data_30600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30600 _Entry.Title ; Solution structure of truncated peptide from PAMap53 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-15 _Entry.Accession_date 2019-04-15 _Entry.Last_release_date 2019-05-02 _Entry.Original_release_date 2019-05-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30600 stop_ 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 Y. Yuan Y. . . . 30600 2 F. Castellino F. J. . . 30600 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30600 'Plasminogen binding peptide' . 30600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30600 spectral_peak_list 1 30600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 30600 '15N chemical shifts' 50 30600 '1H chemical shifts' 313 30600 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 . . 2020-02-21 . original BMRB . 30600 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OKY . 30600 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30600 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structural model of the complex of the binding regions of human plasminogen with its M-protein receptor from Streptococcal pyogenes cells ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Yuan Y. . . . 30600 1 2 V. Ploplis V. A. . . 30600 1 3 S. Lee S. W. . . 30600 1 4 F. Castellino F. J. . . 30600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30600 _Assembly.ID 1 _Assembly.Name 'M protein' _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 . _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 entity_1 1 $entity_1 A A yes . . . . . . 30600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSVEKLTADAELQRLKNERH EEAELERLKSEAADHDKKEA ERKALEDKLADY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 85-133' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6020.605 _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 . GLY . 30600 1 2 . SER . 30600 1 3 . VAL . 30600 1 4 . GLU . 30600 1 5 . LYS . 30600 1 6 . LEU . 30600 1 7 . THR . 30600 1 8 . ALA . 30600 1 9 . ASP . 30600 1 10 . ALA . 30600 1 11 . GLU . 30600 1 12 . LEU . 30600 1 13 . GLN . 30600 1 14 . ARG . 30600 1 15 . LEU . 30600 1 16 . LYS . 30600 1 17 . ASN . 30600 1 18 . GLU . 30600 1 19 . ARG . 30600 1 20 . HIS . 30600 1 21 . GLU . 30600 1 22 . GLU . 30600 1 23 . ALA . 30600 1 24 . GLU . 30600 1 25 . LEU . 30600 1 26 . GLU . 30600 1 27 . ARG . 30600 1 28 . LEU . 30600 1 29 . LYS . 30600 1 30 . SER . 30600 1 31 . GLU . 30600 1 32 . ALA . 30600 1 33 . ALA . 30600 1 34 . ASP . 30600 1 35 . HIS . 30600 1 36 . ASP . 30600 1 37 . LYS . 30600 1 38 . LYS . 30600 1 39 . GLU . 30600 1 40 . ALA . 30600 1 41 . GLU . 30600 1 42 . ARG . 30600 1 43 . LYS . 30600 1 44 . ALA . 30600 1 45 . LEU . 30600 1 46 . GLU . 30600 1 47 . ASP . 30600 1 48 . LYS . 30600 1 49 . LEU . 30600 1 50 . ALA . 30600 1 51 . ASP . 30600 1 52 . TYR . 30600 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30600 1 . SER 2 2 30600 1 . VAL 3 3 30600 1 . GLU 4 4 30600 1 . LYS 5 5 30600 1 . LEU 6 6 30600 1 . THR 7 7 30600 1 . ALA 8 8 30600 1 . ASP 9 9 30600 1 . ALA 10 10 30600 1 . GLU 11 11 30600 1 . LEU 12 12 30600 1 . GLN 13 13 30600 1 . ARG 14 14 30600 1 . LEU 15 15 30600 1 . LYS 16 16 30600 1 . ASN 17 17 30600 1 . GLU 18 18 30600 1 . ARG 19 19 30600 1 . HIS 20 20 30600 1 . GLU 21 21 30600 1 . GLU 22 22 30600 1 . ALA 23 23 30600 1 . GLU 24 24 30600 1 . LEU 25 25 30600 1 . GLU 26 26 30600 1 . ARG 27 27 30600 1 . LEU 28 28 30600 1 . LYS 29 29 30600 1 . SER 30 30 30600 1 . GLU 31 31 30600 1 . ALA 32 32 30600 1 . ALA 33 33 30600 1 . ASP 34 34 30600 1 . HIS 35 35 30600 1 . ASP 36 36 30600 1 . LYS 37 37 30600 1 . LYS 38 38 30600 1 . GLU 39 39 30600 1 . ALA 40 40 30600 1 . GLU 41 41 30600 1 . ARG 42 42 30600 1 . LYS 43 43 30600 1 . ALA 44 44 30600 1 . LEU 45 45 30600 1 . GLU 46 46 30600 1 . ASP 47 47 30600 1 . LYS 48 48 30600 1 . LEU 49 49 30600 1 . ALA 50 50 30600 1 . ASP 51 51 30600 1 . TYR 52 52 30600 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 30600 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes . . . . . . . . . . . 'pam, emm' . 30600 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 30600 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli DH5[alpha]' . . 668369 . . . . . plasmid . . pET15b . . . 30600 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30600 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-99% 13C; U-99% 15N] Truncated peptide from PAMAP53, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 1 ug/mL sodium azide, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Truncated peptide from PAMAP53' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30600 1 2 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30600 1 3 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30600 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . ug/mL . . . . 30600 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 30600 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30600 1 pH 6.8 . pH 30600 1 pressure 1 . atm 30600 1 temperature 298 . K 30600 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30600 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30600 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30600 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30600 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30600 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30600 2 . 'data analysis' 30600 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30600 _Software.ID 3 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30600 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30600 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30600 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30600 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30600 4 . 'structure calculation' 30600 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30600 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AvanceII . 800 . . . 30600 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 30600 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 8 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30600 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30600 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 30600 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30600 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 30600 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30600 1 2 '2D NOESY' . . . 30600 1 3 '3D CBCA(CO)NH' . . . 30600 1 4 '3D C(CO)NH' . . . 30600 1 5 '3D HNCO' . . . 30600 1 6 '3D HN(CO)CA' . . . 30600 1 7 '3D HNCACB' . . . 30600 1 8 '3D HNCA' . . . 30600 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.070 0.02 0.585 2 . . . . A 1 GLY HA2 . 