data_51390 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51390 _Entry.Title ; HN-S CTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-06 _Entry.Accession_date 2022-04-06 _Entry.Last_release_date 2022-04-06 _Entry.Original_release_date 2022-04-06 _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 Caitlin Price . . . . 51390 2 Alya Hussain . . . . 51390 3 Morkos Henen . . . . 51390 4 Beat Vogeli . . . . 51390 5 Marco Sette . . . . 51390 6 Gaetano Barbato . . . . 51390 7 Rolf Boelens . . . . 51390 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51390 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 51390 '15N chemical shifts' 41 51390 '1H chemical shifts' 216 51390 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 . . 2022-05-04 . original BMRB . 51390 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51390 _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 ; Histone-like nucleoid structuring protein interaction with DNA in Shigella flexneri ; _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 Caitlin Price . . . . 51390 1 2 Alya Hussain . . . . 51390 1 3 Morkos Henen . . . . 51390 1 4 Beat Vogeli . . . . 51390 1 5 Marco Sette . . . . 51390 1 6 Gaetano Barbato . . . . 51390 1 7 Rolf Boelens . . . . 51390 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51390 _Assembly.ID 1 _Assembly.Name 'HN-S CTD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HN-S CTD' 1 $entity_1 . . yes native no no . . . 51390 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51390 _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 ; RAQRPAKYSYVDENGETKTW TGQGRTPAVIKKAMDEQGKS LDDFLIKQ ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 16 ARG . 51390 1 2 17 ALA . 51390 1 3 18 GLN . 51390 1 4 19 ARG . 51390 1 5 20 PRO . 51390 1 6 21 ALA . 51390 1 7 22 LYS . 51390 1 8 23 TYR . 51390 1 9 24 SER . 51390 1 10 25 TYR . 51390 1 11 26 VAL . 51390 1 12 27 ASP . 51390 1 13 28 GLU . 51390 1 14 29 ASN . 51390 1 15 30 GLY . 51390 1 16 31 GLU . 51390 1 17 32 THR . 51390 1 18 33 LYS . 51390 1 19 34 THR . 51390 1 20 35 TRP . 51390 1 21 36 THR . 51390 1 22 37 GLY . 51390 1 23 38 GLN . 51390 1 24 39 GLY . 51390 1 25 40 ARG . 51390 1 26 41 THR . 51390 1 27 42 PRO . 51390 1 28 43 ALA . 51390 1 29 44 VAL . 51390 1 30 45 ILE . 51390 1 31 46 LYS . 51390 1 32 47 LYS . 51390 1 33 48 ALA . 51390 1 34 49 MET . 51390 1 35 50 ASP . 51390 1 36 51 GLU . 51390 1 37 52 GLN . 51390 1 38 53 GLY . 51390 1 39 54 LYS . 51390 1 40 55 SER . 51390 1 41 56 LEU . 51390 1 42 57 ASP . 51390 1 43 58 ASP . 51390 1 44 59 PHE . 51390 1 45 60 LEU . 51390 1 46 61 ILE . 51390 1 47 62 LYS . 51390 1 48 63 GLN . 51390 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 . ARG 1 1 51390 1 . ALA 2 2 51390 1 . GLN 3 3 51390 1 . ARG 4 4 51390 1 . PRO 5 5 51390 1 . ALA 6 6 51390 1 . LYS 7 7 51390 1 . TYR 8 8 51390 1 . SER 9 9 51390 1 . TYR 10 10 51390 1 . VAL 11 11 51390 1 . ASP 12 12 51390 1 . GLU 13 13 51390 1 . ASN 14 14 51390 1 . GLY 15 15 51390 1 . GLU 16 16 51390 1 . THR 17 17 51390 1 . LYS 18 18 51390 1 . THR 19 19 51390 1 . TRP 20 20 51390 1 . THR 21 21 51390 1 . GLY 22 22 51390 1 . GLN 23 23 51390 1 . GLY 24 24 51390 1 . ARG 25 25 51390 1 . THR 26 26 51390 1 . PRO 27 27 51390 1 . ALA 28 28 51390 1 . VAL 29 29 51390 1 . ILE 30 30 51390 1 . LYS 31 31 51390 1 . LYS 32 32 51390 1 . ALA 33 33 51390 1 . MET 34 34 51390 1 . ASP 35 35 51390 1 . GLU 36 36 51390 1 . GLN 37 37 51390 1 . GLY 38 38 51390 1 . LYS 39 39 51390 1 . SER 40 40 51390 1 . LEU 41 41 51390 1 . ASP 42 42 51390 1 . ASP 43 43 51390 1 . PHE 44 44 51390 1 . LEU 45 45 51390 1 . ILE 46 46 51390 1 . LYS 47 47 51390 1 . GLN 48 48 51390 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 51390 _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 . 623 organism . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri . . . . . . . . . . . . . 51390 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 51390 _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 . . Pet28(a)+ . . . 51390 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51390 _Sample.ID 1 _Sample.Name 'HN-S CTD' _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 'HN-S CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 51390 1 2 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51390 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51390 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'HN-S CTD buffer' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 51390 1 pH 6.4 . pH 51390 1 pressure 1 . atm 51390 1 temperature 298 . K 51390 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51390 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51390 1 'peak picking' . 