data_26614 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26614 _Entry.Title ; Solid-state NMR assignment of MxiH (serotype 5a) T3SS needles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-16 _Entry.Accession_date 2015-07-16 _Entry.Last_release_date 2016-07-15 _Entry.Original_release_date 2016-07-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Joeri Verasdonck . . . . 26614 2 Da-Kang Shen . . . . 26614 3 Alexander Treadgold . . . . 26614 4 Christopher Arthur . . . . 26614 5 Anja Boeckmann . . . . 26614 6 Beat Meier . H. . . 26614 7 Ariel Blocker . J. . . 26614 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26614 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 378 26614 '15N chemical shifts' 78 26614 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 . . 2016-07-15 . original BMRB . 26614 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26614 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26439285 _Citation.Full_citation . _Citation.Title ; Reassessment of MxiH subunit orientation and fold within native Shigella T3SS needles using surface labelling and solid-state NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 192 _Citation.Journal_issue 3 _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 441 _Citation.Page_last 448 _Citation.Year 2015 _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 Joeri Verasdonck . . . . 26614 1 2 Da-Kang Shen . . . . 26614 1 3 Alexander Treadgold . . . . 26614 1 4 Christopher Arthur . . . . 26614 1 5 Anja Boeckmann . . . . 26614 1 6 Beat Meier . H. . . 26614 1 7 Ariel Blocker . J. . . 26614 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26614 _Assembly.ID 1 _Assembly.Name MxiH _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MxiH 1 $MxiH A . yes native no no . . . 26614 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MxiH _Entity.Sf_category entity _Entity.Sf_framecode MxiH _Entity.Entry_ID 26614 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MxiH _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 ; MSVTVPNDDWTLSSLSETFD DGTQTLQGELTLALDKLAKN PSNPQLLAEYQSKLSEYTLY RNAQSNTVKVIKDVDAAIIQ NFR ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1 MET . 26614 1 2 2 SER . 26614 1 3 3 VAL . 26614 1 4 4 THR . 26614 1 5 5 VAL . 26614 1 6 6 PRO . 26614 1 7 7 ASN . 26614 1 8 8 ASP . 26614 1 9 9 ASP . 26614 1 10 10 TRP . 26614 1 11 11 THR . 26614 1 12 12 LEU . 26614 1 13 13 SER . 26614 1 14 14 SER . 26614 1 15 15 LEU . 26614 1 16 16 SER . 26614 1 17 17 GLU . 26614 1 18 18 THR . 26614 1 19 19 PHE . 26614 1 20 20 ASP . 26614 1 21 21 ASP . 26614 1 22 22 GLY . 26614 1 23 23 THR . 26614 1 24 24 GLN . 26614 1 25 25 THR . 26614 1 26 26 LEU . 26614 1 27 27 GLN . 26614 1 28 28 GLY . 26614 1 29 29 GLU . 26614 1 30 30 LEU . 26614 1 31 31 THR . 26614 1 32 32 LEU . 26614 1 33 33 ALA . 26614 1 34 34 LEU . 26614 1 35 35 ASP . 26614 1 36 36 LYS . 26614 1 37 37 LEU . 26614 1 38 38 ALA . 26614 1 39 39 LYS . 26614 1 40 40 ASN . 26614 1 41 41 PRO . 26614 1 42 42 SER . 26614 1 43 43 ASN . 26614 1 44 44 PRO . 26614 1 45 45 GLN . 26614 1 46 46 LEU . 26614 1 47 47 LEU . 26614 1 48 48 ALA . 26614 1 49 49 GLU . 26614 1 50 50 TYR . 26614 1 51 51 GLN . 26614 1 52 52 SER . 26614 1 53 53 LYS . 26614 1 54 54 LEU . 26614 1 55 55 SER . 26614 1 56 56 GLU . 26614 1 57 57 TYR . 26614 1 58 58 THR . 26614 1 59 59 LEU . 26614 1 60 60 TYR . 26614 1 61 61 ARG . 26614 1 62 62 ASN . 26614 1 63 63 ALA . 26614 1 64 64 GLN . 26614 1 65 65 SER . 26614 1 66 66 ASN . 26614 1 67 67 THR . 26614 1 68 68 VAL . 26614 1 69 69 LYS . 26614 1 70 70 VAL . 26614 1 71 71 ILE . 26614 1 72 72 LYS . 26614 1 73 73 ASP . 26614 1 74 74 VAL . 26614 1 75 75 ASP . 26614 1 76 76 ALA . 26614 1 77 77 ALA . 26614 1 78 78 ILE . 26614 1 79 79 ILE . 26614 1 80 80 GLN . 26614 1 81 81 ASN . 26614 1 82 82 PHE . 26614 1 83 83 ARG . 26614 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 26614 1 . SER 2 2 26614 1 . VAL 3 3 26614 1 . THR 4 4 26614 1 . VAL 5 5 26614 1 . PRO 6 6 26614 1 . ASN 7 7 26614 1 . ASP 8 8 26614 1 . ASP 9 9 26614 1 . TRP 10 10 26614 1 . THR 11 11 26614 1 . LEU 12 12 26614 1 . SER 13 13 26614 1 . SER 14 14 26614 1 . LEU 15 15 26614 1 . SER 16 16 26614 1 . GLU 17 17 26614 1 . THR 18 18 26614 1 . PHE 19 19 26614 1 . ASP 20 20 26614 1 . ASP 21 21 26614 1 . GLY 22 22 26614 1 . THR 23 23 26614 1 . GLN 24 24 26614 1 . THR 25 25 26614 1 . LEU 26 26 26614 1 . GLN 27 27 26614 1 . GLY 28 28 26614 1 . GLU 29 29 26614 1 . LEU 30 30 26614 1 . THR 31 31 26614 1 . LEU 32 32 26614 1 . ALA 33 33 26614 1 . LEU 34 34 26614 1 . ASP 35 35 26614 1 . LYS 36 36 26614 1 . LEU 37 37 26614 1 . ALA 38 38 26614 1 . LYS 39 39 26614 1 . ASN 40 40 26614 1 . PRO 41 41 26614 1 . SER 42 42 26614 1 . ASN 43 43 26614 1 . PRO 44 44 26614 1 . GLN 45 45 26614 1 . LEU 46 46 26614 1 . LEU 47 47 26614 1 . ALA 48 48 26614 1 . GLU 49 49 26614 1 . TYR 50 50 26614 1 . GLN 51 51 26614 1 . SER 52 52 26614 1 . LYS 53 53 26614 1 . LEU 54 54 26614 1 . SER 55 55 26614 1 . GLU 56 56 26614 1 . TYR 57 57 26614 1 . THR 58 58 26614 1 . LEU 59 59 26614 1 . TYR 60 60 26614 1 . ARG 61 61 26614 1 . ASN 62 62 26614 1 . ALA 63 63 26614 1 . GLN 64 64 26614 1 . SER 65 65 26614 1 . ASN 66 66 26614 1 . THR 67 67 26614 1 . VAL 68 68 26614 1 . LYS 69 69 26614 1 . VAL 70 70 26614 1 . ILE 71 71 26614 1 . LYS 72 72 26614 1 . ASP 73 73 26614 1 . VAL 74 74 26614 1 . ASP 75 75 26614 1 . ALA 76 76 26614 1 . ALA 77 77 26614 1 . ILE 78 78 26614 1 . ILE 79 79 26614 1 . GLN 80 80 26614 1 . ASN 81 81 26614 1 . PHE 82 82 26614 1 . ARG 83 83 26614 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26614 _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 $MxiH . 