30600 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.080 0.02 0.283 2 . . . . A 1 GLY HA3 . 30600 1 3 . 1 . 1 1 1 GLY CA C 13 41.600 0.20 1.000 1 . . . . A 1 GLY CA . 30600 1 4 . 1 . 1 2 2 SER H H 1 8.099 0.02 1.000 1 . . . . A 2 SER H . 30600 1 5 . 1 . 1 2 2 SER HA H 1 4.460 0.02 1.000 1 . . . . A 2 SER HA . 30600 1 6 . 1 . 1 2 2 SER HB2 H 1 3.800 0.02 0.608 2 . . . . A 2 SER HB2 . 30600 1 7 . 1 . 1 2 2 SER HB3 H 1 3.800 0.02 0.842 2 . . . . A 2 SER HB3 . 30600 1 8 . 1 . 1 2 2 SER C C 13 174.706 0.20 1.000 1 . . . . A 2 SER C . 30600 1 9 . 1 . 1 2 2 SER CA C 13 58.300 0.20 1.000 1 . . . . A 2 SER CA . 30600 1 10 . 1 . 1 2 2 SER CB C 13 63.900 0.20 1.000 1 . . . . A 2 SER CB . 30600 1 11 . 1 . 1 2 2 SER N N 15 119.389 0.20 1.000 1 . . . . A 2 SER N . 30600 1 12 . 1 . 1 3 3 VAL H H 1 8.337 0.02 1.000 1 . . . . A 3 VAL H . 30600 1 13 . 1 . 1 3 3 VAL HA H 1 4.060 0.02 1.000 1 . . . . A 3 VAL HA . 30600 1 14 . 1 . 1 3 3 VAL HB H 1 2.020 0.02 1.000 1 . . . . A 3 VAL HB . 30600 1 15 . 1 . 1 3 3 VAL HG11 H 1 0.860 0.02 0.595 2 . . . . A 3 VAL HG11 . 30600 1 16 . 1 . 1 3 3 VAL HG12 H 1 0.860 0.02 0.595 2 . . . . A 3 VAL HG12 . 30600 1 17 . 1 . 1 3 3 VAL HG13 H 1 0.860 0.02 0.595 2 . . . . A 3 VAL HG13 . 30600 1 18 . 1 . 1 3 3 VAL HG21 H 1 0.860 0.02 0.659 2 . . . . A 3 VAL HG21 . 30600 1 19 . 1 . 1 3 3 VAL HG22 H 1 0.860 0.02 0.659 2 . . . . A 3 VAL HG22 . 30600 1 20 . 1 . 1 3 3 VAL HG23 H 1 0.860 0.02 0.659 2 . . . . A 3 VAL HG23 . 30600 1 21 . 1 . 1 3 3 VAL C C 13 176.328 0.20 1.000 1 . . . . A 3 VAL C . 30600 1 22 . 1 . 1 3 3 VAL CA C 13 62.700 0.20 1.000 1 . . . . A 3 VAL CA . 30600 1 23 . 1 . 1 3 3 VAL CB C 13 32.500 0.20 1.000 1 . . . . A 3 VAL CB . 30600 1 24 . 1 . 1 3 3 VAL CG1 C 13 21.100 0.20 0.443 2 . . . . A 3 VAL CG1 . 30600 1 25 . 1 . 1 3 3 VAL CG2 C 13 21.100 0.20 0.469 2 . . . . A 3 VAL CG2 . 30600 1 26 . 1 . 1 3 3 VAL N N 15 121.800 0.20 1.000 1 . . . . A 3 VAL N . 30600 1 27 . 1 . 1 4 4 GLU H H 1 8.520 0.02 1.000 1 . . . . A 4 GLU H . 30600 1 28 . 1 . 1 4 4 GLU HA H 1 4.170 0.02 1.000 1 . . . . A 4 GLU HA . 30600 1 29 . 1 . 1 4 4 GLU HB2 H 1 1.890 0.02 0.476 2 . . . . A 4 GLU HB2 . 30600 1 30 . 1 . 1 4 4 GLU HG3 H 1 2.230 0.02 0.080 2 . . . . A 4 GLU HG3 . 30600 1 31 . 1 . 1 4 4 GLU C C 13 176.472 0.20 1.000 1 . . . . A 4 GLU C . 30600 1 32 . 1 . 1 4 4 GLU CA C 13 56.900 0.20 1.000 1 . . . . A 4 GLU CA . 30600 1 33 . 1 . 1 4 4 GLU CB C 13 30.100 0.20 1.000 1 . . . . A 4 GLU CB . 30600 1 34 . 1 . 1 4 4 GLU CG C 13 36.400 0.20 1.000 1 . . . . A 4 GLU CG . 30600 1 35 . 1 . 1 4 4 GLU N N 15 124.733 0.20 1.000 1 . . . . A 4 GLU N . 30600 1 36 . 1 . 1 5 5 LYS H H 1 8.314 0.02 1.000 1 . . . . A 5 LYS H . 30600 1 37 . 1 . 1 5 5 LYS HA H 1 4.200 0.02 1.000 1 . . . . A 5 LYS HA . 30600 1 38 . 1 . 1 5 5 LYS HB2 H 1 1.730 0.02 0.476 2 . . . . A 5 LYS HB2 . 30600 1 39 . 1 . 1 5 5 LYS HB3 H 1 1.730 0.02 0.448 2 . . . . A 5 LYS HB3 . 30600 1 40 . 1 . 1 5 5 LYS HG2 H 1 1.340 0.02 0.701 2 . . . . A 5 LYS HG2 . 30600 1 41 . 1 . 1 5 5 LYS HG3 H 1 1.380 0.02 0.099 2 . . . . A 5 LYS HG3 . 30600 1 42 . 1 . 1 5 5 LYS HD2 H 1 1.690 0.02 0.058 2 . . . . A 5 LYS HD2 . 30600 1 43 . 1 . 1 5 5 LYS HD3 H 1 1.700 0.02 0.099 2 . . . . A 5 LYS HD3 . 30600 1 44 . 1 . 1 5 5 LYS C C 13 176.508 0.20 1.000 1 . . . . A 5 LYS C . 30600 1 45 . 1 . 1 5 5 LYS CA C 13 56.500 0.20 1.000 1 . . . . A 5 LYS CA . 30600 1 46 . 1 . 1 5 5 LYS CB C 13 32.900 0.20 1.000 1 . . . . A 5 LYS CB . 30600 1 47 . 1 . 1 5 5 LYS CG C 13 24.800 0.20 1.000 1 . . . . A 5 LYS CG . 30600 1 48 . 1 . 1 5 5 LYS CD C 13 29.100 0.20 1.000 1 . . . . A 5 LYS CD . 30600 1 49 . 1 . 1 5 5 LYS N N 15 122.745 0.20 1.000 1 . . . . A 5 LYS N . 30600 1 50 . 1 . 1 6 6 LEU H H 1 8.343 0.02 1.000 1 . . . . A 6 LEU H . 30600 1 51 . 1 . 1 6 6 LEU HA H 1 4.330 0.02 1.000 1 . . . . A 6 LEU HA . 30600 1 52 . 1 . 1 6 6 LEU HB2 H 1 1.630 0.02 0.503 2 . . . . A 6 LEU HB2 . 30600 1 53 . 1 . 1 6 6 LEU HB3 H 1 1.630 0.02 0.458 2 . . . . A 6 LEU HB3 . 30600 1 54 . 1 . 1 6 6 LEU HG H 1 1.530 0.02 0.471 1 . . . . A 6 LEU HG . 30600 1 55 . 1 . 1 6 6 LEU HD11 H 1 0.810 0.02 0.596 2 . . . . A 6 LEU HD11 . 30600 1 56 . 1 . 1 6 6 LEU HD12 H 1 0.810 0.02 0.596 2 . . . . A 6 LEU HD12 . 30600 1 57 . 1 . 1 6 6 LEU HD13 H 1 0.810 0.02 0.596 2 . . . . A 6 LEU HD13 . 30600 1 58 . 1 . 1 6 6 LEU HD21 H 1 0.840 0.02 0.086 2 . . . . A 6 LEU HD21 . 30600 1 59 . 1 . 1 6 6 LEU HD22 H 1 0.840 0.02 0.086 2 . . . . A 6 LEU HD22 . 30600 1 60 . 1 . 1 6 6 LEU HD23 H 1 0.840 0.02 0.086 2 . . . . A 6 LEU HD23 . 30600 1 61 . 1 . 1 6 6 LEU C C 13 178.066 0.20 1.000 1 . . . . A 6 LEU C . 30600 1 62 . 1 . 1 6 6 LEU CA C 13 55.400 0.20 1.000 1 . . . . A 6 LEU CA . 30600 1 63 . 1 . 1 6 6 LEU CB C 13 42.300 0.20 1.000 1 . . . . A 6 LEU CB . 30600 1 64 . 1 . 1 6 6 LEU CG C 13 27.100 0.20 1.000 1 . . . . A 6 LEU CG . 30600 1 65 . 1 . 1 6 6 LEU CD1 C 13 24.800 0.20 1.000 2 . . . . A 6 LEU CD1 . 30600 1 66 . 1 . 1 6 6 LEU CD2 C 13 23.400 0.20 1.000 2 . . . . A 6 LEU CD2 . 30600 1 67 . 1 . 1 6 6 LEU N N 15 123.485 0.20 1.000 1 . . . . A 6 LEU N . 30600 1 68 . 1 . 1 7 7 THR H H 1 8.053 0.02 1.000 1 . . . . A 7 THR H . 30600 1 69 . 1 . 1 7 7 THR HA H 1 4.230 0.02 0.613 1 . . . . A 7 THR HA . 30600 1 70 . 1 . 1 7 7 THR HG21 H 1 1.180 0.02 1.000 1 . . . . A 7 THR HG21 . 30600 1 71 . 1 . 1 7 7 THR HG22 H 1 1.180 0.02 1.000 1 . . . . A 7 THR HG22 . 30600 1 72 . 1 . 1 7 7 THR HG23 H 1 1.180 0.02 1.000 1 . . . . A 7 THR HG23 . 30600 1 73 . 1 . 1 7 7 THR C C 13 174.793 0.20 1.000 1 . . . . A 7 THR C . 30600 1 74 . 1 . 1 7 7 THR CA C 13 62.200 0.20 1.000 1 . . . . A 7 THR CA . 30600 1 75 . 1 . 1 7 7 THR CB C 13 70.000 0.20 1.000 1 . . . . A 7 THR CB . 30600 1 76 . 1 . 1 7 7 THR CG2 C 13 21.800 0.20 1.000 1 . . . . A 7 THR CG2 . 30600 1 77 . 1 . 1 7 7 THR N N 15 114.665 0.20 1.000 1 . . . . A 7 THR N . 30600 1 78 . 1 . 1 8 8 ALA H H 1 8.417 0.02 1.000 1 . . . . A 8 ALA H . 30600 1 79 . 1 . 1 8 8 ALA HA H 1 4.190 0.02 1.000 1 . . . . A 8 ALA HA . 30600 1 80 . 1 . 1 8 8 ALA HB1 H 1 1.360 0.02 1.000 1 . . . . A 8 ALA HB1 . 30600 1 81 . 1 . 1 8 8 ALA HB2 H 1 1.360 0.02 1.000 1 . . . . A 8 ALA HB2 . 30600 1 82 . 1 . 1 8 8 ALA HB3 H 1 1.360 0.02 1.000 1 . . . . A 8 ALA HB3 . 30600 1 83 . 1 . 1 8 8 ALA C C 13 178.705 0.20 1.000 1 . . . . A 8 ALA C . 30600 1 84 . 1 . 1 8 8 ALA CA C 13 53.600 0.20 1.000 1 . . . . A 8 ALA CA . 30600 1 85 . 1 . 1 8 8 ALA CB C 13 18.700 0.20 1.000 1 . . . . A 8 ALA CB . 30600 1 86 . 1 . 1 8 8 ALA N N 15 125.799 0.20 1.000 1 . . . . A 8 ALA N . 30600 1 87 . 1 . 1 9 9 ASP H H 1 8.374 0.02 1.000 1 . . . . A 9 ASP H . 30600 1 88 . 1 . 1 9 9 ASP HA H 1 4.400 0.02 1.000 1 . . . . A 9 ASP HA . 30600 1 89 . 1 . 1 9 9 ASP HB2 H 1 2.580 0.02 0.728 2 . . . . A 9 ASP HB2 . 30600 1 90 . 1 . 1 9 9 ASP HB3 H 1 2.580 0.02 0.767 2 . . . . A 9 ASP HB3 . 