data_26624 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26624 _Entry.Title ; integrin beta1 transmembrane and cytoplasmic domain ; _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.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 ; backbone chemical shift assignment of integrin beta1 transmembrane and cytoplasmic domain ; 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 . . . . 26624 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Vanderbilt Univeristy Medical Center' . 26624 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26624 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 26624 '15N chemical shifts' 68 26624 '1H chemical shifts' 68 26624 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 . 26624 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26623 'integrin beta1 TM/CT' 26624 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26624 _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. . . . 26624 1 2 Sijo Mathew S. . . . 26624 1 3 Jiang Chen J. . . . 26624 1 4 Arina Hadziselimovic A. . . . 26624 1 5 Riya Palamuttam R. . . . 26624 1 6 Billy Hudson B. G. . . 26624 1 7 Reinhard Fassler R. . . . 26624 1 8 Ambra Pozzi A. . . . 26624 1 9 Charles Sanders C. R. . . 26624 1 10 Roy Zent R. . . . 26624 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26624 _Assembly.ID 1 _Assembly.Name 'integrin beta1 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 10103.8 _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 beta1 TM/CT' 1 $integrin_beta1_C723S_TM-CT A . no native no no . . . 26624 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_integrin_beta1_C723S_TM-CT _Entity.Sf_category entity _Entity.Sf_framecode integrin_beta1_C723S_TM-CT _Entity.Entry_ID 26624 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name integrin_beta1_C723S_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 ; MGHHHHHHGMENPESPTGPD IIPIVAGVVAGIVLIGLALL LIWKLLMIIHDRREFAKFEK EKMNAKWDTGENPIYKSAVT TVVNPKYEGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-10 represent a non-native affinity tag This is the membrane and cytoplasmic domain of integrin beta1 ; _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 90 _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 . _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 -9 MET . 26624 1 2 -8 GLY . 26624 1 3 -7 HIS . 26624 1 4 -6 HIS . 26624 1 5 -5 HIS . 26624 1 6 -4 HIS . 26624 1 7 -3 HIS . 26624 1 8 -2 HIS . 26624 1 9 -1 GLY . 26624 1 10 0 MET . 26624 1 11 1 GLU . 26624 1 12 2 ASN . 26624 1 13 3 PRO . 26624 1 14 4 GLU . 26624 1 15 5 SER . 26624 1 16 6 PRO . 26624 1 17 7 THR . 26624 1 18 8 GLY . 26624 1 19 9 PRO . 26624 1 20 10 ASP . 26624 1 21 11 ILE . 26624 1 22 12 ILE . 26624 1 23 13 PRO . 26624 1 24 14 ILE . 26624 1 25 15 VAL . 26624 1 26 16 ALA . 26624 1 27 17 GLY . 26624 1 28 18 VAL . 26624 1 29 19 VAL . 26624 1 30 20 ALA . 26624 1 31 21 GLY . 26624 1 32 22 ILE . 26624 1 33 23 VAL . 26624 1 34 24 LEU . 26624 1 35 25 ILE . 26624 1 36 26 GLY . 26624 1 37 27 LEU . 26624 1 38 28 ALA . 26624 1 39 29 LEU . 26624 1 40 30 LEU . 26624 1 41 31 LEU . 26624 1 42 32 ILE . 26624 1 43 33 TRP . 26624 1 44 34 LYS . 26624 1 45 35 LEU . 26624 1 46 36 LEU . 26624 1 47 37 MET . 26624 1 48 38 ILE . 26624 1 49 39 ILE . 26624 1 50 40 HIS . 26624 1 51 41 ASP . 26624 1 52 42 ARG . 26624 1 53 43 ARG . 26624 1 54 44 GLU . 26624 1 55 45 PHE . 26624 1 56 46 ALA . 26624 1 57 47 LYS . 26624 1 58 48 PHE . 26624 1 59 49 GLU . 26624 1 60 50 LYS . 26624 1 61 51 GLU . 26624 1 62 52 LYS . 26624 1 63 53 MET . 26624 1 64 54 ASN . 26624 1 65 55 ALA . 26624 1 66 56 LYS . 26624 1 67 57 TRP . 26624 1 68 58 ASP . 26624 1 69 59 THR . 26624 1 70 60 GLY . 26624 1 71 61 GLU . 26624 1 72 62 ASN . 26624 1 73 63 PRO . 26624 1 74 64 ILE . 26624 1 75 65 TYR . 26624 1 76 66 LYS . 26624 1 77 67 SER . 26624 1 78 68 ALA . 26624 1 79 69 VAL . 26624 1 80 70 THR . 26624 1 81 71 THR . 26624 1 82 72 VAL . 26624 1 83 73 VAL . 26624 1 84 74 ASN . 26624 1 85 75 PRO . 26624 1 86 76 LYS . 26624 1 87 77 TYR . 26624 1 88 78 GLU . 