data_26623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26623 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for integrin beta3 transmembrane and cytoplasmic tail domains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-02 _Entry.Accession_date 2015-08-02 _Entry.Last_release_date 2015-08-03 _Entry.Original_release_date 2015-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Zhenwei Lu . . . . 26623 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Chuck Sanders Group, Vanderbilt' . 26623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 26623 '15N chemical shifts' 70 26623 '1H chemical shifts' 71 26623 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 . . 2017-03-03 . original BMRB . 26623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26624 'integrin beta1 TM/CT' 26623 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26623 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.7554/eLife.18633 _Citation.PubMed_ID 27929375 _Citation.Full_citation . _Citation.Title ; Implications of the differing roles of the beta1 and beta3 transmembrane and cytoplasmic domains for integrin function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 5 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e18633 _Citation.Page_last e18633 _Citation.Year 2016 _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 Zhenwei Lu Z. . . . 26623 1 2 Sijo Mathew S. . . . 26623 1 3 Jiang Chen J. . . . 26623 1 4 Arina Hadziselimovic A. . . . 26623 1 5 Riya Palamuttam R. . . . 26623 1 6 Billy Hudson B. G. . . 26623 1 7 Reinhard Fassler R. . . . 26623 1 8 Ambra Pozzi A. . . . 26623 1 9 Charles Sanders C. R. . . 26623 1 10 Roy Zent R. . . . 26623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26623 _Assembly.ID 1 _Assembly.Name 'integrin beta3 TM/CT' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9651.1 _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 'integrin beta3 TM/CT' 1 $integrin_beta3_TM-CT A . yes native no no . . . 26623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_integrin_beta3_TM-CT _Entity.Sf_category entity _Entity.Sf_framecode integrin_beta3_TM-CT _Entity.Entry_ID 26623 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name integrin_beta3_TM-CT _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 ; HHHHHHGPESPKGPDILVVL LSVMGAILLIGLAALLIWKL LITIHDRKEFAKFEEERARA KWDTANNPLYKEATSTFTNI TYRGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; 'Residues 1-7 represent a non-native affinity tag This is the membrane and cytoplasmic globular domain of integrin beta3' ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9651.1 _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 -6 HIS . 26623 1 2 -5 HIS . 26623 1 3 -4 HIS . 26623 1 4 -3 HIS . 26623 1 5 -2 HIS . 26623 1 6 -1 HIS . 26623 1 7 0 GLY . 26623 1 8 1 PRO . 26623 1 9 2 GLU . 26623 1 10 3 SER . 26623 1 11 4 PRO . 26623 1 12 5 LYS . 26623 1 13 6 GLY . 26623 1 14 7 PRO . 26623 1 15 8 ASP . 26623 1 16 9 ILE . 26623 1 17 10 LEU . 26623 1 18 11 VAL . 26623 1 19 12 VAL . 26623 1 20 13 LEU . 26623 1 21 14 LEU . 26623 1 22 15 SER . 26623 1 23 16 VAL . 26623 1 24 17 MET . 26623 1 25 18 GLY . 26623 1 26 19 ALA . 26623 1 27 20 ILE . 26623 1 28 21 LEU . 26623 1 29 22 LEU . 26623 1 30 23 ILE . 26623 1 31 24 GLY . 26623 1 32 25 LEU . 26623 1 33 26 ALA . 26623 1 34 27 ALA . 26623 1 35 28 LEU . 26623 1 36 29 LEU . 26623 1 37 30 ILE . 26623 1 38 31 TRP . 26623 1 39 32 LYS . 26623 1 40 33 LEU . 26623 1 41 34 LEU . 26623 1 42 35 ILE . 26623 1 43 36 THR . 26623 1 44 37 ILE . 26623 1 45 38 HIS . 26623 1 46 39 ASP . 26623 1 47 40 ARG . 26623 1 48 41 LYS . 26623 1 49 42 GLU . 26623 1 50 43 PHE . 26623 1 51 44 ALA . 26623 1 52 45 LYS . 26623 1 53 46 PHE . 26623 1 54 47 GLU . 26623 1 55 48 GLU . 26623 1 56 49 GLU . 26623 1 57 50 ARG . 26623 1 58 51 ALA . 26623 1 59 52 ARG . 26623 1 60 53 ALA . 26623 1 61 54 LYS . 26623 1 62 55 TRP . 26623 1 63 56 ASP . 26623 1 64 57 THR . 26623 1 65 58 ALA . 26623 1 66 59 ASN . 26623 1 67 60 ASN . 