . 1 . 1 63 63 ASP C C 13 176.934 . . . . . . . . 400 D CO . 51316 1 294 . 1 . 1 63 63 ASP CA C 13 54.386 . . . . . . . . 400 D CA . 51316 1 295 . 1 . 1 63 63 ASP CB C 13 41.214 . . . . . . . . 400 D CB . 51316 1 296 . 1 . 1 63 63 ASP N N 15 124.016 . . . . . . . . 400 D N . 51316 1 297 . 1 . 1 64 64 SER H H 1 8.302 . . . . . . . . 401 S HN . 51316 1 298 . 1 . 1 64 64 SER C C 13 175.177 . . . . . . . . 401 S CO . 51316 1 299 . 1 . 1 64 64 SER CA C 13 59.215 . . . . . . . . 401 S CA . 51316 1 300 . 1 . 1 64 64 SER CB C 13 63.556 . . . . . . . . 401 S CB . 51316 1 301 . 1 . 1 64 64 SER N N 15 116.316 . . . . . . . . 401 S N . 51316 1 302 . 1 . 1 65 65 GLN H H 1 8.373 . . . . . . . . 402 Q HN . 51316 1 303 . 1 . 1 65 65 GLN C C 13 176.708 . . . . . . . . 402 Q CO . 51316 1 304 . 1 . 1 65 65 GLN CA C 13 56.343 . . . . . . . . 402 Q CA . 51316 1 305 . 1 . 1 65 65 GLN CB C 13 29.102 . . . . . . . . 402 Q CB . 51316 1 306 . 1 . 1 65 65 GLN N N 15 121.207 . . . . . . . . 402 Q N . 51316 1 307 . 1 . 1 66 66 GLY H H 1 8.348 . . . . . . . . 403 G HN . 51316 1 308 . 1 . 1 66 66 GLY C C 13 174.371 . . . . . . . . 403 G CO . 51316 1 309 . 1 . 1 66 66 GLY CA C 13 45.614 . . . . . . . . 403 G CA . 51316 1 310 . 1 . 1 66 66 GLY N N 15 109.248 . . . . . . . . 403 G N . 51316 1 311 . 1 . 1 67 67 ARG H H 1 8.201 . . . . . . . . 404 R HN . 51316 1 312 . 1 . 1 67 67 ARG C C 13 176.243 . . . . . . . . 404 R CO . 51316 1 313 . 1 . 1 67 67 ARG CA C 13 56.182 . . . . . . . . 404 R CA . 51316 1 314 . 1 . 1 67 67 ARG CB C 13 30.849 . . . . . . . . 404 R CB . 51316 1 315 . 1 . 1 67 67 ARG N N 15 120.549 . . . . . . . . 404 R N . 51316 1 316 . 1 . 1 68 68 ASN H H 1 8.612 . . . . . . . . 405 N HN . 51316 1 317 . 1 . 1 68 68 ASN C C 13 175.238 . . . . . . . . 405 N CO . 51316 1 318 . 1 . 1 68 68 ASN CA C 13 53.392 . . . . . . . . 405 N CA . 51316 1 319 . 1 . 1 68 68 ASN CB C 13 38.743 . . . . . . . . 405 N CB . 51316 1 320 . 1 . 1 68 68 ASN N N 15 119.955 . . . . . . . . 405 N N . 51316 1 321 . 1 . 1 69 69 CYS H H 1 8.378 . . . . . . . . 406 C HN . 51316 1 322 . 1 . 1 69 69 CYS C C 13 174.670 . . . . . . . . 406 C CO . 51316 1 323 . 1 . 1 69 69 CYS CA C 13 58.555 . . . . . . . . 406 C CA . 51316 1 324 . 1 . 1 69 69 CYS CB C 13 28.270 . . . . . . . . 406 C CB . 51316 1 325 . 1 . 1 69 69 CYS N N 15 120.016 . . . . . . . . 406 C N . 51316 1 326 . 1 . 1 70 70 SER H H 1 8.548 . . . . . . . . 407 S HN . 51316 1 327 . 1 . 