26624 1 89 79 GLY . 26624 1 90 80 LYS . 26624 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 . MET 1 1 26624 1 . GLY 2 2 26624 1 . HIS 3 3 26624 1 . HIS 4 4 26624 1 . HIS 5 5 26624 1 . HIS 6 6 26624 1 . HIS 7 7 26624 1 . HIS 8 8 26624 1 . GLY 9 9 26624 1 . MET 10 10 26624 1 . GLU 11 11 26624 1 . ASN 12 12 26624 1 . PRO 13 13 26624 1 . GLU 14 14 26624 1 . SER 15 15 26624 1 . PRO 16 16 26624 1 . THR 17 17 26624 1 . GLY 18 18 26624 1 . PRO 19 19 26624 1 . ASP 20 20 26624 1 . ILE 21 21 26624 1 . ILE 22 22 26624 1 . PRO 23 23 26624 1 . ILE 24 24 26624 1 . VAL 25 25 26624 1 . ALA 26 26 26624 1 . GLY 27 27 26624 1 . VAL 28 28 26624 1 . VAL 29 29 26624 1 . ALA 30 30 26624 1 . GLY 31 31 26624 1 . ILE 32 32 26624 1 . VAL 33 33 26624 1 . LEU 34 34 26624 1 . ILE 35 35 26624 1 . GLY 36 36 26624 1 . LEU 37 37 26624 1 . ALA 38 38 26624 1 . LEU 39 39 26624 1 . LEU 40 40 26624 1 . LEU 41 41 26624 1 . ILE 42 42 26624 1 . TRP 43 43 26624 1 . LYS 44 44 26624 1 . LEU 45 45 26624 1 . LEU 46 46 26624 1 . MET 47 47 26624 1 . ILE 48 48 26624 1 . ILE 49 49 26624 1 . HIS 50 50 26624 1 . ASP 51 51 26624 1 . ARG 52 52 26624 1 . ARG 53 53 26624 1 . GLU 54 54 26624 1 . PHE 55 55 26624 1 . ALA 56 56 26624 1 . LYS 57 57 26624 1 . PHE 58 58 26624 1 . GLU 59 59 26624 1 . LYS 60 60 26624 1 . GLU 61 61 26624 1 . LYS 62 62 26624 1 . MET 63 63 26624 1 . ASN 64 64 26624 1 . ALA 65 65 26624 1 . LYS 66 66 26624 1 . TRP 67 67 26624 1 . ASP 68 68 26624 1 . THR 69 69 26624 1 . GLY 70 70 26624 1 . GLU 71 71 26624 1 . ASN 72 72 26624 1 . PRO 73 73 26624 1 . ILE 74 74 26624 1 . TYR 75 75 26624 1 . LYS 76 76 26624 1 . SER 77 77 26624 1 . ALA 78 78 26624 1 . VAL 79 79 26624 1 . THR 80 80 26624 1 . THR 81 81 26624 1 . VAL 82 82 26624 1 . VAL 83 83 26624 1 . ASN 84 84 26624 1 . PRO 85 85 26624 1 . LYS 86 86 26624 1 . TYR 87 87 26624 1 . GLU 88 88 26624 1 . GLY 89 89 26624 1 . LYS 90 90 26624 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 26624 _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_beta1_C723S_TM-CT . 562 organism . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . 26624 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 26624 _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_beta1_C723S_TM-CT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet16b . . . 26624 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26624 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 beta1 TM/CT' '[U-100% 13C; U-100% 15N]' . . 1 $integrin_beta1_C723S_TM-CT . . 0.5 . . mM . . . . 26624 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26624 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26624 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 26624 _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' 250 . mM 26624 1 pH 6.5 . pH 26624 1 pressure 1 . atm 26624 1 temperature 318 . K 26624 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26624 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26624 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26624 1 'data analysis' 26624 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 26624 _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 26624 _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 . . . 26624 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 26624 _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 . . . . . . . . . . . . . . . . 26624 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26624 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26624 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26624 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26624 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26624 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 26624 _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 . . . . . 26624 1 H 1 water protons . . . . ppm 4.582 internal direct 1 . . . . . 26624 1 N 15 water protons . . . . ppm 4.582 internal indirect 0.10134 . . . . . 26624 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 26624 _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 1 '2D 1H-15N HSQC' . . . 