623 organism . 'Shigella flexneri' enterobacteria . . Bacteria . Shigella flexneri M90T 'serotype 5a' . . . . . . . . . . . 26614 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26614 _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 $MxiH . 'purified from the natural source' 'Shigella flexnier' . . . Shigella flexnier . . . . . . ... . . . 26614 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26614 _Sample.ID 1 _Sample.Type microcrystalline _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H20 _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 MxiH '[U-100% 13C; U-100% 15N]' . . 1 $MxiH . . 10 . . mg . . . . 26614 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 26614 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 26614 1 temperature 273 . K 26614 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpnNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpnNMR_Analysis _Software.Entry_ID 26614 _Software.ID 1 _Software.Name CcpnNMR_Analysis _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26614 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26614 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26614 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26614 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 26614 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26614 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 20ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26614 1 2 '2D NCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26614 1 3 '2D 200ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26614 1 4 '3D CCC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26614 1 5 '3D NCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26614 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26614 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26614 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26614 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26614 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 20ms DARR' . . . 26614 1 2 '2D NCA' . . . 26614 1 3 '2D 200ms DARR' . . . 26614 1 4 '3D CCC' . . . 26614 1 5 '3D NCACB' . . . 26614 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 $CcpnNMR_Analysis . . 26614 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 SER C C 13 170.313 0.070 . 1 . . . . 2 Ser C . 26614 1 2 . 1 1 2 2 SER CA C 13 57.607 0.058 . 1 . . . . 2 Ser CA . 26614 1 3 . 1 1 2 2 SER CB C 13 63.158 0.068 . 1 . . . . 2 Ser CB . 26614 1 4 . 1 1 3 3 VAL C C 13 174.888 0.064 . 1 . . . . 3 Val C . 26614 1 5 . 1 1 3 3 VAL CA C 13 61.452 0.081 . 1 . . . . 3 Val CA . 26614 1 6 . 1 1 3 3 VAL CB C 13 34.273 0.065 . 1 . . . . 3 Val CB . 26614 1 7 . 1 1 3 3 VAL CG1 C 13 18.555 0.058 . 2 . . . . 3 Val CG1 . 26614 1 8 . 1 1 3 3 VAL CG2 C 13 20.833 0.045 . 2 . . . . 3 Val CG2 . 26614 1 9 . 1 1 3 3 VAL N N 15 121.587 0.000 . 1 . . . . 3 Val N . 26614 1 10 . 1 1 4 4 THR C C 13 174.360 0.051 . 1 . . . . 4 Thr C . 26614 1 11 . 1 1 4 4 THR CA C 13 61.965 0.054 . 1 . . . . 4 Thr CA . 26614 1 12 . 1 1 4 4 THR CB C 13 68.277 0.062 . 1 . . . . 4 Thr CB . 26614 1 13 . 1 1 4 4 THR CG2 C 13 22.436 0.089 . 1 . . . . 4 Thr CG2 . 26614 1 14 . 1 1 4 4 THR N N 15 127.288 0.100 . 1 . . . . 4 Thr N . 26614 1 15 . 1 1 5 5 VAL C C 13 175.445 0.081 . 1 . . . . 5 Val C . 26614 1 16 . 1 1 5 5 VAL CA C 13 68.650 0.063 . 1 . . . . 5 Val CA . 26614 1 17 . 1 1 5 5 VAL CB C 13 28.763 0.089 . 1 . . . . 5 Val CB . 26614 1 18 . 1 1 5 5 VAL CG1 C 13 23.326 0.051 . 2 . . . . 5 Val CG1 . 26614 1 19 . 1 1 5 5 VAL CG2 C 13 21.830 0.041 . 2 . . . . 5 Val CG2 . 26614 1 20 . 1 1 5 5 VAL N N 15 125.607 0.023 . 1 . . . . 5 Val N . 26614 1 21 . 1 1 6 6 PRO C C 13 175.975 0.066 . 1 . . . . 6 Pro C . 26614 1 22 . 1 1 6 6 PRO CA C 13 65.313 0.063 . 1 . . . . 6 Pro CA . 26614 1 23 . 1 1 6 6 PRO CB C 13 31.896 0.079 . 1 . . . . 6 Pro CB . 26614 1 24 . 1 1 6 6 PRO CG C 13 27.278 0.081 . 1 . . . . 6 Pro CG . 26614 1 25 . 1 1 6 6 PRO CD C 13 49.638 0.063 . 1 . . . . 6 Pro CD . 26614 1 26 . 1 1 6 6 PRO N N 15 133.912 0.089 . 1 . . . . 6 Pro N . 26614 1 27 . 1 1 7 7 ASN C C 13 176.821 0.031 . 1 . . . . 7 Asn C . 26614 1 28 . 1 1 7 7 ASN CA C 13 52.356 0.094 . 1 . . . . 7 Asn CA . 26614 1 29 . 1 1 7 7 ASN CB C 13 39.167 0.075 . 1 . . . . 7 Asn CB . 26614 1 30 . 1 1 7 7 ASN CG C 13 175.278 0.061 . 1 . . . . 7 Asn CG . 26614 1 31 . 1 1 7 7 ASN N N 15 118.562 0.050 . 1 . . . . 7 Asn N . 26614 1 32 . 1 1 8 8 ASP C C 13 176.796 0.044 . 1 . . . . 8 Asp C . 26614 1 33 . 1 1 8 8 ASP CA C 13 52.360 0.033 . 1 . . . . 8 Asp CA . 26614 1 34 . 1 1 8 8 ASP CB C 13 40.938 0.070 . 1 . . . . 8 Asp CB . 26614 1 35 . 