data_16445 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16445 _Entry.Title ; Backbone and side chain 1H, 13C, 15N chemical shift assignments for K2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-10 _Entry.Accession_date 2009-08-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'K2 dehydrin from Vitis riparia' _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.Entry_ID 1 Emma Findlater . E. . 16445 2 Graether Steffen . P. . 16445 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16445 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 16445 '15N chemical shifts' 43 16445 '1H chemical shifts' 285 16445 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 2 . . 2009-11-25 2009-08-10 update BMRB 'complete entry citation' 16445 1 . . 2009-11-16 2009-08-10 original author 'original release' 16445 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16445 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19842064 _Citation.Full_citation . _Citation.Title 'NMR assignments of the intrinsically disordered K(2) and YSK (2) dehydrins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 3 _Citation.Journal_issue 2 _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 273 _Citation.Page_last 275 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 Emma Findlater . E. . 16445 1 2 Steffen Graether . P. . 16445 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16445 _Assembly.ID 1 _Assembly.Name K2 _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 'K2 monomer' 1 $K2 A . yes native no no . . . 16445 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K2 _Entity.Sf_category entity _Entity.Sf_framecode K2 _Entity.Entry_ID 16445 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K2 _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 ; MKEKIKERIPGMGRKDEQKQ TSATSTPGQGQQQKGMMEKI KEKLPGAH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 '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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16450 . YSK2 . . . . . 100.00 130 100.00 100.00 1.07e-22 . . . . 16445 1 2 no DBJ BAM13716 . "dehydrin 1a [Vitis hybrid cultivar]" . . . . . 100.00 130 97.92 97.92 5.22e-22 . . . . 16445 1 3 no DBJ BAM13717 . "dehydrin 1a [Vitis flexuosa]" . . . . . 100.00 130 97.92 97.92 5.17e-22 . . . . 16445 1 4 no DBJ BAM13718 . "dehydrin 1b [Vitis labrusca x Vitis vinifera]" . . . . . 100.00 124 97.92 97.92 3.81e-22 . . . . 16445 1 5 no DBJ BAM13719 . "dehydrin 1b [Vitis hybrid cultivar]" . . . . . 100.00 124 97.92 97.92 3.81e-22 . . . . 16445 1 6 no GB AAF37268 . "dehydrin-like protein [Vitis riparia]" . . . . . 100.00 130 100.00 100.00 1.13e-22 . . . . 16445 1 7 no GB AAV36560 . "dehydrin [Vitis vinifera]" . . . . . 100.00 124 97.92 97.92 3.81e-22 . . . . 16445 1 8 no GB AAW58105 . "dehydrin 1a [Vitis riparia]" . . . . . 100.00 130 100.00 100.00 1.07e-22 . . . . 16445 1 9 no GB AAW58107 . "dehydrin 1b [Vitis vinifera]" . . . . . 100.00 124 97.92 97.92 3.81e-22 . . . . 16445 1 10 no GB AFG16849 . "dehydrin 1 [Vitis amurensis]" . . . . . 100.00 130 97.92 97.92 5.17e-22 . . . . 16445 1 11 no REF NP_001268221 . "dehydrin [Vitis vinifera]" . . . . . 100.00 124 97.92 97.92 3.81e-22 . . . . 16445 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16445 1 2 . LYS . 16445 1 3 . GLU . 16445 1 4 . LYS . 16445 1 5 . ILE . 16445 1 6 . LYS . 16445 1 7 . GLU . 16445 1 8 . ARG . 16445 1 9 . ILE . 16445 1 10 . PRO . 16445 1 11 . GLY . 16445 1 12 . MET . 16445 1 13 . GLY . 16445 1 14 . ARG . 16445 1 15 . LYS . 16445 1 16 . ASP . 16445 1 17 . GLU . 16445 1 18 . GLN . 16445 1 19 . LYS . 16445 1 20 . GLN . 16445 1 21 . THR . 16445 1 22 . SER . 16445 1 23 . ALA . 16445 1 24 . THR . 16445 1 25 . SER . 16445 1 26 . THR . 16445 1 27 . PRO . 16445 1 28 . GLY . 16445 1 29 . GLN . 16445 1 30 . GLY . 16445 1 31 . GLN . 16445 1 32 . GLN . 16445 1 33 . GLN . 16445 1 34 . LYS . 16445 1 35 . GLY . 16445 1 36 . MET . 16445 1 37 . MET . 16445 1 38 . GLU . 16445 1 39 . LYS . 16445 1 40 . ILE . 16445 1 41 . LYS . 16445 1 42 . GLU . 16445 1 43 . LYS . 16445 1 44 . LEU . 16445 1 45 . PRO . 16445 1 46 . GLY . 16445 1 47 . ALA . 16445 1 48 . HIS . 16445 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 16445 1 . LYS 2 2 16445 1 . GLU 3 3 16445 1 . LYS 4 4 16445 1 . ILE 5 5 16445 1 . LYS 6 6 16445 1 . GLU 7 7 16445 1 . ARG 8 8 16445 1 . ILE 9 9 16445 1 . PRO 10 10 16445 1 . GLY 11 11 16445 1 . MET 12 12 16445 1 . GLY 13 13 16445 1 . ARG 14 14 16445 1 . LYS 15 15 16445 1 . ASP 16 16 16445 1 . GLU 17 17 16445 1 . GLN 18 18 16445 1 . LYS 19 19 16445 1 . GLN 20 20 16445 1 . THR 21 21 16445 1 . SER 22 22 16445 1 . ALA 23 23 16445 1 . THR 24 24 16445 1 . SER 25 25 16445 1 . THR 26 26 16445 1 . PRO 27 27 16445 1 . GLY 28 28 16445 1 . GLN 29 29 16445 1 . GLY 30 30 16445 1 . GLN 31 31 16445 1 . GLN 32 32 16445 1 . GLN 33 33 16445 1 . LYS 34 34 16445 1 . GLY 35 35 16445 1 . MET 36 36 16445 1 . MET 37 37 16445 1 . GLU 38 38 16445 1 . LYS 39 39 16445 1 . ILE 40 40 16445 1 . LYS 41 41 16445 1 . GLU 42 42 16445 1 . LYS 43 43 16445 1 . LEU 44 44 16445 1 . PRO 45 45 16445 1 . GLY 46 46 16445 1 . ALA 47 47 16445 1 . HIS 48 48 16445 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 16445 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $K2 . 96939 organism . 