26623 1 68 61 PRO . 26623 1 69 62 LEU . 26623 1 70 63 TYR . 26623 1 71 64 LYS . 26623 1 72 65 GLU . 26623 1 73 66 ALA . 26623 1 74 67 THR . 26623 1 75 68 SER . 26623 1 76 69 THR . 26623 1 77 70 PHE . 26623 1 78 71 THR . 26623 1 79 72 ASN . 26623 1 80 73 ILE . 26623 1 81 74 THR . 26623 1 82 75 TYR . 26623 1 83 76 ARG . 26623 1 84 77 GLY . 26623 1 85 78 THR . 26623 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 . HIS 1 1 26623 1 . HIS 2 2 26623 1 . HIS 3 3 26623 1 . HIS 4 4 26623 1 . HIS 5 5 26623 1 . HIS 6 6 26623 1 . GLY 7 7 26623 1 . PRO 8 8 26623 1 . GLU 9 9 26623 1 . SER 10 10 26623 1 . PRO 11 11 26623 1 . LYS 12 12 26623 1 . GLY 13 13 26623 1 . PRO 14 14 26623 1 . ASP 15 15 26623 1 . ILE 16 16 26623 1 . LEU 17 17 26623 1 . VAL 18 18 26623 1 . VAL 19 19 26623 1 . LEU 20 20 26623 1 . LEU 21 21 26623 1 . SER 22 22 26623 1 . VAL 23 23 26623 1 . MET 24 24 26623 1 . GLY 25 25 26623 1 . ALA 26 26 26623 1 . ILE 27 27 26623 1 . LEU 28 28 26623 1 . LEU 29 29 26623 1 . ILE 30 30 26623 1 . GLY 31 31 26623 1 . LEU 32 32 26623 1 . ALA 33 33 26623 1 . ALA 34 34 26623 1 . LEU 35 35 26623 1 . LEU 36 36 26623 1 . ILE 37 37 26623 1 . TRP 38 38 26623 1 . LYS 39 39 26623 1 . LEU 40 40 26623 1 . LEU 41 41 26623 1 . ILE 42 42 26623 1 . THR 43 43 26623 1 . ILE 44 44 26623 1 . HIS 45 45 26623 1 . ASP 46 46 26623 1 . ARG 47 47 26623 1 . LYS 48 48 26623 1 . GLU 49 49 26623 1 . PHE 50 50 26623 1 . ALA 51 51 26623 1 . LYS 52 52 26623 1 . PHE 53 53 26623 1 . GLU 54 54 26623 1 . GLU 55 55 26623 1 . GLU 56 56 26623 1 . ARG 57 57 26623 1 . ALA 58 58 26623 1 . ARG 59 59 26623 1 . ALA 60 60 26623 1 . LYS 61 61 26623 1 . TRP 62 62 26623 1 . ASP 63 63 26623 1 . THR 64 64 26623 1 . ALA 65 65 26623 1 . ASN 66 66 26623 1 . ASN 67 67 26623 1 . PRO 68 68 26623 1 . LEU 69 69 26623 1 . TYR 70 70 26623 1 . LYS 71 71 26623 1 . GLU 72 72 26623 1 . ALA 73 73 26623 1 . THR 74 74 26623 1 . SER 75 75 26623 1 . THR 76 76 26623 1 . PHE 77 77 26623 1 . THR 78 78 26623 1 . ASN 79 79 26623 1 . ILE 80 80 26623 1 . THR 81 81 26623 1 . TYR 82 82 26623 1 . ARG 83 83 26623 1 . GLY 84 84 26623 1 . THR 85 85 26623 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26623 _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 $integrin_beta3_TM-CT . 562 organism . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26623 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26623 _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 $integrin_beta3_TM-CT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet16b . . . 26623 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26623 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3mM integrin beta3 TM/CT in 20% q=0.3 D6PC/DMPC bicelle, 250mM IMD, pH 6.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'integrin beta3 TM/CT' '[U-100% 13C; U-100% 15N]' . . 1 $integrin_beta3_TM-CT . . 0.3 . . mM . . . . 26623 1 2 DHPC 'natural abundance' . . . . . . 88 . . mM . . . . 26623 1 3 DMPC 'natural abundance' . . . . . . 293 . . mM . . . . 26623 1 4 imidazole 'natural abundance' . . . . . . 250 . . mM . . . . 26623 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26623 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26623 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 26623 _Sample_condition_list.ID 1 _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' 0.25 . M 26623 1 pH 6.5 . pH 26623 1 pressure 1 . atm 26623 1 temperature 318 . K 26623 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26623 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26623 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26623 1 'data analysis' 26623 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26623 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 26623 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26623 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 6 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26623 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26623 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.582 internal indirect 0.251493 . . . . . 