1 1 8 8 ASP CG C 13 180.663 0.058 . 1 . . . . 8 Asp CG . 26614 1 36 . 1 1 8 8 ASP N N 15 116.620 0.102 . 1 . . . . 8 Asp N . 26614 1 37 . 1 1 9 9 ASP C C 13 176.823 0.076 . 1 . . . . 9 Asp C . 26614 1 38 . 1 1 9 9 ASP CA C 13 54.116 0.059 . 1 . . . . 9 Asp CA . 26614 1 39 . 1 1 9 9 ASP CB C 13 41.173 0.069 . 1 . . . . 9 Asp CB . 26614 1 40 . 1 1 9 9 ASP CG C 13 180.823 0.075 . 1 . . . . 9 Asp CG . 26614 1 41 . 1 1 9 9 ASP N N 15 112.871 0.088 . 1 . . . . 9 Asp N . 26614 1 42 . 1 1 10 10 TRP C C 13 175.548 0.114 . 1 . . . . 10 Trp C . 26614 1 43 . 1 1 10 10 TRP CA C 13 54.830 0.047 . 1 . . . . 10 Trp CA . 26614 1 44 . 1 1 10 10 TRP CB C 13 30.329 0.159 . 1 . . . . 10 Trp CB . 26614 1 45 . 1 1 10 10 TRP CG C 13 109.550 0.080 . 1 . . . . 10 Trp CG . 26614 1 46 . 1 1 10 10 TRP CD1 C 13 128.807 0.054 . 1 . . . . 10 Trp CD1 . 26614 1 47 . 1 1 10 10 TRP CD2 C 13 130.757 0.145 . 1 . . . . 10 Trp CD2 . 26614 1 48 . 1 1 10 10 TRP CE2 C 13 138.972 0.082 . 1 . . . . 10 Trp CE2 . 26614 1 49 . 1 1 10 10 TRP CZ2 C 13 112.975 0.027 . 1 . . . . 10 Trp CZ2 . 26614 1 50 . 1 1 10 10 TRP CZ3 C 13 120.423 0.000 . 1 . . . . 10 Trp CZ3 . 26614 1 51 . 1 1 10 10 TRP N N 15 119.817 0.000 . 1 . . . . 10 Trp N . 26614 1 52 . 1 1 11 11 THR C C 13 176.061 0.076 . 1 . . . . 11 Thr C . 26614 1 53 . 1 1 11 11 THR CA C 13 58.399 0.060 . 1 . . . . 11 Thr CA . 26614 1 54 . 1 1 11 11 THR CB C 13 73.436 0.078 . 1 . . . . 11 Thr CB . 26614 1 55 . 1 1 11 11 THR CG2 C 13 21.050 0.094 . 1 . . . . 11 Thr CG2 . 26614 1 56 . 1 1 11 11 THR N N 15 110.142 0.007 . 1 . . . . 11 Thr N . 26614 1 57 . 1 1 12 12 LEU C C 13 179.281 0.060 . 1 . . . . 12 Leu C . 26614 1 58 . 1 1 12 12 LEU CA C 13 58.442 0.086 . 1 . . . . 12 Leu CA . 26614 1 59 . 1 1 12 12 LEU CB C 13 42.048 0.087 . 1 . . . . 12 Leu CB . 26614 1 60 . 1 1 12 12 LEU CG C 13 26.955 0.097 . 1 . . . . 12 Leu CG . 26614 1 61 . 1 1 12 12 LEU CD1 C 13 26.529 0.090 . 1 . . . . 12 Leu CD1 . 26614 1 62 . 1 1 12 12 LEU N N 15 120.441 0.005 . 1 . . . . 12 Leu N . 26614 1 63 . 1 1 13 13 SER C C 13 175.779 0.003 . 1 . . . . 13 Ser C . 26614 1 64 . 1 1 13 13 SER CA C 13 63.051 0.108 . 1 . . . . 13 Ser CA . 26614 1 65 . 1 1 13 13 SER CB C 13 62.472 0.128 . 1 . . . . 13 Ser CB . 26614 1 66 . 1 1 13 13 SER N N 15 114.501 0.089 . 1 . . . . 13 Ser N . 26614 1 67 . 1 1 14 14 SER C C 13 178.538 0.031 . 1 . . . . 14 Ser C . 26614 1 68 . 1 1 14 14 SER CA C 13 61.769 0.094 . 1 . . . . 14 Ser CA . 26614 1 69 . 1 1 14 14 SER CB C 13 62.165 0.114 . 1 . . . . 14 Ser CB . 26614 1 70 . 1 1 14 14 SER N N 15 123.815 0.076 . 1 . . . . 14 Ser N . 26614 1 71 . 1 1 15 15 LEU C C 13 178.036 0.068 . 1 . . . . 15 Leu C . 26614 1 72 . 1 1 15 15 LEU CA C 13 58.487 0.094 . 1 . . . . 15 Leu CA . 26614 1 73 . 1 1 15 15 LEU CB C 13 41.433 0.100 . 1 . . . . 15 Leu CB . 26614 1 74 . 1 1 15 15 LEU CG C 13 27.382 0.077 . 1 . . . . 15 Leu CG . 26614 1 75 . 1 1 15 15 LEU CD1 C 13 27.189 0.035 . 2 . . . . 15 Leu CD1 . 26614 1 76 . 1 1 15 15 LEU CD2 C 13 25.277 0.106 . 2 . . . . 15 Leu CD2 . 26614 1 77 . 1 1 15 15 LEU N N 15 128.271 0.049 . 1 . . . . 15 Leu N . 26614 1 78 . 1 1 16 16 SER C C 13 180.515 0.111 . 1 . . . . 16 Ser C . 26614 1 79 . 1 1 16 16 SER CA C 13 62.631 0.077 . 1 . . . . 16 Ser CA . 26614 1 80 . 1 1 16 16 SER CB C 13 62.926 0.079 . 1 . . . . 16 Ser CB . 26614 1 81 . 1 1 17 17 GLU C C 13 177.778 0.056 . 1 . . . . 17 Glu C . 26614 1 82 . 1 1 17 17 GLU CA C 13 58.887 0.088 . 1 . . . . 17 Glu CA . 26614 1 83 . 1 1 17 17 GLU CB C 13 29.869 0.106 . 1 . . . . 17 Glu CB . 26614 1 84 . 1 1 17 17 GLU CG C 13 36.518 0.112 . 1 . . . . 17 Glu CG . 26614 1 85 . 1 1 17 17 GLU CD C 13 184.037 0.117 . 1 . . . . 17 Glu CD . 26614 1 86 . 1 1 17 17 GLU N N 15 119.404 0.006 . 1 . . . . 17 Glu N . 26614 1 87 . 1 1 18 18 THR C C 13 178.110 0.061 . 1 . . . . 18 Thr C . 26614 1 88 . 1 1 18 18 THR CA C 13 67.255 0.075 . 1 . . . . 18 Thr CA . 26614 1 89 . 1 1 18 18 THR CB C 13 68.810 0.085 . 1 . . . . 18 Thr CB . 26614 1 90 . 1 1 18 18 THR CG2 C 13 20.783 0.061 . 1 . . . . 18 Thr CG2 . 26614 1 91 . 1 1 18 18 THR N N 15 116.008 0.011 . 1 . . . . 18 Thr N . 26614 1 92 . 1 1 19 19 PHE C C 13 177.025 0.075 . 1 . . . . 19 Phe C . 26614 1 93 . 1 1 19 19 PHE CA C 13 61.464 0.060 . 1 . . . . 19 Phe CA . 26614 1 94 . 1 1 19 19 PHE CB C 13 38.425 0.074 . 1 . . . . 19 Phe CB . 26614 1 95 . 1 1 19 19 PHE CG C 13 138.971 0.097 . 1 . . . . 19 Phe CG . 26614 1 96 . 1 1 19 19 PHE CD1 C 13 132.667 0.032 . 1 . . . . 19 Phe CD1 . 26614 1 97 . 1 1 19 19 PHE CD2 C 13 132.667 0.032 . 1 . . . . 19 Phe CD2 . 26614 1 98 . 1 1 19 19 PHE CE1 C 13 130.327 0.165 . 1 . . . . 19 Phe CE1 . 26614 1 99 . 1 1 19 19 PHE CE2 C 13 130.327 0.165 . 1 . . . . 19 Phe CE2 . 26614 1 100 . 1 1 19 19 PHE N N 15 120.361 0.002 . 1 . . . . 19 Phe N . 26614 1 101 . 1 1 20 20 ASP C C 13 177.728 0.072 . 1 . . . . 20 Asp C . 26614 1 102 . 1 1 20 20 ASP CA C 13 57.570 0.082 . 1 . . . . 20 Asp CA . 26614 1 103 . 1 1 20 20 ASP CB C 13 40.131 0.105 . 1 . . . . 20 Asp CB . 26614 1 104 . 1 1 20 20 ASP CG C 13 178.507 0.070 . 1 . . . . 20 Asp CG . 26614 1 105 . 1 1 20 20 ASP N N 15 120.728 0.044 . 1 . . . . 20 Asp N . 26614 1 106 . 