30600 1 91 . 1 . 1 9 9 ASP C C 13 177.443 0.20 1.000 1 . . . . A 9 ASP C . 30600 1 92 . 1 . 1 9 9 ASP CA C 13 56.500 0.20 1.000 1 . . . . A 9 ASP CA . 30600 1 93 . 1 . 1 9 9 ASP CB C 13 40.900 0.20 1.000 1 . . . . A 9 ASP CB . 30600 1 94 . 1 . 1 9 9 ASP N N 15 119.136 0.20 1.000 1 . . . . A 9 ASP N . 30600 1 95 . 1 . 1 10 10 ALA H H 1 8.147 0.02 1.000 1 . . . . A 10 ALA H . 30600 1 96 . 1 . 1 10 10 ALA HA H 1 4.100 0.02 1.000 1 . . . . A 10 ALA HA . 30600 1 97 . 1 . 1 10 10 ALA HB1 H 1 1.400 0.02 1.000 1 . . . . A 10 ALA HB1 . 30600 1 98 . 1 . 1 10 10 ALA HB2 H 1 1.400 0.02 1.000 1 . . . . A 10 ALA HB2 . 30600 1 99 . 1 . 1 10 10 ALA HB3 H 1 1.400 0.02 1.000 1 . . . . A 10 ALA HB3 . 30600 1 100 . 1 . 1 10 10 ALA C C 13 179.763 0.20 1.000 1 . . . . A 10 ALA C . 30600 1 101 . 1 . 1 10 10 ALA CA C 13 54.300 0.20 1.000 1 . . . . A 10 ALA CA . 30600 1 102 . 1 . 1 10 10 ALA CB C 13 18.800 0.20 1.000 1 . . . . A 10 ALA CB . 30600 1 103 . 1 . 1 10 10 ALA N N 15 123.800 0.20 1.000 1 . . . . A 10 ALA N . 30600 1 104 . 1 . 1 11 11 GLU H H 1 8.209 0.02 1.000 1 . . . . A 11 GLU H . 30600 1 105 . 1 . 1 11 11 GLU HA H 1 4.140 0.02 0.441 1 . . . . A 11 GLU HA . 30600 1 106 . 1 . 1 11 11 GLU HB2 H 1 1.980 0.02 0.427 2 . . . . A 11 GLU HB2 . 30600 1 107 . 1 . 1 11 11 GLU HB3 H 1 1.980 0.02 0.570 2 . . . . A 11 GLU HB3 . 30600 1 108 . 1 . 1 11 11 GLU HG2 H 1 2.230 0.02 0.077 2 . . . . A 11 GLU HG2 . 30600 1 109 . 1 . 1 11 11 GLU HG3 H 1 2.230 0.02 0.063 2 . . . . A 11 GLU HG3 . 30600 1 110 . 1 . 1 11 11 GLU C C 13 177.939 0.20 1.000 1 . . . . A 11 GLU C . 30600 1 111 . 1 . 1 11 11 GLU CB C 13 29.500 0.20 1.000 1 . . . . A 11 GLU CB . 30600 1 112 . 1 . 1 11 11 GLU CG C 13 36.100 0.20 1.000 1 . . . . A 11 GLU CG . 30600 1 113 . 1 . 1 11 11 GLU N N 15 119.474 0.20 1.000 1 . . . . A 11 GLU N . 30600 1 114 . 1 . 1 12 12 LEU H H 1 7.925 0.02 1.000 1 . . . . A 12 LEU H . 30600 1 115 . 1 . 1 12 12 LEU HA H 1 4.080 0.02 1.000 1 . . . . A 12 LEU HA . 30600 1 116 . 1 . 1 12 12 LEU HB2 H 1 1.710 0.02 0.386 2 . . . . A 12 LEU HB2 . 30600 1 117 . 1 . 1 12 12 LEU HB3 H 1 1.710 0.02 0.559 2 . . . . A 12 LEU HB3 . 30600 1 118 . 1 . 1 12 12 LEU HG H 1 1.550 0.02 0.527 1 . . . . A 12 LEU HG . 30600 1 119 . 1 . 1 12 12 LEU HD11 H 1 0.840 0.02 0.568 2 . . . . A 12 LEU HD11 . 30600 1 120 . 1 . 1 12 12 LEU HD12 H 1 0.840 0.02 0.568 2 . . . . A 12 LEU HD12 . 30600 1 121 . 1 . 1 12 12 LEU HD13 H 1 0.840 0.02 0.568 2 . . . . A 12 LEU HD13 . 30600 1 122 . 1 . 1 12 12 LEU HD21 H 1 0.860 0.02 0.142 2 . . . . A 12 LEU HD21 . 30600 1 123 . 1 . 1 12 12 LEU HD22 H 1 0.860 0.02 0.142 2 . . . . A 12 LEU HD22 . 30600 1 124 . 1 . 1 12 12 LEU HD23 H 1 0.860 0.02 0.142 2 . . . . A 12 LEU HD23 . 30600 1 125 . 1 . 1 12 12 LEU C C 13 179.093 0.20 1.000 1 . . . . A 12 LEU C . 30600 1 126 . 1 . 1 12 12 LEU CA C 13 57.100 0.20 1.000 1 . . . . A 12 LEU CA . 30600 1 127 . 1 . 1 12 12 LEU CB C 13 41.800 0.20 1.000 1 . . . . A 12 LEU CB . 30600 1 128 . 1 . 1 12 12 LEU CG C 13 27.000 0.20 0.407 1 . . . . A 12 LEU CG . 30600 1 129 . 1 . 1 12 12 LEU CD1 C 13 27.000 0.20 0.520 2 . . . . A 12 LEU CD1 . 30600 1 130 . 1 . 1 12 12 LEU CD2 C 13 27.000 0.20 0.417 2 . . . . A 12 LEU CD2 . 30600 1 131 . 1 . 1 12 12 LEU N N 15 120.646 0.20 1.000 1 . . . . A 12 LEU N . 30600 1 132 . 1 . 1 13 13 GLN H H 1 8.043 0.02 1.000 1 . . . . A 13 GLN H . 30600 1 133 . 1 . 1 13 13 GLN HA H 1 4.020 0.02 0.673 1 . . . . A 13 GLN HA . 30600 1 134 . 1 . 1 13 13 GLN HB2 H 1 2.020 0.02 0.599 2 . . . . A 13 GLN HB2 . 30600 1 135 . 1 . 1 13 13 GLN HB3 H 1 2.020 0.02 0.331 2 . . . . A 13 GLN HB3 . 30600 1 136 . 1 . 1 13 13 GLN HG2 H 1 2.340 0.02 0.539 2 . . . . A 13 GLN HG2 . 30600 1 137 . 1 . 1 13 13 GLN HG3 H 1 2.340 0.02 0.268 2 . . . . A 13 GLN HG3 . 30600 1 138 . 1 . 1 13 13 GLN C C 13 177.282 0.20 1.000 1 . . . . A 13 GLN C . 30600 1 139 . 1 . 1 13 13 GLN CA C 13 57.500 0.20 1.000 1 . . . . A 13 GLN CA . 30600 1 140 . 1 . 1 13 13 GLN CB C 13 28.400 0.20 1.000 1 . . . . A 13 GLN CB . 30600 1 141 . 1 . 1 13 13 GLN CG C 13 33.700 0.20 1.000 1 . . . . A 13 GLN CG . 30600 1 142 . 1 . 1 13 13 GLN N N 15 118.443 0.20 1.000 1 . . . . A 13 GLN N . 30600 1 143 . 1 . 1 14 14 ARG H H 1 7.946 0.02 1.000 1 . . . . A 14 ARG H . 30600 1 144 . 1 . 1 14 14 ARG HA H 1 4.080 0.02 0.553 1 . . . . A 14 ARG HA . 30600 1 145 . 1 . 1 14 14 ARG HB2 H 1 1.840 0.02 0.502 2 . . . . A 14 ARG HB2 . 30600 1 146 . 1 . 1 14 14 ARG HB3 H 1 1.840 0.02 0.523 2 . . . . A 14 ARG HB3 . 30600 1 147 . 1 . 1 14 14 ARG C C 13 177.825 0.20 1.000 1 . . . . A 14 ARG C . 30600 1 148 . 1 . 1 14 14 ARG CA C 13 58.300 0.20 1.000 1 . . . . A 14 ARG CA . 30600 1 149 . 1 . 1 14 14 ARG CB C 13 30.100 0.20 1.000 1 . . . . A 14 ARG CB . 30600 1 150 . 1 . 1 14 14 ARG CG C 13 27.400 0.20 1.000 1 . . . . A 14 ARG CG . 30600 1 151 . 1 . 1 14 14 ARG N N 15 120.607 0.20 1.000 1 . . . . A 14 ARG N . 30600 1 152 . 1 . 1 15 15 LEU H H 1 8.037 0.02 1.000 1 . . . . A 15 LEU H . 30600 1 153 . 1 . 1 15 15 LEU HA H 1 4.100 0.02 0.846 1 . . . . A 15 LEU HA . 30600 1 154 . 1 . 1 15 15 LEU HB2 H 1 1.510 0.02 0.481 2 . . . . A 15 LEU HB2 . 30600 1 155 . 1 . 1 15 15 LEU HB3 H 1 1.710 0.02 0.094 2 . . . . A 15 LEU HB3 . 30600 1 156 . 1 . 1 15 15 LEU HG H 1 1.690 0.02 0.376 1 . . . . A 15 LEU HG . 30600 1 157 . 1 . 1 15 15 LEU HD11 H 1 0.820 0.02 0.634 2 . . . . A 15 LEU HD11 . 30600 1 158 . 1 . 1 15 15 LEU HD12 H 1 0.820 0.02 0.634 2 . . . . A 15 LEU HD12 . 30600 1 159 . 1 . 1 15 15 LEU HD13 H 1 0.820 0.02 0.634 2 . . . . A 15 LEU HD13 . 30600 1 160 . 1 . 1 15 15 LEU HD21 H 1 0.850 0.02 0.065 2 . . . . A 15 LEU HD21 . 30600 1 161 . 1 . 1 15 15 LEU HD22 H 1 0.850 0.02 0.065 2 . . . . A 15 LEU HD22 . 30600 1 162 . 1 . 1 15 15 LEU HD23 H 1 0.850 0.02 0.065 2 . . . . A 15 LEU HD23 . 30600 1 163 . 1 . 1 15 15 LEU C C 13 178.568 0.20 1.000 1 . . . . A 15 LEU C . 30600 1 164 . 1 . 1 15 15 LEU CA C 13 56.500 0.20 1.000 1 . . . . A 15 LEU CA . 30600 1 165 . 1 . 1 15 15 LEU CB C 13 42.000 0.20 1.000 1 . . . . A 15 LEU CB . 30600 1 166 . 1 . 1 15 15 LEU CG C 13 26.800 0.20 1.000 1 . . . . A 15 LEU CG . 30600 1 167 . 1 . 1 15 15 LEU CD1 C 13 25.000 0.20 1.000 2 . . . . A 15 LEU CD1 . 30600 1 168 . 1 . 1 15 15 LEU CD2 C 13 23.400 0.20 1.000 2 . . . . A 15 LEU CD2 . 30600 1 169 . 1 . 1 15 15 LEU N N 15 120.522 0.20 1.000 1 . . . . A 15 LEU N . 30600 1 170 . 1 . 1 16 16 LYS H H 1 8.026 0.02 1.000 1 . . . . A 16 LYS H . 30600 1 171 . 1 . 1 16 16 LYS HA H 1 4.070 0.02 1.000 1 . . . . A 16 LYS HA . 30600 1 172 . 1 . 1 16 16 LYS HB2 H 1 1.780 0.02 0.442 2 . . . . A 16 LYS HB2 . 30600 1 173 . 1 . 1 16 16 LYS HB3 H 1 1.780 0.02 0.486 2 . . . . A 16 LYS HB3 . 30600 1 174 . 1 . 1 16 16 LYS HG2 H 1 1.360 0.02 0.857 2 . . . . A 16 LYS HG2 . 30600 1 175 . 1 . 