26624 1 2 '3D HNCO' . . . 26624 1 3 '3D HNCA' . . . 26624 1 4 '3D HNCACB' . . . 26624 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.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 13 13 PRO C C 13 176.8649 0.26 . 1 . . . . . 3 PRO C . 26624 1 2 . 1 1 13 13 PRO CA C 13 63.1266 0.26 . 1 . . . . . 3 PRO CA . 26624 1 3 . 1 1 13 13 PRO CB C 13 31.3647 0.26 . 1 . . . . . 3 PRO CB . 26624 1 4 . 1 1 14 14 GLU H H 1 8.2307 0.0063 . 1 . . . . . 4 GLU HN . 26624 1 5 . 1 1 14 14 GLU C C 13 176.3308 0.26 . 1 . . . . . 4 GLU C . 26624 1 6 . 1 1 14 14 GLU CA C 13 56.0782 0.26 . 1 . . . . . 4 GLU CA . 26624 1 7 . 1 1 14 14 GLU CB C 13 29.5624 0.26 . 1 . . . . . 4 GLU CB . 26624 1 8 . 1 1 14 14 GLU N N 15 120.2962 0.18 . 1 . . . . . 4 GLU N . 26624 1 9 . 1 1 15 15 SER H H 1 8.0640 0.0063 . 1 . . . . . 5 SER HN . 26624 1 10 . 1 1 15 15 SER CA C 13 56.0310 0.26 . 1 . . . . . 5 SER CA . 26624 1 11 . 1 1 15 15 SER CB C 13 63.4561 0.26 . 1 . . . . . 5 SER CB . 26624 1 12 . 1 1 15 15 SER N N 15 117.7132 0.18 . 1 . . . . . 5 SER N . 26624 1 13 . 1 1 16 16 PRO C C 13 176.9615 0.26 . 1 . . . . . 6 PRO C . 26624 1 14 . 1 1 16 16 PRO CA C 13 63.0285 0.26 . 1 . . . . . 6 PRO CA . 26624 1 15 . 1 1 16 16 PRO CB C 13 31.4583 0.26 . 1 . . . . . 6 PRO CB . 26624 1 16 . 1 1 17 17 THR H H 1 8.1409 0.0063 . 1 . . . . . 7 THR HN . 26624 1 17 . 1 1 17 17 THR C C 13 174.8690 0.26 . 1 . . . . . 7 THR C . 26624 1 18 . 1 1 17 17 THR CA C 13 61.3675 0.26 . 1 . . . . . 7 THR CA . 26624 1 19 . 1 1 17 17 THR CB C 13 69.7022 0.26 . 1 . . . . . 7 THR CB . 26624 1 20 . 1 1 17 17 THR N N 15 113.5838 0.18 . 1 . . . . . 7 THR N . 26624 1 21 . 1 1 18 18 GLY H H 1 8.1875 0.0063 . 1 . . . . . 8 GLY HN . 26624 1 22 . 1 1 18 18 GLY C C 13 173.9202 0.26 . 1 . . . . . 8 GLY C . 26624 1 23 . 1 1 18 18 GLY CA C 13 44.7584 0.26 . 1 . . . . . 8 GLY CA . 26624 1 24 . 1 1 18 18 GLY N N 15 110.7531 0.18 . 1 . . . . . 8 GLY N . 26624 1 25 . 1 1 19 19 PRO CA C 13 63.1079 0.26 . 1 . . . . . 9 PRO CA . 26624 1 26 . 1 1 19 19 PRO CB C 13 31.3088 0.26 . 1 . . . . . 9 PRO CB . 26624 1 27 . 1 1 20 20 ASP H H 1 8.2568 0.0063 . 1 . . . . . 10 ASP HN . 26624 1 28 . 1 1 20 20 ASP CA C 13 54.3534 0.26 . 1 . . . . . 10 ASP CA . 26624 1 29 . 1 1 20 20 ASP CB C 13 40.5456 0.26 . 1 . . . . . 10 ASP CB . 26624 1 30 . 1 1 20 20 ASP N N 15 120.0375 0.18 . 1 . . . . . 10 ASP N . 26624 1 31 . 1 1 21 21 ILE H H 1 8.1389 0.0063 . 1 . . . . . 11 ILE HN . 26624 1 32 . 1 1 21 21 ILE N N 15 120.0800 0.18 . 1 . . . . . 11 ILE N . 26624 1 33 . 1 1 22 22 ILE H H 1 8.1816 0.0063 . 1 . . . . . 12 ILE HN . 26624 1 34 . 1 1 22 22 ILE N N 15 119.8451 0.18 . 1 . . . . . 12 ILE N . 26624 1 35 . 1 1 24 24 ILE H H 1 8.3081 0.0063 . 1 . . . . . 14 ILE HN . 26624 1 36 . 1 1 24 24 ILE C C 13 177.5302 0.26 . 1 . . . . . 14 ILE C . 26624 1 37 . 1 1 24 24 ILE CA C 13 64.1118 0.26 . 1 . . . . . 14 ILE CA . 26624 1 38 . 1 1 24 24 ILE N N 15 118.8800 0.18 . 1 . . . . . 14 ILE N . 26624 1 39 . 1 1 25 25 VAL H H 1 8.1047 0.0063 . 1 . . . . . 15 VAL HN . 26624 1 40 . 1 1 25 25 VAL C C 13 177.5110 0.26 . 1 . . . . . 15 VAL C . 26624 1 41 . 1 1 25 25 VAL CA C 13 66.5829 0.26 . 1 . . . . . 15 VAL CA . 26624 1 42 . 1 1 25 25 VAL CB C 13 30.5425 0.26 . 1 . . . . . 15 VAL CB . 26624 1 43 . 1 1 25 25 VAL N N 15 119.2440 0.18 . 1 . . . . . 15 VAL N . 26624 1 44 . 1 1 26 26 ALA H H 1 8.6821 0.0063 . 1 . . . . . 16 ALA HN . 26624 1 45 . 1 1 26 26 ALA C C 13 178.9213 0.26 . 1 . . . . . 16 ALA C . 26624 1 46 . 1 1 26 26 ALA CA C 13 55.1303 0.26 . 1 . . . . . 16 ALA CA . 26624 1 47 . 1 1 26 26 ALA N N 15 120.2871 0.18 . 1 . . . . . 16 ALA N . 26624 1 48 . 1 1 27 27 GLY H H 1 8.1522 0.0063 . 1 . . . . . 17 GLY HN . 26624 1 49 . 1 1 27 27 GLY C C 13 173.8000 0.26 . 1 . . . . . 17 GLY C . 26624 1 50 . 1 1 27 27 GLY CA C 13 47.1289 0.26 . 1 . . . . . 17 GLY CA . 26624 1 51 . 1 1 27 27 GLY N N 15 104.4127 0.18 . 1 . . . . . 17 GLY N . 26624 1 52 . 1 1 28 28 VAL H H 1 8.2887 0.0063 . 1 . . . . . 18 VAL HN . 26624 1 53 . 