data_51831 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51831 _Entry.Title ; Backbone assignment of STIM1 CC3 double mutant (L416S + L423S) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-15 _Entry.Accession_date 2023-02-15 _Entry.Last_release_date 2023-02-15 _Entry.Original_release_date 2023-02-15 _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 . _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 Agrim Gupta . . . 0000-0002-2518-9618 51831 2 Manuel Baumgartner . . . . 51831 3 Norbert Muller . . . 0000-0002-7621-3980 51831 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51831 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 51831 '15N chemical shifts' 39 51831 '1H chemical shifts' 39 51831 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 . . 2023-02-17 . original BMRB . 51831 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51831 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N backbone assignment of human STIM1 CC3 double mutant ; _Citation.Status 'in preparation' _Citation.Type 'personal communication' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Agrim Gupta . . . . 51831 1 2 Manuel Baumgartner . . . . 51831 1 3 Norbert Muller . . . . 51831 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51831 _Assembly.ID 1 _Assembly.Name 'STIM1 CC3 double mutant' _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 'STIM1 CC3 double mutant' 1 $entity_1 . . yes native no no . . . 51831 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51831 _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 ; GSNTLFGTFHVAHSSSLDDV DHKILTAKQASSEVTAASRE RLHRW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq A _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'coiled-coil domain 3 (CC3)' _Entity.Mutation 'L416S and L423S' _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 1 386 GLY . 51831 1 2 387 SER . 51831 1 3 388 ASN . 51831 1 4 389 THR . 51831 1 5 390 LEU . 51831 1 6 391 PHE . 51831 1 7 392 GLY . 51831 1 8 393 THR . 51831 1 9 394 PHE . 51831 1 10 395 HIS . 51831 1 11 396 VAL . 51831 1 12 397 ALA . 51831 1 13 398 HIS . 51831 1 14 399 SER . 51831 1 15 400 SER . 51831 1 16 401 SER . 51831 1 17 402 LEU . 51831 1 18 403 ASP . 51831 1 19 404 ASP . 51831 1 20 405 VAL . 51831 1 21 406 ASP . 51831 1 22 407 HIS . 51831 1 23 408 LYS . 51831 1 24 409 ILE . 51831 1 25 410 LEU . 51831 1 26 411 THR . 51831 1 27 412 ALA . 51831 1 28 413 LYS . 51831 1 29 414 GLN . 51831 1 30 415 ALA . 51831 1 31 416 SER . 51831 1 32 417 SER . 51831 1 33 418 GLU . 51831 1 34 419 VAL . 51831 1 35 420 THR . 51831 1 36 421 ALA . 