data_26839 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26839 _Entry.Title ; Resonance assignments of the charge assembly helix from the murine leukemia virus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-25 _Entry.Accession_date 2016-06-25 _Entry.Last_release_date 2016-08-08 _Entry.Original_release_date 2016-08-08 _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 Michal Dolezal . . . . 26839 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic' . 26839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 26839 '15N chemical shifts' 69 26839 '1H chemical shifts' 236 26839 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-10-25 2016-06-25 update BMRB 'update entry citation' 26839 1 . . 2016-08-08 2016-06-25 original author 'original release' 26839 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26839 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27514744 _Citation.Full_citation . _Citation.Title ; Functional and Structural Characterization of Novel Type of Linker Connecting Capsid and Nucleocapsid Protein Domains in Murine Leukemia Virus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 39 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 20630 _Citation.Page_last 20642 _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 Michal Dolezal . . . . 26839 1 2 Romana Hahravova . . . . 26839 1 3 Milan Kozisek . . . . 26839 1 4 Lucie Bednarova . . . . 26839 1 5 Hana Langerova . . . . 26839 1 6 Tomas Ruml . . . . 26839 1 7 Michaela Rumlova . . . . 26839 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26839 _Assembly.ID 1 _Assembly.Name MLV-CAH _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'the linker connecting the capsid and nucleocapsid domains in the murine leukemia virus' _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 MLV-CAH 1 $MLV-CAH A . yes native no no . . . 26839 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MLV-CAH _Entity.Sf_category entity _Entity.Sf_framecode MLV-CAH _Entity.Entry_ID 26839 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MLV-CAH _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 ; SYYHHHHHHDYDIPTTENLY FQGAMAKRETPEEREERIRR EIEEKEERRRAEDEQRERER DRRRHREMSKLL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues 1-26 are an affinity tag' _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 SER . 26839 1 2 2 TYR . 26839 1 3 3 TYR . 26839 1 4 4 HIS . 26839 1 5 5 HIS . 26839 1 6 6 HIS . 26839 1 7 7 HIS . 26839 1 8 8 HIS . 26839 1 9 9 HIS . 26839 1 10 10 ASP . 26839 1 11 11 TYR . 26839 1 12 12 ASP . 26839 1 13 13 ILE . 26839 1 14 14 PRO . 26839 1 15 15 THR . 26839 1 16 16 THR . 26839 1 17 17 GLU . 26839 1 18 18 ASN . 26839 1 19 19 LEU . 26839 1 20 20 TYR . 26839 1 21 21 PHE . 26839 1 22 22 GLN . 26839 1 23 23 GLY . 26839 1 24 24 ALA . 26839 1 25 25 MET . 26839 1 26 26 ALA . 26839 1 27 27 LYS . 26839 1 28 28 ARG . 26839 1 29 29 GLU . 26839 1 30 30 THR . 26839 1 31 31 PRO . 26839 1 32 32 GLU . 26839 1 33 33 GLU . 26839 1 34 34 ARG . 26839 1 35 35 GLU . 26839 1 36 36 GLU . 26839 1 37 37 ARG . 26839 1 38 38 ILE . 26839 1 39 39 ARG . 26839 1 40 40 ARG . 26839 1 41 41 GLU . 26839 1 42 42 ILE . 26839 1 43 43 GLU . 26839 1 44 44 GLU . 26839 1 45 45 LYS . 26839 1 46 46 GLU . 26839 1 47 47 GLU . 26839 1 48 48 ARG . 26839 1 49 49 ARG . 26839 1 50 50 ARG . 26839 1 51 51 ALA . 26839 1 52 52 GLU . 26839 1 53 53 ASP . 26839 1 54 54 GLU . 26839 1 55 55 GLN . 26839 1 56 56 ARG . 26839 1 57 57 GLU . 26839 1 58 58 ARG . 26839 1 59 59 GLU . 26839 1 60 60 ARG . 26839 1 61 61 ASP . 26839 1 62 62 ARG . 26839 1 63 63 ARG . 26839 1 64 64 ARG . 26839 1 65 65 HIS . 26839 1 66 66 ARG . 26839 1 67 67 GLU . 26839 1 68 68 MET . 26839 1 69 69 SER . 26839 1 70 70 LYS . 26839 1 71 71 LEU . 26839 1 72 72 LEU . 26839 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 . SER 1 1 26839 1 . TYR 2 2 26839 1 . TYR 3 3 26839 1 . HIS 4 4 26839 1 . HIS 5 5 26839 1 . HIS 6 6 26839 1 . HIS 7 7 26839 1 . HIS 8 8 26839 1 . HIS 9 9 26839 1 . ASP 10 10 26839 1 . TYR 11 11 26839 1 . ASP 12 12 26839 1 . ILE 13 13 26839 1 . PRO 14 14 26839 1 . THR 15 15 26839 1 . THR 16 16 26839 1 . GLU 17 17 26839 1 . ASN 18 18 26839 1 . LEU 19 19 26839 1 . TYR 20 20 26839 1 . PHE 21 21 26839 1 . GLN 22 22 26839 1 . GLY 23 23 26839 1 . ALA 24 24 26839 1 . MET 25 25 26839 1 . ALA 26 26 26839 1 . LYS 27 27 26839 1 . ARG 28 28 26839 1 . GLU 29 29 26839 1 . THR 30 30 26839 1 . PRO 31 31 26839 1 . GLU 32 32 26839 1 . GLU 33 33 26839 1 . ARG 34 34 26839 1 . GLU 35 35 26839 1 . GLU 36 36 26839 1 . ARG 37 37 26839 1 . ILE 38 38 26839 1 . ARG 39 39 26839 1 . ARG 40 40 26839 1 . GLU 41 41 26839 1 . ILE 42 42 26839 1 . GLU 43 43 26839 1 . GLU 44 44 26839 1 . LYS 45 45 26839 1 . GLU 46 46 26839 1 . GLU 47 47 26839 1 . ARG 48 48 26839 1 . ARG 49 49 26839 1 . ARG 50 50 26839 1 . ALA 51 51 26839 1 . GLU 52 52 26839 1 . ASP 53 53 26839 1 . GLU 54 54 26839 1 . GLN 55 55 26839 1 . ARG 56 56 26839 1 . GLU 57 57 26839 1 . ARG 58 58 26839 1 . GLU 59 59 26839 1 . ARG 60 60 26839 1 . ASP 61 61 26839 1 . ARG 62 62 26839 1 . ARG 63 63 26839 1 . ARG 64 64 26839 1 . HIS 65 65 26839 1 . ARG 66 66 26839 1 . GLU 67 67 26839 1 . MET 68 68 26839 1 . SER 69 69 26839 1 . LYS 70 70 26839 1 . LEU 71 71 26839 1 . LEU 72 72 26839 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 26839 _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 $MLV-CAH . 11786 virus . 'murine leukemia virus' 'murine leukemia virus' . 00.061.1.02.001. Viruses . gammaretrovirus . . . . . . . . . . . . . . 26839 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 26839 _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 $MLV-CAH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) RIL' . . . . . pET-22b . . . 