26623 1 H 1 water protons . . . . ppm 4.582 internal direct 1 . . . . . 26623 1 N 15 water protons . . . . ppm 4.582 internal indirect 0.10134 . . . . . 26623 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.0063 _Assigned_chem_shift_list.Chem_shift_13C_err 0.26 _Assigned_chem_shift_list.Chem_shift_15N_err 0.18 _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 HNCACB' . . . 26623 1 3 '3D HNCA' . . . 26623 1 4 '3D HNCO' . . . 26623 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 $NMRView . . 26623 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8 8 PRO C C 13 177.0329 0.26 . 1 . . . . 1 PRO C . 26623 1 2 . 1 1 8 8 PRO CA C 13 63.4455 0.26 . 1 . . . . 1 PRO CA . 26623 1 3 . 1 1 8 8 PRO CB C 13 32.1483 0.26 . 1 . . . . 1 PRO CB . 26623 1 4 . 1 1 9 9 GLU H H 1 8.4542 0.0063 . 1 . . . . 2 GLU HN . 26623 1 5 . 1 1 9 9 GLU C C 13 176.2535 0.26 . 1 . . . . 2 GLU C . 26623 1 6 . 1 1 9 9 GLU CA C 13 56.4662 0.26 . 1 . . . . 2 GLU CA . 26623 1 7 . 1 1 9 9 GLU CB C 13 30.4640 0.26 . 1 . . . . 2 GLU CB . 26623 1 8 . 1 1 9 9 GLU N N 15 121.2949 0.18 . 1 . . . . 2 GLU N . 26623 1 9 . 1 1 10 10 SER H H 1 8.1523 0.0063 . 1 . . . . 3 SER HN . 26623 1 10 . 1 1 10 10 SER CA C 13 56.5758 0.26 . 1 . . . . 3 SER CA . 26623 1 11 . 1 1 10 10 SER CB C 13 63.4510 0.26 . 1 . . . . 3 SER CB . 26623 1 12 . 1 1 10 10 SER N N 15 118.4234 0.18 . 1 . . . . 3 SER N . 26623 1 13 . 1 1 11 11 PRO C C 13 176.6014 0.26 . 1 . . . . 4 PRO C . 26623 1 14 . 1 1 11 11 PRO CA C 13 63.3311 0.26 . 1 . . . . 4 PRO CA . 26623 1 15 . 1 1 11 11 PRO CB C 13 32.0969 0.26 . 1 . . . . 4 PRO CB . 26623 1 16 . 1 1 12 12 LYS H H 1 8.4059 0.0063 . 1 . . . . 5 LYS HN . 26623 1 17 . 1 1 12 12 LYS C C 13 176.8384 0.26 . 1 . . . . 5 LYS C . 26623 1 18 . 1 1 12 12 LYS CA C 13 55.9962 0.26 . 1 . . . . 5 LYS CA . 26623 1 19 . 1 1 12 12 LYS CB C 13 33.6614 0.26 . 1 . . . . 5 LYS CB . 26623 1 20 . 1 1 12 12 LYS N N 15 121.7340 0.18 . 1 . . . . 5 LYS N . 26623 1 21 . 1 1 13 13 GLY H H 1 8.3111 0.0063 . 1 . . . . 6 GLY HN . 26623 1 22 . 1 1 13 13 GLY CA C 13 45.6301 0.26 . 1 . . . . 6 GLY CA . 26623 1 23 . 1 1 13 13 GLY N N 15 109.5819 0.18 . 1 . . . . 6 GLY N . 26623 1 24 . 1 1 14 14 PRO C C 13 177.7368 0.26 . 1 . . . . 7 PRO C . 26623 1 25 . 1 1 14 14 PRO CA C 13 59.1622 0.26 . 1 . . . . 7 PRO CA . 26623 1 26 . 1 1 15 15 ASP H H 1 8.1426 0.0063 . 1 . . . . 8 ASP HN . 26623 1 27 . 1 1 15 15 ASP C C 13 176.7797 0.26 . 1 . . . . 8 ASP C . 26623 1 28 . 1 1 15 15 ASP CA C 13 57.1274 0.26 . 1 . . . . 8 ASP CA . 26623 1 29 . 1 1 15 15 ASP N N 15 120.7984 0.18 . 1 . . . . 8 ASP N . 26623 1 30 . 1 1 16 16 ILE H H 1 8.2884 0.0063 . 1 . . . . 9 ILE HN . 26623 1 31 . 1 1 16 16 ILE C C 13 177.7976 0.26 . 1 . . . . 9 ILE C . 26623 1 32 . 1 1 16 16 ILE CA C 13 63.3826 0.26 . 1 . . . . 9 ILE CA . 26623 1 33 . 1 1 16 16 ILE N N 15 121.8782 0.18 . 1 . . . . 9 ILE N . 26623 1 34 . 1 1 17 17 LEU H H 1 8.3088 0.0063 . 1 . . . . 10 LEU HN . 26623 1 35 . 1 1 17 17 LEU C C 13 173.5583 0.26 . 1 . . . . 10 LEU C . 26623 1 36 . 1 1 17 17 LEU CA C 13 58.0322 0.26 . 1 . . . . 10 LEU CA . 26623 1 37 . 1 1 17 17 LEU N N 15 119.9863 0.18 . 1 . . . . 10 LEU N . 26623 1 38 . 1 1 18 18 VAL H H 1 7.7107 0.0063 . 1 . . . . 11 VAL HN . 26623 1 39 . 1 1 18 18 VAL C C 13 179.1218 0.26 . 1 . . . . 11 VAL C . 26623 1 40 . 1 1 18 18 VAL CA C 13 67.1252 0.26 . 1 . . . . 11 VAL CA . 26623 1 41 . 1 1 18 18 VAL N N 15 118.4211 0.18 . 1 . . . . 11 VAL N . 26623 1 42 . 1 1 19 19 VAL H H 1 7.9013 0.0063 . 1 . . . . 12 VAL HN . 26623 1 43 . 1 1 19 19 VAL C C 13 178.0533 0.26 . 1 . . . . 12 VAL C . 26623 1 44 . 1 1 19 19 VAL CA C 13 67.2980 0.26 . 1 . . . . 12 VAL CA . 26623 1 45 . 1 1 19 19 VAL N N 15 121.9925 0.18 . 1 . . . . 12 VAL N . 26623 1 46 . 1 1 20 20 LEU H H 1 8.4204 0.0063 . 1 . . . . 13 LEU HN . 26623 1 47 . 1 1 20 20 LEU C C 13 178.8654 0.26 . 1 . . . . 13 LEU C . 26623 1 48 . 1 1 20 20 LEU CA C 13 58.6019 0.26 . 1 . . . . 13 LEU CA . 