51831 1 37 422 ALA . 51831 1 38 423 SER . 51831 1 39 424 ARG . 51831 1 40 425 GLU . 51831 1 41 426 ARG . 51831 1 42 427 LEU . 51831 1 43 428 HIS . 51831 1 44 429 ARG . 51831 1 45 430 TRP . 51831 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 51831 1 . SER 2 2 51831 1 . ASN 3 3 51831 1 . THR 4 4 51831 1 . LEU 5 5 51831 1 . PHE 6 6 51831 1 . GLY 7 7 51831 1 . THR 8 8 51831 1 . PHE 9 9 51831 1 . HIS 10 10 51831 1 . VAL 11 11 51831 1 . ALA 12 12 51831 1 . HIS 13 13 51831 1 . SER 14 14 51831 1 . SER 15 15 51831 1 . SER 16 16 51831 1 . LEU 17 17 51831 1 . ASP 18 18 51831 1 . ASP 19 19 51831 1 . VAL 20 20 51831 1 . ASP 21 21 51831 1 . HIS 22 22 51831 1 . LYS 23 23 51831 1 . ILE 24 24 51831 1 . LEU 25 25 51831 1 . THR 26 26 51831 1 . ALA 27 27 51831 1 . LYS 28 28 51831 1 . GLN 29 29 51831 1 . ALA 30 30 51831 1 . SER 31 31 51831 1 . SER 32 32 51831 1 . GLU 33 33 51831 1 . VAL 34 34 51831 1 . THR 35 35 51831 1 . ALA 36 36 51831 1 . ALA 37 37 51831 1 . SER 38 38 51831 1 . ARG 39 39 51831 1 . GLU 40 40 51831 1 . ARG 41 41 51831 1 . LEU 42 42 51831 1 . HIS 43 43 51831 1 . ARG 44 44 51831 1 . TRP 45 45 51831 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 51831 _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 . . . . . . . . . . . . . 51831 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 51831 _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 . . 'pGEX 4T-1' . . . 51831 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51831 _Sample.ID 1 _Sample.Name '13C 15N CC3 double mutant' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 51831 1 2 H20 '[U-99% 2H]' . . . . . . 10 . . '% w/v' . . . . 51831 1 3 H20 'natural abundance' . . . . . . 90 . . '% w/v' . . . . 51831 1 4 Triflouroethanol 'natural abundance' . . . . . . 17.5 . . '% v/v' . . . . 51831 1 5 'STIM1 CC3 double mutant' '[U-95% 13C; U-90% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 51831 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 51831 _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 'ionic strength' 0.02 . M 51831 1 pH 6.0 . pH 51831 1 pressure 1 . atm 51831 1 temperature 310 . K 51831 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51831 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2 _Software.DOI . _Software.Details 'Keller and Wuthrich' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51831 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51831 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5, 3.6' _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51831 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51831 