data_52376 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52376 _Entry.Title ; Chemical shifts of folding intermediate N' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-28 _Entry.Accession_date 2024-03-28 _Entry.Last_release_date 2024-03-28 _Entry.Original_release_date 2024-03-28 _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 'Sri Teja' Adhada . . . 0000-0002-0576-0637 52376 2 Siddhartha Sarma . P. . 0000-0001-7619-8904 52376 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52376 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 324 52376 '15N chemical shifts' 74 52376 '1H chemical shifts' 74 52376 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 . . 2024-04-02 . original BMRB . 52376 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52376 _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 ; Slow conformational exchange between partially folded and near native states of Ubiquitin suggest a multi-state folding model ; _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 'Sri Teja' Adhada . . . . 52376 1 2 Siddhartha Sarma . P. . . 52376 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52376 _Assembly.ID 1 _Assembly.Name 'Ubiquitin folding intermediate' _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 yes _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 'Ubiquitin folding intermediate' 1 $entity_1 . . yes 'molten globule' yes no . . . 52376 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52376 _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 ; MMQIFVKTLTGKTITLEVES SDTIDNVKAKIQDKEGIPPD QQRLIFAGKQLEDGRTLADY NIQKESTLHLVLRLRGG' ; _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 77 _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 . MET . 52376 1 2 . MET . 52376 1 3 . GLN . 52376 1 4 . ILE . 52376 1 5 . PHE . 52376 1 6 . VAL . 52376 1 7 . LYS . 52376 1 8 . THR . 52376 1 9 . LEU . 52376 1 10 . THR . 52376 1 11 . GLY . 52376 1 12 . LYS . 52376 1 13 . THR . 52376 1 14 . ILE . 52376 1 15 . THR . 52376 1 16 . LEU . 52376 1 17 . GLU . 52376 1 18 . VAL . 52376 1 19 . GLU . 52376 1 20 . SER . 52376 1 21 . SER . 52376 1 22 . ASP . 52376 1 23 . THR . 52376 1 24 . ILE . 52376 1 25 . ASP . 52376 1 26 . ASN . 52376 1 27 . VAL . 52376 1 28 . LYS . 52376 1 29 . ALA . 52376 1 30 . LYS . 52376 1 31 . ILE . 52376 1 32 . GLN . 52376 1 33 . ASP . 52376 1 34 . LYS . 52376 1 35 . GLU . 52376 1 36 . GLY . 52376 1 37 . ILE . 52376 1 38 . PRO . 52376 1 39 . PRO . 52376 1 40 . ASP . 52376 1 41 . GLN . 52376 1 42 . GLN . 52376 1 43 . ARG . 52376 1 44 . LEU . 52376 1 45 . ILE . 52376 1 46 . PHE . 52376 1 47 . ALA . 52376 1 48 . GLY . 52376 1 49 . LYS . 52376 1 50 . GLN . 52376 1 51 . LEU . 52376 1 52 . GLU . 52376 1 53 . ASP . 52376 1 54 . GLY . 52376 1 55 . ARG . 52376 1 56 . THR . 52376 1 57 . LEU . 52376 1 58 . ALA . 52376 1 59 . ASP . 52376 1 60 . TYR . 52376 1 61 . ASN . 52376 1 62 . ILE . 52376 1 63 . GLN . 52376 1 64 . LYS . 52376 1 65 . GLU . 52376 1 66 . SER . 52376 1 67 . THR . 52376 1 68 . LEU . 52376 1 69 . HIS . 52376 1 70 . LEU . 52376 1 71 . VAL . 52376 1 72 . LEU . 52376 1 73 . ARG . 52376 1 74 . LEU . 52376 1 75 . ARG . 52376 1 76 . GLY . 52376 1 77 . GLY . 52376 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 52376 1 . MET 2 2 52376 1 . GLN 3 3 52376 1 . ILE 4 4 52376 1 . PHE 5 5 52376 1 . VAL 6 6 52376 1 . LYS 7 7 52376 1 . THR 8 8 52376 1 . LEU 9 9 52376 1 . THR 10 10 52376 1 . GLY 11 11 52376 1 . LYS 12 12 52376 1 . THR 13 13 52376 1 . ILE 14 14 52376 1 . THR 15 15 52376 1 . LEU 16 16 52376 1 . GLU 17 17 52376 1 . VAL 18 18 52376 1 . GLU 19 19 52376 1 . SER 20 20 52376 1 . SER 21 21 52376 1 . ASP 22 22 52376 1 . THR 23 23 52376 1 . ILE 24 24 52376 1 . ASP 25 25 52376 1 . ASN 26 26 52376 1 . VAL 27 27 52376 1 . LYS 28 28 52376 1 . ALA 29 29 52376 1 . LYS 30 30 52376 1 . ILE 31 31 52376 1 . GLN 32 32 52376 1 . ASP 33 33 52376 1 . LYS 34 34 52376 1 . GLU 35 35 52376 1 . GLY 36 36 52376 1 . ILE 37 37 52376 1 . PRO 38 38 52376 1 . PRO 39 39 52376 1 . ASP 40 40 52376 1 . GLN 41 41 52376 1 . GLN 42 42 52376 1 . ARG 43 43 52376 1 . LEU 44 44 52376 1 . ILE 45 45 52376 1 . PHE 46 46 52376 1 . ALA 47 47 52376 1 . GLY 48 48 52376 1 . LYS 49 49 52376 1 . GLN 50 50 52376 1 . LEU 51 51 52376 1 . GLU 52 52 52376 1 . ASP 53 53 52376 1 . GLY 54 54 52376 1 . ARG 55 55 52376 1 . THR 56 56 52376 1 . LEU 57 57 52376 1 . ALA 58 58 52376 1 . ASP 59 59 52376 1 . TYR 60 60 52376 1 . ASN 61 61 52376 1 . ILE 62 62 52376 1 . GLN 63 63 52376 1 . LYS 64 64 52376 1 . GLU 65 65 52376 1 . SER 66 66 52376 1 . THR 67 67 52376 1 . LEU 68 68 52376 1 . HIS 69 69 52376 1 . LEU 70 70 52376 1 . VAL 71 71 52376 1 . LEU 72 72 52376 1 . ARG 73 73 52376 1 . LEU 74 74 52376 1 . ARG 75 75 52376 1 . GLY 76 76 52376 1 . GLY 77 77 52376 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 52376 _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 . 39947 organism . 'Oryza sativa Japonica Group' 'Japanese rice' . . Eukaryota Viridiplantae Oryza sativa . . . . . . . . . . . . . 52376 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 52376 _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 . . pET21a(+) . . . 52376 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52376 _Sample.ID 1 _Sample.Name osubq_pH2 _Sample.Type solution _Sample.Sub_type . _Sample.Details pH2 _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 'Ubiquitin from Rice (Oryza sativa)' 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 52376 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52376 _Sample.ID 2 _Sample.Name osubq_pH2_15N _Sample.Type solution _Sample.Sub_type . _Sample.Details pH2 _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 'Ubiquitin from Rice (Oryza sativa)' [U-15N] . . 