data_52171 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52171 _Entry.Title ; Sipa assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-13 _Entry.Accession_date 2023-10-13 _Entry.Last_release_date 2023-10-13 _Entry.Original_release_date 2023-10-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assignment of the regulatory factor SipA' _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 'Jose Luis' Neira . . . 0000-0002-4933-0428 52171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 210 52171 '15N chemical shifts' 77 52171 '1H chemical shifts' 506 52171 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 . . 2024-02-26 . original BMRB . 52171 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52171 _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 ; Structure and dynamics of the regulatory factor SipA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jose Luis' Neira . . . . 52171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52171 _Assembly.ID 1 _Assembly.Name 'Regulatory factor SipA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Regulatory factor SipA' 1 $entity_1 . . yes native no no . . . 52171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDFAIGDRVRLAAQPPYLKS ADPLPMLRPPDLLAVGEQGT ITGLRPGGYWVVLFDRGSFL LDTQFLSKVESGASSSEG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binding protein to NblS' 52171 1 stop_ 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 . MET . 52171 1 2 . ASP . 52171 1 3 . PHE . 52171 1 4 . ALA . 52171 1 5 . ILE . 52171 1 6 . GLY . 52171 1 7 . ASP . 52171 1 8 . ARG . 52171 1 9 . VAL . 52171 1 10 . ARG . 52171 1 11 . LEU . 52171 1 12 . ALA . 52171 1 13 . ALA . 52171 1 14 . GLN . 52171 1 15 . PRO . 52171 1 16 . PRO . 52171 1 17 . TYR . 52171 1 18 . LEU . 52171 1 19 . LYS . 52171 1 20 . SER . 52171 1 21 . ALA . 52171 1 22 . ASP . 52171 1 23 . PRO . 52171 1 24 . LEU . 52171 1 25 . PRO . 52171 1 26 . MET . 52171 1 27 . LEU . 52171 1 28 . ARG . 52171 1 29 . PRO . 52171 1 30 . PRO . 52171 1 31 . ASP . 52171 1 32 . LEU . 52171 1 33 . LEU . 52171 1 34 . ALA . 52171 1 35 . VAL . 52171 1 36 . GLY . 52171 1 37 . GLU . 52171 1 38 . GLN . 52171 1 39 . GLY . 52171 1 40 . THR . 52171 1 41 . ILE . 52171 1 42 . THR . 52171 1 43 . GLY . 52171 1 44 . LEU . 52171 1 45 . ARG . 52171 1 46 . PRO . 52171 1 47 . GLY . 52171 1 48 . GLY . 52171 1 49 . TYR . 52171 1 50 . TRP . 52171 1 51 . VAL . 52171 1 52 . VAL . 52171 1 53 . LEU . 52171 1 54 . PHE . 52171 1 55 . ASP . 52171 1 56 . ARG . 52171 1 57 . GLY . 52171 1 58 . SER . 52171 1 59 . PHE . 52171 1 60 . LEU . 52171 1 61 . LEU . 52171 1 62 . ASP . 52171 1 63 . THR . 52171 1 64 . GLN . 52171 1 65 . PHE . 52171 1 66 . LEU . 52171 1 67 . SER . 52171 1 68 . LYS . 52171 1 69 . VAL . 52171 1 70 . GLU . 52171 1 71 . SER . 52171 1 72 . GLY . 52171 1 73 . ALA . 52171 1 74 . SER . 52171 1 75 . SER . 52171 1 76 . SER . 52171 1 77 . GLU . 52171 1 78 . GLY . 52171 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52171 1 . ASP 2 2 52171 1 . PHE 3 3 52171 1 . ALA 4 4 52171 1 . ILE 5 5 52171 1 . GLY 6 6 52171 1 . ASP 7 7 52171 1 . ARG 8 8 52171 1 . VAL 9 9 52171 1 . ARG 10 10 52171 1 . LEU 11 11 52171 1 . ALA 12 12 52171 1 . ALA 13 13 52171 1 . GLN 14 14 52171 1 . PRO 15 15 52171 1 . PRO 16 16 52171 1 . TYR 17 17 52171 1 . LEU 18 18 52171 1 . LYS 19 19 52171 1 . SER 20 20 52171 1 . ALA 21 21 52171 1 . ASP 22 22 52171 1 . PRO 23 23 52171 1 . LEU 24 24 52171 1 . PRO 25 25 52171 1 . MET 26 26 52171 1 . LEU 27 27 52171 1 . ARG 28 28 52171 1 . PRO 29 29 52171 1 . PRO 30 30 52171 1 . ASP 31 31 52171 1 . LEU 32 32 52171 1 . LEU 33 33 52171 1 . ALA 34 34 52171 1 . VAL 35 35 52171 1 . GLY 36 36 52171 1 . GLU 37 37 52171 1 . GLN 38 38 52171 1 . GLY 39 39 52171 1 . THR 40 40 52171 1 . ILE 41 41 52171 1 . THR 42 42 52171 1 . GLY 43 43 52171 1 . LEU 44 44 52171 1 . ARG 45 45 52171 1 . PRO 46 46 52171 1 . GLY 47 47 52171 1 . GLY 48 48 52171 1 . TYR 49 49 52171 1 . TRP 50 50 52171 1 . VAL 51 51 52171 1 . VAL 52 52 52171 1 . LEU 53 53 52171 1 . PHE 54 54 52171 1 . ASP 55 55 52171 1 . ARG 56 56 52171 1 . GLY 57 57 52171 1 . SER 58 58 52171 1 . PHE 59 59 52171 1 . LEU 60 60 52171 1 . LEU 61 61 52171 1 . ASP 62 62 52171 1 . THR 63 63 52171 1 . GLN 64 64 52171 1 . PHE 65 65 52171 1 . LEU 66 66 52171 1 . SER 67 67 52171 1 . LYS 68 68 52171 1 . VAL 69 69 52171 1 . GLU 70 70 52171 1 . SER 71 71 52171 1 . GLY 72 72 52171 1 . ALA 73 73 52171 1 . SER 74 74 52171 1 . SER 75 75 52171 1 . SER 76 76 52171 1 . GLU 77 77 52171 1 . GLY 78 78 52171 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52171 _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 . 32046 organism . 'Synechococcus elongatus' 'Synechococcus elongatus' . . Bacteria . Synechococcus elongatus 'PCC 7942' . . . . . . . . . . . . 52171 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52171 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pPROEX-HTa . . . 52171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52171 _Sample.ID 1 _Sample.Name SipA_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Regulatory factor SipA' 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 52171 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52171 _Sample.ID 2 _Sample.Name SipA_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Regulatory factor SipA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2.5 . . mM . . . . 52171 2 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 52171 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample homonuclear' _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' 0.050 . M 52171 1 pH 5.5 . pH 52171 1 pressure 1 . atm 52171 1 temperature 298 . K 52171 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52171 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Sample double labelled' _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' 0.050 . M 52171 2 pH 5.5 . pH 52171 2 pressure 1 . atm 52171 2 temperature 298 . K 52171 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52171 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52171 1 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 52171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52171 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 4 '3D HNCO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 5 '3D CBCACONH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 6 '3D HNCA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 7 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 8 '3D H(CCO)NH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 1 9 '3D 1H-15N NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52171 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 52171 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Sipa _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 0.00 na indirect 0.251449530 . . . . . 52171 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 52171 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52171 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 52171 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SipA _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-1H TOCSY' . . . 52171 1 3 '3D CBCA(CO)NH' . . . 52171 1 4 '3D HNCO' . . . 52171 1 6 '3D HNCA' . . . 52171 1 7 '3D HNCACB' . . . 52171 1 8 '3D H(CCO)NH' . . . 52171 1 9 '3D 1H-15N NOESY' . . . 52171 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52171 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 MET H H 1 8.40 0.01 . 1 . . . . . 1 MET H . 52171 1 2 . 1 . 1 1 1 MET HA H 1 4.04 0.01 . 1 . . . . . 1 MET HA . 52171 1 3 . 1 . 1 1 1 MET HB2 H 1 2.12 0.01 . 2 . . . . . 1 MET HB2 . 52171 1 4 . 1 . 1 1 1 MET HB3 H 1 2.21 0.01 . 2 . . . . . 1 MET HB3 . 52171 1 5 . 1 . 1 1 1 MET HG2 H 1 2.46 0.01 . 2 . . . . . 1 MET HG2 . 52171 1 6 . 1 . 1 1 1 MET HG3 H 1 2.76 0.01 . 2 . . . . . 1 MET HG3 . 52171 1 7 . 1 . 1 1 1 MET C C 13 175.52 0.01 . 1 . . . . . 1 MET C . 52171 1 8 . 1 . 1 1 1 MET CA C 13 54.55 0.01 . 1 . . . . . 1 MET CA . 52171 1 9 . 1 . 1 1 1 MET CB C 13 32.15 0.01 . 1 . . . . . 1 MET CB . 52171 1 10 . 1 . 1 1 1 MET N N 15 116.60 0.01 . 1 . . . . . 1 MET N . 52171 1 11 . 1 . 1 2 2 ASP H H 1 7.90 0.01 . 1 . . . . . 2 ASP H . 52171 1 12 . 1 . 1 2 2 ASP HA H 1 4.56 0.01 . 1 . . . . . 2 ASP HA . 52171 1 13 . 1 . 