data_51227 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51227 _Entry.Title ; Backbone and side-chain chemical shift assignment of N-terminal domain (nMazE6) of mycobacterial antitoxin MazE6 from MazEF6 TA system ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-10 _Entry.Accession_date 2021-12-10 _Entry.Last_release_date 2021-12-10 _Entry.Original_release_date 2021-12-10 _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 . _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_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 Khushboo Kumari . . . 0000-0003-2827-5455 51227 2 Siddhartha Sarma . P. . 0000-0001-7619-8904 51227 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indian Institute of Science (Bangalore)' . 51227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 180 51227 '15N chemical shifts' 53 51227 '1H chemical shifts' 275 51227 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 . . 2022-09-20 . original BMRB . 51227 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51226 'mycobacterial antitoxin MazE6 from MazEF6 TA system' 51227 NCBI 14515890 'Antitoxin MazE6' 51227 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51227 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36109664 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and mutational analysis of MazE6-operator DNA complex provide insights into autoregulation of toxin-antitoxin systems ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 963 _Citation.Page_last 963 _Citation.Year 2022 _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 Khushboo Kumari . . . . 51227 1 2 Siddhartha Sarma . . . . 51227 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51227 _Assembly.ID 1 _Assembly.Name nMazE6 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'Chain A' 1 $entity_1 . . yes native no no 1 . . 51227 1 2 'Chain B' 1 $entity_1 . . yes native no no 1 . . 51227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51227 _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 ; SGSMKTAISLPDETFDRVSR RASELGMSRSEFFTKAAQRY LHELDAQLLTGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Three residues (SGS) at the start of this sequence come from the affinity tag, and they have been numbered as -2, -1, and 0 respectively. ; _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 52 _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_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 -2 SER . 51227 1 2 -1 GLY . 51227 1 3 0 SER . 51227 1 4 1 MET . 51227 1 5 2 LYS . 51227 1 6 3 THR . 51227 1 7 4 ALA . 51227 1 8 5 ILE . 51227 1 9 6 SER . 51227 1 10 7 LEU . 51227 1 11 8 PRO . 51227 1 12 9 ASP . 51227 1 13 10 GLU . 51227 1 14 11 THR . 51227 1 15 12 PHE . 51227 1 16 13 ASP . 51227 1 17 14 ARG . 51227 1 18 15 VAL . 51227 1 19 16 SER . 51227 1 20 17 ARG . 51227 1 21 18 ARG . 51227 1 22 19 ALA . 51227 1 23 20 SER . 51227 1 24 21 GLU . 51227 1 25 22 LEU . 51227 1 26 23 GLY . 51227 1 27 24 MET . 51227 1 28 25 SER . 51227 1 29 26 ARG . 51227 1 30 27 SER . 51227 1 31 28 GLU . 51227 1 32 29 PHE . 51227 1 33 30 PHE . 51227 1 34 31 THR . 51227 1 35 32 LYS . 51227 1 36 33 ALA . 51227 1 37 34 ALA . 51227 1 38 35 GLN . 51227 1 39 36 ARG . 51227 1 40 37 TYR . 51227 1 41 38 LEU . 51227 1 42 39 HIS . 51227 1 43 40 GLU . 51227 1 44 41 LEU . 51227 1 45 42 ASP . 51227 1 46 43 ALA . 51227 1 47 44 GLN . 51227 1 48 45 LEU . 51227 1 49 46 LEU . 51227 1 50 47 THR . 51227 1 51 48 GLY . 51227 1 52 49 GLN . 51227 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 51227 1 . GLY 2 2 51227 1 . SER 3 3 51227 1 . MET 4 4 51227 1 . LYS 5 5 51227 1 . THR 6 6 51227 1 . ALA 7 7 51227 1 . ILE 8 8 51227 1 . SER 9 9 51227 1 . LEU 10 10 51227 1 . PRO 11 11 51227 1 . ASP 12 12 51227 1 . GLU 13 13 51227 1 . THR 14 14 51227 1 . PHE 15 15 51227 1 . ASP 16 16 51227 1 . ARG 17 17 51227 1 . VAL 18 18 51227 1 . SER 19 19 51227 1 . ARG 20 20 51227 1 . ARG 21 21 51227 1 . ALA 22 22 51227 1 . SER 23 23 51227 1 . GLU 24 24 51227 1 . LEU 25 25 51227 1 . GLY 26 26 51227 1 . MET 27 27 51227 1 . SER 28 28 51227 1 . ARG 29 29 51227 1 . SER 30 30 51227 1 . GLU 31 31 51227 1 . PHE 32 32 51227 1 . PHE 33 33 51227 1 . THR 34 34 51227 1 . LYS 35 35 51227 1 . ALA 36 36 51227 1 . ALA 37 37 51227 1 . GLN 38 38 51227 1 . ARG 39 39 51227 1 . TYR 40 40 51227 1 . LEU 41 41 51227 1 . HIS 42 42 51227 1 . GLU 43 43 51227 1 . LEU 44 44 51227 1 . ASP 45 45 51227 1 . ALA 46 46 51227 1 . GLN 47 47 51227 1 . LEU 48 48 51227 1 . LEU 49 49 51227 1 . THR 50 50 51227 1 . GLY 51 51 51227 1 . GLN 52 52 51227 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 51227 _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 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis H37Rv . . . . . . . . . . mazE6 . 51227 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 51227 _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(DE3) . . plasmid . . pET21(a) . . . 51227 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51227 _Sample.ID 1 _Sample.Name 'Unlabeled nMazE6' _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 nMazE6 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 51227 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51227 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51227 1 6 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 51227 1 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51227 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51227 _Sample.ID 2 _Sample.Name 15N-nMazE6 _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 nMazE6 '[U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51227 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51227 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51227 2 6 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 51227 2 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51227 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51227 _Sample.ID 3 _Sample.Name '13C, 15N- nMazE6' _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 nMazE6 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51227 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 3 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51227 3 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51227 3 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51227 3 6 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 51227 3 7 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51227 3 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 51227 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample condition_1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 51227 1 pressure 1 . atm 51227 1 temperature 298 . K 51227 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51227 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data Acquisition' . 