1 16 16 LYS HG3 H 1 1.380 0.02 0.411 2 . . . . A 16 LYS HG3 . 30600 1 176 . 1 . 1 16 16 LYS HD2 H 1 1.780 0.02 0.481 2 . . . . A 16 LYS HD2 . 30600 1 177 . 1 . 1 16 16 LYS HD3 H 1 1.780 0.02 0.443 2 . . . . A 16 LYS HD3 . 30600 1 178 . 1 . 1 16 16 LYS C C 13 177.524 0.20 1.000 1 . . . . A 16 LYS C . 30600 1 179 . 1 . 1 16 16 LYS CA C 13 57.800 0.20 1.000 1 . . . . A 16 LYS CA . 30600 1 180 . 1 . 1 16 16 LYS CB C 13 32.600 0.20 1.000 1 . . . . A 16 LYS CB . 30600 1 181 . 1 . 1 16 16 LYS CG C 13 25.000 0.20 1.000 1 . . . . A 16 LYS CG . 30600 1 182 . 1 . 1 16 16 LYS N N 15 120.082 0.20 1.000 1 . . . . A 16 LYS N . 30600 1 183 . 1 . 1 17 17 ASN H H 1 8.228 0.02 1.000 1 . . . . A 17 ASN H . 30600 1 184 . 1 . 1 17 17 ASN HA H 1 4.570 0.02 1.000 1 . . . . A 17 ASN HA . 30600 1 185 . 1 . 1 17 17 ASN HB2 H 1 2.790 0.02 0.510 2 . . . . A 17 ASN HB2 . 30600 1 186 . 1 . 1 17 17 ASN HB3 H 1 2.790 0.02 0.646 2 . . . . A 17 ASN HB3 . 30600 1 187 . 1 . 1 17 17 ASN CA C 13 54.000 0.20 1.000 1 . . . . A 17 ASN CA . 30600 1 188 . 1 . 1 17 17 ASN CB C 13 38.700 0.20 1.000 1 . . . . A 17 ASN CB . 30600 1 189 . 1 . 1 17 17 ASN N N 15 118.679 0.20 1.000 1 . . . . A 17 ASN N . 30600 1 190 . 1 . 1 18 18 GLU H H 1 8.273 0.02 1.000 1 . . . . A 18 GLU H . 30600 1 191 . 1 . 1 18 18 GLU HA H 1 4.140 0.02 1.000 1 . . . . A 18 GLU HA . 30600 1 192 . 1 . 1 18 18 GLU HB2 H 1 1.960 0.02 0.450 2 . . . . A 18 GLU HB2 . 30600 1 193 . 1 . 1 18 18 GLU HB3 H 1 1.970 0.02 0.115 2 . . . . A 18 GLU HB3 . 30600 1 194 . 1 . 1 18 18 GLU HG2 H 1 2.280 0.02 0.682 2 . . . . A 18 GLU HG2 . 30600 1 195 . 1 . 1 18 18 GLU HG3 H 1 2.280 0.02 0.300 2 . . . . A 18 GLU HG3 . 30600 1 196 . 1 . 1 18 18 GLU C C 13 176.921 0.20 1.000 1 . . . . A 18 GLU C . 30600 1 197 . 1 . 1 18 18 GLU CA C 13 57.400 0.20 1.000 1 . . . . A 18 GLU CA . 30600 1 198 . 1 . 1 18 18 GLU CB C 13 30.100 0.20 1.000 1 . . . . A 18 GLU CB . 30600 1 199 . 1 . 1 18 18 GLU CG C 13 36.500 0.20 1.000 1 . . . . A 18 GLU CG . 30600 1 200 . 1 . 1 18 18 GLU N N 15 121.021 0.20 1.000 1 . . . . A 18 GLU N . 30600 1 201 . 1 . 1 19 19 ARG H H 1 8.212 0.02 1.000 1 . . . . A 19 ARG H . 30600 1 202 . 1 . 1 19 19 ARG HA H 1 4.220 0.02 1.000 1 . . . . A 19 ARG HA . 30600 1 203 . 1 . 1 19 19 ARG HB2 H 1 1.770 0.02 0.487 2 . . . . A 19 ARG HB2 . 30600 1 204 . 1 . 1 19 19 ARG HB3 H 1 1.770 0.02 0.481 2 . . . . A 19 ARG HB3 . 30600 1 205 . 1 . 1 19 19 ARG HG2 H 1 1.560 0.02 0.474 2 . . . . A 19 ARG HG2 . 30600 1 206 . 1 . 1 19 19 ARG HG3 H 1 1.560 0.02 0.502 2 . . . . A 19 ARG HG3 . 30600 1 207 . 1 . 1 19 19 ARG HD2 H 1 3.160 0.02 0.800 2 . . . . A 19 ARG HD2 . 30600 1 208 . 1 . 1 19 19 ARG HD3 H 1 3.160 0.02 0.273 2 . . . . A 19 ARG HD3 . 30600 1 209 . 1 . 1 19 19 ARG C C 13 176.762 0.20 1.000 1 . . . . A 19 ARG C . 30600 1 210 . 1 . 1 19 19 ARG CA C 13 56.600 0.20 1.000 1 . . . . A 19 ARG CA . 30600 1 211 . 1 . 1 19 19 ARG CB C 13 30.100 0.20 1.000 1 . . . . A 19 ARG CB . 30600 1 212 . 1 . 1 19 19 ARG CG C 13 27.100 0.20 1.000 1 . . . . A 19 ARG CG . 30600 1 213 . 1 . 1 19 19 ARG CD C 13 43.300 0.20 1.000 1 . . . . A 19 ARG CD . 30600 1 214 . 1 . 1 19 19 ARG N N 15 120.555 0.20 1.000 1 . . . . A 19 ARG N . 30600 1 215 . 1 . 1 20 20 HIS H H 1 8.397 0.02 1.000 1 . . . . A 20 HIS H . 30600 1 216 . 1 . 1 20 20 HIS HA H 1 4.540 0.02 1.000 1 . . . . A 20 HIS HA . 30600 1 217 . 1 . 1 20 20 HIS HB2 H 1 3.150 0.02 0.835 2 . . . . A 20 HIS HB2 . 30600 1 218 . 1 . 1 20 20 HIS HB3 H 1 3.150 0.02 0.476 2 . . . . A 20 HIS HB3 . 30600 1 219 . 1 . 1 20 20 HIS C C 13 175.582 0.20 1.000 1 . . . . A 20 HIS C . 30600 1 220 . 1 . 1 20 20 HIS CA C 13 56.700 0.20 1.000 1 . . . . A 20 HIS CA . 30600 1 221 . 1 . 1 20 20 HIS CB C 13 29.500 0.20 1.000 1 . . . . A 20 HIS CB . 30600 1 222 . 1 . 1 20 20 HIS N N 15 120.528 0.20 1.000 1 . . . . A 20 HIS N . 30600 1 223 . 1 . 1 21 21 GLU H H 1 8.614 0.02 1.000 1 . . . . A 21 GLU H . 30600 1 224 . 1 . 1 21 21 GLU HA H 1 4.110 0.02 1.000 1 . . . . A 21 GLU HA . 30600 1 225 . 1 . 1 21 21 GLU HB2 H 1 1.950 0.02 0.488 2 . . . . A 21 GLU HB2 . 30600 1 226 . 1 . 1 21 21 GLU HB3 H 1 1.950 0.02 0.545 2 . . . . A 21 GLU HB3 . 30600 1 227 . 1 . 1 21 21 GLU HG2 H 1 2.240 0.02 0.074 2 . . . . A 21 GLU HG2 . 30600 1 228 . 1 . 1 21 21 GLU HG3 H 1 2.240 0.02 0.219 2 . . . . A 21 GLU HG3 . 30600 1 229 . 1 . 1 21 21 GLU C C 13 177.583 0.20 1.000 1 . . . . A 21 GLU C . 30600 1 230 . 1 . 1 21 21 GLU CA C 13 57.800 0.20 1.000 1 . . . . A 21 GLU CA . 30600 1 231 . 1 . 1 21 21 GLU CB C 13 29.900 0.20 1.000 1 . . . . A 21 GLU CB . 30600 1 232 . 1 . 1 21 21 GLU CG C 13 36.400 0.20 1.000 1 . . . . A 21 GLU CG . 30600 1 233 . 1 . 1 21 21 GLU N N 15 121.597 0.20 1.000 1 . . . . A 21 GLU N . 30600 1 234 . 1 . 1 22 22 GLU H H 1 8.547 0.02 1.000 1 . . . . A 22 GLU H . 30600 1 235 . 1 . 1 22 22 GLU HA H 1 4.070 0.02 1.000 1 . . . . A 22 GLU HA . 30600 1 236 . 1 . 1 22 22 GLU HB2 H 1 1.990 0.02 0.473 2 . . . . A 22 GLU HB2 . 30600 1 237 . 1 . 1 22 22 GLU HB3 H 1 1.990 0.02 0.526 2 . . . . A 22 GLU HB3 . 30600 1 238 . 1 . 1 22 22 GLU HG2 H 1 2.250 0.02 0.478 2 . . . . A 22 GLU HG2 . 30600 1 239 . 1 . 1 22 22 GLU HG3 H 1 2.250 0.02 0.061 2 . . . . A 22 GLU HG3 . 30600 1 240 . 1 . 1 22 22 GLU C C 13 177.603 0.20 1.000 1 . . . . A 22 GLU C . 30600 1 241 . 1 . 1 22 22 GLU CA C 13 58.200 0.20 1.000 1 . . . . A 22 GLU CA . 30600 1 242 . 1 . 1 22 22 GLU CB C 13 29.900 0.20 1.000 1 . . . . A 22 GLU CB . 30600 1 243 . 1 . 1 22 22 GLU CG C 13 36.500 0.20 1.000 1 . . . . A 22 GLU CG . 30600 1 244 . 1 . 1 22 22 GLU N N 15 121.441 0.20 1.000 1 . . . . A 22 GLU N . 30600 1 245 . 1 . 1 23 23 ALA H H 1 8.260 0.02 1.000 1 . . . . A 23 ALA H . 30600 1 246 . 1 . 1 23 23 ALA HA H 1 4.160 0.02 1.000 1 . . . . A 23 ALA HA . 30600 1 247 . 1 . 1 23 23 ALA HB1 H 1 1.380 0.02 0.798 1 . . . . A 23 ALA HB1 . 30600 1 248 . 1 . 1 23 23 ALA HB2 H 1 1.380 0.02 0.798 1 . . . . A 23 ALA HB2 . 30600 1 249 . 1 . 1 23 23 ALA HB3 H 1 1.380 0.02 0.798 1 . . . . A 23 ALA HB3 . 30600 1 250 . 1 . 1 23 23 ALA C C 13 179.599 0.20 1.000 1 . . . . A 23 ALA C . 30600 1 251 . 1 . 1 23 23 ALA CA C 13 53.900 0.20 1.000 1 . . . . A 23 ALA CA . 30600 1 252 . 1 . 1 23 23 ALA CB C 13 18.500 0.20 1.000 1 . . . . A 23 ALA CB . 30600 1 253 . 1 . 1 23 23 ALA N N 15 123.378 0.20 1.000 1 . . . . A 23 ALA N . 30600 1 254 . 1 . 1 24 24 GLU H H 1 8.185 0.02 1.000 1 . . . . A 24 GLU H . 30600 1 255 . 1 . 1 24 24 GLU HA H 1 4.130 0.02 1.000 1 . . . . A 24 GLU HA . 30600 1 256 . 1 . 1 24 24 GLU HB2 H 1 1.980 0.02 0.477 2 . . . . A 24 GLU HB2 . 30600 1 257 . 1 . 1 24 24 GLU HB3 H 1 1.980 0.02 0.522 2 . . . . A 24 GLU HB3 . 30600 1 258 . 1 . 1 24 24 GLU HG2 H 1 2.160 0.02 0.476 2 . . . . A 24 GLU HG2 . 30600 1 259 . 1 . 1 24 24 GLU HG3 H 1 2.160 0.02 0.465 2 . . . . A 24 GLU HG3 . 30600 1 260 . 