1 1 21 21 ASP C C 13 180.147 0.126 . 1 . . . . 21 Asp C . 26614 1 107 . 1 1 21 21 ASP CA C 13 56.836 0.078 . 1 . . . . 21 Asp CA . 26614 1 108 . 1 1 21 21 ASP CB C 13 40.532 0.098 . 1 . . . . 21 Asp CB . 26614 1 109 . 1 1 21 21 ASP CG C 13 178.302 0.110 . 1 . . . . 21 Asp CG . 26614 1 110 . 1 1 21 21 ASP N N 15 119.457 0.079 . 1 . . . . 21 Asp N . 26614 1 111 . 1 1 22 22 GLY C C 13 175.309 0.046 . 1 . . . . 22 Gly C . 26614 1 112 . 1 1 22 22 GLY CA C 13 46.984 0.057 . 1 . . . . 22 Gly CA . 26614 1 113 . 1 1 22 22 GLY N N 15 107.717 0.071 . 1 . . . . 22 Gly N . 26614 1 114 . 1 1 23 23 THR C C 13 175.970 0.080 . 1 . . . . 23 Thr C . 26614 1 115 . 1 1 23 23 THR CA C 13 60.539 0.080 . 1 . . . . 23 Thr CA . 26614 1 116 . 1 1 23 23 THR CB C 13 69.813 0.068 . 1 . . . . 23 Thr CB . 26614 1 117 . 1 1 23 23 THR CG2 C 13 19.913 0.079 . 1 . . . . 23 Thr CG2 . 26614 1 118 . 1 1 23 23 THR N N 15 105.308 0.073 . 1 . . . . 23 Thr N . 26614 1 119 . 1 1 24 24 GLN C C 13 179.715 0.086 . 1 . . . . 24 Gln C . 26614 1 120 . 1 1 24 24 GLN CA C 13 60.268 0.050 . 1 . . . . 24 Gln CA . 26614 1 121 . 1 1 24 24 GLN CB C 13 28.576 0.080 . 1 . . . . 24 Gln CB . 26614 1 122 . 1 1 24 24 GLN CG C 13 34.299 0.051 . 1 . . . . 24 Gln CG . 26614 1 123 . 1 1 24 24 GLN CD C 13 180.295 0.058 . 1 . . . . 24 Gln CD . 26614 1 124 . 1 1 24 24 GLN N N 15 123.551 0.028 . 1 . . . . 24 Gln N . 26614 1 125 . 1 1 25 25 THR C C 13 176.364 0.060 . 1 . . . . 25 Thr C . 26614 1 126 . 1 1 25 25 THR CA C 13 67.157 0.099 . 1 . . . . 25 Thr CA . 26614 1 127 . 1 1 25 25 THR CB C 13 67.487 0.095 . 1 . . . . 25 Thr CB . 26614 1 128 . 1 1 25 25 THR CG2 C 13 21.933 0.062 . 1 . . . . 25 Thr CG2 . 26614 1 129 . 1 1 25 25 THR N N 15 118.751 0.062 . 1 . . . . 25 Thr N . 26614 1 130 . 1 1 26 26 LEU C C 13 178.508 0.071 . 1 . . . . 26 Leu C . 26614 1 131 . 1 1 26 26 LEU CA C 13 58.300 0.065 . 1 . . . . 26 Leu CA . 26614 1 132 . 1 1 26 26 LEU CB C 13 41.165 0.038 . 1 . . . . 26 Leu CB . 26614 1 133 . 1 1 26 26 LEU CG C 13 28.640 0.081 . 1 . . . . 26 Leu CG . 26614 1 134 . 1 1 26 26 LEU CD1 C 13 24.774 0.056 . 2 . . . . 26 Leu CD1 . 26614 1 135 . 1 1 26 26 LEU CD2 C 13 23.479 0.071 . 2 . . . . 26 Leu CD2 . 26614 1 136 . 1 1 26 26 LEU N N 15 126.265 0.042 . 1 . . . . 26 Leu N . 26614 1 137 . 1 1 27 27 GLN C C 13 179.030 0.060 . 1 . . . . 27 Gln C . 26614 1 138 . 1 1 27 27 GLN CA C 13 61.457 0.058 . 1 . . . . 27 Gln CA . 26614 1 139 . 1 1 27 27 GLN CB C 13 30.310 0.095 . 1 . . . . 27 Gln CB . 26614 1 140 . 1 1 27 27 GLN CG C 13 37.454 0.062 . 1 . . . . 27 Gln CG . 26614 1 141 . 1 1 27 27 GLN CD C 13 177.703 0.052 . 1 . . . . 27 Gln CD . 26614 1 142 . 1 1 27 27 GLN N N 15 116.603 0.016 . 1 . . . . 27 Gln N . 26614 1 143 . 1 1 28 28 GLY C C 13 177.157 0.062 . 1 . . . . 28 Gly C . 26614 1 144 . 1 1 28 28 GLY CA C 13 46.944 0.088 . 1 . . . . 28 Gly CA . 26614 1 145 . 1 1 28 28 GLY N N 15 110.260 0.084 . 1 . . . . 28 Gly N . 26614 1 146 . 1 1 29 29 GLU C C 13 180.723 0.082 . 1 . . . . 29 Glu C . 26614 1 147 . 1 1 29 29 GLU CA C 13 59.177 0.073 . 1 . . . . 29 Glu CA . 26614 1 148 . 1 1 29 29 GLU CB C 13 29.325 0.068 . 1 . . . . 29 Glu CB . 26614 1 149 . 1 1 29 29 GLU CG C 13 36.736 0.055 . 1 . . . . 29 Glu CG . 26614 1 150 . 1 1 29 29 GLU CD C 13 183.046 0.049 . 1 . . . . 29 Glu CD . 26614 1 151 . 1 1 29 29 GLU N N 15 123.907 0.102 . 1 . . . . 29 Glu N . 26614 1 152 . 1 1 30 30 LEU C C 13 177.108 0.051 . 1 . . . . 30 Leu C . 26614 1 153 . 1 1 30 30 LEU CA C 13 57.774 0.082 . 1 . . . . 30 Leu CA . 26614 1 154 . 1 1 30 30 LEU CB C 13 41.886 0.063 . 1 . . . . 30 Leu CB . 26614 1 155 . 1 1 30 30 LEU CG C 13 26.897 0.069 . 1 . . . . 30 Leu CG . 26614 1 156 . 1 1 30 30 LEU CD1 C 13 26.276 0.074 . 1 . . . . 30 Leu CD1 . 26614 1 157 . 1 1 30 30 LEU N N 15 122.711 0.011 . 1 . . . . 30 Leu N . 26614 1 158 . 1 1 31 31 THR C C 13 176.519 0.065 . 1 . . . . 31 Thr C . 26614 1 159 . 1 1 31 31 THR CA C 13 67.325 0.092 . 1 . . . . 31 Thr CA . 26614 1 160 . 1 1 31 31 THR CB C 13 69.150 0.085 . 1 . . . . 31 Thr CB . 26614 1 161 . 1 1 31 31 THR CG2 C 13 22.610 0.089 . 1 . . . . 31 Thr CG2 . 26614 1 162 . 1 1 31 31 THR N N 15 117.855 0.093 . 1 . . . . 31 Thr N . 26614 1 163 . 1 1 32 32 LEU C C 13 179.126 0.032 . 1 . . . . 32 Leu C . 26614 1 164 . 1 1 32 32 LEU CA C 13 57.740 0.141 . 1 . . . . 32 Leu CA . 26614 1 165 . 1 1 32 32 LEU CB C 13 41.886 0.057 . 1 . . . . 32 Leu CB . 26614 1 166 . 1 1 32 32 LEU CG C 13 25.720 0.044 . 1 . . . . 32 Leu CG . 26614 1 167 . 1 1 32 32 LEU CD1 C 13 23.305 0.047 . 1 . . . . 32 Leu CD1 . 26614 1 168 . 1 1 32 32 LEU N N 15 118.046 0.000 . 1 . . . . 32 Leu N . 26614 1 169 . 1 1 33 33 ALA C C 13 178.951 0.072 . 1 . . . . 33 Ala C . 26614 1 170 . 1 1 33 33 ALA CA C 13 55.018 0.061 . 1 . . . . 33 Ala CA . 26614 1 171 . 1 1 33 33 ALA CB C 13 17.872 0.058 . 1 . . . . 33 Ala CB . 26614 1 172 . 1 1 33 33 ALA N N 15 121.948 0.000 . 1 . . . . 33 Ala N . 26614 1 173 . 1 1 34 34 LEU CA C 13 58.303 0.013 . 1 . . . . 34 Leu CA . 26614 1 174 . 1 1 34 34 LEU CB C 13 42.135 0.000 . 1 . . . . 34 Leu CB . 26614 1 175 . 1 1 34 34 LEU CG C 13 27.319 0.007 . 1 . . . . 34 Leu CG . 26614 1 176 . 1 1 34 34 LEU CD1 C 13 25.351 0.138 . 