'Vitis riparia' 'frost grape' . . Eukaryota Viridiplantae Vitis riparia . . . . . . . . . . . . . . . . . . . . . 16445 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 16445 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $K2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET22b . . . . . . 16445 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16445 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 K2 '[U-100% 13C; U-100% 15N]' . . 1 $K2 . . 1.0 . . mM . . . . 16445 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16445 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16445 1 4 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 16445 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 16445 _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 'ionic strength' 10 . mM 16445 1 pH 6.0 . pH 16445 1 pressure 1 . atm 16445 1 temperature 300 . K 16445 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16445 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16445 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16445 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 16445 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.0.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vim Wranken, et al.' . . 16445 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16445 2 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 16445 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16445 _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 . 600 . . . 16445 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 16445 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16445 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 16445 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16445 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16445 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16445 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 16445 _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 1H-15N HSQC' . . . 16445 1 2 '3D CBCA(CO)NH' . . . 16445 1 3 '3D HNCACB' . . . 16445 1 4 '3D HCCH-TOCSY' . . . 16445 1 5 '3D 1H-15N TOCSY' . . . 16445 1 6 '3D HNCO' . . . 16445 1 7 '3D HN(CA)CO' . . . 16445 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 LYS H H 1 8.410 0.003 . 1 . . . . 2 Lys H . 16445 1 2 . 1 1 2 2 LYS HA H 1 4.279 0.000 . 1 . . . . 2 Lys HA . 16445 1 3 . 1 1 2 2 LYS HB2 H 1 2.598 0.000 . 1 . . . . 2 Lys HB2 . 16445 1 4 . 1 1 2 2 LYS HB3 H 1 2.598 0.000 . 1 . . . . 2 Lys HB3 . 16445 1 5 . 1 1 2 2 LYS C C 13 176.265 0.000 . 1 . . . . 2 Lys C . 16445 1 6 . 1 1 2 2 LYS CA C 13 54.597 0.000 . 1 . . . . 2 Lys CA . 16445 1 7 . 1 1 2 2 LYS CB C 13 32.61 0.000 . 1 . . . . 2 Lys CB . 16445 1 8 . 1 1 2 2 LYS N N 15 121.086 0.113 . 1 . . . . 2 Lys N . 16445 1 9 . 1 1 3 3 GLU H H 1 8.293 0.003 . 1 . . . . 3 Glu H . 16445 1 10 . 1 1 3 3 GLU HA H 1 4.230 0.010 . 1 . . . . 3 Glu HA . 16445 1 11 . 1 1 3 3 GLU HB3 H 1 1.995 0.000 . 1 . . . . 3 Glu HB3 . 16445 1 12 . 1 1 3 3 GLU HG2 H 1 2.254 0.000 . 1 . . . . 3 Glu HG2 . 16445 1 13 . 1 1 3 3 GLU HG3 H 1 2.231 0.023 . 1 . . . . 3 Glu HG3 . 16445 1 14 . 1 1 3 3 GLU C C 13 176.255 0.313 . 1 . . . . 3 Glu C . 16445 1 15 . 1 1 3 3 GLU CA C 13 55.813 0.833 . 1 . . . . 3 Glu CA . 16445 1 16 . 1 1 3 3 GLU CB C 13 30.354 0.000 . 1 . . . . 3 Glu CB . 16445 1 17 . 1 1 3 3 GLU CG C 13 36.251 0.000 . 1 . . . . 3 Glu CG . 16445 1 18 . 1 1 3 3 GLU N N 15 121.415 0.156 . 1 . . . . 3 Glu N . 16445 1 19 . 1 1 4 4 LYS H H 1 8.261 0.002 . 1 . . . . 4 Lys H . 16445 1 20 . 1 1 4 4 LYS HA H 1 4.312 0.002 . 1 . . . . 4 Lys HA . 16445 1 21 . 1 1 4 4 LYS HB2 H 1 1.644 0.057 . 1 . . . . 4 Lys HB2 . 16445 1 22 . 1 1 4 4 LYS HB3 H 1 1.644 0.057 . 1 . . . . 4 Lys HB3 . 16445 1 23 . 1 1 4 4 LYS HD2 H 1 1.595 0.000 . 1 . . . . 4 Lys HD2 . 16445 1 24 . 1 1 4 4 LYS HD3 H 1 1.595 0.000 . 1 . . . . 4 Lys HD3 . 16445 1 25 . 1 1 4 4 LYS HE2 H 1 3.002 0.000 . 1 . . . . 4 Lys HE2 . 16445 1 26 . 1 1 4 4 LYS HE3 H 1 3.002 0.000 . 1 . . . . 4 Lys HE3 . 16445 1 27 . 1 1 4 4 LYS HG2 H 1 1.459 0.000 . 1 . . . . 4 Lys HG2 . 16445 1 28 . 1 1 4 4 LYS HG3 H 1 1.459 0.000 . 1 . . . . 4 Lys HG3 . 16445 1 29 . 1 1 4 4 LYS C C 13 176.330 0.384 . 1 . . . . 4 Lys C . 16445 1 30 . 1 1 4 4 LYS CA C 13 54.728 0.018 . 1 . . . . 4 Lys CA . 16445 1 31 . 1 1 4 4 LYS CB C 13 32.885 0.056 . 1 . . . . 4 Lys CB . 16445 1 32 . 1 1 4 4 LYS N N 15 122.276 0.069 . 1 . . . . 4 Lys N . 16445 1 33 . 1 1 5 5 ILE H H 1 8.081 0.002 . 1 . . . . 5 Ile H . 16445 1 34 . 1 1 5 5 ILE HA H 1 4.105 0.010 . 1 . . . . 5 Ile HA . 16445 1 35 . 1 1 5 5 ILE HB H 1 1.864 0.003 . 1 . . . . 5 Ile HB . 16445 1 36 . 1 1 5 5 ILE HD11 H 1 0.867 0.010 . 1 . . . . 5 Ile HD11 . 16445 1 37 . 1 1 5 5 ILE HD12 H 1 0.867 0.010 . 1 . . . . 5 Ile HD12 . 16445 1 38 . 1 1 5 5 ILE HD13 H 1 0.867 0.010 . 1 . . . . 5 Ile HD13 . 16445 1 39 . 1 1 5 5 ILE HG13 H 1 1.168 0.018 . 1 . . . . 5 Ile HG13 . 16445 1 40 . 1 1 5 5 ILE HG21 H 1 0.934 0.000 . 1 . . . . 5 Ile HG21 . 16445 1 41 . 1 1 5 5 ILE HG22 H 1 0.934 0.000 . 1 . . . . 5 Ile HG22 . 16445 1 42 . 1 1 5 5 ILE HG23 H 1 0.934 0.000 . 1 . . . . 5 Ile HG23 . 16445 1 43 . 1 1 5 5 ILE C C 13 176.334 0.000 . 1 . . . . 5 Ile C . 16445 1 44 . 1 1 5 5 ILE CA C 13 61.639 0.029 . 1 . . . . 5 Ile CA . 16445 1 45 . 1 1 5 5 ILE CB C 13 38.609 0.000 . 1 . . . . 5 Ile CB . 16445 1 46 . 1 1 5 5 ILE CD1 C 13 12.735 0.000 . 