1 . 1 24 24 GLU CA C 13 58.000 0.20 1.000 1 . . . . A 24 GLU CA . 30600 1 261 . 1 . 1 24 24 GLU CB C 13 29.800 0.20 1.000 1 . . . . A 24 GLU CB . 30600 1 262 . 1 . 1 24 24 GLU CG C 13 36.200 0.20 1.000 1 . . . . A 24 GLU CG . 30600 1 263 . 1 . 1 24 24 GLU N N 15 119.803 0.20 1.000 1 . . . . A 24 GLU N . 30600 1 264 . 1 . 1 25 25 LEU H H 1 7.987 0.02 1.000 1 . . . . A 25 LEU H . 30600 1 265 . 1 . 1 25 25 LEU CA C 13 57.200 0.20 0.433 1 . . . . A 25 LEU CA . 30600 1 266 . 1 . 1 25 25 LEU CB C 13 41.600 0.20 0.717 1 . . . . A 25 LEU CB . 30600 1 267 . 1 . 1 25 25 LEU N N 15 120.649 0.20 1.000 1 . . . . A 25 LEU N . 30600 1 268 . 1 . 1 26 26 GLU HA H 1 4.010 0.02 1.000 1 . . . . A 26 GLU HA . 30600 1 269 . 1 . 1 26 26 GLU HB2 H 1 1.990 0.02 0.448 2 . . . . A 26 GLU HB2 . 30600 1 270 . 1 . 1 26 26 GLU HB3 H 1 1.990 0.02 0.481 2 . . . . A 26 GLU HB3 . 30600 1 271 . 1 . 1 26 26 GLU HG2 H 1 2.240 0.02 0.442 2 . . . . A 26 GLU HG2 . 30600 1 272 . 1 . 1 26 26 GLU HG3 H 1 2.240 0.02 0.488 2 . . . . A 26 GLU HG3 . 30600 1 273 . 1 . 1 26 26 GLU C C 13 178.324 0.20 1.000 1 . . . . A 26 GLU C . 30600 1 274 . 1 . 1 26 26 GLU CA C 13 58.400 0.20 1.000 1 . . . . A 26 GLU CA . 30600 1 275 . 1 . 1 26 26 GLU CB C 13 29.500 0.20 1.000 1 . . . . A 26 GLU CB . 30600 1 276 . 1 . 1 26 26 GLU CG C 13 36.200 0.20 1.000 1 . . . . A 26 GLU CG . 30600 1 277 . 1 . 1 27 27 ARG H H 1 8.031 0.02 1.000 1 . . . . A 27 ARG H . 30600 1 278 . 1 . 1 27 27 ARG HA H 1 4.090 0.02 1.000 1 . . . . A 27 ARG HA . 30600 1 279 . 1 . 1 27 27 ARG HB2 H 1 1.820 0.02 0.408 2 . . . . A 27 ARG HB2 . 30600 1 280 . 1 . 1 27 27 ARG HB3 H 1 1.820 0.02 0.545 2 . . . . A 27 ARG HB3 . 30600 1 281 . 1 . 1 27 27 ARG C C 13 178.036 0.20 1.000 1 . . . . A 27 ARG C . 30600 1 282 . 1 . 1 27 27 ARG CA C 13 58.400 0.20 1.000 1 . . . . A 27 ARG CA . 30600 1 283 . 1 . 1 27 27 ARG CB C 13 30.000 0.20 1.000 1 . . . . A 27 ARG CB . 30600 1 284 . 1 . 1 27 27 ARG CG C 13 27.300 0.20 1.000 1 . . . . A 27 ARG CG . 30600 1 285 . 1 . 1 27 27 ARG CD C 13 43.300 0.20 1.000 1 . . . . A 27 ARG CD . 30600 1 286 . 1 . 1 27 27 ARG N N 15 121.509 0.20 1.000 1 . . . . A 27 ARG N . 30600 1 287 . 1 . 1 28 28 LEU H H 1 8.144 0.02 1.000 1 . . . . A 28 LEU H . 30600 1 288 . 1 . 1 28 28 LEU HA H 1 4.080 0.02 0.330 1 . . . . A 28 LEU HA . 30600 1 289 . 1 . 1 28 28 LEU HB2 H 1 1.720 0.02 0.487 2 . . . . A 28 LEU HB2 . 30600 1 290 . 1 . 1 28 28 LEU HB3 H 1 1.720 0.02 0.495 2 . . . . A 28 LEU HB3 . 30600 1 291 . 1 . 1 28 28 LEU HG H 1 1.720 0.02 0.395 1 . . . . A 28 LEU HG . 30600 1 292 . 1 . 1 28 28 LEU HD11 H 1 0.810 0.02 0.632 2 . . . . A 28 LEU HD11 . 30600 1 293 . 1 . 1 28 28 LEU HD12 H 1 0.810 0.02 0.632 2 . . . . A 28 LEU HD12 . 30600 1 294 . 1 . 1 28 28 LEU HD13 H 1 0.810 0.02 0.632 2 . . . . A 28 LEU HD13 . 30600 1 295 . 1 . 1 28 28 LEU HD21 H 1 0.840 0.02 0.065 2 . . . . A 28 LEU HD21 . 30600 1 296 . 1 . 1 28 28 LEU HD22 H 1 0.840 0.02 0.065 2 . . . . A 28 LEU HD22 . 30600 1 297 . 1 . 1 28 28 LEU HD23 H 1 0.840 0.02 0.065 2 . . . . A 28 LEU HD23 . 30600 1 298 . 1 . 1 28 28 LEU C C 13 179.221 0.20 1.000 1 . . . . A 28 LEU C . 30600 1 299 . 1 . 1 28 28 LEU CA C 13 58.300 0.20 0.617 1 . . . . A 28 LEU CA . 30600 1 300 . 1 . 1 28 28 LEU CB C 13 41.900 0.20 1.000 1 . . . . A 28 LEU CB . 30600 1 301 . 1 . 1 28 28 LEU CG C 13 27.100 0.20 0.409 1 . . . . A 28 LEU CG . 30600 1 302 . 1 . 1 28 28 LEU CD1 C 13 26.900 0.20 0.524 2 . . . . A 28 LEU CD1 . 30600 1 303 . 1 . 1 28 28 LEU CD2 C 13 26.900 0.20 0.428 2 . . . . A 28 LEU CD2 . 30600 1 304 . 1 . 1 28 28 LEU N N 15 120.612 0.20 1.000 1 . . . . A 28 LEU N . 30600 1 305 . 1 . 1 29 29 LYS H H 1 8.063 0.02 1.000 1 . . . . A 29 LYS H . 30600 1 306 . 1 . 1 29 29 LYS HA H 1 4.100 0.02 1.000 1 . . . . A 29 LYS HA . 30600 1 307 . 1 . 1 29 29 LYS HB2 H 1 1.820 0.02 0.491 2 . . . . A 29 LYS HB2 . 30600 1 308 . 1 . 1 29 29 LYS HB3 H 1 1.820 0.02 0.436 2 . . . . A 29 LYS HB3 . 30600 1 309 . 1 . 1 29 29 LYS HG2 H 1 1.490 0.02 0.408 2 . . . . A 29 LYS HG2 . 30600 1 310 . 1 . 1 29 29 LYS HG3 H 1 1.490 0.02 0.479 2 . . . . A 29 LYS HG3 . 30600 1 311 . 1 . 1 29 29 LYS HD2 H 1 1.820 0.02 0.351 2 . . . . A 29 LYS HD2 . 30600 1 312 . 1 . 1 29 29 LYS HD3 H 1 1.820 0.02 0.406 2 . . . . A 29 LYS HD3 . 30600 1 313 . 1 . 1 29 29 LYS C C 13 178.299 0.20 1.000 1 . . . . A 29 LYS C . 30600 1 314 . 1 . 1 29 29 LYS CA C 13 58.300 0.20 1.000 1 . . . . A 29 LYS CA . 30600 1 315 . 1 . 1 29 29 LYS CB C 13 32.600 0.20 1.000 1 . . . . A 29 LYS CB . 30600 1 316 . 1 . 1 29 29 LYS CG C 13 25.100 0.20 1.000 1 . . . . A 29 LYS CG . 30600 1 317 . 1 . 1 29 29 LYS CD C 13 29.500 0.20 1.000 1 . . . . A 29 LYS CD . 30600 1 318 . 1 . 1 29 29 LYS N N 15 120.657 0.20 1.000 1 . . . . A 29 LYS N . 30600 1 319 . 1 . 1 30 30 SER H H 1 8.166 0.02 1.000 1 . . . . A 30 SER H . 30600 1 320 . 1 . 1 30 30 SER HA H 1 4.260 0.02 1.000 1 . . . . A 30 SER HA . 30600 1 321 . 1 . 1 30 30 SER HB2 H 1 3.910 0.02 0.083 2 . . . . A 30 SER HB2 . 30600 1 322 . 1 . 1 30 30 SER HB3 H 1 3.910 0.02 0.423 2 . . . . A 30 SER HB3 . 30600 1 323 . 1 . 1 30 30 SER C C 13 175.828 0.20 1.000 1 . . . . A 30 SER C . 30600 1 324 . 1 . 1 30 30 SER CA C 13 60.000 0.20 1.000 1 . . . . A 30 SER CA . 30600 1 325 . 1 . 1 30 30 SER CB C 13 63.500 0.20 1.000 1 . . . . A 30 SER CB . 30600 1 326 . 1 . 1 30 30 SER N N 15 116.423 0.20 1.000 1 . . . . A 30 SER N . 30600 1 327 . 1 . 1 31 31 GLU H H 1 8.354 0.02 1.000 1 . . . . A 31 GLU H . 30600 1 328 . 1 . 1 31 31 GLU HA H 1 4.140 0.02 1.000 1 . . . . A 31 GLU HA . 30600 1 329 . 1 . 1 31 31 GLU HB2 H 1 1.970 0.02 0.272 2 . . . . A 31 GLU HB2 . 30600 1 330 . 1 . 1 31 31 GLU HB3 H 1 1.970 0.02 0.639 2 . . . . A 31 GLU HB3 . 30600 1 331 . 1 . 1 31 31 GLU HG2 H 1 2.180 0.02 0.384 2 . . . . A 31 GLU HG2 . 30600 1 332 . 1 . 1 31 31 GLU HG3 H 1 2.180 0.02 0.495 2 . . . . A 31 GLU HG3 . 30600 1 333 . 1 . 1 31 31 GLU C C 13 177.662 0.20 1.000 1 . . . . A 31 GLU C . 30600 1 334 . 1 . 1 31 31 GLU CA C 13 57.900 0.20 1.000 1 . . . . A 31 GLU CA . 30600 1 335 . 1 . 1 31 31 GLU CB C 13 29.800 0.20 1.000 1 . . . . A 31 GLU CB . 30600 1 336 . 1 . 1 31 31 GLU CG C 13 36.500 0.20 1.000 1 . . . . A 31 GLU CG . 30600 1 337 . 1 . 1 31 31 GLU N N 15 122.538 0.20 1.000 1 . . . . A 31 GLU N . 30600 1 338 . 1 . 1 32 32 ALA H H 1 8.067 0.02 1.000 1 . . . . A 32 ALA H . 30600 1 339 . 1 . 1 32 32 ALA HA H 1 4.170 0.02 1.000 1 . . . . A 32 ALA HA . 30600 1 340 . 1 . 1 32 32 ALA HB1 H 1 1.390 0.02 1.000 1 . . . . A 32 ALA HB1 . 30600 1 341 . 1 . 1 32 32 ALA HB2 H 1 1.390 0.02 1.000 1 . . . . A 32 ALA HB2 . 30600 1 342 . 1 . 1 32 32 ALA HB3 H 1 1.390 0.02 1.000 1 . . . . A 32 ALA HB3 . 30600 1 343 . 1 . 1 32 32 ALA C C 13 178.529 0.20 1.000 1 . . . . A 32 ALA C . 30600 1 344 . 1 . 1 32 32 ALA CA C 13 53.600 0.20 1.000 1 . . . . A 32 ALA CA . 