1 . . . . 34 Leu CD1 . 26614 1 177 . 1 1 35 35 ASP C C 13 178.200 0.041 . 1 . . . . 35 Asp C . 26614 1 178 . 1 1 35 35 ASP CA C 13 57.253 0.070 . 1 . . . . 35 Asp CA . 26614 1 179 . 1 1 35 35 ASP CB C 13 42.104 0.110 . 1 . . . . 35 Asp CB . 26614 1 180 . 1 1 35 35 ASP CG C 13 179.811 0.071 . 1 . . . . 35 Asp CG . 26614 1 181 . 1 1 35 35 ASP N N 15 120.334 0.000 . 1 . . . . 35 Asp N . 26614 1 182 . 1 1 36 36 LYS C C 13 179.411 0.059 . 1 . . . . 36 Lys C . 26614 1 183 . 1 1 36 36 LYS CA C 13 59.575 0.056 . 1 . . . . 36 Lys CA . 26614 1 184 . 1 1 36 36 LYS CB C 13 33.622 0.075 . 1 . . . . 36 Lys CB . 26614 1 185 . 1 1 36 36 LYS CG C 13 26.134 0.070 . 1 . . . . 36 Lys CG . 26614 1 186 . 1 1 36 36 LYS CD C 13 30.209 0.041 . 1 . . . . 36 Lys CD . 26614 1 187 . 1 1 36 36 LYS CE C 13 41.915 0.052 . 1 . . . . 36 Lys CE . 26614 1 188 . 1 1 36 36 LYS N N 15 115.201 0.013 . 1 . . . . 36 Lys N . 26614 1 189 . 1 1 37 37 LEU C C 13 178.127 0.077 . 1 . . . . 37 Leu C . 26614 1 190 . 1 1 37 37 LEU CA C 13 56.604 0.084 . 1 . . . . 37 Leu CA . 26614 1 191 . 1 1 37 37 LEU CB C 13 42.466 0.066 . 1 . . . . 37 Leu CB . 26614 1 192 . 1 1 37 37 LEU CG C 13 26.610 0.080 . 1 . . . . 37 Leu CG . 26614 1 193 . 1 1 37 37 LEU CD1 C 13 25.405 0.063 . 2 . . . . 37 Leu CD1 . 26614 1 194 . 1 1 37 37 LEU CD2 C 13 26.589 0.063 . 2 . . . . 37 Leu CD2 . 26614 1 195 . 1 1 37 37 LEU N N 15 123.551 0.057 . 1 . . . . 37 Leu N . 26614 1 196 . 1 1 38 38 ALA C C 13 177.352 0.039 . 1 . . . . 38 Ala C . 26614 1 197 . 1 1 38 38 ALA CA C 13 54.024 0.072 . 1 . . . . 38 Ala CA . 26614 1 198 . 1 1 38 38 ALA CB C 13 17.484 0.089 . 1 . . . . 38 Ala CB . 26614 1 199 . 1 1 38 38 ALA N N 15 118.846 0.073 . 1 . . . . 38 Ala N . 26614 1 200 . 1 1 39 39 LYS C C 13 177.268 0.085 . 1 . . . . 39 Lys C . 26614 1 201 . 1 1 39 39 LYS CA C 13 55.916 0.071 . 1 . . . . 39 Lys CA . 26614 1 202 . 1 1 39 39 LYS CB C 13 34.245 0.098 . 1 . . . . 39 Lys CB . 26614 1 203 . 1 1 39 39 LYS CG C 13 25.800 0.075 . 1 . . . . 39 Lys CG . 26614 1 204 . 1 1 39 39 LYS CD C 13 29.419 0.051 . 1 . . . . 39 Lys CD . 26614 1 205 . 1 1 39 39 LYS N N 15 109.999 0.086 . 1 . . . . 39 Lys N . 26614 1 206 . 1 1 40 40 ASN C C 13 171.454 0.000 . 1 . . . . 40 Asn C . 26614 1 207 . 1 1 40 40 ASN CA C 13 50.350 0.189 . 1 . . . . 40 Asn CA . 26614 1 208 . 1 1 40 40 ASN CB C 13 38.369 0.043 . 1 . . . . 40 Asn CB . 26614 1 209 . 1 1 41 41 PRO C C 13 174.683 0.030 . 1 . . . . 41 Pro C . 26614 1 210 . 1 1 41 41 PRO CA C 13 62.773 0.068 . 1 . . . . 41 Pro CA . 26614 1 211 . 1 1 41 41 PRO CB C 13 31.263 0.090 . 1 . . . . 41 Pro CB . 26614 1 212 . 1 1 41 41 PRO CG C 13 27.294 0.068 . 1 . . . . 41 Pro CG . 26614 1 213 . 1 1 42 42 SER C C 13 174.825 0.096 . 1 . . . . 42 Ser C . 26614 1 214 . 1 1 42 42 SER CA C 13 57.097 0.066 . 1 . . . . 42 Ser CA . 26614 1 215 . 1 1 42 42 SER CB C 13 67.264 0.064 . 1 . . . . 42 Ser CB . 26614 1 216 . 1 1 42 42 SER N N 15 106.994 0.087 . 1 . . . . 42 Ser N . 26614 1 217 . 1 1 43 43 ASN C C 13 172.772 0.063 . 1 . . . . 43 Asn C . 26614 1 218 . 1 1 43 43 ASN CA C 13 51.701 0.082 . 1 . . . . 43 Asn CA . 26614 1 219 . 1 1 43 43 ASN CB C 13 39.416 0.075 . 1 . . . . 43 Asn CB . 26614 1 220 . 1 1 43 43 ASN CG C 13 176.797 0.078 . 1 . . . . 43 Asn CG . 26614 1 221 . 1 1 43 43 ASN N N 15 126.481 0.089 . 1 . . . . 43 Asn N . 26614 1 222 . 1 1 44 44 PRO C C 13 176.915 0.063 . 1 . . . . 44 Pro C . 26614 1 223 . 1 1 44 44 PRO CA C 13 65.422 0.066 . 1 . . . . 44 Pro CA . 26614 1 224 . 1 1 44 44 PRO CB C 13 32.923 0.069 . 1 . . . . 44 Pro CB . 26614 1 225 . 1 1 44 44 PRO CG C 13 27.472 0.083 . 1 . . . . 44 Pro CG . 26614 1 226 . 1 1 44 44 PRO CD C 13 51.074 0.067 . 1 . . . . 44 Pro CD . 26614 1 227 . 1 1 44 44 PRO N N 15 139.205 0.103 . 1 . . . . 44 Pro N . 26614 1 228 . 1 1 45 45 GLN CA C 13 58.216 0.077 . 1 . . . . 45 Gln CA . 26614 1 229 . 1 1 45 45 GLN CB C 13 26.968 0.058 . 1 . . . . 45 Gln CB . 26614 1 230 . 1 1 45 45 GLN CG C 13 32.140 0.000 . 1 . . . . 45 Gln CG . 26614 1 231 . 1 1 45 45 GLN N N 15 116.218 0.037 . 1 . . . . 45 Gln N . 26614 1 232 . 1 1 46 46 LEU C C 13 178.326 0.015 . 1 . . . . 46 Leu C . 26614 1 233 . 1 1 46 46 LEU CA C 13 58.008 0.057 . 1 . . . . 46 Leu CA . 26614 1 234 . 1 1 46 46 LEU CB C 13 41.965 0.072 . 1 . . . . 46 Leu CB . 26614 1 235 . 1 1 46 46 LEU CG C 13 27.749 0.038 . 1 . . . . 46 Leu CG . 26614 1 236 . 1 1 46 46 LEU CD1 C 13 25.371 0.096 . 1 . . . . 46 Leu CD1 . 26614 1 237 . 1 1 46 46 LEU N N 15 121.483 0.080 . 1 . . . . 46 Leu N . 26614 1 238 . 1 1 47 47 LEU CA C 13 58.326 0.077 . 1 . . . . 47 Leu CA . 26614 1 239 . 1 1 47 47 LEU CB C 13 42.010 0.113 . 1 . . . . 47 Leu CB . 26614 1 240 . 1 1 47 47 LEU CG C 13 26.246 0.090 . 1 . . . . 47 Leu CG . 26614 1 241 . 1 1 47 47 LEU CD1 C 13 24.726 0.075 . 2 . . . . 47 Leu CD1 . 26614 1 242 . 1 1 47 47 LEU CD2 C 13 23.537 0.070 . 2 . . . . 47 Leu CD2 . 26614 1 243 . 1 1 47 47 LEU N N 15 117.940 0.072 . 1 . . . . 47 Leu N . 26614 1 244 . 1 1 48 48 ALA C C 13 182.058 0.057 . 1 . . . . 48 Ala C . 26614 1 245 . 1 1 48 48 ALA CA C 13 55.273 0.061 . 1 . . . . 48 Ala CA . 26614 1 246 . 1 1 48 48 ALA CB C 13 18.584 0.070 . 1 . . . . 48 Ala CB . 