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 700MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51831 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51831 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51831 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51831 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51831 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51831 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 51831 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name set_name1 _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 na indirect 0.25144953 . . . . . 51831 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51831 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 51831 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 51831 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51831 1 2 '3D HNCO' . . . 51831 1 3 '3D HNCA' . . . 51831 1 4 '3D HN(CA)CO' . . . 51831 1 5 '3D HNCACB' . . . 51831 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 . . 51831 1 2 $software_2 . . 51831 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 THR H H 1 8.078 0.020 . 1 . . . . . 389 THR H . 51831 1 2 . 1 . 1 4 4 THR C C 13 174.603 0.3 . 1 . . . . . 389 THR C . 51831 1 3 . 1 . 1 4 4 THR CA C 13 61.851 0.3 . 1 . . . . . 389 THR CA . 51831 1 4 . 1 . 1 4 4 THR CB C 13 69.671 0.3 . 1 . . . . . 389 THR CB . 51831 1 5 . 1 . 1 4 4 THR N N 15 114.007 0.3 . 1 . . . . . 389 THR N . 51831 1 6 . 1 . 1 5 5 LEU H H 1 8.120 0.020 . 1 . . . . . 390 LEU H . 51831 1 7 . 1 . 1 5 5 LEU C C 13 177.167 0.3 . 1 . . . . . 390 LEU C . 51831 1 8 . 1 . 1 5 5 LEU CA C 13 55.647 0.3 . 1 . . . . . 390 LEU CA . 51831 1 9 . 1 . 1 5 5 LEU CB C 13 42.238 0.3 . 1 . . . . . 390 LEU CB . 51831 1 10 . 1 . 1 5 5 LEU N N 15 123.573 0.3 . 1 . . . . . 390 LEU N . 51831 1 11 . 1 . 1 6 6 PHE H H 1 8.042 0.020 . 1 . . . . . 391 PHE H . 51831 1 12 . 1 . 1 6 6 PHE C C 13 176.416 0.3 . 1 . . . . . 391 PHE C . 51831 1 13 . 1 . 1 6 6 PHE CA C 13 58.144 0.3 . 1 . . . . . 391 PHE CA . 51831 1 14 . 1 . 1 6 6 PHE CB C 13 39.457 0.3 . 1 . . . . . 391 PHE CB . 51831 1 15 . 1 . 1 6 6 PHE N N 15 119.421 0.3 . 1 . . . . . 391 PHE N . 51831 1 16 . 1 . 1 7 7 GLY H H 1 8.189 0.020 . 1 . . . . . 392 GLY H . 51831 1 17 . 1 . 1 7 7 GLY C C 13 174.327 0.3 . 1 . . . . . 392 GLY C . 51831 1 18 . 1 . 1 7 7 GLY CA C 13 45.591 0.3 . 1 . . . . . 392 GLY CA . 51831 1 19 . 1 . 1 7 7 GLY N N 15 109.198 0.3 . 1 . . . . . 392 GLY N . 51831 1 20 . 1 . 1 8 8 THR H H 1 7.883 0.020 . 1 . . . . . 393 THR H . 51831 1 21 . 1 . 1 8 8 THR C C 13 176.210 0.3 . 1 . . . . . 