26839 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26839 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MLV-CAH '[U-99% 13C; U-99% 15N]' . . 1 $MLV-CAH . . 0.6 . . mM . . . . 26839 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26839 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26839 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 26839 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26839 1 6 D2O [U-2H] . . . . . . 5 . . % . . . . 26839 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 26839 _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' 0.350 . M 26839 1 pH 7.0 . pH 26839 1 pressure 1 . atm 26839 1 temperature 298 . K 26839 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26839 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.3 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26839 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26839 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 26839 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26839 _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 III' . 600 . . . 26839 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 26839 _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 . . . . . . . . . . . . . . . . 26839 1 2 '2D CACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 3 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 9 '3D HNN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 1 11 '3D CONCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26839 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 26839 _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 DSS 'methyl protons' . . . . ppm 2.7 external indirect 0.251449530 . . . . . 26839 1 H 1 DSS 'methyl protons' . . . . ppm 0.05 external direct 1.000000000 . . . . . 26839 1 N 15 DSS 'methyl protons' . . . . ppm 0.07 external indirect 0.101329118 . . . . . 26839 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 26839 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26839 1 2 '2D CACO' . . . 26839 1 3 '2D CON' . . . 26839 1 4 '3D HNCA' . . . 26839 1 5 '3D HNCO' . . . 26839 1 6 '3D HNCACB' . . . 26839 1 7 '3D CBCA(CO)NH' . . . 26839 1 8 '3D HN(CA)CO' . . . 26839 1 9 '3D HNN' . . . 26839 1 10 '3D HBHA(CO)NH' . . . 26839 1 11 '3D CONCA' . . . 26839 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 $CcpNmr_Analysis . . 26839 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 1 1 SER C C 13 173.999 0.030 . 1 . 498 . . 1 SER C . 26839 1 2 . 1 1 2 2 TYR C C 13 175.199 0.012 . 1 . 169 . . 2 TYR C . 26839 1 3 . 1 1 2 2 TYR CA C 13 58.189 0.034 . 1 . 212 . . 2 TYR CA . 26839 1 4 . 1 1 2 2 TYR CB C 13 38.933 0.044 . 1 . 211 . . 2 TYR CB . 26839 1 5 . 1 1 2 2 TYR N N 15 122.034 0.020 . 1 . 499 . . 2 TYR N . 26839 1 6 . 1 1 3 3 TYR H H 1 8.015 0.003 . 1 . 148 . . 3 TYR H . 26839 1 7 . 1 1 3 3 TYR C C 13 175.018 0.009 . 1 . 223 . . 3 TYR C . 26839 1 8 . 1 1 3 3 TYR CA C 13 57.744 0.058 . 1 . 170 . . 3 TYR CA . 26839 1 9 . 1 1 3 3 TYR CB C 13 38.980 0.030 . 1 . 213 . . 3 TYR CB . 26839 1 10 . 1 1 3 3 TYR N N 15 121.731 0.013 . 1 . 149 . . 3 TYR N . 26839 1 11 . 1 1 4 4 HIS CA C 13 56.165 0.030 . 1 . 497 . . 4 HIS CA . 26839 1 12 . 1 1 4 4 HIS N N 15 121.462 0.007 . 1 . 496 . . 4 HIS N . 26839 1 13 . 1 1 9 9 HIS C C 13 174.739 0.030 . 1 . 500 . . 9 HIS C . 26839 1 14 . 1 1 9 9 HIS CA C 13 56.021 0.030 . 1 . 502 . . 9 HIS CA . 26839 1 15 . 1 1 10 10 ASP HA H 1 4.501 0.003 . 1 . 321 . . 10 ASP HA . 26839 1 16 . 1 1 10 10 ASP HB2 H 1 2.533 0.003 . 1 . 325 . . 10 ASP HB2 . 26839 1 17 . 1 1 10 10 ASP HB3 H 1 2.533 0.003 . 1 . 320 . . 10 ASP HB3 . 26839 1 18 . 1 1 10 10 ASP C C 13 175.802 0.008 . 1 . 133 . . 10 ASP C . 26839 1 19 . 1 1 10 10 ASP CA C 13 54.588 0.050 . 1 . 134 . . 10 ASP CA . 26839 1 20 . 1 1 10 10 ASP CB C 13 40.894 0.049 . 1 . 253 . . 10 ASP CB . 26839 1 21 . 1 1 10 10 ASP N N 15 121.479 0.020 . 1 . 501 . . 10 ASP N . 26839 1 22 . 1 1 11 11 TYR H H 1 7.920 0.001 . 1 . 51 . . 11 TYR H . 26839 1 23 . 1 1 11 11 TYR HA H 1 4.517 0.003 . 1 . 324 . . 11 TYR HA . 26839 1 24 . 1 1 11 11 TYR HB2 H 1 2.880 0.003 . 2 . 322 . . 11 TYR HB2 . 26839 1 25 . 1 1 11 11 TYR HB3 H 1 3.057 0.003 . 2 . 323 . . 11 TYR HB3 . 26839 1 26 . 1 1 11 11 TYR C C 13 175.339 0.003 . 1 . 252 . . 11 TYR C . 26839 1 27 . 1 1 11 11 TYR CA C 13 57.506 0.039 . 1 . 135 . . 11 TYR CA . 26839 1 28 . 1 1 11 11 TYR CB C 13 38.740 0.011 . 1 . 254 . . 11 TYR CB . 26839 1 29 . 1 1 11 11 TYR N N 15 119.046 0.008 . 1 . 52 . . 11 TYR N . 26839 1 30 . 1 1 12 12 ASP H H 1 8.226 0.001 . 1 . 33 . . 12 ASP H . 26839 1 31 . 1 1 12 12 ASP HA H 1 4.582 0.003 . 1 . 328 . . 12 ASP HA . 26839 1 32 . 1 1 12 12 ASP HB2 H 1 2.579 0.003 . 1 . 327 . . 12 ASP HB2 . 26839 1 33 . 1 1 12 12 ASP HB3 H 1 2.579 0.003 . 1 . 326 . . 12 ASP HB3 . 26839 1 34 . 1 1 12 12 ASP C C 13 175.507 0.009 . 1 . 222 . . 12 ASP C . 26839 1 35 . 1 1 12 12 ASP CA C 13 54.272 0.050 . 1 . 167 . . 12 ASP CA . 26839 1 36 . 1 1 12 12 ASP CB C 13 41.174 0.051 . 1 . 230 . . 12 ASP CB . 26839 1 37 . 1 1 12 12 ASP N N 15 121.522 0.021 . 1 . 34 . . 12 ASP N . 26839 1 38 . 1 1 13 13 ILE H H 1 7.898 0.001 . 1 . 39 . . 13 ILE H . 26839 1 39 . 1 1 13 13 ILE C C 13 174.580 0.007 . 1 . 219 . . 13 ILE C . 26839 1 40 . 1 1 13 13 ILE CA C 13 58.831 0.058 . 1 . 130 . . 13 ILE CA . 26839 1 41 . 1 1 13 13 ILE CB C 13 38.686 0.030 . 1 . 210 . . 13 ILE CB . 26839 1 42 . 1 1 13 13 ILE N N 15 122.047 0.009 . 1 . 40 . . 13 ILE N . 26839 1 43 . 1 1 14 14 PRO HA H 1 4.465 0.003 . 1 . 331 . . 14 PRO HA . 26839 1 44 . 1 1 14 14 PRO HB2 H 1 2.254 0.003 . 2 . 330 . . 14 PRO HB2 . 26839 1 45 . 1 1 14 14 PRO HB3 H 1 1.889 0.003 . 2 . 329 . . 14 PRO HB3 . 26839 1 46 . 