26614 1 247 . 1 1 48 48 ALA N N 15 122.962 0.047 . 1 . . . . 48 Ala N . 26614 1 248 . 1 1 49 49 GLU C C 13 179.104 0.042 . 1 . . . . 49 Glu C . 26614 1 249 . 1 1 49 49 GLU CA C 13 59.121 0.087 . 1 . . . . 49 Glu CA . 26614 1 250 . 1 1 49 49 GLU CB C 13 29.197 0.079 . 1 . . . . 49 Glu CB . 26614 1 251 . 1 1 49 49 GLU CG C 13 36.647 0.080 . 1 . . . . 49 Glu CG . 26614 1 252 . 1 1 49 49 GLU N N 15 122.286 0.047 . 1 . . . . 49 Glu N . 26614 1 253 . 1 1 50 50 TYR C C 13 176.413 0.100 . 1 . . . . 50 Tyr C . 26614 1 254 . 1 1 50 50 TYR CA C 13 62.590 0.052 . 1 . . . . 50 Tyr CA . 26614 1 255 . 1 1 50 50 TYR CB C 13 38.476 0.100 . 1 . . . . 50 Tyr CB . 26614 1 256 . 1 1 50 50 TYR N N 15 119.815 0.000 . 1 . . . . 50 Tyr N . 26614 1 257 . 1 1 51 51 GLN C C 13 180.755 0.078 . 1 . . . . 51 Gln C . 26614 1 258 . 1 1 51 51 GLN CA C 13 60.186 0.066 . 1 . . . . 51 Gln CA . 26614 1 259 . 1 1 51 51 GLN CB C 13 27.249 0.086 . 1 . . . . 51 Gln CB . 26614 1 260 . 1 1 51 51 GLN CG C 13 32.937 0.056 . 1 . . . . 51 Gln CG . 26614 1 261 . 1 1 51 51 GLN CD C 13 179.214 0.071 . 1 . . . . 51 Gln CD . 26614 1 262 . 1 1 51 51 GLN N N 15 117.042 0.034 . 1 . . . . 51 Gln N . 26614 1 263 . 1 1 52 52 SER C C 13 175.634 0.076 . 1 . . . . 52 Ser C . 26614 1 264 . 1 1 52 52 SER CA C 13 63.423 0.081 . 1 . . . . 52 Ser CA . 26614 1 265 . 1 1 52 52 SER CB C 13 62.056 0.077 . 1 . . . . 52 Ser CB . 26614 1 266 . 1 1 52 52 SER N N 15 116.192 0.119 . 1 . . . . 52 Ser N . 26614 1 267 . 1 1 53 53 LYS C C 13 178.855 0.080 . 1 . . . . 53 Lys C . 26614 1 268 . 1 1 53 53 LYS CA C 13 58.320 0.071 . 1 . . . . 53 Lys CA . 26614 1 269 . 1 1 53 53 LYS CB C 13 32.108 0.063 . 1 . . . . 53 Lys CB . 26614 1 270 . 1 1 53 53 LYS CG C 13 24.850 0.063 . 1 . . . . 53 Lys CG . 26614 1 271 . 1 1 53 53 LYS CD C 13 27.420 0.077 . 1 . . . . 53 Lys CD . 26614 1 272 . 1 1 53 53 LYS CE C 13 42.815 0.071 . 1 . . . . 53 Lys CE . 26614 1 273 . 1 1 53 53 LYS N N 15 122.319 0.000 . 1 . . . . 53 Lys N . 26614 1 274 . 1 1 54 54 LEU C C 13 179.477 0.047 . 1 . . . . 54 Leu C . 26614 1 275 . 1 1 54 54 LEU CA C 13 57.797 0.071 . 1 . . . . 54 Leu CA . 26614 1 276 . 1 1 54 54 LEU CB C 13 40.867 0.086 . 1 . . . . 54 Leu CB . 26614 1 277 . 1 1 54 54 LEU CG C 13 26.349 0.071 . 1 . . . . 54 Leu CG . 26614 1 278 . 1 1 54 54 LEU CD1 C 13 21.471 0.042 . 2 . . . . 54 Leu CD1 . 26614 1 279 . 1 1 54 54 LEU CD2 C 13 25.212 0.074 . 2 . . . . 54 Leu CD2 . 26614 1 280 . 1 1 54 54 LEU N N 15 120.693 0.138 . 1 . . . . 54 Leu N . 26614 1 281 . 1 1 55 55 SER C C 13 176.012 0.058 . 1 . . . . 55 Ser C . 26614 1 282 . 1 1 55 55 SER CA C 13 63.197 0.104 . 1 . . . . 55 Ser CA . 26614 1 283 . 1 1 55 55 SER CB C 13 63.606 0.087 . 1 . . . . 55 Ser CB . 26614 1 284 . 1 1 55 55 SER N N 15 113.119 0.109 . 1 . . . . 55 Ser N . 26614 1 285 . 1 1 56 56 GLU C C 13 177.504 0.062 . 1 . . . . 56 Glu C . 26614 1 286 . 1 1 56 56 GLU CA C 13 61.462 0.053 . 1 . . . . 56 Glu CA . 26614 1 287 . 1 1 56 56 GLU CB C 13 31.311 0.094 . 1 . . . . 56 Glu CB . 26614 1 288 . 1 1 56 56 GLU CG C 13 39.261 0.107 . 1 . . . . 56 Glu CG . 26614 1 289 . 1 1 56 56 GLU CD C 13 182.349 0.116 . 1 . . . . 56 Glu CD . 26614 1 290 . 1 1 56 56 GLU N N 15 121.988 0.000 . 1 . . . . 56 Glu N . 26614 1 291 . 1 1 57 57 TYR C C 13 176.953 0.068 . 1 . . . . 57 Tyr C . 26614 1 292 . 1 1 57 57 TYR CA C 13 62.681 0.067 . 1 . . . . 57 Tyr CA . 26614 1 293 . 1 1 57 57 TYR CB C 13 39.262 0.098 . 1 . . . . 57 Tyr CB . 26614 1 294 . 1 1 57 57 TYR CG C 13 130.546 0.072 . 1 . . . . 57 Tyr CG . 26614 1 295 . 1 1 57 57 TYR CD1 C 13 132.323 0.174 . 1 . . . . 57 Tyr CD1 . 26614 1 296 . 1 1 57 57 TYR CD2 C 13 132.323 0.174 . 1 . . . . 57 Tyr CD2 . 26614 1 297 . 1 1 57 57 TYR CE1 C 13 118.174 0.059 . 1 . . . . 57 Tyr CE1 . 26614 1 298 . 1 1 57 57 TYR CE2 C 13 118.174 0.059 . 1 . . . . 57 Tyr CE2 . 26614 1 299 . 1 1 57 57 TYR N N 15 119.179 0.167 . 1 . . . . 57 Tyr N . 26614 1 300 . 1 1 58 58 THR C C 13 176.335 0.041 . 1 . . . . 58 Thr C . 26614 1 301 . 1 1 58 58 THR CA C 13 66.094 0.065 . 1 . . . . 58 Thr CA . 26614 1 302 . 1 1 58 58 THR CB C 13 68.618 0.076 . 1 . . . . 58 Thr CB . 26614 1 303 . 1 1 58 58 THR CG2 C 13 21.890 0.086 . 1 . . . . 58 Thr CG2 . 26614 1 304 . 1 1 58 58 THR N N 15 111.180 0.175 . 1 . . . . 58 Thr N . 26614 1 305 . 1 1 59 59 LEU C C 13 178.414 0.069 . 1 . . . . 59 Leu C . 26614 1 306 . 1 1 59 59 LEU CA C 13 57.748 0.080 . 1 . . . . 59 Leu CA . 26614 1 307 . 1 1 59 59 LEU CB C 13 40.219 0.061 . 1 . . . . 59 Leu CB . 26614 1 308 . 1 1 59 59 LEU CG C 13 26.206 0.083 . 1 . . . . 59 Leu CG . 26614 1 309 . 1 1 59 59 LEU CD1 C 13 22.129 0.052 . 2 . . . . 59 Leu CD1 . 26614 1 310 . 1 1 59 59 LEU CD2 C 13 27.970 0.061 . 2 . . . . 59 Leu CD2 . 26614 1 311 . 1 1 59 59 LEU N N 15 123.893 0.059 . 1 . . . . 59 Leu N . 26614 1 312 . 1 1 60 60 TYR C C 13 176.925 0.083 . 1 . . . . 60 Tyr C . 26614 1 313 . 1 1 60 60 TYR CA C 13 59.005 0.076 . 1 . . . . 60 Tyr CA . 26614 1 314 . 1 1 60 60 TYR CB C 13 36.235 0.117 . 1 . . . . 60 Tyr CB . 26614 1 315 . 1 1 60 60 TYR CG C 13 129.493 0.062 . 1 . . . . 60 Tyr CG . 26614 1 316 . 1 1 60 60 TYR CD1 C 13 134.283 0.038 . 1 . . . . 60 Tyr CD1 . 26614 1 317 . 