26623 1 49 . 1 1 20 20 LEU N N 15 119.5214 0.18 . 1 . . . . 13 LEU N . 26623 1 50 . 1 1 21 21 LEU H H 1 8.5561 0.0063 . 1 . . . . 14 LEU HN . 26623 1 51 . 1 1 21 21 LEU C C 13 178.9029 0.26 . 1 . . . . 14 LEU C . 26623 1 52 . 1 1 21 21 LEU CA C 13 58.4259 0.26 . 1 . . . . 14 LEU CA . 26623 1 53 . 1 1 21 21 LEU N N 15 117.9480 0.18 . 1 . . . . 14 LEU N . 26623 1 54 . 1 1 22 22 SER H H 1 8.0896 0.0063 . 1 . . . . 15 SER HN . 26623 1 55 . 1 1 22 22 SER CA C 13 58.3309 0.26 . 1 . . . . 15 SER CA . 26623 1 56 . 1 1 22 22 SER N N 15 116.2280 0.18 . 1 . . . . 15 SER N . 26623 1 57 . 1 1 23 23 VAL C C 13 177.5186 0.26 . 1 . . . . 16 VAL C . 26623 1 58 . 1 1 24 24 MET H H 1 8.3102 0.0063 . 1 . . . . 17 MET HN . 26623 1 59 . 1 1 24 24 MET C C 13 178.1278 0.26 . 1 . . . . 17 MET C . 26623 1 60 . 1 1 24 24 MET CA C 13 59.2994 0.26 . 1 . . . . 17 MET CA . 26623 1 61 . 1 1 24 24 MET N N 15 117.8147 0.18 . 1 . . . . 17 MET N . 26623 1 62 . 1 1 25 25 GLY H H 1 8.7156 0.0063 . 1 . . . . 18 GLY HN . 26623 1 63 . 1 1 25 25 GLY C C 13 174.1197 0.26 . 1 . . . . 18 GLY C . 26623 1 64 . 1 1 25 25 GLY CA C 13 47.7660 0.26 . 1 . . . . 18 GLY CA . 26623 1 65 . 1 1 25 25 GLY N N 15 106.3804 0.18 . 1 . . . . 18 GLY N . 26623 1 66 . 1 1 26 26 ALA H H 1 8.1940 0.0063 . 1 . . . . 19 ALA HN . 26623 1 67 . 1 1 26 26 ALA C C 13 178.8532 0.26 . 1 . . . . 19 ALA C . 26623 1 68 . 1 1 26 26 ALA CA C 13 55.8421 0.26 . 1 . . . . 19 ALA CA . 26623 1 69 . 1 1 26 26 ALA N N 15 123.2800 0.18 . 1 . . . . 19 ALA N . 26623 1 70 . 1 1 27 27 ILE H H 1 8.0826 0.0063 . 1 . . . . 20 ILE HN . 26623 1 71 . 1 1 27 27 ILE C C 13 177.5030 0.26 . 1 . . . . 20 ILE C . 26623 1 72 . 1 1 27 27 ILE CA C 13 63.4000 0.26 . 1 . . . . 20 ILE CA . 26623 1 73 . 1 1 27 27 ILE N N 15 116.9032 0.18 . 1 . . . . 20 ILE N . 26623 1 74 . 1 1 28 28 LEU H H 1 8.1027 0.0063 . 1 . . . . 21 LEU HN . 26623 1 75 . 1 1 28 28 LEU C C 13 178.6870 0.26 . 1 . . . . 21 LEU C . 26623 1 76 . 1 1 28 28 LEU CA C 13 56.5500 0.26 . 1 . . . . 21 LEU CA . 26623 1 77 . 1 1 28 28 LEU N N 15 119.4884 0.18 . 1 . . . . 21 LEU N . 26623 1 78 . 1 1 29 29 LEU H H 1 8.0971 0.0063 . 1 . . . . 22 LEU HN . 26623 1 79 . 1 1 29 29 LEU CA C 13 59.0120 0.26 . 1 . . . . 22 LEU CA . 26623 1 80 . 1 1 29 29 LEU N N 15 117.8840 0.18 . 1 . . . . 22 LEU N . 26623 1 81 . 1 1 30 30 ILE H H 1 8.3102 0.0063 . 1 . . . . 23 ILE HN . 26623 1 82 . 1 1 30 30 ILE C C 13 177.6556 0.26 . 1 . . . . 23 ILE C . 26623 1 83 . 1 1 30 30 ILE CA C 13 68.6093 0.26 . 1 . . . . 23 ILE CA . 26623 1 84 . 1 1 30 30 ILE N N 15 118.4917 0.18 . 1 . . . . 23 ILE N . 26623 1 85 . 1 1 31 31 GLY H H 1 8.6092 0.0063 . 1 . . . . 24 GLY HN . 26623 1 86 . 1 1 31 31 GLY C C 13 175.8088 0.26 . 1 . . . . 24 GLY C . 26623 1 87 . 1 1 31 31 GLY CA C 13 47.3297 0.26 . 1 . . . . 24 GLY CA . 26623 1 88 . 1 1 31 31 GLY N N 15 107.8509 0.18 . 1 . . . . 24 GLY N . 26623 1 89 . 1 1 32 32 LEU H H 1 8.6624 0.0063 . 1 . . . . 25 LEU HN . 26623 1 90 . 1 1 32 32 LEU C C 13 178.3050 0.26 . 1 . . . . 25 LEU C . 26623 1 91 . 1 1 32 32 LEU CA C 13 56.2197 0.26 . 1 . . . . 25 LEU CA . 26623 1 92 . 1 1 32 32 LEU N N 15 121.8097 0.18 . 1 . . . . 25 LEU N . 26623 1 93 . 1 1 33 33 ALA H H 1 8.3360 0.0063 . 1 . . . . 26 ALA HN . 26623 1 94 . 1 1 33 33 ALA C C 13 178.8228 0.26 . 1 . . . . 26 ALA C . 26623 1 95 . 1 1 33 33 ALA CA C 13 55.7803 0.26 . 1 . . . . 26 ALA CA . 26623 1 96 . 1 1 33 33 ALA N N 15 120.8618 0.18 . 1 . . . . 26 ALA N . 26623 1 97 . 1 1 34 34 ALA H H 1 8.4995 0.0063 . 1 . . . . 27 ALA HN . 26623 1 98 . 1 1 34 34 ALA C C 13 178.1257 0.26 . 1 . . . . 27 ALA C . 26623 1 99 . 1 1 34 34 ALA CA C 13 55.6367 0.26 . 1 . . . . 27 ALA CA . 26623 1 100 . 1 1 34 34 ALA N N 15 118.9878 0.18 . 1 . . . . 27 ALA N . 26623 1 101 . 1 1 35 35 LEU H H 1 8.1445 0.0063 . 1 . . . . 28 LEU HN . 26623 1 102 . 1 1 35 35 LEU C C 13 178.5669 0.26 . 1 . . . . 28 LEU C . 26623 1 103 . 1 1 35 35 LEU CA C 13 58.4746 0.26 . 1 . . . . 28 LEU CA . 26623 1 104 . 1 1 35 35 LEU N N 15 118.4214 0.18 . 1 . . . . 