51227 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51227 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data processing' . 51227 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51227 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51227 3 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 51227 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent DDS2 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DDS2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '14.1 T' 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 51227 _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-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 2 '3D HNCACB' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 3 '3D CC(CO)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 4 '3D HNCO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 6 '3D H(CCO)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 7 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 8 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 9 '13C, 15N simultaneous edited NOESY' no no yes . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 1 10 '3D HCCH-TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51227 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 51227 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shift ref_1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51227 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51227 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51227 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 51227 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical Shift List_1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 51227 1 2 '3D HNCACB' . . . 51227 1 3 '3D CC(CO)NH' . . . 51227 1 4 '3D HNCO' . . . 51227 1 5 '3D HN(CA)CO' . . . 51227 1 6 '3D H(CCO)NH' . . . 51227 1 7 '2D 1H-1H TOCSY' . . . 51227 1 8 '2D 1H-1H NOESY' . . . 51227 1 9 '13C, 15N simultaneous edited NOESY' . . . 51227 1 10 '3D HCCH-TOCSY' . . . 51227 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 . . 51227 1 2 $software_2 . . 51227 1 3 $software_3 . . 51227 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 4 4 MET HA H 1 4.494 0.013 . 1 . . . . . 1 MET HA . 51227 1 2 . 1 . 1 4 4 MET HB2 H 1 1.890 0.003 . 1 . . . . . 1 MET HB2 . 51227 1 3 . 1 . 1 4 4 MET C C 13 174.323 0.000 . 1 . . . . . 1 MET C . 51227 1 4 . 1 . 1 4 4 MET CA C 13 53.868 0.044 . 1 . . . . . 1 MET CA . 51227 1 5 . 1 . 1 4 4 MET CB C 13 33.989 0.000 . 1 . . . . . 1 MET CB . 51227 1 6 . 1 . 1 4 4 MET CG C 13 31.231 0.000 . 1 . . . . . 1 MET CG . 51227 1 7 . 1 . 1 4 4 MET N N 15 124.538 0.004 . 1 . . . . . 1 MET N . 51227 1 8 . 1 . 1 5 5 LYS H H 1 8.077 0.008 . 1 . . . . . 2 LYS H . 51227 1 9 . 1 . 1 5 5 LYS HA H 1 4.879 0.017 . 1 . . . . . 2 LYS HA . 51227 1 10 . 1 . 1 5 5 LYS HG2 H 1 1.127 0.018 . 2 . . . . . 2 LYS HG2 . 51227 1 11 . 1 . 1 5 5 LYS HG3 H 1 1.195 0.004 . 2 . . . . . 2 LYS HG3 . 51227 1 12 . 1 . 1 5 5 LYS HD2 H 1 1.433 0.008 . 2 . . . . . 2 LYS HD2 . 51227 1 13 . 1 . 1 5 5 LYS HD3 H 1 1.486 0.006 . 2 . . . . . 2 LYS HD3 . 51227 1 14 . 1 . 1 5 5 LYS HE2 H 1 2.719 0.012 . 1 . . . . . 2 LYS HE2 . 51227 1 15 . 1 . 1 5 5 LYS C C 13 176.038 0.001 . 1 . . . . . 2 LYS C . 51227 1 16 . 1 . 1 5 5 LYS CA C 13 55.146 0.175 . 1 . . . . . 2 LYS CA . 51227 1 17 . 1 . 1 5 5 LYS CB C 13 33.941 0.016 . 1 . . . . . 2 LYS CB . 51227 1 18 . 1 . 1 5 5 LYS CG C 13 25.000 0.000 . 1 . . . . . 2 LYS CG . 51227 1 19 . 1 . 1 5 5 LYS CD C 13 29.164 0.112 . 1 . . . . . 2 LYS CD . 51227 1 20 . 1 . 1 5 5 LYS CE C 13 41.951 0.038 . 1 . . . . . 2 LYS CE . 51227 1 21 . 1 . 1 5 5 LYS N N 15 123.329 0.084 . 1 . . . . . 2 LYS N . 51227 1 22 . 1 . 1 6 6 THR H H 1 8.593 0.013 . 1 . . . . . 3 THR H . 51227 1 23 . 1 . 1 6 6 THR HA H 1 4.387 0.016 . 1 . . . . . 3 THR HA . 51227 1 24 . 1 . 1 6 6 THR HB H 1 3.624 0.013 . 1 . . . . . 3 THR HB . 51227 1 25 . 1 . 1 6 6 THR HG21 H 1 0.768 0.010 . 1 . . . . . 3 THR HG21 . 51227 1 26 . 1 . 1 6 6 THR HG22 H 1 0.768 0.010 . 1 . . . . . 3 THR HG22 . 51227 1 27 . 1 . 1 6 6 THR HG23 H 1 0.768 0.010 . 1 . . . . . 3 THR HG23 . 51227 1 28 . 1 . 1 6 6 THR C C 13 171.244 0.003 . 1 . . . . . 3 THR C . 51227 1 29 . 1 . 1 6 6 THR CA C 13 60.343 0.109 . 1 . . . . . 3 THR CA . 51227 1 30 . 1 . 1 6 6 THR CB C 13 69.861 0.150 . 1 . . . . . 3 THR CB . 51227 1 31 . 1 . 1 6 6 THR CG2 C 13 18.958 0.093 . 1 . . . . . 3 THR CG2 . 51227 1 32 . 1 . 1 6 6 THR N N 15 118.608 0.100 . 1 . . . . . 3 THR N . 51227 1 33 . 1 . 1 7 7 ALA H H 1 8.064 0.054 . 1 . . . . . 4 ALA H . 51227 1 34 . 1 . 1 7 7 ALA HA H 1 4.973 0.013 . 1 . . . . . 4 ALA HA . 51227 1 35 . 1 . 1 7 7 ALA HB1 H 1 1.125 0.010 . 1 . . . . . 4 ALA HB1 . 51227 1 36 . 1 . 1 7 7 ALA HB2 H 1 1.125 0.010 . 1 . . . . . 4 ALA HB2 . 51227 1 37 . 1 . 1 7 7 ALA HB3 H 1 1.125 0.010 . 1 . . . . . 4 ALA HB3 . 51227 1 38 . 1 . 1 7 7 ALA C C 13 177.151 0.006 . 1 . . . . . 4 ALA C . 51227 1 39 . 1 . 1 7 7 ALA CA C 13 51.099 0.078 . 1 . . . . . 4 ALA CA . 51227 1 40 . 1 . 1 7 7 ALA CB C 13 20.283 0.066 . 1 . . . . . 4 ALA CB . 51227 1 41 . 1 . 1 7 7 ALA N N 15 127.713 0.126 . 