1 . . . . 5 Ile CD1 . 16445 1 47 . 1 1 5 5 ILE CG1 C 13 26.797 0.000 . 1 . . . . 5 Ile CG1 . 16445 1 48 . 1 1 5 5 ILE CG2 C 13 17.422 0.000 . 1 . . . . 5 Ile CG2 . 16445 1 49 . 1 1 5 5 ILE N N 15 121.960 0.063 . 1 . . . . 5 Ile N . 16445 1 50 . 1 1 6 6 LYS H H 1 8.303 0.003 . 1 . . . . 6 Lys H . 16445 1 51 . 1 1 6 6 LYS HA H 1 4.274 0.000 . 1 . . . . 6 Lys HA . 16445 1 52 . 1 1 6 6 LYS HB2 H 1 1.671 0.010 . 1 . . . . 6 Lys HB2 . 16445 1 53 . 1 1 6 6 LYS HB3 H 1 1.671 0.010 . 1 . . . . 6 Lys HB3 . 16445 1 54 . 1 1 6 6 LYS HD2 H 1 1.814 0.000 . 1 . . . . 6 Lys HD2 . 16445 1 55 . 1 1 6 6 LYS HD3 H 1 1.814 0.000 . 1 . . . . 6 Lys HD3 . 16445 1 56 . 1 1 6 6 LYS HE2 H 1 2.997 0.000 . 1 . . . . 6 Lys HE2 . 16445 1 57 . 1 1 6 6 LYS HE3 H 1 2.984 0.013 . 1 . . . . 6 Lys HE3 . 16445 1 58 . 1 1 6 6 LYS HG2 H 1 1.427 0.000 . 1 . . . . 6 Lys HG2 . 16445 1 59 . 1 1 6 6 LYS HG3 H 1 1.427 0.000 . 1 . . . . 6 Lys HG3 . 16445 1 60 . 1 1 6 6 LYS C C 13 176.436 0.000 . 1 . . . . 6 Lys C . 16445 1 61 . 1 1 6 6 LYS CA C 13 56.658 0.007 . 1 . . . . 6 Lys CA . 16445 1 62 . 1 1 6 6 LYS CB C 13 32.974 0.017 . 1 . . . . 6 Lys CB . 16445 1 63 . 1 1 6 6 LYS CE C 13 42.493 0.000 . 1 . . . . 6 Lys CE . 16445 1 64 . 1 1 6 6 LYS N N 15 125.284 0.086 . 1 . . . . 6 Lys N . 16445 1 65 . 1 1 7 7 GLU H H 1 8.398 0.003 . 1 . . . . 7 Glu H . 16445 1 66 . 1 1 7 7 GLU HA H 1 4.387 0.000 . 1 . . . . 7 Glu HA . 16445 1 67 . 1 1 7 7 GLU HB2 H 1 1.979 0.023 . 1 . . . . 7 Glu HB2 . 16445 1 68 . 1 1 7 7 GLU HB3 H 1 1.979 0.023 . 1 . . . . 7 Glu HB3 . 16445 1 69 . 1 1 7 7 GLU HG2 H 1 2.365 0.002 . 1 . . . . 7 Glu HG2 . 16445 1 70 . 1 1 7 7 GLU HG3 H 1 2.365 0.002 . 1 . . . . 7 Glu HG3 . 16445 1 71 . 1 1 7 7 GLU C C 13 176.058 0.033 . 1 . . . . 7 Glu C . 16445 1 72 . 1 1 7 7 GLU CA C 13 56.251 0.000 . 1 . . . . 7 Glu CA . 16445 1 73 . 1 1 7 7 GLU CB C 13 29.285 0.031 . 1 . . . . 7 Glu CB . 16445 1 74 . 1 1 7 7 GLU CG C 13 40.008 0.000 . 1 . . . . 7 Glu CG . 16445 1 75 . 1 1 7 7 GLU N N 15 121.218 0.216 . 1 . . . . 7 Glu N . 16445 1 76 . 1 1 8 8 ARG H H 1 8.412 0.005 . 1 . . . . 8 Arg H . 16445 1 77 . 1 1 8 8 ARG HA H 1 4.295 0.014 . 1 . . . . 8 Arg HA . 16445 1 78 . 1 1 8 8 ARG HB3 H 1 1.705 0.020 . 1 . . . . 8 Arg HB3 . 16445 1 79 . 1 1 8 8 ARG HD2 H 1 3.204 0.006 . 1 . . . . 8 Arg HD2 . 16445 1 80 . 1 1 8 8 ARG HD3 H 1 3.204 0.006 . 1 . . . . 8 Arg HD3 . 16445 1 81 . 1 1 8 8 ARG HG2 H 1 1.628 0.001 . 1 . . . . 8 Arg HG2 . 16445 1 82 . 1 1 8 8 ARG HG3 H 1 1.628 0.001 . 1 . . . . 8 Arg HG3 . 16445 1 83 . 1 1 8 8 ARG C C 13 175.898 0.003 . 1 . . . . 8 Arg C . 16445 1 84 . 1 1 8 8 ARG CA C 13 56.202 0.118 . 1 . . . . 8 Arg CA . 16445 1 85 . 1 1 8 8 ARG CB C 13 30.723 0.027 . 1 . . . . 8 Arg CB . 16445 1 86 . 1 1 8 8 ARG CD C 13 42.735 0.000 . 1 . . . . 8 Arg CD . 16445 1 87 . 1 1 8 8 ARG CG C 13 27.321 0.000 . 1 . . . . 8 Arg CG . 16445 1 88 . 1 1 8 8 ARG N N 15 122.822 0.061 . 1 . . . . 8 Arg N . 16445 1 89 . 1 1 9 9 ILE H H 1 8.209 0.001 . 1 . . . . 9 Ile H . 16445 1 90 . 1 1 9 9 ILE HA H 1 4.460 0.013 . 1 . . . . 9 Ile HA . 16445 1 91 . 1 1 9 9 ILE HB H 1 1.872 0.009 . 1 . . . . 9 Ile HB . 16445 1 92 . 1 1 9 9 ILE HD11 H 1 0.861 0.000 . 1 . . . . 9 Ile HD11 . 16445 1 93 . 1 1 9 9 ILE HD12 H 1 0.861 0.000 . 1 . . . . 9 Ile HD12 . 16445 1 94 . 1 1 9 9 ILE HD13 H 1 0.861 0.000 . 1 . . . . 9 Ile HD13 . 16445 1 95 . 1 1 9 9 ILE HG21 H 1 0.931 0.011 . 1 . . . . 9 Ile HG21 . 16445 1 96 . 1 1 9 9 ILE HG22 H 1 0.931 0.011 . 1 . . . . 9 Ile HG22 . 16445 1 97 . 1 1 9 9 ILE HG23 H 1 0.931 0.011 . 1 . . . . 9 Ile HG23 . 16445 1 98 . 1 1 9 9 ILE C C 13 174.578 0.000 . 1 . . . . 9 Ile C . 16445 1 99 . 1 1 9 9 ILE CA C 13 58.628 0.014 . 1 . . . . 9 Ile CA . 16445 1 100 . 1 1 9 9 ILE CB C 13 38.733 0.018 . 1 . . . . 9 Ile CB . 16445 1 101 . 1 1 9 9 ILE CD1 C 13 12.735 0.000 . 1 . . . . 9 Ile CD1 . 16445 1 102 . 1 1 9 9 ILE CG1 C 13 26.963 0.000 . 1 . . . . 9 Ile CG1 . 16445 1 103 . 1 1 9 9 ILE CG2 C 13 16.735 0.000 . 1 . . . . 9 Ile CG2 . 16445 1 104 . 1 1 9 9 ILE N N 15 124.048 0.073 . 1 . . . . 9 Ile N . 16445 1 105 . 1 1 10 10 PRO HA H 1 4.344 0.003 . 1 . . . . 10 Pro HA . 16445 1 106 . 1 1 10 10 PRO HB2 H 1 2.301 0.000 . 2 . . . . 10 Pro HB2 . 16445 1 107 . 1 1 10 10 PRO HB3 H 1 1.932 0.000 . 2 . . . . 10 Pro HB3 . 16445 1 108 . 1 1 10 10 PRO C C 13 177.598 0.000 . 1 . . . . 10 Pro C . 16445 1 109 . 1 1 10 10 PRO CA C 13 63.991 0.079 . 1 . . . . 10 Pro CA . 16445 1 110 . 1 1 10 10 PRO CB C 13 32.313 0.000 . 1 . . . . 10 Pro CB . 16445 1 111 . 1 1 11 11 GLY H H 1 8.508 0.002 . 1 . . . . 11 Gly H . 16445 1 112 . 1 1 11 11 GLY HA2 H 1 3.959 0.000 . 1 . . . . 11 Gly HA2 . 16445 1 113 . 1 1 11 11 GLY HA3 H 1 3.959 0.000 . 1 . . . . 11 Gly HA3 . 16445 1 114 . 1 1 11 11 GLY C C 13 174.384 0.000 . 1 . . . . 11 Gly C . 16445 1 115 . 1 1 11 11 GLY CA C 13 45.445 0.013 . 1 . . . . 11 Gly CA . 16445 1 116 . 1 1 11 11 GLY N N 15 109.622 0.073 . 1 . . . . 11 Gly N . 16445 1 117 . 1 1 12 12 MET H H 1 8.184 0.004 . 1 . . . . 12 Met H . 16445 1 118 . 1 1 12 12 MET HA H 1 4.490 0.015 . 1 . . . . 12 Met HA . 16445 1 119 . 1 1 12 12 MET HB2 H 1 2.071 0.022 . 1 . . . . 12 Met HB2 . 16445 1 120 . 1 1 12 12 MET HB3 H 1 2.071 0.025 . 1 . . . . 12 Met HB3 . 16445 1 121 . 1 1 12 12 MET HG2 H 1 2.602 0.016 . 1 . . . . 12 Met HG2 . 16445 1 122 . 1 1 12 12 MET HG3 H 1 2.602 0.016 . 1 . . . . 