51390 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51390 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51390 2 'data analysis' . 51390 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51390 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51390 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51390 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51390 4 'peak picking' . 51390 4 processing . 51390 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 51390 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51390 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Varian900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51390 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51390 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51390 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51390 1 4 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51390 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51390 1 6 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51390 1 7 '3D HBHANH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51390 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 51390 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'HN-S CTD ref' _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 na 'methyl carbon' . . . . ppm 0 na direct 1 . . . . . 51390 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51390 1 N 15 na nitrogen . . . . ppm 0 na direct 1 . . . . . 51390 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 51390 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HN-S CTD' _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 2 '3D HNCACB' . . . 51390 1 4 '3D HNCACO' . . . 51390 1 5 '3D HNCO' . . . 51390 1 6 '3D HCCH-TOCSY' . . . 51390 1 7 '3D HBHANH' . . . 51390 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 . . 51390 1 2 $software_2 . . 51390 1 3 $software_3 . . 51390 1 4 $software_4 . . 51390 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 ARG H H 1 8.418 0.010 . 1 . . . . . 16 R HN . 51390 1 2 . 1 . 1 1 1 ARG HA H 1 4.323 0.012 . 1 . . . . . 16 R HA . 51390 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.844 0.001 . 1 . . . . . 16 R HB2 . 51390 1 4 . 1 . 1 1 1 ARG HB3 H 1 1.742 0.000 . 1 . . . . . 16 R HB3 . 51390 1 5 . 1 . 1 1 1 ARG HG2 H 1 1.383 0.000 . 1 . . . . . 16 R HG2 . 51390 1 6 . 1 . 1 1 1 ARG HG3 H 1 1.538 0.000 . 1 . . . . . 16 R HG3 . 51390 1 7 . 1 . 1 1 1 ARG HD2 H 1 2.988 0.000 . 1 . . . . . 16 R HD2 . 51390 1 8 . 1 . 1 1 1 ARG HD3 H 1 3.092 0.000 . 1 . . . . . 16 R HD3 . 51390 1 9 . 1 . 1 1 1 ARG C C 13 176.886 0.000 . 1 . . . . . 16 R C . 51390 1 10 . 1 . 1 1 1 ARG CA C 13 56.159 0.125 . 1 . . . . . 16 R CA . 51390 1 11 . 1 . 1 1 1 ARG CB C 13 30.730 0.013 . 1 . . . . . 16 R CB . 51390 1 12 . 1 . 1 1 1 ARG N N 15 122.979 0.056 . 1 . . . . . 16 R N . 51390 1 13 . 1 . 1 2 2 ALA H H 1 8.255 0.035 . 1 . . . . . 17 A HN . 51390 1 14 . 1 . 1 2 2 ALA HA H 1 4.259 0.006 . 1 . . . . . 17 A HA . 51390 1 15 . 1 . 1 2 2 ALA HB1 H 1 1.344 0.002 . 1 . . . . . 17 A HB# . 51390 1 16 . 1 . 1 2 2 ALA HB2 H 1 1.344 0.002 . 1 . . . . . 17 A HB# . 51390 1 17 . 1 . 1 2 2 ALA HB3 H 1 1.344 0.002 . 1 . . . . . 17 A HB# . 51390 1 18 . 1 . 1 2 2 ALA C C 13 178.401 0.001 . 1 . . . . . 17 A C . 51390 1 19 . 1 . 1 2 2 ALA CA C 13 52.501 0.020 . 1 . . . . . 17 A CA . 51390 1 20 . 1 . 1 2 2 ALA CB C 13 19.232 0.005 . 1 . . . . . 17 A CB . 51390 1 21 . 1 . 1 2 2 ALA N N 15 124.967 0.107 . 1 . . . . . 17 A N . 51390 1 22 . 1 . 1 3 3 GLN H H 1 8.322 0.024 . 1 . . . . . 18 Q HN . 51390 1 23 . 1 . 1 3 3 GLN HA H 1 4.347 0.001 . 1 . . . . . 18 Q HA . 51390 1 24 . 1 . 1 3 3 GLN HB2 H 1 2.000 0.002 . 1 . . . . . 18 Q HB2 . 51390 1 25 . 1 . 1 3 3 GLN HB3 H 1 1.942 0.000 . 1 . . . . . 18 Q HB3 . 51390 1 26 . 1 . 1 3 3 GLN HG2 H 1 2.349 0.000 . 1 . . . . . 18 Q HG2 . 51390 1 27 . 1 . 1 3 3 GLN HG3 H 1 2.297 0.000 . 1 . . . . . 18 Q HG3 . 51390 1 28 . 1 . 1 3 3 GLN C C 13 176.625 0.001 . 1 . . . . . 18 Q C . 51390 1 29 . 1 . 1 3 3 GLN CA C 13 55.827 0.280 . 1 . . . . . 18 Q CA . 51390 1 30 . 1 . 1 3 3 GLN CB C 13 29.719 0.036 . 1 . . . . . 18 Q CB . 