1 2 2 ASP HB2 H 1 2.80 0.01 . 2 . . . . . 2 ASP HB2 . 52171 1 14 . 1 . 1 2 2 ASP HB3 H 1 2.91 0.01 . 2 . . . . . 2 ASP HB3 . 52171 1 15 . 1 . 1 2 2 ASP C C 13 174.69 0.01 . 1 . . . . . 2 ASP C . 52171 1 16 . 1 . 1 2 2 ASP CA C 13 54.48 0.01 . 1 . . . . . 2 ASP CA . 52171 1 17 . 1 . 1 2 2 ASP CB C 13 41.05 0.01 . 1 . . . . . 2 ASP CB . 52171 1 18 . 1 . 1 2 2 ASP N N 15 120.62 0.01 . 1 . . . . . 2 ASP N . 52171 1 19 . 1 . 1 3 3 PHE H H 1 7.39 0.01 . 1 . . . . . 3 PHE H . 52171 1 20 . 1 . 1 3 3 PHE HA H 1 4.39 0.01 . 1 . . . . . 3 PHE HA . 52171 1 21 . 1 . 1 3 3 PHE HB2 H 1 2.27 0.01 . 2 . . . . . 3 PHE HB2 . 52171 1 22 . 1 . 1 3 3 PHE HB3 H 1 3.17 0.01 . 2 . . . . . 3 PHE HB3 . 52171 1 23 . 1 . 1 3 3 PHE HD1 H 1 6.85 0.01 . 3 . . . . . 3 PHE HD1 . 52171 1 24 . 1 . 1 3 3 PHE HE1 H 1 7.02 0.01 . 3 . . . . . 3 PHE HE1 . 52171 1 25 . 1 . 1 3 3 PHE HZ H 1 7.40 0.01 . 1 . . . . . 3 PHE HZ . 52171 1 26 . 1 . 1 3 3 PHE C C 13 173.37 0.01 . 1 . . . . . 3 PHE C . 52171 1 27 . 1 . 1 3 3 PHE CA C 13 56.26 0.01 . 1 . . . . . 3 PHE CA . 52171 1 28 . 1 . 1 3 3 PHE CB C 13 41.05 0.01 . 1 . . . . . 3 PHE CB . 52171 1 29 . 1 . 1 3 3 PHE N N 15 117.74 0.01 . 1 . . . . . 3 PHE N . 52171 1 30 . 1 . 1 4 4 ALA H H 1 8.58 0.01 . 1 . . . . . 4 ALA H . 52171 1 31 . 1 . 1 4 4 ALA HA H 1 4.31 0.01 . 1 . . . . . 4 ALA HA . 52171 1 32 . 1 . 1 4 4 ALA HB1 H 1 1.32 0.01 . 1 . . . . . 4 ALA MB . 52171 1 33 . 1 . 1 4 4 ALA HB2 H 1 1.32 0.01 . 1 . . . . . 4 ALA MB . 52171 1 34 . 1 . 1 4 4 ALA HB3 H 1 1.32 0.01 . 1 . . . . . 4 ALA MB . 52171 1 35 . 1 . 1 4 4 ALA C C 13 176.40 0.01 . 1 . . . . . 4 ALA C . 52171 1 36 . 1 . 1 4 4 ALA CA C 13 50.07 0.01 . 1 . . . . . 4 ALA CA . 52171 1 37 . 1 . 1 4 4 ALA CB C 13 22.05 0.01 . 1 . . . . . 4 ALA CB . 52171 1 38 . 1 . 1 4 4 ALA N N 15 122.80 0.01 . 1 . . . . . 4 ALA N . 52171 1 39 . 1 . 1 5 5 ILE H H 1 8.41 0.01 . 1 . . . . . 5 ILE H . 52171 1 40 . 1 . 1 5 5 ILE HA H 1 3.45 0.01 . 1 . . . . . 5 ILE HA . 52171 1 41 . 1 . 1 5 5 ILE HB H 1 1.81 0.01 . 1 . . . . . 5 ILE HB . 52171 1 42 . 1 . 1 5 5 ILE HG12 H 1 1.23 0.01 . 2 . . . . . 5 ILE HG12 . 52171 1 43 . 1 . 1 5 5 ILE HG13 H 1 1.35 0.01 . 2 . . . . . 5 ILE HG13 . 52171 1 44 . 1 . 1 5 5 ILE HG21 H 1 0.15 0.01 . 1 . . . . . 5 ILE MG . 52171 1 45 . 1 . 1 5 5 ILE HG22 H 1 0.15 0.01 . 1 . . . . . 5 ILE MG . 52171 1 46 . 1 . 1 5 5 ILE HG23 H 1 0.15 0.01 . 1 . . . . . 5 ILE MG . 52171 1 47 . 1 . 1 5 5 ILE HD11 H 1 0.89 0.01 . 1 . . . . . 5 ILE MD . 52171 1 48 . 1 . 1 5 5 ILE HD12 H 1 0.89 0.01 . 1 . . . . . 5 ILE MD . 52171 1 49 . 1 . 1 5 5 ILE HD13 H 1 0.89 0.01 . 1 . . . . . 5 ILE MD . 52171 1 50 . 1 . 1 5 5 ILE C C 13 177.22 0.01 . 1 . . . . . 5 ILE C . 52171 1 51 . 1 . 1 5 5 ILE CA C 13 63.96 0.01 . 1 . . . . . 5 ILE CA . 52171 1 52 . 1 . 1 5 5 ILE CB C 13 36.45 0.01 . 1 . . . . . 5 ILE CB . 52171 1 53 . 1 . 1 5 5 ILE N N 15 119.40 0.01 . 1 . . . . . 5 ILE N . 52171 1 54 . 1 . 1 6 6 GLY H H 1 8.90 0.01 . 1 . . . . . 6 GLY H . 52171 1 55 . 1 . 1 6 6 GLY HA2 H 1 3.56 0.01 . 2 . . . . . 6 GLY HA2 . 52171 1 56 . 1 . 1 6 6 GLY HA3 H 1 4.43 0.01 . 2 . . . . . 6 GLY HA3 . 52171 1 57 . 1 . 1 6 6 GLY C C 13 174.38 0.01 . 1 . . . . . 6 GLY C . 52171 1 58 . 1 . 1 6 6 GLY CA C 13 44.41 0.01 . 1 . . . . . 6 GLY CA . 52171 1 59 . 1 . 1 6 6 GLY N N 15 117.32 0.01 . 1 . . . . . 6 GLY N . 52171 1 60 . 1 . 1 7 7 ASP H H 1 8.15 0.01 . 1 . . . . . 7 ASP H . 52171 1 61 . 1 . 1 7 7 ASP HA H 1 4.54 0.01 . 1 . . . . . 7 ASP HA . 52171 1 62 . 1 . 1 7 7 ASP HB2 H 1 2.42 0.01 . 2 . . . . . 7 ASP HB2 . 52171 1 63 . 1 . 1 7 7 ASP HB3 H 1 2.78 0.01 . 2 . . . . . 7 ASP HB3 . 52171 1 64 . 1 . 1 7 7 ASP C C 13 173.31 0.01 . 1 . . . . . 7 ASP C . 52171 1 65 . 1 . 1 7 7 ASP CA C 13 55.38 0.01 . 1 . . . . . 7 ASP CA . 52171 1 66 . 1 . 1 7 7 ASP CB C 13 41.05 0.01 . 1 . . . . . 7 ASP CB . 52171 1 67 . 1 . 1 7 7 ASP N N 15 121.20 0.01 . 1 . . . . . 7 ASP N . 52171 1 68 . 1 . 1 8 8 ARG H H 1 8.60 0.01 . 1 . . . . . 8 ARG H . 52171 1 69 . 1 . 1 8 8 ARG HA H 1 5.01 0.01 . 1 . . . . . 8 ARG HA . 52171 1 70 . 1 . 1 8 8 ARG HB2 H 1 1.82 0.01 . 2 . . . . . 8 ARG HB2 . 52171 1 71 . 1 . 1 8 8 ARG HB3 H 1 1.89 0.01 . 2 . . . . . 8 ARG HB3 . 52171 1 72 . 1 . 1 8 8 ARG HG2 H 1 1.33 0.01 . 2 . . . . . 8 ARG HG2 . 52171 1 73 . 1 . 1 8 8 ARG HG3 H 1 1.71 0.01 . 2 . . . . . 8 ARG HG3 . 52171 1 74 . 1 . 1 8 8 ARG HD2 H 1 2.81 0.01 . 2 . . . . . 8 ARG HD2 . 52171 1 75 . 1 . 1 8 8 ARG HD3 H 1 3.86 0.01 . 2 . . . . . 8 ARG HD3 . 52171 1 76 . 1 . 1 8 8 ARG C C 13 176.02 0.01 . 1 . . . . . 8 ARG C . 52171 1 77 . 1 . 1 8 8 ARG CA C 13 54.49 0.01 . 1 . . . . . 8 ARG CA . 52171 1 78 . 1 . 1 8 8 ARG CB C 13 30.45 0.01 . 1 . . . . . 8 ARG CB . 52171 1 79 . 1 . 1 8 8 ARG N N 15 121.83 0.01 . 1 . . . . . 8 ARG N . 52171 1 80 . 1 . 1 9 9 VAL H H 1 8.87 0.01 . 1 . . . . . 9 VAL H . 52171 1 81 . 1 . 1 9 9 VAL HA H 1 5.25 0.01 . 1 . . . . . 9 VAL HA . 52171 1 82 . 1 . 1 9 9 VAL HB H 1 1.93 0.01 . 1 . . . . . 9 VAL HB . 52171 1 83 . 1 . 1 9 9 VAL HG11 H 1 0.41 0.01 . 2 . . . . . 9 VAL MG1 . 52171 1 84 . 1 . 1 9 9 VAL HG12 H 1 0.41 0.01 . 2 . . . . . 9 VAL MG1 . 52171 1 85 . 1 . 1 9 9 VAL HG13 H 1 0.41 0.01 . 2 . . . . . 9 VAL MG1 . 52171 1 86 . 1 . 1 9 9 VAL HG21 H 1 0.79 0.01 . 2 . . . . . 9 VAL MG2 . 52171 1 87 . 1 . 1 9 9 VAL HG22 H 1 0.79 0.01 . 2 . . . . . 9 VAL MG2 . 52171 1 88 . 1 . 1 9 9 VAL HG23 H 1 0.79 0.01 . 2 . . . . . 9 VAL MG2 . 52171 1 89 . 1 . 1 9 9 VAL C C 13 173.50 0.01 . 1 . . . . . 9 VAL C . 52171 1 90 . 1 . 1 9 9 VAL CA C 13 58.47 0.01 . 1 . . . . . 9 VAL CA . 52171 1 91 . 1 . 1 9 9 VAL CB C 13 36.25 0.01 . 1 . . . . . 9 VAL CB . 52171 1 92 . 1 . 1 9 9 VAL N N 15 116.82 0.01 . 1 . . . . . 9 VAL N . 52171 1 93 . 1 . 1 10 10 ARG H H 1 9.17 0.01 . 1 . . . . . 10 ARG H . 52171 1 94 . 1 . 1 10 10 ARG HA H 1 5.42 0.01 . 1 . . . . . 10 ARG HA . 52171 1 95 . 1 . 1 10 10 ARG HB2 H 1 1.20 0.01 . 2 . . . . . 10 ARG HB2 . 52171 1 96 . 1 . 1 10 10 ARG HB3 H 1 1.93 0.01 . 2 . . . . . 10 ARG HB3 . 52171 1 97 . 1 . 1 10 10 ARG HG2 H 1 1.46 0.01 . 2 . . . . . 10 ARG HG2 . 52171 1 98 . 1 . 1 10 10 ARG HG3 H 1 1.52 0.01 . 2 . . . . . 10 ARG HG3 . 52171 1 99 . 1 . 1 10 10 ARG HD2 H 1 3.18 0.01 . 2 . . . . . 10 ARG HD2 . 52171 1 100 . 1 . 1 10 10 ARG C C 13 175.52 0.01 . 1 . . . . . 10 ARG C . 52171 1 101 . 1 . 1 10 10 ARG CA C 13 52.81 0.01 . 1 . . . . . 10 ARG CA . 52171 1 102 . 1 . 1 10 10 ARG CB C 13 33.95 0.01 . 1 . . . . . 10 ARG CB . 52171 1 103 . 1 . 1 10 10 ARG N N 15 117.12 0.01 . 1 . . . . . 10 ARG N . 52171 1 104 . 1 . 1 11 11 LEU H H 1 8.51 0.01 . 1 . . . . . 11 LEU H . 52171 1 105 . 1 . 1 11 11 LEU HA H 1 4.80 0.01 . 1 . . . . . 11 LEU HA . 52171 1 106 . 1 . 1 11 11 LEU HB2 H 1 1.92 0.01 . 2 . . . . . 11 LEU HB2 . 52171 1 107 . 1 . 1 11 11 LEU HB3 H 1 2.14 0.01 . 2 . . . . . 11 LEU HB3 . 52171 1 108 . 1 . 1 11 11 LEU HG H 1 1.53 0.01 . 1 . . . . . 11 LEU HG . 52171 1 109 . 1 . 1 11 11 LEU HD11 H 1 0.54 0.01 . 2 . . . . . 11 LEU MD1 . 52171 1 110 . 1 . 1 11 11 LEU HD12 H 1 0.54 0.01 . 2 . . . . . 11 LEU MD1 . 52171 1 111 . 1 . 1 11 11 LEU HD13 H 1 0.54 0.01 . 2 . . . . . 11 LEU MD1 . 52171 1 112 . 1 . 1 11 11 LEU HD21 H 1 1.08 0.01 . 2 . . . . . 11 LEU MD2 . 52171 1 113 . 1 . 1 11 11 LEU HD22 H 1 1.08 0.01 . 2 . . . . . 11 LEU MD2 . 52171 1 114 . 1 . 1 11 11 LEU HD23 H 1 1.08 0.01 . 2 . . . . . 11 LEU MD2 . 52171 1 115 . 1 . 1 11 11 LEU C C 13 176.35 0.01 . 1 . . . . . 11 LEU C . 52171 1 116 . 1 . 1 11 11 LEU CA C 13 55.07 0.01 . 1 . . . . . 11 LEU CA . 52171 1 117 . 1 . 1 11 11 LEU CB C 13 41.66 0.01 . 1 . . . . . 11 LEU CB . 52171 1 118 . 1 . 1 12 12 ALA H H 1 9.38 0.01 . 1 . . . . . 12 ALA H . 52171 1 119 . 1 . 1 12 12 ALA HA H 1 4.34 0.01 . 1 . . . . . 12 ALA HA . 52171 1 120 . 1 . 1 12 12 ALA HB1 H 1 1.30 0.01 . 1 . . . . . 12 ALA MB . 52171 1 121 . 1 . 1 12 12 ALA HB2 H 1 1.30 0.01 . 1 . . . . . 12 ALA MB . 52171 1 122 . 1 . 1 12 12 ALA HB3 H 1 1.30 0.01 . 1 . . . . . 12 ALA MB . 52171 1 123 . 1 . 1 12 12 ALA C C 13 176.59 0.01 . 1 . . . . . 12 ALA C . 52171 1 124 . 1 . 1 12 12 ALA CA C 13 52.98 0.01 . 1 . . . . . 12 ALA CA . 52171 1 125 . 1 . 1 12 12 ALA CB C 13 20.35 0.01 . 1 . . . . . 12 ALA CB . 52171 1 126 . 1 . 1 12 12 ALA N N 15 133.84 0.01 . 1 . . . . . 12 ALA N . 52171 1 127 . 1 . 1 13 13 ALA H H 1 7.84 0.01 . 1 . . . . . 13 ALA H . 52171 1 128 . 1 . 1 13 13 ALA HA H 1 4.40 0.01 . 1 . . . . . 