1 . . . . . 4 ALA N . 51227 1 42 . 1 . 1 8 8 ILE H H 1 8.404 0.002 . 1 . . . . . 5 ILE H . 51227 1 43 . 1 . 1 8 8 ILE HA H 1 4.471 0.013 . 1 . . . . . 5 ILE HA . 51227 1 44 . 1 . 1 8 8 ILE HB H 1 1.513 0.012 . 1 . . . . . 5 ILE HB . 51227 1 45 . 1 . 1 8 8 ILE HG12 H 1 0.928 0.017 . 2 . . . . . 5 ILE HG12 . 51227 1 46 . 1 . 1 8 8 ILE HG13 H 1 0.450 0.004 . 2 . . . . . 5 ILE HG13 . 51227 1 47 . 1 . 1 8 8 ILE HG21 H 1 0.499 0.018 . 1 . . . . . 5 ILE HG21 . 51227 1 48 . 1 . 1 8 8 ILE HG22 H 1 0.499 0.018 . 1 . . . . . 5 ILE HG22 . 51227 1 49 . 1 . 1 8 8 ILE HG23 H 1 0.499 0.018 . 1 . . . . . 5 ILE HG23 . 51227 1 50 . 1 . 1 8 8 ILE HD11 H 1 -0.188 0.011 . 1 . . . . . 5 ILE HD11 . 51227 1 51 . 1 . 1 8 8 ILE HD12 H 1 -0.188 0.011 . 1 . . . . . 5 ILE HD12 . 51227 1 52 . 1 . 1 8 8 ILE HD13 H 1 -0.188 0.011 . 1 . . . . . 5 ILE HD13 . 51227 1 53 . 1 . 1 8 8 ILE C C 13 173.905 0.004 . 1 . . . . . 5 ILE C . 51227 1 54 . 1 . 1 8 8 ILE CA C 13 59.108 0.103 . 1 . . . . . 5 ILE CA . 51227 1 55 . 1 . 1 8 8 ILE CB C 13 42.630 0.016 . 1 . . . . . 5 ILE CB . 51227 1 56 . 1 . 1 8 8 ILE CG1 C 13 25.214 0.103 . 1 . . . . . 5 ILE CG1 . 51227 1 57 . 1 . 1 8 8 ILE CG2 C 13 18.343 0.100 . 1 . . . . . 5 ILE CG2 . 51227 1 58 . 1 . 1 8 8 ILE CD1 C 13 13.511 0.092 . 1 . . . . . 5 ILE CD1 . 51227 1 59 . 1 . 1 8 8 ILE N N 15 116.709 0.213 . 1 . . . . . 5 ILE N . 51227 1 60 . 1 . 1 9 9 SER H H 1 8.324 0.027 . 1 . . . . . 6 SER H . 51227 1 61 . 1 . 1 9 9 SER HA H 1 5.121 0.017 . 1 . . . . . 6 SER HA . 51227 1 62 . 1 . 1 9 9 SER HB2 H 1 3.482 0.009 . 1 . . . . . 6 SER HB2 . 51227 1 63 . 1 . 1 9 9 SER C C 13 173.198 0.005 . 1 . . . . . 6 SER C . 51227 1 64 . 1 . 1 9 9 SER CA C 13 56.805 0.086 . 1 . . . . . 6 SER CA . 51227 1 65 . 1 . 1 9 9 SER CB C 13 64.466 0.054 . 1 . . . . . 6 SER CB . 51227 1 66 . 1 . 1 9 9 SER N N 15 119.206 0.025 . 1 . . . . . 6 SER N . 51227 1 67 . 1 . 1 10 10 LEU H H 1 8.520 0.014 . 1 . . . . . 7 LEU H . 51227 1 68 . 1 . 1 10 10 LEU HA H 1 4.968 0.009 . 1 . . . . . 7 LEU HA . 51227 1 69 . 1 . 1 10 10 LEU HB2 H 1 1.574 0.017 . 2 . . . . . 7 LEU HB2 . 51227 1 70 . 1 . 1 10 10 LEU HB3 H 1 1.645 0.011 . 2 . . . . . 7 LEU HB3 . 51227 1 71 . 1 . 1 10 10 LEU HG H 1 1.506 0.010 . 1 . . . . . 7 LEU HG . 51227 1 72 . 1 . 1 10 10 LEU HD11 H 1 0.900 0.012 . 1 . . . . . 7 LEU HD11 . 51227 1 73 . 1 . 1 10 10 LEU HD12 H 1 0.900 0.012 . 1 . . . . . 7 LEU HD12 . 51227 1 74 . 1 . 1 10 10 LEU HD13 H 1 0.900 0.012 . 1 . . . . . 7 LEU HD13 . 51227 1 75 . 1 . 1 10 10 LEU C C 13 173.491 0.000 . 1 . . . . . 7 LEU C . 51227 1 76 . 1 . 1 10 10 LEU CA C 13 52.022 0.095 . 1 . . . . . 7 LEU CA . 51227 1 77 . 1 . 1 10 10 LEU CB C 13 45.194 0.098 . 1 . . . . . 7 LEU CB . 51227 1 78 . 1 . 1 10 10 LEU CD1 C 13 27.171 0.118 . 1 . . . . . 7 LEU CD1 . 51227 1 79 . 1 . 1 10 10 LEU N N 15 125.554 0.005 . 1 . . . . . 7 LEU N . 51227 1 80 . 1 . 1 11 11 PRO C C 13 178.284 0.041 . 1 . . . . . 8 PRO C . 51227 1 81 . 1 . 1 11 11 PRO CA C 13 62.972 0.001 . 1 . . . . . 8 PRO CA . 51227 1 82 . 1 . 1 11 11 PRO CB C 13 32.532 0.045 . 1 . . . . . 8 PRO CB . 51227 1 83 . 1 . 1 11 11 PRO CG C 13 28.206 0.000 . 1 . . . . . 8 PRO CG . 51227 1 84 . 1 . 1 11 11 PRO CD C 13 51.554 0.000 . 1 . . . . . 8 PRO CD . 51227 1 85 . 1 . 1 12 12 ASP H H 1 8.666 0.002 . 1 . . . . . 9 ASP H . 51227 1 86 . 1 . 1 12 12 ASP HA H 1 4.073 0.012 . 1 . . . . . 9 ASP HA . 51227 1 87 . 1 . 1 12 12 ASP HB2 H 1 2.556 0.009 . 1 . . . . . 9 ASP HB2 . 51227 1 88 . 1 . 1 12 12 ASP C C 13 178.214 0.002 . 1 . . . . . 9 ASP C . 51227 1 89 . 1 . 1 12 12 ASP CA C 13 58.040 0.080 . 1 . . . . . 9 ASP CA . 51227 1 90 . 1 . 1 12 12 ASP CB C 13 39.856 0.020 . 1 . . . . . 9 ASP CB . 51227 1 91 . 1 . 1 12 12 ASP N N 15 127.836 0.003 . 1 . . . . . 9 ASP N . 51227 1 92 . 1 . 1 13 13 GLU H H 1 9.025 0.015 . 1 . . . . . 10 GLU H . 51227 1 93 . 1 . 1 13 13 GLU HA H 1 4.137 0.013 . 1 . . . . . 10 GLU HA . 51227 1 94 . 1 . 1 13 13 GLU HB2 H 1 1.957 0.016 . 2 . . . . . 10 GLU HB2 . 51227 1 95 . 1 . 1 13 13 GLU HB3 H 1 2.083 0.017 . 2 . . . . . 10 GLU HB3 . 51227 1 96 . 1 . 1 13 13 GLU HG2 H 1 2.260 0.009 . 1 . . . . . 10 GLU HG2 . 51227 1 97 . 1 . 1 13 13 GLU C C 13 179.161 0.003 . 1 . . . . . 10 GLU C . 51227 1 98 . 1 . 1 13 13 GLU CA C 13 59.327 0.104 . 1 . . . . . 10 GLU CA . 51227 1 99 . 1 . 1 13 13 GLU CB C 13 28.880 0.041 . 1 . . . . . 10 GLU CB . 51227 1 100 . 1 . 1 13 13 GLU CG C 13 35.947 0.093 . 1 . . . . . 10 GLU CG . 51227 1 101 . 1 . 1 13 13 GLU N N 15 119.978 0.045 . 1 . . . . . 10 GLU N . 51227 1 102 . 1 . 1 14 14 THR H H 1 7.061 0.001 . 1 . . . . . 11 THR H . 51227 1 103 . 1 . 1 14 14 THR HA H 1 3.879 0.013 . 1 . . . . . 11 THR HA . 51227 1 104 . 1 . 1 14 14 THR HB H 1 4.109 0.003 . 1 . . . . . 11 THR HB . 51227 1 105 . 1 . 1 14 14 THR HG21 H 1 1.398 0.000 . 1 . . . . . 11 THR HG21 . 51227 1 106 . 1 . 1 14 14 THR HG22 H 1 1.398 0.000 . 1 . . . . . 11 THR HG22 . 51227 1 107 . 1 . 1 14 14 THR HG23 H 1 1.398 0.000 . 1 . . . . . 11 THR HG23 . 51227 1 108 . 1 . 1 14 14 THR C C 13 175.443 0.000 . 1 . . . . . 11 THR C . 51227 1 109 . 1 . 1 14 14 THR CA C 13 66.715 0.039 . 1 . . . . . 11 THR CA . 51227 1 110 . 1 . 1 14 14 THR CB C 13 68.432 0.008 . 1 . . . . . 11 THR CB . 51227 1 111 . 1 . 1 14 14 THR CG2 C 13 22.824 0.000 . 1 . . . . . 11 THR CG2 . 51227 1 112 . 1 . 1 14 14 THR N N 15 117.653 0.013 . 1 . . . . . 11 THR N . 51227 1 113 . 1 . 1 15 15 PHE H H 1 8.458 0.003 . 1 . . . . . 12 PHE H . 51227 1 114 . 1 . 1 15 15 PHE HA H 1 3.739 0.008 . 1 . . . . . 12 PHE HA . 51227 1 115 . 1 . 1 15 15 PHE HB2 H 1 3.258 0.011 . 2 . . . . . 12 PHE HB2 . 51227 1 116 . 1 . 1 15 15 PHE HB3 H 1 2.834 0.009 . 2 . . . . . 12 PHE HB3 . 51227 1 117 . 1 . 1 15 15 PHE HD1 H 1 7.091 0.005 . 1 . . . . . 12 PHE HD1 . 51227 1 118 . 1 . 1 15 15 PHE HD2 H 1 7.091 0.005 . 1 . . . . . 12 PHE HD2 . 51227 1 119 . 1 . 1 15 15 PHE HE1 H 1 7.182 0.001 . 1 . . . . . 12 PHE HE1 . 51227 1 120 . 1 . 1 15 15 PHE HE2 H 1 7.182 0.001 . 1 . . . . . 12 PHE HE2 . 