51390 1 31 . 1 . 1 3 3 GLN N N 15 120.086 0.117 . 1 . . . . . 18 Q N . 51390 1 32 . 1 . 1 4 4 ARG H H 1 8.384 0.031 . 1 . . . . . 19 R HN . 51390 1 33 . 1 . 1 4 4 ARG HA H 1 4.601 0.000 . 1 . . . . . 19 R HA . 51390 1 34 . 1 . 1 4 4 ARG HB2 H 1 1.841 0.000 . 1 . . . . . 19 R HB2 . 51390 1 35 . 1 . 1 4 4 ARG HB3 H 1 1.675 0.000 . 1 . . . . . 19 R HB3 . 51390 1 36 . 1 . 1 4 4 ARG HG2 H 1 1.552 0.000 . 1 . . . . . 19 R HG2 . 51390 1 37 . 1 . 1 4 4 ARG HG3 H 1 1.285 0.000 . 1 . . . . . 19 R HG3 . 51390 1 38 . 1 . 1 4 4 ARG HD2 H 1 3.163 0.000 . 1 . . . . . 19 R HD2 . 51390 1 39 . 1 . 1 4 4 ARG HD3 H 1 3.116 0.000 . 1 . . . . . 19 R HD3 . 51390 1 40 . 1 . 1 4 4 ARG CA C 13 53.830 0.000 . 1 . . . . . 19 R CA . 51390 1 41 . 1 . 1 4 4 ARG CB C 13 30.988 0.000 . 1 . . . . . 19 R CB . 51390 1 42 . 1 . 1 4 4 ARG N N 15 123.643 0.158 . 1 . . . . . 19 R N . 51390 1 43 . 1 . 1 5 5 PRO C C 13 177.278 0.000 . 1 . . . . . 20 P C . 51390 1 44 . 1 . 1 5 5 PRO CA C 13 62.868 0.000 . 1 . . . . . 20 P CA . 51390 1 45 . 1 . 1 5 5 PRO CB C 13 32.140 0.000 . 1 . . . . . 20 P CB . 51390 1 46 . 1 . 1 6 6 ALA H H 1 8.305 0.032 . 1 . . . . . 21 A HN . 51390 1 47 . 1 . 1 6 6 ALA HA H 1 3.976 0.002 . 1 . . . . . 21 A HA . 51390 1 48 . 1 . 1 6 6 ALA HB1 H 1 1.288 0.000 . 1 . . . . . 21 A HB# . 51390 1 49 . 1 . 1 6 6 ALA HB2 H 1 1.288 0.000 . 1 . . . . . 21 A HB# . 51390 1 50 . 1 . 1 6 6 ALA HB3 H 1 1.288 0.000 . 1 . . . . . 21 A HB# . 51390 1 51 . 1 . 1 6 6 ALA C C 13 176.943 0.000 . 1 . . . . . 21 A C . 51390 1 52 . 1 . 1 6 6 ALA CA C 13 52.673 0.009 . 1 . . . . . 21 A CA . 51390 1 53 . 1 . 1 6 6 ALA CB C 13 19.446 0.006 . 1 . . . . . 21 A CB . 51390 1 54 . 1 . 1 6 6 ALA N N 15 123.953 0.074 . 1 . . . . . 21 A N . 51390 1 55 . 1 . 1 7 7 LYS H H 1 7.647 0.030 . 1 . . . . . 22 K HN . 51390 1 56 . 1 . 1 7 7 LYS HA H 1 4.352 0.002 . 1 . . . . . 22 K HA . 51390 1 57 . 1 . 1 7 7 LYS HB2 H 1 1.521 0.232 . 1 . . . . . 22 K HB2 . 51390 1 58 . 1 . 1 7 7 LYS HB3 H 1 1.736 0.000 . 1 . . . . . 22 K HB3 . 51390 1 59 . 1 . 1 7 7 LYS HG2 H 1 1.403 0.000 . 1 . . . . . 22 K HG2 . 51390 1 60 . 1 . 1 7 7 LYS HG3 H 1 1.341 0.000 . 1 . . . . . 22 K HG3 . 51390 1 61 . 1 . 1 7 7 LYS HD2 H 1 1.589 0.000 . 1 . . . . . 22 K HD2 . 51390 1 62 . 1 . 1 7 7 LYS HD3 H 1 1.554 0.000 . 1 . . . . . 22 K HD3 . 51390 1 63 . 1 . 1 7 7 LYS C C 13 175.144 0.001 . 1 . . . . . 22 K C . 51390 1 64 . 1 . 1 7 7 LYS CA C 13 56.510 0.001 . 1 . . . . . 22 K CA . 51390 1 65 . 1 . 1 7 7 LYS CB C 13 36.056 0.012 . 1 . . . . . 22 K CB . 51390 1 66 . 1 . 1 7 7 LYS N N 15 120.403 0.171 . 1 . . . . . 22 K N . 51390 1 67 . 1 . 1 8 8 TYR H H 1 8.381 0.012 . 1 . . . . . 23 Y HN . 51390 1 68 . 1 . 1 8 8 TYR HA H 1 5.598 0.001 . 1 . . . . . 23 Y HA . 51390 1 69 . 1 . 1 8 8 TYR HB2 H 1 3.182 0.044 . 1 . . . . . 23 Y HB2 . 51390 1 70 . 1 . 1 8 8 TYR HB3 H 1 3.038 0.000 . 1 . . . . . 23 Y HB3 . 51390 1 71 . 1 . 1 8 8 TYR C C 13 176.263 0.004 . 1 . . . . . 23 Y C . 51390 1 72 . 1 . 1 8 8 TYR CA C 13 56.921 0.162 . 1 . . . . . 23 Y CA . 51390 1 73 . 1 . 1 8 8 TYR CB C 13 42.135 0.022 . 1 . . . . . 23 Y CB . 51390 1 74 . 1 . 1 8 8 TYR N N 15 117.977 0.146 . 1 . . . . . 23 Y N . 51390 1 75 . 1 . 1 9 9 SER H H 1 9.386 0.029 . 1 . . . . . 24 S HN . 51390 1 76 . 1 . 1 9 9 SER HA H 1 5.714 0.002 . 1 . . . . . 24 S HA . 51390 1 77 . 1 . 1 9 9 SER HB2 H 1 3.811 0.006 . 1 . . . . . 24 S HB2 . 51390 1 78 . 1 . 1 9 9 SER HB3 H 1 3.723 0.000 . 1 . . . . . 24 S HB3 . 51390 1 79 . 1 . 1 9 9 SER HG H 1 4.790 0.000 . 1 . . . . . 24 S HG . 51390 1 80 . 1 . 1 9 9 SER C C 13 173.481 0.004 . 1 . . . . . 24 S C . 51390 1 81 . 1 . 1 9 9 SER CA C 13 56.720 0.001 . 1 . . . . . 24 S CA . 51390 1 82 . 1 . 1 9 9 SER CB C 13 65.879 0.002 . 1 . . . . . 24 S CB . 51390 1 83 . 1 . 1 9 9 SER N N 15 115.765 0.075 . 1 . . . . . 24 S N . 51390 1 84 . 1 . 1 10 10 TYR H H 1 8.841 0.015 . 1 . . . . . 25 Y HN . 51390 1 85 . 1 . 1 10 10 TYR HA H 1 5.174 0.001 . 1 . . . . . 25 Y HA . 51390 1 86 . 1 . 1 10 10 TYR HB2 H 1 2.982 0.004 . 1 . . . . . 25 Y HB2 . 51390 1 87 . 1 . 1 10 10 TYR HB3 H 1 2.889 0.000 . 1 . . . . . 25 Y HB3 . 51390 1 88 . 1 . 1 10 10 TYR C C 13 172.404 0.001 . 1 . . . . . 25 Y C . 51390 1 89 . 1 . 1 10 10 TYR CA C 13 56.014 0.004 . 1 . . . . . 25 Y CA . 51390 1 90 . 1 . 1 10 10 TYR CB C 13 39.668 0.008 . 1 . . . . . 25 Y CB . 51390 1 91 . 1 . 1 10 10 TYR N N 15 120.342 0.094 . 1 . . . . . 25 Y N . 51390 1 92 . 1 . 