30600 1 345 . 1 . 1 32 32 ALA CB C 13 18.600 0.20 1.000 1 . . . . A 32 ALA CB . 30600 1 346 . 1 . 1 32 32 ALA N N 15 123.472 0.20 1.000 1 . . . . A 32 ALA N . 30600 1 347 . 1 . 1 33 33 ALA H H 1 8.056 0.02 1.000 1 . . . . A 33 ALA H . 30600 1 348 . 1 . 1 33 33 ALA HA H 1 4.180 0.02 1.000 1 . . . . A 33 ALA HA . 30600 1 349 . 1 . 1 33 33 ALA HB1 H 1 1.390 0.02 0.837 1 . . . . A 33 ALA HB1 . 30600 1 350 . 1 . 1 33 33 ALA HB2 H 1 1.390 0.02 0.837 1 . . . . A 33 ALA HB2 . 30600 1 351 . 1 . 1 33 33 ALA HB3 H 1 1.390 0.02 0.837 1 . . . . A 33 ALA HB3 . 30600 1 352 . 1 . 1 33 33 ALA C C 13 178.883 0.20 1.000 1 . . . . A 33 ALA C . 30600 1 353 . 1 . 1 33 33 ALA CA C 13 53.600 0.20 1.000 1 . . . . A 33 ALA CA . 30600 1 354 . 1 . 1 33 33 ALA CB C 13 18.700 0.20 1.000 1 . . . . A 33 ALA CB . 30600 1 355 . 1 . 1 33 33 ALA N N 15 121.892 0.20 1.000 1 . . . . A 33 ALA N . 30600 1 356 . 1 . 1 34 34 ASP H H 1 8.143 0.02 1.000 1 . . . . A 34 ASP H . 30600 1 357 . 1 . 1 34 34 ASP HA H 1 4.470 0.02 1.000 1 . . . . A 34 ASP HA . 30600 1 358 . 1 . 1 34 34 ASP HB2 H 1 2.630 0.02 0.846 2 . . . . A 34 ASP HB2 . 30600 1 359 . 1 . 1 34 34 ASP HB3 H 1 2.630 0.02 0.305 2 . . . . A 34 ASP HB3 . 30600 1 360 . 1 . 1 34 34 ASP C C 13 177.190 0.20 1.000 1 . . . . A 34 ASP C . 30600 1 361 . 1 . 1 34 34 ASP CA C 13 54.300 0.20 0.845 1 . . . . A 34 ASP CA . 30600 1 362 . 1 . 1 34 34 ASP CB C 13 41.000 0.20 1.000 1 . . . . A 34 ASP CB . 30600 1 363 . 1 . 1 34 34 ASP N N 15 118.926 0.20 1.000 1 . . . . A 34 ASP N . 30600 1 364 . 1 . 1 35 35 HIS H H 1 8.215 0.02 1.000 1 . . . . A 35 HIS H . 30600 1 365 . 1 . 1 35 35 HIS HA H 1 4.350 0.02 1.000 1 . . . . A 35 HIS HA . 30600 1 366 . 1 . 1 35 35 HIS HB2 H 1 3.220 0.02 0.583 2 . . . . A 35 HIS HB2 . 30600 1 367 . 1 . 1 35 35 HIS HB3 H 1 3.220 0.02 0.805 2 . . . . A 35 HIS HB3 . 30600 1 368 . 1 . 1 35 35 HIS C C 13 176.073 0.20 1.000 1 . . . . A 35 HIS C . 30600 1 369 . 1 . 1 35 35 HIS CA C 13 57.900 0.20 1.000 1 . . . . A 35 HIS CA . 30600 1 370 . 1 . 1 35 35 HIS CB C 13 29.200 0.20 1.000 1 . . . . A 35 HIS CB . 30600 1 371 . 1 . 1 35 35 HIS N N 15 119.072 0.20 1.000 1 . . . . A 35 HIS N . 30600 1 372 . 1 . 1 36 36 ASP H H 1 8.430 0.02 1.000 1 . . . . A 36 ASP H . 30600 1 373 . 1 . 1 36 36 ASP HA H 1 4.390 0.02 1.000 1 . . . . A 36 ASP HA . 30600 1 374 . 1 . 1 36 36 ASP HB2 H 1 2.660 0.02 0.057 2 . . . . A 36 ASP HB2 . 30600 1 375 . 1 . 1 36 36 ASP HB3 H 1 2.660 0.02 0.403 2 . . . . A 36 ASP HB3 . 30600 1 376 . 1 . 1 36 36 ASP C C 13 177.653 0.20 1.000 1 . . . . A 36 ASP C . 30600 1 377 . 1 . 1 36 36 ASP CA C 13 55.900 0.20 1.000 1 . . . . A 36 ASP CA . 30600 1 378 . 1 . 1 36 36 ASP CB C 13 40.500 0.20 1.000 1 . . . . A 36 ASP CB . 30600 1 379 . 1 . 1 36 36 ASP N N 15 120.315 0.20 1.000 1 . . . . A 36 ASP N . 30600 1 380 . 1 . 1 37 37 LYS H H 1 8.115 0.02 1.000 1 . . . . A 37 LYS H . 30600 1 381 . 1 . 1 37 37 LYS HA H 1 4.110 0.02 0.879 1 . . . . A 37 LYS HA . 30600 1 382 . 1 . 1 37 37 LYS HB2 H 1 1.840 0.02 0.246 2 . . . . A 37 LYS HB2 . 30600 1 383 . 1 . 1 37 37 LYS HB3 H 1 1.840 0.02 0.144 2 . . . . A 37 LYS HB3 . 30600 1 384 . 1 . 1 37 37 LYS HG2 H 1 1.380 0.02 0.501 2 . . . . A 37 LYS HG2 . 30600 1 385 . 1 . 1 37 37 LYS HG3 H 1 1.380 0.02 0.465 2 . . . . A 37 LYS HG3 . 30600 1 386 . 1 . 1 37 37 LYS HD2 H 1 1.820 0.02 0.304 2 . . . . A 37 LYS HD2 . 30600 1 387 . 1 . 1 37 37 LYS HD3 H 1 1.820 0.02 0.356 2 . . . . A 37 LYS HD3 . 30600 1 388 . 1 . 1 37 37 LYS C C 13 177.872 0.20 1.000 1 . . . . A 37 LYS C . 30600 1 389 . 1 . 1 37 37 LYS CA C 13 58.100 0.20 1.000 1 . . . . A 37 LYS CA . 30600 1 390 . 1 . 1 37 37 LYS CB C 13 32.500 0.20 1.000 1 . . . . A 37 LYS CB . 30600 1 391 . 1 . 1 37 37 LYS CG C 13 24.900 0.20 1.000 1 . . . . A 37 LYS CG . 30600 1 392 . 1 . 1 37 37 LYS N N 15 122.201 0.20 1.000 1 . . . . A 37 LYS N . 30600 1 393 . 1 . 1 38 38 LYS H H 1 8.181 0.02 1.000 1 . . . . A 38 LYS H . 30600 1 394 . 1 . 1 38 38 LYS HA H 1 4.080 0.02 0.699 1 . . . . A 38 LYS HA . 30600 1 395 . 1 . 1 38 38 LYS HB2 H 1 1.770 0.02 0.477 2 . . . . A 38 LYS HB2 . 30600 1 396 . 1 . 1 38 38 LYS HB3 H 1 1.770 0.02 0.478 2 . . . . A 38 LYS HB3 . 30600 1 397 . 1 . 1 38 38 LYS HG2 H 1 1.420 0.02 0.136 2 . . . . A 38 LYS HG2 . 30600 1 398 . 1 . 1 38 38 LYS HG3 H 1 1.420 0.02 0.057 2 . . . . A 38 LYS HG3 . 30600 1 399 . 1 . 1 38 38 LYS HD2 H 1 1.770 0.02 0.483 2 . . . . A 38 LYS HD2 . 30600 1 400 . 1 . 1 38 38 LYS HD3 H 1 1.770 0.02 0.458 2 . . . . A 38 LYS HD3 . 30600 1 401 . 1 . 1 38 38 LYS HE2 H 1 2.790 0.02 0.715 2 . . . . A 38 LYS HE2 . 30600 1 402 . 1 . 1 38 38 LYS HE3 H 1 2.790 0.02 0.259 2 . . . . A 38 LYS HE3 . 30600 1 403 . 1 . 1 38 38 LYS CA C 13 57.900 0.20 1.000 1 . . . . A 38 LYS CA . 30600 1 404 . 1 . 1 38 38 LYS CB C 13 32.300 0.20 1.000 1 . . . . A 38 LYS CB . 30600 1 405 . 1 . 1 38 38 LYS CG C 13 25.200 0.20 1.000 1 . . . . A 38 LYS CG . 30600 1 406 . 1 . 1 38 38 LYS N N 15 120.768 0.20 1.000 1 . . . . A 38 LYS N . 30600 1 407 . 1 . 1 39 39 GLU H H 1 8.273 0.02 1.000 1 . . . . A 39 GLU H . 30600 1 408 . 1 . 1 39 39 GLU HA H 1 4.080 0.02 1.000 1 . . . . A 39 GLU HA . 30600 1 409 . 1 . 1 39 39 GLU HB2 H 1 1.910 0.02 0.482 2 . . . . A 39 GLU HB2 . 30600 1 410 . 1 . 1 39 39 GLU HB3 H 1 1.910 0.02 0.523 2 . . . . A 39 GLU HB3 . 30600 1 411 . 1 . 1 39 39 GLU HG2 H 1 2.130 0.02 0.478 2 . . . . A 39 GLU HG2 . 30600 1 412 . 1 . 1 39 39 GLU HG3 H 1 2.130 0.02 0.469 2 . . . . A 39 GLU HG3 . 30600 1 413 . 1 . 1 39 39 GLU C C 13 177.671 0.20 1.000 1 . . . . A 39 GLU C . 30600 1 414 . 1 . 1 39 39 GLU CA C 13 57.900 0.20 1.000 1 . . . . A 39 GLU CA . 30600 1 415 . 1 . 1 39 39 GLU CB C 13 29.800 0.20 1.000 1 . . . . A 39 GLU CB . 30600 1 416 . 1 . 1 39 39 GLU CG C 13 36.100 0.20 1.000 1 . . . . A 39 GLU CG . 30600 1 417 . 1 . 1 39 39 GLU N N 15 121.000 0.20 1.000 1 . . . . A 39 GLU N . 30600 1 418 . 1 . 1 40 40 ALA H H 1 8.111 0.02 1.000 1 . . . . A 40 ALA H . 30600 1 419 . 1 . 1 40 40 ALA HA H 1 4.080 0.02 1.000 1 . . . . A 40 ALA HA . 30600 1 420 . 1 . 1 40 40 ALA HB1 H 1 1.380 0.02 0.843 1 . . . . A 40 ALA HB1 . 30600 1 421 . 1 . 1 40 40 ALA HB2 H 1 1.380 0.02 0.843 1 . . . . A 40 ALA HB2 . 30600 1 422 . 1 . 1 40 40 ALA HB3 H 1 1.380 0.02 0.843 1 . . . . A 40 ALA HB3 . 30600 1 423 . 1 . 1 40 40 ALA C C 13 179.745 0.20 1.000 1 . . . . A 40 ALA C . 30600 1 424 . 1 . 1 40 40 ALA CA C 13 54.000 0.20 1.000 1 . . . . A 40 ALA CA . 30600 1 425 . 1 . 1 40 40 ALA CB C 13 18.400 0.20 1.000 1 . . . . A 40 ALA CB . 30600 1 426 . 1 . 1 40 40 ALA N N 15 123.123 0.20 1.000 1 . . . . A 40 ALA N . 30600 1 427 . 1 . 1 41 41 GLU H H 1 8.143 0.02 1.000 1 . . . . A 41 GLU H . 30600 1 428 . 1 . 1 41 41 GLU HA H 1 4.040 0.02 0.779 1 . . . . A 41 GLU HA . 30600 1 429 . 1 . 1 41 41 GLU HB2 H 1 1.980 0.02 0.214 2 . . . . A 41 GLU HB2 . 