1 1 28 28 VAL C C 13 177.6116 0.26 . 1 . . . . . 18 VAL C . 26624 1 54 . 1 1 28 28 VAL CA C 13 65.1347 0.26 . 1 . . . . . 18 VAL CA . 26624 1 55 . 1 1 28 28 VAL CB C 13 36.6613 0.26 . 1 . . . . . 18 VAL CB . 26624 1 56 . 1 1 28 28 VAL N N 15 121.1096 0.18 . 1 . . . . . 18 VAL N . 26624 1 57 . 1 1 29 29 VAL H H 1 8.3324 0.0063 . 1 . . . . . 19 VAL HN . 26624 1 58 . 1 1 29 29 VAL CA C 13 66.9374 0.26 . 1 . . . . . 19 VAL CA . 26624 1 59 . 1 1 29 29 VAL CB C 13 30.3786 0.26 . 1 . . . . . 19 VAL CB . 26624 1 60 . 1 1 29 29 VAL N N 15 118.5438 0.18 . 1 . . . . . 19 VAL N . 26624 1 61 . 1 1 30 30 ALA H H 1 8.4728 0.0063 . 1 . . . . . 20 ALA HN . 26624 1 62 . 1 1 30 30 ALA C C 13 179.0288 0.26 . 1 . . . . . 20 ALA C . 26624 1 63 . 1 1 30 30 ALA CA C 13 55.1260 0.26 . 1 . . . . . 20 ALA CA . 26624 1 64 . 1 1 30 30 ALA CB C 13 17.2889 0.26 . 1 . . . . . 20 ALA CB . 26624 1 65 . 1 1 30 30 ALA N N 15 120.1118 0.18 . 1 . . . . . 20 ALA N . 26624 1 66 . 1 1 31 31 GLY H H 1 8.3955 0.0063 . 1 . . . . . 21 GLY HN . 26624 1 67 . 1 1 31 31 GLY C C 13 173.4813 0.26 . 1 . . . . . 21 GLY C . 26624 1 68 . 1 1 31 31 GLY CA C 13 46.1025 0.26 . 1 . . . . . 21 GLY CA . 26624 1 69 . 1 1 31 31 GLY N N 15 104.1441 0.18 . 1 . . . . . 21 GLY N . 26624 1 70 . 1 1 32 32 ILE H H 1 8.1430 0.0063 . 1 . . . . . 22 ILE HN . 26624 1 71 . 1 1 32 32 ILE CA C 13 55.2174 0.26 . 1 . . . . . 22 ILE CA . 26624 1 72 . 1 1 32 32 ILE CB C 13 32.4373 0.26 . 1 . . . . . 22 ILE CB . 26624 1 73 . 1 1 32 32 ILE N N 15 120.0756 0.18 . 1 . . . . . 22 ILE N . 26624 1 74 . 1 1 33 33 VAL H H 1 8.1482 0.0063 . 1 . . . . . 23 VAL HN . 26624 1 75 . 1 1 33 33 VAL C C 13 177.2715 0.26 . 1 . . . . . 23 VAL C . 26624 1 76 . 1 1 33 33 VAL CA C 13 66.8234 0.26 . 1 . . . . . 23 VAL CA . 26624 1 77 . 1 1 33 33 VAL CB C 13 30.3438 0.26 . 1 . . . . . 23 VAL CB . 26624 1 78 . 1 1 33 33 VAL N N 15 119.3236 0.18 . 1 . . . . . 23 VAL N . 26624 1 79 . 1 1 34 34 LEU H H 1 8.3193 0.0063 . 1 . . . . . 24 LEU HN . 26624 1 80 . 1 1 34 34 LEU CA C 13 56.1250 0.26 . 1 . . . . . 24 LEU CA . 26624 1 81 . 1 1 34 34 LEU CB C 13 40.7046 0.26 . 1 . . . . . 24 LEU CB . 26624 1 82 . 1 1 34 34 LEU N N 15 119.0015 0.18 . 1 . . . . . 24 LEU N . 26624 1 83 . 1 1 35 35 ILE H H 1 7.9957 0.0063 . 1 . . . . . 25 ILE HN . 26624 1 84 . 1 1 35 35 ILE C C 13 177.7790 0.26 . 1 . . . . . 25 ILE C . 26624 1 85 . 1 1 35 35 ILE CB C 13 38.3678 0.26 . 1 . . . . . 25 ILE CB . 26624 1 86 . 1 1 35 35 ILE N N 15 118.5889 0.18 . 1 . . . . . 25 ILE N . 26624 1 87 . 1 1 36 36 GLY H H 1 8.5489 0.0063 . 1 . . . . . 26 GLY HN . 26624 1 88 . 1 1 36 36 GLY C C 13 174.6232 0.26 . 1 . . . . . 26 GLY C . 26624 1 89 . 1 1 36 36 GLY CA C 13 47.4147 0.26 . 1 . . . . . 26 GLY CA . 26624 1 90 . 1 1 36 36 GLY N N 15 107.3489 0.18 . 1 . . . . . 26 GLY N . 26624 1 91 . 1 1 37 37 LEU H H 1 8.5836 0.0063 . 1 . . . . . 27 LEU HN . 26624 1 92 . 1 1 37 37 LEU CA C 13 57.6826 0.26 . 1 . . . . . 27 LEU CA . 26624 1 93 . 1 1 37 37 LEU CB C 13 41.1738 0.26 . 1 . . . . . 27 LEU CB . 26624 1 94 . 1 1 37 37 LEU N N 15 120.4137 0.18 . 1 . . . . . 27 LEU N . 26624 1 95 . 1 1 38 38 ALA C C 13 178.8149 0.26 . 1 . . . . . 28 ALA C . 26624 1 96 . 1 1 39 39 LEU H H 1 8.3260 0.0063 . 1 . . . . . 29 LEU HN . 26624 1 97 . 1 1 39 39 LEU N N 15 119.1300 0.18 . 1 . . . . . 29 LEU N . 26624 1 98 . 1 1 40 40 LEU H H 1 8.2297 0.0063 . 1 . . . . . 30 LEU HN . 26624 1 99 . 1 1 40 40 LEU C C 13 179.1888 0.26 . 1 . . . . . 30 LEU C . 26624 1 100 . 1 1 40 40 LEU N N 15 118.8393 0.18 . 1 . . . . . 30 LEU N . 26624 1 101 . 1 1 41 41 LEU H H 1 8.3595 0.0063 . 1 . . . . . 31 LEU HN . 26624 1 102 . 1 1 41 41 LEU C C 13 176.9940 0.26 . 1 . . . . . 31 LEU C . 26624 1 103 . 1 1 41 41 LEU CA C 13 55.3956 0.26 . 1 . . . . . 31 LEU CA . 26624 1 104 . 1 1 41 41 LEU N N 15 116.5963 0.18 . 1 . . . . . 31 LEU N . 26624 1 105 . 1 1 42 42 ILE H H 1 8.2744 0.0063 . 1 . . . . . 32 ILE HN . 26624 1 106 . 1 1 42 42 ILE C C 13 177.0303 0.26 . 1 . . . . . 32 ILE C . 26624 1 107 . 1 1 42 42 ILE CA C 13 65.8453 0.26 . 1 . . . . . 32 ILE CA . 26624 1 108 . 