28 LEU N . 26623 1 105 . 1 1 36 36 LEU H H 1 8.2304 0.0063 . 1 . . . . 29 LEU HN . 26623 1 106 . 1 1 36 36 LEU C C 13 178.5148 0.26 . 1 . . . . 29 LEU C . 26623 1 107 . 1 1 36 36 LEU CA C 13 58.6034 0.26 . 1 . . . . 29 LEU CA . 26623 1 108 . 1 1 36 36 LEU N N 15 118.9831 0.18 . 1 . . . . 29 LEU N . 26623 1 109 . 1 1 37 37 ILE H H 1 8.3764 0.0063 . 1 . . . . 30 ILE HN . 26623 1 110 . 1 1 37 37 ILE C C 13 177.0140 0.26 . 1 . . . . 30 ILE C . 26623 1 111 . 1 1 37 37 ILE CA C 13 65.2725 0.26 . 1 . . . . 30 ILE CA . 26623 1 112 . 1 1 37 37 ILE N N 15 118.7505 0.18 . 1 . . . . 30 ILE N . 26623 1 113 . 1 1 38 38 TRP H H 1 8.5181 0.0063 . 1 . . . . 31 TRP HN . 26623 1 114 . 1 1 38 38 TRP C C 13 177.0161 0.26 . 1 . . . . 31 TRP C . 26623 1 115 . 1 1 38 38 TRP CA C 13 63.3877 0.26 . 1 . . . . 31 TRP CA . 26623 1 116 . 1 1 38 38 TRP N N 15 121.3306 0.18 . 1 . . . . 31 TRP N . 26623 1 117 . 1 1 39 39 LYS H H 1 8.3588 0.0063 . 1 . . . . 32 LYS HN . 26623 1 118 . 1 1 39 39 LYS C C 13 179.6125 0.26 . 1 . . . . 32 LYS C . 26623 1 119 . 1 1 39 39 LYS CA C 13 58.3803 0.26 . 1 . . . . 32 LYS CA . 26623 1 120 . 1 1 39 39 LYS N N 15 116.4288 0.18 . 1 . . . . 32 LYS N . 26623 1 121 . 1 1 40 40 LEU H H 1 8.3790 0.0063 . 1 . . . . 33 LEU HN . 26623 1 122 . 1 1 40 40 LEU C C 13 179.3460 0.26 . 1 . . . . 33 LEU C . 26623 1 123 . 1 1 40 40 LEU CA C 13 58.5246 0.26 . 1 . . . . 33 LEU CA . 26623 1 124 . 1 1 40 40 LEU N N 15 121.9116 0.18 . 1 . . . . 33 LEU N . 26623 1 125 . 1 1 41 41 LEU H H 1 8.1014 0.0063 . 1 . . . . 34 LEU HN . 26623 1 126 . 1 1 41 41 LEU C C 13 177.5564 0.26 . 1 . . . . 34 LEU C . 26623 1 127 . 1 1 41 41 LEU CA C 13 58.7700 0.26 . 1 . . . . 34 LEU CA . 26623 1 128 . 1 1 41 41 LEU N N 15 117.5424 0.18 . 1 . . . . 34 LEU N . 26623 1 129 . 1 1 42 42 ILE H H 1 8.4256 0.0063 . 1 . . . . 35 ILE HN . 26623 1 130 . 1 1 42 42 ILE C C 13 177.8646 0.26 . 1 . . . . 35 ILE C . 26623 1 131 . 1 1 42 42 ILE CA C 13 68.5890 0.26 . 1 . . . . 35 ILE CA . 26623 1 132 . 1 1 42 42 ILE N N 15 119.4693 0.18 . 1 . . . . 35 ILE N . 26623 1 133 . 1 1 43 43 THR H H 1 7.6697 0.0063 . 1 . . . . 36 THR HN . 26623 1 134 . 1 1 43 43 THR C C 13 176.5292 0.26 . 1 . . . . 36 THR C . 26623 1 135 . 1 1 43 43 THR CA C 13 66.5728 0.26 . 1 . . . . 36 THR CA . 26623 1 136 . 1 1 43 43 THR N N 15 117.0530 0.18 . 1 . . . . 36 THR N . 26623 1 137 . 1 1 44 44 ILE H H 1 8.0972 0.0063 . 1 . . . . 37 ILE HN . 26623 1 138 . 1 1 44 44 ILE C C 13 177.4000 0.26 . 1 . . . . 37 ILE C . 26623 1 139 . 1 1 44 44 ILE N N 15 120.0950 0.18 . 1 . . . . 37 ILE N . 26623 1 140 . 1 1 45 45 HIS H H 1 8.0079 0.0063 . 1 . . . . 38 HIS HN . 26623 1 141 . 1 1 45 45 HIS C C 13 175.7832 0.26 . 1 . . . . 38 HIS C . 26623 1 142 . 1 1 45 45 HIS CA C 13 58.7067 0.26 . 1 . . . . 38 HIS CA . 26623 1 143 . 1 1 45 45 HIS CB C 13 32.6021 0.26 . 1 . . . . 38 HIS CB . 26623 1 144 . 1 1 45 45 HIS N N 15 119.2870 0.18 . 1 . . . . 38 HIS N . 26623 1 145 . 1 1 46 46 ASP H H 1 8.1901 0.0063 . 1 . . . . 39 ASP HN . 26623 1 146 . 1 1 46 46 ASP C C 13 177.2490 0.26 . 1 . . . . 39 ASP C . 26623 1 147 . 1 1 46 46 ASP CA C 13 55.6916 0.26 . 1 . . . . 39 ASP CA . 26623 1 148 . 1 1 46 46 ASP N N 15 119.8351 0.18 . 1 . . . . 39 ASP N . 26623 1 149 . 1 1 47 47 ARG H H 1 7.9562 0.0063 . 1 . . . . 40 ARG HN . 26623 1 150 . 1 1 47 47 ARG C C 13 177.6434 0.26 . 1 . . . . 40 ARG C . 26623 1 151 . 1 1 47 47 ARG CA C 13 57.4500 0.26 . 1 . . . . 40 ARG CA . 26623 1 152 . 1 1 47 47 ARG CB C 13 30.1775 0.26 . 1 . . . . 40 ARG CB . 26623 1 153 . 1 1 47 47 ARG N N 15 120.5192 0.18 . 1 . . . . 40 ARG N . 26623 1 154 . 1 1 48 48 LYS H H 1 8.2388 0.0063 . 1 . . . . 41 LYS HN . 26623 1 155 . 1 1 48 48 LYS CA C 13 56.7601 0.26 . 1 . . . . 41 LYS CA . 26623 1 156 . 1 1 48 48 LYS N N 15 121.4563 0.18 . 1 . . . . 41 LYS N . 26623 1 157 . 1 1 49 49 GLU C C 13 177.3910 0.26 . 1 . . . . 42 GLU C . 26623 1 158 . 1 1 49 49 GLU CA C 13 57.7000 0.26 . 1 . . . . 42 GLU CA . 26623 1 159 . 1 1 50 50 PHE H H 1 7.9735 0.0063 . 1 . . . . 43 PHE HN . 