393 THR C . 51831 1 22 . 1 . 1 8 8 THR CA C 13 61.997 0.3 . 1 . . . . . 393 THR CA . 51831 1 23 . 1 . 1 8 8 THR CB C 13 69.671 0.3 . 1 . . . . . 393 THR CB . 51831 1 24 . 1 . 1 8 8 THR N N 15 113.021 0.3 . 1 . . . . . 393 THR N . 51831 1 25 . 1 . 1 9 9 PHE H H 1 8.071 0.020 . 1 . . . . . 394 PHE H . 51831 1 26 . 1 . 1 9 9 PHE C C 13 175.328 0.3 . 1 . . . . . 394 PHE C . 51831 1 27 . 1 . 1 9 9 PHE CA C 13 58.144 0.3 . 1 . . . . . 394 PHE CA . 51831 1 28 . 1 . 1 9 9 PHE CB C 13 39.528 0.3 . 1 . . . . . 394 PHE CB . 51831 1 29 . 1 . 1 9 9 PHE N N 15 121.459 0.3 . 1 . . . . . 394 PHE N . 51831 1 30 . 1 . 1 11 11 VAL H H 1 7.951 0.020 . 1 . . . . . 396 VAL H . 51831 1 31 . 1 . 1 11 11 VAL C C 13 175.553 0.3 . 1 . . . . . 396 VAL C . 51831 1 32 . 1 . 1 11 11 VAL CA C 13 62.066 0.3 . 1 . . . . . 396 VAL CA . 51831 1 33 . 1 . 1 11 11 VAL CB C 13 32.966 0.3 . 1 . . . . . 396 VAL CB . 51831 1 34 . 1 . 1 11 11 VAL N N 15 120.708 0.3 . 1 . . . . . 396 VAL N . 51831 1 35 . 1 . 1 12 12 ALA H H 1 8.293 0.020 . 1 . . . . . 397 ALA H . 51831 1 36 . 1 . 1 12 12 ALA C C 13 177.330 0.3 . 1 . . . . . 397 ALA C . 51831 1 37 . 1 . 1 12 12 ALA CA C 13 52.295 0.3 . 1 . . . . . 397 ALA CA . 51831 1 38 . 1 . 1 12 12 ALA CB C 13 19.129 0.3 . 1 . . . . . 397 ALA CB . 51831 1 39 . 1 . 1 12 12 ALA N N 15 126.820 0.3 . 1 . . . . . 397 ALA N . 51831 1 40 . 1 . 1 15 15 SER H H 1 8.480 0.020 . 1 . . . . . 400 SER H . 51831 1 41 . 1 . 1 15 15 SER C C 13 174.682 0.3 . 1 . . . . . 400 SER C . 51831 1 42 . 1 . 1 15 15 SER CA C 13 58.351 0.3 . 1 . . . . . 400 SER CA . 51831 1 43 . 1 . 1 15 15 SER CB C 13 63.937 0.3 . 1 . . . . . 400 SER CB . 51831 1 44 . 1 . 1 15 15 SER N N 15 117.804 0.3 . 1 . . . . . 400 SER N . 51831 1 45 . 1 . 1 16 16 SER H H 1 8.348 0.020 . 1 . . . . . 401 SER H . 51831 1 46 . 1 . 1 16 16 SER C C 13 174.752 0.3 . 1 . . . . . 401 SER C . 51831 1 47 . 1 . 1 16 16 SER CA C 13 58.708 0.3 . 1 . . . . . 401 SER CA . 51831 1 48 . 1 . 1 16 16 SER CB C 13 63.707 0.3 . 1 . . . . . 401 SER CB . 51831 1 49 . 1 . 1 16 16 SER N N 15 117.262 0.3 . 1 . . . . . 401 SER N . 51831 1 50 . 1 . 1 17 17 LEU H H 1 8.179 0.020 . 1 . . . . . 402 LEU H . 51831 1 51 . 1 . 1 17 17 LEU C C 13 177.167 0.3 . 1 . . . . . 402 LEU C . 51831 1 52 . 1 . 1 17 17 LEU CA C 13 55.505 0.3 . 1 . . . . . 402 LEU CA . 51831 1 53 . 1 . 1 17 17 LEU CB C 13 42.024 0.3 . 1 . . . . . 402 LEU CB . 51831 1 54 . 1 . 1 17 17 LEU N N 15 122.847 0.3 . 1 . . . . . 402 LEU N . 51831 1 55 . 1 . 1 18 18 ASP H H 1 8.117 0.020 . 1 . . . . . 403 ASP H . 51831 1 56 . 1 . 1 18 18 ASP C C 13 176.154 0.3 . 1 . . . . . 