1 $entity_1 . . 1 . . mM 0.1 . . . 52376 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52376 _Sample.ID 3 _Sample.Name osubq_pH2_13C_15N _Sample.Type solution _Sample.Sub_type . _Sample.Details pH2 _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 'Ubiquitin from Rice (Oryza sativa)' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 52376 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 52376 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'low pH conditions' _Sample_condition_list.Details pH2 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 52376 1 pH 2 . pH 52376 1 pressure 1 . atm 52376 1 temperature 303 . K 52376 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52376 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52376 1 'peak picking' . 52376 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52376 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52376 2 processing . 52376 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52376 _Software.ID 3 _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 collection . 52376 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52376 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52376 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52376 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52376 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Agilent _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DirectDrive _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52376 _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 . . . . . . . . . . . . . . . . . 52376 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 1 4 '3D HNCO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 1 5 '3D HNCACB' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 1 7 '3D C(CO)NH' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52376 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 52376 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 external indirect 0.251449530 . . . . . 52376 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52376 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 52376 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 52376 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name N' _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' . . . 52376 1 3 '3D CBCA(CO)NH' . . . 52376 1 4 '3D HNCO' . . . 52376 1 5 '3D HNCACB' . . . 52376 1 6 '3D HN(CA)CO' . . . 52376 1 7 '3D C(CO)NH' . . . 52376 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 . . 52376 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 C C 13 171.476 0.000 . 1 . . . . . 1 MET C . 52376 1 2 . 1 . 1 1 1 MET CA C 13 54.966 0.030 . 1 . . . . . 1 MET CA . 52376 1 3 . 1 . 1 1 1 MET CB C 13 33.312 0.082 . 1 . . . . . 1 MET CB . 52376 1 4 . 1 . 1 1 1 MET CG C 13 31.457 0.000 . 1 . . . . . 1 MET CG . 52376 1 5 . 1 . 1 2 2 MET H H 1 9.322 0.009 . 1 . . . . . 2 MET HN . 52376 1 6 . 1 . 1 2 2 MET C C 13 172.256 0.004 . 1 . . . . . 2 MET C . 52376 1 7 . 1 . 1 2 2 MET CA C 13 54.244 0.034 . 1 . . . . . 2 MET CA . 52376 1 8 . 1 . 1 2 2 MET CB C 13 35.686 0.066 . 1 . . . . . 2 MET CB . 52376 1 9 . 1 . 1 2 2 MET CG C 13 31.481 0.000 . 1 . . . . . 2 MET CG . 52376 1 10 . 1 . 1 2 2 MET N N 15 120.486 0.013 . 1 . . . . . 2 MET N . 52376 1 11 . 1 . 1 3 3 GLN H H 1 8.310 0.009 . 1 . . . . . 3 GLN HN . 52376 1 12 . 1 . 1 3 3 GLN C C 13 175.635 0.005 . 1 . . . . . 3 GLN C . 52376 1 13 . 1 . 1 3 3 GLN CA C 13 54.550 0.038 . 1 . . . . . 3 GLN CA . 52376 1 14 . 1 . 1 3 3 GLN CB C 13 30.786 0.055 . 1 . . . . . 3 GLN CB . 52376 1 15 . 1 . 1 3 3 GLN CG C 13 34.735 0.000 . 1 . . . . . 3 GLN CG . 52376 1 16 . 1 . 1 3 3 GLN N N 15 122.166 0.018 . 1 . . . . . 3 GLN N . 52376 1 17 . 1 . 1 4 4 ILE H H 1 8.350 0.010 . 1 . . . . . 4 ILE HN . 52376 1 18 . 1 . 1 4 4 ILE C C 13 172.521 0.003 . 1 . . . . . 4 ILE C . 52376 1 19 . 1 . 1 4 4 ILE CA C 13 59.318 0.055 . 1 . . . . . 4 ILE CA . 52376 1 20 . 1 . 1 4 4 ILE CB C 13 42.163 0.046 . 1 . . . . . 4 ILE CB . 52376 1 21 . 1 . 1 4 4 ILE CG1 C 13 25.268 0.000 . 1 . . . . . 4 ILE CG1 . 52376 1 22 . 1 . 1 4 4 ILE CG2 C 13 17.890 0.000 . 1 . . . . . 4 ILE CG2 . 52376 1 23 . 1 . 1 4 4 ILE CD1 C 13 14.205 0.000 . 1 . . . . . 4 ILE CD1 . 52376 1 24 . 1 . 1 4 4 ILE N N 15 116.669 0.010 . 1 . . . . . 4 ILE N . 52376 1 25 . 1 . 1 5 5 PHE H H 1 8.642 0.010 . 1 . . . . . 5 PHE HN . 52376 1 26 . 1 . 1 5 5 PHE C C 13 175.301 0.006 . 1 . . . . . 5 PHE C . 52376 1 27 . 1 . 1 5 5 PHE CA C 13 55.356 0.042 . 1 . . . . . 5 PHE CA . 52376 1 28 . 1 . 1 5 5 PHE CB C 13 41.574 0.061 . 1 . . . . . 5 PHE CB . 52376 1 29 . 1 . 1 5 5 PHE N N 15 118.277 0.014 . 1 . . . . . 5 PHE N . 52376 1 30 . 1 . 1 6 6 VAL H H 1 9.180 0.010 . 1 . . . . . 6 VAL HN . 52376 1 31 . 1 . 1 6 6 VAL C C 13 174.846 0.005 . 1 . . . . . 6 VAL C . 52376 1 32 . 1 . 1 6 6 VAL CA C 13 60.727 0.034 . 1 . . . . . 6 VAL CA . 52376 1 33 . 1 . 1 6 6 VAL CB C 13 33.994 0.062 . 1 . . . . . 6 VAL CB . 52376 1 34 . 1 . 1 6 6 VAL CG1 C 13 22.318 0.000 . 2 . . . . . 6 VAL CG1 . 52376 1 35 . 1 . 1 6 6 VAL CG2 C 13 20.689 0.000 . 2 . . . . . 6 VAL CG2 . 52376 1 36 . 1 . 1 6 6 VAL N N 15 120.830 0.016 . 1 . . . . . 6 VAL N . 52376 1 37 . 1 . 1 7 7 LYS H H 1 8.781 0.010 . 1 . . . . . 7 LYS HN . 52376 1 38 . 1 . 1 7 7 LYS C C 13 176.798 0.006 . 1 . . . . . 