12 Met HG3 . 16445 1 123 . 1 1 12 12 MET C C 13 176.802 0.018 . 1 . . . . 12 Met C . 16445 1 124 . 1 1 12 12 MET CA C 13 55.973 0.017 . 1 . . . . 12 Met CA . 16445 1 125 . 1 1 12 12 MET CB C 13 32.864 0.026 . 1 . . . . 12 Met CB . 16445 1 126 . 1 1 12 12 MET CG C 13 32.259 0.000 . 1 . . . . 12 Met CG . 16445 1 127 . 1 1 12 12 MET N N 15 119.718 0.112 . 1 . . . . 12 Met N . 16445 1 128 . 1 1 13 13 GLY H H 1 8.532 0.003 . 1 . . . . 13 Gly H . 16445 1 129 . 1 1 13 13 GLY HA2 H 1 3.969 0.000 . 1 . . . . 13 Gly HA2 . 16445 1 130 . 1 1 13 13 GLY HA3 H 1 3.969 0.000 . 1 . . . . 13 Gly HA3 . 16445 1 131 . 1 1 13 13 GLY C C 13 173.986 0.005 . 1 . . . . 13 Gly C . 16445 1 132 . 1 1 13 13 GLY CA C 13 45.477 0.000 . 1 . . . . 13 Gly CA . 16445 1 133 . 1 1 13 13 GLY N N 15 110.300 0.076 . 1 . . . . 13 Gly N . 16445 1 134 . 1 1 14 14 ARG H H 1 8.219 0.003 . 1 . . . . 14 Arg H . 16445 1 135 . 1 1 14 14 ARG HA H 1 4.316 0.003 . 1 . . . . 14 Arg HA . 16445 1 136 . 1 1 14 14 ARG HB2 H 1 1.747 0.004 . 1 . . . . 14 Arg HB2 . 16445 1 137 . 1 1 14 14 ARG HB3 H 1 1.747 0.004 . 1 . . . . 14 Arg HB3 . 16445 1 138 . 1 1 14 14 ARG HD2 H 1 3.212 0.012 . 1 . . . . 14 Arg HD2 . 16445 1 139 . 1 1 14 14 ARG HD3 H 1 3.212 0.012 . 1 . . . . 14 Arg HD3 . 16445 1 140 . 1 1 14 14 ARG HG2 H 1 1.802 0.009 . 1 . . . . 14 Arg HG2 . 16445 1 141 . 1 1 14 14 ARG HG3 H 1 1.802 0.009 . 1 . . . . 14 Arg HG3 . 16445 1 142 . 1 1 14 14 ARG C C 13 176.610 0.000 . 1 . . . . 14 Arg C . 16445 1 143 . 1 1 14 14 ARG CA C 13 56.329 0.027 . 1 . . . . 14 Arg CA . 16445 1 144 . 1 1 14 14 ARG CB C 13 31.051 0.018 . 1 . . . . 14 Arg CB . 16445 1 145 . 1 1 14 14 ARG CD C 13 43.493 0.000 . 1 . . . . 14 Arg CD . 16445 1 146 . 1 1 14 14 ARG CG C 13 31.321 0.000 . 1 . . . . 14 Arg CG . 16445 1 147 . 1 1 14 14 ARG N N 15 120.794 0.086 . 1 . . . . 14 Arg N . 16445 1 148 . 1 1 15 15 LYS H H 1 8.502 0.003 . 1 . . . . 15 Lys H . 16445 1 149 . 1 1 15 15 LYS HA H 1 4.311 0.017 . 1 . . . . 15 Lys HA . 16445 1 150 . 1 1 15 15 LYS HB2 H 1 1.818 0.002 . 1 . . . . 15 Lys HB2 . 16445 1 151 . 1 1 15 15 LYS HB3 H 1 1.818 0.002 . 1 . . . . 15 Lys HB3 . 16445 1 152 . 1 1 15 15 LYS HD2 H 1 1.750 0.007 . 1 . . . . 15 Lys HD2 . 16445 1 153 . 1 1 15 15 LYS HD3 H 1 1.755 0.009 . 1 . . . . 15 Lys HD3 . 16445 1 154 . 1 1 15 15 LYS HE2 H 1 3.003 0.008 . 1 . . . . 15 Lys HE2 . 16445 1 155 . 1 1 15 15 LYS HE3 H 1 3.003 0.008 . 1 . . . . 15 Lys HE3 . 16445 1 156 . 1 1 15 15 LYS HG2 H 1 1.419 0.010 . 1 . . . . 15 Lys HG2 . 16445 1 157 . 1 1 15 15 LYS HG3 H 1 1.426 0.000 . 1 . . . . 15 Lys HG3 . 16445 1 158 . 1 1 15 15 LYS C C 13 176.366 0.000 . 1 . . . . 15 Lys C . 16445 1 159 . 1 1 15 15 LYS CA C 13 56.753 0.014 . 1 . . . . 15 Lys CA . 16445 1 160 . 1 1 15 15 LYS CB C 13 33.001 0.000 . 1 . . . . 15 Lys CB . 16445 1 161 . 1 1 15 15 LYS CE C 13 42.079 0.000 . 1 . . . . 15 Lys CE . 16445 1 162 . 1 1 15 15 LYS CG C 13 24.876 0.000 . 1 . . . . 15 Lys CG . 16445 1 163 . 1 1 15 15 LYS N N 15 123.046 0.069 . 1 . . . . 15 Lys N . 16445 1 164 . 1 1 17 17 GLU H H 1 8.290 0.002 . 1 . . . . 17 Glu H . 16445 1 165 . 1 1 17 17 GLU HA H 1 4.214 0.024 . 1 . . . . 17 Glu HA . 16445 1 166 . 1 1 17 17 GLU HB3 H 1 1.904 0.016 . 1 . . . . 17 Glu HB3 . 16445 1 167 . 1 1 17 17 GLU C C 13 176.137 0.017 . 1 . . . . 17 Glu C . 16445 1 168 . 1 1 17 17 GLU CA C 13 56.573 0.071 . 1 . . . . 17 Glu CA . 16445 1 169 . 1 1 17 17 GLU CB C 13 30.537 0.003 . 1 . . . . 17 Glu CB . 16445 1 170 . 1 1 17 17 GLU N N 15 122.246 0.079 . 1 . . . . 17 Glu N . 16445 1 171 . 1 1 18 18 GLN H H 1 8.573 0.003 . 1 . . . . 18 Gln H . 16445 1 172 . 1 1 18 18 GLN HA H 1 4.271 0.014 . 1 . . . . 18 Gln HA . 16445 1 173 . 1 1 18 18 GLN HB2 H 1 1.968 0.022 . 1 . . . . 18 Gln HB2 . 16445 1 174 . 1 1 18 18 GLN HB3 H 1 1.968 0.022 . 1 . . . . 18 Gln HB3 . 16445 1 175 . 1 1 18 18 GLN HG2 H 1 2.263 0.013 . 1 . . . . 18 Gln HG2 . 16445 1 176 . 1 1 18 18 GLN HG3 H 1 2.263 0.013 . 1 . . . . 18 Gln HG3 . 16445 1 177 . 1 1 18 18 GLN C C 13 176.225 0.000 . 1 . . . . 18 Gln C . 16445 1 178 . 1 1 18 18 GLN CA C 13 56.807 0.017 . 1 . . . . 18 Gln CA . 16445 1 179 . 1 1 18 18 GLN CB C 13 30.388 0.018 . 1 . . . . 18 Gln CB . 16445 1 180 . 1 1 18 18 GLN CG C 13 35.708 0.000 . 1 . . . . 18 Gln CG . 16445 1 181 . 1 1 18 18 GLN N N 15 123.179 0.072 . 1 . . . . 18 Gln N . 16445 1 182 . 1 1 19 19 LYS H H 1 8.451 0.003 . 1 . . . . 19 Lys H . 16445 1 183 . 1 1 19 19 LYS HA H 1 4.261 0.016 . 1 . . . . 19 Lys HA . 16445 1 184 . 1 1 19 19 LYS HB2 H 1 1.767 0.027 . 1 . . . . 19 Lys HB2 . 16445 1 185 . 1 1 19 19 LYS HB3 H 1 1.767 0.027 . 1 . . . . 19 Lys HB3 . 16445 1 186 . 1 1 19 19 LYS HD2 H 1 1.668 0.022 . 1 . . . . 19 Lys HD2 . 16445 1 187 . 1 1 19 19 LYS HD3 H 1 1.668 0.022 . 1 . . . . 19 Lys HD3 . 16445 1 188 . 1 1 19 19 LYS HE2 H 1 2.994 0.007 . 1 . . . . 19 Lys HE2 . 16445 1 189 . 1 1 19 19 LYS HE3 H 1 2.994 0.007 . 1 . . . . 19 Lys HE3 . 16445 1 190 . 1 1 19 19 LYS HG2 H 1 1.417 0.007 . 1 . . . . 19 Lys HG2 . 16445 1 191 . 1 1 19 19 LYS HG3 H 1 1.417 0.007 . 1 . . . . 19 Lys HG3 . 16445 1 192 . 1 1 19 19 LYS C C 13 176.464 0.000 . 1 . . . . 19 Lys C . 16445 1 193 . 1 1 19 19 LYS CA C 13 56.509 0.018 . 1 . . . . 19 Lys CA . 16445 1 194 . 1 1 19 19 LYS CB C 13 32.974 0.032 . 1 . . . . 19 Lys CB . 16445 1 195 . 1 1 19 19 LYS CE C 13 42.422 0.000 . 1 . . . . 19 Lys CE . 16445 1 196 . 