403 ASP C . 51831 1 57 . 1 . 1 18 18 ASP CA C 13 54.667 0.3 . 1 . . . . . 403 ASP CA . 51831 1 58 . 1 . 1 18 18 ASP CB C 13 41.112 0.3 . 1 . . . . . 403 ASP CB . 51831 1 59 . 1 . 1 18 18 ASP N N 15 119.434 0.3 . 1 . . . . . 403 ASP N . 51831 1 60 . 1 . 1 19 19 ASP H H 1 8.123 0.020 . 1 . . . . . 404 ASP H . 51831 1 61 . 1 . 1 19 19 ASP C C 13 176.867 0.3 . 1 . . . . . 404 ASP C . 51831 1 62 . 1 . 1 19 19 ASP CA C 13 54.236 0.3 . 1 . . . . . 404 ASP CA . 51831 1 63 . 1 . 1 19 19 ASP CB C 13 40.960 0.3 . 1 . . . . . 404 ASP CB . 51831 1 64 . 1 . 1 19 19 ASP N N 15 119.905 0.3 . 1 . . . . . 404 ASP N . 51831 1 65 . 1 . 1 20 20 VAL H H 1 7.972 0.020 . 1 . . . . . 405 VAL H . 51831 1 66 . 1 . 1 20 20 VAL C C 13 176.404 0.3 . 1 . . . . . 405 VAL C . 51831 1 67 . 1 . 1 20 20 VAL CA C 13 64.071 0.3 . 1 . . . . . 405 VAL CA . 51831 1 68 . 1 . 1 20 20 VAL CB C 13 32.248 0.3 . 1 . . . . . 405 VAL CB . 51831 1 69 . 1 . 1 20 20 VAL N N 15 119.498 0.3 . 1 . . . . . 405 VAL N . 51831 1 70 . 1 . 1 21 21 ASP H H 1 8.202 0.020 . 1 . . . . . 406 ASP H . 51831 1 71 . 1 . 1 21 21 ASP C C 13 177.205 0.3 . 1 . . . . . 406 ASP C . 51831 1 72 . 1 . 1 21 21 ASP CA C 13 55.505 0.3 . 1 . . . . . 406 ASP CA . 51831 1 73 . 1 . 1 21 21 ASP CB C 13 40.598 0.3 . 1 . . . . . 406 ASP CB . 51831 1 74 . 1 . 1 21 21 ASP N N 15 120.759 0.3 . 1 . . . . . 406 ASP N . 51831 1 75 . 1 . 1 22 22 HIS H H 1 8.301 0.020 . 1 . . . . . 407 HIS H . 51831 1 76 . 1 . 1 22 22 HIS C C 13 175.866 0.3 . 1 . . . . . 407 HIS C . 51831 1 77 . 1 . 1 22 22 HIS CA C 13 57.359 0.3 . 1 . . . . . 407 HIS CA . 51831 1 78 . 1 . 1 22 22 HIS CB C 13 28.473 0.3 . 1 . . . . . 407 HIS CB . 51831 1 79 . 1 . 1 22 22 HIS N N 15 118.161 0.3 . 1 . . . . . 407 HIS N . 51831 1 80 . 1 . 1 23 23 LYS H H 1 8.318 0.020 . 1 . . . . . 408 LYS H . 51831 1 81 . 1 . 1 23 23 LYS C C 13 177.755 0.3 . 1 . . . . . 408 LYS C . 51831 1 82 . 1 . 1 23 23 LYS CA C 13 58.571 0.3 . 1 . . . . . 408 LYS CA . 51831 1 83 . 1 . 1 23 23 LYS CB C 13 32.324 0.3 . 1 . . . . . 408 LYS CB . 51831 1 84 . 1 . 1 23 23 LYS N N 15 121.153 0.3 . 1 . . . . . 408 LYS N . 51831 1 85 . 1 . 1 24 24 ILE H H 1 8.086 0.020 . 1 . . . . . 409 ILE H . 51831 1 86 . 1 . 1 24 24 ILE C C 13 177.104 0.3 . 1 . . . . . 409 ILE C . 51831 1 87 . 1 . 1 24 24 ILE CA C 13 62.922 0.3 . 1 . . . . . 409 ILE CA . 51831 1 88 . 1 . 1 24 24 ILE CB C 13 38.244 0.3 . 1 . . . . . 409 ILE CB . 51831 1 89 . 1 . 1 24 24 ILE N N 15 120.001 0.3 . 1 . . . . . 409 ILE N . 51831 1 90 . 1 . 1 25 25 LEU H H 1 8.026 0.020 . 1 . . . . . 410 LEU H . 51831 1 91 . 1 . 1 25 25 LEU C C 13 178.355 0.3 . 1 . . . . . 