13 ALA HA . 52171 1 129 . 1 . 1 13 13 ALA HB1 H 1 1.51 0.01 . 1 . . . . . 13 ALA MB . 52171 1 130 . 1 . 1 13 13 ALA HB2 H 1 1.51 0.01 . 1 . . . . . 13 ALA MB . 52171 1 131 . 1 . 1 13 13 ALA HB3 H 1 1.51 0.01 . 1 . . . . . 13 ALA MB . 52171 1 132 . 1 . 1 13 13 ALA C C 13 173.87 0.01 . 1 . . . . . 13 ALA C . 52171 1 133 . 1 . 1 13 13 ALA CA C 13 50.67 0.01 . 1 . . . . . 13 ALA CA . 52171 1 134 . 1 . 1 13 13 ALA CB C 13 21.55 0.01 . 1 . . . . . 13 ALA CB . 52171 1 135 . 1 . 1 13 13 ALA N N 15 117.61 0.01 . 1 . . . . . 13 ALA N . 52171 1 136 . 1 . 1 14 14 GLN H H 1 8.53 0.01 . 1 . . . . . 14 GLN H . 52171 1 137 . 1 . 1 14 14 GLN HA H 1 4.57 0.01 . 1 . . . . . 14 GLN HA . 52171 1 138 . 1 . 1 14 14 GLN HB2 H 1 1.92 0.01 . 2 . . . . . 14 GLN HB2 . 52171 1 139 . 1 . 1 14 14 GLN HB3 H 1 2.13 0.01 . 2 . . . . . 14 GLN HB3 . 52171 1 140 . 1 . 1 14 14 GLN HG2 H 1 2.23 0.01 . 2 . . . . . 14 GLN HG2 . 52171 1 141 . 1 . 1 14 14 GLN HG3 H 1 2.77 0.01 . 2 . . . . . 14 GLN HG3 . 52171 1 142 . 1 . 1 14 14 GLN HE21 H 1 6.92 0.01 . 2 . . . . . 14 GLN HE21 . 52171 1 143 . 1 . 1 14 14 GLN HE22 H 1 7.58 0.01 . 2 . . . . . 14 GLN HE22 . 52171 1 144 . 1 . 1 14 14 GLN CA C 13 53.25 0.01 . 1 . . . . . 14 GLN CA . 52171 1 145 . 1 . 1 14 14 GLN CB C 13 29.35 0.01 . 1 . . . . . 14 GLN CB . 52171 1 146 . 1 . 1 14 14 GLN N N 15 119.12 0.01 . 1 . . . . . 14 GLN N . 52171 1 147 . 1 . 1 15 15 PRO HA H 1 4.00 0.01 . 1 . . . . . 15 PRO HA . 52171 1 148 . 1 . 1 15 15 PRO HB2 H 1 1.57 0.01 . 2 . . . . . 15 PRO HB2 . 52171 1 149 . 1 . 1 15 15 PRO HB3 H 1 1.79 0.01 . 2 . . . . . 15 PRO HB3 . 52171 1 150 . 1 . 1 15 15 PRO HG2 H 1 2.30 0.01 . 2 . . . . . 15 PRO HG2 . 52171 1 151 . 1 . 1 15 15 PRO HG3 H 1 2.76 0.01 . 2 . . . . . 15 PRO HG3 . 52171 1 152 . 1 . 1 15 15 PRO HD2 H 1 3.32 0.01 . 2 . . . . . 15 PRO HD2 . 52171 1 153 . 1 . 1 15 15 PRO HD3 H 1 3.79 0.01 . 2 . . . . . 15 PRO HD3 . 52171 1 154 . 1 . 1 15 15 PRO N N 15 140.4 0.01 . 1 . . . . . 15 PRO N . 52171 1 155 . 1 . 1 16 16 PRO HA H 1 4.24 0.01 . 1 . . . . . 16 PRO HA . 52171 1 156 . 1 . 1 16 16 PRO HB2 H 1 1.82 0.01 . 2 . . . . . 16 PRO HB2 . 52171 1 157 . 1 . 1 16 16 PRO HB3 H 1 1.89 0.01 . 2 . . . . . 16 PRO HB3 . 52171 1 158 . 1 . 1 16 16 PRO HG2 H 1 2.13 0.01 . 2 . . . . . 16 PRO HG2 . 52171 1 159 . 1 . 1 16 16 PRO HG3 H 1 2.28 0.01 . 2 . . . . . 16 PRO HG3 . 52171 1 160 . 1 . 1 16 16 PRO HD2 H 1 3.42 0.01 . 2 . . . . . 16 PRO HD2 . 52171 1 161 . 1 . 1 16 16 PRO HD3 H 1 3.63 0.01 . 2 . . . . . 16 PRO HD3 . 52171 1 162 . 1 . 1 16 16 PRO C C 13 175.57 0.01 . 1 . . . . . 16 PRO C . 52171 1 163 . 1 . 1 16 16 PRO CA C 13 64.05 0.01 . 1 . . . . . 16 PRO CA . 52171 1 164 . 1 . 1 16 16 PRO CB C 13 31.15 0.01 . 1 . . . . . 16 PRO CB . 52171 1 165 . 1 . 1 16 16 PRO N N 15 131.5 0.01 . 1 . . . . . 16 PRO N . 52171 1 166 . 1 . 1 17 17 TYR H H 1 6.80 0.01 . 1 . . . . . 17 TYR H . 52171 1 167 . 1 . 1 17 17 TYR HA H 1 4.44 0.01 . 1 . . . . . 17 TYR HA . 52171 1 168 . 1 . 1 17 17 TYR HB2 H 1 2.92 0.01 . 2 . . . . . 17 TYR HB2 . 52171 1 169 . 1 . 1 17 17 TYR HB3 H 1 3.17 0.01 . 2 . . . . . 17 TYR HB3 . 52171 1 170 . 1 . 1 17 17 TYR HD1 H 1 6.93 0.01 . 3 . . . . . 17 TYR HD1 . 52171 1 171 . 1 . 1 17 17 TYR HE1 H 1 7.18 0.01 . 3 . . . . . 17 TYR HE1 . 52171 1 172 . 1 . 1 17 17 TYR C C 13 173.18 0.01 . 1 . . . . . 17 TYR C . 52171 1 173 . 1 . 1 17 17 TYR CA C 13 55.45 0.01 . 1 . . . . . 17 TYR CA . 52171 1 174 . 1 . 1 17 17 TYR CB C 13 39.75 0.01 . 1 . . . . . 17 TYR CB . 52171 1 175 . 1 . 1 17 17 TYR N N 15 110.30 0.01 . 1 . . . . . 17 TYR N . 52171 1 176 . 1 . 1 18 18 LEU H H 1 8.71 0.01 . 1 . . . . . 18 LEU H . 52171 1 177 . 1 . 1 18 18 LEU HA H 1 4.70 0.01 . 1 . . . . . 18 LEU HA . 52171 1 178 . 1 . 1 18 18 LEU HB2 H 1 1.95 0.01 . 2 . . . . . 18 LEU HB2 . 52171 1 179 . 1 . 1 18 18 LEU HB3 H 1 2.11 0.01 . 2 . . . . . 18 LEU HB3 . 52171 1 180 . 1 . 1 18 18 LEU HG H 1 1.62 0.01 . 1 . . . . . 18 LEU HG . 52171 1 181 . 1 . 1 18 18 LEU HD11 H 1 0.71 0.01 . 2 . . . . . 18 LEU MD1 . 52171 1 182 . 1 . 1 18 18 LEU HD12 H 1 0.71 0.01 . 2 . . . . . 18 LEU MD1 . 52171 1 183 . 1 . 1 18 18 LEU HD13 H 1 0.71 0.01 . 2 . . . . . 18 LEU MD1 . 52171 1 184 . 1 . 1 18 18 LEU HD21 H 1 0.88 0.01 . 2 . . . . . 18 LEU MD2 . 52171 1 185 . 1 . 1 18 18 LEU HD22 H 1 0.88 0.01 . 2 . . . . . 18 LEU MD2 . 52171 1 186 . 1 . 1 18 18 LEU HD23 H 1 0.88 0.01 . 2 . . . . . 18 LEU MD2 . 52171 1 187 . 1 . 1 18 18 LEU C C 13 174.65 0.01 . 1 . . . . . 18 LEU C . 52171 1 188 . 1 . 1 18 18 LEU CA C 13 53.35 0.01 . 1 . . . . . 18 LEU CA . 52171 1 189 . 1 . 1 18 18 LEU CB C 13 44.35 0.01 . 1 . . . . . 18 LEU CB . 52171 1 190 . 1 . 1 18 18 LEU N N 15 122.43 0.01 . 1 . . . . . 18 LEU N . 52171 1 191 . 1 . 1 19 19 LYS H H 1 9.22 0.01 . 1 . . . . . 19 LYS H . 52171 1 192 . 1 . 1 19 19 LYS HA H 1 5.12 0.01 . 1 . . . . . 19 LYS HA . 52171 1 193 . 1 . 1 19 19 LYS HB2 H 1 1.94 0.01 . 2 . . . . . 19 LYS HB2 . 52171 1 194 . 1 . 1 19 19 LYS HB3 H 1 1.99 0.01 . 2 . . . . . 19 LYS HB3 . 52171 1 195 . 1 . 1 19 19 LYS HG2 H 1 1.37 0.01 . 2 . . . . . 19 LYS HG2 . 52171 1 196 . 1 . 1 19 19 LYS HG3 H 1 1.42 0.01 . 2 . . . . . 19 LYS HG3 . 52171 1 197 . 1 . 1 19 19 LYS HD2 H 1 1.78 0.01 . 2 . . . . . 19 LYS HD2 . 52171 1 198 . 1 . 1 19 19 LYS HD3 H 1 1.83 0.01 . 2 . . . . . 19 LYS HD3 . 52171 1 199 . 1 . 1 19 19 LYS C C 13 175.83 0.01 . 1 . . . . . 19 LYS C . 52171 1 200 . 1 . 1 19 19 LYS CA C 13 54.65 0.01 . 1 . . . . . 19 LYS CA . 52171 1 201 . 1 . 1 19 19 LYS CB C 13 35.25 0.01 . 1 . . . . . 19 LYS CB . 52171 1 202 . 1 . 1 19 19 LYS N N 15 124.60 0.01 . 1 . . . . . 19 LYS N . 52171 1 203 . 1 . 1 20 20 SER H H 1 9.13 0.01 . 1 . . . . . 20 SER H . 52171 1 204 . 1 . 1 20 20 SER HA H 1 4.52 0.01 . 1 . . . . . 20 SER HA . 52171 1 205 . 1 . 1 20 20 SER HB2 H 1 4.02 0.01 . 2 . . . . . 20 SER HB2 . 52171 1 206 . 1 . 1 20 20 SER HB3 H 1 4.16 0.01 . 2 . . . . . 20 SER HB3 . 52171 1 207 . 1 . 1 20 20 SER C C 13 172.36 0.01 . 1 . . . . . 20 SER C . 52171 1 208 . 1 . 1 20 20 SER CA C 13 57.97 0.01 . 1 . . . . . 20 SER CA . 52171 1 209 . 1 . 1 20 20 SER CB C 13 64.25 0.01 . 1 . . . . . 20 SER CB . 52171 1 210 . 1 . 1 20 20 SER N N 15 119.80 0.01 . 1 . . . . . 20 SER N . 52171 1 211 . 1 . 1 21 21 ALA H H 1 7.52 0.01 . 1 . . . . . 21 ALA H . 52171 1 212 . 1 . 1 21 21 ALA HA H 1 4.36 0.01 . 1 . . . . . 21 ALA HA . 52171 1 213 . 1 . 1 21 21 ALA HB1 H 1 1.08 0.01 . 1 . . . . . 21 ALA MB . 52171 1 214 . 1 . 1 21 21 ALA HB2 H 1 1.08 0.01 . 1 . . . . . 21 ALA MB . 52171 1 215 . 1 . 1 21 21 ALA HB3 H 1 1.08 0.01 . 1 . . . . . 21 ALA MB . 52171 1 216 . 1 . 1 21 21 ALA C C 13 176.3 0.01 . 1 . . . . . 21 ALA C . 52171 1 217 . 1 . 1 21 21 ALA CA C 13 50.93 0.01 . 1 . . . . . 21 ALA CA . 52171 1 218 . 1 . 1 21 21 ALA CB C 13 19.25 0.01 . 1 . . . . . 21 ALA CB . 52171 1 219 . 1 . 1 21 21 ALA N N 15 120.78 0.01 . 1 . . . . . 21 ALA N . 52171 1 220 . 1 . 1 22 22 ASP H H 1 7.30 0.01 . 1 . . . . . 22 ASP H . 52171 1 221 . 1 . 1 22 22 ASP HA H 1 4.65 0.01 . 1 . . . . . 22 ASP HA . 52171 1 222 . 1 . 1 22 22 ASP HB2 H 1 2.23 0.01 . 2 . . . . . 22 ASP HB2 . 52171 1 223 . 1 . 1 22 22 ASP HB3 H 1 2.79 0.01 . 2 . . . . . 22 ASP HB3 . 52171 1 224 . 1 . 1 22 22 ASP CA C 13 53.53 0.01 . 1 . . . . . 22 ASP CA . 52171 1 225 . 1 . 1 22 22 ASP CB C 13 41.15 0.01 . 1 . . . . . 22 ASP CB . 52171 1 226 . 1 . 1 22 22 ASP N N 15 119.20 0.01 . 1 . . . . . 22 ASP N . 52171 1 227 . 1 . 1 23 23 PRO HA H 1 4.30 0.01 . 1 . . . . . 23 PRO HA . 52171 1 228 . 1 . 1 23 23 PRO HB2 H 1 2.14 0.01 . 2 . . . . . 23 PRO HB2 . 52171 1 229 . 1 . 1 23 23 PRO HB3 H 1 2.23 0.01 . 2 . . . . . 23 PRO HB3 . 52171 1 230 . 1 . 1 23 23 PRO HG2 H 1 2.47 0.01 . 2 . . . . . 23 PRO HG2 . 52171 1 231 . 1 . 1 23 23 PRO HG3 H 1 2.59 0.01 . 2 . . . . . 23 PRO HG3 . 52171 1 232 . 1 . 1 23 23 PRO HD2 H 1 3.58 0.01 . 2 . . . . . 23 PRO HD2 . 52171 1 233 . 1 . 1 23 23 PRO HD3 H 1 3.80 0.01 . 2 . . . . . 23 PRO HD3 . 52171 1 234 . 1 . 1 23 23 PRO C C 13 177.03 0.01 . 1 . . . . . 23 PRO C . 52171 1 235 . 1 . 1 23 23 PRO CA C 13 65.35 0.01 . 1 . . . . . 23 PRO CA . 52171 1 236 . 1 . 1 23 23 PRO CB C 13 31.25 0.01 . 1 . . . . . 23 PRO CB . 52171 1 237 . 1 . 1 23 23 PRO N N 15 134.55 0.01 . 1 . . . . . 23 PRO N . 52171 1 238 . 1 . 1 24 24 LEU H H 1 7.43 0.01 . 1 . . . . . 24 LEU H . 52171 1 239 . 1 . 1 24 24 LEU HA H 1 4.83 0.01 . 1 . . . . . 