1 1 19 19 LYS CG C 13 25.462 0.000 . 1 . . . . 19 Lys CG . 16445 1 197 . 1 1 19 19 LYS N N 15 123.312 0.063 . 1 . . . . 19 Lys N . 16445 1 198 . 1 1 20 20 GLN H H 1 8.468 0.001 . 1 . . . . 20 Gln H . 16445 1 199 . 1 1 20 20 GLN HA H 1 4.344 0.002 . 1 . . . . 20 Gln HA . 16445 1 200 . 1 1 20 20 GLN HB3 H 1 1.991 0.005 . 1 . . . . 20 Gln HB3 . 16445 1 201 . 1 1 20 20 GLN HG3 H 1 2.362 0.028 . 1 . . . . 20 Gln HG3 . 16445 1 202 . 1 1 20 20 GLN C C 13 176.248 0.000 . 1 . . . . 20 Gln C . 16445 1 203 . 1 1 20 20 GLN CA C 13 56.218 0.000 . 1 . . . . 20 Gln CA . 16445 1 204 . 1 1 20 20 GLN CB C 13 29.442 0.018 . 1 . . . . 20 Gln CB . 16445 1 205 . 1 1 20 20 GLN CG C 13 33.321 0.000 . 1 . . . . 20 Gln CG . 16445 1 206 . 1 1 20 20 GLN N N 15 121.813 0.086 . 1 . . . . 20 Gln N . 16445 1 207 . 1 1 21 21 THR H H 1 8.277 0.004 . 1 . . . . 21 Thr H . 16445 1 208 . 1 1 21 21 THR HA H 1 4.386 0.012 . 1 . . . . 21 Thr HA . 16445 1 209 . 1 1 21 21 THR HB H 1 4.254 0.016 . 1 . . . . 21 Thr HB . 16445 1 210 . 1 1 21 21 THR HG21 H 1 1.195 0.028 . 1 . . . . 21 Thr HG21 . 16445 1 211 . 1 1 21 21 THR HG22 H 1 1.195 0.028 . 1 . . . . 21 Thr HG22 . 16445 1 212 . 1 1 21 21 THR HG23 H 1 1.195 0.028 . 1 . . . . 21 Thr HG23 . 16445 1 213 . 1 1 21 21 THR C C 13 174.555 0.000 . 1 . . . . 21 Thr C . 16445 1 214 . 1 1 21 21 THR CA C 13 61.970 0.019 . 1 . . . . 21 Thr CA . 16445 1 215 . 1 1 21 21 THR CB C 13 69.995 0.041 . 1 . . . . 21 Thr CB . 16445 1 216 . 1 1 21 21 THR CG2 C 13 21.907 0.000 . 1 . . . . 21 Thr CG2 . 16445 1 217 . 1 1 21 21 THR N N 15 115.670 0.103 . 1 . . . . 21 Thr N . 16445 1 218 . 1 1 22 22 SER H H 1 8.358 0.002 . 1 . . . . 22 Ser H . 16445 1 219 . 1 1 22 22 SER HA H 1 4.490 0.012 . 1 . . . . 22 Ser HA . 16445 1 220 . 1 1 22 22 SER HB3 H 1 3.888 0.012 . 1 . . . . 22 Ser HB3 . 16445 1 221 . 1 1 22 22 SER C C 13 174.320 0.000 . 1 . . . . 22 Ser C . 16445 1 222 . 1 1 22 22 SER CA C 13 58.387 0.020 . 1 . . . . 22 Ser CA . 16445 1 223 . 1 1 22 22 SER CB C 13 64.050 0.029 . 1 . . . . 22 Ser CB . 16445 1 224 . 1 1 22 22 SER N N 15 118.036 0.081 . 1 . . . . 22 Ser N . 16445 1 225 . 1 1 23 23 ALA H H 1 8.417 0.005 . 1 . . . . 23 Ala H . 16445 1 226 . 1 1 23 23 ALA HA H 1 4.384 0.037 . 1 . . . . 23 Ala HA . 16445 1 227 . 1 1 23 23 ALA HB1 H 1 1.420 0.010 . 1 . . . . 23 Ala HB1 . 16445 1 228 . 1 1 23 23 ALA HB2 H 1 1.420 0.010 . 1 . . . . 23 Ala HB2 . 16445 1 229 . 1 1 23 23 ALA HB3 H 1 1.420 0.010 . 1 . . . . 23 Ala HB3 . 16445 1 230 . 1 1 23 23 ALA C C 13 177.937 0.000 . 1 . . . . 23 Ala C . 16445 1 231 . 1 1 23 23 ALA CA C 13 52.825 0.017 . 1 . . . . 23 Ala CA . 16445 1 232 . 1 1 23 23 ALA CB C 13 19.237 0.019 . 1 . . . . 23 Ala CB . 16445 1 233 . 1 1 23 23 ALA N N 15 126.195 0.097 . 1 . . . . 23 Ala N . 16445 1 234 . 1 1 24 24 THR H H 1 8.115 0.003 . 1 . . . . 24 Thr H . 16445 1 235 . 1 1 24 24 THR HA H 1 4.394 0.021 . 1 . . . . 24 Thr HA . 16445 1 236 . 1 1 24 24 THR HB H 1 4.279 0.012 . 1 . . . . 24 Thr HB . 16445 1 237 . 1 1 24 24 THR HG21 H 1 1.201 0.005 . 1 . . . . 24 Thr HG21 . 16445 1 238 . 1 1 24 24 THR HG22 H 1 1.201 0.005 . 1 . . . . 24 Thr HG22 . 16445 1 239 . 1 1 24 24 THR HG23 H 1 1.201 0.005 . 1 . . . . 24 Thr HG23 . 16445 1 240 . 1 1 24 24 THR C C 13 174.540 0.000 . 1 . . . . 24 Thr C . 16445 1 241 . 1 1 24 24 THR CA C 13 61.857 0.020 . 1 . . . . 24 Thr CA . 16445 1 242 . 1 1 24 24 THR CB C 13 69.887 0.036 . 1 . . . . 24 Thr CB . 16445 1 243 . 1 1 24 24 THR CG2 C 13 21.907 0.000 . 1 . . . . 24 Thr CG2 . 16445 1 244 . 1 1 24 24 THR N N 15 112.620 0.055 . 1 . . . . 24 Thr N . 16445 1 245 . 1 1 25 25 SER H H 1 8.259 0.011 . 1 . . . . 25 Ser H . 16445 1 246 . 1 1 25 25 SER HA H 1 4.611 0.000 . 1 . . . . 25 Ser HA . 16445 1 247 . 1 1 25 25 SER HB3 H 1 3.896 0.000 . 1 . . . . 25 Ser HB3 . 16445 1 248 . 1 1 25 25 SER C C 13 172.968 0.000 . 1 . . . . 25 Ser C . 16445 1 249 . 1 1 25 25 SER CA C 13 58.306 0.009 . 1 . . . . 25 Ser CA . 16445 1 250 . 1 1 25 25 SER CB C 13 64.094 0.037 . 1 . . . . 25 Ser CB . 16445 1 251 . 1 1 25 25 SER N N 15 118.211 0.112 . 1 . . . . 25 Ser N . 16445 1 252 . 1 1 26 26 THR H H 1 8.248 0.003 . 1 . . . . 26 Thr H . 16445 1 253 . 1 1 26 26 THR HA H 1 4.622 0.015 . 1 . . . . 26 Thr HA . 16445 1 254 . 1 1 26 26 THR HB H 1 4.144 0.006 . 1 . . . . 26 Thr HB . 16445 1 255 . 1 1 26 26 THR HG21 H 1 1.214 0.010 . 1 . . . . 26 Thr HG21 . 16445 1 256 . 1 1 26 26 THR HG22 H 1 1.214 0.010 . 1 . . . . 26 Thr HG22 . 16445 1 257 . 1 1 26 26 THR HG23 H 1 1.214 0.010 . 1 . . . . 26 Thr HG23 . 16445 1 258 . 1 1 26 26 THR C C 13 172.913 0.000 . 1 . . . . 26 Thr C . 16445 1 259 . 1 1 26 26 THR CA C 13 59.992 0.017 . 1 . . . . 26 Thr CA . 16445 1 260 . 1 1 26 26 THR CB C 13 69.942 0.018 . 1 . . . . 26 Thr CB . 16445 1 261 . 1 1 26 26 THR CG2 C 13 20.079 0.000 . 1 . . . . 26 Thr CG2 . 16445 1 262 . 1 1 26 26 THR N N 15 118.276 0.072 . 1 . . . . 26 Thr N . 16445 1 263 . 1 1 27 27 PRO HA H 1 4.320 0.005 . 1 . . . . 27 Pro HA . 16445 1 264 . 1 1 27 27 PRO HB2 H 1 2.365 0.003 . 1 . . . . 27 Pro HB2 . 16445 1 265 . 1 1 27 27 PRO HB3 H 1 2.365 0.003 . 1 . . . . 27 Pro HB3 . 16445 1 266 . 1 1 27 27 PRO C C 13 177.593 0.000 . 1 . . . . 27 Pro C . 16445 1 267 . 1 1 27 27 PRO CA C 13 63.742 0.017 . 1 . . . . 27 Pro CA . 16445 1 268 . 1 1 27 27 PRO CB C 13 32.126 0.021 . 1 . . . . 27 Pro CB . 16445 1 269 . 1 1 28 28 GLY H H 1 8.508 0.003 . 