410 LEU C . 51831 1 92 . 1 . 1 25 25 LEU CA C 13 56.734 0.3 . 1 . . . . . 410 LEU CA . 51831 1 93 . 1 . 1 25 25 LEU CB C 13 42.043 0.3 . 1 . . . . . 410 LEU CB . 51831 1 94 . 1 . 1 25 25 LEU N N 15 122.325 0.3 . 1 . . . . . 410 LEU N . 51831 1 95 . 1 . 1 26 26 THR H H 1 7.940 0.020 . 1 . . . . . 411 THR H . 51831 1 96 . 1 . 1 26 26 THR C C 13 175.228 0.3 . 1 . . . . . 411 THR C . 51831 1 97 . 1 . 1 26 26 THR CA C 13 63.312 0.3 . 1 . . . . . 411 THR CA . 51831 1 98 . 1 . 1 26 26 THR CB C 13 69.671 0.3 . 1 . . . . . 411 THR CB . 51831 1 99 . 1 . 1 26 26 THR N N 15 112.677 0.3 . 1 . . . . . 411 THR N . 51831 1 100 . 1 . 1 27 27 ALA H H 1 7.994 0.020 . 1 . . . . . 412 ALA H . 51831 1 101 . 1 . 1 27 27 ALA C C 13 178.806 0.3 . 1 . . . . . 412 ALA C . 51831 1 102 . 1 . 1 27 27 ALA CA C 13 53.721 0.3 . 1 . . . . . 412 ALA CA . 51831 1 103 . 1 . 1 27 27 ALA CB C 13 18.630 0.3 . 1 . . . . . 412 ALA CB . 51831 1 104 . 1 . 1 27 27 ALA N N 15 124.974 0.3 . 1 . . . . . 412 ALA N . 51831 1 105 . 1 . 1 28 28 LYS H H 1 8.183 0.020 . 1 . . . . . 413 LYS H . 51831 1 106 . 1 . 1 28 28 LYS C C 13 177.567 0.3 . 1 . . . . . 413 LYS C . 51831 1 107 . 1 . 1 28 28 LYS CA C 13 57.359 0.3 . 1 . . . . . 413 LYS CA . 51831 1 108 . 1 . 1 28 28 LYS CB C 13 32.752 0.3 . 1 . . . . . 413 LYS CB . 51831 1 109 . 1 . 1 28 28 LYS N N 15 119.039 0.3 . 1 . . . . . 413 LYS N . 51831 1 110 . 1 . 1 29 29 GLN H H 1 8.172 0.020 . 1 . . . . . 414 GLN H . 51831 1 111 . 1 . 1 29 29 GLN C C 13 176.466 0.3 . 1 . . . . . 414 GLN C . 51831 1 112 . 1 . 1 29 29 GLN CA C 13 56.931 0.3 . 1 . . . . . 414 GLN CA . 51831 1 113 . 1 . 1 29 29 GLN CB C 13 29.186 0.3 . 1 . . . . . 414 GLN CB . 51831 1 114 . 1 . 1 29 29 GLN N N 15 119.956 0.3 . 1 . . . . . 414 GLN N . 51831 1 115 . 1 . 1 30 30 ALA H H 1 8.233 0.020 . 1 . . . . . 415 ALA H . 51831 1 116 . 1 . 1 30 30 ALA C C 13 178.193 0.3 . 1 . . . . . 415 ALA C . 51831 1 117 . 1 . 1 30 30 ALA CA C 13 53.293 0.3 . 1 . . . . . 415 ALA CA . 51831 1 118 . 1 . 1 30 30 ALA CB C 13 18.915 0.3 . 1 . . . . . 415 ALA CB . 51831 1 119 . 1 . 1 30 30 ALA N N 15 123.726 0.3 . 1 . . . . . 415 ALA N . 51831 1 120 . 1 . 1 31 31 SER H H 1 8.128 0.020 . 1 . . . . . 416 SER H . 51831 1 121 . 1 . 1 31 31 SER C C 13 175.240 0.3 . 1 . . . . . 416 SER C . 51831 1 122 . 1 . 1 31 31 SER CA C 13 58.785 0.3 . 1 . . . . . 416 SER CA . 51831 1 123 . 1 . 1 31 31 SER CB C 13 63.635 0.3 . 1 . . . . . 416 SER CB . 51831 1 124 . 1 . 1 31 31 SER N N 15 113.784 0.3 . 1 . . . . . 416 SER N . 51831 1 125 . 1 . 1 32 32 SER H H 1 8.240 0.020 . 1 . . . . . 417 SER H . 51831 1 126 . 1 . 