1 1 14 14 PRO C C 13 177.157 0.005 . 1 . 106 . . 14 PRO C . 26839 1 47 . 1 1 14 14 PRO CA C 13 63.282 0.027 . 1 . 105 . . 14 PRO CA . 26839 1 48 . 1 1 14 14 PRO CB C 13 32.079 0.081 . 1 . 199 . . 14 PRO CB . 26839 1 49 . 1 1 14 14 PRO N N 15 139.516 0.134 . 1 . 313 . . 14 PRO N . 26839 1 50 . 1 1 15 15 THR H H 1 8.260 0.001 . 1 . 17 . . 15 THR H . 26839 1 51 . 1 1 15 15 THR HA H 1 4.362 0.003 . 1 . 333 . . 15 THR HA . 26839 1 52 . 1 1 15 15 THR HB H 1 4.264 0.003 . 1 . 332 . . 15 THR HB . 26839 1 53 . 1 1 15 15 THR C C 13 174.972 0.008 . 1 . 107 . . 15 THR C . 26839 1 54 . 1 1 15 15 THR CA C 13 61.888 0.032 . 1 . 104 . . 15 THR CA . 26839 1 55 . 1 1 15 15 THR CB C 13 69.708 0.023 . 1 . 198 . . 15 THR CB . 26839 1 56 . 1 1 15 15 THR N N 15 114.360 0.010 . 1 . 18 . . 15 THR N . 26839 1 57 . 1 1 16 16 THR H H 1 8.058 0.002 . 1 . 57 . . 16 THR H . 26839 1 58 . 1 1 16 16 THR HA H 1 4.261 0.003 . 1 . 335 . . 16 THR HA . 26839 1 59 . 1 1 16 16 THR HB H 1 4.238 0.003 . 1 . 334 . . 16 THR HB . 26839 1 60 . 1 1 16 16 THR C C 13 174.755 0.009 . 1 . 116 . . 16 THR C . 26839 1 61 . 1 1 16 16 THR CA C 13 62.233 0.053 . 1 . 118 . . 16 THR CA . 26839 1 62 . 1 1 16 16 THR CB C 13 69.493 0.030 . 1 . 201 . . 16 THR CB . 26839 1 63 . 1 1 16 16 THR N N 15 115.050 0.018 . 1 . 58 . . 16 THR N . 26839 1 64 . 1 1 17 17 GLU H H 1 8.354 0.001 . 1 . 47 . . 17 GLU H . 26839 1 65 . 1 1 17 17 GLU HA H 1 4.220 0.003 . 1 . 467 . . 17 GLU HA . 26839 1 66 . 1 1 17 17 GLU HB2 H 1 1.978 0.003 . 1 . 465 . . 17 GLU HB2 . 26839 1 67 . 1 1 17 17 GLU HB3 H 1 1.978 0.003 . 1 . 466 . . 17 GLU HB3 . 26839 1 68 . 1 1 17 17 GLU C C 13 176.164 0.009 . 1 . 121 . . 17 GLU C . 26839 1 69 . 1 1 17 17 GLU CA C 13 56.977 0.030 . 1 . 117 . . 17 GLU CA . 26839 1 70 . 1 1 17 17 GLU CB C 13 30.221 0.087 . 1 . 200 . . 17 GLU CB . 26839 1 71 . 1 1 17 17 GLU N N 15 122.455 0.016 . 1 . 48 . . 17 GLU N . 26839 1 72 . 1 1 18 18 ASN H H 1 8.316 0.002 . 1 . 91 . . 18 ASN H . 26839 1 73 . 1 1 18 18 ASN HA H 1 4.607 0.003 . 1 . 462 . . 18 ASN HA . 26839 1 74 . 1 1 18 18 ASN HB2 H 1 2.730 0.003 . 1 . 464 . . 18 ASN HB2 . 26839 1 75 . 1 1 18 18 ASN HB3 H 1 2.730 0.003 . 1 . 463 . . 18 ASN HB3 . 26839 1 76 . 1 1 18 18 ASN HD21 H 1 6.876 0.005 . 1 . 95 . . 18 ASN HD21 . 26839 1 77 . 1 1 18 18 ASN HD22 H 1 7.546 0.002 . 1 . 29 . . 18 ASN HD22 . 26839 1 78 . 1 1 18 18 ASN C C 13 175.215 0.006 . 1 . 250 . . 18 ASN C . 26839 1 79 . 1 1 18 18 ASN CA C 13 53.388 0.027 . 1 . 122 . . 18 ASN CA . 26839 1 80 . 1 1 18 18 ASN CB C 13 38.716 0.042 . 1 . 203 . . 18 ASN CB . 26839 1 81 . 1 1 18 18 ASN CG C 13 176.895 0.032 . 1 . 186 . . 18 ASN CG . 26839 1 82 . 1 1 18 18 ASN N N 15 119.142 0.016 . 1 . 92 . . 18 ASN N . 26839 1 83 . 1 1 18 18 ASN ND2 N 15 112.537 0.041 . 1 . 30 . . 18 ASN ND2 . 26839 1 84 . 1 1 19 19 LEU H H 1 8.060 0.001 . 1 . 158 . . 19 LEU H . 26839 1 85 . 1 1 19 19 LEU HA H 1 4.159 0.003 . 1 . 461 . . 19 LEU HA . 26839 1 86 . 1 1 19 19 LEU HB2 H 1 1.304 0.003 . 2 . 460 . . 19 LEU HB2 . 26839 1 87 . 1 1 19 19 LEU HB3 H 1 1.437 0.003 . 2 . 459 . . 19 LEU HB3 . 26839 1 88 . 1 1 19 19 LEU C C 13 177.165 0.005 . 1 . 218 . . 19 LEU C . 26839 1 89 . 1 1 19 19 LEU CA C 13 55.674 0.030 . 1 . 163 . . 19 LEU CA . 26839 1 90 . 1 1 19 19 LEU CB C 13 42.210 0.045 . 1 . 208 . . 19 LEU CB . 26839 1 91 . 1 1 19 19 LEU N N 15 122.073 0.027 . 1 . 159 . . 19 LEU N . 26839 1 92 . 1 1 20 20 TYR H H 1 8.012 0.001 . 1 . 45 . . 20 TYR H . 26839 1 93 . 1 1 20 20 TYR HA H 1 4.456 0.003 . 1 . 458 . . 20 TYR HA . 26839 1 94 . 1 1 20 20 TYR HB2 H 1 2.880 0.003 . 1 . 457 . . 20 TYR HB2 . 26839 1 95 . 1 1 20 20 TYR HB3 H 1 2.880 0.003 . 1 . 456 . . 20 TYR HB3 . 26839 1 96 . 1 1 20 20 TYR C C 13 175.699 0.008 . 1 . 283 . . 20 TYR C . 26839 1 97 . 1 1 20 20 TYR CA C 13 58.121 0.033 . 1 . 306 . . 20 TYR CA . 26839 1 98 . 1 1 20 20 TYR CB C 13 38.513 0.063 . 1 . 305 . . 20 TYR CB . 26839 1 99 . 1 1 20 20 TYR N N 15 119.437 0.012 . 1 . 46 . . 20 TYR N . 26839 1 100 . 1 1 21 21 PHE H H 1 7.960 0.001 . 1 . 21 . . 21 PHE H . 26839 1 101 . 1 1 21 21 PHE HA H 1 4.523 0.003 . 1 . 483 . . 21 PHE HA . 26839 1 102 . 1 1 21 21 PHE HB2 H 1 3.045 0.003 . 1 . 482 . . 21 PHE HB2 . 26839 1 103 . 1 1 21 21 PHE HB3 H 1 3.045 0.003 . 1 . 481 . . 21 PHE HB3 . 26839 1 104 . 1 1 21 21 PHE C C 13 175.559 0.009 . 1 . 236 . . 21 PHE C . 26839 1 105 . 1 1 21 21 PHE CA C 13 57.885 0.007 . 1 . 307 . . 21 PHE CA . 26839 1 106 . 1 1 21 21 PHE CB C 13 39.551 0.060 . 1 . 237 . . 21 PHE CB . 26839 1 107 . 1 1 21 21 PHE N N 15 120.984 0.009 . 1 . 22 . . 21 PHE N . 26839 1 108 . 1 1 22 22 GLN H H 1 8.211 0.002 . 1 . 150 . . 22 GLN H . 26839 1 109 . 1 1 22 22 GLN HA H 1 4.194 0.003 . 1 . 453 . . 22 GLN HA . 26839 1 110 . 1 1 22 22 GLN HB2 H 1 1.880 0.003 . 2 . 455 . . 22 GLN HB2 . 26839 1 111 . 1 1 22 22 GLN HB3 H 1 2.063 0.003 . 2 . 454 . . 22 GLN HB3 . 26839 1 112 . 1 1 22 22 GLN HE21 H 1 6.824 0.003 . 1 . 184 . . 22 GLN HE21 . 26839 1 113 . 1 1 22 22 GLN HE22 H 1 7.432 0.001 . 1 . 69 . . 22 GLN HE22 . 26839 1 114 . 1 1 22 22 GLN C C 13 176.224 0.005 . 1 . 221 . . 22 GLN C . 26839 1 115 . 1 1 22 22 GLN CA C 13 56.175 0.045 . 1 . 168 . . 22 GLN CA . 26839 1 116 . 1 1 22 22 GLN CB C 13 29.346 0.080 . 1 . 188 . . 22 GLN CB . 26839 1 117 . 1 1 22 22 GLN CG C 13 33.902 0.004 . 1 . 189 . . 22 GLN CG . 26839 1 118 . 1 1 22 22 GLN CD C 13 180.350 0.044 . 1 . 187 . . 22 GLN CD . 26839 1 119 . 1 1 22 22 GLN N N 15 121.780 0.013 . 1 . 151 . . 22 GLN N . 26839 1 120 . 1 1 22 22 GLN NE2 N 15 112.131 0.040 . 1 . 70 . . 22 GLN NE2 . 26839 1 121 . 1 1 23 23 GLY H H 1 7.912 0.002 . 1 . 3 . . 23 GLY H . 26839 1 122 . 1 1 23 23 GLY HA2 H 1 3.857 0.003 . 1 . 452 . . 23 GLY HA2 . 26839 1 123 . 1 1 23 23 GLY HA3 H 1 3.857 0.003 . 1 . 451 . . 23 GLY HA3 . 