24 LEU HA . 52171 1 240 . 1 . 1 24 24 LEU HB2 H 1 1.50 0.01 . 2 . . . . . 24 LEU HB2 . 52171 1 241 . 1 . 1 24 24 LEU HB3 H 1 1.71 0.01 . 2 . . . . . 24 LEU HB3 . 52171 1 242 . 1 . 1 24 24 LEU HG H 1 1.35 0.01 . 1 . . . . . 24 LEU HG . 52171 1 243 . 1 . 1 24 24 LEU HD11 H 1 0.78 0.01 . 2 . . . . . 24 LEU MD1 . 52171 1 244 . 1 . 1 24 24 LEU HD12 H 1 0.78 0.01 . 2 . . . . . 24 LEU MD1 . 52171 1 245 . 1 . 1 24 24 LEU HD13 H 1 0.78 0.01 . 2 . . . . . 24 LEU MD1 . 52171 1 246 . 1 . 1 24 24 LEU HD21 H 1 1.10 0.01 . 2 . . . . . 24 LEU MD2 . 52171 1 247 . 1 . 1 24 24 LEU HD22 H 1 1.10 0.01 . 2 . . . . . 24 LEU MD2 . 52171 1 248 . 1 . 1 24 24 LEU HD23 H 1 1.10 0.01 . 2 . . . . . 24 LEU MD2 . 52171 1 249 . 1 . 1 24 24 LEU CA C 13 51.35 0.01 . 1 . . . . . 24 LEU CA . 52171 1 250 . 1 . 1 24 24 LEU CB C 13 40.95 0.01 . 1 . . . . . 24 LEU CB . 52171 1 251 . 1 . 1 24 24 LEU N N 15 118.31 0.01 . 1 . . . . . 24 LEU N . 52171 1 252 . 1 . 1 25 25 PRO HA H 1 4.11 0.01 . 1 . . . . . 25 PRO HA . 52171 1 253 . 1 . 1 25 25 PRO HB2 H 1 1.75 0.01 . 2 . . . . . 25 PRO HB2 . 52171 1 254 . 1 . 1 25 25 PRO HB3 H 1 2.19 0.01 . 2 . . . . . 25 PRO HB3 . 52171 1 255 . 1 . 1 25 25 PRO HG2 H 1 2.57 0.01 . 2 . . . . . 25 PRO HG2 . 52171 1 256 . 1 . 1 25 25 PRO HG3 H 1 2.60 0.01 . 2 . . . . . 25 PRO HG3 . 52171 1 257 . 1 . 1 25 25 PRO HD2 H 1 3.61 0.01 . 2 . . . . . 25 PRO HD2 . 52171 1 258 . 1 . 1 25 25 PRO HD3 H 1 3.93 0.01 . 2 . . . . . 25 PRO HD3 . 52171 1 259 . 1 . 1 25 25 PRO C C 13 176.71 0.01 . 1 . . . . . 25 PRO C . 52171 1 260 . 1 . 1 25 25 PRO CA C 13 63.69 0.01 . 1 . . . . . 25 PRO CA . 52171 1 261 . 1 . 1 25 25 PRO CB C 13 32.45 0.01 . 1 . . . . . 25 PRO CB . 52171 1 262 . 1 . 1 25 25 PRO N N 15 135.80 0.01 . 1 . . . . . 25 PRO N . 52171 1 263 . 1 . 1 26 26 MET H H 1 8.43 0.01 . 1 . . . . . 26 MET H . 52171 1 264 . 1 . 1 26 26 MET HA H 1 4.80 0.01 . 1 . . . . . 26 MET HA . 52171 1 265 . 1 . 1 26 26 MET HB2 H 1 1.97 0.01 . 2 . . . . . 26 MET HB2 . 52171 1 266 . 1 . 1 26 26 MET HB3 H 1 2.00 0.01 . 2 . . . . . 26 MET HB3 . 52171 1 267 . 1 . 1 26 26 MET HG2 H 1 2.40 0.01 . 2 . . . . . 26 MET HG2 . 52171 1 268 . 1 . 1 26 26 MET HG3 H 1 2.55 0.01 . 2 . . . . . 26 MET HG3 . 52171 1 269 . 1 . 1 26 26 MET C C 13 174.46 0.01 . 1 . . . . . 26 MET C . 52171 1 270 . 1 . 1 26 26 MET CA C 13 53.87 0.01 . 1 . . . . . 26 MET CA . 52171 1 271 . 1 . 1 26 26 MET CB C 13 34.25 0.01 . 1 . . . . . 26 MET CB . 52171 1 272 . 1 . 1 26 26 MET N N 15 121.01 0.01 . 1 . . . . . 26 MET N . 52171 1 273 . 1 . 1 27 27 LEU H H 1 8.48 0.01 . 1 . . . . . 27 LEU H . 52171 1 274 . 1 . 1 27 27 LEU HA H 1 4.81 0.01 . 1 . . . . . 27 LEU HA . 52171 1 275 . 1 . 1 27 27 LEU HB2 H 1 1.95 0.01 . 2 . . . . . 27 LEU HB2 . 52171 1 276 . 1 . 1 27 27 LEU HB3 H 1 2.13 0.01 . 2 . . . . . 27 LEU HB3 . 52171 1 277 . 1 . 1 27 27 LEU HG H 1 1.48 0.01 . 1 . . . . . 27 LEU HG . 52171 1 278 . 1 . 1 27 27 LEU HD11 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 52171 1 279 . 1 . 1 27 27 LEU HD12 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 52171 1 280 . 1 . 1 27 27 LEU HD13 H 1 0.89 0.01 . 2 . . . . . 27 LEU MD1 . 52171 1 281 . 1 . 1 27 27 LEU HD21 H 1 1.03 0.01 . 2 . . . . . 27 LEU MD2 . 52171 1 282 . 1 . 1 27 27 LEU HD22 H 1 1.03 0.01 . 2 . . . . . 27 LEU MD2 . 52171 1 283 . 1 . 1 27 27 LEU HD23 H 1 1.03 0.01 . 2 . . . . . 27 LEU MD2 . 52171 1 284 . 1 . 1 27 27 LEU C C 13 176.93 0.01 . 1 . . . . . 27 LEU C . 52171 1 285 . 1 . 1 27 27 LEU CA C 13 55.29 0.01 . 1 . . . . . 27 LEU CA . 52171 1 286 . 1 . 1 27 27 LEU CB C 13 41.65 0.01 . 1 . . . . . 27 LEU CB . 52171 1 287 . 1 . 1 27 27 LEU N N 15 123.80 0.01 . 1 . . . . . 27 LEU N . 52171 1 288 . 1 . 1 28 28 ARG H H 1 8.95 0.01 . 1 . . . . . 28 ARG H . 52171 1 289 . 1 . 1 28 28 ARG HA H 1 4.87 0.01 . 1 . . . . . 28 ARG HA . 52171 1 290 . 1 . 1 28 28 ARG HB2 H 1 1.77 0.01 . 2 . . . . . 28 ARG HB2 . 52171 1 291 . 1 . 1 28 28 ARG HB3 H 1 1.81 0.01 . 2 . . . . . 28 ARG HB3 . 52171 1 292 . 1 . 1 28 28 ARG HG2 H 1 1.64 0.01 . 2 . . . . . 28 ARG HG2 . 52171 1 293 . 1 . 1 28 28 ARG HD2 H 1 3.35 0.01 . 2 . . . . . 28 ARG HD2 . 52171 1 294 . 1 . 1 28 28 ARG HD3 H 1 3.45 0.01 . 2 . . . . . 28 ARG HD3 . 52171 1 295 . 1 . 1 28 28 ARG HE H 1 7.37 0.01 . 1 . . . . . 28 ARG HE . 52171 1 296 . 1 . 1 28 28 ARG CA C 13 52.01 0.01 . 1 . . . . . 28 ARG CA . 52171 1 297 . 1 . 1 28 28 ARG CB C 13 30.35 0.01 . 1 . . . . . 28 ARG CB . 52171 1 298 . 1 . 1 28 28 ARG N N 15 123.42 0.01 . 1 . . . . . 28 ARG N . 52171 1 299 . 1 . 1 29 29 PRO HA H 1 4.90 0.01 . 1 . . . . . 29 PRO HA . 52171 1 300 . 1 . 1 29 29 PRO HD2 H 1 3.56 0.01 . 2 . . . . . 29 PRO HD2 . 52171 1 301 . 1 . 1 29 29 PRO HD3 H 1 3.70 0.01 . 2 . . . . . 29 PRO HD3 . 52171 1 302 . 1 . 1 29 29 PRO N N 15 137.10 0.01 . 1 . . . . . 29 PRO N . 52171 1 303 . 1 . 1 30 30 PRO HA H 1 4.10 0.01 . 1 . . . . . 30 PRO HA . 52171 1 304 . 1 . 1 30 30 PRO HB2 H 1 1.95 0.01 . 2 . . . . . 30 PRO HB2 . 52171 1 305 . 1 . 1 30 30 PRO HB3 H 1 2.15 0.01 . 2 . . . . . 30 PRO HB3 . 52171 1 306 . 1 . 1 30 30 PRO HG2 H 1 2.91 0.01 . 2 . . . . . 30 PRO HG2 . 52171 1 307 . 1 . 1 30 30 PRO HD2 H 1 3.77 0.01 . 2 . . . . . 30 PRO HD2 . 52171 1 308 . 1 . 1 30 30 PRO HD3 H 1 3.93 0.01 . 2 . . . . . 30 PRO HD3 . 52171 1 309 . 1 . 1 30 30 PRO C C 13 175.70 0.01 . 1 . . . . . 30 PRO C . 52171 1 310 . 1 . 1 30 30 PRO CA C 13 63.81 0.01 . 1 . . . . . 30 PRO CA . 52171 1 311 . 1 . 1 30 30 PRO CB C 13 31.85 0.01 . 1 . . . . . 30 PRO CB . 52171 1 312 . 1 . 1 30 30 PRO N N 15 131.50 0.01 . 1 . . . . . 30 PRO N . 52171 1 313 . 1 . 1 31 31 ASP H H 1 7.84 0.01 . 1 . . . . . 31 ASP H . 52171 1 314 . 1 . 1 31 31 ASP HA H 1 4.43 0.01 . 1 . . . . . 31 ASP HA . 52171 1 315 . 1 . 1 31 31 ASP HB2 H 1 2.49 0.01 . 2 . . . . . 31 ASP HB2 . 52171 1 316 . 1 . 1 31 31 ASP HB3 H 1 2.75 0.01 . 2 . . . . . 31 ASP HB3 . 52171 1 317 . 1 . 1 31 31 ASP C C 13 176.34 0.01 . 1 . . . . . 31 ASP C . 52171 1 318 . 1 . 1 31 31 ASP CA C 13 53.31 0.01 . 1 . . . . . 31 ASP CA . 52171 1 319 . 1 . 1 31 31 ASP CB C 13 39.45 0.01 . 1 . . . . . 31 ASP CB . 52171 1 320 . 1 . 1 31 31 ASP N N 15 113.69 0.01 . 1 . . . . . 31 ASP N . 52171 1 321 . 1 . 1 32 32 LEU H H 1 7.31 0.01 . 1 . . . . . 32 LEU H . 52171 1 322 . 1 . 1 32 32 LEU HA H 1 3.95 0.01 . 1 . . . . . 32 LEU HA . 52171 1 323 . 1 . 1 32 32 LEU HB2 H 1 1.36 0.01 . 2 . . . . . 32 LEU HB2 . 52171 1 324 . 1 . 1 32 32 LEU HB3 H 1 1.59 0.01 . 2 . . . . . 32 LEU HB3 . 52171 1 325 . 1 . 1 32 32 LEU HG H 1 1.47 0.01 . 1 . . . . . 32 LEU HG . 52171 1 326 . 1 . 1 32 32 LEU HD11 H 1 0.84 0.01 . 2 . . . . . 32 LEU MD1 . 52171 1 327 . 1 . 1 32 32 LEU HD12 H 1 0.84 0.01 . 2 . . . . . 32 LEU MD1 . 52171 1 328 . 1 . 1 32 32 LEU HD13 H 1 0.84 0.01 . 2 . . . . . 32 LEU MD1 . 52171 1 329 . 1 . 1 32 32 LEU HD21 H 1 1.22 0.01 . 2 . . . . . 32 LEU MD2 . 52171 1 330 . 1 . 1 32 32 LEU HD22 H 1 1.22 0.01 . 2 . . . . . 32 LEU MD2 . 52171 1 331 . 1 . 1 32 32 LEU HD23 H 1 1.22 0.01 . 2 . . . . . 32 LEU MD2 . 52171 1 332 . 1 . 1 32 32 LEU C C 13 176.32 0.01 . 1 . . . . . 32 LEU C . 52171 1 333 . 1 . 1 32 32 LEU CA C 13 56.81 0.01 . 1 . . . . . 32 LEU CA . 52171 1 334 . 1 . 1 32 32 LEU CB C 13 43.05 0.01 . 1 . . . . . 32 LEU CB . 52171 1 335 . 1 . 1 32 32 LEU N N 15 118.80 0.01 . 1 . . . . . 32 LEU N . 52171 1 336 . 1 . 1 33 33 LEU H H 1 6.84 0.01 . 1 . . . . . 33 LEU H . 52171 1 337 . 1 . 1 33 33 LEU HA H 1 4.32 0.01 . 1 . . . . . 33 LEU HA . 52171 1 338 . 1 . 1 33 33 LEU HB2 H 1 0.68 0.01 . 2 . . . . . 33 LEU HB2 . 52171 1 339 . 1 . 1 33 33 LEU HB3 H 1 0.98 0.01 . 2 . . . . . 33 LEU HB3 . 52171 1 340 . 1 . 1 33 33 LEU HG H 1 0.047 0.01 . 1 . . . . . 33 LEU HG . 52171 1 341 . 1 . 1 33 33 LEU HD11 H 1 -0.34 0.01 . 2 . . . . . 33 LEU MD1 . 52171 1 342 . 1 . 1 33 33 LEU HD12 H 1 -0.34 0.01 . 2 . . . . . 33 LEU MD1 . 52171 1 343 . 1 . 1 33 33 LEU HD13 H 1 -0.34 0.01 . 2 . . . . . 33 LEU MD1 . 52171 1 344 . 1 . 1 33 33 LEU HD21 H 1 1.05 0.01 . 2 . . . . . 33 LEU MD2 . 52171 1 345 . 1 . 1 33 33 LEU HD22 H 1 1.05 0.01 . 2 . . . . . 33 LEU MD2 . 52171 1 346 . 1 . 1 33 33 LEU HD23 H 1 1.05 0.01 . 2 . . . . . 33 LEU MD2 . 52171 1 347 . 1 . 1 33 33 LEU C C 13 174.65 0.01 . 1 . . . . . 33 LEU C . 52171 1 348 . 1 . 1 33 33 LEU CA C 13 52.33 0.01 . 1 . . . . . 33 LEU CA . 52171 1 349 . 1 . 1 33 33 LEU CB C 13 44.85 0.01 . 1 . . . . . 33 LEU CB . 