26623 1 160 . 1 1 50 50 PHE C C 13 176.3013 0.26 . 1 . . . . 43 PHE C . 26623 1 161 . 1 1 50 50 PHE CA C 13 62.6633 0.26 . 1 . . . . 43 PHE CA . 26623 1 162 . 1 1 50 50 PHE CB C 13 39.3628 0.26 . 1 . . . . 43 PHE CB . 26623 1 163 . 1 1 50 50 PHE N N 15 119.9025 0.18 . 1 . . . . 43 PHE N . 26623 1 164 . 1 1 51 51 ALA H H 1 7.9000 0.0063 . 1 . . . . 44 ALA HN . 26623 1 165 . 1 1 51 51 ALA C C 13 178.4998 0.26 . 1 . . . . 44 ALA C . 26623 1 166 . 1 1 51 51 ALA CA C 13 53.6601 0.26 . 1 . . . . 44 ALA CA . 26623 1 167 . 1 1 51 51 ALA N N 15 123.2890 0.18 . 1 . . . . 44 ALA N . 26623 1 168 . 1 1 52 52 LYS H H 1 7.7960 0.0063 . 1 . . . . 45 LYS HN . 26623 1 169 . 1 1 52 52 LYS C C 13 177.2952 0.26 . 1 . . . . 45 LYS C . 26623 1 170 . 1 1 52 52 LYS CA C 13 57.5329 0.26 . 1 . . . . 45 LYS CA . 26623 1 171 . 1 1 52 52 LYS CB C 13 32.5986 0.26 . 1 . . . . 45 LYS CB . 26623 1 172 . 1 1 52 52 LYS N N 15 119.2900 0.18 . 1 . . . . 45 LYS N . 26623 1 173 . 1 1 53 53 PHE H H 1 7.8997 0.0063 . 1 . . . . 46 PHE HN . 26623 1 174 . 1 1 53 53 PHE CA C 13 59.1508 0.26 . 1 . . . . 46 PHE CA . 26623 1 175 . 1 1 53 53 PHE CB C 13 39.0887 0.26 . 1 . . . . 46 PHE CB . 26623 1 176 . 1 1 53 53 PHE N N 15 120.6006 0.18 . 1 . . . . 46 PHE N . 26623 1 177 . 1 1 54 54 GLU C C 13 177.6215 0.26 . 1 . . . . 47 GLU C . 26623 1 178 . 1 1 55 55 GLU H H 1 8.1008 0.0063 . 1 . . . . 48 GLU HN . 26623 1 179 . 1 1 55 55 GLU CA C 13 58.1357 0.26 . 1 . . . . 48 GLU CA . 26623 1 180 . 1 1 55 55 GLU CB C 13 30.0627 0.26 . 1 . . . . 48 GLU CB . 26623 1 181 . 1 1 55 55 GLU N N 15 121.3871 0.18 . 1 . . . . 48 GLU N . 26623 1 182 . 1 1 56 56 GLU H H 1 7.9868 0.0063 . 1 . . . . 49 GLU HN . 26623 1 183 . 1 1 56 56 GLU C C 13 177.9345 0.26 . 1 . . . . 49 GLU C . 26623 1 184 . 1 1 56 56 GLU CA C 13 58.0900 0.26 . 1 . . . . 49 GLU CA . 26623 1 185 . 1 1 56 56 GLU CB C 13 30.2641 0.26 . 1 . . . . 49 GLU CB . 26623 1 186 . 1 1 57 57 ARG H H 1 7.9872 0.0063 . 1 . . . . 50 ARG HN . 26623 1 187 . 1 1 57 57 ARG C C 13 177.1265 0.26 . 1 . . . . 50 ARG C . 26623 1 188 . 1 1 57 57 ARG CA C 13 57.5216 0.26 . 1 . . . . 50 ARG CA . 26623 1 189 . 1 1 57 57 ARG CB C 13 30.2641 0.26 . 1 . . . . 50 ARG CB . 26623 1 190 . 1 1 57 57 ARG N N 15 120.5585 0.18 . 1 . . . . 50 ARG N . 26623 1 191 . 1 1 58 58 ALA H H 1 7.8754 0.0063 . 1 . . . . 51 ALA HN . 26623 1 192 . 1 1 58 58 ALA C C 13 178.3435 0.26 . 1 . . . . 51 ALA C . 26623 1 193 . 1 1 58 58 ALA CA C 13 53.4752 0.26 . 1 . . . . 51 ALA CA . 26623 1 194 . 1 1 58 58 ALA CB C 13 18.8823 0.26 . 1 . . . . 51 ALA CB . 26623 1 195 . 1 1 58 58 ALA N N 15 122.9876 0.18 . 1 . . . . 51 ALA N . 26623 1 196 . 1 1 59 59 ARG H H 1 7.8017 0.0063 . 1 . . . . 52 ARG HN . 26623 1 197 . 1 1 59 59 ARG C C 13 176.5030 0.26 . 1 . . . . 52 ARG C . 26623 1 198 . 1 1 59 59 ARG CA C 13 56.9364 0.26 . 1 . . . . 52 ARG CA . 26623 1 199 . 1 1 59 59 ARG CB C 13 30.7017 0.26 . 1 . . . . 52 ARG CB . 26623 1 200 . 1 1 59 59 ARG N N 15 118.8901 0.18 . 1 . . . . 52 ARG N . 26623 1 201 . 1 1 60 60 ALA H H 1 7.8700 0.0063 . 1 . . . . 53 ALA HN . 26623 1 202 . 1 1 60 60 ALA CA C 13 52.8569 0.26 . 1 . . . . 53 ALA CA . 26623 1 203 . 1 1 60 60 ALA CB C 13 19.0362 0.26 . 1 . . . . 53 ALA CB . 26623 1 204 . 1 1 60 60 ALA N N 15 123.5206 0.18 . 1 . . . . 53 ALA N . 26623 1 205 . 1 1 61 61 LYS H H 1 7.8282 0.0063 . 1 . . . . 54 LYS HN . 26623 1 206 . 1 1 61 61 LYS C C 13 177.1427 0.26 . 1 . . . . 54 LYS C . 26623 1 207 . 1 1 61 61 LYS CA C 13 56.8634 0.26 . 1 . . . . 54 LYS CA . 26623 1 208 . 1 1 61 61 LYS CB C 13 32.8929 0.26 . 1 . . . . 54 LYS CB . 26623 1 209 . 1 1 61 61 LYS N N 15 119.3987 0.18 . 1 . . . . 54 LYS N . 26623 1 210 . 1 1 62 62 TRP H H 1 7.8373 0.0063 . 1 . . . . 55 TRP HN . 26623 1 211 . 1 1 62 62 TRP C C 13 175.8817 0.26 . 1 . . . . 55 TRP C . 26623 1 212 . 1 1 62 62 TRP CA C 13 57.1635 0.26 . 1 . . . . 55 TRP CA . 26623 1 213 . 1 1 62 62 TRP CB C 13 29.6056 0.26 . 1 . . . . 55 TRP CB . 26623 1 214 . 1 1 62 62 TRP N N 15 120.5594 0.18 . 1 . . . . 55 TRP N . 26623 1 215 . 