1 1 42 42 ILE CB C 13 33.6780 0.26 . 1 . . . . . 32 ILE CB . 26624 1 109 . 1 1 42 42 ILE N N 15 122.6023 0.18 . 1 . . . . . 32 ILE N . 26624 1 110 . 1 1 43 43 TRP H H 1 8.6269 0.0063 . 1 . . . . . 33 TRP HN . 26624 1 111 . 1 1 43 43 TRP C C 13 177.3836 0.26 . 1 . . . . . 33 TRP C . 26624 1 112 . 1 1 43 43 TRP CA C 13 60.6750 0.26 . 1 . . . . . 33 TRP CA . 26624 1 113 . 1 1 43 43 TRP CB C 13 28.5788 0.26 . 1 . . . . . 33 TRP CB . 26624 1 114 . 1 1 43 43 TRP N N 15 120.8687 0.18 . 1 . . . . . 33 TRP N . 26624 1 115 . 1 1 44 44 LYS H H 1 8.3065 0.0063 . 1 . . . . . 34 LYS HN . 26624 1 116 . 1 1 44 44 LYS CA C 13 57.8906 0.26 . 1 . . . . . 34 LYS CA . 26624 1 117 . 1 1 44 44 LYS CB C 13 30.6915 0.26 . 1 . . . . . 34 LYS CB . 26624 1 118 . 1 1 44 44 LYS N N 15 116.8989 0.18 . 1 . . . . . 34 LYS N . 26624 1 119 . 1 1 45 45 LEU H H 1 8.4144 0.0063 . 1 . . . . . 35 LEU HN . 26624 1 120 . 1 1 45 45 LEU C C 13 176.1400 0.26 . 1 . . . . . 35 LEU C . 26624 1 121 . 1 1 45 45 LEU CA C 13 57.7728 0.26 . 1 . . . . . 35 LEU CA . 26624 1 122 . 1 1 45 45 LEU CB C 13 40.2254 0.26 . 1 . . . . . 35 LEU CB . 26624 1 123 . 1 1 45 45 LEU N N 15 118.4244 0.18 . 1 . . . . . 35 LEU N . 26624 1 124 . 1 1 46 46 LEU H H 1 8.0941 0.0063 . 1 . . . . . 36 LEU HN . 26624 1 125 . 1 1 46 46 LEU CB C 13 40.9825 0.26 . 1 . . . . . 36 LEU CB . 26624 1 126 . 1 1 46 46 LEU N N 15 119.1998 0.18 . 1 . . . . . 36 LEU N . 26624 1 127 . 1 1 47 47 MET H H 1 7.9820 0.0063 . 1 . . . . . 37 MET HN . 26624 1 128 . 1 1 47 47 MET CA C 13 59.3826 0.26 . 1 . . . . . 37 MET CA . 26624 1 129 . 1 1 47 47 MET CB C 13 31.8061 0.26 . 1 . . . . . 37 MET CB . 26624 1 130 . 1 1 47 47 MET N N 15 118.2568 0.18 . 1 . . . . . 37 MET N . 26624 1 131 . 1 1 48 48 ILE H H 1 8.1807 0.0063 . 1 . . . . . 38 ILE HN . 26624 1 132 . 1 1 48 48 ILE C C 13 176.4112 0.26 . 1 . . . . . 38 ILE C . 26624 1 133 . 1 1 48 48 ILE N N 15 119.7566 0.18 . 1 . . . . . 38 ILE N . 26624 1 134 . 1 1 49 49 ILE C C 13 177.6074 0.26 . 1 . . . . . 39 ILE C . 26624 1 135 . 1 1 49 49 ILE CA C 13 64.2636 0.26 . 1 . . . . . 39 ILE CA . 26624 1 136 . 1 1 49 49 ILE CB C 13 37.1117 0.26 . 1 . . . . . 39 ILE CB . 26624 1 137 . 1 1 50 50 HIS H H 1 8.1972 0.0063 . 1 . . . . . 40 HIS HN . 26624 1 138 . 1 1 50 50 HIS C C 13 175.3907 0.26 . 1 . . . . . 40 HIS C . 26624 1 139 . 1 1 50 50 HIS CA C 13 58.8263 0.26 . 1 . . . . . 40 HIS CA . 26624 1 140 . 1 1 50 50 HIS CB C 13 29.1587 0.26 . 1 . . . . . 40 HIS CB . 26624 1 141 . 1 1 50 50 HIS N N 15 118.8770 0.18 . 1 . . . . . 40 HIS N . 26624 1 142 . 1 1 52 52 ARG H H 1 8.0295 0.0063 . 1 . . . . . 42 ARG HN . 26624 1 143 . 1 1 52 52 ARG C C 13 177.8566 0.26 . 1 . . . . . 42 ARG C . 26624 1 144 . 1 1 52 52 ARG N N 15 120.3018 0.18 . 1 . . . . . 42 ARG N . 26624 1 145 . 1 1 53 53 ARG H H 1 8.0602 0.0063 . 1 . . . . . 43 ARG HN . 26624 1 146 . 1 1 53 53 ARG C C 13 177.3873 0.26 . 1 . . . . . 43 ARG C . 26624 1 147 . 1 1 53 53 ARG CA C 13 57.6243 0.26 . 1 . . . . . 43 ARG CA . 26624 1 148 . 1 1 53 53 ARG CB C 13 30.6376 0.26 . 1 . . . . . 43 ARG CB . 26624 1 149 . 1 1 53 53 ARG N N 15 120.5898 0.18 . 1 . . . . . 43 ARG N . 26624 1 150 . 1 1 54 54 GLU H H 1 8.1889 0.0063 . 1 . . . . . 44 GLU HN . 26624 1 151 . 1 1 54 54 GLU C C 13 177.4570 0.26 . 1 . . . . . 44 GLU C . 26624 1 152 . 1 1 54 54 GLU CA C 13 57.1820 0.26 . 1 . . . . . 44 GLU CA . 26624 1 153 . 1 1 54 54 GLU CB C 13 29.1213 0.26 . 1 . . . . . 44 GLU CB . 26624 1 154 . 1 1 54 54 GLU N N 15 120.1040 0.18 . 1 . . . . . 44 GLU N . 26624 1 155 . 1 1 55 55 PHE H H 1 7.9951 0.0063 . 1 . . . . . 45 PHE HN . 26624 1 156 . 1 1 55 55 PHE C C 13 176.3552 0.26 . 1 . . . . . 45 PHE C . 26624 1 157 . 1 1 55 55 PHE CA C 13 58.7414 0.26 . 1 . . . . . 45 PHE CA . 26624 1 158 . 1 1 55 55 PHE CB C 13 38.5515 0.26 . 1 . . . . . 45 PHE CB . 26624 1 159 . 1 1 55 55 PHE N N 15 119.7201 0.18 . 1 . . . . . 45 PHE N . 26624 1 160 . 1 1 56 56 ALA H H 1 7.8665 0.0063 . 1 . . . . . 46 ALA HN . 26624 1 161 . 1 1 56 56 ALA C C 13 178.3115 0.26 . 1 . . . . . 46 ALA C . 26624 1 162 . 1 1 56 56 ALA CA C 13 53.0575 0.26 . 