26839 1 124 . 1 1 23 23 GLY C C 13 173.968 0.007 . 1 . 1 . . 23 GLY C . 26839 1 125 . 1 1 23 23 GLY CA C 13 45.392 0.030 . 1 . 2 . . 23 GLY CA . 26839 1 126 . 1 1 23 23 GLY N N 15 109.104 0.013 . 1 . 4 . . 23 GLY N . 26839 1 127 . 1 1 24 24 ALA H H 1 8.121 0.002 . 1 . 9 . . 24 ALA H . 26839 1 128 . 1 1 24 24 ALA HA H 1 4.265 0.003 . 1 . 450 . . 24 ALA HA . 26839 1 129 . 1 1 24 24 ALA HB1 H 1 1.343 0.003 . 1 . 449 . . 24 ALA HB1 . 26839 1 130 . 1 1 24 24 ALA HB2 H 1 1.343 0.003 . 1 . 449 . . 24 ALA HB2 . 26839 1 131 . 1 1 24 24 ALA HB3 H 1 1.343 0.003 . 1 . 449 . . 24 ALA HB3 . 26839 1 132 . 1 1 24 24 ALA C C 13 177.897 0.005 . 1 . 143 . . 24 ALA C . 26839 1 133 . 1 1 24 24 ALA CA C 13 52.767 0.024 . 1 . 123 . . 24 ALA CA . 26839 1 134 . 1 1 24 24 ALA CB C 13 19.323 0.143 . 1 . 192 . . 24 ALA CB . 26839 1 135 . 1 1 24 24 ALA N N 15 123.554 0.012 . 1 . 10 . . 24 ALA N . 26839 1 136 . 1 1 25 25 MET H H 1 8.209 0.001 . 1 . 102 . . 25 MET H . 26839 1 137 . 1 1 25 25 MET HA H 1 4.378 0.003 . 1 . 446 . . 25 MET HA . 26839 1 138 . 1 1 25 25 MET HB2 H 1 1.992 0.003 . 1 . 447 . . 25 MET HB2 . 26839 1 139 . 1 1 25 25 MET HB3 H 1 1.992 0.003 . 1 . 448 . . 25 MET HB3 . 26839 1 140 . 1 1 25 25 MET C C 13 175.945 0.005 . 1 . 138 . . 25 MET C . 26839 1 141 . 1 1 25 25 MET CA C 13 55.409 0.030 . 1 . 144 . . 25 MET CA . 26839 1 142 . 1 1 25 25 MET CB C 13 32.801 0.154 . 1 . 191 . . 25 MET CB . 26839 1 143 . 1 1 25 25 MET N N 15 118.570 0.006 . 1 . 103 . . 25 MET N . 26839 1 144 . 1 1 26 26 ALA H H 1 8.077 0.001 . 1 . 63 . . 26 ALA H . 26839 1 145 . 1 1 26 26 ALA HA H 1 4.235 0.003 . 1 . 444 . . 26 ALA HA . 26839 1 146 . 1 1 26 26 ALA HB1 H 1 1.319 0.003 . 1 . 445 . . 26 ALA HB1 . 26839 1 147 . 1 1 26 26 ALA HB2 H 1 1.319 0.003 . 1 . 445 . . 26 ALA HB2 . 26839 1 148 . 1 1 26 26 ALA HB3 H 1 1.319 0.003 . 1 . 445 . . 26 ALA HB3 . 26839 1 149 . 1 1 26 26 ALA C C 13 177.364 0.004 . 1 . 131 . . 26 ALA C . 26839 1 150 . 1 1 26 26 ALA CA C 13 52.498 0.040 . 1 . 139 . . 26 ALA CA . 26839 1 151 . 1 1 26 26 ALA CB C 13 19.321 0.128 . 1 . 193 . . 26 ALA CB . 26839 1 152 . 1 1 26 26 ALA N N 15 124.742 0.009 . 1 . 64 . . 26 ALA N . 26839 1 153 . 1 1 27 27 LYS H H 1 8.125 0.001 . 1 . 43 . . 27 LYS H . 26839 1 154 . 1 1 27 27 LYS HA H 1 4.257 0.003 . 1 . 441 . . 27 LYS HA . 26839 1 155 . 1 1 27 27 LYS HB2 H 1 1.737 0.003 . 1 . 443 . . 27 LYS HB2 . 26839 1 156 . 1 1 27 27 LYS HB3 H 1 1.737 0.003 . 1 . 442 . . 27 LYS HB3 . 26839 1 157 . 1 1 27 27 LYS C C 13 176.170 0.003 . 1 . 279 . . 27 LYS C . 26839 1 158 . 1 1 27 27 LYS CA C 13 56.165 0.024 . 1 . 132 . . 27 LYS CA . 26839 1 159 . 1 1 27 27 LYS CB C 13 33.187 0.069 . 1 . 194 . . 27 LYS CB . 26839 1 160 . 1 1 27 27 LYS N N 15 120.555 0.007 . 1 . 44 . . 27 LYS N . 26839 1 161 . 1 1 28 28 ARG H H 1 8.350 0.001 . 1 . 100 . . 28 ARG H . 26839 1 162 . 1 1 28 28 ARG HA H 1 4.353 0.003 . 1 . 439 . . 28 ARG HA . 26839 1 163 . 1 1 28 28 ARG HB2 H 1 1.759 0.003 . 1 . 438 . . 28 ARG HB2 . 26839 1 164 . 1 1 28 28 ARG HB3 H 1 1.759 0.003 . 1 . 440 . . 28 ARG HB3 . 26839 1 165 . 1 1 28 28 ARG C C 13 175.909 0.006 . 1 . 120 . . 28 ARG C . 26839 1 166 . 1 1 28 28 ARG CA C 13 55.815 0.037 . 1 . 285 . . 28 ARG CA . 26839 1 167 . 1 1 28 28 ARG CB C 13 30.788 0.054 . 1 . 205 . . 28 ARG CB . 26839 1 168 . 1 1 28 28 ARG N N 15 123.469 0.012 . 1 . 101 . . 28 ARG N . 26839 1 169 . 1 1 29 29 GLU H H 1 8.334 0.002 . 1 . 98 . . 29 GLU H . 26839 1 170 . 1 1 29 29 GLU HA H 1 4.523 0.003 . 1 . 436 . . 29 GLU HA . 26839 1 171 . 1 1 29 29 GLU HB2 H 1 1.937 0.003 . 2 . 437 . . 29 GLU HB2 . 26839 1 172 . 1 1 29 29 GLU HB3 H 1 2.033 0.003 . 2 . 435 . . 29 GLU HB3 . 26839 1 173 . 1 1 29 29 GLU C C 13 176.979 0.006 . 1 . 216 . . 29 GLU C . 26839 1 174 . 1 1 29 29 GLU CA C 13 55.965 0.040 . 1 . 109 . . 29 GLU CA . 26839 1 175 . 1 1 29 29 GLU CB C 13 31.766 0.108 . 1 . 206 . . 29 GLU CB . 26839 1 176 . 1 1 29 29 GLU N N 15 123.878 0.020 . 1 . 99 . . 29 GLU N . 26839 1 177 . 1 1 30 30 THR H H 1 8.816 0.002 . 1 . 37 . . 30 THR H . 26839 1 178 . 1 1 30 30 THR C C 13 173.465 0.009 . 1 . 249 . . 30 THR C . 26839 1 179 . 1 1 30 30 THR CA C 13 60.448 0.036 . 1 . 108 . . 30 THR CA . 26839 1 180 . 1 1 30 30 THR CB C 13 68.183 0.030 . 1 . 197 . . 30 THR CB . 26839 1 181 . 1 1 30 30 THR N N 15 117.725 0.021 . 1 . 38 . . 30 THR N . 26839 1 182 . 1 1 31 31 PRO HA H 1 4.204 0.003 . 1 . 432 . . 31 PRO HA . 26839 1 183 . 1 1 31 31 PRO HB2 H 1 1.914 0.003 . 2 . 434 . . 31 PRO HB2 . 26839 1 184 . 1 1 31 31 PRO HB3 H 1 2.378 0.003 . 2 . 433 . . 31 PRO HB3 . 26839 1 185 . 1 1 31 31 PRO C C 13 179.083 0.003 . 1 . 110 . . 31 PRO C . 26839 1 186 . 1 1 31 31 PRO CA C 13 65.820 0.045 . 1 . 111 . . 31 PRO CA . 26839 1 187 . 1 1 31 31 PRO CB C 13 31.663 0.099 . 1 . 247 . . 31 PRO CB . 26839 1 188 . 1 1 31 31 PRO N N 15 135.537 0.145 . 1 . 308 . . 31 PRO N . 26839 1 189 . 1 1 32 32 GLU H H 1 8.778 0.002 . 1 . 75 . . 32 GLU H . 26839 1 190 . 1 1 32 32 GLU HA H 1 4.048 0.003 . 1 . 431 . . 32 GLU HA . 26839 1 191 . 1 1 32 32 GLU HB2 H 1 1.991 0.003 . 1 . 429 . . 32 GLU HB2 . 26839 1 192 . 1 1 32 32 GLU HB3 H 1 1.991 0.003 . 1 . 430 . . 32 GLU HB3 . 26839 1 193 . 1 1 32 32 GLU C C 13 179.522 0.001 . 1 . 245 . . 32 GLU C . 26839 1 194 . 1 1 32 32 GLU CA C 13 60.250 0.029 . 1 . 112 . . 32 GLU CA . 26839 1 195 . 1 1 32 32 GLU CB C 13 28.837 0.091 . 1 . 246 . . 32 GLU CB . 26839 1 196 . 1 1 32 32 GLU N N 15 117.254 0.014 . 1 . 76 . . 32 GLU N . 26839 1 197 . 1 1 33 33 GLU H H 1 7.815 0.002 . 1 . 23 . . 33 GLU H . 26839 1 198 . 1 1 33 33 GLU HA H 1 3.999 0.003 . 1 . 428 . . 33 GLU HA . 26839 1 199 . 1 1 33 33 GLU HB2 H 1 2.016 0.003 . 2 . 426 . . 33 GLU HB2 . 26839 1 200 . 1 1 33 33 GLU HB3 H 1 2.329 0.003 . 2 . 427 . . 33 GLU HB3 . 