51227 1 121 . 1 . 1 15 15 PHE HZ H 1 7.136 0.001 . 1 . . . . . 12 PHE HZ . 51227 1 122 . 1 . 1 15 15 PHE C C 13 177.640 0.006 . 1 . . . . . 12 PHE C . 51227 1 123 . 1 . 1 15 15 PHE CA C 13 63.014 0.066 . 1 . . . . . 12 PHE CA . 51227 1 124 . 1 . 1 15 15 PHE CB C 13 38.952 0.076 . 1 . . . . . 12 PHE CB . 51227 1 125 . 1 . 1 15 15 PHE N N 15 124.031 0.001 . 1 . . . . . 12 PHE N . 51227 1 126 . 1 . 1 16 16 ASP H H 1 8.573 0.012 . 1 . . . . . 13 ASP H . 51227 1 127 . 1 . 1 16 16 ASP HA H 1 4.186 0.012 . 1 . . . . . 13 ASP HA . 51227 1 128 . 1 . 1 16 16 ASP HB2 H 1 2.610 0.013 . 2 . . . . . 13 ASP HB2 . 51227 1 129 . 1 . 1 16 16 ASP HB3 H 1 2.741 0.011 . 2 . . . . . 13 ASP HB3 . 51227 1 130 . 1 . 1 16 16 ASP C C 13 178.185 0.001 . 1 . . . . . 13 ASP C . 51227 1 131 . 1 . 1 16 16 ASP CA C 13 57.748 0.121 . 1 . . . . . 13 ASP CA . 51227 1 132 . 1 . 1 16 16 ASP CB C 13 40.938 0.103 . 1 . . . . . 13 ASP CB . 51227 1 133 . 1 . 1 16 16 ASP N N 15 122.455 0.027 . 1 . . . . . 13 ASP N . 51227 1 134 . 1 . 1 17 17 ARG H H 1 7.596 0.002 . 1 . . . . . 14 ARG H . 51227 1 135 . 1 . 1 17 17 ARG HA H 1 3.822 0.014 . 1 . . . . . 14 ARG HA . 51227 1 136 . 1 . 1 17 17 ARG HB2 H 1 1.746 0.014 . 2 . . . . . 14 ARG HB2 . 51227 1 137 . 1 . 1 17 17 ARG HB3 H 1 1.893 0.008 . 2 . . . . . 14 ARG HB3 . 51227 1 138 . 1 . 1 17 17 ARG HG2 H 1 1.544 0.004 . 2 . . . . . 14 ARG HG2 . 51227 1 139 . 1 . 1 17 17 ARG HG3 H 1 1.343 0.000 . 2 . . . . . 14 ARG HG3 . 51227 1 140 . 1 . 1 17 17 ARG HD2 H 1 3.103 0.011 . 1 . . . . . 14 ARG HD2 . 51227 1 141 . 1 . 1 17 17 ARG HE H 1 7.286 0.013 . 1 . . . . . 14 ARG HE . 51227 1 142 . 1 . 1 17 17 ARG C C 13 179.482 0.004 . 1 . . . . . 14 ARG C . 51227 1 143 . 1 . 1 17 17 ARG CA C 13 59.959 0.178 . 1 . . . . . 14 ARG CA . 51227 1 144 . 1 . 1 17 17 ARG CB C 13 31.369 0.096 . 1 . . . . . 14 ARG CB . 51227 1 145 . 1 . 1 17 17 ARG CG C 13 28.219 0.044 . 1 . . . . . 14 ARG CG . 51227 1 146 . 1 . 1 17 17 ARG CD C 13 43.913 0.042 . 1 . . . . . 14 ARG CD . 51227 1 147 . 1 . 1 17 17 ARG N N 15 118.616 0.163 . 1 . . . . . 14 ARG N . 51227 1 148 . 1 . 1 17 17 ARG NE N 15 111.310 0.213 . 1 . . . . . 14 ARG NE . 51227 1 149 . 1 . 1 18 18 VAL H H 1 8.366 0.010 . 1 . . . . . 15 VAL H . 51227 1 150 . 1 . 1 18 18 VAL HA H 1 2.637 0.008 . 1 . . . . . 15 VAL HA . 51227 1 151 . 1 . 1 18 18 VAL HB H 1 1.664 0.011 . 1 . . . . . 15 VAL HB . 51227 1 152 . 1 . 1 18 18 VAL HG11 H 1 -0.150 0.007 . 2 . . . . . 15 VAL HG11 . 51227 1 153 . 1 . 1 18 18 VAL HG12 H 1 -0.150 0.007 . 2 . . . . . 15 VAL HG12 . 51227 1 154 . 1 . 1 18 18 VAL HG13 H 1 -0.150 0.007 . 2 . . . . . 15 VAL HG13 . 51227 1 155 . 1 . 1 18 18 VAL HG21 H 1 0.649 0.008 . 2 . . . . . 15 VAL HG21 . 51227 1 156 . 1 . 1 18 18 VAL HG22 H 1 0.649 0.008 . 2 . . . . . 15 VAL HG22 . 51227 1 157 . 1 . 1 18 18 VAL HG23 H 1 0.649 0.008 . 2 . . . . . 15 VAL HG23 . 51227 1 158 . 1 . 1 18 18 VAL C C 13 176.220 0.000 . 1 . . . . . 15 VAL C . 51227 1 159 . 1 . 1 18 18 VAL CA C 13 66.428 0.094 . 1 . . . . . 15 VAL CA . 51227 1 160 . 1 . 1 18 18 VAL CB C 13 31.046 0.154 . 1 . . . . . 15 VAL CB . 51227 1 161 . 1 . 1 18 18 VAL CG1 C 13 19.978 0.079 . 2 . . . . . 15 VAL CG1 . 51227 1 162 . 1 . 1 18 18 VAL CG2 C 13 23.113 0.200 . 2 . . . . . 15 VAL CG2 . 51227 1 163 . 1 . 1 18 18 VAL N N 15 120.226 0.012 . 1 . . . . . 15 VAL N . 51227 1 164 . 1 . 1 19 19 SER H H 1 7.948 0.012 . 1 . . . . . 16 SER H . 51227 1 165 . 1 . 1 19 19 SER HA H 1 3.559 0.007 . 1 . . . . . 16 SER HA . 51227 1 166 . 1 . 1 19 19 SER C C 13 176.805 0.000 . 1 . . . . . 16 SER C . 51227 1 167 . 1 . 1 19 19 SER CA C 13 62.284 0.068 . 1 . . . . . 16 SER CA . 51227 1 168 . 1 . 1 19 19 SER N N 15 113.990 0.043 . 1 . . . . . 16 SER N . 51227 1 169 . 1 . 1 20 20 ARG H H 1 7.644 0.003 . 1 . . . . . 17 ARG H . 51227 1 170 . 1 . 1 20 20 ARG HA H 1 3.892 0.008 . 1 . . . . . 17 ARG HA . 51227 1 171 . 1 . 1 20 20 ARG HB2 H 1 1.662 0.014 . 1 . . . . . 17 ARG HB2 . 51227 1 172 . 1 . 1 20 20 ARG HG2 H 1 1.428 0.012 . 1 . . . . . 17 ARG HG2 . 51227 1 173 . 1 . 1 20 20 ARG HD2 H 1 3.022 0.006 . 1 . . . . . 17 ARG HD2 . 51227 1 174 . 1 . 1 20 20 ARG HE H 1 7.322 0.005 . 1 . . . . . 17 ARG HE . 51227 1 175 . 1 . 1 20 20 ARG C C 13 178.349 0.004 . 1 . . . . . 17 ARG C . 51227 1 176 . 1 . 1 20 20 ARG CA C 13 59.208 0.007 . 1 . . . . . 17 ARG CA . 51227 1 177 . 1 . 1 20 20 ARG CB C 13 30.345 0.050 . 1 . . . . . 17 ARG CB . 51227 1 178 . 1 . 1 20 20 ARG CG C 13 27.818 0.004 . 1 . . . . . 17 ARG CG . 51227 1 179 . 1 . 1 20 20 ARG CD C 13 43.461 0.013 . 1 . . . . . 17 ARG CD . 51227 1 180 . 1 . 1 20 20 ARG N N 15 120.129 0.106 . 1 . . . . . 17 ARG N . 51227 1 181 . 1 . 1 20 20 ARG NE N 15 111.736 0.011 . 1 . . . . . 17 ARG NE . 51227 1 182 . 1 . 1 21 21 ARG H H 1 7.867 0.003 . 1 . . . . . 18 ARG H . 51227 1 183 . 1 . 1 21 21 ARG HA H 1 3.953 0.010 . 1 . . . . . 18 ARG HA . 51227 1 184 . 1 . 1 21 21 ARG HB2 H 1 1.580 0.018 . 1 . . . . . 18 ARG HB2 . 51227 1 185 . 1 . 1 21 21 ARG HG2 H 1 1.378 0.014 . 1 . . . . . 18 ARG HG2 . 51227 1 186 . 1 . 1 21 21 ARG HD2 H 1 3.146 0.010 . 1 . . . . . 18 ARG HD2 . 51227 1 187 . 1 . 1 21 21 ARG HE H 1 7.396 0.012 . 1 . . . . . 18 ARG HE . 51227 1 188 . 1 . 1 21 21 ARG C C 13 178.078 0.004 . 1 . . . . . 18 ARG C . 51227 1 189 . 1 . 1 21 21 ARG CA C 13 56.937 0.077 . 1 . . . . . 18 ARG CA . 51227 1 190 . 1 . 1 21 21 ARG CB C 13 28.959 0.082 . 1 . . . . . 18 ARG CB . 51227 1 191 . 1 . 1 21 21 ARG CG C 13 26.621 0.027 . 1 . . . . . 18 ARG CG . 51227 1 192 . 1 . 1 21 21 ARG CD C 13 41.508 0.006 . 1 . . . . . 18 ARG CD . 51227 1 193 . 1 . 1 21 21 ARG N N 15 120.825 0.017 . 1 . . . . . 18 ARG N . 51227 1 194 . 1 . 1 21 21 ARG NE N 15 109.513 0.016 . 1 . . . . . 18 ARG NE . 51227 1 195 . 1 . 1 22 22 ALA H H 1 8.623 0.004 . 1 . . . . . 19 ALA H . 51227 1 196 . 1 . 1 22 22 ALA HA H 1 3.759 0.010 . 1 . . . . . 19 ALA HA . 51227 1 197 . 1 . 1 22 22 ALA HB1 H 1 1.037 0.009 . 1 . . . . . 19 ALA HB1 . 51227 1 198 . 1 . 1 22 22 ALA HB2 H 1 1.037 0.009 . 