1 . . . . 28 Gly H . 16445 1 270 . 1 1 28 28 GLY HA2 H 1 3.960 0.000 . 1 . . . . 28 Gly HA2 . 16445 1 271 . 1 1 28 28 GLY HA3 H 1 3.960 0.000 . 1 . . . . 28 Gly HA3 . 16445 1 272 . 1 1 28 28 GLY C C 13 174.342 0.000 . 1 . . . . 28 Gly C . 16445 1 273 . 1 1 28 28 GLY CA C 13 45.415 0.012 . 1 . . . . 28 Gly CA . 16445 1 274 . 1 1 28 28 GLY N N 15 109.497 0.100 . 1 . . . . 28 Gly N . 16445 1 275 . 1 1 29 29 GLN H H 1 8.210 0.003 . 1 . . . . 29 Gln H . 16445 1 276 . 1 1 29 29 GLN HA H 1 4.342 0.030 . 1 . . . . 29 Gln HA . 16445 1 277 . 1 1 29 29 GLN HB2 H 1 1.997 0.006 . 1 . . . . 29 Gln HB2 . 16445 1 278 . 1 1 29 29 GLN HB3 H 1 1.997 0.006 . 1 . . . . 29 Gln HB3 . 16445 1 279 . 1 1 29 29 GLN HG2 H 1 2.370 0.002 . 1 . . . . 29 Gln HG2 . 16445 1 280 . 1 1 29 29 GLN HG3 H 1 2.370 0.002 . 1 . . . . 29 Gln HG3 . 16445 1 281 . 1 1 29 29 GLN C C 13 176.712 0.000 . 1 . . . . 29 Gln C . 16445 1 282 . 1 1 29 29 GLN CA C 13 56.253 0.017 . 1 . . . . 29 Gln CA . 16445 1 283 . 1 1 29 29 GLN CB C 13 29.489 0.020 . 1 . . . . 29 Gln CB . 16445 1 284 . 1 1 29 29 GLN CG C 13 33.079 0.000 . 1 . . . . 29 Gln CG . 16445 1 285 . 1 1 29 29 GLN N N 15 119.789 0.084 . 1 . . . . 29 Gln N . 16445 1 286 . 1 1 30 30 GLY H H 1 8.539 0.002 . 1 . . . . 30 Gly H . 16445 1 287 . 1 1 30 30 GLY HA2 H 1 3.973 0.000 . 1 . . . . 30 Gly HA2 . 16445 1 288 . 1 1 30 30 GLY HA3 H 1 3.973 0.000 . 1 . . . . 30 Gly HA3 . 16445 1 289 . 1 1 30 30 GLY C C 13 174.322 0.000 . 1 . . . . 30 Gly C . 16445 1 290 . 1 1 30 30 GLY CA C 13 45.471 0.020 . 1 . . . . 30 Gly CA . 16445 1 291 . 1 1 30 30 GLY N N 15 110.121 0.099 . 1 . . . . 30 Gly N . 16445 1 292 . 1 1 31 31 GLN H H 1 8.274 0.002 . 1 . . . . 31 Gln H . 16445 1 293 . 1 1 31 31 GLN HA H 1 4.326 0.012 . 1 . . . . 31 Gln HA . 16445 1 294 . 1 1 31 31 GLN HB3 H 1 2.009 0.000 . 1 . . . . 31 Gln HB3 . 16445 1 295 . 1 1 31 31 GLN HG2 H 1 2.364 0.000 . 1 . . . . 31 Gln HG2 . 16445 1 296 . 1 1 31 31 GLN HG3 H 1 2.364 0.000 . 1 . . . . 31 Gln HG3 . 16445 1 297 . 1 1 31 31 GLN C C 13 176.271 0.000 . 1 . . . . 31 Gln C . 16445 1 298 . 1 1 31 31 GLN CA C 13 56.220 0.018 . 1 . . . . 31 Gln CA . 16445 1 299 . 1 1 31 31 GLN CB C 13 29.416 0.007 . 1 . . . . 31 Gln CB . 16445 1 300 . 1 1 31 31 GLN CG C 13 33.321 0.000 . 1 . . . . 31 Gln CG . 16445 1 301 . 1 1 31 31 GLN N N 15 119.787 0.075 . 1 . . . . 31 Gln N . 16445 1 302 . 1 1 32 32 GLN H H 1 8.478 0.002 . 1 . . . . 32 Gln H . 16445 1 303 . 1 1 32 32 GLN HA H 1 4.314 0.002 . 1 . . . . 32 Gln HA . 16445 1 304 . 1 1 32 32 GLN HB2 H 1 1.970 0.000 . 1 . . . . 32 Gln HB2 . 16445 1 305 . 1 1 32 32 GLN HB3 H 1 1.970 0.000 . 1 . . . . 32 Gln HB3 . 16445 1 306 . 1 1 32 32 GLN HG2 H 1 2.358 0.015 . 1 . . . . 32 Gln HG2 . 16445 1 307 . 1 1 32 32 GLN HG3 H 1 2.369 0.001 . 1 . . . . 32 Gln HG3 . 16445 1 308 . 1 1 32 32 GLN C C 13 176.100 0.000 . 1 . . . . 32 Gln C . 16445 1 309 . 1 1 32 32 GLN CA C 13 56.433 0.041 . 1 . . . . 32 Gln CA . 16445 1 310 . 1 1 32 32 GLN CB C 13 29.618 0.000 . 1 . . . . 32 Gln CB . 16445 1 311 . 1 1 32 32 GLN CG C 13 33.907 0.000 . 1 . . . . 32 Gln CG . 16445 1 312 . 1 1 32 32 GLN N N 15 121.402 0.115 . 1 . . . . 32 Gln N . 16445 1 313 . 1 1 33 33 GLN H H 1 8.422 0.002 . 1 . . . . 33 Gln H . 16445 1 314 . 1 1 33 33 GLN HA H 1 4.311 0.013 . 1 . . . . 33 Gln HA . 16445 1 315 . 1 1 33 33 GLN HB2 H 1 1.991 0.015 . 1 . . . . 33 Gln HB2 . 16445 1 316 . 1 1 33 33 GLN HB3 H 1 1.991 0.015 . 1 . . . . 33 Gln HB3 . 16445 1 317 . 1 1 33 33 GLN HG2 H 1 2.359 0.005 . 1 . . . . 33 Gln HG2 . 16445 1 318 . 1 1 33 33 GLN HG3 H 1 2.342 0.024 . 1 . . . . 33 Gln HG3 . 16445 1 319 . 1 1 33 33 GLN C C 13 176.080 0.013 . 1 . . . . 33 Gln C . 16445 1 320 . 1 1 33 33 GLN CA C 13 56.217 0.018 . 1 . . . . 33 Gln CA . 16445 1 321 . 1 1 33 33 GLN CB C 13 29.352 0.046 . 1 . . . . 33 Gln CB . 16445 1 322 . 1 1 33 33 GLN CG C 13 33.907 0.000 . 1 . . . . 33 Gln CG . 16445 1 323 . 1 1 33 33 GLN N N 15 121.673 0.080 . 1 . . . . 33 Gln N . 16445 1 324 . 1 1 34 34 LYS H H 1 8.389 0.003 . 1 . . . . 34 Lys H . 16445 1 325 . 1 1 34 34 LYS HA H 1 4.255 0.012 . 1 . . . . 34 Lys HA . 16445 1 326 . 1 1 34 34 LYS HB2 H 1 1.680 0.006 . 1 . . . . 34 Lys HB2 . 16445 1 327 . 1 1 34 34 LYS HB3 H 1 1.680 0.006 . 1 . . . . 34 Lys HB3 . 16445 1 328 . 1 1 34 34 LYS HD2 H 1 1.674 0.000 . 1 . . . . 34 Lys HD2 . 16445 1 329 . 1 1 34 34 LYS HD3 H 1 1.674 0.000 . 1 . . . . 34 Lys HD3 . 16445 1 330 . 1 1 34 34 LYS HE2 H 1 3.002 0.001 . 1 . . . . 34 Lys HE2 . 16445 1 331 . 1 1 34 34 LYS HE3 H 1 3.002 0.001 . 1 . . . . 34 Lys HE3 . 16445 1 332 . 1 1 34 34 LYS HG2 H 1 1.410 0.013 . 1 . . . . 34 Lys HG2 . 16445 1 333 . 1 1 34 34 LYS HG3 H 1 1.423 0.000 . 1 . . . . 34 Lys HG3 . 16445 1 334 . 1 1 34 34 LYS C C 13 177.183 0.002 . 1 . . . . 34 Lys C . 16445 1 335 . 1 1 34 34 LYS CA C 13 56.644 0.016 . 1 . . . . 34 Lys CA . 16445 1 336 . 1 1 34 34 LYS CB C 13 33.032 0.017 . 1 . . . . 34 Lys CB . 16445 1 337 . 1 1 34 34 LYS CG C 13 24.493 0.000 . 1 . . . . 34 Lys CG . 16445 1 338 . 1 1 34 34 LYS N N 15 122.805 0.062 . 1 . . . . 34 Lys N . 16445 1 339 . 1 1 35 35 GLY H H 1 8.489 0.002 . 1 . . . . 35 Gly H . 16445 1 340 . 1 1 35 35 GLY HA2 H 1 3.936 0.000 . 1 . . . . 35 Gly HA2 . 16445 1 341 . 1 1 35 35 GLY HA3 H 1 3.936 0.000 . 1 . . . . 35 Gly HA3 . 16445 1 342 . 1 1 35 35 GLY C C 13 174.335 0.000 . 1 . . . . 35 Gly C . 