1 32 32 SER C C 13 174.965 0.3 . 1 . . . . . 417 SER C . 51831 1 127 . 1 . 1 32 32 SER CA C 13 59.300 0.3 . 1 . . . . . 417 SER CA . 51831 1 128 . 1 . 1 32 32 SER CB C 13 63.378 0.3 . 1 . . . . . 417 SER CB . 51831 1 129 . 1 . 1 32 32 SER N N 15 117.359 0.3 . 1 . . . . . 417 SER N . 51831 1 130 . 1 . 1 33 33 GLU H H 1 8.362 0.020 . 1 . . . . . 418 GLU H . 51831 1 131 . 1 . 1 33 33 GLU C C 13 177.217 0.3 . 1 . . . . . 418 GLU C . 51831 1 132 . 1 . 1 33 33 GLU CA C 13 57.288 0.3 . 1 . . . . . 418 GLU CA . 51831 1 133 . 1 . 1 33 33 GLU CB C 13 29.828 0.3 . 1 . . . . . 418 GLU CB . 51831 1 134 . 1 . 1 33 33 GLU N N 15 122.236 0.3 . 1 . . . . . 418 GLU N . 51831 1 135 . 1 . 1 34 34 VAL H H 1 8.027 0.020 . 1 . . . . . 419 VAL H . 51831 1 136 . 1 . 1 34 34 VAL C C 13 177.104 0.3 . 1 . . . . . 419 VAL C . 51831 1 137 . 1 . 1 34 34 VAL CA C 13 63.493 0.3 . 1 . . . . . 419 VAL CA . 51831 1 138 . 1 . 1 34 34 VAL CB C 13 32.110 0.3 . 1 . . . . . 419 VAL CB . 51831 1 139 . 1 . 1 34 34 VAL N N 15 120.020 0.3 . 1 . . . . . 419 VAL N . 51831 1 140 . 1 . 1 35 35 THR H H 1 8.040 0.020 . 1 . . . . . 420 THR H . 51831 1 141 . 1 . 1 35 35 THR C C 13 175.303 0.3 . 1 . . . . . 420 THR C . 51831 1 142 . 1 . 1 35 35 THR CA C 13 62.566 0.3 . 1 . . . . . 420 THR CA . 51831 1 143 . 1 . 1 35 35 THR CB C 13 69.744 0.3 . 1 . . . . . 420 THR CB . 51831 1 144 . 1 . 1 35 35 THR N N 15 115.932 0.3 . 1 . . . . . 420 THR N . 51831 1 145 . 1 . 1 36 36 ALA H H 1 8.233 0.020 . 1 . . . . . 421 ALA H . 51831 1 146 . 1 . 1 36 36 ALA C C 13 178.518 0.3 . 1 . . . . . 421 ALA C . 51831 1 147 . 1 . 1 36 36 ALA CA C 13 53.864 0.3 . 1 . . . . . 421 ALA CA . 51831 1 148 . 1 . 1 36 36 ALA CB C 13 18.488 0.3 . 1 . . . . . 421 ALA CB . 51831 1 149 . 1 . 1 36 36 ALA N N 15 125.063 0.3 . 1 . . . . . 421 ALA N . 51831 1 150 . 1 . 1 37 37 ALA H H 1 8.114 0.020 . 1 . . . . . 422 ALA H . 51831 1 151 . 1 . 1 37 37 ALA C C 13 178.768 0.3 . 1 . . . . . 422 ALA C . 51831 1 152 . 1 . 1 37 37 ALA CA C 13 53.480 0.3 . 1 . . . . . 422 ALA CA . 51831 1 153 . 1 . 1 37 37 ALA CB C 13 18.821 0.3 . 1 . . . . . 422 ALA CB . 51831 1 154 . 1 . 1 37 37 ALA N N 15 121.000 0.3 . 1 . . . . . 422 ALA N . 51831 1 155 . 1 . 1 38 38 SER H H 1 8.013 0.020 . 1 . . . . . 423 SER H . 51831 1 156 . 1 . 1 38 38 SER C C 13 175.441 0.3 . 1 . . . . . 423 SER C . 51831 1 157 . 1 . 1 38 38 SER CA C 13 59.585 0.3 . 1 . . . . . 423 SER CA . 51831 1 158 . 1 . 1 38 38 SER CB C 13 63.459 0.3 . 1 . . . . . 423 SER CB . 51831 1 159 . 1 . 1 38 38 SER N N 15 113.594 0.3 . 1 . . . . . 423 SER N . 51831 1 160 . 1 . 1 39 39 ARG H H 1 8.141 0.020 . 1 . . . . . 