7 LYS C . 52376 1 39 . 1 . 1 7 7 LYS CA C 13 54.676 0.041 . 1 . . . . . 7 LYS CA . 52376 1 40 . 1 . 1 7 7 LYS CB C 13 35.444 0.072 . 1 . . . . . 7 LYS CB . 52376 1 41 . 1 . 1 7 7 LYS CG C 13 25.020 0.000 . 1 . . . . . 7 LYS CG . 52376 1 42 . 1 . 1 7 7 LYS CD C 13 29.491 0.000 . 1 . . . . . 7 LYS CD . 52376 1 43 . 1 . 1 7 7 LYS CE C 13 41.922 0.000 . 1 . . . . . 7 LYS CE . 52376 1 44 . 1 . 1 7 7 LYS N N 15 128.165 0.009 . 1 . . . . . 7 LYS N . 52376 1 45 . 1 . 1 8 8 THR H H 1 8.630 0.009 . 1 . . . . . 8 THR HN . 52376 1 46 . 1 . 1 8 8 THR C C 13 176.640 0.005 . 1 . . . . . 8 THR C . 52376 1 47 . 1 . 1 8 8 THR CA C 13 60.565 0.034 . 1 . . . . . 8 THR CA . 52376 1 48 . 1 . 1 8 8 THR CB C 13 70.666 0.016 . 1 . . . . . 8 THR CB . 52376 1 49 . 1 . 1 8 8 THR CG2 C 13 21.582 0.000 . 1 . . . . . 8 THR CG2 . 52376 1 50 . 1 . 1 8 8 THR N N 15 115.954 0.018 . 1 . . . . . 8 THR N . 52376 1 51 . 1 . 1 9 9 LEU H H 1 9.029 0.009 . 1 . . . . . 9 LEU HN . 52376 1 52 . 1 . 1 9 9 LEU C C 13 178.611 0.004 . 1 . . . . . 9 LEU C . 52376 1 53 . 1 . 1 9 9 LEU CA C 13 57.628 0.032 . 1 . . . . . 9 LEU CA . 52376 1 54 . 1 . 1 9 9 LEU CB C 13 41.905 0.043 . 1 . . . . . 9 LEU CB . 52376 1 55 . 1 . 1 9 9 LEU CG C 13 27.336 0.000 . 1 . . . . . 9 LEU CG . 52376 1 56 . 1 . 1 9 9 LEU CD1 C 13 25.195 0.000 . 2 . . . . . 9 LEU CD1 . 52376 1 57 . 1 . 1 9 9 LEU CD2 C 13 23.847 0.000 . 2 . . . . . 9 LEU CD2 . 52376 1 58 . 1 . 1 9 9 LEU N N 15 121.807 0.151 . 1 . . . . . 9 LEU N . 52376 1 59 . 1 . 1 10 10 THR H H 1 7.590 0.009 . 1 . . . . . 10 THR HN . 52376 1 60 . 1 . 1 10 10 THR C C 13 175.238 0.066 . 1 . . . . . 10 THR C . 52376 1 61 . 1 . 1 10 10 THR CA C 13 61.346 0.043 . 1 . . . . . 10 THR CA . 52376 1 62 . 1 . 1 10 10 THR CB C 13 69.134 0.020 . 1 . . . . . 10 THR CB . 52376 1 63 . 1 . 1 10 10 THR CG2 C 13 21.955 0.000 . 1 . . . . . 10 THR CG2 . 52376 1 64 . 1 . 1 10 10 THR N N 15 105.776 0.064 . 1 . . . . . 10 THR N . 52376 1 65 . 1 . 1 11 11 GLY H H 1 7.779 0.010 . 1 . . . . . 11 GLY HN . 52376 1 66 . 1 . 1 11 11 GLY C C 13 174.096 0.003 . 1 . . . . . 11 GLY C . 52376 1 67 . 1 . 1 11 11 GLY CA C 13 45.345 0.038 . 1 . . . . . 11 GLY CA . 52376 1 68 . 1 . 1 11 11 GLY N N 15 109.164 0.013 . 1 . . . . . 11 GLY N . 52376 1 69 . 1 . 1 12 12 LYS H H 1 7.338 0.010 . 1 . . . . . 12 LYS HN . 52376 1 70 . 1 . 1 12 12 LYS C C 13 176.191 0.005 . 1 . . . . . 12 LYS C . 52376 1 71 . 1 . 1 12 12 LYS CA C 13 56.099 0.045 . 1 . . . . . 12 LYS CA . 52376 1 72 . 1 . 1 12 12 LYS CB C 13 32.821 0.060 . 1 . . . . . 12 LYS CB . 52376 1 73 . 1 . 1 12 12 LYS CG C 13 24.850 0.000 . 1 . . . . . 12 LYS CG . 52376 1 74 . 1 . 1 12 12 LYS CD C 13 29.000 0.000 . 1 . . . . . 12 LYS CD . 52376 1 75 . 1 . 1 12 12 LYS CE C 13 42.180 0.000 . 1 . . . . . 12 LYS CE . 52376 1 76 . 1 . 1 12 12 LYS N N 15 121.253 0.015 . 1 . . . . . 12 LYS N . 52376 1 77 . 1 . 1 13 13 THR H H 1 8.705 0.008 . 1 . . . . . 13 THR HN . 52376 1 78 . 1 . 1 13 13 THR C C 13 174.237 0.005 . 1 . . . . . 13 THR C . 52376 1 79 . 1 . 1 13 13 THR CA C 13 62.463 0.041 . 1 . . . . . 13 THR CA . 52376 1 80 . 1 . 1 13 13 THR CB C 13 70.104 0.016 . 1 . . . . . 13 THR CB . 52376 1 81 . 1 . 1 13 13 THR CG2 C 13 22.132 0.000 . 1 . . . . . 13 THR CG2 . 52376 1 82 . 1 . 1 13 13 THR N N 15 120.756 0.007 . 1 . . . . . 13 THR N . 52376 1 83 . 1 . 1 14 14 ILE H H 1 9.181 0.010 . 1 . . . . . 14 ILE HN . 52376 1 84 . 1 . 1 14 14 ILE C C 13 174.878 0.004 . 1 . . . . . 14 ILE C . 52376 1 85 . 1 . 1 14 14 ILE CA C 13 59.905 0.059 . 1 . . . . . 14 ILE CA . 52376 1 86 . 1 . 1 14 14 ILE CB C 13 40.980 0.046 . 1 . . . . . 14 ILE CB . 52376 1 87 . 1 . 1 14 14 ILE CG1 C 13 26.837 0.000 . 1 . . . . . 14 ILE CG1 . 52376 1 88 . 1 . 1 14 14 ILE CG2 C 13 17.783 0.000 . 1 . . . . . 14 ILE CG2 . 52376 1 89 . 1 . 1 14 14 ILE CD1 C 13 14.387 0.000 . 1 . . . . . 14 ILE CD1 . 52376 1 90 . 1 . 1 14 14 ILE N N 15 125.546 0.015 . 1 . . . . . 14 ILE N . 52376 1 91 . 1 . 1 15 15 THR H H 1 8.619 0.008 . 1 . . . . . 15 THR HN . 52376 1 92 . 1 . 1 15 15 THR C C 13 173.714 0.003 . 1 . . . . . 15 THR C . 52376 1 93 . 1 . 1 15 15 THR CA C 13 61.680 0.056 . 1 . . . . . 15 THR CA . 52376 1 94 . 1 . 1 15 15 THR CB C 13 69.757 0.032 . 1 . . . . . 15 THR CB . 52376 1 95 . 1 . 1 15 15 THR CG2 C 13 21.964 0.000 . 1 . . . . . 15 THR CG2 . 52376 1 96 . 1 . 1 15 15 THR N N 15 120.617 0.019 . 1 . . . . . 15 THR N . 52376 1 97 . 1 . 1 16 16 LEU H H 1 8.727 0.010 . 1 . . . . . 16 LEU HN . 52376 1 98 . 1 . 1 16 16 LEU C C 13 174.856 0.003 . 1 . . . . . 16 LEU C . 52376 1 99 . 1 . 1 16 16 LEU CA C 13 52.877 0.040 . 1 . . . . . 16 LEU CA . 52376 1 100 . 1 . 1 16 16 LEU CB C 13 46.783 0.044 . 1 . . . . . 16 LEU CB . 52376 1 101 . 1 . 1 16 16 LEU CG C 13 27.085 0.000 . 1 . . . . . 16 LEU CG . 52376 1 102 . 1 . 1 16 16 LEU CD1 C 13 24.175 0.000 . 2 . . . . . 16 LEU CD1 . 52376 1 103 . 1 . 1 16 16 LEU CD2 C 13 19.286 0.000 . 2 . . . . . 16 LEU CD2 . 52376 1 104 . 1 . 1 16 16 LEU N N 15 124.637 0.013 . 1 . . . . . 16 LEU N . 52376 1 105 . 1 . 1 17 17 GLU H H 1 8.147 0.011 . 1 . . . . . 17 GLU HN . 52376 1 106 . 1 . 1 17 17 GLU C C 13 175.797 0.003 . 1 . . . . . 17 GLU C . 52376 1 107 . 1 . 1 17 17 GLU CA C 13 54.546 0.031 . 1 . . . . . 17 GLU CA . 52376 1 108 . 1 . 1 17 17 GLU CB C 13 28.612 0.061 . 1 . . . . . 17 GLU CB . 52376 1 109 . 1 . 1 17 17 GLU CG C 13 32.580 0.000 . 1 . . . . . 17 GLU CG . 52376 1 110 . 1 . 1 17 17 GLU N N 15 120.600 0.038 . 1 . . . . . 17 GLU N . 52376 1 111 . 1 . 1 18 18 VAL H H 1 8.952 0.010 . 1 . . . . . 18 VAL HN . 52376 1 112 . 1 . 1 18 18 VAL C C 13 174.116 0.004 . 