52171 1 350 . 1 . 1 33 33 LEU N N 15 114.81 0.01 . 1 . . . . . 33 LEU N . 52171 1 351 . 1 . 1 34 34 ALA H H 1 8.54 0.01 . 1 . . . . . 34 ALA H . 52171 1 352 . 1 . 1 34 34 ALA HA H 1 4.45 0.01 . 1 . . . . . 34 ALA HA . 52171 1 353 . 1 . 1 34 34 ALA HB1 H 1 1.30 0.01 . 1 . . . . . 34 ALA MB . 52171 1 354 . 1 . 1 34 34 ALA HB2 H 1 1.30 0.01 . 1 . . . . . 34 ALA MB . 52171 1 355 . 1 . 1 34 34 ALA HB3 H 1 1.30 0.01 . 1 . . . . . 34 ALA MB . 52171 1 356 . 1 . 1 34 34 ALA C C 13 177.16 0.01 . 1 . . . . . 34 ALA C . 52171 1 357 . 1 . 1 34 34 ALA CA C 13 50.05 0.01 . 1 . . . . . 34 ALA CA . 52171 1 358 . 1 . 1 34 34 ALA CB C 13 20.15 0.01 . 1 . . . . . 34 ALA CB . 52171 1 359 . 1 . 1 34 34 ALA N N 15 124.60 0.01 . 1 . . . . . 34 ALA N . 52171 1 360 . 1 . 1 35 35 VAL H H 1 8.34 0.01 . 1 . . . . . 35 VAL H . 52171 1 361 . 1 . 1 35 35 VAL HA H 1 3.30 0.01 . 1 . . . . . 35 VAL HA . 52171 1 362 . 1 . 1 35 35 VAL HB H 1 1.87 0.01 . 1 . . . . . 35 VAL HB . 52171 1 363 . 1 . 1 35 35 VAL HG11 H 1 0.58 0.01 . 2 . . . . . 35 VAL MG1 . 52171 1 364 . 1 . 1 35 35 VAL HG12 H 1 0.58 0.01 . 2 . . . . . 35 VAL MG1 . 52171 1 365 . 1 . 1 35 35 VAL HG13 H 1 0.58 0.01 . 2 . . . . . 35 VAL MG1 . 52171 1 366 . 1 . 1 35 35 VAL HG21 H 1 0.86 0.01 . 2 . . . . . 35 VAL MG2 . 52171 1 367 . 1 . 1 35 35 VAL HG22 H 1 0.86 0.01 . 2 . . . . . 35 VAL MG2 . 52171 1 368 . 1 . 1 35 35 VAL HG23 H 1 0.86 0.01 . 2 . . . . . 35 VAL MG2 . 52171 1 369 . 1 . 1 35 35 VAL C C 13 177.47 0.01 . 1 . . . . . 35 VAL C . 52171 1 370 . 1 . 1 35 35 VAL CA C 13 66.68 0.01 . 1 . . . . . 35 VAL CA . 52171 1 371 . 1 . 1 35 35 VAL CB C 13 30.75 0.01 . 1 . . . . . 35 VAL CB . 52171 1 372 . 1 . 1 35 35 VAL N N 15 120.80 0.01 . 1 . . . . . 35 VAL N . 52171 1 373 . 1 . 1 36 36 GLY H H 1 9.31 0.01 . 1 . . . . . 36 GLY H . 52171 1 374 . 1 . 1 36 36 GLY HA2 H 1 3.51 0.01 . 2 . . . . . 36 GLY HA2 . 52171 1 375 . 1 . 1 36 36 GLY HA3 H 1 4.56 0.01 . 2 . . . . . 36 GLY HA3 . 52171 1 376 . 1 . 1 36 36 GLY C C 13 174.38 0.01 . 1 . . . . . 36 GLY C . 52171 1 377 . 1 . 1 36 36 GLY CA C 13 44.55 0.01 . 1 . . . . . 36 GLY CA . 52171 1 378 . 1 . 1 36 36 GLY N N 15 116.60 0.01 . 1 . . . . . 36 GLY N . 52171 1 379 . 1 . 1 37 37 GLU H H 1 8.21 0.01 . 1 . . . . . 37 GLU H . 52171 1 380 . 1 . 1 37 37 GLU HA H 1 4.29 0.01 . 1 . . . . . 37 GLU HA . 52171 1 381 . 1 . 1 37 37 GLU HB2 H 1 2.14 0.01 . 2 . . . . . 37 GLU HB2 . 52171 1 382 . 1 . 1 37 37 GLU HB3 H 1 2.30 0.01 . 2 . . . . . 37 GLU HB3 . 52171 1 383 . 1 . 1 37 37 GLU HG2 H 1 2.46 0.01 . 2 . . . . . 37 GLU HG2 . 52171 1 384 . 1 . 1 37 37 GLU HG3 H 1 2.61 0.01 . 2 . . . . . 37 GLU HG3 . 52171 1 385 . 1 . 1 37 37 GLU C C 13 175.70 0.01 . 1 . . . . . 37 GLU C . 52171 1 386 . 1 . 1 37 37 GLU CA C 13 58.35 0.01 . 1 . . . . . 37 GLU CA . 52171 1 387 . 1 . 1 37 37 GLU CB C 13 30.15 0.01 . 1 . . . . . 37 GLU CB . 52171 1 388 . 1 . 1 37 37 GLU N N 15 122.20 0.01 . 1 . . . . . 37 GLU N . 52171 1 389 . 1 . 1 38 38 GLN H H 1 8.84 0.01 . 1 . . . . . 38 GLN H . 52171 1 390 . 1 . 1 38 38 GLN HA H 1 5.51 0.01 . 1 . . . . . 38 GLN HA . 52171 1 391 . 1 . 1 38 38 GLN HB2 H 1 2.06 0.01 . 2 . . . . . 38 GLN HB2 . 52171 1 392 . 1 . 1 38 38 GLN HB3 H 1 2.41 0.01 . 2 . . . . . 38 GLN HB3 . 52171 1 393 . 1 . 1 38 38 GLN HG2 H 1 2.20 0.01 . 2 . . . . . 38 GLN HG2 . 52171 1 394 . 1 . 1 38 38 GLN HG3 H 1 2.32 0.01 . 2 . . . . . 38 GLN HG3 . 52171 1 395 . 1 . 1 38 38 GLN C C 13 175.64 0.01 . 1 . . . . . 38 GLN C . 52171 1 396 . 1 . 1 38 38 GLN CA C 13 54.95 0.01 . 1 . . . . . 38 GLN CA . 52171 1 397 . 1 . 1 38 38 GLN CB C 13 31.35 0.01 . 1 . . . . . 38 GLN CB . 52171 1 398 . 1 . 1 38 38 GLN N N 15 120.60 0.01 . 1 . . . . . 38 GLN N . 52171 1 399 . 1 . 1 39 39 GLY H H 1 8.97 0.01 . 1 . . . . . 39 GLY H . 52171 1 400 . 1 . 1 39 39 GLY HA2 H 1 2.59 0.01 . 2 . . . . . 39 GLY HA2 . 52171 1 401 . 1 . 1 39 39 GLY HA3 H 1 4.48 0.01 . 2 . . . . . 39 GLY HA3 . 52171 1 402 . 1 . 1 39 39 GLY C C 13 171.85 0.01 . 1 . . . . . 39 GLY C . 52171 1 403 . 1 . 1 39 39 GLY CA C 13 44.75 0.01 . 1 . . . . . 39 GLY CA . 52171 1 404 . 1 . 1 39 39 GLY N N 15 110.40 0.01 . 1 . . . . . 39 GLY N . 52171 1 405 . 1 . 1 40 40 THR H H 1 8.10 0.01 . 1 . . . . . 40 THR H . 52171 1 406 . 1 . 1 40 40 THR HA H 1 5.14 0.01 . 1 . . . . . 40 THR HA . 52171 1 407 . 1 . 1 40 40 THR HB H 1 3.71 0.01 . 1 . . . . . 40 THR HB . 52171 1 408 . 1 . 1 40 40 THR HG21 H 1 1.02 0.01 . 1 . . . . . 40 THR MG . 52171 1 409 . 1 . 1 40 40 THR HG22 H 1 1.02 0.01 . 1 . . . . . 40 THR MG . 52171 1 410 . 1 . 1 40 40 THR HG23 H 1 1.02 0.01 . 1 . . . . . 40 THR MG . 52171 1 411 . 1 . 1 40 40 THR C C 13 173.88 0.01 . 1 . . . . . 40 THR C . 52171 1 412 . 1 . 1 40 40 THR CA C 13 60.82 0.01 . 1 . . . . . 40 THR CA . 52171 1 413 . 1 . 1 40 40 THR CB C 13 72.87 0.01 . 1 . . . . . 40 THR CB . 52171 1 414 . 1 . 1 40 40 THR N N 15 115.60 0.01 . 1 . . . . . 40 THR N . 52171 1 415 . 1 . 1 41 41 ILE H H 1 8.94 0.01 . 1 . . . . . 41 ILE H . 52171 1 416 . 1 . 1 41 41 ILE HA H 1 4.53 0.01 . 1 . . . . . 41 ILE HA . 52171 1 417 . 1 . 1 41 41 ILE HB H 1 2.08 0.01 . 1 . . . . . 41 ILE HB . 52171 1 418 . 1 . 1 41 41 ILE HG12 H 1 1.22 0.01 . 2 . . . . . 41 ILE HG12 . 52171 1 419 . 1 . 1 41 41 ILE HG13 H 1 1.37 0.01 . 2 . . . . . 41 ILE HG13 . 52171 1 420 . 1 . 1 41 41 ILE HG21 H 1 0.89 0.01 . 1 . . . . . 41 ILE MG . 52171 1 421 . 1 . 1 41 41 ILE HG22 H 1 0.89 0.01 . 1 . . . . . 41 ILE MG . 52171 1 422 . 1 . 1 41 41 ILE HG23 H 1 0.89 0.01 . 1 . . . . . 41 ILE MG . 52171 1 423 . 1 . 1 41 41 ILE HD11 H 1 0.13 0.01 . 1 . . . . . 41 ILE MD . 52171 1 424 . 1 . 1 41 41 ILE HD12 H 1 0.13 0.01 . 1 . . . . . 41 ILE MD . 52171 1 425 . 1 . 1 41 41 ILE HD13 H 1 0.13 0.01 . 1 . . . . . 41 ILE MD . 52171 1 426 . 1 . 1 41 41 ILE C C 13 177.60 0.01 . 1 . . . . . 41 ILE C . 52171 1 427 . 1 . 1 41 41 ILE CA C 13 62.37 0.01 . 1 . . . . . 41 ILE CA . 52171 1 428 . 1 . 1 41 41 ILE CB C 13 37.05 0.01 . 1 . . . . . 41 ILE CB . 52171 1 429 . 1 . 1 41 41 ILE N N 15 126.60 0.01 . 1 . . . . . 41 ILE N . 52171 1 430 . 1 . 1 42 42 THR H H 1 9.53 0.01 . 1 . . . . . 42 THR H . 52171 1 431 . 1 . 1 42 42 THR HA H 1 4.71 0.01 . 1 . . . . . 42 THR HA . 52171 1 432 . 1 . 1 42 42 THR HB H 1 4.45 0.01 . 1 . . . . . 42 THR HB . 52171 1 433 . 1 . 1 42 42 THR HG21 H 1 1.17 0.01 . 1 . . . . . 42 THR MG . 52171 1 434 . 1 . 1 42 42 THR HG22 H 1 1.17 0.01 . 1 . . . . . 42 THR MG . 52171 1 435 . 1 . 1 42 42 THR HG23 H 1 1.17 0.01 . 1 . . . . . 42 THR MG . 52171 1 436 . 1 . 1 42 42 THR C C 13 175.12 0.01 . 1 . . . . . 42 THR C . 52171 1 437 . 1 . 1 42 42 THR CA C 13 61.25 0.01 . 1 . . . . . 42 THR CA . 52171 1 438 . 1 . 1 42 42 THR CB C 13 69.45 0.01 . 1 . . . . . 42 THR CB . 52171 1 439 . 1 . 1 42 42 THR N N 15 120.60 0.01 . 1 . . . . . 42 THR N . 52171 1 440 . 1 . 1 43 43 GLY H H 1 8.01 0.01 . 1 . . . . . 43 GLY H . 52171 1 441 . 1 . 1 43 43 GLY HA2 H 1 4.07 0.01 . 2 . . . . . 43 GLY HA2 . 52171 1 442 . 1 . 1 43 43 GLY HA3 H 1 4.28 0.01 . 2 . . . . . 43 GLY HA3 . 52171 1 443 . 1 . 1 43 43 GLY C C 13 169.58 0.01 . 1 . . . . . 43 GLY C . 52171 1 444 . 1 . 1 43 43 GLY CA C 13 45.65 0.01 . 1 . . . . . 43 GLY CA . 52171 1 445 . 1 . 1 43 43 GLY N N 15 110.46 0.01 . 1 . . . . . 43 GLY N . 52171 1 446 . 1 . 1 44 44 LEU H H 1 8.67 0.01 . 1 . . . . . 44 LEU H . 52171 1 447 . 1 . 1 44 44 LEU HA H 1 4.87 0.01 . 1 . . . . . 44 LEU HA . 52171 1 448 . 1 . 1 44 44 LEU HB2 H 1 1.48 0.01 . 2 . . . . . 44 LEU HB2 . 52171 1 449 . 1 . 1 44 44 LEU HB3 H 1 1.58 0.01 . 2 . . . . . 44 LEU HB3 . 52171 1 450 . 1 . 1 44 44 LEU HG H 1 1.21 0.01 . 1 . . . . . 44 LEU HG . 52171 1 451 . 1 . 1 44 44 LEU HD11 H 1 -0.03 0.01 . 2 . . . . . 44 LEU MD1 . 52171 1 452 . 1 . 1 44 44 LEU HD12 H 1 -0.03 0.01 . 2 . . . . . 44 LEU MD1 . 52171 1 453 . 1 . 1 44 44 LEU HD13 H 1 -0.03 0.01 . 2 . . . . . 44 LEU MD1 . 52171 1 454 . 1 . 1 44 44 LEU HD21 H 1 0.36 0.01 . 2 . . . . . 44 LEU MD2 . 52171 1 455 . 1 . 1 44 44 LEU HD22 H 1 0.36 0.01 . 2 . . . . . 44 LEU MD2 . 52171 1 456 . 1 . 1 44 44 LEU HD23 H 1 0.36 0.01 . 2 . . . . . 44 LEU MD2 . 52171 1 457 . 1 . 1 44 44 LEU C C 13 175.62 0.01 . 1 . . . . . 44 LEU C . 52171 1 458 . 1 . 1 44 44 LEU CA C 13 54.76 0.01 . 1 . . . . . 44 LEU CA . 52171 1 459 . 1 . 1 44 44 LEU CB C 13 44.85 0.01 . 1 . . . . . 44 LEU CB . 52171 1 460 . 1 . 1 44 44 LEU N N 15 121.72 0.01 . 1 . . . . . 44 LEU N . 52171 1 461 . 