26839 1 201 . 1 1 33 33 GLU C C 13 179.438 0.006 . 1 . 224 . . 33 GLU C . 26839 1 202 . 1 1 33 33 GLU CA C 13 58.776 0.052 . 1 . 129 . . 33 GLU CA . 26839 1 203 . 1 1 33 33 GLU CB C 13 30.136 0.006 . 1 . 214 . . 33 GLU CB . 26839 1 204 . 1 1 33 33 GLU N N 15 121.647 0.011 . 1 . 24 . . 33 GLU N . 26839 1 205 . 1 1 34 34 ARG H H 1 8.496 0.002 . 1 . 35 . . 34 ARG H . 26839 1 206 . 1 1 34 34 ARG HA H 1 3.955 0.003 . 1 . 423 . . 34 ARG HA . 26839 1 207 . 1 1 34 34 ARG HB2 H 1 1.736 0.003 . 2 . 425 . . 34 ARG HB2 . 26839 1 208 . 1 1 34 34 ARG HB3 H 1 1.922 0.003 . 2 . 424 . . 34 ARG HB3 . 26839 1 209 . 1 1 34 34 ARG C C 13 177.520 0.007 . 1 . 220 . . 34 ARG C . 26839 1 210 . 1 1 34 34 ARG CA C 13 59.564 0.025 . 1 . 293 . . 34 ARG CA . 26839 1 211 . 1 1 34 34 ARG CB C 13 29.759 0.006 . 1 . 294 . . 34 ARG CB . 26839 1 212 . 1 1 34 34 ARG N N 15 121.905 0.009 . 1 . 36 . . 34 ARG N . 26839 1 213 . 1 1 35 35 GLU H H 1 8.058 0.002 . 1 . 31 . . 35 GLU H . 26839 1 214 . 1 1 35 35 GLU HA H 1 3.934 0.003 . 1 . 420 . . 35 GLU HA . 26839 1 215 . 1 1 35 35 GLU HB2 H 1 2.075 0.003 . 1 . 421 . . 35 GLU HB2 . 26839 1 216 . 1 1 35 35 GLU HB3 H 1 2.075 0.003 . 1 . 422 . . 35 GLU HB3 . 26839 1 217 . 1 1 35 35 GLU C C 13 179.168 0.004 . 1 . 248 . . 35 GLU C . 26839 1 218 . 1 1 35 35 GLU CA C 13 59.362 0.035 . 1 . 289 . . 35 GLU CA . 26839 1 219 . 1 1 35 35 GLU CB C 13 29.186 0.002 . 1 . 288 . . 35 GLU CB . 26839 1 220 . 1 1 35 35 GLU N N 15 117.407 0.013 . 1 . 32 . . 35 GLU N . 26839 1 221 . 1 1 36 36 GLU H H 1 7.692 0.003 . 1 . 85 . . 36 GLU H . 26839 1 222 . 1 1 36 36 GLU HA H 1 4.102 0.003 . 1 . 417 . . 36 GLU HA . 26839 1 223 . 1 1 36 36 GLU HB2 H 1 2.053 0.003 . 1 . 418 . . 36 GLU HB2 . 26839 1 224 . 1 1 36 36 GLU HB3 H 1 2.053 0.003 . 1 . 419 . . 36 GLU HB3 . 26839 1 225 . 1 1 36 36 GLU C C 13 177.943 0.009 . 1 . 255 . . 36 GLU C . 26839 1 226 . 1 1 36 36 GLU CA C 13 58.814 0.021 . 1 . 291 . . 36 GLU CA . 26839 1 227 . 1 1 36 36 GLU CB C 13 29.275 0.003 . 1 . 290 . . 36 GLU CB . 26839 1 228 . 1 1 36 36 GLU N N 15 119.121 0.018 . 1 . 86 . . 36 GLU N . 26839 1 229 . 1 1 37 37 ARG H H 1 8.109 0.002 . 1 . 5 . . 37 ARG H . 26839 1 230 . 1 1 37 37 ARG HA H 1 3.995 0.003 . 1 . 416 . . 37 ARG HA . 26839 1 231 . 1 1 37 37 ARG HB2 H 1 1.780 0.003 . 2 . 414 . . 37 ARG HB2 . 26839 1 232 . 1 1 37 37 ARG HB3 H 1 2.090 0.003 . 2 . 415 . . 37 ARG HB3 . 26839 1 233 . 1 1 37 37 ARG C C 13 178.674 0.003 . 1 . 225 . . 37 ARG C . 26839 1 234 . 1 1 37 37 ARG CA C 13 59.772 0.085 . 1 . 228 . . 37 ARG CA . 26839 1 235 . 1 1 37 37 ARG CB C 13 29.272 0.083 . 1 . 229 . . 37 ARG CB . 26839 1 236 . 1 1 37 37 ARG N N 15 121.226 0.008 . 1 . 6 . . 37 ARG N . 26839 1 237 . 1 1 38 38 ILE H H 1 8.410 0.001 . 1 . 89 . . 38 ILE H . 26839 1 238 . 1 1 38 38 ILE HA H 1 3.701 0.003 . 1 . 412 . . 38 ILE HA . 26839 1 239 . 1 1 38 38 ILE HB H 1 1.863 0.003 . 1 . 413 . . 38 ILE HB . 26839 1 240 . 1 1 38 38 ILE C C 13 178.238 0.006 . 1 . 262 . . 38 ILE C . 26839 1 241 . 1 1 38 38 ILE CA C 13 64.754 0.057 . 1 . 114 . . 38 ILE CA . 26839 1 242 . 1 1 38 38 ILE CB C 13 37.697 0.106 . 1 . 263 . . 38 ILE CB . 26839 1 243 . 1 1 38 38 ILE N N 15 119.860 0.021 . 1 . 90 . . 38 ILE N . 26839 1 244 . 1 1 39 39 ARG H H 1 7.889 0.001 . 1 . 59 . . 39 ARG H . 26839 1 245 . 1 1 39 39 ARG HA H 1 3.977 0.003 . 1 . 490 . . 39 ARG HA . 26839 1 246 . 1 1 39 39 ARG HB2 H 1 1.941 0.003 . 1 . 491 . . 39 ARG HB2 . 26839 1 247 . 1 1 39 39 ARG HB3 H 1 1.941 0.003 . 1 . 492 . . 39 ARG HB3 . 26839 1 248 . 1 1 39 39 ARG C C 13 179.121 0.004 . 1 . 256 . . 39 ARG C . 26839 1 249 . 1 1 39 39 ARG CA C 13 59.754 0.035 . 1 . 137 . . 39 ARG CA . 26839 1 250 . 1 1 39 39 ARG CB C 13 30.025 0.021 . 1 . 292 . . 39 ARG CB . 26839 1 251 . 1 1 39 39 ARG N N 15 119.334 0.014 . 1 . 60 . . 39 ARG N . 26839 1 252 . 1 1 40 40 ARG H H 1 8.087 0.003 . 1 . 309 . . 40 ARG H . 26839 1 253 . 1 1 40 40 ARG HA H 1 4.094 0.003 . 1 . 409 . . 40 ARG HA . 26839 1 254 . 1 1 40 40 ARG HB2 H 1 1.979 0.003 . 1 . 410 . . 40 ARG HB2 . 26839 1 255 . 1 1 40 40 ARG HB3 H 1 1.979 0.003 . 1 . 411 . . 40 ARG HB3 . 26839 1 256 . 1 1 40 40 ARG C C 13 178.743 0.008 . 1 . 115 . . 40 ARG C . 26839 1 257 . 1 1 40 40 ARG CA C 13 59.113 0.020 . 1 . 276 . . 40 ARG CA . 26839 1 258 . 1 1 40 40 ARG CB C 13 29.771 0.012 . 1 . 275 . . 40 ARG CB . 26839 1 259 . 1 1 40 40 ARG N N 15 119.492 0.011 . 1 . 310 . . 40 ARG N . 26839 1 260 . 1 1 41 41 GLU H H 1 8.408 0.001 . 1 . 49 . . 41 GLU H . 26839 1 261 . 1 1 41 41 GLU HA H 1 4.049 0.003 . 1 . 406 . . 41 GLU HA . 26839 1 262 . 1 1 41 41 GLU HB2 H 1 2.262 0.003 . 2 . 407 . . 41 GLU HB2 . 26839 1 263 . 1 1 41 41 GLU HB3 H 1 2.025 0.003 . 2 . 408 . . 41 GLU HB3 . 26839 1 264 . 1 1 41 41 GLU C C 13 179.906 0.009 . 1 . 274 . . 41 GLU C . 26839 1 265 . 1 1 41 41 GLU CA C 13 59.477 0.015 . 1 . 311 . . 41 GLU CA . 26839 1 266 . 1 1 41 41 GLU CB C 13 29.585 0.114 . 1 . 312 . . 41 GLU CB . 26839 1 267 . 1 1 41 41 GLU N N 15 120.435 0.006 . 1 . 50 . . 41 GLU N . 26839 1 268 . 1 1 42 42 ILE H H 1 8.171 0.002 . 1 . 11 . . 42 ILE H . 26839 1 269 . 1 1 42 42 ILE HA H 1 3.758 0.003 . 1 . 404 . . 42 ILE HA . 26839 1 270 . 1 1 42 42 ILE HB H 1 1.989 0.003 . 1 . 405 . . 42 ILE HB . 26839 1 271 . 1 1 42 42 ILE C C 13 178.543 0.005 . 1 . 242 . . 42 ILE C . 26839 1 272 . 1 1 42 42 ILE CA C 13 65.024 0.033 . 1 . 126 . . 42 ILE CA . 26839 1 273 . 1 1 42 42 ILE CB C 13 38.098 0.141 . 1 . 243 . . 42 ILE CB . 26839 1 274 . 1 1 42 42 ILE N N 15 120.734 0.010 . 1 . 12 . . 42 ILE N . 26839 1 275 . 1 1 43 43 GLU H H 1 8.083 0.002 . 1 . 13 . . 43 GLU H . 26839 1 276 . 1 1 43 43 GLU HA H 1 4.081 0.003 . 1 . 401 . . 43 GLU HA . 26839 1 277 . 1 1 43 43 GLU HB2 H 1 2.137 0.003 . 1 . 402 . . 43 GLU HB2 . 26839 1 278 . 