1 . . . . . 19 ALA HB2 . 51227 1 199 . 1 . 1 22 22 ALA HB3 H 1 1.037 0.009 . 1 . . . . . 19 ALA HB3 . 51227 1 200 . 1 . 1 22 22 ALA C C 13 179.157 0.002 . 1 . . . . . 19 ALA C . 51227 1 201 . 1 . 1 22 22 ALA CA C 13 56.125 0.079 . 1 . . . . . 19 ALA CA . 51227 1 202 . 1 . 1 22 22 ALA CB C 13 16.306 0.070 . 1 . . . . . 19 ALA CB . 51227 1 203 . 1 . 1 22 22 ALA N N 15 121.094 0.002 . 1 . . . . . 19 ALA N . 51227 1 204 . 1 . 1 23 23 SER H H 1 7.128 0.001 . 1 . . . . . 20 SER H . 51227 1 205 . 1 . 1 23 23 SER HA H 1 4.148 0.010 . 1 . . . . . 20 SER HA . 51227 1 206 . 1 . 1 23 23 SER HB2 H 1 3.903 0.007 . 1 . . . . . 20 SER HB2 . 51227 1 207 . 1 . 1 23 23 SER C C 13 178.404 0.004 . 1 . . . . . 20 SER C . 51227 1 208 . 1 . 1 23 23 SER CA C 13 61.554 0.085 . 1 . . . . . 20 SER CA . 51227 1 209 . 1 . 1 23 23 SER CB C 13 62.689 0.090 . 1 . . . . . 20 SER CB . 51227 1 210 . 1 . 1 23 23 SER N N 15 110.474 0.067 . 1 . . . . . 20 SER N . 51227 1 211 . 1 . 1 24 24 GLU H H 1 7.869 0.004 . 1 . . . . . 21 GLU H . 51227 1 212 . 1 . 1 24 24 GLU HA H 1 3.922 0.009 . 1 . . . . . 21 GLU HA . 51227 1 213 . 1 . 1 24 24 GLU HB2 H 1 1.772 0.000 . 2 . . . . . 21 GLU HB2 . 51227 1 214 . 1 . 1 24 24 GLU HB3 H 1 1.961 0.010 . 2 . . . . . 21 GLU HB3 . 51227 1 215 . 1 . 1 24 24 GLU HG2 H 1 2.183 0.011 . 2 . . . . . 21 GLU HG2 . 51227 1 216 . 1 . 1 24 24 GLU HG3 H 1 2.380 0.010 . 2 . . . . . 21 GLU HG3 . 51227 1 217 . 1 . 1 24 24 GLU C C 13 178.585 0.005 . 1 . . . . . 21 GLU C . 51227 1 218 . 1 . 1 24 24 GLU CA C 13 59.103 0.089 . 1 . . . . . 21 GLU CA . 51227 1 219 . 1 . 1 24 24 GLU CB C 13 29.685 0.094 . 1 . . . . . 21 GLU CB . 51227 1 220 . 1 . 1 24 24 GLU CG C 13 36.192 0.000 . 1 . . . . . 21 GLU CG . 51227 1 221 . 1 . 1 24 24 GLU N N 15 124.204 0.036 . 1 . . . . . 21 GLU N . 51227 1 222 . 1 . 1 25 25 LEU H H 1 7.753 0.008 . 1 . . . . . 22 LEU H . 51227 1 223 . 1 . 1 25 25 LEU HA H 1 4.263 0.007 . 1 . . . . . 22 LEU HA . 51227 1 224 . 1 . 1 25 25 LEU HB2 H 1 1.648 0.009 . 1 . . . . . 22 LEU HB2 . 51227 1 225 . 1 . 1 25 25 LEU HG H 1 1.757 0.011 . 1 . . . . . 22 LEU HG . 51227 1 226 . 1 . 1 25 25 LEU HD11 H 1 0.810 0.009 . 1 . . . . . 22 LEU HD11 . 51227 1 227 . 1 . 1 25 25 LEU HD12 H 1 0.810 0.009 . 1 . . . . . 22 LEU HD12 . 51227 1 228 . 1 . 1 25 25 LEU HD13 H 1 0.810 0.009 . 1 . . . . . 22 LEU HD13 . 51227 1 229 . 1 . 1 25 25 LEU C C 13 177.337 0.003 . 1 . . . . . 22 LEU C . 51227 1 230 . 1 . 1 25 25 LEU CA C 13 54.803 0.074 . 1 . . . . . 22 LEU CA . 51227 1 231 . 1 . 1 25 25 LEU CB C 13 42.995 0.038 . 1 . . . . . 22 LEU CB . 51227 1 232 . 1 . 1 25 25 LEU CD1 C 13 22.156 0.105 . 2 . . . . . 22 LEU CD1 . 51227 1 233 . 1 . 1 25 25 LEU CD2 C 13 26.553 0.000 . 2 . . . . . 22 LEU CD2 . 51227 1 234 . 1 . 1 25 25 LEU N N 15 118.581 0.006 . 1 . . . . . 22 LEU N . 51227 1 235 . 1 . 1 26 26 GLY H H 1 7.787 0.012 . 1 . . . . . 23 GLY H . 51227 1 236 . 1 . 1 26 26 GLY HA2 H 1 3.808 0.011 . 2 . . . . . 23 GLY HA2 . 51227 1 237 . 1 . 1 26 26 GLY HA3 H 1 3.931 0.016 . 2 . . . . . 23 GLY HA3 . 51227 1 238 . 1 . 1 26 26 GLY C C 13 174.354 0.001 . 1 . . . . . 23 GLY C . 51227 1 239 . 1 . 1 26 26 GLY CA C 13 46.546 0.056 . 1 . . . . . 23 GLY CA . 51227 1 240 . 1 . 1 26 26 GLY N N 15 109.173 0.065 . 1 . . . . . 23 GLY N . 51227 1 241 . 1 . 1 27 27 MET H H 1 8.276 0.012 . 1 . . . . . 24 MET H . 51227 1 242 . 1 . 1 27 27 MET HA H 1 4.791 0.014 . 1 . . . . . 24 MET HA . 51227 1 243 . 1 . 1 27 27 MET HB2 H 1 2.133 0.013 . 2 . . . . . 24 MET HB2 . 51227 1 244 . 1 . 1 27 27 MET HB3 H 1 1.875 0.012 . 2 . . . . . 24 MET HB3 . 51227 1 245 . 1 . 1 27 27 MET HG2 H 1 2.428 0.016 . 2 . . . . . 24 MET HG2 . 51227 1 246 . 1 . 1 27 27 MET HG3 H 1 2.518 0.018 . 2 . . . . . 24 MET HG3 . 51227 1 247 . 1 . 1 27 27 MET HE1 H 1 1.870 0.013 . 1 . . . . . 24 MET HE1 . 51227 1 248 . 1 . 1 27 27 MET HE2 H 1 1.870 0.013 . 1 . . . . . 24 MET HE2 . 51227 1 249 . 1 . 1 27 27 MET HE3 H 1 1.870 0.013 . 1 . . . . . 24 MET HE3 . 51227 1 250 . 1 . 1 27 27 MET C C 13 175.355 0.002 . 1 . . . . . 24 MET C . 51227 1 251 . 1 . 1 27 27 MET CA C 13 54.007 0.107 . 1 . . . . . 24 MET CA . 51227 1 252 . 1 . 1 27 27 MET CB C 13 37.466 0.090 . 1 . . . . . 24 MET CB . 51227 1 253 . 1 . 1 27 27 MET CG C 13 31.648 0.054 . 1 . . . . . 24 MET CG . 51227 1 254 . 1 . 1 27 27 MET N N 15 118.232 0.030 . 1 . . . . . 24 MET N . 51227 1 255 . 1 . 1 28 28 SER H H 1 8.760 0.044 . 1 . . . . . 25 SER H . 51227 1 256 . 1 . 1 28 28 SER HA H 1 4.493 0.013 . 1 . . . . . 25 SER HA . 51227 1 257 . 1 . 1 28 28 SER HB2 H 1 4.005 0.008 . 1 . . . . . 25 SER HB2 . 51227 1 258 . 1 . 1 28 28 SER C C 13 175.922 0.007 . 1 . . . . . 25 SER C . 51227 1 259 . 1 . 1 28 28 SER CA C 13 57.024 0.126 . 1 . . . . . 25 SER CA . 51227 1 260 . 1 . 1 28 28 SER CB C 13 65.004 0.151 . 1 . . . . . 25 SER CB . 51227 1 261 . 1 . 1 28 28 SER N N 15 118.797 0.009 . 1 . . . . . 25 SER N . 51227 1 262 . 1 . 1 29 29 ARG H H 1 9.315 0.010 . 1 . . . . . 26 ARG H . 51227 1 263 . 1 . 1 29 29 ARG HA H 1 3.672 0.011 . 1 . . . . . 26 ARG HA . 51227 1 264 . 1 . 1 29 29 ARG HB2 H 1 1.998 0.014 . 2 . . . . . 26 ARG HB2 . 51227 1 265 . 1 . 1 29 29 ARG HB3 H 1 1.801 0.018 . 2 . . . . . 26 ARG HB3 . 51227 1 266 . 1 . 1 29 29 ARG HG2 H 1 1.685 0.008 . 2 . . . . . 26 ARG HG2 . 51227 1 267 . 1 . 1 29 29 ARG HG3 H 1 1.195 0.008 . 2 . . . . . 26 ARG HG3 . 51227 1 268 . 1 . 1 29 29 ARG HD2 H 1 2.985 0.007 . 2 . . . . . 26 ARG HD2 . 51227 1 269 . 1 . 1 29 29 ARG HD3 H 1 3.061 0.000 . 2 . . . . . 26 ARG HD3 . 51227 1 270 . 1 . 1 29 29 ARG HE H 1 7.398 0.017 . 1 . . . . . 26 ARG HE . 51227 1 271 . 1 . 1 29 29 ARG C C 13 178.910 0.003 . 1 . . . . . 26 ARG C . 51227 1 272 . 1 . 1 29 29 ARG CA C 13 61.081 0.123 . 1 . . . . . 26 ARG CA . 51227 1 273 . 1 . 1 29 29 ARG CB C 13 29.947 0.261 . 1 . . . . . 26 ARG CB . 51227 1 274 . 1 . 1 29 29 ARG CG C 13 29.732 0.083 . 1 . . . . . 26 ARG CG . 51227 1 275 . 1 . 1 29 29 ARG CD C 13 43.668 0.052 . 1 . . . . . 26 ARG CD . 51227 1 276 . 1 . 1 29 29 ARG N N 15 123.516 0.001 . 