1 1 60 60 TYR CD2 C 13 134.283 0.038 . 1 . . . . 60 Tyr CD2 . 26614 1 318 . 1 1 60 60 TYR CE1 C 13 118.161 0.037 . 1 . . . . 60 Tyr CE1 . 26614 1 319 . 1 1 60 60 TYR CE2 C 13 118.161 0.037 . 1 . . . . 60 Tyr CE2 . 26614 1 320 . 1 1 60 60 TYR CZ C 13 157.732 0.111 . 1 . . . . 60 Tyr CZ . 26614 1 321 . 1 1 60 60 TYR N N 15 124.113 0.049 . 1 . . . . 60 Tyr N . 26614 1 322 . 1 1 61 61 ARG C C 13 180.495 0.083 . 1 . . . . 61 Arg C . 26614 1 323 . 1 1 61 61 ARG CA C 13 56.610 0.082 . 1 . . . . 61 Arg CA . 26614 1 324 . 1 1 61 61 ARG CB C 13 30.941 0.062 . 1 . . . . 61 Arg CB . 26614 1 325 . 1 1 61 61 ARG CG C 13 25.387 0.089 . 1 . . . . 61 Arg CG . 26614 1 326 . 1 1 61 61 ARG CD C 13 42.273 0.126 . 1 . . . . 61 Arg CD . 26614 1 327 . 1 1 61 61 ARG CZ C 13 159.574 0.037 . 1 . . . . 61 Arg CZ . 26614 1 328 . 1 1 61 61 ARG N N 15 117.516 0.000 . 1 . . . . 61 Arg N . 26614 1 329 . 1 1 62 62 ASN C C 13 176.067 0.054 . 1 . . . . 62 Asn C . 26614 1 330 . 1 1 62 62 ASN CA C 13 56.961 0.075 . 1 . . . . 62 Asn CA . 26614 1 331 . 1 1 62 62 ASN CB C 13 39.921 0.045 . 1 . . . . 62 Asn CB . 26614 1 332 . 1 1 62 62 ASN CG C 13 175.131 0.045 . 1 . . . . 62 Asn CG . 26614 1 333 . 1 1 62 62 ASN N N 15 119.308 0.054 . 1 . . . . 62 Asn N . 26614 1 334 . 1 1 63 63 ALA C C 13 180.066 0.074 . 1 . . . . 63 Ala C . 26614 1 335 . 1 1 63 63 ALA CA C 13 56.049 0.063 . 1 . . . . 63 Ala CA . 26614 1 336 . 1 1 63 63 ALA CB C 13 17.489 0.092 . 1 . . . . 63 Ala CB . 26614 1 337 . 1 1 63 63 ALA N N 15 123.977 0.014 . 1 . . . . 63 Ala N . 26614 1 338 . 1 1 64 64 GLN C C 13 175.703 0.092 . 1 . . . . 64 Gln C . 26614 1 339 . 1 1 64 64 GLN CA C 13 57.966 0.066 . 1 . . . . 64 Gln CA . 26614 1 340 . 1 1 64 64 GLN CB C 13 31.295 0.080 . 1 . . . . 64 Gln CB . 26614 1 341 . 1 1 64 64 GLN CG C 13 32.907 0.095 . 1 . . . . 64 Gln CG . 26614 1 342 . 1 1 64 64 GLN CD C 13 178.287 0.045 . 1 . . . . 64 Gln CD . 26614 1 343 . 1 1 64 64 GLN N N 15 121.932 0.116 . 1 . . . . 64 Gln N . 26614 1 344 . 1 1 65 65 SER C C 13 179.377 0.053 . 1 . . . . 65 Ser C . 26614 1 345 . 1 1 65 65 SER CA C 13 60.582 0.071 . 1 . . . . 65 Ser CA . 26614 1 346 . 1 1 65 65 SER CB C 13 63.501 0.064 . 1 . . . . 65 Ser CB . 26614 1 347 . 1 1 65 65 SER N N 15 109.931 0.048 . 1 . . . . 65 Ser N . 26614 1 348 . 1 1 66 66 ASN C C 13 177.052 0.067 . 1 . . . . 66 Asn C . 26614 1 349 . 1 1 66 66 ASN CA C 13 55.846 0.059 . 1 . . . . 66 Asn CA . 26614 1 350 . 1 1 66 66 ASN CB C 13 37.205 0.068 . 1 . . . . 66 Asn CB . 26614 1 351 . 1 1 66 66 ASN CG C 13 174.021 0.055 . 1 . . . . 66 Asn CG . 26614 1 352 . 1 1 66 66 ASN N N 15 117.357 0.049 . 1 . . . . 66 Asn N . 26614 1 353 . 1 1 66 66 ASN ND2 N 15 109.912 0.000 . 1 . . . . 66 Asn ND2 . 26614 1 354 . 1 1 67 67 THR C C 13 174.628 0.059 . 1 . . . . 67 Thr C . 26614 1 355 . 1 1 67 67 THR CA C 13 68.983 0.074 . 1 . . . . 67 Thr CA . 26614 1 356 . 1 1 67 67 THR CB C 13 68.718 0.064 . 1 . . . . 67 Thr CB . 26614 1 357 . 1 1 67 67 THR CG2 C 13 20.925 0.093 . 1 . . . . 67 Thr CG2 . 26614 1 358 . 1 1 67 67 THR N N 15 116.689 0.010 . 1 . . . . 67 Thr N . 26614 1 359 . 1 1 68 68 VAL C C 13 176.519 0.076 . 1 . . . . 68 Val C . 26614 1 360 . 1 1 68 68 VAL CA C 13 67.266 0.068 . 1 . . . . 68 Val CA . 26614 1 361 . 1 1 68 68 VAL CB C 13 32.130 0.070 . 1 . . . . 68 Val CB . 26614 1 362 . 1 1 68 68 VAL CG1 C 13 22.541 0.090 . 2 . . . . 68 Val CG1 . 26614 1 363 . 1 1 68 68 VAL CG2 C 13 20.811 0.045 . 2 . . . . 68 Val CG2 . 26614 1 364 . 1 1 68 68 VAL N N 15 120.713 0.045 . 1 . . . . 68 Val N . 26614 1 365 . 1 1 69 69 LYS C C 13 177.100 0.063 . 1 . . . . 69 Lys C . 26614 1 366 . 1 1 69 69 LYS CA C 13 58.403 0.073 . 1 . . . . 69 Lys CA . 26614 1 367 . 1 1 69 69 LYS CB C 13 32.549 0.089 . 1 . . . . 69 Lys CB . 26614 1 368 . 1 1 69 69 LYS CG C 13 25.420 0.061 . 1 . . . . 69 Lys CG . 26614 1 369 . 1 1 69 69 LYS CD C 13 28.024 0.058 . 1 . . . . 69 Lys CD . 26614 1 370 . 1 1 69 69 LYS CE C 13 42.435 0.075 . 1 . . . . 69 Lys CE . 26614 1 371 . 1 1 69 69 LYS N N 15 118.891 0.082 . 1 . . . . 69 Lys N . 26614 1 372 . 1 1 70 70 VAL C C 13 179.719 0.066 . 1 . . . . 70 Val C . 26614 1 373 . 1 1 70 70 VAL CA C 13 66.898 0.099 . 1 . . . . 70 Val CA . 26614 1 374 . 1 1 70 70 VAL CB C 13 31.873 0.069 . 1 . . . . 70 Val CB . 26614 1 375 . 1 1 70 70 VAL CG1 C 13 24.106 0.063 . 2 . . . . 70 Val CG1 . 26614 1 376 . 1 1 70 70 VAL CG2 C 13 22.162 0.056 . 2 . . . . 70 Val CG2 . 26614 1 377 . 1 1 70 70 VAL N N 15 118.717 0.069 . 1 . . . . 70 Val N . 26614 1 378 . 1 1 71 71 ILE C C 13 177.621 0.087 . 1 . . . . 71 Ile C . 26614 1 379 . 1 1 71 71 ILE CA C 13 61.522 0.069 . 1 . . . . 71 Ile CA . 26614 1 380 . 1 1 71 71 ILE CB C 13 34.296 0.072 . 1 . . . . 71 Ile CB . 26614 1 381 . 1 1 71 71 ILE CG1 C 13 26.848 0.077 . 1 . . . . 71 Ile CG1 . 26614 1 382 . 1 1 71 71 ILE CG2 C 13 17.637 0.048 . 1 . . . . 71 Ile CG2 . 26614 1 383 . 1 1 71 71 ILE CD1 C 13 7.678 0.101 . 1 . . . . 71 Ile CD1 . 26614 1 384 . 1 1 71 71 ILE N N 15 117.954 0.041 . 1 . . . . 71 Ile N . 26614 1 385 . 1 1 72 72 LYS C C 13 178.419 0.078 . 1 . . . . 72 Lys C . 26614 1 386 . 1 1 72 72 LYS CA C 13 61.324 0.059 . 1 . . . . 72 Lys CA . 26614 1 387 . 