424 ARG H . 51831 1 161 . 1 . 1 39 39 ARG C C 13 177.167 0.3 . 1 . . . . . 424 ARG C . 51831 1 162 . 1 . 1 39 39 ARG CA C 13 57.502 0.3 . 1 . . . . . 424 ARG CA . 51831 1 163 . 1 . 1 39 39 ARG CB C 13 30.399 0.3 . 1 . . . . . 424 ARG CB . 51831 1 164 . 1 . 1 39 39 ARG N N 15 121.841 0.3 . 1 . . . . . 424 ARG N . 51831 1 165 . 1 . 1 40 40 GLU H H 1 8.210 0.020 . 1 . . . . . 425 GLU H . 51831 1 166 . 1 . 1 40 40 GLU C C 13 177.054 0.3 . 1 . . . . . 425 GLU C . 51831 1 167 . 1 . 1 40 40 GLU CA C 13 57.074 0.3 . 1 . . . . . 425 GLU CA . 51831 1 168 . 1 . 1 40 40 GLU CB C 13 29.971 0.3 . 1 . . . . . 425 GLU CB . 51831 1 169 . 1 . 1 40 40 GLU N N 15 119.460 0.3 . 1 . . . . . 425 GLU N . 51831 1 170 . 1 . 1 41 41 ARG H H 1 8.012 0.020 . 1 . . . . . 426 ARG H . 51831 1 171 . 1 . 1 41 41 ARG C C 13 176.416 0.3 . 1 . . . . . 426 ARG C . 51831 1 172 . 1 . 1 41 41 ARG CA C 13 56.823 0.3 . 1 . . . . . 426 ARG CA . 51831 1 173 . 1 . 1 41 41 ARG CB C 13 30.399 0.3 . 1 . . . . . 426 ARG CB . 51831 1 174 . 1 . 1 41 41 ARG N N 15 119.493 0.3 . 1 . . . . . 426 ARG N . 51831 1 175 . 1 . 1 42 42 LEU H H 1 7.874 0.020 . 1 . . . . . 427 LEU H . 51831 1 176 . 1 . 1 42 42 LEU C C 13 176.892 0.3 . 1 . . . . . 427 LEU C . 51831 1 177 . 1 . 1 42 42 LEU CA C 13 55.419 0.3 . 1 . . . . . 427 LEU CA . 51831 1 178 . 1 . 1 42 42 LEU CB C 13 42.262 0.3 . 1 . . . . . 427 LEU CB . 51831 1 179 . 1 . 1 42 42 LEU N N 15 120.300 0.3 . 1 . . . . . 427 LEU N . 51831 1 180 . 1 . 1 43 43 HIS H H 1 8.104 0.020 . 1 . . . . . 428 HIS H . 51831 1 181 . 1 . 1 43 43 HIS C C 13 173.852 0.3 . 1 . . . . . 428 HIS C . 51831 1 182 . 1 . 1 43 43 HIS CA C 13 55.291 0.3 . 1 . . . . . 428 HIS CA . 51831 1 183 . 1 . 1 43 43 HIS CB C 13 28.901 0.3 . 1 . . . . . 428 HIS CB . 51831 1 184 . 1 . 1 43 43 HIS N N 15 117.881 0.3 . 1 . . . . . 428 HIS N . 51831 1 185 . 1 . 1 44 44 ARG H H 1 8.028 0.020 . 1 . . . . . 429 ARG H . 51831 1 186 . 1 . 1 44 44 ARG C C 13 174.690 0.3 . 1 . . . . . 429 ARG C . 51831 1 187 . 1 . 1 44 44 ARG CA C 13 56.004 0.3 . 1 . . . . . 429 ARG CA . 51831 1 188 . 1 . 1 44 44 ARG CB C 13 30.827 0.3 . 1 . . . . . 429 ARG CB . 51831 1 189 . 1 . 1 44 44 ARG N N 15 121.823 0.3 . 1 . . . . . 429 ARG N . 51831 1 190 . 1 . 1 45 45 TRP H H 1 7.605 0.020 . 1 . . . . . 430 TRP H . 51831 1 191 . 1 . 1 45 45 TRP C C 13 180.657 0.3 . 1 . . . . . 430 TRP C . 51831 1 192 . 1 . 1 45 45 TRP CA C 13 58.571 0.3 . 1 . . . . . 430 TRP CA . 51831 1 193 . 1 . 1 45 45 TRP CB C 13 30.185 0.3 . 1 . . . . . 430 TRP CB . 51831 1 194 . 1 . 1 45 45 TRP N N 15 126.489 0.3 . 1 . . . . . 430 TRP N . 51831 1 stop_ save_