1 1 43 43 GLU HB3 H 1 2.137 0.003 . 1 . 403 . . 43 GLU HB3 . 26839 1 279 . 1 1 43 43 GLU C C 13 179.322 0.005 . 1 . 113 . . 43 GLU C . 26839 1 280 . 1 1 43 43 GLU CA C 13 59.376 0.063 . 1 . 127 . . 43 GLU CA . 26839 1 281 . 1 1 43 43 GLU CB C 13 29.657 0.139 . 1 . 240 . . 43 GLU CB . 26839 1 282 . 1 1 43 43 GLU N N 15 120.841 0.016 . 1 . 14 . . 43 GLU N . 26839 1 283 . 1 1 44 44 GLU H H 1 8.464 0.001 . 1 . 15 . . 44 GLU H . 26839 1 284 . 1 1 44 44 GLU HA H 1 4.098 0.003 . 1 . 398 . . 44 GLU HA . 26839 1 285 . 1 1 44 44 GLU HB2 H 1 2.110 0.003 . 1 . 399 . . 44 GLU HB2 . 26839 1 286 . 1 1 44 44 GLU HB3 H 1 2.110 0.003 . 1 . 400 . . 44 GLU HB3 . 26839 1 287 . 1 1 44 44 GLU C C 13 178.989 0.009 . 1 . 264 . . 44 GLU C . 26839 1 288 . 1 1 44 44 GLU CA C 13 59.182 0.034 . 1 . 297 . . 44 GLU CA . 26839 1 289 . 1 1 44 44 GLU CB C 13 29.477 0.091 . 1 . 295 . . 44 GLU CB . 26839 1 290 . 1 1 44 44 GLU N N 15 119.910 0.006 . 1 . 16 . . 44 GLU N . 26839 1 291 . 1 1 45 45 LYS H H 1 7.935 0.001 . 1 . 79 . . 45 LYS H . 26839 1 292 . 1 1 45 45 LYS HA H 1 4.020 0.003 . 1 . 395 . . 45 LYS HA . 26839 1 293 . 1 1 45 45 LYS HB2 H 1 1.985 0.003 . 1 . 397 . . 45 LYS HB2 . 26839 1 294 . 1 1 45 45 LYS HB3 H 1 1.985 0.003 . 1 . 396 . . 45 LYS HB3 . 26839 1 295 . 1 1 45 45 LYS C C 13 179.270 0.004 . 1 . 271 . . 45 LYS C . 26839 1 296 . 1 1 45 45 LYS CA C 13 59.513 0.037 . 1 . 298 . . 45 LYS CA . 26839 1 297 . 1 1 45 45 LYS CB C 13 32.412 0.087 . 1 . 296 . . 45 LYS CB . 26839 1 298 . 1 1 45 45 LYS N N 15 120.143 0.009 . 1 . 80 . . 45 LYS N . 26839 1 299 . 1 1 46 46 GLU H H 1 8.204 0.001 . 1 . 67 . . 46 GLU H . 26839 1 300 . 1 1 46 46 GLU HA H 1 4.200 0.003 . 1 . 392 . . 46 GLU HA . 26839 1 301 . 1 1 46 46 GLU HB2 H 1 2.119 0.003 . 1 . 393 . . 46 GLU HB2 . 26839 1 302 . 1 1 46 46 GLU HB3 H 1 2.119 0.003 . 1 . 394 . . 46 GLU HB3 . 26839 1 303 . 1 1 46 46 GLU C C 13 178.696 0.007 . 1 . 277 . . 46 GLU C . 26839 1 304 . 1 1 46 46 GLU CA C 13 58.662 0.047 . 1 . 177 . . 46 GLU CA . 26839 1 305 . 1 1 46 46 GLU CB C 13 29.225 0.085 . 1 . 278 . . 46 GLU CB . 26839 1 306 . 1 1 46 46 GLU N N 15 120.455 0.009 . 1 . 68 . . 46 GLU N . 26839 1 307 . 1 1 47 47 GLU H H 1 8.287 0.001 . 1 . 93 . . 47 GLU H . 26839 1 308 . 1 1 47 47 GLU HA H 1 4.102 0.003 . 1 . 389 . . 47 GLU HA . 26839 1 309 . 1 1 47 47 GLU HB2 H 1 2.124 0.003 . 1 . 390 . . 47 GLU HB2 . 26839 1 310 . 1 1 47 47 GLU HB3 H 1 2.124 0.003 . 1 . 391 . . 47 GLU HB3 . 26839 1 311 . 1 1 47 47 GLU C C 13 179.024 0.006 . 1 . 238 . . 47 GLU C . 26839 1 312 . 1 1 47 47 GLU CA C 13 58.976 0.030 . 1 . 299 . . 47 GLU CA . 26839 1 313 . 1 1 47 47 GLU CB C 13 29.361 0.003 . 1 . 304 . . 47 GLU CB . 26839 1 314 . 1 1 47 47 GLU N N 15 120.901 0.009 . 1 . 94 . . 47 GLU N . 26839 1 315 . 1 1 48 48 ARG H H 1 8.064 0.001 . 1 . 61 . . 48 ARG H . 26839 1 316 . 1 1 48 48 ARG HA H 1 4.141 0.003 . 1 . 386 . . 48 ARG HA . 26839 1 317 . 1 1 48 48 ARG HB2 H 1 1.930 0.003 . 1 . 387 . . 48 ARG HB2 . 26839 1 318 . 1 1 48 48 ARG HB3 H 1 1.930 0.003 . 1 . 388 . . 48 ARG HB3 . 26839 1 319 . 1 1 48 48 ARG C C 13 178.406 0.015 . 1 . 268 . . 48 ARG C . 26839 1 320 . 1 1 48 48 ARG CA C 13 58.720 0.071 . 1 . 270 . . 48 ARG CA . 26839 1 321 . 1 1 48 48 ARG CB C 13 30.023 0.028 . 1 . 269 . . 48 ARG CB . 26839 1 322 . 1 1 48 48 ARG N N 15 119.947 0.017 . 1 . 62 . . 48 ARG N . 26839 1 323 . 1 1 49 49 ARG H H 1 7.978 0.002 . 1 . 96 . . 49 ARG H . 26839 1 324 . 1 1 49 49 ARG HA H 1 4.104 0.003 . 1 . 383 . . 49 ARG HA . 26839 1 325 . 1 1 49 49 ARG HB2 H 1 1.946 0.003 . 1 . 384 . . 49 ARG HB2 . 26839 1 326 . 1 1 49 49 ARG HB3 H 1 1.946 0.003 . 1 . 385 . . 49 ARG HB3 . 26839 1 327 . 1 1 49 49 ARG C C 13 178.323 0.008 . 1 . 286 . . 49 ARG C . 26839 1 328 . 1 1 49 49 ARG CA C 13 58.702 0.028 . 1 . 302 . . 49 ARG CA . 26839 1 329 . 1 1 49 49 ARG CB C 13 29.549 0.014 . 1 . 300 . . 49 ARG CB . 26839 1 330 . 1 1 49 49 ARG N N 15 120.598 0.012 . 1 . 97 . . 49 ARG N . 26839 1 331 . 1 1 50 50 ARG H H 1 8.194 0.002 . 1 . 41 . . 50 ARG H . 26839 1 332 . 1 1 50 50 ARG HA H 1 4.098 0.003 . 1 . 382 . . 50 ARG HA . 26839 1 333 . 1 1 50 50 ARG HB2 H 1 1.927 0.003 . 1 . 380 . . 50 ARG HB2 . 26839 1 334 . 1 1 50 50 ARG HB3 H 1 1.927 0.003 . 1 . 381 . . 50 ARG HB3 . 26839 1 335 . 1 1 50 50 ARG C C 13 178.691 0.004 . 1 . 257 . . 50 ARG C . 26839 1 336 . 1 1 50 50 ARG CA C 13 59.196 0.013 . 1 . 303 . . 50 ARG CA . 26839 1 337 . 1 1 50 50 ARG CB C 13 30.114 0.039 . 1 . 301 . . 50 ARG CB . 26839 1 338 . 1 1 50 50 ARG N N 15 119.586 0.013 . 1 . 42 . . 50 ARG N . 26839 1 339 . 1 1 51 51 ALA H H 1 8.080 0.001 . 1 . 156 . . 51 ALA H . 26839 1 340 . 1 1 51 51 ALA HA H 1 4.203 0.003 . 1 . 379 . . 51 ALA HA . 26839 1 341 . 1 1 51 51 ALA HB1 H 1 1.513 0.003 . 1 . 378 . . 51 ALA HB1 . 26839 1 342 . 1 1 51 51 ALA HB2 H 1 1.513 0.003 . 1 . 378 . . 51 ALA HB2 . 26839 1 343 . 1 1 51 51 ALA HB3 H 1 1.513 0.003 . 1 . 378 . . 51 ALA HB3 . 26839 1 344 . 1 1 51 51 ALA C C 13 180.490 0.012 . 1 . 141 . . 51 ALA C . 26839 1 345 . 1 1 51 51 ALA CA C 13 54.763 0.034 . 1 . 164 . . 51 ALA CA . 26839 1 346 . 1 1 51 51 ALA CB C 13 18.246 0.142 . 1 . 195 . . 51 ALA CB . 26839 1 347 . 1 1 51 51 ALA N N 15 122.143 0.014 . 1 . 157 . . 51 ALA N . 26839 1 348 . 1 1 52 52 GLU H H 1 8.243 0.001 . 1 . 83 . . 52 GLU H . 26839 1 349 . 1 1 52 52 GLU HA H 1 4.079 0.003 . 1 . 375 . . 52 GLU HA . 26839 1 350 . 1 1 52 52 GLU HB2 H 1 2.115 0.003 . 1 . 376 . . 52 GLU HB2 . 26839 1 351 . 1 1 52 52 GLU HB3 H 1 2.115 0.003 . 1 . 377 . . 52 GLU HB3 . 26839 1 352 . 1 1 52 52 GLU C C 13 178.923 0.009 . 1 . 261 . . 52 GLU C . 26839 1 353 . 1 1 52 52 GLU CA C 13 58.962 0.054 . 1 . 142 . . 52 GLU CA . 26839 1 354 . 1 1 52 52 GLU CB C 13 29.521 0.124 . 1 . 196 . . 52 GLU CB . 26839 1 355 . 