1 1 72 72 LYS CB C 13 30.666 0.089 . 1 . . . . 72 Lys CB . 26614 1 388 . 1 1 72 72 LYS CG C 13 24.878 0.067 . 1 . . . . 72 Lys CG . 26614 1 389 . 1 1 72 72 LYS CD C 13 29.381 0.052 . 1 . . . . 72 Lys CD . 26614 1 390 . 1 1 72 72 LYS CE C 13 42.038 0.062 . 1 . . . . 72 Lys CE . 26614 1 391 . 1 1 72 72 LYS N N 15 123.670 0.070 . 1 . . . . 72 Lys N . 26614 1 392 . 1 1 73 73 ASP C C 13 180.725 0.076 . 1 . . . . 73 Asp C . 26614 1 393 . 1 1 73 73 ASP CA C 13 57.458 0.065 . 1 . . . . 73 Asp CA . 26614 1 394 . 1 1 73 73 ASP CB C 13 39.344 0.095 . 1 . . . . 73 Asp CB . 26614 1 395 . 1 1 73 73 ASP CG C 13 179.254 0.044 . 1 . . . . 73 Asp CG . 26614 1 396 . 1 1 73 73 ASP N N 15 118.848 0.123 . 1 . . . . 73 Asp N . 26614 1 397 . 1 1 74 74 VAL C C 13 176.782 0.079 . 1 . . . . 74 Val C . 26614 1 398 . 1 1 74 74 VAL CA C 13 66.317 0.069 . 1 . . . . 74 Val CA . 26614 1 399 . 1 1 74 74 VAL CB C 13 31.817 0.061 . 1 . . . . 74 Val CB . 26614 1 400 . 1 1 74 74 VAL CG1 C 13 25.069 0.067 . 2 . . . . 74 Val CG1 . 26614 1 401 . 1 1 74 74 VAL CG2 C 13 21.484 0.050 . 2 . . . . 74 Val CG2 . 26614 1 402 . 1 1 74 74 VAL N N 15 124.714 0.124 . 1 . . . . 74 Val N . 26614 1 403 . 1 1 75 75 ASP C C 13 177.221 0.059 . 1 . . . . 75 Asp C . 26614 1 404 . 1 1 75 75 ASP CA C 13 55.198 0.076 . 1 . . . . 75 Asp CA . 26614 1 405 . 1 1 75 75 ASP CB C 13 37.997 0.071 . 1 . . . . 75 Asp CB . 26614 1 406 . 1 1 75 75 ASP CG C 13 172.181 0.069 . 1 . . . . 75 Asp CG . 26614 1 407 . 1 1 75 75 ASP N N 15 119.568 0.083 . 1 . . . . 75 Asp N . 26614 1 408 . 1 1 76 76 ALA C C 13 179.996 0.058 . 1 . . . . 76 Ala C . 26614 1 409 . 1 1 76 76 ALA CA C 13 54.729 0.060 . 1 . . . . 76 Ala CA . 26614 1 410 . 1 1 76 76 ALA CB C 13 18.109 0.057 . 1 . . . . 76 Ala CB . 26614 1 411 . 1 1 76 76 ALA N N 15 121.284 0.025 . 1 . . . . 76 Ala N . 26614 1 412 . 1 1 77 77 ALA C C 13 180.012 0.040 . 1 . . . . 77 Ala C . 26614 1 413 . 1 1 77 77 ALA CA C 13 54.714 0.054 . 1 . . . . 77 Ala CA . 26614 1 414 . 1 1 77 77 ALA CB C 13 18.065 0.047 . 1 . . . . 77 Ala CB . 26614 1 415 . 1 1 77 77 ALA N N 15 121.296 0.000 . 1 . . . . 77 Ala N . 26614 1 416 . 1 1 78 78 ILE C C 13 178.330 0.055 . 1 . . . . 78 Ile C . 26614 1 417 . 1 1 78 78 ILE CA C 13 64.993 0.043 . 1 . . . . 78 Ile CA . 26614 1 418 . 1 1 78 78 ILE CB C 13 38.216 0.073 . 1 . . . . 78 Ile CB . 26614 1 419 . 1 1 78 78 ILE CG1 C 13 28.128 0.053 . 1 . . . . 78 Ile CG1 . 26614 1 420 . 1 1 78 78 ILE CG2 C 13 18.483 0.063 . 1 . . . . 78 Ile CG2 . 26614 1 421 . 1 1 78 78 ILE CD1 C 13 15.264 0.051 . 1 . . . . 78 Ile CD1 . 26614 1 422 . 1 1 78 78 ILE N N 15 119.973 0.071 . 1 . . . . 78 Ile N . 26614 1 423 . 1 1 79 79 ILE C C 13 180.003 0.081 . 1 . . . . 79 Ile C . 26614 1 424 . 1 1 79 79 ILE CA C 13 63.441 0.058 . 1 . . . . 79 Ile CA . 26614 1 425 . 1 1 79 79 ILE CB C 13 38.014 0.054 . 1 . . . . 79 Ile CB . 26614 1 426 . 1 1 79 79 ILE CG1 C 13 31.570 0.075 . 1 . . . . 79 Ile CG1 . 26614 1 427 . 1 1 79 79 ILE CG2 C 13 17.148 0.052 . 1 . . . . 79 Ile CG2 . 26614 1 428 . 1 1 79 79 ILE CD1 C 13 15.108 0.042 . 1 . . . . 79 Ile CD1 . 26614 1 429 . 1 1 79 79 ILE N N 15 116.819 0.149 . 1 . . . . 79 Ile N . 26614 1 430 . 1 1 80 80 GLN C C 13 177.091 0.072 . 1 . . . . 80 Gln C . 26614 1 431 . 1 1 80 80 GLN CA C 13 57.928 0.063 . 1 . . . . 80 Gln CA . 26614 1 432 . 1 1 80 80 GLN CB C 13 28.186 0.082 . 1 . . . . 80 Gln CB . 26614 1 433 . 1 1 80 80 GLN CG C 13 33.523 0.099 . 1 . . . . 80 Gln CG . 26614 1 434 . 1 1 80 80 GLN CD C 13 180.684 0.057 . 1 . . . . 80 Gln CD . 26614 1 435 . 1 1 80 80 GLN N N 15 119.839 0.159 . 1 . . . . 80 Gln N . 26614 1 436 . 1 1 81 81 ASN C C 13 175.977 0.046 . 1 . . . . 81 Asn C . 26614 1 437 . 1 1 81 81 ASN CA C 13 52.602 0.078 . 1 . . . . 81 Asn CA . 26614 1 438 . 1 1 81 81 ASN CB C 13 37.738 0.056 . 1 . . . . 81 Asn CB . 26614 1 439 . 1 1 81 81 ASN CG C 13 175.376 0.072 . 1 . . . . 81 Asn CG . 26614 1 440 . 1 1 81 81 ASN N N 15 115.312 0.031 . 1 . . . . 81 Asn N . 26614 1 441 . 1 1 82 82 PHE C C 13 175.213 0.076 . 1 . . . . 82 Phe C . 26614 1 442 . 1 1 82 82 PHE CA C 13 56.579 0.077 . 1 . . . . 82 Phe CA . 26614 1 443 . 1 1 82 82 PHE CB C 13 38.158 0.082 . 1 . . . . 82 Phe CB . 26614 1 444 . 1 1 82 82 PHE CG C 13 140.281 0.095 . 1 . . . . 82 Phe CG . 26614 1 445 . 1 1 82 82 PHE CD1 C 13 129.442 0.138 . 1 . . . . 82 Phe CD1 . 26614 1 446 . 1 1 82 82 PHE CD2 C 13 129.442 0.138 . 1 . . . . 82 Phe CD2 . 26614 1 447 . 1 1 82 82 PHE CE1 C 13 129.849 0.000 . 1 . . . . 82 Phe CE1 . 26614 1 448 . 1 1 82 82 PHE CE2 C 13 129.849 0.000 . 1 . . . . 82 Phe CE2 . 26614 1 449 . 1 1 82 82 PHE N N 15 118.299 0.024 . 1 . . . . 82 Phe N . 26614 1 450 . 1 1 83 83 ARG C C 13 181.446 0.061 . 1 . . . . 83 Arg C . 26614 1 451 . 1 1 83 83 ARG CA C 13 57.128 0.050 . 1 . . . . 83 Arg CA . 26614 1 452 . 1 1 83 83 ARG CB C 13 31.789 0.058 . 1 . . . . 83 Arg CB . 26614 1 453 . 1 1 83 83 ARG CG C 13 27.509 0.077 . 1 . . . . 83 Arg CG . 26614 1 454 . 1 1 83 83 ARG CD C 13 43.529 0.078 . 1 . . . . 83 Arg CD . 26614 1 455 . 1 1 83 83 ARG CZ C 13 159.562 0.036 . 1 . . . . 83 Arg CZ . 26614 1 456 . 1 1 83 83 ARG N N 15 117.266 0.032 . 1 . . . . 83 Arg N . 26614 1 stop_ save_