1 . 1 45 45 ARG H H 1 8.81 0.01 . 1 . . . . . 45 ARG H . 52171 1 462 . 1 . 1 45 45 ARG HA H 1 4.87 0.01 . 1 . . . . . 45 ARG HA . 52171 1 463 . 1 . 1 45 45 ARG HB2 H 1 1.74 0.01 . 2 . . . . . 45 ARG HB2 . 52171 1 464 . 1 . 1 45 45 ARG HB3 H 1 1.93 0.01 . 2 . . . . . 45 ARG HB3 . 52171 1 465 . 1 . 1 45 45 ARG HG2 H 1 1.39 0.01 . 2 . . . . . 45 ARG HG2 . 52171 1 466 . 1 . 1 45 45 ARG HG3 H 1 1.63 0.01 . 2 . . . . . 45 ARG HG3 . 52171 1 467 . 1 . 1 45 45 ARG HD2 H 1 3.17 0.01 . 2 . . . . . 45 ARG HD2 . 52171 1 468 . 1 . 1 45 45 ARG HD3 H 1 3.34 0.01 . 2 . . . . . 45 ARG HD3 . 52171 1 469 . 1 . 1 45 45 ARG HE H 1 7.12 0.01 . 1 . . . . . 45 ARG HE . 52171 1 470 . 1 . 1 45 45 ARG CA C 13 52.02 0.01 . 1 . . . . . 45 ARG CA . 52171 1 471 . 1 . 1 45 45 ARG CB C 13 31.45 0.01 . 1 . . . . . 45 ARG CB . 52171 1 472 . 1 . 1 45 45 ARG N N 15 124.69 0.01 . 1 . . . . . 45 ARG N . 52171 1 473 . 1 . 1 46 46 PRO HA H 1 4.32 0.01 . 1 . . . . . 46 PRO HA . 52171 1 474 . 1 . 1 46 46 PRO HB2 H 1 1.83 0.01 . 2 . . . . . 46 PRO HB2 . 52171 1 475 . 1 . 1 46 46 PRO HB3 H 1 1.96 0.01 . 2 . . . . . 46 PRO HB3 . 52171 1 476 . 1 . 1 46 46 PRO HG2 H 1 2.38 0.01 . 2 . . . . . 46 PRO HG2 . 52171 1 477 . 1 . 1 46 46 PRO HG3 H 1 2.57 0.01 . 2 . . . . . 46 PRO HG3 . 52171 1 478 . 1 . 1 46 46 PRO HD2 H 1 3.42 0.01 . 2 . . . . . 46 PRO HD2 . 52171 1 479 . 1 . 1 46 46 PRO HD3 H 1 3.87 0.01 . 2 . . . . . 46 PRO HD3 . 52171 1 480 . 1 . 1 46 46 PRO C C 13 176.39 0.01 . 1 . . . . . 46 PRO C . 52171 1 481 . 1 . 1 46 46 PRO CA C 13 63.65 0.01 . 1 . . . . . 46 PRO CA . 52171 1 482 . 1 . 1 46 46 PRO CB C 13 31.45 0.01 . 1 . . . . . 46 PRO CB . 52171 1 483 . 1 . 1 46 46 PRO N N 15 133.72 0.01 . 1 . . . . . 46 PRO N . 52171 1 484 . 1 . 1 47 47 GLY H H 1 8.67 0.01 . 1 . . . . . 47 GLY H . 52171 1 485 . 1 . 1 47 47 GLY HA2 H 1 3.66 0.01 . 2 . . . . . 47 GLY HA2 . 52171 1 486 . 1 . 1 47 47 GLY HA3 H 1 4.30 0.01 . 2 . . . . . 47 GLY HA3 . 52171 1 487 . 1 . 1 47 47 GLY C C 13 174.83 0.01 . 1 . . . . . 47 GLY C . 52171 1 488 . 1 . 1 47 47 GLY CA C 13 44.75 0.01 . 1 . . . . . 47 GLY CA . 52171 1 489 . 1 . 1 47 47 GLY N N 15 109.40 0.01 . 1 . . . . . 47 GLY N . 52171 1 490 . 1 . 1 48 48 GLY H H 1 8.12 0.01 . 1 . . . . . 48 GLY H . 52171 1 491 . 1 . 1 48 48 GLY HA2 H 1 3.42 0.01 . 2 . . . . . 48 GLY HA2 . 52171 1 492 . 1 . 1 48 48 GLY HA3 H 1 3.91 0.01 . 2 . . . . . 48 GLY HA3 . 52171 1 493 . 1 . 1 48 48 GLY C C 13 172.99 0.01 . 1 . . . . . 48 GLY C . 52171 1 494 . 1 . 1 48 48 GLY CA C 13 45.15 0.01 . 1 . . . . . 48 GLY CA . 52171 1 495 . 1 . 1 48 48 GLY N N 15 106.70 0.01 . 1 . . . . . 48 GLY N . 52171 1 496 . 1 . 1 49 49 TYR H H 1 6.52 0.01 . 1 . . . . . 49 TYR H . 52171 1 497 . 1 . 1 49 49 TYR HA H 1 4.46 0.01 . 1 . . . . . 49 TYR HA . 52171 1 498 . 1 . 1 49 49 TYR HB2 H 1 2.50 0.01 . 2 . . . . . 49 TYR HB2 . 52171 1 499 . 1 . 1 49 49 TYR HB3 H 1 2.72 0.01 . 2 . . . . . 49 TYR HB3 . 52171 1 500 . 1 . 1 49 49 TYR HD1 H 1 7.17 0.01 . 3 . . . . . 49 TYR HD1 . 52171 1 501 . 1 . 1 49 49 TYR HE1 H 1 6.66 0.01 . 3 . . . . . 49 TYR HE1 . 52171 1 502 . 1 . 1 49 49 TYR C C 13 175.43 0.01 . 1 . . . . . 49 TYR C . 52171 1 503 . 1 . 1 49 49 TYR CA C 13 57.21 0.01 . 1 . . . . . 49 TYR CA . 52171 1 504 . 1 . 1 49 49 TYR CB C 13 40.55 0.01 . 1 . . . . . 49 TYR CB . 52171 1 505 . 1 . 1 49 49 TYR N N 15 116.30 0.01 . 1 . . . . . 49 TYR N . 52171 1 506 . 1 . 1 50 50 TRP H H 1 8.67 0.01 . 1 . . . . . 50 TRP H . 52171 1 507 . 1 . 1 50 50 TRP HA H 1 4.89 0.01 . 1 . . . . . 50 TRP HA . 52171 1 508 . 1 . 1 50 50 TRP HB2 H 1 3.04 0.01 . 2 . . . . . 50 TRP HB2 . 52171 1 509 . 1 . 1 50 50 TRP HB3 H 1 3.15 0.01 . 2 . . . . . 50 TRP HB3 . 52171 1 510 . 1 . 1 50 50 TRP HD1 H 1 7.18 0.01 . 1 . . . . . 50 TRP HD1 . 52171 1 511 . 1 . 1 50 50 TRP HE1 H 1 10.16 0.01 . 1 . . . . . 50 TRP HE1 . 52171 1 512 . 1 . 1 50 50 TRP HE3 H 1 7.82 0.01 . 1 . . . . . 50 TRP HE3 . 52171 1 513 . 1 . 1 50 50 TRP HZ2 H 1 7.59 0.01 . 1 . . . . . 50 TRP HZ2 . 52171 1 514 . 1 . 1 50 50 TRP HZ3 H 1 7.25 0.01 . 1 . . . . . 50 TRP HZ3 . 52171 1 515 . 1 . 1 50 50 TRP HH2 H 1 6.95 0.01 . 1 . . . . . 50 TRP HH2 . 52171 1 516 . 1 . 1 50 50 TRP C C 13 174.01 0.01 . 1 . . . . . 50 TRP C . 52171 1 517 . 1 . 1 50 50 TRP CA C 13 55.97 0.01 . 1 . . . . . 50 TRP CA . 52171 1 518 . 1 . 1 50 50 TRP CB C 13 30.56 0.01 . 1 . . . . . 50 TRP CB . 52171 1 519 . 1 . 1 50 50 TRP N N 15 124.30 0.01 . 1 . . . . . 50 TRP N . 52171 1 520 . 1 . 1 51 51 VAL H H 1 8.67 0.01 . 1 . . . . . 51 VAL H . 52171 1 521 . 1 . 1 51 51 VAL HA H 1 4.47 0.01 . 1 . . . . . 51 VAL HA . 52171 1 522 . 1 . 1 51 51 VAL HB H 1 1.91 0.01 . 1 . . . . . 51 VAL HB . 52171 1 523 . 1 . 1 51 51 VAL HG11 H 1 0.74 0.01 . 2 . . . . . 51 VAL MG1 . 52171 1 524 . 1 . 1 51 51 VAL HG12 H 1 0.74 0.01 . 2 . . . . . 51 VAL MG1 . 52171 1 525 . 1 . 1 51 51 VAL HG13 H 1 0.74 0.01 . 2 . . . . . 51 VAL MG1 . 52171 1 526 . 1 . 1 51 51 VAL C C 13 175.36 0.01 . 1 . . . . . 51 VAL C . 52171 1 527 . 1 . 1 51 51 VAL CA C 13 62.10 0.01 . 1 . . . . . 51 VAL CA . 52171 1 528 . 1 . 1 51 51 VAL CB C 13 30.75 0.01 . 1 . . . . . 51 VAL CB . 52171 1 529 . 1 . 1 51 51 VAL N N 15 123.20 0.01 . 1 . . . . . 51 VAL N . 52171 1 530 . 1 . 1 52 52 VAL H H 1 9.21 0.01 . 1 . . . . . 52 VAL H . 52171 1 531 . 1 . 1 52 52 VAL HA H 1 4.58 0.01 . 1 . . . . . 52 VAL HA . 52171 1 532 . 1 . 1 52 52 VAL HB H 1 2.03 0.01 . 1 . . . . . 52 VAL HB . 52171 1 533 . 1 . 1 52 52 VAL HG11 H 1 -0.07 0.01 . 2 . . . . . 52 VAL MG1 . 52171 1 534 . 1 . 1 52 52 VAL HG12 H 1 -0.07 0.01 . 2 . . . . . 52 VAL MG1 . 52171 1 535 . 1 . 1 52 52 VAL HG13 H 1 -0.07 0.01 . 2 . . . . . 52 VAL MG1 . 52171 1 536 . 1 . 1 52 52 VAL HG21 H 1 0.71 0.01 . 2 . . . . . 52 VAL MG2 . 52171 1 537 . 1 . 1 52 52 VAL HG22 H 1 0.71 0.01 . 2 . . . . . 52 VAL MG2 . 52171 1 538 . 1 . 1 52 52 VAL HG23 H 1 0.71 0.01 . 2 . . . . . 52 VAL MG2 . 52171 1 539 . 1 . 1 52 52 VAL C C 13 173.49 0.01 . 1 . . . . . 52 VAL C . 52171 1 540 . 1 . 1 52 52 VAL CA C 13 60.70 0.01 . 1 . . . . . 52 VAL CA . 52171 1 541 . 1 . 1 52 52 VAL CB C 13 33.25 0.01 . 1 . . . . . 52 VAL CB . 52171 1 542 . 1 . 1 52 52 VAL N N 15 127.80 0.01 . 1 . . . . . 52 VAL N . 52171 1 543 . 1 . 1 53 53 LEU H H 1 8.99 0.01 . 1 . . . . . 53 LEU H . 52171 1 544 . 1 . 1 53 53 LEU HA H 1 4.73 0.01 . 1 . . . . . 53 LEU HA . 52171 1 545 . 1 . 1 53 53 LEU HB2 H 1 1.80 0.01 . 2 . . . . . 53 LEU HB2 . 52171 1 546 . 1 . 1 53 53 LEU HB3 H 1 1.93 0.01 . 2 . . . . . 53 LEU HB3 . 52171 1 547 . 1 . 1 53 53 LEU HG H 1 1.47 0.01 . 1 . . . . . 53 LEU HG . 52171 1 548 . 1 . 1 53 53 LEU HD11 H 1 0.91 0.01 . 2 . . . . . 53 LEU MD1 . 52171 1 549 . 1 . 1 53 53 LEU HD12 H 1 0.91 0.01 . 2 . . . . . 53 LEU MD1 . 52171 1 550 . 1 . 1 53 53 LEU HD13 H 1 0.91 0.01 . 2 . . . . . 53 LEU MD1 . 52171 1 551 . 1 . 1 53 53 LEU HD21 H 1 1.17 0.01 . 2 . . . . . 53 LEU MD2 . 52171 1 552 . 1 . 1 53 53 LEU HD22 H 1 1.17 0.01 . 2 . . . . . 53 LEU MD2 . 52171 1 553 . 1 . 1 53 53 LEU HD23 H 1 1.17 0.01 . 2 . . . . . 53 LEU MD2 . 52171 1 554 . 1 . 1 53 53 LEU C C 13 175.81 0.01 . 1 . . . . . 53 LEU C . 52171 1 555 . 1 . 1 53 53 LEU CA C 13 54.71 0.01 . 1 . . . . . 53 LEU CA . 52171 1 556 . 1 . 1 53 53 LEU CB C 13 43.65 0.01 . 1 . . . . . 53 LEU CB . 52171 1 557 . 1 . 1 53 53 LEU N N 15 128.80 0.01 . 1 . . . . . 53 LEU N . 52171 1 558 . 1 . 1 54 54 PHE H H 1 9.12 0.01 . 1 . . . . . 54 PHE H . 52171 1 559 . 1 . 1 54 54 PHE HA H 1 5.10 0.01 . 1 . . . . . 54 PHE HA . 52171 1 560 . 1 . 1 54 54 PHE HB2 H 1 3.19 0.01 . 2 . . . . . 54 PHE HB2 . 52171 1 561 . 1 . 1 54 54 PHE HB3 H 1 3.72 0.01 . 2 . . . . . 54 PHE HB3 . 52171 1 562 . 1 . 1 54 54 PHE HD1 H 1 7.05 0.01 . 3 . . . . . 54 PHE HD1 . 52171 1 563 . 1 . 1 54 54 PHE HE1 H 1 7.44 0.01 . 3 . . . . . 54 PHE HE1 . 52171 1 564 . 1 . 1 54 54 PHE HZ H 1 7.31 0.01 . 1 . . . . . 54 PHE HZ . 52171 1 565 . 1 . 1 54 54 PHE C C 13 176.15 0.01 . 1 . . . . . 54 PHE C . 52171 1 566 . 1 . 1 54 54 PHE CA C 13 56.89 0.01 . 1 . . . . . 54 PHE CA . 52171 1 567 . 1 . 1 54 54 PHE CB C 13 41.35 0.01 . 1 . . . . . 54 PHE CB . 52171 1 568 . 1 . 1 54 54 PHE N N 15 128.70 0.01 . 1 . . . . . 54 PHE N . 52171 1 569 . 1 . 1 55 55 ASP H H 1 9.67 0.01 . 1 . . . . . 55 ASP H . 52171 1 570 . 1 . 1 55 55 ASP HA H 1 4.47 0.01 . 1 . . . . . 55 ASP HA . 52171 1 571 . 1 . 1 55 55 ASP HB2 H 1 2.83 0.01 . 2 . . . . . 55 ASP HB2 . 