30600 1 430 . 1 . 1 41 41 GLU HB3 H 1 1.980 0.02 0.404 2 . . . . A 41 GLU HB3 . 30600 1 431 . 1 . 1 41 41 GLU HG2 H 1 2.160 0.02 0.283 2 . . . . A 41 GLU HG2 . 30600 1 432 . 1 . 1 41 41 GLU HG3 H 1 2.160 0.02 0.464 2 . . . . A 41 GLU HG3 . 30600 1 433 . 1 . 1 41 41 GLU C C 13 177.790 0.20 1.000 1 . . . . A 41 GLU C . 30600 1 434 . 1 . 1 41 41 GLU CA C 13 57.800 0.20 1.000 1 . . . . A 41 GLU CA . 30600 1 435 . 1 . 1 41 41 GLU CB C 13 30.000 0.20 1.000 1 . . . . A 41 GLU CB . 30600 1 436 . 1 . 1 41 41 GLU CG C 13 36.600 0.20 1.000 1 . . . . A 41 GLU CG . 30600 1 437 . 1 . 1 41 41 GLU N N 15 119.359 0.20 1.000 1 . . . . A 41 GLU N . 30600 1 438 . 1 . 1 42 42 ARG H H 1 8.059 0.02 1.000 1 . . . . A 42 ARG H . 30600 1 439 . 1 . 1 42 42 ARG HA H 1 4.080 0.02 1.000 1 . . . . A 42 ARG HA . 30600 1 440 . 1 . 1 42 42 ARG HB2 H 1 1.800 0.02 0.471 2 . . . . A 42 ARG HB2 . 30600 1 441 . 1 . 1 42 42 ARG HB3 H 1 1.800 0.02 0.488 2 . . . . A 42 ARG HB3 . 30600 1 442 . 1 . 1 42 42 ARG HG2 H 1 1.540 0.02 0.485 2 . . . . A 42 ARG HG2 . 30600 1 443 . 1 . 1 42 42 ARG HG3 H 1 1.540 0.02 0.500 2 . . . . A 42 ARG HG3 . 30600 1 444 . 1 . 1 42 42 ARG C C 13 177.808 0.20 1.000 1 . . . . A 42 ARG C . 30600 1 445 . 1 . 1 42 42 ARG CA C 13 58.100 0.20 1.000 1 . . . . A 42 ARG CA . 30600 1 446 . 1 . 1 42 42 ARG CB C 13 30.200 0.20 1.000 1 . . . . A 42 ARG CB . 30600 1 447 . 1 . 1 42 42 ARG CG C 13 27.200 0.20 1.000 1 . . . . A 42 ARG CG . 30600 1 448 . 1 . 1 42 42 ARG CD C 13 43.300 0.20 1.000 1 . . . . A 42 ARG CD . 30600 1 449 . 1 . 1 42 42 ARG N N 15 121.211 0.20 1.000 1 . . . . A 42 ARG N . 30600 1 450 . 1 . 1 43 43 LYS H H 1 8.224 0.02 1.000 1 . . . . A 43 LYS H . 30600 1 451 . 1 . 1 43 43 LYS HA H 1 4.060 0.02 1.000 1 . . . . A 43 LYS HA . 30600 1 452 . 1 . 1 43 43 LYS HB2 H 1 1.760 0.02 0.479 2 . . . . A 43 LYS HB2 . 30600 1 453 . 1 . 1 43 43 LYS HB3 H 1 1.760 0.02 0.472 2 . . . . A 43 LYS HB3 . 30600 1 454 . 1 . 1 43 43 LYS HG2 H 1 1.420 0.02 0.189 2 . . . . A 43 LYS HG2 . 30600 1 455 . 1 . 1 43 43 LYS HG3 H 1 1.420 0.02 0.103 2 . . . . A 43 LYS HG3 . 30600 1 456 . 1 . 1 43 43 LYS HD2 H 1 1.760 0.02 0.466 2 . . . . A 43 LYS HD2 . 30600 1 457 . 1 . 1 43 43 LYS HD3 H 1 1.760 0.02 0.490 2 . . . . A 43 LYS HD3 . 30600 1 458 . 1 . 1 43 43 LYS C C 13 177.347 0.20 1.000 1 . . . . A 43 LYS C . 30600 1 459 . 1 . 1 43 43 LYS CA C 13 57.700 0.20 1.000 1 . . . . A 43 LYS CA . 30600 1 460 . 1 . 1 43 43 LYS CB C 13 32.600 0.20 1.000 1 . . . . A 43 LYS CB . 30600 1 461 . 1 . 1 43 43 LYS CG C 13 24.900 0.20 1.000 1 . . . . A 43 LYS CG . 30600 1 462 . 1 . 1 43 43 LYS CD C 13 29.000 0.20 1.000 1 . . . . A 43 LYS CD . 30600 1 463 . 1 . 1 43 43 LYS N N 15 121.192 0.20 1.000 1 . . . . A 43 LYS N . 30600 1 464 . 1 . 1 44 44 ALA H H 1 8.005 0.02 1.000 1 . . . . A 44 ALA H . 30600 1 465 . 1 . 1 44 44 ALA HA H 1 4.160 0.02 1.000 1 . . . . A 44 ALA HA . 30600 1 466 . 1 . 1 44 44 ALA HB1 H 1 1.360 0.02 1.000 1 . . . . A 44 ALA HB1 . 30600 1 467 . 1 . 1 44 44 ALA HB2 H 1 1.360 0.02 1.000 1 . . . . A 44 ALA HB2 . 30600 1 468 . 1 . 1 44 44 ALA HB3 H 1 1.360 0.02 1.000 1 . . . . A 44 ALA HB3 . 30600 1 469 . 1 . 1 44 44 ALA C C 13 178.819 0.20 1.000 1 . . . . A 44 ALA C . 30600 1 470 . 1 . 1 44 44 ALA CA C 13 53.500 0.20 1.000 1 . . . . A 44 ALA CA . 30600 1 471 . 1 . 1 44 44 ALA CB C 13 18.500 0.20 1.000 1 . . . . A 44 ALA CB . 30600 1 472 . 1 . 1 44 44 ALA N N 15 122.591 0.20 1.000 1 . . . . A 44 ALA N . 30600 1 473 . 1 . 1 45 45 LEU H H 1 7.859 0.02 1.000 1 . . . . A 45 LEU H . 30600 1 474 . 1 . 1 45 45 LEU HA H 1 4.180 0.02 1.000 1 . . . . A 45 LEU HA . 30600 1 475 . 1 . 1 45 45 LEU HB2 H 1 1.670 0.02 0.407 2 . . . . A 45 LEU HB2 . 30600 1 476 . 1 . 1 45 45 LEU HB3 H 1 1.670 0.02 0.542 2 . . . . A 45 LEU HB3 . 30600 1 477 . 1 . 1 45 45 LEU HG H 1 1.570 0.02 0.493 1 . . . . A 45 LEU HG . 30600 1 478 . 1 . 1 45 45 LEU HD11 H 1 0.820 0.02 0.607 2 . . . . A 45 LEU HD11 . 30600 1 479 . 1 . 1 45 45 LEU HD12 H 1 0.820 0.02 0.607 2 . . . . A 45 LEU HD12 . 30600 1 480 . 1 . 1 45 45 LEU HD13 H 1 0.820 0.02 0.607 2 . . . . A 45 LEU HD13 . 30600 1 481 . 1 . 1 45 45 LEU HD21 H 1 0.850 0.02 0.084 2 . . . . A 45 LEU HD21 . 30600 1 482 . 1 . 1 45 45 LEU HD22 H 1 0.850 0.02 0.084 2 . . . . A 45 LEU HD22 . 30600 1 483 . 1 . 1 45 45 LEU HD23 H 1 0.850 0.02 0.084 2 . . . . A 45 LEU HD23 . 30600 1 484 . 1 . 1 45 45 LEU C C 13 178.216 0.20 1.000 1 . . . . A 45 LEU C . 30600 1 485 . 1 . 1 45 45 LEU CA C 13 56.000 0.20 1.000 1 . . . . A 45 LEU CA . 30600 1 486 . 1 . 1 45 45 LEU CB C 13 42.300 0.20 1.000 1 . . . . A 45 LEU CB . 30600 1 487 . 1 . 1 45 45 LEU CG C 13 27.000 0.20 1.000 1 . . . . A 45 LEU CG . 30600 1 488 . 1 . 1 45 45 LEU CD1 C 13 24.800 0.20 0.891 2 . . . . A 45 LEU CD1 . 30600 1 489 . 1 . 1 45 45 LEU CD2 C 13 24.800 0.20 0.077 2 . . . . A 45 LEU CD2 . 30600 1 490 . 1 . 1 45 45 LEU N N 15 119.609 0.20 1.000 1 . . . . A 45 LEU N . 30600 1 491 . 1 . 1 46 46 GLU H H 1 8.131 0.02 1.000 1 . . . . A 46 GLU H . 30600 1 492 . 1 . 1 46 46 GLU HA H 1 4.100 0.02 1.000 1 . . . . A 46 GLU HA . 30600 1 493 . 1 . 1 46 46 GLU HB2 H 1 1.970 0.02 0.410 2 . . . . A 46 GLU HB2 . 30600 1 494 . 1 . 1 46 46 GLU HB3 H 1 1.970 0.02 0.593 2 . . . . A 46 GLU HB3 . 30600 1 495 . 1 . 1 46 46 GLU HG2 H 1 2.220 0.02 0.430 2 . . . . A 46 GLU HG2 . 30600 1 496 . 1 . 1 46 46 GLU HG3 H 1 2.240 0.02 0.217 2 . . . . A 46 GLU HG3 . 30600 1 497 . 1 . 1 46 46 GLU C C 13 177.045 0.20 1.000 1 . . . . A 46 GLU C . 30600 1 498 . 1 . 1 46 46 GLU CA C 13 57.400 0.20 1.000 1 . . . . A 46 GLU CA . 30600 1 499 . 1 . 1 46 46 GLU CB C 13 30.100 0.20 1.000 1 . . . . A 46 GLU CB . 30600 1 500 . 1 . 1 46 46 GLU CG C 13 36.500 0.20 0.846 1 . . . . A 46 GLU CG . 30600 1 501 . 1 . 1 46 46 GLU N N 15 120.151 0.20 1.000 1 . . . . A 46 GLU N . 30600 1 502 . 1 . 1 47 47 ASP H H 1 8.244 0.02 1.000 1 . . . . A 47 ASP H . 30600 1 503 . 1 . 1 47 47 ASP HA H 1 4.490 0.02 1.000 1 . . . . A 47 ASP HA . 30600 1 504 . 1 . 1 47 47 ASP HB2 H 1 2.590 0.02 0.877 2 . . . . A 47 ASP HB2 . 30600 1 505 . 1 . 1 47 47 ASP HB3 H 1 2.590 0.02 0.486 2 . . . . A 47 ASP HB3 . 30600 1 506 . 1 . 1 47 47 ASP C C 13 176.449 0.20 1.000 1 . . . . A 47 ASP C . 30600 1 507 . 1 . 1 47 47 ASP CA C 13 58.000 0.20 1.000 1 . . . . A 47 ASP CA . 30600 1 508 . 1 . 1 47 47 ASP CB C 13 40.900 0.20 1.000 1 . . . . A 47 ASP CB . 30600 1 509 . 1 . 1 47 47 ASP N N 15 120.624 0.20 1.000 1 . . . . A 47 ASP N . 30600 1 510 . 1 . 1 48 48 LYS H H 1 7.993 0.02 1.000 1 . . . . A 48 LYS H . 30600 1 511 . 1 . 1 48 48 LYS HA H 1 4.200 0.02 1.000 1 . . . . A 48 LYS HA . 30600 1 512 . 1 . 1 48 48 LYS HB2 H 1 1.770 0.02 0.469 2 . . . . A 48 LYS HB2 . 30600 1 513 . 1 . 1 48 48 LYS HB3 H 1 1.770 0.02 0.476 2 . . . . A 48 LYS HB3 . 30600 1 514 . 1 . 