1 11 11 VAL H H 1 8.562 0.015 . 1 . . . . . 26 V HN . 51390 1 93 . 1 . 1 11 11 VAL HA H 1 4.475 0.001 . 1 . . . . . 26 V HA . 51390 1 94 . 1 . 1 11 11 VAL HB H 1 1.970 0.000 . 1 . . . . . 26 V HB . 51390 1 95 . 1 . 1 11 11 VAL HG11 H 1 0.911 0.000 . 1 . . . . . 26 V QG1 . 51390 1 96 . 1 . 1 11 11 VAL HG12 H 1 0.911 0.000 . 1 . . . . . 26 V QG1 . 51390 1 97 . 1 . 1 11 11 VAL HG13 H 1 0.911 0.000 . 1 . . . . . 26 V QG1 . 51390 1 98 . 1 . 1 11 11 VAL HG21 H 1 0.977 0.000 . 1 . . . . . 26 V QG2 . 51390 1 99 . 1 . 1 11 11 VAL HG22 H 1 0.977 0.000 . 1 . . . . . 26 V QG2 . 51390 1 100 . 1 . 1 11 11 VAL HG23 H 1 0.977 0.000 . 1 . . . . . 26 V QG2 . 51390 1 101 . 1 . 1 11 11 VAL C C 13 177.403 0.001 . 1 . . . . . 26 V C . 51390 1 102 . 1 . 1 11 11 VAL CA C 13 61.480 0.000 . 1 . . . . . 26 V CA . 51390 1 103 . 1 . 1 11 11 VAL CB C 13 32.413 0.003 . 1 . . . . . 26 V CB . 51390 1 104 . 1 . 1 11 11 VAL N N 15 121.114 0.083 . 1 . . . . . 26 V N . 51390 1 105 . 1 . 1 12 12 ASP H H 1 8.959 0.010 . 1 . . . . . 27 D HN . 51390 1 106 . 1 . 1 12 12 ASP HA H 1 4.724 0.002 . 1 . . . . . 27 D HA . 51390 1 107 . 1 . 1 12 12 ASP HB2 H 1 2.725 0.000 . 1 . . . . . 27 D HB2 . 51390 1 108 . 1 . 1 12 12 ASP HB3 H 1 2.651 0.000 . 1 . . . . . 27 D HB3 . 51390 1 109 . 1 . 1 12 12 ASP C C 13 178.589 0.001 . 1 . . . . . 27 D C . 51390 1 110 . 1 . 1 12 12 ASP CA C 13 52.878 0.003 . 1 . . . . . 27 D CA . 51390 1 111 . 1 . 1 12 12 ASP CB C 13 41.790 0.000 . 1 . . . . . 27 D CB . 51390 1 112 . 1 . 1 12 12 ASP N N 15 127.747 0.057 . 1 . . . . . 27 D N . 51390 1 113 . 1 . 1 13 13 GLU H H 1 9.831 0.069 . 1 . . . . . 28 E HN . 51390 1 114 . 1 . 1 13 13 GLU HA H 1 4.095 0.000 . 1 . . . . . 28 E HA . 51390 1 115 . 1 . 1 13 13 GLU HB2 H 1 2.094 0.008 . 1 . . . . . 28 E HB2 . 51390 1 116 . 1 . 1 13 13 GLU HB3 H 1 1.971 0.000 . 1 . . . . . 28 E HB3 . 51390 1 117 . 1 . 1 13 13 GLU HG2 H 1 2.310 0.000 . 1 . . . . . 28 E HG2 . 51390 1 118 . 1 . 1 13 13 GLU HG3 H 1 2.412 0.000 . 1 . . . . . 28 E HG3 . 51390 1 119 . 1 . 1 13 13 GLU C C 13 177.821 0.000 . 1 . . . . . 28 E C . 51390 1 120 . 1 . 1 13 13 GLU CA C 13 59.061 0.042 . 1 . . . . . 28 E CA . 51390 1 121 . 1 . 1 13 13 GLU CB C 13 28.862 0.002 . 1 . . . . . 28 E CB . 51390 1 122 . 1 . 1 13 13 GLU N N 15 118.478 0.115 . 1 . . . . . 28 E N . 51390 1 123 . 1 . 1 14 14 ASN H H 1 8.305 0.011 . 1 . . . . . 29 N HN . 51390 1 124 . 1 . 1 14 14 ASN HA H 1 4.871 0.001 . 1 . . . . . 29 N HA . 51390 1 125 . 1 . 1 14 14 ASN HB2 H 1 2.981 0.002 . 1 . . . . . 29 N HB2 . 51390 1 126 . 1 . 1 14 14 ASN HB3 H 1 2.749 0.000 . 1 . . . . . 29 N HB3 . 51390 1 127 . 1 . 1 14 14 ASN C C 13 176.681 0.002 . 1 . . . . . 29 N C . 51390 1 128 . 1 . 1 14 14 ASN CA C 13 52.671 0.001 . 1 . . . . . 29 N CA . 51390 1 129 . 1 . 1 14 14 ASN CB C 13 39.135 0.005 . 1 . . . . . 29 N CB . 51390 1 130 . 1 . 1 14 14 ASN N N 15 116.626 0.052 . 1 . . . . . 29 N N . 51390 1 131 . 1 . 1 15 15 GLY H H 1 8.262 0.014 . 1 . . . . . 30 G HN . 51390 1 132 . 1 . 1 15 15 GLY HA2 H 1 4.218 0.000 . 1 . . . . . 30 G HA1 . 51390 1 133 . 1 . 1 15 15 GLY C C 13 175.125 0.002 . 1 . . . . . 30 G C . 51390 1 134 . 1 . 1 15 15 GLY CA C 13 45.496 0.006 . 1 . . . . . 30 G CA . 51390 1 135 . 1 . 1 15 15 GLY N N 15 108.763 0.024 . 1 . . . . . 30 G N . 51390 1 136 . 1 . 1 16 16 GLU H H 1 8.263 0.025 . 1 . . . . . 31 E HN . 51390 1 137 . 1 . 1 16 16 GLU HA H 1 4.402 0.000 . 1 . . . . . 31 E HA . 51390 1 138 . 1 . 1 16 16 GLU HB2 H 1 1.970 0.001 . 1 . . . . . 31 E HB2 . 51390 1 139 . 1 . 1 16 16 GLU HB3 H 1 1.858 0.000 . 1 . . . . . 31 E HB3 . 51390 1 140 . 1 . 1 16 16 GLU HG2 H 1 2.219 0.000 . 1 . . . . . 31 E HG2 . 51390 1 141 . 1 . 1 16 16 GLU HG3 H 1 2.136 0.000 . 1 . . . . . 31 E HG3 . 51390 1 142 . 1 . 1 16 16 GLU C C 13 176.702 0.002 . 1 . . . . . 31 E C . 51390 1 143 . 1 . 1 16 16 GLU CA C 13 55.598 0.003 . 1 . . . . . 31 E CA . 51390 1 144 . 1 . 1 16 16 GLU CB C 13 31.083 0.003 . 1 . . . . . 31 E CB . 51390 1 145 . 1 . 1 16 16 GLU N N 15 122.839 0.067 . 1 . . . . . 31 E N . 51390 1 146 . 1 . 1 17 17 THR H H 1 8.760 0.010 . 1 . . . . . 32 T HN . 51390 1 147 . 1 . 1 17 17 THR HA H 1 4.491 0.001 . 1 . . . . . 32 T HA . 51390 1 148 . 1 . 1 17 17 THR HB H 1 3.992 0.002 . 1 . . . . . 32 T HB . 51390 1 149 . 1 . 1 17 17 THR HG21 H 1 1.060 0.005 . 1 . . . . . 32 T QG2 . 51390 1 150 . 1 . 1 17 17 THR HG22 H 1 1.060 0.005 . 1 . . . . . 32 T QG2 . 51390 1 151 . 1 . 1 17 17 THR HG23 H 1 1.060 0.005 . 