1 1 63 63 ASP H H 1 8.0813 0.0063 . 1 . . . . 56 ASP HN . 26623 1 216 . 1 1 63 63 ASP C C 13 176.6359 0.26 . 1 . . . . 56 ASP C . 26623 1 217 . 1 1 63 63 ASP CA C 13 54.3998 0.26 . 1 . . . . 56 ASP CA . 26623 1 218 . 1 1 63 63 ASP CB C 13 41.3266 0.26 . 1 . . . . 56 ASP CB . 26623 1 219 . 1 1 63 63 ASP N N 15 121.8416 0.18 . 1 . . . . 56 ASP N . 26623 1 220 . 1 1 64 64 THR H H 1 7.8877 0.0063 . 1 . . . . 57 THR HN . 26623 1 221 . 1 1 64 64 THR C C 13 174.8447 0.26 . 1 . . . . 57 THR C . 26623 1 222 . 1 1 64 64 THR CA C 13 62.6546 0.26 . 1 . . . . 57 THR CA . 26623 1 223 . 1 1 64 64 THR CB C 13 69.5535 0.26 . 1 . . . . 57 THR CB . 26623 1 224 . 1 1 64 64 THR N N 15 114.1289 0.18 . 1 . . . . 57 THR N . 26623 1 225 . 1 1 65 65 ALA H H 1 8.0670 0.0063 . 1 . . . . 58 ALA HN . 26623 1 226 . 1 1 65 65 ALA C C 13 177.5228 0.26 . 1 . . . . 58 ALA C . 26623 1 227 . 1 1 65 65 ALA CA C 13 53.2106 0.26 . 1 . . . . 58 ALA CA . 26623 1 228 . 1 1 65 65 ALA CB C 13 19.1689 0.26 . 1 . . . . 58 ALA CB . 26623 1 229 . 1 1 65 65 ALA N N 15 124.8716 0.18 . 1 . . . . 58 ALA N . 26623 1 230 . 1 1 66 66 ASN H H 1 8.0004 0.0063 . 1 . . . . 59 ASN HN . 26623 1 231 . 1 1 66 66 ASN C C 13 174.3671 0.26 . 1 . . . . 59 ASN C . 26623 1 232 . 1 1 66 66 ASN CA C 13 53.1431 0.26 . 1 . . . . 59 ASN CA . 26623 1 233 . 1 1 66 66 ASN CB C 13 39.2085 0.26 . 1 . . . . 59 ASN CB . 26623 1 234 . 1 1 66 66 ASN N N 15 116.4221 0.18 . 1 . . . . 59 ASN N . 26623 1 235 . 1 1 67 67 ASN H H 1 7.9450 0.0063 . 1 . . . . 60 ASN HN . 26623 1 236 . 1 1 67 67 ASN CA C 13 51.4698 0.26 . 1 . . . . 60 ASN CA . 26623 1 237 . 1 1 67 67 ASN CB C 13 39.3170 0.26 . 1 . . . . 60 ASN CB . 26623 1 238 . 1 1 67 67 ASN N N 15 120.0010 0.18 . 1 . . . . 60 ASN N . 26623 1 239 . 1 1 68 68 PRO C C 13 177.1583 0.26 . 1 . . . . 61 PRO C . 26623 1 240 . 1 1 68 68 PRO CA C 13 64.0831 0.26 . 1 . . . . 61 PRO CA . 26623 1 241 . 1 1 68 68 PRO CB C 13 32.2368 0.26 . 1 . . . . 61 PRO CB . 26623 1 242 . 1 1 69 69 LEU H H 1 8.0307 0.0063 . 1 . . . . 62 LEU HN . 26623 1 243 . 1 1 69 69 LEU C C 13 177.2979 0.26 . 1 . . . . 62 LEU C . 26623 1 244 . 1 1 69 69 LEU CA C 13 56.1666 0.26 . 1 . . . . 62 LEU CA . 26623 1 245 . 1 1 69 69 LEU CB C 13 46.7869 0.26 . 1 . . . . 62 LEU CB . 26623 1 246 . 1 1 69 69 LEU N N 15 119.8267 0.18 . 1 . . . . 62 LEU N . 26623 1 247 . 1 1 70 70 TYR H H 1 7.6155 0.0063 . 1 . . . . 63 TYR HN . 26623 1 248 . 1 1 70 70 TYR C C 13 175.9666 0.26 . 1 . . . . 63 TYR C . 26623 1 249 . 1 1 70 70 TYR CA C 13 58.1926 0.26 . 1 . . . . 63 TYR CA . 26623 1 250 . 1 1 70 70 TYR CB C 13 38.6175 0.26 . 1 . . . . 63 TYR CB . 26623 1 251 . 1 1 70 70 TYR N N 15 118.7448 0.18 . 1 . . . . 63 TYR N . 26623 1 252 . 1 1 71 71 LYS H H 1 7.8029 0.0063 . 1 . . . . 64 LYS HN . 26623 1 253 . 1 1 71 71 LYS C C 13 176.6590 0.26 . 1 . . . . 64 LYS C . 26623 1 254 . 1 1 71 71 LYS CA C 13 56.9479 0.26 . 1 . . . . 64 LYS CA . 26623 1 255 . 1 1 71 71 LYS CB C 13 33.1761 0.26 . 1 . . . . 64 LYS CB . 26623 1 256 . 1 1 71 71 LYS N N 15 122.3095 0.18 . 1 . . . . 64 LYS N . 26623 1 257 . 1 1 72 72 GLU H H 1 8.1521 0.0063 . 1 . . . . 65 GLU HN . 26623 1 258 . 1 1 72 72 GLU C C 13 176.8514 0.26 . 1 . . . . 65 GLU C . 26623 1 259 . 1 1 72 72 GLU CA C 13 57.0859 0.26 . 1 . . . . 65 GLU CA . 26623 1 260 . 1 1 72 72 GLU CB C 13 30.0977 0.26 . 1 . . . . 65 GLU CB . 26623 1 261 . 1 1 72 72 GLU N N 15 121.3914 0.18 . 1 . . . . 65 GLU N . 26623 1 262 . 1 1 73 73 ALA H H 1 8.1939 0.0063 . 1 . . . . 66 ALA HN . 26623 1 263 . 1 1 73 73 ALA C C 13 178.0385 0.26 . 1 . . . . 66 ALA C . 26623 1 264 . 1 1 73 73 ALA CA C 13 53.2569 0.26 . 1 . . . . 66 ALA CA . 26623 1 265 . 1 1 73 73 ALA CB C 13 19.2638 0.26 . 1 . . . . 66 ALA CB . 26623 1 266 . 1 1 73 73 ALA N N 15 124.5340 0.18 . 1 . . . . 66 ALA N . 26623 1 267 . 1 1 74 74 THR H H 1 7.9184 0.0063 . 1 . . . . 67 THR HN . 26623 1 268 . 1 1 74 74 THR C C 13 175.1410 0.26 . 1 . . . . 67 THR C . 26623 1 269 . 1 1 74 74 THR CA C 13 62.6601 0.26 . 1 . . . . 67 THR CA . 26623 1 270 . 