1 . . . . . 18 VAL C . 52376 1 113 . 1 . 1 18 18 VAL CA C 13 58.567 0.029 . 1 . . . . . 18 VAL CA . 52376 1 114 . 1 . 1 18 18 VAL CB C 13 36.206 0.046 . 1 . . . . . 18 VAL CB . 52376 1 115 . 1 . 1 18 18 VAL CG1 C 13 22.175 0.000 . 2 . . . . . 18 VAL CG1 . 52376 1 116 . 1 . 1 18 18 VAL CG2 C 13 19.288 0.000 . 2 . . . . . 18 VAL CG2 . 52376 1 117 . 1 . 1 18 18 VAL N N 15 116.061 0.011 . 1 . . . . . 18 VAL N . 52376 1 118 . 1 . 1 19 19 GLU H H 1 7.928 0.011 . 1 . . . . . 19 GLU HN . 52376 1 119 . 1 . 1 19 19 GLU C C 13 177.882 0.032 . 1 . . . . . 19 GLU C . 52376 1 120 . 1 . 1 19 19 GLU CA C 13 53.562 0.035 . 1 . . . . . 19 GLU CA . 52376 1 121 . 1 . 1 19 19 GLU CB C 13 30.892 0.054 . 1 . . . . . 19 GLU CB . 52376 1 122 . 1 . 1 19 19 GLU CG C 13 32.792 0.000 . 1 . . . . . 19 GLU CG . 52376 1 123 . 1 . 1 19 19 GLU N N 15 116.304 0.009 . 1 . . . . . 19 GLU N . 52376 1 124 . 1 . 1 20 20 SER H H 1 9.159 0.009 . 1 . . . . . 20 SER HN . 52376 1 125 . 1 . 1 20 20 SER C C 13 173.007 0.002 . 1 . . . . . 20 SER C . 52376 1 126 . 1 . 1 20 20 SER CA C 13 62.232 0.000 . 1 . . . . . 20 SER CA . 52376 1 127 . 1 . 1 20 20 SER CB C 13 62.399 0.049 . 1 . . . . . 20 SER CB . 52376 1 128 . 1 . 1 20 20 SER N N 15 118.869 0.016 . 1 . . . . . 20 SER N . 52376 1 129 . 1 . 1 21 21 SER H H 1 7.255 0.011 . 1 . . . . . 21 SER HN . 52376 1 130 . 1 . 1 21 21 SER C C 13 174.472 0.005 . 1 . . . . . 21 SER C . 52376 1 131 . 1 . 1 21 21 SER CA C 13 57.510 0.034 . 1 . . . . . 21 SER CA . 52376 1 132 . 1 . 1 21 21 SER CB C 13 63.337 0.022 . 1 . . . . . 21 SER CB . 52376 1 133 . 1 . 1 21 21 SER N N 15 109.102 0.014 . 1 . . . . . 21 SER N . 52376 1 134 . 1 . 1 22 22 ASP H H 1 7.758 0.010 . 1 . . . . . 22 ASP HN . 52376 1 135 . 1 . 1 22 22 ASP C C 13 175.894 0.004 . 1 . . . . . 22 ASP C . 52376 1 136 . 1 . 1 22 22 ASP CA C 13 54.758 0.038 . 1 . . . . . 22 ASP CA . 52376 1 137 . 1 . 1 22 22 ASP CB C 13 39.587 0.048 . 1 . . . . . 22 ASP CB . 52376 1 138 . 1 . 1 22 22 ASP N N 15 122.081 0.010 . 1 . . . . . 22 ASP N . 52376 1 139 . 1 . 1 23 23 THR H H 1 8.135 0.010 . 1 . . . . . 23 THR HN . 52376 1 140 . 1 . 1 23 23 THR C C 13 176.636 0.004 . 1 . . . . . 23 THR C . 52376 1 141 . 1 . 1 23 23 THR CA C 13 59.867 0.046 . 1 . . . . . 23 THR CA . 52376 1 142 . 1 . 1 23 23 THR CB C 13 71.551 0.017 . 1 . . . . . 23 THR CB . 52376 1 143 . 1 . 1 23 23 THR CG2 C 13 22.104 0.000 . 1 . . . . . 23 THR CG2 . 52376 1 144 . 1 . 1 23 23 THR N N 15 109.428 0.010 . 1 . . . . . 23 THR N . 52376 1 145 . 1 . 1 24 24 ILE H H 1 8.625 0.010 . 1 . . . . . 24 ILE HN . 52376 1 146 . 1 . 1 24 24 ILE C C 13 178.643 0.004 . 1 . . . . . 24 ILE C . 52376 1 147 . 1 . 1 24 24 ILE CA C 13 62.237 0.042 . 1 . . . . . 24 ILE CA . 52376 1 148 . 1 . 1 24 24 ILE CB C 13 34.571 0.043 . 1 . . . . . 24 ILE CB . 52376 1 149 . 1 . 1 24 24 ILE CG1 C 13 28.120 0.000 . 1 . . . . . 24 ILE CG1 . 52376 1 150 . 1 . 1 24 24 ILE CG2 C 13 18.076 0.000 . 1 . . . . . 24 ILE CG2 . 52376 1 151 . 1 . 1 24 24 ILE CD1 C 13 10.239 0.000 . 1 . . . . . 24 ILE CD1 . 52376 1 152 . 1 . 1 24 24 ILE N N 15 121.331 0.017 . 1 . . . . . 24 ILE N . 52376 1 153 . 1 . 1 25 25 ASP H H 1 9.054 0.010 . 1 . . . . . 25 ASP HN . 52376 1 154 . 1 . 1 25 25 ASP C C 13 178.119 0.007 . 1 . . . . . 25 ASP C . 52376 1 155 . 1 . 1 25 25 ASP CA C 13 56.713 0.047 . 1 . . . . . 25 ASP CA . 52376 1 156 . 1 . 1 25 25 ASP CB C 13 38.413 0.054 . 1 . . . . . 25 ASP CB . 52376 1 157 . 1 . 1 25 25 ASP N N 15 118.406 0.011 . 1 . . . . . 25 ASP N . 52376 1 158 . 1 . 1 26 26 ASN H H 1 8.009 0.012 . 1 . . . . . 26 ASN HN . 52376 1 159 . 1 . 1 26 26 ASN C C 13 178.014 0.009 . 1 . . . . . 26 ASN C . 52376 1 160 . 1 . 1 26 26 ASN CA C 13 56.322 0.070 . 1 . . . . . 26 ASN CA . 52376 1 161 . 1 . 1 26 26 ASN CB C 13 38.811 0.039 . 1 . . . . . 26 ASN CB . 52376 1 162 . 1 . 1 26 26 ASN N N 15 120.035 0.085 . 1 . . . . . 26 ASN N . 52376 1 163 . 1 . 1 27 27 VAL H H 1 7.966 0.010 . 1 . . . . . 27 VAL HN . 52376 1 164 . 1 . 1 27 27 VAL C C 13 177.758 0.000 . 1 . . . . . 27 VAL C . 52376 1 165 . 1 . 1 27 27 VAL CA C 13 67.593 0.026 . 1 . . . . . 27 VAL CA . 52376 1 166 . 1 . 1 27 27 VAL CB C 13 30.908 0.001 . 1 . . . . . 27 VAL CB . 52376 1 167 . 1 . 1 27 27 VAL CG1 C 13 23.605 0.000 . 2 . . . . . 27 VAL CG1 . 52376 1 168 . 1 . 1 27 27 VAL CG2 C 13 21.392 0.000 . 2 . . . . . 27 VAL CG2 . 52376 1 169 . 1 . 1 27 27 VAL N N 15 121.561 0.013 . 1 . . . . . 27 VAL N . 52376 1 170 . 1 . 1 28 28 LYS H H 1 8.611 0.009 . 1 . . . . . 28 LYS HN . 52376 1 171 . 1 . 1 28 28 LYS C C 13 180.363 0.009 . 1 . . . . . 28 LYS C . 52376 1 172 . 1 . 1 28 28 LYS CA C 13 59.337 0.040 . 1 . . . . . 28 LYS CA . 52376 1 173 . 1 . 1 28 28 LYS CB C 13 33.832 0.061 . 1 . . . . . 28 LYS CB . 52376 1 174 . 1 . 1 28 28 LYS CG C 13 26.215 0.000 . 1 . . . . . 28 LYS CG . 52376 1 175 . 1 . 1 28 28 LYS CD C 13 30.623 0.000 . 1 . . . . . 28 LYS CD . 52376 1 176 . 1 . 1 28 28 LYS CE C 13 42.646 0.000 . 1 . . . . . 28 LYS CE . 52376 1 177 . 1 . 1 28 28 LYS N N 15 118.822 0.008 . 1 . . . . . 28 LYS N . 52376 1 178 . 1 . 1 29 29 ALA H H 1 7.919 0.009 . 1 . . . . . 29 ALA HN . 52376 1 179 . 1 . 1 29 29 ALA C C 13 180.169 0.016 . 1 . . . . . 29 ALA C . 52376 1 180 . 1 . 1 29 29 ALA CA C 13 55.281 0.039 . 1 . . . . . 29 ALA CA . 52376 1 181 . 1 . 1 29 29 ALA CB C 13 17.771 0.064 . 1 . . . . . 29 ALA CB . 52376 1 182 . 1 . 1 29 29 ALA N N 15 123.421 0.015 . 1 . . . . . 29 ALA N . 52376 1 183 . 1 . 1 30 30 LYS H H 1 7.801 0.009 . 1 . . . . . 30 LYS HN . 52376 1 184 . 1 . 1 30 30 LYS C C 13 180.135 0.002 . 