1 . . . . . 32 T QG2 . 51390 1 152 . 1 . 1 17 17 THR C C 13 175.032 0.002 . 1 . . . . . 32 T C . 51390 1 153 . 1 . 1 17 17 THR CA C 13 63.800 0.002 . 1 . . . . . 32 T CA . 51390 1 154 . 1 . 1 17 17 THR CB C 13 68.765 0.007 . 1 . . . . . 32 T CB . 51390 1 155 . 1 . 1 17 17 THR N N 15 121.066 0.059 . 1 . . . . . 32 T N . 51390 1 156 . 1 . 1 18 18 LYS HA H 1 4.600 0.000 . 1 . . . . . 33 K HA . 51390 1 157 . 1 . 1 18 18 LYS HB2 H 1 1.597 0.000 . 1 . . . . . 33 K HB2 . 51390 1 158 . 1 . 1 18 18 LYS CA C 13 53.330 0.000 . 1 . . . . . 33 K CA . 51390 1 159 . 1 . 1 19 19 THR H H 1 8.128 0.015 . 1 . . . . . 34 T HN . 51390 1 160 . 1 . 1 19 19 THR HA H 1 4.346 0.000 . 1 . . . . . 34 T HA . 51390 1 161 . 1 . 1 19 19 THR HB H 1 4.198 0.000 . 1 . . . . . 34 T HB . 51390 1 162 . 1 . 1 19 19 THR C C 13 175.513 0.002 . 1 . . . . . 34 T C . 51390 1 163 . 1 . 1 19 19 THR CA C 13 59.771 0.001 . 1 . . . . . 34 T CA . 51390 1 164 . 1 . 1 19 19 THR CB C 13 72.191 0.008 . 1 . . . . . 34 T CB . 51390 1 165 . 1 . 1 19 19 THR N N 15 108.035 0.234 . 1 . . . . . 34 T N . 51390 1 166 . 1 . 1 20 20 TRP H H 1 9.235 0.023 . 1 . . . . . 35 W HN . 51390 1 167 . 1 . 1 20 20 TRP HA H 1 3.347 0.000 . 1 . . . . . 35 W HA . 51390 1 168 . 1 . 1 20 20 TRP HB2 H 1 3.201 0.000 . 1 . . . . . 35 W HB2 . 51390 1 169 . 1 . 1 20 20 TRP HB3 H 1 3.116 0.000 . 1 . . . . . 35 W HB3 . 51390 1 170 . 1 . 1 20 20 TRP C C 13 177.212 0.000 . 1 . . . . . 35 W C . 51390 1 171 . 1 . 1 20 20 TRP CA C 13 55.249 0.000 . 1 . . . . . 35 W CA . 51390 1 172 . 1 . 1 20 20 TRP CB C 13 32.783 0.000 . 1 . . . . . 35 W CB . 51390 1 173 . 1 . 1 20 20 TRP N N 15 121.467 0.392 . 1 . . . . . 35 W N . 51390 1 174 . 1 . 1 22 22 GLY C C 13 173.294 0.000 . 1 . . . . . 37 G C . 51390 1 175 . 1 . 1 22 22 GLY CA C 13 44.353 0.000 . 1 . . . . . 37 G CA . 51390 1 176 . 1 . 1 23 23 GLN H H 1 7.116 0.024 . 1 . . . . . 38 Q HN . 51390 1 177 . 1 . 1 23 23 GLN HA H 1 4.487 0.002 . 1 . . . . . 38 Q HA . 51390 1 178 . 1 . 1 23 23 GLN HB2 H 1 2.093 0.000 . 1 . . . . . 38 Q HB2 . 51390 1 179 . 1 . 1 23 23 GLN HB3 H 1 2.050 0.000 . 1 . . . . . 38 Q HB3 . 51390 1 180 . 1 . 1 23 23 GLN HG2 H 1 2.177 0.000 . 1 . . . . . 38 Q HG2 . 51390 1 181 . 1 . 1 23 23 GLN HG3 H 1 2.522 0.000 . 1 . . . . . 38 Q HG3 . 51390 1 182 . 1 . 1 23 23 GLN C C 13 177.329 0.001 . 1 . . . . . 38 Q C . 51390 1 183 . 1 . 1 23 23 GLN CA C 13 54.541 0.002 . 1 . . . . . 38 Q CA . 51390 1 184 . 1 . 1 23 23 GLN CB C 13 30.513 0.002 . 1 . . . . . 38 Q CB . 51390 1 185 . 1 . 1 23 23 GLN N N 15 118.004 0.018 . 1 . . . . . 38 Q N . 51390 1 186 . 1 . 1 24 24 GLY H H 1 8.834 0.015 . 1 . . . . . 39 G HN . 51390 1 187 . 1 . 1 24 24 GLY HA2 H 1 3.844 0.001 . 1 . . . . . 39 G HA1 . 51390 1 188 . 1 . 1 24 24 GLY HA3 H 1 3.810 0.000 . 1 . . . . . 39 G HA2 . 51390 1 189 . 1 . 1 24 24 GLY C C 13 174.719 0.001 . 1 . . . . . 39 G C . 51390 1 190 . 1 . 1 24 24 GLY CA C 13 44.948 0.007 . 1 . . . . . 39 G CA . 51390 1 191 . 1 . 1 24 24 GLY N N 15 112.023 0.178 . 1 . . . . . 39 G N . 51390 1 192 . 1 . 1 25 25 ARG H H 1 8.417 0.003 . 1 . . . . . 40 R HN . 51390 1 193 . 1 . 1 25 25 ARG HA H 1 4.350 0.001 . 1 . . . . . 40 R HA . 51390 1 194 . 1 . 1 25 25 ARG HB2 H 1 1.716 0.000 . 1 . . . . . 40 R HB2 . 51390 1 195 . 1 . 1 25 25 ARG HB3 H 1 1.849 0.000 . 1 . . . . . 40 R HB3 . 51390 1 196 . 1 . 1 25 25 ARG HG2 H 1 1.554 0.000 . 1 . . . . . 40 R HG2 . 51390 1 197 . 1 . 1 25 25 ARG HG3 H 1 1.403 0.000 . 1 . . . . . 40 R HG3 . 51390 1 198 . 1 . 1 25 25 ARG HD2 H 1 3.057 0.000 . 1 . . . . . 40 R HD2 . 51390 1 199 . 1 . 1 25 25 ARG HD3 H 1 3.186 0.000 . 1 . . . . . 40 R HD3 . 51390 1 200 . 1 . 1 25 25 ARG C C 13 177.198 0.001 . 1 . . . . . 40 R C . 51390 1 201 . 1 . 1 25 25 ARG CA C 13 56.322 0.006 . 1 . . . . . 40 R CA . 51390 1 202 . 1 . 1 25 25 ARG CB C 13 30.623 0.004 . 1 . . . . . 40 R CB . 51390 1 203 . 1 . 1 25 25 ARG N N 15 121.901 0.036 . 1 . . . . . 40 R N . 51390 1 204 . 1 . 1 26 26 THR H H 1 8.294 0.018 . 1 . . . . . 41 T HN . 51390 1 205 . 1 . 1 26 26 THR HA H 1 4.440 0.000 . 1 . . . . . 41 T HA . 51390 1 206 . 1 . 1 26 26 THR HB H 1 3.849 0.000 . 1 . . . . . 41 T HB . 51390 1 207 . 1 . 1 26 26 THR HG21 H 1 1.139 0.000 . 1 . . . . . 41 T QG2 . 51390 1 208 . 1 . 1 26 26 THR HG22 H 1 1.139 0.000 . 1 . . . . . 41 T QG2 . 51390 1 209 . 1 . 1 26 26 THR HG23 H 1 1.139 0.000 . 1 . . . . . 41 T QG2 . 51390 1 210 . 1 . 1 26 26 THR C C 13 173.047 0.000 . 