52171 1 572 . 1 . 1 55 55 ASP HB3 H 1 2.90 0.01 . 2 . . . . . 55 ASP HB3 . 52171 1 573 . 1 . 1 55 55 ASP C C 13 178.39 0.01 . 1 . . . . . 55 ASP C . 52171 1 574 . 1 . 1 55 55 ASP CA C 13 58.00 0.01 . 1 . . . . . 55 ASP CA . 52171 1 575 . 1 . 1 55 55 ASP CB C 13 39.65 0.01 . 1 . . . . . 55 ASP CB . 52171 1 576 . 1 . 1 55 55 ASP N N 15 122.38 0.01 . 1 . . . . . 55 ASP N . 52171 1 577 . 1 . 1 56 56 ARG H H 1 8.00 0.01 . 1 . . . . . 56 ARG H . 52171 1 578 . 1 . 1 56 56 ARG HA H 1 4.54 0.01 . 1 . . . . . 56 ARG HA . 52171 1 579 . 1 . 1 56 56 ARG HB2 H 1 1.75 0.01 . 2 . . . . . 56 ARG HB2 . 52171 1 580 . 1 . 1 56 56 ARG HB3 H 1 2.12 0.01 . 2 . . . . . 56 ARG HB3 . 52171 1 581 . 1 . 1 56 56 ARG HG2 H 1 1.24 0.01 . 2 . . . . . 56 ARG HG2 . 52171 1 582 . 1 . 1 56 56 ARG HG3 H 1 1.80 0.01 . 2 . . . . . 56 ARG HG3 . 52171 1 583 . 1 . 1 56 56 ARG HD2 H 1 3.32 0.01 . 2 . . . . . 56 ARG HD2 . 52171 1 584 . 1 . 1 56 56 ARG HD3 H 1 3.35 0.01 . 2 . . . . . 56 ARG HD3 . 52171 1 585 . 1 . 1 56 56 ARG HE H 1 7.40 0.01 . 1 . . . . . 56 ARG HE . 52171 1 586 . 1 . 1 56 56 ARG C C 13 175.35 0.01 . 1 . . . . . 56 ARG C . 52171 1 587 . 1 . 1 56 56 ARG CA C 13 55.53 0.01 . 1 . . . . . 56 ARG CA . 52171 1 588 . 1 . 1 56 56 ARG CB C 13 30.56 0.01 . 1 . . . . . 56 ARG CB . 52171 1 589 . 1 . 1 56 56 ARG N N 15 112.22 0.01 . 1 . . . . . 56 ARG N . 52171 1 590 . 1 . 1 57 57 GLY H H 1 7.66 0.01 . 1 . . . . . 57 GLY H . 52171 1 591 . 1 . 1 57 57 GLY HA2 H 1 3.82 0.01 . 2 . . . . . 57 GLY HA2 . 52171 1 592 . 1 . 1 57 57 GLY HA3 H 1 4.37 0.01 . 2 . . . . . 57 GLY HA3 . 52171 1 593 . 1 . 1 57 57 GLY C C 13 171.40 0.01 . 1 . . . . . 57 GLY C . 52171 1 594 . 1 . 1 57 57 GLY CA C 13 44.36 0.01 . 1 . . . . . 57 GLY CA . 52171 1 595 . 1 . 1 57 57 GLY N N 15 107.40 0.01 . 1 . . . . . 57 GLY N . 52171 1 596 . 1 . 1 58 58 SER H H 1 7.93 0.01 . 1 . . . . . 58 SER H . 52171 1 597 . 1 . 1 58 58 SER HA H 1 5.89 0.01 . 1 . . . . . 58 SER HA . 52171 1 598 . 1 . 1 58 58 SER HB2 H 1 3.39 0.01 . 2 . . . . . 58 SER HB2 . 52171 1 599 . 1 . 1 58 58 SER HB3 H 1 3.54 0.01 . 2 . . . . . 58 SER HB3 . 52171 1 600 . 1 . 1 58 58 SER C C 13 174.19 0.01 . 1 . . . . . 58 SER C . 52171 1 601 . 1 . 1 58 58 SER CA C 13 57.10 0.01 . 1 . . . . . 58 SER CA . 52171 1 602 . 1 . 1 58 58 SER CB C 13 63.85 0.01 . 1 . . . . . 58 SER CB . 52171 1 603 . 1 . 1 58 58 SER N N 15 113.90 0.01 . 1 . . . . . 58 SER N . 52171 1 604 . 1 . 1 59 59 PHE H H 1 9.10 0.01 . 1 . . . . . 59 PHE H . 52171 1 605 . 1 . 1 59 59 PHE HA H 1 5.15 0.01 . 1 . . . . . 59 PHE HA . 52171 1 606 . 1 . 1 59 59 PHE HB2 H 1 2.54 0.01 . 2 . . . . . 59 PHE HB2 . 52171 1 607 . 1 . 1 59 59 PHE HB3 H 1 3.27 0.01 . 2 . . . . . 59 PHE HB3 . 52171 1 608 . 1 . 1 59 59 PHE HD1 H 1 7.16 0.01 . 3 . . . . . 59 PHE HD1 . 52171 1 609 . 1 . 1 59 59 PHE HE1 H 1 6.88 0.01 . 3 . . . . . 59 PHE HE1 . 52171 1 610 . 1 . 1 59 59 PHE HZ H 1 7.52 0.01 . 1 . . . . . 59 PHE HZ . 52171 1 611 . 1 . 1 59 59 PHE C C 13 173.18 0.01 . 1 . . . . . 59 PHE C . 52171 1 612 . 1 . 1 59 59 PHE CA C 13 56.870 0.01 . 1 . . . . . 59 PHE CA . 52171 1 613 . 1 . 1 59 59 PHE CB C 13 44.250 0.01 . 1 . . . . . 59 PHE CB . 52171 1 614 . 1 . 1 59 59 PHE N N 15 122.41 0.01 . 1 . . . . . 59 PHE N . 52171 1 615 . 1 . 1 60 60 LEU H H 1 8.48 0.01 . 1 . . . . . 60 LEU H . 52171 1 616 . 1 . 1 60 60 LEU HA H 1 5.39 0.01 . 1 . . . . . 60 LEU HA . 52171 1 617 . 1 . 1 60 60 LEU HB2 H 1 1.68 0.01 . 2 . . . . . 60 LEU HB2 . 52171 1 618 . 1 . 1 60 60 LEU HB3 H 1 1.97 0.01 . 2 . . . . . 60 LEU HB3 . 52171 1 619 . 1 . 1 60 60 LEU HG H 1 1.55 0.01 . 1 . . . . . 60 LEU HG . 52171 1 620 . 1 . 1 60 60 LEU HD11 H 1 0.70 0.01 . 2 . . . . . 60 LEU MD1 . 52171 1 621 . 1 . 1 60 60 LEU HD12 H 1 0.70 0.01 . 2 . . . . . 60 LEU MD1 . 52171 1 622 . 1 . 1 60 60 LEU HD13 H 1 0.70 0.01 . 2 . . . . . 60 LEU MD1 . 52171 1 623 . 1 . 1 60 60 LEU HD21 H 1 1.17 0.01 . 2 . . . . . 60 LEU MD2 . 52171 1 624 . 1 . 1 60 60 LEU HD22 H 1 1.17 0.01 . 2 . . . . . 60 LEU MD2 . 52171 1 625 . 1 . 1 60 60 LEU HD23 H 1 1.17 0.01 . 2 . . . . . 60 LEU MD2 . 52171 1 626 . 1 . 1 60 60 LEU C C 13 176.59 0.01 . 1 . . . . . 60 LEU C . 52171 1 627 . 1 . 1 60 60 LEU CA C 13 53.20 0.01 . 1 . . . . . 60 LEU CA . 52171 1 628 . 1 . 1 60 60 LEU CB C 13 42.45 0.01 . 1 . . . . . 60 LEU CB . 52171 1 629 . 1 . 1 60 60 LEU N N 15 120.90 0.01 . 1 . . . . . 60 LEU N . 52171 1 630 . 1 . 1 61 61 LEU H H 1 9.62 0.01 . 1 . . . . . 61 LEU H . 52171 1 631 . 1 . 1 61 61 LEU HA H 1 5.19 0.01 . 1 . . . . . 61 LEU HA . 52171 1 632 . 1 . 1 61 61 LEU HB2 H 1 1.56 0.01 . 2 . . . . . 61 LEU HB2 . 52171 1 633 . 1 . 1 61 61 LEU HB3 H 1 1.78 0.01 . 2 . . . . . 61 LEU HB3 . 52171 1 634 . 1 . 1 61 61 LEU HG H 1 1.41 0.01 . 1 . . . . . 61 LEU HG . 52171 1 635 . 1 . 1 61 61 LEU HD11 H 1 0.39 0.01 . 2 . . . . . 61 LEU MD1 . 52171 1 636 . 1 . 1 61 61 LEU HD12 H 1 0.39 0.01 . 2 . . . . . 61 LEU MD1 . 52171 1 637 . 1 . 1 61 61 LEU HD13 H 1 0.39 0.01 . 2 . . . . . 61 LEU MD1 . 52171 1 638 . 1 . 1 61 61 LEU HD21 H 1 0.94 0.01 . 2 . . . . . 61 LEU MD2 . 52171 1 639 . 1 . 1 61 61 LEU HD22 H 1 0.94 0.01 . 2 . . . . . 61 LEU MD2 . 52171 1 640 . 1 . 1 61 61 LEU HD23 H 1 0.94 0.01 . 2 . . . . . 61 LEU MD2 . 52171 1 641 . 1 . 1 61 61 LEU C C 13 173.05 0.01 . 1 . . . . . 61 LEU C . 52171 1 642 . 1 . 1 61 61 LEU CA C 13 53.340 0.01 . 1 . . . . . 61 LEU CA . 52171 1 643 . 1 . 1 61 61 LEU CB C 13 47.750 0.01 . 1 . . . . . 61 LEU CB . 52171 1 644 . 1 . 1 61 61 LEU N N 15 126.20 0.01 . 1 . . . . . 61 LEU N . 52171 1 645 . 1 . 1 62 62 ASP H H 1 8.78 0.01 . 1 . . . . . 62 ASP H . 52171 1 646 . 1 . 1 62 62 ASP HA H 1 5.02 0.01 . 1 . . . . . 62 ASP HA . 52171 1 647 . 1 . 1 62 62 ASP HB2 H 1 2.81 0.01 . 2 . . . . . 62 ASP HB2 . 52171 1 648 . 1 . 1 62 62 ASP C C 13 174.00 0.01 . 1 . . . . . 62 ASP C . 52171 1 649 . 1 . 1 62 62 ASP CA C 13 53.55 0.01 . 1 . . . . . 62 ASP CA . 52171 1 650 . 1 . 1 62 62 ASP CB C 13 42.75 0.01 . 1 . . . . . 62 ASP CB . 52171 1 651 . 1 . 1 62 62 ASP N N 15 121.00 0.01 . 1 . . . . . 62 ASP N . 52171 1 652 . 1 . 1 63 63 THR H H 1 8.56 0.01 . 1 . . . . . 63 THR H . 52171 1 653 . 1 . 1 63 63 THR HA H 1 3.86 0.01 . 1 . . . . . 63 THR HA . 52171 1 654 . 1 . 1 63 63 THR HB H 1 4.29 0.01 . 1 . . . . . 63 THR HB . 52171 1 655 . 1 . 1 63 63 THR HG21 H 1 1.38 0.01 . 1 . . . . . 63 THR MG . 52171 1 656 . 1 . 1 63 63 THR HG22 H 1 1.38 0.01 . 1 . . . . . 63 THR MG . 52171 1 657 . 1 . 1 63 63 THR HG23 H 1 1.38 0.01 . 1 . . . . . 63 THR MG . 52171 1 658 . 1 . 1 63 63 THR C C 13 175.14 0.01 . 1 . . . . . 63 THR C . 52171 1 659 . 1 . 1 63 63 THR CA C 13 67.35 0.01 . 1 . . . . . 63 THR CA . 52171 1 660 . 1 . 1 63 63 THR CB C 13 69.80 0.01 . 1 . . . . . 63 THR CB . 52171 1 661 . 1 . 1 63 63 THR N N 15 117.70 0.01 . 1 . . . . . 63 THR N . 52171 1 662 . 1 . 1 64 64 GLN H H 1 8.83 0.01 . 1 . . . . . 64 GLN H . 52171 1 663 . 1 . 1 64 64 GLN HA H 1 4.16 0.01 . 1 . . . . . 64 GLN HA . 52171 1 664 . 1 . 1 64 64 GLN HB2 H 1 1.70 0.01 . 2 . . . . . 64 GLN HB2 . 52171 1 665 . 1 . 1 64 64 GLN HB3 H 1 1.88 0.01 . 2 . . . . . 64 GLN HB3 . 52171 1 666 . 1 . 1 64 64 GLN HG2 H 1 2.46 0.01 . 2 . . . . . 64 GLN HG2 . 52171 1 667 . 1 . 1 64 64 GLN HG3 H 1 2.60 0.01 . 2 . . . . . 64 GLN HG3 . 52171 1 668 . 1 . 1 64 64 GLN HE21 H 1 7.01 0.01 . 2 . . . . . 64 GLN HE21 . 52171 1 669 . 1 . 1 64 64 GLN HE22 H 1 7.59 0.01 . 2 . . . . . 64 GLN HE22 . 52171 1 670 . 1 . 1 64 64 GLN C C 13 176.15 0.01 . 1 . . . . . 64 GLN C . 52171 1 671 . 1 . 1 64 64 GLN CA C 13 57.85 0.01 . 1 . . . . . 64 GLN CA . 52171 1 672 . 1 . 1 64 64 GLN CB C 13 28.05 0.01 . 1 . . . . . 64 GLN CB . 52171 1 673 . 1 . 1 64 64 GLN N N 15 116.2 0.01 . 1 . . . . . 64 GLN N . 52171 1 674 . 1 . 1 65 65 PHE H H 1 7.73 0.01 . 1 . . . . . 65 PHE H . 52171 1 675 . 1 . 1 65 65 PHE HA H 1 4.64 0.01 . 1 . . . . . 65 PHE HA . 52171 1 676 . 1 . 1 65 65 PHE HB2 H 1 2.78 0.01 . 2 . . . . . 65 PHE HB2 . 52171 1 677 . 1 . 1 65 65 PHE HB3 H 1 3.62 0.01 . 2 . . . . . 65 PHE HB3 . 52171 1 678 . 1 . 1 65 65 PHE HD1 H 1 7.25 0.01 . 3 . . . . . 65 PHE HD1 . 52171 1 679 . 1 . 1 65 65 PHE HE1 H 1 7.48 0.01 . 3 . . . . . 65 PHE HE1 . 52171 1 680 . 1 . 1 65 65 PHE HZ H 1 7.35 0.01 . 1 . . . . . 65 PHE HZ . 52171 1 681 . 1 . 1 65 65 PHE C C 13 173.56 0.01 . 1 . . . . . 65 PHE C . 52171 1 682 . 1 . 1 65 65 PHE CA C 13 58.76 0.01 . 1 . . . . . 65 PHE CA . 