1 . . . . . 30 LYS C . 52376 1 185 . 1 . 1 30 30 LYS CA C 13 59.526 0.044 . 1 . . . . . 30 LYS CA . 52376 1 186 . 1 . 1 30 30 LYS CB C 13 33.054 0.062 . 1 . . . . . 30 LYS CB . 52376 1 187 . 1 . 1 30 30 LYS CG C 13 26.003 0.000 . 1 . . . . . 30 LYS CG . 52376 1 188 . 1 . 1 30 30 LYS CD C 13 29.617 0.000 . 1 . . . . . 30 LYS CD . 52376 1 189 . 1 . 1 30 30 LYS N N 15 119.794 0.007 . 1 . . . . . 30 LYS N . 52376 1 190 . 1 . 1 31 31 ILE H H 1 8.302 0.008 . 1 . . . . . 31 ILE HN . 52376 1 191 . 1 . 1 31 31 ILE C C 13 178.357 0.000 . 1 . . . . . 31 ILE C . 52376 1 192 . 1 . 1 31 31 ILE CA C 13 66.054 0.027 . 1 . . . . . 31 ILE CA . 52376 1 193 . 1 . 1 31 31 ILE CB C 13 36.789 0.074 . 1 . . . . . 31 ILE CB . 52376 1 194 . 1 . 1 31 31 ILE CG1 C 13 30.692 0.000 . 1 . . . . . 31 ILE CG1 . 52376 1 195 . 1 . 1 31 31 ILE CG2 C 13 16.986 0.000 . 1 . . . . . 31 ILE CG2 . 52376 1 196 . 1 . 1 31 31 ILE CD1 C 13 15.535 0.000 . 1 . . . . . 31 ILE CD1 . 52376 1 197 . 1 . 1 31 31 ILE N N 15 121.175 0.036 . 1 . . . . . 31 ILE N . 52376 1 198 . 1 . 1 32 32 GLN H H 1 8.611 0.009 . 1 . . . . . 32 GLN HN . 52376 1 199 . 1 . 1 32 32 GLN C C 13 178.795 0.004 . 1 . . . . . 32 GLN C . 52376 1 200 . 1 . 1 32 32 GLN CA C 13 59.928 0.047 . 1 . . . . . 32 GLN CA . 52376 1 201 . 1 . 1 32 32 GLN CB C 13 27.664 0.021 . 1 . . . . . 32 GLN CB . 52376 1 202 . 1 . 1 32 32 GLN CG C 13 33.480 0.000 . 1 . . . . . 32 GLN CG . 52376 1 203 . 1 . 1 32 32 GLN N N 15 123.705 0.008 . 1 . . . . . 32 GLN N . 52376 1 204 . 1 . 1 33 33 ASP H H 1 8.070 0.010 . 1 . . . . . 33 ASP HN . 52376 1 205 . 1 . 1 33 33 ASP C C 13 176.440 0.004 . 1 . . . . . 33 ASP C . 52376 1 206 . 1 . 1 33 33 ASP CA C 13 56.233 0.033 . 1 . . . . . 33 ASP CA . 52376 1 207 . 1 . 1 33 33 ASP CB C 13 38.357 0.047 . 1 . . . . . 33 ASP CB . 52376 1 208 . 1 . 1 33 33 ASP N N 15 118.649 0.015 . 1 . . . . . 33 ASP N . 52376 1 209 . 1 . 1 34 34 LYS H H 1 7.499 0.010 . 1 . . . . . 34 LYS HN . 52376 1 210 . 1 . 1 34 34 LYS C C 13 177.631 0.016 . 1 . . . . . 34 LYS C . 52376 1 211 . 1 . 1 34 34 LYS CA C 13 57.714 0.039 . 1 . . . . . 34 LYS CA . 52376 1 212 . 1 . 1 34 34 LYS CB C 13 34.210 0.054 . 1 . . . . . 34 LYS CB . 52376 1 213 . 1 . 1 34 34 LYS CG C 13 25.207 0.000 . 1 . . . . . 34 LYS CG . 52376 1 214 . 1 . 1 34 34 LYS CD C 13 28.883 0.000 . 1 . . . . . 34 LYS CD . 52376 1 215 . 1 . 1 34 34 LYS CE C 13 42.092 0.000 . 1 . . . . . 34 LYS CE . 52376 1 216 . 1 . 1 34 34 LYS N N 15 115.497 0.012 . 1 . . . . . 34 LYS N . 52376 1 217 . 1 . 1 35 35 GLU H H 1 8.735 0.009 . 1 . . . . . 35 GLU HN . 52376 1 218 . 1 . 1 35 35 GLU C C 13 177.190 0.007 . 1 . . . . . 35 GLU C . 52376 1 219 . 1 . 1 35 35 GLU CA C 13 54.886 0.033 . 1 . . . . . 35 GLU CA . 52376 1 220 . 1 . 1 35 35 GLU CB C 13 31.565 0.053 . 1 . . . . . 35 GLU CB . 52376 1 221 . 1 . 1 35 35 GLU CG C 13 33.283 0.000 . 1 . . . . . 35 GLU CG . 52376 1 222 . 1 . 1 35 35 GLU N N 15 113.176 0.017 . 1 . . . . . 35 GLU N . 52376 1 223 . 1 . 1 36 36 GLY H H 1 8.517 0.010 . 1 . . . . . 36 GLY HN . 52376 1 224 . 1 . 1 36 36 GLY C C 13 173.737 0.006 . 1 . . . . . 36 GLY C . 52376 1 225 . 1 . 1 36 36 GLY CA C 13 46.157 0.043 . 1 . . . . . 36 GLY CA . 52376 1 226 . 1 . 1 36 36 GLY N N 15 108.866 0.009 . 1 . . . . . 36 GLY N . 52376 1 227 . 1 . 1 37 37 ILE H H 1 6.103 0.012 . 1 . . . . . 37 ILE HN . 52376 1 228 . 1 . 1 37 37 ILE C C 13 173.426 0.000 . 1 . . . . . 37 ILE C . 52376 1 229 . 1 . 1 37 37 ILE CA C 13 57.680 0.000 . 1 . . . . . 37 ILE CA . 52376 1 230 . 1 . 1 37 37 ILE CB C 13 40.636 0.000 . 1 . . . . . 37 ILE CB . 52376 1 231 . 1 . 1 37 37 ILE N N 15 119.912 0.011 . 1 . . . . . 37 ILE N . 52376 1 232 . 1 . 1 39 39 PRO C C 13 178.343 0.000 . 1 . . . . . 39 PRO C . 52376 1 233 . 1 . 1 39 39 PRO CA C 13 66.273 0.033 . 1 . . . . . 39 PRO CA . 52376 1 234 . 1 . 1 39 39 PRO CB C 13 32.718 0.059 . 1 . . . . . 39 PRO CB . 52376 1 235 . 1 . 1 39 39 PRO CG C 13 27.615 0.000 . 1 . . . . . 39 PRO CG . 52376 1 236 . 1 . 1 39 39 PRO CD C 13 51.039 0.000 . 1 . . . . . 39 PRO CD . 52376 1 237 . 1 . 1 40 40 ASP H H 1 8.748 0.008 . 1 . . . . . 40 ASP HN . 52376 1 238 . 1 . 1 40 40 ASP C C 13 176.500 0.009 . 1 . . . . . 40 ASP C . 52376 1 239 . 1 . 1 40 40 ASP CA C 13 54.978 0.069 . 1 . . . . . 40 ASP CA . 52376 1 240 . 1 . 1 40 40 ASP CB C 13 37.585 0.059 . 1 . . . . . 40 ASP CB . 52376 1 241 . 1 . 1 40 40 ASP N N 15 113.354 0.023 . 1 . . . . . 40 ASP N . 52376 1 242 . 1 . 1 41 41 GLN H H 1 7.923 0.010 . 1 . . . . . 41 GLN HN . 52376 1 243 . 1 . 1 41 41 GLN C C 13 175.046 0.003 . 1 . . . . . 41 GLN C . 52376 1 244 . 1 . 1 41 41 GLN CA C 13 55.632 0.059 . 1 . . . . . 41 GLN CA . 52376 1 245 . 1 . 1 41 41 GLN CB C 13 30.080 0.051 . 1 . . . . . 41 GLN CB . 52376 1 246 . 1 . 1 41 41 GLN CG C 13 34.433 0.000 . 1 . . . . . 41 GLN CG . 52376 1 247 . 1 . 1 41 41 GLN N N 15 118.009 0.018 . 1 . . . . . 41 GLN N . 52376 1 248 . 1 . 1 42 42 GLN H H 1 7.478 0.010 . 1 . . . . . 42 GLN HN . 52376 1 249 . 1 . 1 42 42 GLN C C 13 176.269 0.004 . 1 . . . . . 42 GLN C . 52376 1 250 . 1 . 1 42 42 GLN CA C 13 56.284 0.049 . 1 . . . . . 42 GLN CA . 52376 1 251 . 1 . 1 42 42 GLN CB C 13 31.505 0.054 . 1 . . . . . 42 GLN CB . 52376 1 252 . 1 . 1 42 42 GLN CG C 13 33.346 0.000 . 1 . . . . . 42 GLN CG . 52376 1 253 . 1 . 1 42 42 GLN N N 15 117.800 0.022 . 1 . . . . . 42 GLN N . 52376 1 254 . 1 . 1 43 43 ARG H H 1 8.542 0.010 . 1 . . . . . 43 ARG HN . 52376 1 255 . 1 . 1 43 43 ARG C C 13 173.935 0.004 . 1 . . . . . 43 ARG C . 52376 1 256 . 1 . 1 43 43 ARG CA C 13 55.106 0.059 . 1 . . . . . 