16445 1 343 . 1 1 35 35 GLY CA C 13 45.262 0.000 . 1 . . . . 35 Gly CA . 16445 1 344 . 1 1 35 35 GLY N N 15 109.886 0.082 . 1 . . . . 35 Gly N . 16445 1 345 . 1 1 36 36 MET H H 1 8.183 0.003 . 1 . . . . 36 Met H . 16445 1 346 . 1 1 36 36 MET HA H 1 4.523 0.012 . 1 . . . . 36 Met HA . 16445 1 347 . 1 1 36 36 MET HB2 H 1 2.135 0.010 . 1 . . . . 36 Met HB2 . 16445 1 348 . 1 1 36 36 MET HB3 H 1 2.135 0.010 . 1 . . . . 36 Met HB3 . 16445 1 349 . 1 1 36 36 MET HG2 H 1 2.608 0.014 . 1 . . . . 36 Met HG2 . 16445 1 350 . 1 1 36 36 MET HG3 H 1 2.608 0.014 . 1 . . . . 36 Met HG3 . 16445 1 351 . 1 1 36 36 MET C C 13 176.571 0.000 . 1 . . . . 36 Met C . 16445 1 352 . 1 1 36 36 MET CA C 13 56.164 0.018 . 1 . . . . 36 Met CA . 16445 1 353 . 1 1 36 36 MET CB C 13 33.072 0.018 . 1 . . . . 36 Met CB . 16445 1 354 . 1 1 36 36 MET CG C 13 31.907 0.000 . 1 . . . . 36 Met CG . 16445 1 355 . 1 1 36 36 MET N N 15 119.878 0.091 . 1 . . . . 36 Met N . 16445 1 356 . 1 1 37 37 MET H H 1 8.398 0.002 . 1 . . . . 37 Met H . 16445 1 357 . 1 1 37 37 MET HA H 1 4.379 0.013 . 1 . . . . 37 Met HA . 16445 1 358 . 1 1 37 37 MET HB2 H 1 2.108 0.012 . 1 . . . . 37 Met HB2 . 16445 1 359 . 1 1 37 37 MET HB3 H 1 2.090 0.034 . 1 . . . . 37 Met HB3 . 16445 1 360 . 1 1 37 37 MET HG2 H 1 2.367 0.004 . 1 . . . . 37 Met HG2 . 16445 1 361 . 1 1 37 37 MET HG3 H 1 2.367 0.004 . 1 . . . . 37 Met HG3 . 16445 1 362 . 1 1 37 37 MET C C 13 176.360 0.015 . 1 . . . . 37 Met C . 16445 1 363 . 1 1 37 37 MET CA C 13 55.961 0.018 . 1 . . . . 37 Met CA . 16445 1 364 . 1 1 37 37 MET CB C 13 32.681 0.018 . 1 . . . . 37 Met CB . 16445 1 365 . 1 1 37 37 MET CG C 13 33.665 0.000 . 1 . . . . 37 Met CG . 16445 1 366 . 1 1 37 37 MET N N 15 120.957 0.107 . 1 . . . . 37 Met N . 16445 1 367 . 1 1 38 38 GLU H H 1 8.341 0.004 . 1 . . . . 38 Glu H . 16445 1 368 . 1 1 38 38 GLU HA H 1 4.222 0.017 . 1 . . . . 38 Glu HA . 16445 1 369 . 1 1 38 38 GLU HB2 H 1 1.930 0.012 . 1 . . . . 38 Glu HB2 . 16445 1 370 . 1 1 38 38 GLU HB3 H 1 1.930 0.012 . 1 . . . . 38 Glu HB3 . 16445 1 371 . 1 1 38 38 GLU HG2 H 1 2.270 0.013 . 1 . . . . 38 Glu HG2 . 16445 1 372 . 1 1 38 38 GLU HG3 H 1 2.270 0.013 . 1 . . . . 38 Glu HG3 . 16445 1 373 . 1 1 38 38 GLU C C 13 176.485 0.000 . 1 . . . . 38 Glu C . 16445 1 374 . 1 1 38 38 GLU CA C 13 56.929 0.018 . 1 . . . . 38 Glu CA . 16445 1 375 . 1 1 38 38 GLU CB C 13 30.265 0.018 . 1 . . . . 38 Glu CB . 16445 1 376 . 1 1 38 38 GLU CG C 13 36.326 0.000 . 1 . . . . 38 Glu CG . 16445 1 377 . 1 1 38 38 GLU N N 15 122.162 0.204 . 1 . . . . 38 Glu N . 16445 1 378 . 1 1 39 39 LYS H H 1 8.268 0.019 . 1 . . . . 39 Lys H . 16445 1 379 . 1 1 39 39 LYS HA H 1 4.240 0.022 . 1 . . . . 39 Lys HA . 16445 1 380 . 1 1 39 39 LYS HB2 H 1 1.914 0.081 . 1 . . . . 39 Lys HB2 . 16445 1 381 . 1 1 39 39 LYS HB3 H 1 1.914 0.081 . 1 . . . . 39 Lys HB3 . 16445 1 382 . 1 1 39 39 LYS HD2 H 1 1.675 0.000 . 1 . . . . 39 Lys HD2 . 16445 1 383 . 1 1 39 39 LYS HD3 H 1 1.675 0.000 . 1 . . . . 39 Lys HD3 . 16445 1 384 . 1 1 39 39 LYS HE2 H 1 2.999 0.000 . 1 . . . . 39 Lys HE2 . 16445 1 385 . 1 1 39 39 LYS HE3 H 1 2.999 0.000 . 1 . . . . 39 Lys HE3 . 16445 1 386 . 1 1 39 39 LYS HG2 H 1 1.451 0.000 . 1 . . . . 39 Lys HG2 . 16445 1 387 . 1 1 39 39 LYS HG3 H 1 1.451 0.000 . 1 . . . . 39 Lys HG3 . 16445 1 388 . 1 1 39 39 LYS C C 13 176.714 0.000 . 1 . . . . 39 Lys C . 16445 1 389 . 1 1 39 39 LYS CA C 13 56.450 0.018 . 1 . . . . 39 Lys CA . 16445 1 390 . 1 1 39 39 LYS CB C 13 32.850 0.017 . 1 . . . . 39 Lys CB . 16445 1 391 . 1 1 39 39 LYS N N 15 122.255 0.127 . 1 . . . . 39 Lys N . 16445 1 392 . 1 1 40 40 ILE H H 1 8.176 0.002 . 1 . . . . 40 Ile H . 16445 1 393 . 1 1 40 40 ILE HA H 1 4.108 0.007 . 1 . . . . 40 Ile HA . 16445 1 394 . 1 1 40 40 ILE HB H 1 1.852 0.006 . 1 . . . . 40 Ile HB . 16445 1 395 . 1 1 40 40 ILE HD11 H 1 0.836 0.021 . 1 . . . . 40 Ile HD11 . 16445 1 396 . 1 1 40 40 ILE HD12 H 1 0.836 0.021 . 1 . . . . 40 Ile HD12 . 16445 1 397 . 1 1 40 40 ILE HD13 H 1 0.836 0.021 . 1 . . . . 40 Ile HD13 . 16445 1 398 . 1 1 40 40 ILE HG12 H 1 1.200 0.008 . 2 . . . . 40 Ile HG12 . 16445 1 399 . 1 1 40 40 ILE HG13 H 1 1.469 0.000 . 1 . . . . 40 Ile HG13 . 16445 1 400 . 1 1 40 40 ILE HG21 H 1 0.909 0.018 . 1 . . . . 40 Ile HG21 . 16445 1 401 . 1 1 40 40 ILE HG22 H 1 0.909 0.018 . 1 . . . . 40 Ile HG22 . 16445 1 402 . 1 1 40 40 ILE HG23 H 1 0.909 0.018 . 1 . . . . 40 Ile HG23 . 16445 1 403 . 1 1 40 40 ILE C C 13 176.163 0.000 . 1 . . . . 40 Ile C . 16445 1 404 . 1 1 40 40 ILE CA C 13 61.322 0.029 . 1 . . . . 40 Ile CA . 16445 1 405 . 1 1 40 40 ILE CB C 13 38.714 0.044 . 1 . . . . 40 Ile CB . 16445 1 406 . 1 1 40 40 ILE CD1 C 13 12.735 0.000 . 1 . . . . 40 Ile CD1 . 16445 1 407 . 1 1 40 40 ILE CG1 C 13 26.797 0.000 . 1 . . . . 40 Ile CG1 . 16445 1 408 . 1 1 40 40 ILE CG2 C 13 17.422 0.000 . 1 . . . . 40 Ile CG2 . 16445 1 409 . 1 1 40 40 ILE N N 15 122.862 0.060 . 1 . . . . 40 Ile N . 16445 1 410 . 1 1 41 41 LYS H H 1 8.402 0.003 . 1 . . . . 41 Lys H . 16445 1 411 . 1 1 41 41 LYS HA H 1 4.282 0.030 . 1 . . . . 41 Lys HA . 16445 1 412 . 1 1 41 41 LYS HB2 H 1 1.795 0.012 . 1 . . . . 41 Lys HB2 . 16445 1 413 . 1 1 41 41 LYS HB3 H 1 1.795 0.012 . 1 . . . . 41 Lys HB3 . 16445 1 414 . 1 1 41 41 LYS HD2 H 1 1.674 0.007 . 1 . . . . 41 Lys HD2 . 16445 1 415 . 1 1 41 41 LYS HD3 H 1 1.674 0.007 . 1 . . . . 41 Lys HD3 . 16445 1 416 . 