52171 1 683 . 1 . 1 65 65 PHE CB C 13 39.25 0.01 . 1 . . . . . 65 PHE CB . 52171 1 684 . 1 . 1 65 65 PHE N N 15 116.80 0.01 . 1 . . . . . 65 PHE N . 52171 1 685 . 1 . 1 66 66 LEU H H 1 7.92 0.01 . 1 . . . . . 66 LEU H . 52171 1 686 . 1 . 1 66 66 LEU HA H 1 5.41 0.01 . 1 . . . . . 66 LEU HA . 52171 1 687 . 1 . 1 66 66 LEU HB2 H 1 1.81 0.01 . 2 . . . . . 66 LEU HB2 . 52171 1 688 . 1 . 1 66 66 LEU HB3 H 1 1.96 0.01 . 2 . . . . . 66 LEU HB3 . 52171 1 689 . 1 . 1 66 66 LEU HG H 1 1.68 0.01 . 1 . . . . . 66 LEU HG . 52171 1 690 . 1 . 1 66 66 LEU HD11 H 1 0.39 0.01 . 2 . . . . . 66 LEU MD1 . 52171 1 691 . 1 . 1 66 66 LEU HD12 H 1 0.39 0.01 . 2 . . . . . 66 LEU MD1 . 52171 1 692 . 1 . 1 66 66 LEU HD13 H 1 0.39 0.01 . 2 . . . . . 66 LEU MD1 . 52171 1 693 . 1 . 1 66 66 LEU HD21 H 1 0.81 0.01 . 2 . . . . . 66 LEU MD2 . 52171 1 694 . 1 . 1 66 66 LEU HD22 H 1 0.81 0.01 . 2 . . . . . 66 LEU MD2 . 52171 1 695 . 1 . 1 66 66 LEU HD23 H 1 0.81 0.01 . 2 . . . . . 66 LEU MD2 . 52171 1 696 . 1 . 1 66 66 LEU C C 13 176.02 0.01 . 1 . . . . . 66 LEU C . 52171 1 697 . 1 . 1 66 66 LEU CA C 13 53.41 0.01 . 1 . . . . . 66 LEU CA . 52171 1 698 . 1 . 1 66 66 LEU CB C 13 46.95 0.01 . 1 . . . . . 66 LEU CB . 52171 1 699 . 1 . 1 66 66 LEU N N 15 119.51 0.01 . 1 . . . . . 66 LEU N . 52171 1 700 . 1 . 1 67 67 SER H H 1 8.52 0.01 . 1 . . . . . 67 SER H . 52171 1 701 . 1 . 1 67 67 SER HA H 1 4.98 0.01 . 1 . . . . . 67 SER HA . 52171 1 702 . 1 . 1 67 67 SER HB2 H 1 3.78 0.01 . 2 . . . . . 67 SER HB2 . 52171 1 703 . 1 . 1 67 67 SER HB3 H 1 3.89 0.01 . 2 . . . . . 67 SER HB3 . 52171 1 704 . 1 . 1 67 67 SER C C 13 173.75 0.01 . 1 . . . . . 67 SER C . 52171 1 705 . 1 . 1 67 67 SER CA C 13 56.73 0.01 . 1 . . . . . 67 SER CA . 52171 1 706 . 1 . 1 67 67 SER CB C 13 65.65 0.01 . 1 . . . . . 67 SER CB . 52171 1 707 . 1 . 1 67 67 SER N N 15 112.81 0.01 . 1 . . . . . 67 SER N . 52171 1 708 . 1 . 1 68 68 LYS H H 1 9.16 0.01 . 1 . . . . . 68 LYS H . 52171 1 709 . 1 . 1 68 68 LYS HA H 1 4.42 0.01 . 1 . . . . . 68 LYS HA . 52171 1 710 . 1 . 1 68 68 LYS HB2 H 1 1.89 0.01 . 2 . . . . . 68 LYS HB2 . 52171 1 711 . 1 . 1 68 68 LYS HG2 H 1 1.36 0.01 . 2 . . . . . 68 LYS HG2 . 52171 1 712 . 1 . 1 68 68 LYS HD2 H 1 1.62 0.01 . 2 . . . . . 68 LYS HD2 . 52171 1 713 . 1 . 1 68 68 LYS HD3 H 1 1.65 0.01 . 2 . . . . . 68 LYS HD3 . 52171 1 714 . 1 . 1 68 68 LYS C C 13 176.39 0.01 . 1 . . . . . 68 LYS C . 52171 1 715 . 1 . 1 68 68 LYS CA C 13 57.88 0.01 . 1 . . . . . 68 LYS CA . 52171 1 716 . 1 . 1 68 68 LYS CB C 13 33.15 0.01 . 1 . . . . . 68 LYS CB . 52171 1 717 . 1 . 1 68 68 LYS N N 15 125.50 0.01 . 1 . . . . . 68 LYS N . 52171 1 718 . 1 . 1 69 69 VAL H H 1 8.33 0.01 . 1 . . . . . 69 VAL H . 52171 1 719 . 1 . 1 69 69 VAL HA H 1 4.09 0.01 . 1 . . . . . 69 VAL HA . 52171 1 720 . 1 . 1 69 69 VAL HB H 1 1.91 0.01 . 1 . . . . . 69 VAL HB . 52171 1 721 . 1 . 1 69 69 VAL HG11 H 1 0.43 0.01 . 2 . . . . . 69 VAL MG1 . 52171 1 722 . 1 . 1 69 69 VAL HG12 H 1 0.43 0.01 . 2 . . . . . 69 VAL MG1 . 52171 1 723 . 1 . 1 69 69 VAL HG13 H 1 0.43 0.01 . 2 . . . . . 69 VAL MG1 . 52171 1 724 . 1 . 1 69 69 VAL HG21 H 1 0.88 0.01 . 2 . . . . . 69 VAL MG2 . 52171 1 725 . 1 . 1 69 69 VAL HG22 H 1 0.88 0.01 . 2 . . . . . 69 VAL MG2 . 52171 1 726 . 1 . 1 69 69 VAL HG23 H 1 0.88 0.01 . 2 . . . . . 69 VAL MG2 . 52171 1 727 . 1 . 1 69 69 VAL C C 13 175.49 0.01 . 1 . . . . . 69 VAL C . 52171 1 728 . 1 . 1 69 69 VAL CA C 13 62.87 0.01 . 1 . . . . . 69 VAL CA . 52171 1 729 . 1 . 1 69 69 VAL CB C 13 32.05 0.01 . 1 . . . . . 69 VAL CB . 52171 1 730 . 1 . 1 69 69 VAL N N 15 125.20 0.01 . 1 . . . . . 69 VAL N . 52171 1 731 . 1 . 1 70 70 GLU H H 1 8.67 0.01 . 1 . . . . . 70 GLU H . 52171 1 732 . 1 . 1 70 70 GLU HA H 1 4.42 0.01 . 1 . . . . . 70 GLU HA . 52171 1 733 . 1 . 1 70 70 GLU HB2 H 1 2.01 0.01 . 2 . . . . . 70 GLU HB2 . 52171 1 734 . 1 . 1 70 70 GLU HB3 H 1 2.09 0.01 . 2 . . . . . 70 GLU HB3 . 52171 1 735 . 1 . 1 70 70 GLU HG2 H 1 2.22 0.01 . 2 . . . . . 70 GLU HG2 . 52171 1 736 . 1 . 1 70 70 GLU HG3 H 1 2.32 0.01 . 2 . . . . . 70 GLU HG3 . 52171 1 737 . 1 . 1 70 70 GLU C C 13 175.96 0.01 . 1 . . . . . 70 GLU C . 52171 1 738 . 1 . 1 70 70 GLU CA C 13 55.96 0.01 . 1 . . . . . 70 GLU CA . 52171 1 739 . 1 . 1 70 70 GLU CB C 13 30.35 0.01 . 1 . . . . . 70 GLU CB . 52171 1 740 . 1 . 1 70 70 GLU N N 15 125.75 0.01 . 1 . . . . . 70 GLU N . 52171 1 741 . 1 . 1 71 71 SER H H 1 8.52 0.01 . 1 . . . . . 71 SER H . 52171 1 742 . 1 . 1 71 71 SER HA H 1 4.43 0.01 . 1 . . . . . 71 SER HA . 52171 1 743 . 1 . 1 71 71 SER HB2 H 1 3.90 0.01 . 2 . . . . . 71 SER HB2 . 52171 1 744 . 1 . 1 71 71 SER HB3 H 1 3.93 0.01 . 2 . . . . . 71 SER HB3 . 52171 1 745 . 1 . 1 71 71 SER C C 13 174.98 0.01 . 1 . . . . . 71 SER C . 52171 1 746 . 1 . 1 71 71 SER CA C 13 58.44 0.01 . 1 . . . . . 71 SER CA . 52171 1 747 . 1 . 1 71 71 SER CB C 13 62.85 0.01 . 1 . . . . . 71 SER CB . 52171 1 748 . 1 . 1 71 71 SER N N 15 117.70 0.01 . 1 . . . . . 71 SER N . 52171 1 749 . 1 . 1 72 72 GLY H H 1 8.56 0.01 . 1 . . . . . 72 GLY H . 52171 1 750 . 1 . 1 72 72 GLY HA2 H 1 4.00 0.01 . 2 . . . . . 72 GLY HA2 . 52171 1 751 . 1 . 1 72 72 GLY HA3 H 1 4.57 0.01 . 2 . . . . . 72 GLY HA3 . 52171 1 752 . 1 . 1 72 72 GLY C C 13 173.65 0.01 . 1 . . . . . 72 GLY C . 52171 1 753 . 1 . 1 72 72 GLY CA C 13 45.22 0.01 . 1 . . . . . 72 GLY CA . 52171 1 754 . 1 . 1 72 72 GLY N N 15 110.91 0.01 . 1 . . . . . 72 GLY N . 52171 1 755 . 1 . 1 73 73 ALA H H 1 8.23 0.01 . 1 . . . . . 73 ALA H . 52171 1 756 . 1 . 1 73 73 ALA HA H 1 4.40 0.01 . 1 . . . . . 73 ALA HA . 52171 1 757 . 1 . 1 73 73 ALA HB1 H 1 1.43 0.01 . 1 . . . . . 73 ALA MB . 52171 1 758 . 1 . 1 73 73 ALA HB2 H 1 1.43 0.01 . 1 . . . . . 73 ALA MB . 52171 1 759 . 1 . 1 73 73 ALA HB3 H 1 1.43 0.01 . 1 . . . . . 73 ALA MB . 52171 1 760 . 1 . 1 73 73 ALA C C 13 177.85 0.01 . 1 . . . . . 73 ALA C . 52171 1 761 . 1 . 1 73 73 ALA CA C 13 52.43 0.01 . 1 . . . . . 73 ALA CA . 52171 1 762 . 1 . 1 73 73 ALA CB C 13 19.55 0.01 . 1 . . . . . 73 ALA CB . 52171 1 763 . 1 . 1 73 73 ALA N N 15 123.62 0.01 . 1 . . . . . 73 ALA N . 52171 1 764 . 1 . 1 74 74 SER H H 1 8.33 0.01 . 1 . . . . . 74 SER H . 52171 1 765 . 1 . 1 74 74 SER HA H 1 4.71 0.01 . 1 . . . . . 74 SER HA . 52171 1 766 . 1 . 1 74 74 SER HB2 H 1 3.53 0.01 . 2 . . . . . 74 SER HB2 . 52171 1 767 . 1 . 1 74 74 SER HB3 H 1 3.81 0.01 . 2 . . . . . 74 SER HB3 . 52171 1 768 . 1 . 1 74 74 SER C C 13 174.44 0.01 . 1 . . . . . 74 SER C . 52171 1 769 . 1 . 1 74 74 SER CA C 13 58.170 0.01 . 1 . . . . . 74 SER CA . 52171 1 770 . 1 . 1 74 74 SER CB C 13 63.55 0.01 . 1 . . . . . 74 SER CB . 52171 1 771 . 1 . 1 74 74 SER N N 15 115.30 0.01 . 1 . . . . . 74 SER N . 52171 1 772 . 1 . 1 75 75 SER H H 1 8.38 0.01 . 1 . . . . . 75 SER H . 52171 1 773 . 1 . 1 75 75 SER HA H 1 4.40 0.01 . 1 . . . . . 75 SER HA . 52171 1 774 . 1 . 1 75 75 SER N N 15 117.28 0.01 . 1 . . . . . 75 SER N . 52171 1 775 . 1 . 1 76 76 SER HA H 1 4.98 0.01 . 1 . . . . . 76 SER HA . 52171 1 776 . 1 . 1 76 76 SER HB2 H 1 3.99 0.01 . 2 . . . . . 76 SER HB2 . 52171 1 777 . 1 . 1 76 76 SER C C 13 174.13 0.01 . 1 . . . . . 76 SER C . 52171 1 778 . 1 . 1 76 76 SER CA C 13 58.150 0.01 . 1 . . . . . 76 SER CA . 52171 1 779 . 1 . 1 76 76 SER CB C 13 63.850 0.01 . 1 . . . . . 76 SER CB . 52171 1 780 . 1 . 1 76 76 SER N N 15 117.28 0.01 . 1 . . . . . 76 SER N . 52171 1 781 . 1 . 1 77 77 GLU H H 1 8.33 0.01 . 1 . . . . . 77 GLU H . 52171 1 782 . 1 . 1 77 77 GLU HB2 H 1 1.78 0.01 . 2 . . . . . 77 GLU HB2 . 52171 1 783 . 1 . 1 77 77 GLU HB3 H 1 2.11 0.01 . 2 . . . . . 77 GLU HB3 . 52171 1 784 . 1 . 1 77 77 GLU HG2 H 1 2.29 0.01 . 2 . . . . . 77 GLU HG2 . 52171 1 785 . 1 . 1 77 77 GLU HG3 H 1 2.40 0.01 . 2 . . . . . 77 GLU HG3 . 52171 1 786 . 1 . 1 77 77 GLU C C 13 175.70 0.01 . 1 . . . . . 77 GLU C . 52171 1 787 . 1 . 1 77 77 GLU CA C 13 56.32 0.01 . 1 . . . . . 77 GLU CA . 52171 1 788 . 1 . 1 77 77 GLU CB C 13 30.25 0.01 . 1 . . . . . 77 GLU CB . 52171 1 789 . 1 . 1 77 77 GLU N N 15 122.50 0.01 . 1 . . . . . 77 GLU N . 52171 1 790 . 1 . 1 78 78 GLY H H 1 8.03 0.01 . 1 . . . . . 78 GLY H . 52171 1 791 . 1 . 1 78 78 GLY HA2 H 1 3.83 0.01 . 2 . . . . . 78 GLY HA2 . 52171 1 792 . 1 . 1 78 78 GLY CA C 13 46.02 0.01 . 1 . . . . . 78 GLY CA . 52171 1 793 . 1 . 1 78 78 GLY N N 15 115.80 0.01 . 1 . . . . . 78 GLY N . 52171 1 stop_ save_