43 ARG CA . 52376 1 257 . 1 . 1 43 43 ARG CB C 13 31.628 0.057 . 1 . . . . . 43 ARG CB . 52376 1 258 . 1 . 1 43 43 ARG CG C 13 27.039 0.000 . 1 . . . . . 43 ARG CG . 52376 1 259 . 1 . 1 43 43 ARG CD C 13 43.664 0.000 . 1 . . . . . 43 ARG CD . 52376 1 260 . 1 . 1 43 43 ARG N N 15 123.458 0.016 . 1 . . . . . 43 ARG N . 52376 1 261 . 1 . 1 44 44 LEU H H 1 8.814 0.009 . 1 . . . . . 44 LEU HN . 52376 1 262 . 1 . 1 44 44 LEU C C 13 175.118 0.004 . 1 . . . . . 44 LEU C . 52376 1 263 . 1 . 1 44 44 LEU CA C 13 52.966 0.034 . 1 . . . . . 44 LEU CA . 52376 1 264 . 1 . 1 44 44 LEU CB C 13 45.652 0.038 . 1 . . . . . 44 LEU CB . 52376 1 265 . 1 . 1 44 44 LEU CG C 13 27.163 0.000 . 1 . . . . . 44 LEU CG . 52376 1 266 . 1 . 1 44 44 LEU CD1 C 13 26.371 0.000 . 2 . . . . . 44 LEU CD1 . 52376 1 267 . 1 . 1 44 44 LEU CD2 C 13 24.285 0.000 . 2 . . . . . 44 LEU CD2 . 52376 1 268 . 1 . 1 44 44 LEU N N 15 124.350 0.014 . 1 . . . . . 44 LEU N . 52376 1 269 . 1 . 1 45 45 ILE H H 1 9.018 0.009 . 1 . . . . . 45 ILE HN . 52376 1 270 . 1 . 1 45 45 ILE C C 13 175.930 0.008 . 1 . . . . . 45 ILE C . 52376 1 271 . 1 . 1 45 45 ILE CA C 13 58.971 0.033 . 1 . . . . . 45 ILE CA . 52376 1 272 . 1 . 1 45 45 ILE CB C 13 41.340 0.038 . 1 . . . . . 45 ILE CB . 52376 1 273 . 1 . 1 45 45 ILE CG1 C 13 27.899 0.000 . 1 . . . . . 45 ILE CG1 . 52376 1 274 . 1 . 1 45 45 ILE CG2 C 13 17.491 0.000 . 1 . . . . . 45 ILE CG2 . 52376 1 275 . 1 . 1 45 45 ILE CD1 C 13 12.817 0.000 . 1 . . . . . 45 ILE CD1 . 52376 1 276 . 1 . 1 45 45 ILE N N 15 122.366 0.014 . 1 . . . . . 45 ILE N . 52376 1 277 . 1 . 1 46 46 PHE H H 1 8.779 0.009 . 1 . . . . . 46 PHE HN . 52376 1 278 . 1 . 1 46 46 PHE C C 13 174.247 0.004 . 1 . . . . . 46 PHE C . 52376 1 279 . 1 . 1 46 46 PHE CA C 13 57.141 0.036 . 1 . . . . . 46 PHE CA . 52376 1 280 . 1 . 1 46 46 PHE CB C 13 43.848 0.056 . 1 . . . . . 46 PHE CB . 52376 1 281 . 1 . 1 46 46 PHE N N 15 125.732 0.015 . 1 . . . . . 46 PHE N . 52376 1 282 . 1 . 1 47 47 ALA H H 1 8.718 0.009 . 1 . . . . . 47 ALA HN . 52376 1 283 . 1 . 1 47 47 ALA C C 13 177.182 0.007 . 1 . . . . . 47 ALA C . 52376 1 284 . 1 . 1 47 47 ALA CA C 13 52.566 0.049 . 1 . . . . . 47 ALA CA . 52376 1 285 . 1 . 1 47 47 ALA CB C 13 16.554 0.063 . 1 . . . . . 47 ALA CB . 52376 1 286 . 1 . 1 47 47 ALA N N 15 132.393 0.025 . 1 . . . . . 47 ALA N . 52376 1 287 . 1 . 1 48 48 GLY H H 1 8.160 0.009 . 1 . . . . . 48 GLY HN . 52376 1 288 . 1 . 1 48 48 GLY C C 13 173.770 0.004 . 1 . . . . . 48 GLY C . 52376 1 289 . 1 . 1 48 48 GLY CA C 13 45.348 0.036 . 1 . . . . . 48 GLY CA . 52376 1 290 . 1 . 1 48 48 GLY N N 15 102.603 0.008 . 1 . . . . . 48 GLY N . 52376 1 291 . 1 . 1 49 49 LYS H H 1 7.961 0.010 . 1 . . . . . 49 LYS HN . 52376 1 292 . 1 . 1 49 49 LYS C C 13 174.645 0.005 . 1 . . . . . 49 LYS C . 52376 1 293 . 1 . 1 49 49 LYS CA C 13 54.528 0.028 . 1 . . . . . 49 LYS CA . 52376 1 294 . 1 . 1 49 49 LYS CB C 13 34.468 0.052 . 1 . . . . . 49 LYS CB . 52376 1 295 . 1 . 1 49 49 LYS CG C 13 24.558 0.000 . 1 . . . . . 49 LYS CG . 52376 1 296 . 1 . 1 49 49 LYS CD C 13 29.226 0.000 . 1 . . . . . 49 LYS CD . 52376 1 297 . 1 . 1 49 49 LYS CE C 13 42.303 0.000 . 1 . . . . . 49 LYS CE . 52376 1 298 . 1 . 1 49 49 LYS N N 15 121.604 0.016 . 1 . . . . . 49 LYS N . 52376 1 299 . 1 . 1 50 50 GLN H H 1 8.571 0.008 . 1 . . . . . 50 GLN HN . 52376 1 300 . 1 . 1 50 50 GLN C C 13 175.631 0.003 . 1 . . . . . 50 GLN C . 52376 1 301 . 1 . 1 50 50 GLN CA C 13 55.720 0.043 . 1 . . . . . 50 GLN CA . 52376 1 302 . 1 . 1 50 50 GLN CB C 13 28.856 0.061 . 1 . . . . . 50 GLN CB . 52376 1 303 . 1 . 1 50 50 GLN CG C 13 34.570 0.000 . 1 . . . . . 50 GLN CG . 52376 1 304 . 1 . 1 50 50 GLN N N 15 122.110 0.013 . 1 . . . . . 50 GLN N . 52376 1 305 . 1 . 1 51 51 LEU H H 1 8.549 0.000 . 1 . . . . . 51 LEU HN . 52376 1 306 . 1 . 1 51 51 LEU C C 13 176.456 0.003 . 1 . . . . . 51 LEU C . 52376 1 307 . 1 . 1 51 51 LEU CA C 13 54.206 0.033 . 1 . . . . . 51 LEU CA . 52376 1 308 . 1 . 1 51 51 LEU CB C 13 41.385 0.049 . 1 . . . . . 51 LEU CB . 52376 1 309 . 1 . 1 51 51 LEU CG C 13 25.960 0.000 . 1 . . . . . 51 LEU CG . 52376 1 310 . 1 . 1 51 51 LEU CD1 C 13 19.788 0.000 . 2 . . . . . 51 LEU CD1 . 52376 1 311 . 1 . 1 51 51 LEU CD2 C 13 19.788 0.000 . 2 . . . . . 51 LEU CD2 . 52376 1 312 . 1 . 1 51 51 LEU N N 15 125.681 0.008 . 1 . . . . . 51 LEU N . 52376 1 313 . 1 . 1 52 52 GLU H H 1 8.326 0.009 . 1 . . . . . 52 GLU HN . 52376 1 314 . 1 . 1 52 52 GLU C C 13 175.748 0.004 . 1 . . . . . 52 GLU C . 52376 1 315 . 1 . 1 52 52 GLU CA C 13 55.567 0.033 . 1 . . . . . 52 GLU CA . 52376 1 316 . 1 . 1 52 52 GLU CB C 13 30.221 0.059 . 1 . . . . . 52 GLU CB . 52376 1 317 . 1 . 1 52 52 GLU CG C 13 33.567 0.000 . 1 . . . . . 52 GLU CG . 52376 1 318 . 1 . 1 52 52 GLU N N 15 122.564 0.028 . 1 . . . . . 52 GLU N . 52376 1 319 . 1 . 1 53 53 ASP H H 1 8.278 0.009 . 1 . . . . . 53 ASP HN . 52376 1 320 . 1 . 1 53 53 ASP C C 13 176.342 0.004 . 1 . . . . . 53 ASP C . 52376 1 321 . 1 . 1 53 53 ASP CA C 13 56.114 0.045 . 1 . . . . . 53 ASP CA . 52376 1 322 . 1 . 1 53 53 ASP CB C 13 39.326 0.046 . 1 . . . . . 53 ASP CB . 52376 1 323 . 1 . 1 53 53 ASP N N 15 119.696 0.027 . 1 . . . . . 53 ASP N . 52376 1 324 . 1 . 1 54 54 GLY H H 1 9.166 0.010 . 1 . . . . . 54 GLY HN . 52376 1 325 . 1 . 1 54 54 GLY C C 13 174.762 0.007 . 1 . . . . . 54 GLY C . 52376 1 326 . 1 . 1 54 54 GLY CA C 13 45.239 0.042 . 1 . . . . . 54 GLY CA . 52376 1 327 . 1 . 1 54 54 GLY N N 15 106.157 0.009 . 1 . . . . . 54 GLY N . 52376 1 328 . 1 . 1 55 55 ARG H H 1 7.407 0.010 . 1 . . . . . 55 ARG HN . 