1 . . . . . 41 T C . 51390 1 211 . 1 . 1 26 26 THR CA C 13 60.696 0.007 . 1 . . . . . 41 T CA . 51390 1 212 . 1 . 1 26 26 THR CB C 13 69.311 0.000 . 1 . . . . . 41 T CB . 51390 1 213 . 1 . 1 26 26 THR N N 15 122.424 0.147 . 1 . . . . . 41 T N . 51390 1 214 . 1 . 1 27 27 PRO CA C 13 62.535 0.000 . 1 . . . . . 42 P CA . 51390 1 215 . 1 . 1 27 27 PRO CB C 13 31.762 0.000 . 1 . . . . . 42 P CB . 51390 1 216 . 1 . 1 28 28 ALA H H 1 8.601 0.065 . 1 . . . . . 43 A HN . 51390 1 217 . 1 . 1 28 28 ALA HA H 1 3.783 0.002 . 1 . . . . . 43 A HA . 51390 1 218 . 1 . 1 28 28 ALA HB1 H 1 1.365 0.001 . 1 . . . . . 43 A HB# . 51390 1 219 . 1 . 1 28 28 ALA HB2 H 1 1.365 0.001 . 1 . . . . . 43 A HB# . 51390 1 220 . 1 . 1 28 28 ALA HB3 H 1 1.365 0.001 . 1 . . . . . 43 A HB# . 51390 1 221 . 1 . 1 28 28 ALA C C 13 180.806 0.000 . 1 . . . . . 43 A C . 51390 1 222 . 1 . 1 28 28 ALA CA C 13 55.800 0.015 . 1 . . . . . 43 A CA . 51390 1 223 . 1 . 1 28 28 ALA CB C 13 18.208 0.024 . 1 . . . . . 43 A CB . 51390 1 224 . 1 . 1 28 28 ALA N N 15 129.120 0.118 . 1 . . . . . 43 A N . 51390 1 225 . 1 . 1 29 29 VAL H H 1 8.375 0.013 . 1 . . . . . 44 V HN . 51390 1 226 . 1 . 1 29 29 VAL HA H 1 3.604 0.001 . 1 . . . . . 44 V HA . 51390 1 227 . 1 . 1 29 29 VAL HB H 1 1.589 0.003 . 1 . . . . . 44 V HB . 51390 1 228 . 1 . 1 29 29 VAL HG11 H 1 1.130 0.000 . 1 . . . . . 44 V QG1 . 51390 1 229 . 1 . 1 29 29 VAL HG12 H 1 1.130 0.000 . 1 . . . . . 44 V QG1 . 51390 1 230 . 1 . 1 29 29 VAL HG13 H 1 1.130 0.000 . 1 . . . . . 44 V QG1 . 51390 1 231 . 1 . 1 29 29 VAL HG21 H 1 0.985 0.000 . 1 . . . . . 44 V QG2 . 51390 1 232 . 1 . 1 29 29 VAL HG22 H 1 0.985 0.000 . 1 . . . . . 44 V QG2 . 51390 1 233 . 1 . 1 29 29 VAL HG23 H 1 0.985 0.000 . 1 . . . . . 44 V QG2 . 51390 1 234 . 1 . 1 29 29 VAL C C 13 179.256 0.000 . 1 . . . . . 44 V C . 51390 1 235 . 1 . 1 29 29 VAL CA C 13 66.041 0.002 . 1 . . . . . 44 V CA . 51390 1 236 . 1 . 1 29 29 VAL CB C 13 32.460 0.000 . 1 . . . . . 44 V CB . 51390 1 237 . 1 . 1 29 29 VAL N N 15 115.422 0.053 . 1 . . . . . 44 V N . 51390 1 238 . 1 . 1 31 31 LYS C C 13 178.531 0.000 . 1 . . . . . 46 K C . 51390 1 239 . 1 . 1 31 31 LYS CA C 13 59.034 0.000 . 1 . . . . . 46 K CA . 51390 1 240 . 1 . 1 31 31 LYS CB C 13 32.364 0.000 . 1 . . . . . 46 K CB . 51390 1 241 . 1 . 1 32 32 LYS H H 1 8.139 0.016 . 1 . . . . . 47 K HN . 51390 1 242 . 1 . 1 32 32 LYS HA H 1 4.093 0.000 . 1 . . . . . 47 K HA . 51390 1 243 . 1 . 1 32 32 LYS HB2 H 1 1.787 0.001 . 1 . . . . . 47 K HB2 . 51390 1 244 . 1 . 1 32 32 LYS HB3 H 1 1.737 0.000 . 1 . . . . . 47 K HB3 . 51390 1 245 . 1 . 1 32 32 LYS HG2 H 1 1.266 0.000 . 1 . . . . . 47 K HG2 . 51390 1 246 . 1 . 1 32 32 LYS HG3 H 1 0.926 0.000 . 1 . . . . . 47 K HG3 . 51390 1 247 . 1 . 1 32 32 LYS HD2 H 1 1.614 0.000 . 1 . . . . . 47 K HD2 . 51390 1 248 . 1 . 1 32 32 LYS HD3 H 1 1.412 0.000 . 1 . . . . . 47 K HD3 . 51390 1 249 . 1 . 1 32 32 LYS C C 13 178.920 0.002 . 1 . . . . . 47 K C . 51390 1 250 . 1 . 1 32 32 LYS CA C 13 59.473 0.003 . 1 . . . . . 47 K CA . 51390 1 251 . 1 . 1 32 32 LYS CB C 13 32.669 0.030 . 1 . . . . . 47 K CB . 51390 1 252 . 1 . 1 32 32 LYS N N 15 117.743 0.031 . 1 . . . . . 47 K N . 51390 1 253 . 1 . 1 33 33 ALA H H 1 7.350 0.013 . 1 . . . . . 48 A HN . 51390 1 254 . 1 . 1 33 33 ALA HA H 1 4.248 0.002 . 1 . . . . . 48 A HA . 51390 1 255 . 1 . 1 33 33 ALA HB1 H 1 1.699 0.000 . 1 . . . . . 48 A HB# . 51390 1 256 . 1 . 1 33 33 ALA HB2 H 1 1.699 0.000 . 1 . . . . . 48 A HB# . 51390 1 257 . 1 . 1 33 33 ALA HB3 H 1 1.699 0.000 . 1 . . . . . 48 A HB# . 51390 1 258 . 1 . 1 33 33 ALA C C 13 182.142 0.001 . 1 . . . . . 48 A C . 51390 1 259 . 1 . 1 33 33 ALA CA C 13 54.939 0.001 . 1 . . . . . 48 A CA . 51390 1 260 . 1 . 1 33 33 ALA CB C 13 18.802 0.022 . 1 . . . . . 48 A CB . 51390 1 261 . 1 . 1 33 33 ALA N N 15 121.172 0.024 . 1 . . . . . 48 A N . 51390 1 262 . 1 . 1 34 34 MET H H 1 8.330 0.012 . 1 . . . . . 49 M HN . 51390 1 263 . 1 . 1 34 34 MET HA H 1 4.452 0.010 . 1 . . . . . 49 M HA . 51390 1 264 . 1 . 1 34 34 MET HB2 H 1 2.189 0.001 . 1 . . . . . 49 M HB2 . 51390 1 265 . 1 . 1 34 34 MET HB3 H 1 2.043 0.000 . 1 . . . . . 49 M HB3 . 51390 1 266 . 1 . 1 34 34 MET HG2 H 1 2.289 0.000 . 1 . . . . . 49 M HG2 . 51390 1 267 . 1 . 1 34 34 MET HG3 H 1 2.655 0.000 . 1 . . . . . 49 M HG3 . 51390 1 268 . 1 . 1 34 34 MET C C 13 179.306 0.003 . 1 . . . . . 49 M C . 51390 1 269 . 1 . 1 34 34 MET CA C 13 59.030 0.003 . 1 . . . . . 