1 1 52 52 GLU N N 15 119.722 0.013 . 1 . 84 . . 52 GLU N . 26839 1 356 . 1 1 53 53 ASP H H 1 8.366 0.001 . 1 . 55 . . 53 ASP H . 26839 1 357 . 1 1 53 53 ASP HA H 1 4.465 0.003 . 1 . 374 . . 53 ASP HA . 26839 1 358 . 1 1 53 53 ASP HB2 H 1 2.759 0.003 . 1 . 373 . . 53 ASP HB2 . 26839 1 359 . 1 1 53 53 ASP HB3 H 1 2.759 0.003 . 1 . 372 . . 53 ASP HB3 . 26839 1 360 . 1 1 53 53 ASP C C 13 178.582 0.019 . 1 . 231 . . 53 ASP C . 26839 1 361 . 1 1 53 53 ASP CA C 13 57.009 0.087 . 1 . 178 . . 53 ASP CA . 26839 1 362 . 1 1 53 53 ASP CB C 13 40.381 0.069 . 1 . 235 . . 53 ASP CB . 26839 1 363 . 1 1 53 53 ASP N N 15 121.155 0.011 . 1 . 56 . . 53 ASP N . 26839 1 364 . 1 1 54 54 GLU H H 1 8.232 0.001 . 1 . 71 . . 54 GLU H . 26839 1 365 . 1 1 54 54 GLU HA H 1 4.113 0.003 . 1 . 484 . . 54 GLU HA . 26839 1 366 . 1 1 54 54 GLU HB2 H 1 2.116 0.003 . 1 . 485 . . 54 GLU HB2 . 26839 1 367 . 1 1 54 54 GLU HB3 H 1 2.116 0.003 . 1 . 486 . . 54 GLU HB3 . 26839 1 368 . 1 1 54 54 GLU C C 13 178.749 0.004 . 1 . 244 . . 54 GLU C . 26839 1 369 . 1 1 54 54 GLU CA C 13 59.093 0.044 . 1 . 280 . . 54 GLU CA . 26839 1 370 . 1 1 54 54 GLU CB C 13 29.511 0.083 . 1 . 281 . . 54 GLU CB . 26839 1 371 . 1 1 54 54 GLU N N 15 120.646 0.017 . 1 . 72 . . 54 GLU N . 26839 1 372 . 1 1 55 55 GLN H H 1 8.024 0.001 . 1 . 179 . . 55 GLN H . 26839 1 373 . 1 1 55 55 GLN HE21 H 1 6.843 0.005 . 1 . 183 . . 55 GLN HE21 . 26839 1 374 . 1 1 55 55 GLN HE22 H 1 7.646 0.001 . 1 . 87 . . 55 GLN HE22 . 26839 1 375 . 1 1 55 55 GLN C C 13 178.026 0.005 . 1 . 284 . . 55 GLN C . 26839 1 376 . 1 1 55 55 GLN CA C 13 58.476 0.008 . 1 . 472 . . 55 GLN CA . 26839 1 377 . 1 1 55 55 GLN CB C 13 28.133 0.037 . 1 . 287 . . 55 GLN CB . 26839 1 378 . 1 1 55 55 GLN CG C 13 33.597 0.017 . 1 . 190 . . 55 GLN CG . 26839 1 379 . 1 1 55 55 GLN CD C 13 180.159 0.035 . 1 . 185 . . 55 GLN CD . 26839 1 380 . 1 1 55 55 GLN N N 15 119.310 0.007 . 1 . 180 . . 55 GLN N . 26839 1 381 . 1 1 55 55 GLN NE2 N 15 112.205 0.056 . 1 . 88 . . 55 GLN NE2 . 26839 1 382 . 1 1 56 56 ARG H H 1 8.094 0.001 . 1 . 77 . . 56 ARG H . 26839 1 383 . 1 1 56 56 ARG C C 13 179.006 0.007 . 1 . 473 . . 56 ARG C . 26839 1 384 . 1 1 56 56 ARG CA C 13 58.814 0.008 . 1 . 475 . . 56 ARG CA . 26839 1 385 . 1 1 56 56 ARG CB C 13 29.786 0.001 . 1 . 478 . . 56 ARG CB . 26839 1 386 . 1 1 56 56 ARG N N 15 119.892 0.019 . 1 . 78 . . 56 ARG N . 26839 1 387 . 1 1 57 57 GLU H H 1 8.103 0.003 . 1 . 174 . . 57 GLU H . 26839 1 388 . 1 1 57 57 GLU C C 13 178.310 0.001 . 1 . 173 . . 57 GLU C . 26839 1 389 . 1 1 57 57 GLU CA C 13 58.821 0.006 . 1 . 476 . . 57 GLU CA . 26839 1 390 . 1 1 57 57 GLU CB C 13 29.476 0.017 . 1 . 479 . . 57 GLU CB . 26839 1 391 . 1 1 57 57 GLU N N 15 119.965 0.011 . 1 . 175 . . 57 GLU N . 26839 1 392 . 1 1 58 58 ARG H H 1 8.103 0.001 . 1 . 171 . . 58 ARG H . 26839 1 393 . 1 1 58 58 ARG HA H 1 4.189 0.003 . 1 . 493 . . 58 ARG HA . 26839 1 394 . 1 1 58 58 ARG HB2 H 1 1.930 0.003 . 1 . 494 . . 58 ARG HB2 . 26839 1 395 . 1 1 58 58 ARG HB3 H 1 1.930 0.003 . 1 . 495 . . 58 ARG HB3 . 26839 1 396 . 1 1 58 58 ARG C C 13 178.860 0.008 . 1 . 474 . . 58 ARG C . 26839 1 397 . 1 1 58 58 ARG CA C 13 58.804 0.015 . 1 . 477 . . 58 ARG CA . 26839 1 398 . 1 1 58 58 ARG CB C 13 30.412 0.010 . 1 . 480 . . 58 ARG CB . 26839 1 399 . 1 1 58 58 ARG N N 15 119.760 0.003 . 1 . 172 . . 58 ARG N . 26839 1 400 . 1 1 59 59 GLU H H 1 8.079 0.001 . 1 . 7 . . 59 GLU H . 26839 1 401 . 1 1 59 59 GLU HA H 1 4.126 0.003 . 1 . 489 . . 59 GLU HA . 26839 1 402 . 1 1 59 59 GLU HB2 H 1 2.086 0.003 . 1 . 487 . . 59 GLU HB2 . 26839 1 403 . 1 1 59 59 GLU HB3 H 1 2.086 0.003 . 1 . 488 . . 59 GLU HB3 . 26839 1 404 . 1 1 59 59 GLU C C 13 178.223 0.005 . 1 . 282 . . 59 GLU C . 26839 1 405 . 1 1 59 59 GLU CA C 13 58.403 0.014 . 1 . 470 . . 59 GLU CA . 26839 1 406 . 1 1 59 59 GLU CB C 13 29.314 0.016 . 1 . 471 . . 59 GLU CB . 26839 1 407 . 1 1 59 59 GLU N N 15 119.433 0.007 . 1 . 8 . . 59 GLU N . 26839 1 408 . 1 1 60 60 ARG H H 1 7.961 0.001 . 1 . 25 . . 60 ARG H . 26839 1 409 . 1 1 60 60 ARG HA H 1 4.064 0.003 . 1 . 369 . . 60 ARG HA . 26839 1 410 . 1 1 60 60 ARG HB2 H 1 1.922 0.003 . 1 . 370 . . 60 ARG HB2 . 26839 1 411 . 1 1 60 60 ARG HB3 H 1 1.922 0.003 . 1 . 371 . . 60 ARG HB3 . 26839 1 412 . 1 1 60 60 ARG C C 13 178.104 0.014 . 1 . 140 . . 60 ARG C . 26839 1 413 . 1 1 60 60 ARG CA C 13 58.693 0.032 . 1 . 469 . . 60 ARG CA . 26839 1 414 . 1 1 60 60 ARG CB C 13 30.248 0.002 . 1 . 468 . . 60 ARG CB . 26839 1 415 . 1 1 60 60 ARG N N 15 120.426 0.012 . 1 . 26 . . 60 ARG N . 26839 1 416 . 1 1 61 61 ASP H H 1 8.190 0.001 . 1 . 81 . . 61 ASP H . 26839 1 417 . 1 1 61 61 ASP HA H 1 4.473 0.003 . 1 . 366 . . 61 ASP HA . 26839 1 418 . 1 1 61 61 ASP HB2 H 1 2.734 0.003 . 1 . 368 . . 61 ASP HB2 . 26839 1 419 . 1 1 61 61 ASP HB3 H 1 2.734 0.003 . 1 . 367 . . 61 ASP HB3 . 26839 1 420 . 1 1 61 61 ASP C C 13 177.686 0.006 . 1 . 258 . . 61 ASP C . 26839 1 421 . 1 1 61 61 ASP CA C 13 56.230 0.070 . 1 . 260 . . 61 ASP CA . 26839 1 422 . 1 1 61 61 ASP CB C 13 40.930 0.061 . 1 . 259 . . 61 ASP CB . 26839 1 423 . 1 1 61 61 ASP N N 15 119.968 0.008 . 1 . 82 . . 61 ASP N . 26839 1 424 . 1 1 62 62 ARG H H 1 8.081 0.001 . 1 . 160 . . 62 ARG H . 26839 1 425 . 1 1 62 62 ARG HA H 1 4.164 0.003 . 1 . 365 . . 62 ARG HA . 26839 1 426 . 1 1 62 62 ARG HB2 H 1 1.920 0.003 . 1 . 363 . . 62 ARG HB2 . 26839 1 427 . 1 1 62 62 ARG HB3 H 1 1.920 0.003 . 1 . 364 . . 62 ARG HB3 . 26839 1 428 . 1 1 62 62 ARG C C 13 178.025 0.005 . 1 . 239 . . 62 ARG C . 26839 1 429 . 1 1 62 62 ARG CA C 13 58.228 0.042 . 1 . 162 . . 62 ARG CA . 26839 1 430 . 1 1 62 62 ARG CB C 13 30.284 0.002 . 1 . 241 . . 62 ARG CB . 26839 1 431 . 1 1 62 62 ARG N N 15 120.538 0.019 . 1 . 161 . . 62 ARG N . 26839 1 432 . 