52376 1 329 . 1 . 1 55 55 ARG C C 13 175.072 0.005 . 1 . . . . . 55 ARG C . 52376 1 330 . 1 . 1 55 55 ARG CA C 13 54.387 0.045 . 1 . . . . . 55 ARG CA . 52376 1 331 . 1 . 1 55 55 ARG CB C 13 32.493 0.055 . 1 . . . . . 55 ARG CB . 52376 1 332 . 1 . 1 55 55 ARG CG C 13 27.595 0.000 . 1 . . . . . 55 ARG CG . 52376 1 333 . 1 . 1 55 55 ARG CD C 13 42.703 0.000 . 1 . . . . . 55 ARG CD . 52376 1 334 . 1 . 1 55 55 ARG N N 15 118.751 0.008 . 1 . . . . . 55 ARG N . 52376 1 335 . 1 . 1 56 56 THR H H 1 7.877 0.010 . 1 . . . . . 56 THR HN . 52376 1 336 . 1 . 1 56 56 THR C C 13 176.048 0.004 . 1 . . . . . 56 THR C . 52376 1 337 . 1 . 1 56 56 THR CA C 13 59.607 0.067 . 1 . . . . . 56 THR CA . 52376 1 338 . 1 . 1 56 56 THR CB C 13 72.027 0.081 . 1 . . . . . 56 THR CB . 52376 1 339 . 1 . 1 56 56 THR CG2 C 13 22.134 0.000 . 1 . . . . . 56 THR CG2 . 52376 1 340 . 1 . 1 56 56 THR N N 15 107.722 0.009 . 1 . . . . . 56 THR N . 52376 1 341 . 1 . 1 57 57 LEU H H 1 8.089 0.010 . 1 . . . . . 57 LEU HN . 52376 1 342 . 1 . 1 57 57 LEU C C 13 180.357 0.008 . 1 . . . . . 57 LEU C . 52376 1 343 . 1 . 1 57 57 LEU CA C 13 58.583 0.025 . 1 . . . . . 57 LEU CA . 52376 1 344 . 1 . 1 57 57 LEU CB C 13 40.259 0.055 . 1 . . . . . 57 LEU CB . 52376 1 345 . 1 . 1 57 57 LEU CG C 13 26.789 0.000 . 1 . . . . . 57 LEU CG . 52376 1 346 . 1 . 1 57 57 LEU CD1 C 13 23.139 0.000 . 2 . . . . . 57 LEU CD1 . 52376 1 347 . 1 . 1 57 57 LEU CD2 C 13 23.139 0.000 . 2 . . . . . 57 LEU CD2 . 52376 1 348 . 1 . 1 57 57 LEU N N 15 118.085 0.015 . 1 . . . . . 57 LEU N . 52376 1 349 . 1 . 1 58 58 ALA H H 1 8.242 0.009 . 1 . . . . . 58 ALA HN . 52376 1 350 . 1 . 1 58 58 ALA C C 13 181.345 0.005 . 1 . . . . . 58 ALA C . 52376 1 351 . 1 . 1 58 58 ALA CA C 13 54.716 0.033 . 1 . . . . . 58 ALA CA . 52376 1 352 . 1 . 1 58 58 ALA CB C 13 18.041 0.067 . 1 . . . . . 58 ALA CB . 52376 1 353 . 1 . 1 58 58 ALA N N 15 121.148 0.010 . 1 . . . . . 58 ALA N . 52376 1 354 . 1 . 1 59 59 ASP H H 1 7.915 0.009 . 1 . . . . . 59 ASP HN . 52376 1 355 . 1 . 1 59 59 ASP C C 13 176.414 0.007 . 1 . . . . . 59 ASP C . 52376 1 356 . 1 . 1 59 59 ASP CA C 13 55.748 0.041 . 1 . . . . . 59 ASP CA . 52376 1 357 . 1 . 1 59 59 ASP CB C 13 37.769 0.061 . 1 . . . . . 59 ASP CB . 52376 1 358 . 1 . 1 59 59 ASP N N 15 119.085 0.023 . 1 . . . . . 59 ASP N . 52376 1 359 . 1 . 1 60 60 TYR H H 1 7.277 0.010 . 1 . . . . . 60 TYR HN . 52376 1 360 . 1 . 1 60 60 TYR C C 13 174.340 0.009 . 1 . . . . . 60 TYR C . 52376 1 361 . 1 . 1 60 60 TYR CA C 13 58.316 0.049 . 1 . . . . . 60 TYR CA . 52376 1 362 . 1 . 1 60 60 TYR CB C 13 39.955 0.051 . 1 . . . . . 60 TYR CB . 52376 1 363 . 1 . 1 60 60 TYR N N 15 116.135 0.013 . 1 . . . . . 60 TYR N . 52376 1 364 . 1 . 1 61 61 ASN H H 1 8.132 0.009 . 1 . . . . . 61 ASN HN . 52376 1 365 . 1 . 1 61 61 ASN C C 13 174.212 0.007 . 1 . . . . . 61 ASN C . 52376 1 366 . 1 . 1 61 61 ASN CA C 13 54.087 0.062 . 1 . . . . . 61 ASN CA . 52376 1 367 . 1 . 1 61 61 ASN CB C 13 37.332 0.060 . 1 . . . . . 61 ASN CB . 52376 1 368 . 1 . 1 61 61 ASN N N 15 116.286 0.005 . 1 . . . . . 61 ASN N . 52376 1 369 . 1 . 1 62 62 ILE H H 1 7.135 0.010 . 1 . . . . . 62 ILE HN . 52376 1 370 . 1 . 1 62 62 ILE C C 13 174.587 0.004 . 1 . . . . . 62 ILE C . 52376 1 371 . 1 . 1 62 62 ILE CA C 13 62.286 0.033 . 1 . . . . . 62 ILE CA . 52376 1 372 . 1 . 1 62 62 ILE CB C 13 36.712 0.066 . 1 . . . . . 62 ILE CB . 52376 1 373 . 1 . 1 62 62 ILE CG1 C 13 28.247 0.000 . 1 . . . . . 62 ILE CG1 . 52376 1 374 . 1 . 1 62 62 ILE CG2 C 13 17.224 0.000 . 1 . . . . . 62 ILE CG2 . 52376 1 375 . 1 . 1 62 62 ILE CD1 C 13 13.969 0.000 . 1 . . . . . 62 ILE CD1 . 52376 1 376 . 1 . 1 62 62 ILE N N 15 118.642 0.009 . 1 . . . . . 62 ILE N . 52376 1 377 . 1 . 1 63 63 GLN H H 1 7.648 0.009 . 1 . . . . . 63 GLN HN . 52376 1 378 . 1 . 1 63 63 GLN C C 13 175.983 0.004 . 1 . . . . . 63 GLN C . 52376 1 379 . 1 . 1 63 63 GLN CA C 13 53.638 0.033 . 1 . . . . . 63 GLN CA . 52376 1 380 . 1 . 1 63 63 GLN CB C 13 31.694 0.027 . 1 . . . . . 63 GLN CB . 52376 1 381 . 1 . 1 63 63 GLN CG C 13 33.368 0.000 . 1 . . . . . 63 GLN CG . 52376 1 382 . 1 . 1 63 63 GLN N N 15 125.045 0.009 . 1 . . . . . 63 GLN N . 52376 1 383 . 1 . 1 64 64 LYS H H 1 8.455 0.008 . 1 . . . . . 64 LYS HN . 52376 1 384 . 1 . 1 64 64 LYS C C 13 175.966 0.012 . 1 . . . . . 64 LYS C . 52376 1 385 . 1 . 1 64 64 LYS CA C 13 57.815 0.035 . 1 . . . . . 64 LYS CA . 52376 1 386 . 1 . 1 64 64 LYS CB C 13 32.707 0.055 . 1 . . . . . 64 LYS CB . 52376 1 387 . 1 . 1 64 64 LYS CG C 13 24.157 0.000 . 1 . . . . . 64 LYS CG . 52376 1 388 . 1 . 1 64 64 LYS CD C 13 29.906 0.000 . 1 . . . . . 64 LYS CD . 52376 1 389 . 1 . 1 64 64 LYS CE C 13 42.179 0.000 . 1 . . . . . 64 LYS CE . 52376 1 390 . 1 . 1 64 64 LYS N N 15 120.114 0.016 . 1 . . . . . 64 LYS N . 52376 1 391 . 1 . 1 65 65 GLU H H 1 9.262 0.009 . 1 . . . . . 65 GLU HN . 52376 1 392 . 1 . 1 65 65 GLU C C 13 175.033 0.005 . 1 . . . . . 65 GLU C . 52376 1 393 . 1 . 1 65 65 GLU CA C 13 57.121 0.049 . 1 . . . . . 65 GLU CA . 52376 1 394 . 1 . 1 65 65 GLU CB C 13 25.443 0.052 . 1 . . . . . 65 GLU CB . 52376 1 395 . 1 . 1 65 65 GLU CG C 13 33.872 0.000 . 1 . . . . . 65 GLU CG . 52376 1 396 . 1 . 1 65 65 GLU N N 15 113.406 0.014 . 1 . . . . . 65 GLU N . 52376 1 397 . 1 . 1 66 66 SER H H 1 7.697 0.009 . 1 . . . . . 66 SER HN . 52376 1 398 . 1 . 1 66 66 SER C C 13 172.081 0.008 . 1 . . . . . 66 SER C . 52376 1 399 . 1 . 1 66 66 SER CA C 13 60.980 0.063 . 1 . . . . . 66 SER CA . 52376 1 400 . 1 . 1 66 66 SER CB C 13 64.827 0.037 . 1 . . . . . 66 SER CB . 52376 1 401 . 1 . 