1 48 48 LYS HG2 H 1 1.390 0.02 0.375 2 . . . . A 48 LYS HG2 . 30600 1 515 . 1 . 1 48 48 LYS HG3 H 1 1.390 0.02 0.067 2 . . . . A 48 LYS HG3 . 30600 1 516 . 1 . 1 48 48 LYS HD2 H 1 1.770 0.02 0.485 2 . . . . A 48 LYS HD2 . 30600 1 517 . 1 . 1 48 48 LYS HD3 H 1 1.770 0.02 0.308 2 . . . . A 48 LYS HD3 . 30600 1 518 . 1 . 1 48 48 LYS C C 13 176.686 0.20 1.000 1 . . . . A 48 LYS C . 30600 1 519 . 1 . 1 48 48 LYS CA C 13 56.400 0.20 1.000 1 . . . . A 48 LYS CA . 30600 1 520 . 1 . 1 48 48 LYS CB C 13 32.700 0.20 1.000 1 . . . . A 48 LYS CB . 30600 1 521 . 1 . 1 48 48 LYS CG C 13 24.500 0.20 1.000 1 . . . . A 48 LYS CG . 30600 1 522 . 1 . 1 48 48 LYS CD C 13 29.100 0.20 1.000 1 . . . . A 48 LYS CD . 30600 1 523 . 1 . 1 48 48 LYS N N 15 120.914 0.20 1.000 1 . . . . A 48 LYS N . 30600 1 524 . 1 . 1 49 49 LEU H H 1 8.167 0.02 1.000 1 . . . . A 49 LEU H . 30600 1 525 . 1 . 1 49 49 LEU HA H 1 4.210 0.02 1.000 1 . . . . A 49 LEU HA . 30600 1 526 . 1 . 1 49 49 LEU HB2 H 1 1.600 0.02 0.531 2 . . . . A 49 LEU HB2 . 30600 1 527 . 1 . 1 49 49 LEU HB3 H 1 1.600 0.02 0.412 2 . . . . A 49 LEU HB3 . 30600 1 528 . 1 . 1 49 49 LEU HG H 1 1.500 0.02 0.470 1 . . . . A 49 LEU HG . 30600 1 529 . 1 . 1 49 49 LEU HD11 H 1 0.810 0.02 0.599 2 . . . . A 49 LEU HD11 . 30600 1 530 . 1 . 1 49 49 LEU HD12 H 1 0.810 0.02 0.599 2 . . . . A 49 LEU HD12 . 30600 1 531 . 1 . 1 49 49 LEU HD13 H 1 0.810 0.02 0.599 2 . . . . A 49 LEU HD13 . 30600 1 532 . 1 . 1 49 49 LEU HD21 H 1 0.840 0.02 0.084 2 . . . . A 49 LEU HD21 . 30600 1 533 . 1 . 1 49 49 LEU HD22 H 1 0.840 0.02 0.084 2 . . . . A 49 LEU HD22 . 30600 1 534 . 1 . 1 49 49 LEU HD23 H 1 0.840 0.02 0.084 2 . . . . A 49 LEU HD23 . 30600 1 535 . 1 . 1 49 49 LEU C C 13 177.133 0.20 1.000 1 . . . . A 49 LEU C . 30600 1 536 . 1 . 1 49 49 LEU CA C 13 55.200 0.20 1.000 1 . . . . A 49 LEU CA . 30600 1 537 . 1 . 1 49 49 LEU CB C 13 42.200 0.20 1.000 1 . . . . A 49 LEU CB . 30600 1 538 . 1 . 1 49 49 LEU CG C 13 26.800 0.20 1.000 1 . . . . A 49 LEU CG . 30600 1 539 . 1 . 1 49 49 LEU CD1 C 13 24.800 0.20 1.000 2 . . . . A 49 LEU CD1 . 30600 1 540 . 1 . 1 49 49 LEU CD2 C 13 23.300 0.20 1.000 2 . . . . A 49 LEU CD2 . 30600 1 541 . 1 . 1 49 49 LEU N N 15 122.743 0.20 1.000 1 . . . . A 49 LEU N . 30600 1 542 . 1 . 1 50 50 ALA H H 1 8.047 0.02 1.000 1 . . . . A 50 ALA H . 30600 1 543 . 1 . 1 50 50 ALA HA H 1 4.190 0.02 1.000 1 . . . . A 50 ALA HA . 30600 1 544 . 1 . 1 50 50 ALA HB1 H 1 1.240 0.02 1.000 1 . . . . A 50 ALA HB1 . 30600 1 545 . 1 . 1 50 50 ALA HB2 H 1 1.240 0.02 1.000 1 . . . . A 50 ALA HB2 . 30600 1 546 . 1 . 1 50 50 ALA HB3 H 1 1.240 0.02 1.000 1 . . . . A 50 ALA HB3 . 30600 1 547 . 1 . 1 50 50 ALA CA C 13 52.200 0.20 1.000 1 . . . . A 50 ALA CA . 30600 1 548 . 1 . 1 50 50 ALA CB C 13 19.200 0.20 1.000 1 . . . . A 50 ALA CB . 30600 1 549 . 1 . 1 50 50 ALA N N 15 123.972 0.20 1.000 1 . . . . A 50 ALA N . 30600 1 550 . 1 . 1 51 51 ASP H H 1 8.099 0.02 1.000 1 . . . . A 51 ASP H . 30600 1 551 . 1 . 1 51 51 ASP HA H 1 4.470 0.02 1.000 1 . . . . A 51 ASP HA . 30600 1 552 . 1 . 1 51 51 ASP HB2 H 1 2.420 0.02 1.000 2 . . . . A 51 ASP HB2 . 30600 1 553 . 1 . 1 51 51 ASP HB3 H 1 2.420 0.02 1.000 2 . . . . A 51 ASP HB3 . 30600 1 554 . 1 . 1 51 51 ASP C C 13 174.788 0.20 1.000 1 . . . . A 51 ASP C . 30600 1 555 . 1 . 1 51 51 ASP CA C 13 54.900 0.20 0.660 1 . . . . A 51 ASP CA . 30600 1 556 . 1 . 1 51 51 ASP CB C 13 41.200 0.20 1.000 1 . . . . A 51 ASP CB . 30600 1 557 . 1 . 1 51 51 ASP N N 15 119.708 0.20 1.000 1 . . . . A 51 ASP N . 30600 1 558 . 1 . 1 52 52 TYR H H 1 7.495 0.02 1.000 1 . . . . A 52 TYR H . 30600 1 559 . 1 . 1 52 52 TYR C C 13 180.300 0.20 1.000 1 . . . . A 52 TYR C . 30600 1 560 . 1 . 1 52 52 TYR CA C 13 59.060 0.20 1.000 1 . . . . A 52 TYR CA . 30600 1 561 . 1 . 1 52 52 TYR N N 15 124.396 0.20 1.000 1 . . . . A 52 TYR N . 30600 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30600 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # PEAKLIST_VERSION 1.1 # PEAKLIST_DIMENSION 2 # 2016-09-19T13:30:49 yyuan1 # DU=C:/Bruker/TopSpin3.5pl5/examdata, USER=yyuan1@ESC302642, NAME=VEK50-RH2-DL, EXPNO=2, PROCNO=1 # Manually picked peaks # F2# F1# F2[ppm] F1[ppm] Intensity Annotation 0 391.8 603.8 8.1663 116.4279 3495648.62 1 413.0 664.5 8.0522 114.6492 4519495.38 2 348.8 463.9 8.3973 120.5268 1497842.08 3 382.7 513.6 8.2153 119.0701 2058899.34 4 380.6 528.5 8.2262 118.6356 2814368.43 5 342.8 471.2 8.4297 120.3135 3215270.99 6 308.5 427.5 8.6137 121.5953 3376861.41 7 449.6 498.8 7.8557 119.5058 3615717.77 8 396.0 518.6 8.1435 118.9243 3834219.27 9 388.9 490.9 8.1816 119.7378 3834225.44 10 360.0 419.9 8.3370 121.8170 3858353.30 11 388.4 488.7 8.1845 119.8015 3871862.09 12 404.3 502.8 8.0992 119.3869 3879385.65 13 411.0 459.5 8.0629 120.6552 3882345.35 14 396.1 503.8 8.1433 119.3574 3962756.58 15 353.9 514.9 8.3700 119.0345 4043531.57 16 401.3 406.8 8.1154 122.1997 4123917.30 17 320.8 432.8 8.5474 121.4395 4201974.58 18 396.0 461.1 8.1436 120.6103 4205161.28 19 448.9 495.3 7.8594 119.6071 4213495.12 20 381.0 441.3 8.2241 121.1908 4215135.46 21 356.8 395.4 8.3543 122.5364 4237832.79 22 383.2 463.0 8.2123 120.5538 4267494.83 23 417.1 430.9 8.0303 121.4959 4298075.30 24 418.0 478.5 8.0253 120.0991 4321956.44 25 412.2 416.2 8.0564 121.9254 4343774.68 26 374.3 366.7 8.2602 123.3768 4363658.90 27 389.1 455.8 8.1808 120.7664 4399829.92 28 412.0 440.0 8.0578 121.2292 4412700.46 29 398.9 478.8 8.1280 120.0924 4425842.52 30 374.7 369.4 8.2580 123.2967 4437361.60 31 345.2 284.0 8.4166 125.7981 4445682.82 32 410.2 363.5 8.0673 123.4707 4522697.59 33 432.8 461.2 7.9461 120.6053 4569283.40 34 414.8 535.1 8.0429 118.4409 4571144.22 35 421.9 393.1 8.0048 122.6017 4576049.20 36 415.9 464.1 8.0367 120.5207 4691753.15 37 402.0 375.4 8.1113 123.1215 4713412.13 38 353.1 511.4 8.3740 119.1342 4831570.65 39 436.7 459.9 7.9252 120.6446 4853987.52 40 364.1 387.4 8.3149 122.7703 4898121.87 41 383.9 499.9 8.2089 119.4720 4938755.19 42 377.8 461.6 8.2417 120.5944 4964751.72 43 377.2 460.0 8.2444 120.6428 5102808.30 44 424.1 451.5 7.9927 120.8923 5168005.03 45 395.6 353.4 8.1456 123.7645 5311649.77 46 358.9 363.0 8.3430 123.4839 5660818.53 47 325.9 320.5 8.5202 124.7311 5815637.79 48 391.6 388.4 8.1671 122.7413 5890284.30 49 516.8 331.9 7.4947 124.3944 6280152.49 50 404.1 491.2 8.0999 119.7278 6682237.56 51 414.1 346.4 8.0467 123.9710 6801004.56 52 424.7 455.6 7.9896 120.7697 6818660.06 53 371.8 447.1 8.2737 121.0187 6841324.20 54 490.8 739.1 7.6343 112.4640 5338190.50 55 516.0 732.1 7.4990 112.6679 5131119.00 56 629.7 732.1 6.8884 112.6679 3916320.12 57 621.1 738.4 6.9346 112.4838 4018346.06 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 11 ppm . . . 4.7 . . 30600 1 2 . . N 15 N . . 30 ppm . . . 119 . . 30600 1 stop_ save_