1 . . . . . 26 ARG N . 51227 1 277 . 1 . 1 29 29 ARG NE N 15 109.430 0.048 . 1 . . . . . 26 ARG NE . 51227 1 278 . 1 . 1 30 30 SER H H 1 8.643 0.035 . 1 . . . . . 27 SER H . 51227 1 279 . 1 . 1 30 30 SER HA H 1 4.237 0.006 . 1 . . . . . 27 SER HA . 51227 1 280 . 1 . 1 30 30 SER C C 13 176.903 0.000 . 1 . . . . . 27 SER C . 51227 1 281 . 1 . 1 30 30 SER CA C 13 64.323 0.051 . 1 . . . . . 27 SER CA . 51227 1 282 . 1 . 1 30 30 SER CB C 13 62.786 0.070 . 1 . . . . . 27 SER CB . 51227 1 283 . 1 . 1 30 30 SER N N 15 115.244 0.211 . 1 . . . . . 27 SER N . 51227 1 284 . 1 . 1 31 31 GLU H H 1 8.189 0.025 . 1 . . . . . 28 GLU H . 51227 1 285 . 1 . 1 31 31 GLU HA H 1 3.990 0.015 . 1 . . . . . 28 GLU HA . 51227 1 286 . 1 . 1 31 31 GLU HB2 H 1 1.999 0.014 . 1 . . . . . 28 GLU HB2 . 51227 1 287 . 1 . 1 31 31 GLU HG2 H 1 2.279 0.018 . 1 . . . . . 28 GLU HG2 . 51227 1 288 . 1 . 1 31 31 GLU C C 13 178.237 0.006 . 1 . . . . . 28 GLU C . 51227 1 289 . 1 . 1 31 31 GLU CA C 13 59.649 0.106 . 1 . . . . . 28 GLU CA . 51227 1 290 . 1 . 1 31 31 GLU CB C 13 29.387 0.200 . 1 . . . . . 28 GLU CB . 51227 1 291 . 1 . 1 31 31 GLU CG C 13 36.549 0.136 . 1 . . . . . 28 GLU CG . 51227 1 292 . 1 . 1 31 31 GLU N N 15 127.383 0.009 . 1 . . . . . 28 GLU N . 51227 1 293 . 1 . 1 32 32 PHE H H 1 8.346 0.014 . 1 . . . . . 29 PHE H . 51227 1 294 . 1 . 1 32 32 PHE HA H 1 3.943 0.010 . 1 . . . . . 29 PHE HA . 51227 1 295 . 1 . 1 32 32 PHE HB2 H 1 3.076 0.013 . 2 . . . . . 29 PHE HB2 . 51227 1 296 . 1 . 1 32 32 PHE HB3 H 1 2.745 0.005 . 2 . . . . . 29 PHE HB3 . 51227 1 297 . 1 . 1 32 32 PHE HD1 H 1 6.570 0.008 . 1 . . . . . 29 PHE HD1 . 51227 1 298 . 1 . 1 32 32 PHE HD2 H 1 6.570 0.008 . 1 . . . . . 29 PHE HD2 . 51227 1 299 . 1 . 1 32 32 PHE HE1 H 1 6.676 0.005 . 1 . . . . . 29 PHE HE1 . 51227 1 300 . 1 . 1 32 32 PHE HE2 H 1 6.676 0.005 . 1 . . . . . 29 PHE HE2 . 51227 1 301 . 1 . 1 32 32 PHE HZ H 1 6.630 0.001 . 1 . . . . . 29 PHE HZ . 51227 1 302 . 1 . 1 32 32 PHE C C 13 177.424 0.011 . 1 . . . . . 29 PHE C . 51227 1 303 . 1 . 1 32 32 PHE CA C 13 62.658 0.111 . 1 . . . . . 29 PHE CA . 51227 1 304 . 1 . 1 32 32 PHE CB C 13 39.322 0.181 . 1 . . . . . 29 PHE CB . 51227 1 305 . 1 . 1 32 32 PHE N N 15 120.859 0.077 . 1 . . . . . 29 PHE N . 51227 1 306 . 1 . 1 33 33 PHE H H 1 8.782 0.039 . 1 . . . . . 30 PHE H . 51227 1 307 . 1 . 1 33 33 PHE HA H 1 4.138 0.010 . 1 . . . . . 30 PHE HA . 51227 1 308 . 1 . 1 33 33 PHE HB2 H 1 2.990 0.011 . 1 . . . . . 30 PHE HB2 . 51227 1 309 . 1 . 1 33 33 PHE HD1 H 1 7.008 0.008 . 1 . . . . . 30 PHE HD1 . 51227 1 310 . 1 . 1 33 33 PHE HD2 H 1 7.008 0.008 . 1 . . . . . 30 PHE HD2 . 51227 1 311 . 1 . 1 33 33 PHE HE1 H 1 7.082 0.002 . 1 . . . . . 30 PHE HE1 . 51227 1 312 . 1 . 1 33 33 PHE HE2 H 1 7.082 0.002 . 1 . . . . . 30 PHE HE2 . 51227 1 313 . 1 . 1 33 33 PHE C C 13 178.362 0.000 . 1 . . . . . 30 PHE C . 51227 1 314 . 1 . 1 33 33 PHE CA C 13 63.847 0.070 . 1 . . . . . 30 PHE CA . 51227 1 315 . 1 . 1 33 33 PHE CB C 13 39.541 0.083 . 1 . . . . . 30 PHE CB . 51227 1 316 . 1 . 1 33 33 PHE N N 15 116.065 0.110 . 1 . . . . . 30 PHE N . 51227 1 317 . 1 . 1 34 34 THR H H 1 8.399 0.003 . 1 . . . . . 31 THR H . 51227 1 318 . 1 . 1 34 34 THR HA H 1 3.739 0.007 . 1 . . . . . 31 THR HA . 51227 1 319 . 1 . 1 34 34 THR HB H 1 4.348 0.007 . 1 . . . . . 31 THR HB . 51227 1 320 . 1 . 1 34 34 THR HG21 H 1 1.122 0.006 . 1 . . . . . 31 THR HG21 . 51227 1 321 . 1 . 1 34 34 THR HG22 H 1 1.122 0.006 . 1 . . . . . 31 THR HG22 . 51227 1 322 . 1 . 1 34 34 THR HG23 H 1 1.122 0.006 . 1 . . . . . 31 THR HG23 . 51227 1 323 . 1 . 1 34 34 THR CA C 13 69.042 0.148 . 1 . . . . . 31 THR CA . 51227 1 324 . 1 . 1 34 34 THR CB C 13 68.200 0.072 . 1 . . . . . 31 THR CB . 51227 1 325 . 1 . 1 34 34 THR CG2 C 13 21.445 0.072 . 1 . . . . . 31 THR CG2 . 51227 1 326 . 1 . 1 34 34 THR N N 15 119.796 0.037 . 1 . . . . . 31 THR N . 51227 1 327 . 1 . 1 35 35 LYS H H 1 8.101 0.059 . 1 . . . . . 32 LYS H . 51227 1 328 . 1 . 1 35 35 LYS HA H 1 3.778 0.012 . 1 . . . . . 32 LYS HA . 51227 1 329 . 1 . 1 35 35 LYS HB2 H 1 1.547 0.009 . 1 . . . . . 32 LYS HB2 . 51227 1 330 . 1 . 1 35 35 LYS HG2 H 1 1.195 0.009 . 1 . . . . . 32 LYS HG2 . 51227 1 331 . 1 . 1 35 35 LYS HD2 H 1 1.367 0.010 . 1 . . . . . 32 LYS HD2 . 51227 1 332 . 1 . 1 35 35 LYS HE2 H 1 2.880 0.009 . 1 . . . . . 32 LYS HE2 . 51227 1 333 . 1 . 1 35 35 LYS C C 13 179.299 0.002 . 1 . . . . . 32 LYS C . 51227 1 334 . 1 . 1 35 35 LYS CA C 13 59.568 0.073 . 1 . . . . . 32 LYS CA . 51227 1 335 . 1 . 1 35 35 LYS CB C 13 32.192 0.043 . 1 . . . . . 32 LYS CB . 51227 1 336 . 1 . 1 35 35 LYS CG C 13 25.848 0.087 . 1 . . . . . 32 LYS CG . 51227 1 337 . 1 . 1 35 35 LYS CD C 13 29.201 0.000 . 1 . . . . . 32 LYS CD . 51227 1 338 . 1 . 1 35 35 LYS CE C 13 42.282 0.130 . 1 . . . . . 32 LYS CE . 51227 1 339 . 1 . 1 35 35 LYS N N 15 121.804 0.084 . 1 . . . . . 32 LYS N . 51227 1 340 . 1 . 1 36 36 ALA H H 1 8.476 0.014 . 1 . . . . . 33 ALA H . 51227 1 341 . 1 . 1 36 36 ALA HA H 1 3.129 0.011 . 1 . . . . . 33 ALA HA . 51227 1 342 . 1 . 1 36 36 ALA HB1 H 1 1.070 0.014 . 1 . . . . . 33 ALA HB1 . 51227 1 343 . 1 . 1 36 36 ALA HB2 H 1 1.070 0.014 . 1 . . . . . 33 ALA HB2 . 51227 1 344 . 1 . 1 36 36 ALA HB3 H 1 1.070 0.014 . 1 . . . . . 33 ALA HB3 . 51227 1 345 . 1 . 1 36 36 ALA C C 13 180.852 0.005 . 1 . . . . . 33 ALA C . 51227 1 346 . 1 . 1 36 36 ALA CA C 13 54.527 0.060 . 1 . . . . . 33 ALA CA . 51227 1 347 . 1 . 1 36 36 ALA CB C 13 17.006 0.039 . 1 . . . . . 33 ALA CB . 51227 1 348 . 1 . 1 36 36 ALA N N 15 120.202 0.068 . 1 . . . . . 33 ALA N . 51227 1 349 . 1 . 1 37 37 ALA H H 1 8.598 0.000 . 1 . . . . . 34 ALA H . 51227 1 350 . 1 . 1 37 37 ALA HA H 1 3.915 0.008 . 1 . . . . . 34 ALA HA . 51227 1 351 . 1 . 1 37 37 ALA HB1 H 1 1.533 0.011 . 1 . . . . . 34 ALA HB1 . 51227 1 352 . 1 . 1 37 37 ALA HB2 H 1 1.533 0.011 . 1 . . . . . 34 ALA HB2 . 51227 1 353 . 1 . 1 37 37 ALA HB3 H 1 1.533 0.011 . 1 . . . . . 34 ALA HB3 . 51227 1 354 . 1 . 