1 70 70 SER C C 13 174.857 . . . . . . . . 407 S CO . 51316 1 328 . 1 . 1 70 70 SER CA C 13 58.559 . . . . . . . . 407 S CA . 51316 1 329 . 1 . 1 70 70 SER CB C 13 63.901 . . . . . . . . 407 S CB . 51316 1 330 . 1 . 1 70 70 SER N N 15 118.417 . . . . . . . . 407 S N . 51316 1 331 . 1 . 1 71 71 THR H H 1 8.240 . . . . . . . . 408 T HN . 51316 1 332 . 1 . 1 71 71 THR C C 13 174.477 . . . . . . . . 408 T CO . 51316 1 333 . 1 . 1 71 71 THR CA C 13 61.928 . . . . . . . . 408 T CA . 51316 1 334 . 1 . 1 71 71 THR CB C 13 69.696 . . . . . . . . 408 T CB . 51316 1 335 . 1 . 1 71 71 THR N N 15 115.524 . . . . . . . . 408 T N . 51316 1 336 . 1 . 1 72 72 ASN H H 1 8.451 . . . . . . . . 409 N HN . 51316 1 337 . 1 . 1 72 72 ASN C C 13 175.127 . . . . . . . . 409 N CO . 51316 1 338 . 1 . 1 72 72 ASN CA C 13 53.454 . . . . . . . . 409 N CA . 51316 1 339 . 1 . 1 72 72 ASN CB C 13 38.910 . . . . . . . . 409 N CB . 51316 1 340 . 1 . 1 72 72 ASN N N 15 120.781 . . . . . . . . 409 N N . 51316 1 341 . 1 . 1 73 73 ASP H H 1 8.339 . . . . . . . . 410 D HN . 51316 1 342 . 1 . 1 73 73 ASP C C 13 176.403 . . . . . . . . 410 D CO . 51316 1 343 . 1 . 1 73 73 ASP CA C 13 54.752 . . . . . . . . 410 D CA . 51316 1 344 . 1 . 1 73 73 ASP CB C 13 41.067 . . . . . . . . 410 D CB . 51316 1 345 . 1 . 1 73 73 ASP N N 15 121.249 . . . . . . . . 410 D N . 51316 1 346 . 1 . 1 74 74 SER H H 1 8.221 . . . . . . . . 411 S HN . 51316 1 347 . 1 . 1 74 74 SER C C 13 174.445 . . . . . . . . 411 S CO . 51316 1 348 . 1 . 1 74 74 SER CA C 13 58.724 . . . . . . . . 411 S CA . 51316 1 349 . 1 . 1 74 74 SER CB C 13 63.791 . . . . . . . . 411 S CB . 51316 1 350 . 1 . 1 74 74 SER N N 15 115.655 . . . . . . . . 411 S N . 51316 1 351 . 1 . 1 75 75 LEU H H 1 8.248 . . . . . . . . 412 L HN . 51316 1 352 . 1 . 1 75 75 LEU C C 13 176.419 . . . . . . . . 412 L CO . 51316 1 353 . 1 . 1 75 75 LEU CA C 13 55.235 . . . . . . . . 412 L CA . 51316 1 354 . 1 . 1 75 75 LEU CB C 13 42.073 . . . . . . . . 412 L CB . 51316 1 355 . 1 . 1 75 75 LEU N N 15 124.180 . . . . . . . . 412 L N . 51316 1 356 . 1 . 1 76 76 LEU H H 1 7.713 . . . . . . . . 413 L HN . 51316 1 357 . 1 . 1 76 76 LEU C C 13 174.471 . . . . . . . . 413 L CO . 51316 1 358 . 1 . 1 76 76 LEU CA C 13 56.693 . . . . . . . . 413 L CA . 51316 1 359 . 1 . 1 76 76 LEU CB C 13 43.404 . . . . . . . . 413 L CB . 51316 1 360 . 1 . 1 76 76 LEU N N 15 127.833 . . . . . . . . 413 L N . 51316 1 stop_ save_