1 66 66 SER N N 15 115.222 0.013 . 1 . . . . . 66 SER N . 52376 1 402 . 1 . 1 67 67 THR H H 1 8.750 0.010 . 1 . . . . . 67 THR HN . 52376 1 403 . 1 . 1 67 67 THR C C 13 173.814 0.004 . 1 . . . . . 67 THR C . 52376 1 404 . 1 . 1 67 67 THR CA C 13 62.379 0.084 . 1 . . . . . 67 THR CA . 52376 1 405 . 1 . 1 67 67 THR CB C 13 69.961 0.025 . 1 . . . . . 67 THR CB . 52376 1 406 . 1 . 1 67 67 THR CG2 C 13 21.562 0.000 . 1 . . . . . 67 THR CG2 . 52376 1 407 . 1 . 1 67 67 THR N N 15 117.454 0.012 . 1 . . . . . 67 THR N . 52376 1 408 . 1 . 1 68 68 LEU H H 1 9.375 0.010 . 1 . . . . . 68 LEU HN . 52376 1 409 . 1 . 1 68 68 LEU C C 13 175.769 0.006 . 1 . . . . . 68 LEU C . 52376 1 410 . 1 . 1 68 68 LEU CA C 13 53.806 0.036 . 1 . . . . . 68 LEU CA . 52376 1 411 . 1 . 1 68 68 LEU CB C 13 43.846 0.053 . 1 . . . . . 68 LEU CB . 52376 1 412 . 1 . 1 68 68 LEU CG C 13 29.372 0.000 . 1 . . . . . 68 LEU CG . 52376 1 413 . 1 . 1 68 68 LEU CD1 C 13 24.937 0.000 . 2 . . . . . 68 LEU CD1 . 52376 1 414 . 1 . 1 68 68 LEU CD2 C 13 24.937 0.000 . 2 . . . . . 68 LEU CD2 . 52376 1 415 . 1 . 1 68 68 LEU N N 15 127.079 0.015 . 1 . . . . . 68 LEU N . 52376 1 416 . 1 . 1 69 69 HIS H H 1 9.232 0.010 . 1 . . . . . 69 HIS HN . 52376 1 417 . 1 . 1 69 69 HIS CA C 13 54.796 0.041 . 1 . . . . . 69 HIS CA . 52376 1 418 . 1 . 1 69 69 HIS CB C 13 30.031 0.058 . 1 . . . . . 69 HIS CB . 52376 1 419 . 1 . 1 69 69 HIS N N 15 118.801 0.011 . 1 . . . . . 69 HIS N . 52376 1 420 . 1 . 1 70 70 LEU H H 1 8.367 0.010 . 1 . . . . . 70 LEU HN . 52376 1 421 . 1 . 1 70 70 LEU C C 13 174.982 0.040 . 1 . . . . . 70 LEU C . 52376 1 422 . 1 . 1 70 70 LEU CA C 13 53.888 0.056 . 1 . . . . . 70 LEU CA . 52376 1 423 . 1 . 1 70 70 LEU CB C 13 44.162 0.050 . 1 . . . . . 70 LEU CB . 52376 1 424 . 1 . 1 70 70 LEU CG C 13 27.546 0.000 . 1 . . . . . 70 LEU CG . 52376 1 425 . 1 . 1 70 70 LEU CD1 C 13 26.082 0.000 . 2 . . . . . 70 LEU CD1 . 52376 1 426 . 1 . 1 70 70 LEU CD2 C 13 23.829 0.000 . 2 . . . . . 70 LEU CD2 . 52376 1 427 . 1 . 1 70 70 LEU N N 15 125.138 0.016 . 1 . . . . . 70 LEU N . 52376 1 428 . 1 . 1 71 71 VAL H H 1 9.201 0.009 . 1 . . . . . 71 VAL HN . 52376 1 429 . 1 . 1 71 71 VAL C C 13 173.905 0.004 . 1 . . . . . 71 VAL C . 52376 1 430 . 1 . 1 71 71 VAL CA C 13 60.967 0.047 . 1 . . . . . 71 VAL CA . 52376 1 431 . 1 . 1 71 71 VAL CB C 13 34.751 0.059 . 1 . . . . . 71 VAL CB . 52376 1 432 . 1 . 1 71 71 VAL CG1 C 13 21.253 0.000 . 2 . . . . . 71 VAL CG1 . 52376 1 433 . 1 . 1 71 71 VAL CG2 C 13 21.253 0.000 . 2 . . . . . 71 VAL CG2 . 52376 1 434 . 1 . 1 71 71 VAL N N 15 127.994 0.010 . 1 . . . . . 71 VAL N . 52376 1 435 . 1 . 1 72 72 LEU H H 1 8.187 0.009 . 1 . . . . . 72 LEU HN . 52376 1 436 . 1 . 1 72 72 LEU C C 13 177.594 0.002 . 1 . . . . . 72 LEU C . 52376 1 437 . 1 . 1 72 72 LEU CA C 13 53.883 0.036 . 1 . . . . . 72 LEU CA . 52376 1 438 . 1 . 1 72 72 LEU CB C 13 42.870 0.050 . 1 . . . . . 72 LEU CB . 52376 1 439 . 1 . 1 72 72 LEU CG C 13 27.653 0.000 . 1 . . . . . 72 LEU CG . 52376 1 440 . 1 . 1 72 72 LEU CD1 C 13 25.025 0.000 . 2 . . . . . 72 LEU CD1 . 52376 1 441 . 1 . 1 72 72 LEU CD2 C 13 24.134 0.000 . 2 . . . . . 72 LEU CD2 . 52376 1 442 . 1 . 1 72 72 LEU N N 15 124.080 0.011 . 1 . . . . . 72 LEU N . 52376 1 443 . 1 . 1 73 73 ARG H H 1 8.581 0.009 . 1 . . . . . 73 ARG HN . 52376 1 444 . 1 . 1 73 73 ARG C C 13 175.252 0.008 . 1 . . . . . 73 ARG C . 52376 1 445 . 1 . 1 73 73 ARG CA C 13 55.459 0.037 . 1 . . . . . 73 ARG CA . 52376 1 446 . 1 . 1 73 73 ARG CB C 13 31.248 0.080 . 1 . . . . . 73 ARG CB . 52376 1 447 . 1 . 1 73 73 ARG CG C 13 27.159 0.000 . 1 . . . . . 73 ARG CG . 52376 1 448 . 1 . 1 73 73 ARG CD C 13 43.451 0.000 . 1 . . . . . 73 ARG CD . 52376 1 449 . 1 . 1 73 73 ARG N N 15 123.648 0.024 . 1 . . . . . 73 ARG N . 52376 1 450 . 1 . 1 74 74 LEU H H 1 8.310 0.009 . 1 . . . . . 74 LEU HN . 52376 1 451 . 1 . 1 74 74 LEU C C 13 177.302 0.004 . 1 . . . . . 74 LEU C . 52376 1 452 . 1 . 1 74 74 LEU CA C 13 55.103 0.078 . 1 . . . . . 74 LEU CA . 52376 1 453 . 1 . 1 74 74 LEU CB C 13 42.510 0.052 . 1 . . . . . 74 LEU CB . 52376 1 454 . 1 . 1 74 74 LEU CG C 13 27.174 0.000 . 1 . . . . . 74 LEU CG . 52376 1 455 . 1 . 1 74 74 LEU CD1 C 13 24.977 0.000 . 2 . . . . . 74 LEU CD1 . 52376 1 456 . 1 . 1 74 74 LEU CD2 C 13 23.348 0.000 . 2 . . . . . 74 LEU CD2 . 52376 1 457 . 1 . 1 74 74 LEU N N 15 124.320 0.010 . 1 . . . . . 74 LEU N . 52376 1 458 . 1 . 1 75 75 ARG H H 1 8.294 0.008 . 1 . . . . . 75 ARG HN . 52376 1 459 . 1 . 1 75 75 ARG C C 13 176.565 0.005 . 1 . . . . . 75 ARG C . 52376 1 460 . 1 . 1 75 75 ARG CA C 13 56.330 0.037 . 1 . . . . . 75 ARG CA . 52376 1 461 . 1 . 1 75 75 ARG CB C 13 30.765 0.062 . 1 . . . . . 75 ARG CB . 52376 1 462 . 1 . 1 75 75 ARG CG C 13 27.031 0.000 . 1 . . . . . 75 ARG CG . 52376 1 463 . 1 . 1 75 75 ARG CD C 13 43.365 0.000 . 1 . . . . . 75 ARG CD . 52376 1 464 . 1 . 1 75 75 ARG N N 15 121.032 0.026 . 1 . . . . . 75 ARG N . 52376 1 465 . 1 . 1 76 76 GLY H H 1 8.393 0.008 . 1 . . . . . 76 GLY HN . 52376 1 466 . 1 . 1 76 76 GLY C C 13 173.944 0.003 . 1 . . . . . 76 GLY C . 52376 1 467 . 1 . 1 76 76 GLY CA C 13 45.099 0.044 . 1 . . . . . 76 GLY CA . 52376 1 468 . 1 . 1 76 76 GLY N N 15 110.466 0.008 . 1 . . . . . 76 GLY N . 52376 1 469 . 1 . 1 77 77 GLY H H 1 8.086 0.000 . 1 . . . . . 77 GLY HN . 52376 1 470 . 1 . 1 77 77 GLY C C 13 177.323 0.000 . 1 . . . . . 77 GLY C . 52376 1 471 . 1 . 1 77 77 GLY CA C 13 44.945 0.000 . 1 . . . . . 77 GLY CA . 52376 1 472 . 1 . 1 77 77 GLY N N 15 111.745 0.011 . 1 . . . . . 77 GLY N . 52376 1 stop_ save_