49 M CA . 51390 1 270 . 1 . 1 34 34 MET CB C 13 33.475 0.000 . 1 . . . . . 49 M CB . 51390 1 271 . 1 . 1 34 34 MET N N 15 118.751 0.020 . 1 . . . . . 49 M N . 51390 1 272 . 1 . 1 35 35 ASP H H 1 8.584 0.026 . 1 . . . . . 50 D HN . 51390 1 273 . 1 . 1 35 35 ASP HA H 1 4.622 0.001 . 1 . . . . . 50 D HA . 51390 1 274 . 1 . 1 35 35 ASP HB2 H 1 2.726 0.008 . 1 . . . . . 50 D HB2 . 51390 1 275 . 1 . 1 35 35 ASP HB3 H 1 2.597 0.000 . 1 . . . . . 50 D HB3 . 51390 1 276 . 1 . 1 35 35 ASP C C 13 179.573 0.003 . 1 . . . . . 50 D C . 51390 1 277 . 1 . 1 35 35 ASP CA C 13 57.064 0.004 . 1 . . . . . 50 D CA . 51390 1 278 . 1 . 1 35 35 ASP CB C 13 40.978 0.005 . 1 . . . . . 50 D CB . 51390 1 279 . 1 . 1 35 35 ASP N N 15 119.191 0.039 . 1 . . . . . 50 D N . 51390 1 280 . 1 . 1 36 36 GLU H H 1 8.808 0.012 . 1 . . . . . 51 E HN . 51390 1 281 . 1 . 1 36 36 GLU HA H 1 4.469 0.000 . 1 . . . . . 51 E HA . 51390 1 282 . 1 . 1 36 36 GLU HB2 H 1 2.139 0.025 . 1 . . . . . 51 E HB2 . 51390 1 283 . 1 . 1 36 36 GLU HB3 H 1 2.103 0.000 . 1 . . . . . 51 E HB3 . 51390 1 284 . 1 . 1 36 36 GLU HG2 H 1 2.267 0.000 . 1 . . . . . 51 E HG2 . 51390 1 285 . 1 . 1 36 36 GLU HG3 H 1 2.370 0.000 . 1 . . . . . 51 E HG3 . 51390 1 286 . 1 . 1 36 36 GLU C C 13 179.048 0.003 . 1 . . . . . 51 E C . 51390 1 287 . 1 . 1 36 36 GLU CA C 13 57.564 0.033 . 1 . . . . . 51 E CA . 51390 1 288 . 1 . 1 36 36 GLU CB C 13 31.274 0.031 . 1 . . . . . 51 E CB . 51390 1 289 . 1 . 1 36 36 GLU N N 15 115.264 0.047 . 1 . . . . . 51 E N . 51390 1 290 . 1 . 1 37 37 GLN H H 1 7.525 0.013 . 1 . . . . . 52 Q HN . 51390 1 291 . 1 . 1 37 37 GLN HA H 1 4.722 0.001 . 1 . . . . . 52 Q HA . 51390 1 292 . 1 . 1 37 37 GLN HB2 H 1 2.423 0.005 . 1 . . . . . 52 Q HB2 . 51390 1 293 . 1 . 1 37 37 GLN HB3 H 1 2.335 0.000 . 1 . . . . . 52 Q HB3 . 51390 1 294 . 1 . 1 37 37 GLN HG2 H 1 2.599 0.000 . 1 . . . . . 52 Q HG2 . 51390 1 295 . 1 . 1 37 37 GLN HG3 H 1 2.736 0.000 . 1 . . . . . 52 Q HG3 . 51390 1 296 . 1 . 1 37 37 GLN C C 13 177.671 0.003 . 1 . . . . . 52 Q C . 51390 1 297 . 1 . 1 37 37 GLN CA C 13 55.032 0.005 . 1 . . . . . 52 Q CA . 51390 1 298 . 1 . 1 37 37 GLN CB C 13 30.274 0.004 . 1 . . . . . 52 Q CB . 51390 1 299 . 1 . 1 37 37 GLN N N 15 114.293 0.051 . 1 . . . . . 52 Q N . 51390 1 300 . 1 . 1 38 38 GLY H H 1 7.761 0.015 . 1 . . . . . 53 G HN . 51390 1 301 . 1 . 1 38 38 GLY HA2 H 1 4.098 0.001 . 1 . . . . . 53 G HA1 . 51390 1 302 . 1 . 1 38 38 GLY HA3 H 1 3.997 0.002 . 1 . . . . . 53 G HA2 . 51390 1 303 . 1 . 1 38 38 GLY C C 13 175.985 0.016 . 1 . . . . . 53 G C . 51390 1 304 . 1 . 1 38 38 GLY CA C 13 46.751 0.002 . 1 . . . . . 53 G CA . 51390 1 305 . 1 . 1 38 38 GLY N N 15 108.695 0.037 . 1 . . . . . 53 G N . 51390 1 306 . 1 . 1 39 39 LYS H H 1 7.332 0.015 . 1 . . . . . 54 K HN . 51390 1 307 . 1 . 1 39 39 LYS HA H 1 4.467 0.003 . 1 . . . . . 54 K HA . 51390 1 308 . 1 . 1 39 39 LYS HB2 H 1 1.453 0.000 . 1 . . . . . 54 K HB2 . 51390 1 309 . 1 . 1 39 39 LYS HB3 H 1 1.387 0.000 . 1 . . . . . 54 K HB3 . 51390 1 310 . 1 . 1 39 39 LYS C C 13 175.951 0.015 . 1 . . . . . 54 K C . 51390 1 311 . 1 . 1 39 39 LYS CA C 13 55.450 0.008 . 1 . . . . . 54 K CA . 51390 1 312 . 1 . 1 39 39 LYS CB C 13 33.218 0.000 . 1 . . . . . 54 K CB . 51390 1 313 . 1 . 1 39 39 LYS N N 15 117.722 0.033 . 1 . . . . . 54 K N . 51390 1 314 . 1 . 1 40 40 SER H H 1 9.121 0.011 . 1 . . . . . 55 S HN . 51390 1 315 . 1 . 1 40 40 SER HA H 1 4.857 0.002 . 1 . . . . . 55 S HA . 51390 1 316 . 1 . 1 40 40 SER HB2 H 1 3.950 0.000 . 1 . . . . . 55 S HB2 . 51390 1 317 . 1 . 1 40 40 SER C C 13 176.540 0.008 . 1 . . . . . 55 S C . 51390 1 318 . 1 . 1 40 40 SER CA C 13 56.466 0.044 . 1 . . . . . 55 S CA . 51390 1 319 . 1 . 1 40 40 SER CB C 13 65.960 0.012 . 1 . . . . . 55 S CB . 51390 1 320 . 1 . 1 40 40 SER N N 15 116.373 0.029 . 1 . . . . . 55 S N . 51390 1 321 . 1 . 1 41 41 LEU H H 1 8.945 0.010 . 1 . . . . . 56 L HN . 51390 1 322 . 1 . 1 41 41 LEU HA H 1 4.235 0.001 . 1 . . . . . 56 L HA . 51390 1 323 . 1 . 1 41 41 LEU HB2 H 1 1.729 0.001 . 1 . . . . . 56 L HB2 . 51390 1 324 . 1 . 1 41 41 LEU HG H 1 1.348 0.000 . 1 . . . . . 56 L HG . 51390 1 325 . 1 . 1 41 41 LEU C C 13 180.124 0.015 . 1 . . . . . 56 L C . 51390 1 326 . 1 . 1 41 41 LEU CA C 13 58.659 0.004 . 1 . . . . . 56 L CA . 51390 1 327 . 1 . 1 41 41 LEU CB C 13 41.194 0.000 . 1 . . . . . 56 L CB . 51390 1 328 . 1 . 1 41 41 LEU N N 15 124.317 0.044 . 1 . . . . . 56 L N . 