1 1 63 63 ARG H H 1 8.063 0.001 . 1 . 181 . . 63 ARG H . 26839 1 433 . 1 1 63 63 ARG HA H 1 4.143 0.003 . 1 . 362 . . 63 ARG HA . 26839 1 434 . 1 1 63 63 ARG HB2 H 1 1.884 0.003 . 1 . 360 . . 63 ARG HB2 . 26839 1 435 . 1 1 63 63 ARG HB3 H 1 1.884 0.003 . 1 . 361 . . 63 ARG HB3 . 26839 1 436 . 1 1 63 63 ARG C C 13 177.410 0.004 . 1 . 128 . . 63 ARG C . 26839 1 437 . 1 1 63 63 ARG CA C 13 57.961 0.031 . 1 . 267 . . 63 ARG CA . 26839 1 438 . 1 1 63 63 ARG CB C 13 30.147 0.023 . 1 . 266 . . 63 ARG CB . 26839 1 439 . 1 1 63 63 ARG N N 15 119.541 0.013 . 1 . 182 . . 63 ARG N . 26839 1 440 . 1 1 64 64 ARG H H 1 8.021 0.001 . 1 . 19 . . 64 ARG H . 26839 1 441 . 1 1 64 64 ARG HA H 1 4.186 0.003 . 1 . 359 . . 64 ARG HA . 26839 1 442 . 1 1 64 64 ARG HB2 H 1 1.822 0.003 . 1 . 357 . . 64 ARG HB2 . 26839 1 443 . 1 1 64 64 ARG HB3 H 1 1.822 0.003 . 1 . 358 . . 64 ARG HB3 . 26839 1 444 . 1 1 64 64 ARG C C 13 177.171 0.004 . 1 . 265 . . 64 ARG C . 26839 1 445 . 1 1 64 64 ARG CA C 13 57.559 0.045 . 1 . 319 . . 64 ARG CA . 26839 1 446 . 1 1 64 64 ARG CB C 13 30.278 0.083 . 1 . 318 . . 64 ARG CB . 26839 1 447 . 1 1 64 64 ARG N N 15 119.926 0.028 . 1 . 20 . . 64 ARG N . 26839 1 448 . 1 1 65 65 HIS H H 1 8.136 0.001 . 1 . 152 . . 65 HIS H . 26839 1 449 . 1 1 65 65 HIS HA H 1 4.489 0.003 . 1 . 356 . . 65 HIS HA . 26839 1 450 . 1 1 65 65 HIS HB2 H 1 3.151 0.003 . 1 . 354 . . 65 HIS HB2 . 26839 1 451 . 1 1 65 65 HIS HB3 H 1 3.151 0.003 . 1 . 355 . . 65 HIS HB3 . 26839 1 452 . 1 1 65 65 HIS C C 13 176.356 0.002 . 1 . 251 . . 65 HIS C . 26839 1 453 . 1 1 65 65 HIS CA C 13 57.583 0.025 . 1 . 317 . . 65 HIS CA . 26839 1 454 . 1 1 65 65 HIS CB C 13 30.328 0.089 . 1 . 315 . . 65 HIS CB . 26839 1 455 . 1 1 65 65 HIS N N 15 119.194 0.008 . 1 . 153 . . 65 HIS N . 26839 1 456 . 1 1 66 66 ARG H H 1 8.135 0.002 . 1 . 227 . . 66 ARG H . 26839 1 457 . 1 1 66 66 ARG HA H 1 4.208 0.003 . 1 . 353 . . 66 ARG HA . 26839 1 458 . 1 1 66 66 ARG HB2 H 1 1.852 0.003 . 1 . 351 . . 66 ARG HB2 . 26839 1 459 . 1 1 66 66 ARG HB3 H 1 1.852 0.003 . 1 . 352 . . 66 ARG HB3 . 26839 1 460 . 1 1 66 66 ARG C C 13 177.015 0.009 . 1 . 119 . . 66 ARG C . 26839 1 461 . 1 1 66 66 ARG CA C 13 57.172 0.022 . 1 . 233 . . 66 ARG CA . 26839 1 462 . 1 1 66 66 ARG CB C 13 30.538 0.040 . 1 . 234 . . 66 ARG CB . 26839 1 463 . 1 1 66 66 ARG N N 15 121.268 0.014 . 1 . 226 . . 66 ARG N . 26839 1 464 . 1 1 67 67 GLU H H 1 8.354 0.001 . 1 . 27 . . 67 GLU H . 26839 1 465 . 1 1 67 67 GLU HA H 1 4.205 0.003 . 1 . 350 . . 67 GLU HA . 26839 1 466 . 1 1 67 67 GLU HB2 H 1 2.029 0.003 . 1 . 348 . . 67 GLU HB2 . 26839 1 467 . 1 1 67 67 GLU HB3 H 1 2.029 0.003 . 1 . 349 . . 67 GLU HB3 . 26839 1 468 . 1 1 67 67 GLU C C 13 177.234 0.002 . 1 . 232 . . 67 GLU C . 26839 1 469 . 1 1 67 67 GLU CA C 13 57.186 0.031 . 1 . 316 . . 67 GLU CA . 26839 1 470 . 1 1 67 67 GLU CB C 13 29.863 0.034 . 1 . 314 . . 67 GLU CB . 26839 1 471 . 1 1 67 67 GLU N N 15 120.772 0.007 . 1 . 28 . . 67 GLU N . 26839 1 472 . 1 1 68 68 MET H H 1 8.247 0.001 . 1 . 53 . . 68 MET H . 26839 1 473 . 1 1 68 68 MET HA H 1 4.423 0.003 . 1 . 347 . . 68 MET HA . 26839 1 474 . 1 1 68 68 MET HB2 H 1 2.076 0.003 . 1 . 345 . . 68 MET HB2 . 26839 1 475 . 1 1 68 68 MET HB3 H 1 2.076 0.003 . 1 . 346 . . 68 MET HB3 . 26839 1 476 . 1 1 68 68 MET C C 13 176.765 0.006 . 1 . 272 . . 68 MET C . 26839 1 477 . 1 1 68 68 MET CA C 13 56.140 0.047 . 1 . 136 . . 68 MET CA . 26839 1 478 . 1 1 68 68 MET CB C 13 32.615 0.159 . 1 . 273 . . 68 MET CB . 26839 1 479 . 1 1 68 68 MET N N 15 120.184 0.022 . 1 . 54 . . 68 MET N . 26839 1 480 . 1 1 69 69 SER H H 1 8.145 0.002 . 1 . 145 . . 69 SER H . 26839 1 481 . 1 1 69 69 SER HA H 1 4.373 0.003 . 1 . 344 . . 69 SER HA . 26839 1 482 . 1 1 69 69 SER HB2 H 1 3.857 0.003 . 1 . 343 . . 69 SER HB2 . 26839 1 483 . 1 1 69 69 SER HB3 H 1 3.857 0.003 . 1 . 342 . . 69 SER HB3 . 26839 1 484 . 1 1 69 69 SER C C 13 174.439 0.006 . 1 . 166 . . 69 SER C . 26839 1 485 . 1 1 69 69 SER CA C 13 58.942 0.056 . 1 . 147 . . 69 SER CA . 26839 1 486 . 1 1 69 69 SER CB C 13 63.659 0.020 . 1 . 202 . . 69 SER CB . 26839 1 487 . 1 1 69 69 SER N N 15 116.109 0.037 . 1 . 146 . . 69 SER N . 26839 1 488 . 1 1 70 70 LYS H H 1 8.088 0.002 . 1 . 154 . . 70 LYS H . 26839 1 489 . 1 1 70 70 LYS HA H 1 4.312 0.003 . 1 . 341 . . 70 LYS HA . 26839 1 490 . 1 1 70 70 LYS HB2 H 1 1.773 0.003 . 2 . 340 . . 70 LYS HB2 . 26839 1 491 . 1 1 70 70 LYS HB3 H 1 1.838 0.003 . 2 . 339 . . 70 LYS HB3 . 26839 1 492 . 1 1 70 70 LYS C C 13 176.138 0.008 . 1 . 217 . . 70 LYS C . 26839 1 493 . 1 1 70 70 LYS CA C 13 56.431 0.040 . 1 . 165 . . 70 LYS CA . 26839 1 494 . 1 1 70 70 LYS CB C 13 32.876 0.084 . 1 . 209 . . 70 LYS CB . 26839 1 495 . 1 1 70 70 LYS N N 15 122.382 0.039 . 1 . 155 . . 70 LYS N . 26839 1 496 . 1 1 71 71 LEU H H 1 8.099 0.001 . 1 . 73 . . 71 LEU H . 26839 1 497 . 1 1 71 71 LEU HA H 1 4.342 0.003 . 1 . 338 . . 71 LEU HA . 26839 1 498 . 1 1 71 71 LEU HB2 H 1 1.609 0.003 . 1 . 337 . . 71 LEU HB2 . 26839 1 499 . 1 1 71 71 LEU HB3 H 1 1.609 0.003 . 1 . 336 . . 71 LEU HB3 . 26839 1 500 . 1 1 71 71 LEU C C 13 176.140 0.005 . 1 . 124 . . 71 LEU C . 26839 1 501 . 1 1 71 71 LEU CA C 13 55.119 0.037 . 1 . 176 . . 71 LEU CA . 26839 1 502 . 1 1 71 71 LEU CB C 13 42.160 0.036 . 1 . 207 . . 71 LEU CB . 26839 1 503 . 1 1 71 71 LEU N N 15 123.066 0.010 . 1 . 74 . . 71 LEU N . 26839 1 504 . 1 1 72 72 LEU H H 1 7.651 0.002 . 1 . 65 . . 72 LEU H . 26839 1 505 . 1 1 72 72 LEU C C 13 182.274 0.004 . 1 . 215 . . 72 LEU C . 26839 1 506 . 1 1 72 72 LEU CA C 13 56.639 0.019 . 1 . 125 . . 72 LEU CA . 26839 1 507 . 1 1 72 72 LEU CB C 13 43.466 0.030 . 1 . 204 . . 72 LEU CB . 26839 1 508 . 1 1 72 72 LEU N N 15 128.121 0.005 . 1 . 66 . . 72 LEU N . 26839 1 stop_ save_