1 . . . . . 46 ALA CA . 26624 1 163 . 1 1 56 56 ALA CB C 13 18.1832 0.26 . 1 . . . . . 46 ALA CB . 26624 1 164 . 1 1 56 56 ALA N N 15 122.7332 0.18 . 1 . . . . . 46 ALA N . 26624 1 165 . 1 1 57 57 LYS H H 1 7.7080 0.0063 . 1 . . . . . 47 LYS HN . 26624 1 166 . 1 1 57 57 LYS C C 13 177.0180 0.26 . 1 . . . . . 47 LYS C . 26624 1 167 . 1 1 57 57 LYS CA C 13 57.1446 0.26 . 1 . . . . . 47 LYS CA . 26624 1 168 . 1 1 57 57 LYS CB C 13 31.8663 0.26 . 1 . . . . . 47 LYS CB . 26624 1 169 . 1 1 57 57 LYS N N 15 118.8688 0.18 . 1 . . . . . 47 LYS N . 26624 1 170 . 1 1 58 58 PHE H H 1 7.8632 0.0063 . 1 . . . . . 48 PHE HN . 26624 1 171 . 1 1 58 58 PHE C C 13 176.3133 0.26 . 1 . . . . . 48 PHE C . 26624 1 172 . 1 1 58 58 PHE CA C 13 58.1329 0.26 . 1 . . . . . 48 PHE CA . 26624 1 173 . 1 1 58 58 PHE CB C 13 38.6545 0.26 . 1 . . . . . 48 PHE CB . 26624 1 174 . 1 1 58 58 PHE N N 15 120.0656 0.18 . 1 . . . . . 48 PHE N . 26624 1 175 . 1 1 59 59 GLU H H 1 8.0582 0.0063 . 1 . . . . . 49 GLU HN . 26624 1 176 . 1 1 59 59 GLU C C 13 177.1811 0.26 . 1 . . . . . 49 GLU C . 26624 1 177 . 1 1 59 59 GLU CA C 13 56.9579 0.26 . 1 . . . . . 49 GLU CA . 26624 1 178 . 1 1 59 59 GLU CB C 13 29.4627 0.26 . 1 . . . . . 49 GLU CB . 26624 1 179 . 1 1 59 59 GLU N N 15 121.3699 0.18 . 1 . . . . . 49 GLU N . 26624 1 180 . 1 1 60 60 LYS H H 1 7.9307 0.0063 . 1 . . . . . 50 LYS HN . 26624 1 181 . 1 1 60 60 LYS C C 13 176.0597 0.26 . 1 . . . . . 50 LYS C . 26624 1 182 . 1 1 60 60 LYS CA C 13 55.9575 0.26 . 1 . . . . . 50 LYS CA . 26624 1 183 . 1 1 60 60 LYS CB C 13 32.1556 0.26 . 1 . . . . . 50 LYS CB . 26624 1 184 . 1 1 60 60 LYS N N 15 120.5851 0.18 . 1 . . . . . 50 LYS N . 26624 1 185 . 1 1 61 61 GLU H H 1 8.3493 0.0063 . 1 . . . . . 51 GLU HN . 26624 1 186 . 1 1 61 61 GLU C C 13 177.0611 0.26 . 1 . . . . . 51 GLU C . 26624 1 187 . 1 1 61 61 GLU CA C 13 56.3204 0.26 . 1 . . . . . 51 GLU CA . 26624 1 188 . 1 1 61 61 GLU CB C 13 29.5269 0.26 . 1 . . . . . 51 GLU CB . 26624 1 189 . 1 1 61 61 GLU N N 15 121.7473 0.18 . 1 . . . . . 51 GLU N . 26624 1 190 . 1 1 62 62 LYS H H 1 7.9753 0.0063 . 1 . . . . . 52 LYS HN . 26624 1 191 . 1 1 62 62 LYS C C 13 177.0425 0.26 . 1 . . . . . 52 LYS C . 26624 1 192 . 1 1 62 62 LYS CA C 13 57.1573 0.26 . 1 . . . . . 52 LYS CA . 26624 1 193 . 1 1 62 62 LYS CB C 13 31.9816 0.26 . 1 . . . . . 52 LYS CB . 26624 1 194 . 1 1 62 62 LYS N N 15 121.1378 0.18 . 1 . . . . . 52 LYS N . 26624 1 195 . 1 1 63 63 MET H H 1 7.9830 0.0063 . 1 . . . . . 53 MET HN . 26624 1 196 . 1 1 63 63 MET C C 13 175.8340 0.26 . 1 . . . . . 53 MET C . 26624 1 197 . 1 1 63 63 MET CA C 13 56.0549 0.26 . 1 . . . . . 53 MET CA . 26624 1 198 . 1 1 63 63 MET CB C 13 30.7988 0.26 . 1 . . . . . 53 MET CB . 26624 1 199 . 1 1 63 63 MET N N 15 119.8416 0.18 . 1 . . . . . 53 MET N . 26624 1 200 . 1 1 64 64 ASN H H 1 8.2997 0.0063 . 1 . . . . . 54 ASN HN . 26624 1 201 . 1 1 64 64 ASN C C 13 174.8722 0.26 . 1 . . . . . 54 ASN C . 26624 1 202 . 1 1 64 64 ASN CA C 13 51.0211 0.26 . 1 . . . . . 54 ASN CA . 26624 1 203 . 1 1 64 64 ASN CB C 13 38.5224 0.26 . 1 . . . . . 54 ASN CB . 26624 1 204 . 1 1 64 64 ASN N N 15 120.3405 0.18 . 1 . . . . . 54 ASN N . 26624 1 205 . 1 1 65 65 ALA H H 1 7.9257 0.0063 . 1 . . . . . 55 ALA HN . 26624 1 206 . 1 1 65 65 ALA C C 13 177.3358 0.26 . 1 . . . . . 55 ALA C . 26624 1 207 . 1 1 65 65 ALA CA C 13 52.3195 0.26 . 1 . . . . . 55 ALA CA . 26624 1 208 . 1 1 65 65 ALA CB C 13 18.5984 0.26 . 1 . . . . . 55 ALA CB . 26624 1 209 . 1 1 65 65 ALA N N 15 123.9550 0.18 . 1 . . . . . 55 ALA N . 26624 1 210 . 1 1 66 66 LYS H H 1 7.9143 0.0063 . 1 . . . . . 56 LYS HN . 26624 1 211 . 1 1 66 66 LYS C C 13 176.2933 0.26 . 1 . . . . . 56 LYS C . 26624 1 212 . 1 1 66 66 LYS CA C 13 56.0347 0.26 . 1 . . . . . 56 LYS CA . 26624 1 213 . 1 1 66 66 LYS CB C 13 32.0801 0.26 . 1 . . . . . 56 LYS CB . 26624 1 214 . 1 1 66 66 LYS N N 15 119.6105 0.18 . 1 . . . . . 56 LYS N . 26624 1 215 . 1 1 67 67 TRP H H 1 7.8769 0.0063 . 1 . . . . . 57 TRP HN . 26624 1 216 . 1 1 67 67 TRP C C 13 175.7490 0.26 . 1 . . . . . 