1 1 74 74 THR CB C 13 69.7090 0.26 . 1 . . . . 67 THR CB . 26623 1 271 . 1 1 74 74 THR N N 15 111.9176 0.18 . 1 . . . . 67 THR N . 26623 1 272 . 1 1 75 75 SER H H 1 8.0708 0.0063 . 1 . . . . 68 SER HN . 26623 1 273 . 1 1 75 75 SER C C 13 174.8746 0.26 . 1 . . . . 68 SER C . 26623 1 274 . 1 1 75 75 SER CA C 13 58.9712 0.26 . 1 . . . . 68 SER CA . 26623 1 275 . 1 1 75 75 SER CB C 13 63.8896 0.26 . 1 . . . . 68 SER CB . 26623 1 276 . 1 1 75 75 SER N N 15 117.8760 0.18 . 1 . . . . 68 SER N . 26623 1 277 . 1 1 76 76 THR H H 1 7.9550 0.0063 . 1 . . . . 69 THR HN . 26623 1 278 . 1 1 76 76 THR C C 13 174.5743 0.26 . 1 . . . . 69 THR C . 26623 1 279 . 1 1 76 76 THR CA C 13 63.1300 0.26 . 1 . . . . 69 THR CA . 26623 1 280 . 1 1 76 76 THR CB C 13 69.6438 0.26 . 1 . . . . 69 THR CB . 26623 1 281 . 1 1 76 76 THR N N 15 116.2625 0.18 . 1 . . . . 69 THR N . 26623 1 282 . 1 1 77 77 PHE H H 1 8.0717 0.0063 . 1 . . . . 70 PHE HN . 26623 1 283 . 1 1 77 77 PHE C C 13 175.8545 0.26 . 1 . . . . 70 PHE C . 26623 1 284 . 1 1 77 77 PHE CA C 13 58.3673 0.26 . 1 . . . . 70 PHE CA . 26623 1 285 . 1 1 77 77 PHE CB C 13 39.4266 0.26 . 1 . . . . 70 PHE CB . 26623 1 286 . 1 1 77 77 PHE N N 15 120.9755 0.18 . 1 . . . . 70 PHE N . 26623 1 287 . 1 1 78 78 THR H H 1 7.8321 0.0063 . 1 . . . . 71 THR HN . 26623 1 288 . 1 1 78 78 THR C C 13 174.1861 0.26 . 1 . . . . 71 THR C . 26623 1 289 . 1 1 78 78 THR CA C 13 62.6720 0.26 . 1 . . . . 71 THR CA . 26623 1 290 . 1 1 78 78 THR CB C 13 69.6986 0.26 . 1 . . . . 71 THR CB . 26623 1 291 . 1 1 78 78 THR N N 15 113.9323 0.18 . 1 . . . . 71 THR N . 26623 1 292 . 1 1 79 79 ASN H H 1 8.1510 0.0063 . 1 . . . . 72 ASN HN . 26623 1 293 . 1 1 79 79 ASN C C 13 175.1569 0.26 . 1 . . . . 72 ASN C . 26623 1 294 . 1 1 79 79 ASN CA C 13 53.6643 0.26 . 1 . . . . 72 ASN CA . 26623 1 295 . 1 1 79 79 ASN CB C 13 38.9799 0.26 . 1 . . . . 72 ASN CB . 26623 1 296 . 1 1 79 79 ASN N N 15 120.6291 0.18 . 1 . . . . 72 ASN N . 26623 1 297 . 1 1 80 80 ILE H H 1 7.8525 0.0063 . 1 . . . . 73 ILE HN . 26623 1 298 . 1 1 80 80 ILE C C 13 175.8133 0.26 . 1 . . . . 73 ILE C . 26623 1 299 . 1 1 80 80 ILE CA C 13 61.7348 0.26 . 1 . . . . 73 ILE CA . 26623 1 300 . 1 1 80 80 ILE CB C 13 38.8063 0.26 . 1 . . . . 73 ILE CB . 26623 1 301 . 1 1 80 80 ILE N N 15 120.2772 0.18 . 1 . . . . 73 ILE N . 26623 1 302 . 1 1 81 81 THR H H 1 7.8929 0.0063 . 1 . . . . 74 THR HN . 26623 1 303 . 1 1 81 81 THR C C 13 174.0404 0.26 . 1 . . . . 74 THR C . 26623 1 304 . 1 1 81 81 THR CA C 13 61.9767 0.26 . 1 . . . . 74 THR CA . 26623 1 305 . 1 1 81 81 THR CB C 13 69.9095 0.26 . 1 . . . . 74 THR CB . 26623 1 306 . 1 1 81 81 THR N N 15 116.7972 0.18 . 1 . . . . 74 THR N . 26623 1 307 . 1 1 82 82 TYR H H 1 8.0058 0.0063 . 1 . . . . 75 TYR HN . 26623 1 308 . 1 1 82 82 TYR C C 13 175.3589 0.26 . 1 . . . . 75 TYR C . 26623 1 309 . 1 1 82 82 TYR CA C 13 58.1605 0.26 . 1 . . . . 75 TYR CA . 26623 1 310 . 1 1 82 82 TYR CB C 13 38.9193 0.26 . 1 . . . . 75 TYR CB . 26623 1 311 . 1 1 82 82 TYR N N 15 122.9636 0.18 . 1 . . . . 75 TYR N . 26623 1 312 . 1 1 83 83 ARG H H 1 8.0382 0.0063 . 1 . . . . 76 ARG HN . 26623 1 313 . 1 1 83 83 ARG C C 13 176.1284 0.26 . 1 . . . . 76 ARG C . 26623 1 314 . 1 1 83 83 ARG CA C 13 56.0355 0.26 . 1 . . . . 76 ARG CA . 26623 1 315 . 1 1 83 83 ARG CB C 13 31.0655 0.26 . 1 . . . . 76 ARG CB . 26623 1 316 . 1 1 83 83 ARG N N 15 123.4651 0.18 . 1 . . . . 76 ARG N . 26623 1 317 . 1 1 84 84 GLY H H 1 7.7317 0.0063 . 1 . . . . 77 GLY HN . 26623 1 318 . 1 1 84 84 GLY C C 13 173.2796 0.26 . 1 . . . . 77 GLY C . 26623 1 319 . 1 1 84 84 GLY CA C 13 45.4963 0.26 . 1 . . . . 77 GLY CA . 26623 1 320 . 1 1 84 84 GLY N N 15 109.7102 0.18 . 1 . . . . 77 GLY N . 26623 1 321 . 1 1 85 85 THR H H 1 7.5122 0.0063 . 1 . . . . 78 THR HN . 26623 1 322 . 1 1 85 85 THR CA C 13 63.1670 0.26 . 1 . . . . 78 THR CA . 26623 1 323 . 1 1 85 85 THR CB C 13 70.8662 0.26 . 1 . . . . 78 THR CB . 26623 1 324 . 1 1 85 85 THR N N 15 118.5224 0.18 . 1 . . . . 78 THR N . 26623 1 stop_ save_