1 37 37 ALA C C 13 178.618 0.005 . 1 . . . . . 34 ALA C . 51227 1 355 . 1 . 1 37 37 ALA CA C 13 55.806 0.063 . 1 . . . . . 34 ALA CA . 51227 1 356 . 1 . 1 37 37 ALA CB C 13 18.218 0.079 . 1 . . . . . 34 ALA CB . 51227 1 357 . 1 . 1 37 37 ALA N N 15 121.260 0.129 . 1 . . . . . 34 ALA N . 51227 1 358 . 1 . 1 38 38 GLN H H 1 8.275 0.020 . 1 . . . . . 35 GLN H . 51227 1 359 . 1 . 1 38 38 GLN HA H 1 3.812 0.013 . 1 . . . . . 35 GLN HA . 51227 1 360 . 1 . 1 38 38 GLN HB2 H 1 2.265 0.004 . 1 . . . . . 35 GLN HB2 . 51227 1 361 . 1 . 1 38 38 GLN HG2 H 1 2.635 0.013 . 1 . . . . . 35 GLN HG2 . 51227 1 362 . 1 . 1 38 38 GLN HE21 H 1 7.041 0.012 . 1 . . . . . 35 GLN HE21 . 51227 1 363 . 1 . 1 38 38 GLN HE22 H 1 6.771 0.018 . 1 . . . . . 35 GLN HE22 . 51227 1 364 . 1 . 1 38 38 GLN C C 13 179.371 0.010 . 1 . . . . . 35 GLN C . 51227 1 365 . 1 . 1 38 38 GLN CA C 13 59.640 0.032 . 1 . . . . . 35 GLN CA . 51227 1 366 . 1 . 1 38 38 GLN CB C 13 27.864 0.000 . 1 . . . . . 35 GLN CB . 51227 1 367 . 1 . 1 38 38 GLN CG C 13 34.627 0.000 . 1 . . . . . 35 GLN CG . 51227 1 368 . 1 . 1 38 38 GLN N N 15 118.147 0.012 . 1 . . . . . 35 GLN N . 51227 1 369 . 1 . 1 38 38 GLN NE2 N 15 109.566 0.173 . 1 . . . . . 35 GLN NE2 . 51227 1 370 . 1 . 1 39 39 ARG H H 1 8.115 0.020 . 1 . . . . . 36 ARG H . 51227 1 371 . 1 . 1 39 39 ARG HA H 1 4.021 0.012 . 1 . . . . . 36 ARG HA . 51227 1 372 . 1 . 1 39 39 ARG HB2 H 1 1.826 0.007 . 1 . . . . . 36 ARG HB2 . 51227 1 373 . 1 . 1 39 39 ARG HG2 H 1 1.551 0.006 . 1 . . . . . 36 ARG HG2 . 51227 1 374 . 1 . 1 39 39 ARG HD2 H 1 2.949 0.007 . 2 . . . . . 36 ARG HD2 . 51227 1 375 . 1 . 1 39 39 ARG HD3 H 1 2.584 0.014 . 2 . . . . . 36 ARG HD3 . 51227 1 376 . 1 . 1 39 39 ARG HE H 1 7.108 0.000 . 1 . . . . . 36 ARG HE . 51227 1 377 . 1 . 1 39 39 ARG C C 13 178.412 0.002 . 1 . . . . . 36 ARG C . 51227 1 378 . 1 . 1 39 39 ARG CA C 13 58.914 0.065 . 1 . . . . . 36 ARG CA . 51227 1 379 . 1 . 1 39 39 ARG CB C 13 30.040 0.000 . 1 . . . . . 36 ARG CB . 51227 1 380 . 1 . 1 39 39 ARG CG C 13 27.437 0.000 . 1 . . . . . 36 ARG CG . 51227 1 381 . 1 . 1 39 39 ARG CD C 13 43.001 0.144 . 1 . . . . . 36 ARG CD . 51227 1 382 . 1 . 1 39 39 ARG N N 15 120.700 0.023 . 1 . . . . . 36 ARG N . 51227 1 383 . 1 . 1 39 39 ARG NE N 15 111.112 0.000 . 1 . . . . . 36 ARG NE . 51227 1 384 . 1 . 1 40 40 TYR H H 1 7.943 0.021 . 1 . . . . . 37 TYR H . 51227 1 385 . 1 . 1 40 40 TYR HA H 1 4.572 0.020 . 1 . . . . . 37 TYR HA . 51227 1 386 . 1 . 1 40 40 TYR HB2 H 1 3.161 0.017 . 2 . . . . . 37 TYR HB2 . 51227 1 387 . 1 . 1 40 40 TYR HB3 H 1 2.678 0.009 . 2 . . . . . 37 TYR HB3 . 51227 1 388 . 1 . 1 40 40 TYR HD1 H 1 6.384 0.007 . 1 . . . . . 37 TYR HD1 . 51227 1 389 . 1 . 1 40 40 TYR HD2 H 1 6.384 0.007 . 1 . . . . . 37 TYR HD2 . 51227 1 390 . 1 . 1 40 40 TYR HE1 H 1 6.067 0.006 . 1 . . . . . 37 TYR HE1 . 51227 1 391 . 1 . 1 40 40 TYR HE2 H 1 6.067 0.006 . 1 . . . . . 37 TYR HE2 . 51227 1 392 . 1 . 1 40 40 TYR C C 13 177.856 0.004 . 1 . . . . . 37 TYR C . 51227 1 393 . 1 . 1 40 40 TYR CA C 13 59.056 0.008 . 1 . . . . . 37 TYR CA . 51227 1 394 . 1 . 1 40 40 TYR CB C 13 38.284 0.078 . 1 . . . . . 37 TYR CB . 51227 1 395 . 1 . 1 40 40 TYR N N 15 122.654 0.019 . 1 . . . . . 37 TYR N . 51227 1 396 . 1 . 1 41 41 LEU H H 1 8.488 0.017 . 1 . . . . . 38 LEU H . 51227 1 397 . 1 . 1 41 41 LEU HA H 1 3.754 0.013 . 1 . . . . . 38 LEU HA . 51227 1 398 . 1 . 1 41 41 LEU HB2 H 1 1.885 0.017 . 2 . . . . . 38 LEU HB2 . 51227 1 399 . 1 . 1 41 41 LEU HB3 H 1 1.382 0.004 . 2 . . . . . 38 LEU HB3 . 51227 1 400 . 1 . 1 41 41 LEU HG H 1 1.365 0.009 . 1 . . . . . 38 LEU HG . 51227 1 401 . 1 . 1 41 41 LEU HD11 H 1 0.664 0.015 . 2 . . . . . 38 LEU HD11 . 51227 1 402 . 1 . 1 41 41 LEU HD12 H 1 0.664 0.015 . 2 . . . . . 38 LEU HD12 . 51227 1 403 . 1 . 1 41 41 LEU HD13 H 1 0.664 0.015 . 2 . . . . . 38 LEU HD13 . 51227 1 404 . 1 . 1 41 41 LEU HD21 H 1 0.650 0.010 . 2 . . . . . 38 LEU HD21 . 51227 1 405 . 1 . 1 41 41 LEU HD22 H 1 0.650 0.010 . 2 . . . . . 38 LEU HD22 . 51227 1 406 . 1 . 1 41 41 LEU HD23 H 1 0.650 0.010 . 2 . . . . . 38 LEU HD23 . 51227 1 407 . 1 . 1 41 41 LEU C C 13 178.607 0.002 . 1 . . . . . 38 LEU C . 51227 1 408 . 1 . 1 41 41 LEU CA C 13 58.323 0.070 . 1 . . . . . 38 LEU CA . 51227 1 409 . 1 . 1 41 41 LEU CB C 13 41.654 0.025 . 1 . . . . . 38 LEU CB . 51227 1 410 . 1 . 1 41 41 LEU CG C 13 27.178 0.036 . 1 . . . . . 38 LEU CG . 51227 1 411 . 1 . 1 41 41 LEU CD1 C 13 26.042 0.000 . 2 . . . . . 38 LEU CD1 . 51227 1 412 . 1 . 1 41 41 LEU CD2 C 13 23.469 0.138 . 2 . . . . . 38 LEU CD2 . 51227 1 413 . 1 . 1 41 41 LEU N N 15 117.113 0.125 . 1 . . . . . 38 LEU N . 51227 1 414 . 1 . 1 42 42 HIS H H 1 7.553 0.001 . 1 . . . . . 39 HIS H . 51227 1 415 . 1 . 1 42 42 HIS HA H 1 4.289 0.028 . 1 . . . . . 39 HIS HA . 51227 1 416 . 1 . 1 42 42 HIS HB2 H 1 3.243 0.006 . 2 . . . . . 39 HIS HB2 . 51227 1 417 . 1 . 1 42 42 HIS HB3 H 1 3.331 0.011 . 2 . . . . . 39 HIS HB3 . 51227 1 418 . 1 . 1 42 42 HIS C C 13 177.247 0.003 . 1 . . . . . 39 HIS C . 51227 1 419 . 1 . 1 42 42 HIS CA C 13 58.978 0.031 . 1 . . . . . 39 HIS CA . 51227 1 420 . 1 . 1 42 42 HIS CB C 13 28.283 0.051 . 1 . . . . . 39 HIS CB . 51227 1 421 . 1 . 1 42 42 HIS N N 15 115.858 0.435 . 1 . . . . . 39 HIS N . 51227 1 422 . 1 . 1 43 43 GLU H H 1 7.862 0.001 . 1 . . . . . 40 GLU H . 51227 1 423 . 1 . 1 43 43 GLU HA H 1 3.853 0.015 . 1 . . . . . 40 GLU HA . 51227 1 424 . 1 . 1 43 43 GLU HB2 H 1 2.144 0.000 . 2 . . . . . 40 GLU HB2 . 51227 1 425 . 1 . 1 43 43 GLU HB3 H 1 1.240 0.000 . 2 . . . . . 40 GLU HB3 . 51227 1 426 . 1 . 1 43 43 GLU HG2 H 1 2.470 0.000 . 1 . . . . . 40 GLU HG2 . 51227 1 427 . 1 . 1 43 43 GLU C C 13 179.100 0.005 . 1 . . . . . 40 GLU C . 51227 1 428 . 1 . 1 43 43 GLU CA C 13 59.370 0.000 . 1 . . . . . 40 GLU CA . 51227 1 429 . 1 . 1 43 43 GLU CB C 13 29.139 0.000 . 1 . . . . . 40 GLU CB . 51227 1 430 . 1 . 1 43 43 GLU CG C 13 36.277 0.000 . 1 . . . . . 40 GLU CG . 51227 1 431 . 1 . 1 43 43 GLU N N 15 121.659 0.005 . 1 . . . . . 