57 TRP C . 26624 1 217 . 1 1 67 67 TRP CA C 13 56.6266 0.26 . 1 . . . . . 57 TRP CA . 26624 1 218 . 1 1 67 67 TRP CB C 13 29.4804 0.26 . 1 . . . . . 57 TRP CB . 26624 1 219 . 1 1 67 67 TRP N N 15 121.1582 0.18 . 1 . . . . . 57 TRP N . 26624 1 220 . 1 1 68 68 ASP H H 1 8.1123 0.0063 . 1 . . . . . 58 ASP HN . 26624 1 221 . 1 1 68 68 ASP C C 13 176.4000 0.26 . 1 . . . . . 58 ASP C . 26624 1 222 . 1 1 68 68 ASP CA C 13 53.9221 0.26 . 1 . . . . . 58 ASP CA . 26624 1 223 . 1 1 68 68 ASP CB C 13 40.9087 0.26 . 1 . . . . . 58 ASP CB . 26624 1 224 . 1 1 68 68 ASP N N 15 121.8764 0.18 . 1 . . . . . 58 ASP N . 26624 1 225 . 1 1 69 69 THR H H 1 7.9576 0.0063 . 1 . . . . . 59 THR HN . 26624 1 226 . 1 1 69 69 THR C C 13 175.4650 0.26 . 1 . . . . . 59 THR C . 26624 1 227 . 1 1 69 69 THR CA C 13 61.7904 0.26 . 1 . . . . . 59 THR CA . 26624 1 228 . 1 1 69 69 THR CB C 13 69.2721 0.26 . 1 . . . . . 59 THR CB . 26624 1 229 . 1 1 69 69 THR N N 15 113.7267 0.18 . 1 . . . . . 59 THR N . 26624 1 230 . 1 1 70 70 GLY H H 1 8.2955 0.0063 . 1 . . . . . 60 GLY HN . 26624 1 231 . 1 1 70 70 GLY C C 13 176.7629 0.26 . 1 . . . . . 60 GLY C . 26624 1 232 . 1 1 70 70 GLY CA C 13 45.1307 0.26 . 1 . . . . . 60 GLY CA . 26624 1 233 . 1 1 70 70 GLY N N 15 110.8044 0.18 . 1 . . . . . 60 GLY N . 26624 1 234 . 1 1 71 71 GLU H H 1 8.0320 0.0063 . 1 . . . . . 61 GLU HN . 26624 1 235 . 1 1 71 71 GLU C C 13 175.8977 0.26 . 1 . . . . . 61 GLU C . 26624 1 236 . 1 1 71 71 GLU CB C 13 29.7361 0.26 . 1 . . . . . 61 GLU CB . 26624 1 237 . 1 1 71 71 GLU N N 15 120.2110 0.18 . 1 . . . . . 61 GLU N . 26624 1 238 . 1 1 72 72 ASN C C 13 174.9122 0.26 . 1 . . . . . 62 ASN C . 26624 1 239 . 1 1 72 72 ASN CA C 13 51.0975 0.26 . 1 . . . . . 62 ASN CA . 26624 1 240 . 1 1 72 72 ASN CB C 13 38.8035 0.26 . 1 . . . . . 62 ASN CB . 26624 1 241 . 1 1 73 73 PRO C C 13 177.2157 0.26 . 1 . . . . . 63 PRO C . 26624 1 242 . 1 1 73 73 PRO CA C 13 63.3088 0.26 . 1 . . . . . 63 PRO CA . 26624 1 243 . 1 1 73 73 PRO CB C 13 31.4438 0.26 . 1 . . . . . 63 PRO CB . 26624 1 244 . 1 1 74 74 ILE H H 1 7.9367 0.0063 . 1 . . . . . 64 ILE HN . 26624 1 245 . 1 1 74 74 ILE C C 13 176.1957 0.26 . 1 . . . . . 64 ILE C . 26624 1 246 . 1 1 74 74 ILE CA C 13 61.7463 0.26 . 1 . . . . . 64 ILE CA . 26624 1 247 . 1 1 74 74 ILE CB C 13 37.5006 0.26 . 1 . . . . . 64 ILE CB . 26624 1 248 . 1 1 74 74 ILE N N 15 119.1391 0.18 . 1 . . . . . 64 ILE N . 26624 1 249 . 1 1 75 75 TYR H H 1 7.6526 0.0063 . 1 . . . . . 65 TYR HN . 26624 1 250 . 1 1 75 75 TYR C C 13 175.7182 0.26 . 1 . . . . . 65 TYR C . 26624 1 251 . 1 1 75 75 TYR CA C 13 57.5242 0.26 . 1 . . . . . 65 TYR CA . 26624 1 252 . 1 1 75 75 TYR CB C 13 37.9754 0.26 . 1 . . . . . 65 TYR CB . 26624 1 253 . 1 1 75 75 TYR N N 15 121.3219 0.18 . 1 . . . . . 65 TYR N . 26624 1 254 . 1 1 76 76 LYS H H 1 7.8431 0.0063 . 1 . . . . . 66 LYS HN . 26624 1 255 . 1 1 76 76 LYS C C 13 176.3800 0.26 . 1 . . . . . 66 LYS C . 26624 1 256 . 1 1 76 76 LYS CA C 13 56.2861 0.26 . 1 . . . . . 66 LYS CA . 26624 1 257 . 1 1 76 76 LYS CB C 13 32.2532 0.26 . 1 . . . . . 66 LYS CB . 26624 1 258 . 1 1 76 76 LYS N N 15 122.0592 0.18 . 1 . . . . . 66 LYS N . 26624 1 259 . 1 1 77 77 SER H H 1 8.0009 0.0063 . 1 . . . . . 67 SER HN . 26624 1 260 . 1 1 77 77 SER C C 13 174.3904 0.26 . 1 . . . . . 67 SER C . 26624 1 261 . 1 1 77 77 SER CA C 13 58.3997 0.26 . 1 . . . . . 67 SER CA . 26624 1 262 . 1 1 77 77 SER CB C 13 63.7527 0.26 . 1 . . . . . 67 SER CB . 26624 1 263 . 1 1 77 77 SER N N 15 116.4007 0.18 . 1 . . . . . 67 SER N . 26624 1 264 . 1 1 78 78 ALA H H 1 8.1528 0.0063 . 1 . . . . . 68 ALA HN . 26624 1 265 . 1 1 78 78 ALA C C 13 177.7064 0.26 . 1 . . . . . 68 ALA C . 26624 1 266 . 1 1 78 78 ALA CA C 13 52.4427 0.26 . 1 . . . . . 68 ALA CA . 26624 1 267 . 1 1 78 78 ALA CB C 13 18.7742 0.26 . 1 . . . . . 68 ALA CB . 26624 1 268 . 1 1 78 78 ALA N N 15 125.6260 0.18 . 1 . . . . . 68 ALA N . 26624 1 269 . 1 1 79 79 VAL H H 1 7.8928 0.0063 . 1 . . . . . 69 VAL HN . 26624 1 270 . 1 1 79 79 VAL C C 13 176.4001 0.26 . 1 . . . . . 69 VAL C . 