51390 1 329 . 1 . 1 42 42 ASP H H 1 8.115 0.012 . 1 . . . . . 57 D HN . 51390 1 330 . 1 . 1 42 42 ASP HA H 1 4.595 0.001 . 1 . . . . . 57 D HA . 51390 1 331 . 1 . 1 42 42 ASP HB2 H 1 2.757 0.000 . 1 . . . . . 57 D HB2 . 51390 1 332 . 1 . 1 42 42 ASP C C 13 179.463 0.000 . 1 . . . . . 57 D C . 51390 1 333 . 1 . 1 42 42 ASP CA C 13 56.642 0.004 . 1 . . . . . 57 D CA . 51390 1 334 . 1 . 1 42 42 ASP CB C 13 40.255 0.031 . 1 . . . . . 57 D CB . 51390 1 335 . 1 . 1 42 42 ASP N N 15 115.184 0.060 . 1 . . . . . 57 D N . 51390 1 336 . 1 . 1 43 43 ASP H H 1 7.919 0.013 . 1 . . . . . 58 D HN . 51390 1 337 . 1 . 1 43 43 ASP HA H 1 4.474 0.001 . 1 . . . . . 58 D HA . 51390 1 338 . 1 . 1 43 43 ASP HB2 H 1 2.390 0.000 . 1 . . . . . 58 D HB2 . 51390 1 339 . 1 . 1 43 43 ASP C C 13 177.611 0.000 . 1 . . . . . 58 D C . 51390 1 340 . 1 . 1 43 43 ASP CA C 13 57.128 0.003 . 1 . . . . . 58 D CA . 51390 1 341 . 1 . 1 43 43 ASP CB C 13 40.605 0.018 . 1 . . . . . 58 D CB . 51390 1 342 . 1 . 1 43 43 ASP N N 15 119.189 0.031 . 1 . . . . . 58 D N . 51390 1 343 . 1 . 1 44 44 PHE H H 1 8.329 0.012 . 1 . . . . . 59 F HN . 51390 1 344 . 1 . 1 44 44 PHE HA H 1 4.929 0.001 . 1 . . . . . 59 F HA . 51390 1 345 . 1 . 1 44 44 PHE HB2 H 1 3.231 0.001 . 1 . . . . . 59 F HB2 . 51390 1 346 . 1 . 1 44 44 PHE C C 13 176.060 0.005 . 1 . . . . . 59 F C . 51390 1 347 . 1 . 1 44 44 PHE CA C 13 58.230 0.001 . 1 . . . . . 59 F CA . 51390 1 348 . 1 . 1 44 44 PHE CB C 13 39.369 0.004 . 1 . . . . . 59 F CB . 51390 1 349 . 1 . 1 44 44 PHE N N 15 117.248 0.032 . 1 . . . . . 59 F N . 51390 1 350 . 1 . 1 45 45 LEU H H 1 7.453 0.012 . 1 . . . . . 60 L HN . 51390 1 351 . 1 . 1 45 45 LEU HA H 1 4.344 0.000 . 1 . . . . . 60 L HA . 51390 1 352 . 1 . 1 45 45 LEU HB2 H 1 1.785 0.000 . 1 . . . . . 60 L HB2 . 51390 1 353 . 1 . 1 45 45 LEU HG H 1 1.553 0.000 . 1 . . . . . 60 L HG . 51390 1 354 . 1 . 1 45 45 LEU C C 13 178.825 0.000 . 1 . . . . . 60 L C . 51390 1 355 . 1 . 1 45 45 LEU CA C 13 56.213 0.064 . 1 . . . . . 60 L CA . 51390 1 356 . 1 . 1 45 45 LEU CB C 13 43.539 0.006 . 1 . . . . . 60 L CB . 51390 1 357 . 1 . 1 45 45 LEU N N 15 122.927 0.068 . 1 . . . . . 60 L N . 51390 1 358 . 1 . 1 46 46 ILE H H 1 8.174 0.050 . 1 . . . . . 61 I HN . 51390 1 359 . 1 . 1 46 46 ILE HA H 1 3.951 0.001 . 1 . . . . . 61 I HA . 51390 1 360 . 1 . 1 46 46 ILE HB H 1 1.475 0.001 . 1 . . . . . 61 I HB . 51390 1 361 . 1 . 1 46 46 ILE HG21 H 1 0.835 0.000 . 1 . . . . . 61 I QG2 . 51390 1 362 . 1 . 1 46 46 ILE HG22 H 1 0.835 0.000 . 1 . . . . . 61 I QG2 . 51390 1 363 . 1 . 1 46 46 ILE HG23 H 1 0.835 0.000 . 1 . . . . . 61 I QG2 . 51390 1 364 . 1 . 1 46 46 ILE HD11 H 1 0.733 0.000 . 1 . . . . . 61 I QD1 . 51390 1 365 . 1 . 1 46 46 ILE HD12 H 1 0.733 0.000 . 1 . . . . . 61 I QD1 . 51390 1 366 . 1 . 1 46 46 ILE HD13 H 1 0.733 0.000 . 1 . . . . . 61 I QD1 . 51390 1 367 . 1 . 1 46 46 ILE C C 13 177.005 0.001 . 1 . . . . . 61 I C . 51390 1 368 . 1 . 1 46 46 ILE CA C 13 62.293 0.002 . 1 . . . . . 61 I CA . 51390 1 369 . 1 . 1 46 46 ILE CB C 13 38.683 0.014 . 1 . . . . . 61 I CB . 51390 1 370 . 1 . 1 46 46 ILE N N 15 124.484 0.041 . 1 . . . . . 61 I N . 51390 1 371 . 1 . 1 47 47 LYS H H 1 8.564 0.014 . 1 . . . . . 62 K HN . 51390 1 372 . 1 . 1 47 47 LYS HA H 1 4.357 0.000 . 1 . . . . . 62 K HA . 51390 1 373 . 1 . 1 47 47 LYS HB2 H 1 1.776 0.002 . 1 . . . . . 62 K HB2 . 51390 1 374 . 1 . 1 47 47 LYS HG2 H 1 1.403 0.000 . 1 . . . . . 62 K HG2 . 51390 1 375 . 1 . 1 47 47 LYS HD2 H 1 1.654 0.000 . 1 . . . . . 62 K HD2 . 51390 1 376 . 1 . 1 47 47 LYS C C 13 176.230 0.000 . 1 . . . . . 62 K C . 51390 1 377 . 1 . 1 47 47 LYS CA C 13 56.340 0.000 . 1 . . . . . 62 K CA . 51390 1 378 . 1 . 1 47 47 LYS CB C 13 32.973 0.000 . 1 . . . . . 62 K CB . 51390 1 379 . 1 . 1 47 47 LYS N N 15 128.636 0.022 . 1 . . . . . 62 K N . 51390 1 380 . 1 . 1 48 48 GLN H H 1 7.953 0.016 . 1 . . . . . 63 Q HN . 51390 1 381 . 1 . 1 48 48 GLN HA H 1 4.217 0.000 . 1 . . . . . 63 Q HA . 51390 1 382 . 1 . 1 48 48 GLN HB2 H 1 1.947 0.001 . 1 . . . . . 63 Q HB2 . 51390 1 383 . 1 . 1 48 48 GLN HG2 H 1 2.251 0.000 . 1 . . . . . 63 Q HG2 . 51390 1 384 . 1 . 1 48 48 GLN C C 13 181.192 0.000 . 1 . . . . . 63 Q C . 51390 1 385 . 1 . 1 48 48 GLN CA C 13 57.293 0.002 . 1 . . . . . 63 Q CA . 51390 1 386 . 1 . 1 48 48 GLN CB C 13 30.549 0.000 . 1 . . . . . 63 Q CB . 51390 1 387 . 1 . 1 48 48 GLN N N 15 127.169 0.189 . 1 . . . . . 63 Q N . 51390 1 stop_ save_