40 GLU N . 51227 1 432 . 1 . 1 44 44 LEU H H 1 8.145 0.002 . 1 . . . . . 41 LEU H . 51227 1 433 . 1 . 1 44 44 LEU HA H 1 3.866 0.016 . 1 . . . . . 41 LEU HA . 51227 1 434 . 1 . 1 44 44 LEU HB2 H 1 1.583 0.018 . 1 . . . . . 41 LEU HB2 . 51227 1 435 . 1 . 1 44 44 LEU HG H 1 1.137 0.006 . 1 . . . . . 41 LEU HG . 51227 1 436 . 1 . 1 44 44 LEU HD11 H 1 0.541 0.011 . 2 . . . . . 41 LEU HD11 . 51227 1 437 . 1 . 1 44 44 LEU HD12 H 1 0.541 0.011 . 2 . . . . . 41 LEU HD12 . 51227 1 438 . 1 . 1 44 44 LEU HD13 H 1 0.541 0.011 . 2 . . . . . 41 LEU HD13 . 51227 1 439 . 1 . 1 44 44 LEU HD21 H 1 0.202 0.007 . 2 . . . . . 41 LEU HD21 . 51227 1 440 . 1 . 1 44 44 LEU HD22 H 1 0.202 0.007 . 2 . . . . . 41 LEU HD22 . 51227 1 441 . 1 . 1 44 44 LEU HD23 H 1 0.202 0.007 . 2 . . . . . 41 LEU HD23 . 51227 1 442 . 1 . 1 44 44 LEU C C 13 179.325 0.003 . 1 . . . . . 41 LEU C . 51227 1 443 . 1 . 1 44 44 LEU CA C 13 57.109 0.064 . 1 . . . . . 41 LEU CA . 51227 1 444 . 1 . 1 44 44 LEU CB C 13 42.126 0.033 . 1 . . . . . 41 LEU CB . 51227 1 445 . 1 . 1 44 44 LEU CD1 C 13 21.996 0.054 . 2 . . . . . 41 LEU CD1 . 51227 1 446 . 1 . 1 44 44 LEU CD2 C 13 25.982 0.077 . 2 . . . . . 41 LEU CD2 . 51227 1 447 . 1 . 1 44 44 LEU N N 15 120.963 0.002 . 1 . . . . . 41 LEU N . 51227 1 448 . 1 . 1 45 45 ASP H H 1 7.916 0.002 . 1 . . . . . 42 ASP H . 51227 1 449 . 1 . 1 45 45 ASP HA H 1 4.298 0.008 . 1 . . . . . 42 ASP HA . 51227 1 450 . 1 . 1 45 45 ASP HB2 H 1 2.539 0.007 . 2 . . . . . 42 ASP HB2 . 51227 1 451 . 1 . 1 45 45 ASP HB3 H 1 2.618 0.009 . 2 . . . . . 42 ASP HB3 . 51227 1 452 . 1 . 1 45 45 ASP C C 13 177.559 0.003 . 1 . . . . . 42 ASP C . 51227 1 453 . 1 . 1 45 45 ASP CA C 13 56.241 0.118 . 1 . . . . . 42 ASP CA . 51227 1 454 . 1 . 1 45 45 ASP CB C 13 40.315 0.031 . 1 . . . . . 42 ASP CB . 51227 1 455 . 1 . 1 45 45 ASP N N 15 119.834 0.095 . 1 . . . . . 42 ASP N . 51227 1 456 . 1 . 1 46 46 ALA H H 1 7.506 0.014 . 1 . . . . . 43 ALA H . 51227 1 457 . 1 . 1 46 46 ALA HA H 1 4.070 0.014 . 1 . . . . . 43 ALA HA . 51227 1 458 . 1 . 1 46 46 ALA HB1 H 1 1.226 0.012 . 1 . . . . . 43 ALA HB1 . 51227 1 459 . 1 . 1 46 46 ALA HB2 H 1 1.226 0.012 . 1 . . . . . 43 ALA HB2 . 51227 1 460 . 1 . 1 46 46 ALA HB3 H 1 1.226 0.012 . 1 . . . . . 43 ALA HB3 . 51227 1 461 . 1 . 1 46 46 ALA C C 13 178.083 0.002 . 1 . . . . . 43 ALA C . 51227 1 462 . 1 . 1 46 46 ALA CA C 13 53.255 0.052 . 1 . . . . . 43 ALA CA . 51227 1 463 . 1 . 1 46 46 ALA CB C 13 18.543 0.031 . 1 . . . . . 43 ALA CB . 51227 1 464 . 1 . 1 46 46 ALA N N 15 121.594 0.146 . 1 . . . . . 43 ALA N . 51227 1 465 . 1 . 1 47 47 GLN H H 1 7.620 0.001 . 1 . . . . . 44 GLN H . 51227 1 466 . 1 . 1 47 47 GLN HA H 1 4.084 0.008 . 1 . . . . . 44 GLN HA . 51227 1 467 . 1 . 1 47 47 GLN HB2 H 1 1.965 0.008 . 2 . . . . . 44 GLN HB2 . 51227 1 468 . 1 . 1 47 47 GLN HB3 H 1 2.045 0.007 . 2 . . . . . 44 GLN HB3 . 51227 1 469 . 1 . 1 47 47 GLN HG2 H 1 2.245 0.018 . 2 . . . . . 44 GLN HG2 . 51227 1 470 . 1 . 1 47 47 GLN HG3 H 1 2.299 0.003 . 2 . . . . . 44 GLN HG3 . 51227 1 471 . 1 . 1 47 47 GLN HE21 H 1 6.626 0.005 . 1 . . . . . 44 GLN HE21 . 51227 1 472 . 1 . 1 47 47 GLN HE22 H 1 7.354 0.007 . 1 . . . . . 44 GLN HE22 . 51227 1 473 . 1 . 1 47 47 GLN C C 13 176.121 0.004 . 1 . . . . . 44 GLN C . 51227 1 474 . 1 . 1 47 47 GLN CA C 13 56.424 0.111 . 1 . . . . . 44 GLN CA . 51227 1 475 . 1 . 1 47 47 GLN CB C 13 28.615 0.125 . 1 . . . . . 44 GLN CB . 51227 1 476 . 1 . 1 47 47 GLN CG C 13 34.041 0.000 . 1 . . . . . 44 GLN CG . 51227 1 477 . 1 . 1 47 47 GLN N N 15 118.074 0.011 . 1 . . . . . 44 GLN N . 51227 1 478 . 1 . 1 47 47 GLN NE2 N 15 111.492 0.124 . 1 . . . . . 44 GLN NE2 . 51227 1 479 . 1 . 1 48 48 LEU H H 1 7.790 0.017 . 1 . . . . . 45 LEU H . 51227 1 480 . 1 . 1 48 48 LEU HA H 1 4.240 0.013 . 1 . . . . . 45 LEU HA . 51227 1 481 . 1 . 1 48 48 LEU HB2 H 1 1.511 0.014 . 1 . . . . . 45 LEU HB2 . 51227 1 482 . 1 . 1 48 48 LEU HD11 H 1 0.748 0.007 . 1 . . . . . 45 LEU HD11 . 51227 1 483 . 1 . 1 48 48 LEU HD12 H 1 0.748 0.007 . 1 . . . . . 45 LEU HD12 . 51227 1 484 . 1 . 1 48 48 LEU HD13 H 1 0.748 0.007 . 1 . . . . . 45 LEU HD13 . 51227 1 485 . 1 . 1 48 48 LEU C C 13 177.085 0.003 . 1 . . . . . 45 LEU C . 51227 1 486 . 1 . 1 48 48 LEU CA C 13 55.223 0.049 . 1 . . . . . 45 LEU CA . 51227 1 487 . 1 . 1 48 48 LEU CB C 13 42.307 0.028 . 1 . . . . . 45 LEU CB . 51227 1 488 . 1 . 1 48 48 LEU N N 15 122.203 0.004 . 1 . . . . . 45 LEU N . 51227 1 489 . 1 . 1 49 49 LEU H H 1 7.840 0.001 . 1 . . . . . 46 LEU H . 51227 1 490 . 1 . 1 49 49 LEU HA H 1 4.306 0.006 . 1 . . . . . 46 LEU HA . 51227 1 491 . 1 . 1 49 49 LEU HB2 H 1 1.515 0.018 . 1 . . . . . 46 LEU HB2 . 51227 1 492 . 1 . 1 49 49 LEU HD11 H 1 0.736 0.000 . 1 . . . . . 46 LEU HD11 . 51227 1 493 . 1 . 1 49 49 LEU HD12 H 1 0.736 0.000 . 1 . . . . . 46 LEU HD12 . 51227 1 494 . 1 . 1 49 49 LEU HD13 H 1 0.736 0.000 . 1 . . . . . 46 LEU HD13 . 51227 1 495 . 1 . 1 49 49 LEU C C 13 176.578 0.003 . 1 . . . . . 46 LEU C . 51227 1 496 . 1 . 1 49 49 LEU CA C 13 55.164 0.000 . 1 . . . . . 46 LEU CA . 51227 1 497 . 1 . 1 49 49 LEU CB C 13 42.219 0.009 . 1 . . . . . 46 LEU CB . 51227 1 498 . 1 . 1 49 49 LEU N N 15 123.700 0.007 . 1 . . . . . 46 LEU N . 51227 1 499 . 1 . 1 50 50 THR H H 1 7.479 0.000 . 1 . . . . . 47 THR H . 51227 1 500 . 1 . 1 50 50 THR HA H 1 4.029 0.009 . 1 . . . . . 47 THR HA . 51227 1 501 . 1 . 1 50 50 THR HB H 1 4.132 0.008 . 1 . . . . . 47 THR HB . 51227 1 502 . 1 . 1 50 50 THR HG21 H 1 1.026 0.020 . 1 . . . . . 47 THR HG21 . 51227 1 503 . 1 . 1 50 50 THR HG22 H 1 1.026 0.020 . 1 . . . . . 47 THR HG22 . 51227 1 504 . 1 . 1 50 50 THR HG23 H 1 1.026 0.020 . 1 . . . . . 47 THR HG23 . 51227 1 505 . 1 . 1 50 50 THR C C 13 179.128 0.000 . 1 . . . . . 47 THR C . 51227 1 506 . 1 . 1 50 50 THR CA C 13 62.948 0.062 . 1 . . . . . 47 THR CA . 51227 1 507 . 1 . 1 50 50 THR CB C 13 70.672 0.081 . 1 . . . . . 47 THR CB . 51227 1 508 . 1 . 1 50 50 THR N N 15 120.964 0.001 . 1 . . . . . 47 THR N . 51227 1 stop_ save_