26624 1 271 . 1 1 79 79 VAL CA C 13 62.2912 0.26 . 1 . . . . . 69 VAL CA . 26624 1 272 . 1 1 79 79 VAL CB C 13 31.8673 0.26 . 1 . . . . . 69 VAL CB . 26624 1 273 . 1 1 79 79 VAL N N 15 117.8786 0.18 . 1 . . . . . 69 VAL N . 26624 1 274 . 1 1 80 80 THR H H 1 7.9807 0.0063 . 1 . . . . . 70 THR HN . 26624 1 275 . 1 1 80 80 THR C C 13 174.5960 0.26 . 1 . . . . . 70 THR C . 26624 1 276 . 1 1 80 80 THR CA C 13 61.9785 0.26 . 1 . . . . . 70 THR CA . 26624 1 277 . 1 1 80 80 THR CB C 13 69.2937 0.26 . 1 . . . . . 70 THR CB . 26624 1 278 . 1 1 80 80 THR N N 15 116.7577 0.18 . 1 . . . . . 70 THR N . 26624 1 279 . 1 1 81 81 THR H H 1 7.9373 0.0063 . 1 . . . . . 71 THR HN . 26624 1 280 . 1 1 81 81 THR C C 13 174.2561 0.26 . 1 . . . . . 71 THR C . 26624 1 281 . 1 1 81 81 THR CA C 13 61.8332 0.26 . 1 . . . . . 71 THR CA . 26624 1 282 . 1 1 81 81 THR CB C 13 69.3728 0.26 . 1 . . . . . 71 THR CB . 26624 1 283 . 1 1 81 81 THR N N 15 116.7781 0.18 . 1 . . . . . 71 THR N . 26624 1 284 . 1 1 82 82 VAL H H 1 7.9240 0.0063 . 1 . . . . . 72 VAL HN . 26624 1 285 . 1 1 82 82 VAL C C 13 175.7235 0.26 . 1 . . . . . 72 VAL C . 26624 1 286 . 1 1 82 82 VAL CA C 13 62.0327 0.26 . 1 . . . . . 72 VAL CA . 26624 1 287 . 1 1 82 82 VAL CB C 13 32.0096 0.26 . 1 . . . . . 72 VAL CB . 26624 1 288 . 1 1 82 82 VAL N N 15 122.3161 0.18 . 1 . . . . . 72 VAL N . 26624 1 289 . 1 1 83 83 VAL H H 1 7.9740 0.0063 . 1 . . . . . 73 VAL HN . 26624 1 290 . 1 1 83 83 VAL C C 13 175.3070 0.26 . 1 . . . . . 73 VAL C . 26624 1 291 . 1 1 83 83 VAL CA C 13 61.8010 0.26 . 1 . . . . . 73 VAL CA . 26624 1 292 . 1 1 83 83 VAL CB C 13 32.0215 0.26 . 1 . . . . . 73 VAL CB . 26624 1 293 . 1 1 83 83 VAL N N 15 122.9644 0.18 . 1 . . . . . 73 VAL N . 26624 1 294 . 1 1 84 84 ASN H H 1 8.2796 0.0063 . 1 . . . . . 74 ASN HN . 26624 1 295 . 1 1 84 84 ASN C C 13 172.3048 0.26 . 1 . . . . . 74 ASN C . 26624 1 296 . 1 1 84 84 ASN CA C 13 50.8794 0.26 . 1 . . . . . 74 ASN CA . 26624 1 297 . 1 1 84 84 ASN CB C 13 38.6614 0.26 . 1 . . . . . 74 ASN CB . 26624 1 298 . 1 1 84 84 ASN N N 15 123.0122 0.18 . 1 . . . . . 74 ASN N . 26624 1 299 . 1 1 85 85 PRO C C 13 175.8977 0.26 . 1 . . . . . 75 PRO C . 26624 1 300 . 1 1 85 85 PRO CA C 13 63.1731 0.26 . 1 . . . . . 75 PRO CA . 26624 1 301 . 1 1 86 86 LYS H H 1 8.0324 0.0063 . 1 . . . . . 76 LYS HN . 26624 1 302 . 1 1 86 86 LYS C C 13 176.3283 0.26 . 1 . . . . . 76 LYS C . 26624 1 303 . 1 1 86 86 LYS CA C 13 55.9923 0.26 . 1 . . . . . 76 LYS CA . 26624 1 304 . 1 1 86 86 LYS CB C 13 31.9022 0.26 . 1 . . . . . 76 LYS CB . 26624 1 305 . 1 1 86 86 LYS N N 15 120.2617 0.18 . 1 . . . . . 76 LYS N . 26624 1 306 . 1 1 87 87 TYR H H 1 7.9353 0.0063 . 1 . . . . . 77 TYR HN . 26624 1 307 . 1 1 87 87 TYR C C 13 175.6878 0.26 . 1 . . . . . 77 TYR C . 26624 1 308 . 1 1 87 87 TYR CA C 13 57.3503 0.26 . 1 . . . . . 77 TYR CA . 26624 1 309 . 1 1 87 87 TYR CB C 13 38.1808 0.26 . 1 . . . . . 77 TYR CB . 26624 1 310 . 1 1 87 87 TYR N N 15 121.0520 0.18 . 1 . . . . . 77 TYR N . 26624 1 311 . 1 1 88 88 GLU H H 1 8.1154 0.0063 . 1 . . . . . 78 GLU HN . 26624 1 312 . 1 1 88 88 GLU C C 13 176.4690 0.26 . 1 . . . . . 78 GLU C . 26624 1 313 . 1 1 88 88 GLU CA C 13 56.1204 0.26 . 1 . . . . . 78 GLU CA . 26624 1 314 . 1 1 88 88 GLU CB C 13 29.8443 0.26 . 1 . . . . . 78 GLU CB . 26624 1 315 . 1 1 88 88 GLU N N 15 123.1524 0.18 . 1 . . . . . 78 GLU N . 26624 1 316 . 1 1 89 89 GLY H H 1 7.7623 0.0063 . 1 . . . . . 79 GLY HN . 26624 1 317 . 1 1 89 89 GLY C C 13 173.0323 0.26 . 1 . . . . . 79 GLY C . 26624 1 318 . 1 1 89 89 GLY CA C 13 45.1522 0.26 . 1 . . . . . 79 GLY CA . 26624 1 319 . 1 1 89 89 GLY N N 15 109.8380 0.18 . 1 . . . . . 79 GLY N . 26624 1 320 . 1 1 90 90 LYS H H 1 7.6009 0.0063 . 1 . . . . . 80 LYS HN . 26624 1 321 . 1 1 90 90 LYS C C 13 180.2840 0.26 . 1 . . . . . 80 LYS C . 26624 1 322 . 1 1 90 90 LYS CA C 13 57.1587 0.26 . 1 . . . . . 80 LYS CA . 26624 1 323 . 1 1 90 90 LYS CB C 13 33.0119 0.26 . 1 . . . . . 80 LYS CB . 26624 1 324 . 1 1 90 90 LYS N N 15 125.8915 0.18 . 1 . . . . . 80 LYS N . 26624 1 stop_ save_