1 1 41 41 LYS HE2 H 1 2.998 0.002 . 1 . . . . 41 Lys HE2 . 16445 1 417 . 1 1 41 41 LYS HE3 H 1 2.998 0.002 . 1 . . . . 41 Lys HE3 . 16445 1 418 . 1 1 41 41 LYS HG2 H 1 1.418 0.006 . 1 . . . . 41 Lys HG2 . 16445 1 419 . 1 1 41 41 LYS HG3 H 1 1.418 0.006 . 1 . . . . 41 Lys HG3 . 16445 1 420 . 1 1 41 41 LYS C C 13 176.276 0.000 . 1 . . . . 41 Lys C . 16445 1 421 . 1 1 41 41 LYS CA C 13 56.500 0.127 . 1 . . . . 41 Lys CA . 16445 1 422 . 1 1 41 41 LYS CB C 13 33.000 0.032 . 1 . . . . 41 Lys CB . 16445 1 423 . 1 1 41 41 LYS CD C 13 28.594 0.000 . 1 . . . . 41 Lys CD . 16445 1 424 . 1 1 41 41 LYS CG C 13 24.493 0.000 . 1 . . . . 41 Lys CG . 16445 1 425 . 1 1 41 41 LYS N N 15 126.015 0.088 . 1 . . . . 41 Lys N . 16445 1 426 . 1 1 42 42 GLU H H 1 8.371 0.002 . 1 . . . . 42 Glu H . 16445 1 427 . 1 1 42 42 GLU HA H 1 4.250 0.009 . 1 . . . . 42 Glu HA . 16445 1 428 . 1 1 42 42 GLU HB2 H 1 1.921 0.008 . 1 . . . . 42 Glu HB2 . 16445 1 429 . 1 1 42 42 GLU HB3 H 1 1.913 0.000 . 1 . . . . 42 Glu HB3 . 16445 1 430 . 1 1 42 42 GLU HG2 H 1 2.245 0.013 . 1 . . . . 42 Glu HG2 . 16445 1 431 . 1 1 42 42 GLU HG3 H 1 2.245 0.013 . 1 . . . . 42 Glu HG3 . 16445 1 432 . 1 1 42 42 GLU C C 13 176.103 0.000 . 1 . . . . 42 Glu C . 16445 1 433 . 1 1 42 42 GLU CA C 13 56.656 0.017 . 1 . . . . 42 Glu CA . 16445 1 434 . 1 1 42 42 GLU CB C 13 30.478 0.000 . 1 . . . . 42 Glu CB . 16445 1 435 . 1 1 42 42 GLU CG C 13 36.251 0.000 . 1 . . . . 42 Glu CG . 16445 1 436 . 1 1 42 42 GLU N N 15 122.694 0.104 . 1 . . . . 42 Glu N . 16445 1 437 . 1 1 43 43 LYS H H 1 8.301 0.002 . 1 . . . . 43 Lys H . 16445 1 438 . 1 1 43 43 LYS HA H 1 4.253 0.023 . 1 . . . . 43 Lys HA . 16445 1 439 . 1 1 43 43 LYS HB3 H 1 1.666 0.000 . 1 . . . . 43 Lys HB3 . 16445 1 440 . 1 1 43 43 LYS HD2 H 1 1.790 0.000 . 1 . . . . 43 Lys HD2 . 16445 1 441 . 1 1 43 43 LYS HD3 H 1 1.790 0.000 . 1 . . . . 43 Lys HD3 . 16445 1 442 . 1 1 43 43 LYS HE2 H 1 2.998 0.000 . 1 . . . . 43 Lys HE2 . 16445 1 443 . 1 1 43 43 LYS HE3 H 1 2.998 0.000 . 1 . . . . 43 Lys HE3 . 16445 1 444 . 1 1 43 43 LYS HG2 H 1 1.413 0.010 . 1 . . . . 43 Lys HG2 . 16445 1 445 . 1 1 43 43 LYS HG3 H 1 1.424 0.000 . 1 . . . . 43 Lys HG3 . 16445 1 446 . 1 1 43 43 LYS C C 13 176.576 0.000 . 1 . . . . 43 Lys C . 16445 1 447 . 1 1 43 43 LYS CA C 13 56.341 0.017 . 1 . . . . 43 Lys CA . 16445 1 448 . 1 1 43 43 LYS CB C 13 33.067 0.000 . 1 . . . . 43 Lys CB . 16445 1 449 . 1 1 43 43 LYS CG C 13 24.493 0.000 . 1 . . . . 43 Lys CG . 16445 1 450 . 1 1 43 43 LYS N N 15 122.445 0.151 . 1 . . . . 43 Lys N . 16445 1 451 . 1 1 44 44 LEU H H 1 8.276 0.002 . 1 . . . . 44 Leu H . 16445 1 452 . 1 1 44 44 LEU HA H 1 4.595 0.014 . 1 . . . . 44 Leu HA . 16445 1 453 . 1 1 44 44 LEU HB2 H 1 1.571 0.002 . 1 . . . . 44 Leu HB2 . 16445 1 454 . 1 1 44 44 LEU HB3 H 1 1.563 0.006 . 1 . . . . 44 Leu HB3 . 16445 1 455 . 1 1 44 44 LEU HD11 H 1 0.902 0.004 . 2 . . . . 44 Leu HD11 . 16445 1 456 . 1 1 44 44 LEU HD12 H 1 0.902 0.004 . 2 . . . . 44 Leu HD12 . 16445 1 457 . 1 1 44 44 LEU HD13 H 1 0.902 0.004 . 2 . . . . 44 Leu HD13 . 16445 1 458 . 1 1 44 44 LEU HD21 H 1 0.929 0.024 . 2 . . . . 44 Leu HD21 . 16445 1 459 . 1 1 44 44 LEU HD22 H 1 0.929 0.024 . 2 . . . . 44 Leu HD22 . 16445 1 460 . 1 1 44 44 LEU HD23 H 1 0.929 0.024 . 2 . . . . 44 Leu HD23 . 16445 1 461 . 1 1 44 44 LEU HG H 1 1.664 0.017 . 1 . . . . 44 Leu HG . 16445 1 462 . 1 1 44 44 LEU C C 13 175.282 0.000 . 1 . . . . 44 Leu C . 16445 1 463 . 1 1 44 44 LEU CA C 13 53.084 0.014 . 1 . . . . 44 Leu CA . 16445 1 464 . 1 1 44 44 LEU CB C 13 41.577 0.016 . 1 . . . . 44 Leu CB . 16445 1 465 . 1 1 44 44 LEU CD1 C 13 23.321 0.000 . 1 . . . . 44 Leu CD1 . 16445 1 466 . 1 1 44 44 LEU CD2 C 13 24.493 0.000 . 1 . . . . 44 Leu CD2 . 16445 1 467 . 1 1 44 44 LEU CG C 13 27.008 0.000 . 1 . . . . 44 Leu CG . 16445 1 468 . 1 1 44 44 LEU N N 15 125.211 0.054 . 1 . . . . 44 Leu N . 16445 1 469 . 1 1 45 45 PRO HA H 1 4.426 0.007 . 1 . . . . 45 Pro HA . 16445 1 470 . 1 1 45 45 PRO HB2 H 1 2.305 0.000 . 1 . . . . 45 Pro HB2 . 16445 1 471 . 1 1 45 45 PRO HB3 H 1 2.266 0.007 . 1 . . . . 45 Pro HB3 . 16445 1 472 . 1 1 45 45 PRO HD2 H 1 3.712 0.003 . 1 . . . . 45 Pro HD2 . 16445 1 473 . 1 1 45 45 PRO HD3 H 1 3.712 0.003 . 1 . . . . 45 Pro HD3 . 16445 1 474 . 1 1 45 45 PRO HG2 H 1 1.920 0.000 . 1 . . . . 45 Pro HG2 . 16445 1 475 . 1 1 45 45 PRO HG3 H 1 1.945 0.003 . 1 . . . . 45 Pro HG3 . 16445 1 476 . 1 1 45 45 PRO C C 13 177.624 0.000 . 1 . . . . 45 Pro C . 16445 1 477 . 1 1 45 45 PRO CA C 13 63.687 0.017 . 1 . . . . 45 Pro CA . 16445 1 478 . 1 1 45 45 PRO CB C 13 32.168 0.019 . 1 . . . . 45 Pro CB . 16445 1 479 . 1 1 45 45 PRO CG C 13 27.377 0.000 . 1 . . . . 45 Pro CG . 16445 1 480 . 1 1 46 46 GLY H H 1 8.478 0.003 . 1 . . . . 46 Gly H . 16445 1 481 . 1 1 46 46 GLY HA2 H 1 3.918 0.000 . 1 . . . . 46 Gly HA2 . 16445 1 482 . 1 1 46 46 GLY HA3 H 1 3.918 0.000 . 1 . . . . 46 Gly HA3 . 16445 1 483 . 1 1 46 46 GLY C C 13 173.709 0.000 . 1 . . . . 46 Gly C . 16445 1 484 . 1 1 46 46 GLY CA C 13 45.169 0.011 . 1 . . . . 46 Gly CA . 16445 1 485 . 1 1 46 46 GLY N N 15 109.806 0.096 . 1 . . . . 46 Gly N . 16445 1 486 . 1 1 47 47 ALA H H 1 7.986 0.005 . 1 . . . . 47 Ala H . 16445 1 487 . 1 1 47 47 ALA HA H 1 4.327 0.012 . 1 . . . . 47 Ala HA . 16445 1 488 . 1 1 47 47 ALA HB1 H 1 1.365 0.000 . 1 . . . . 47 Ala HB1 . 16445 1 489 . 1 1 47 47 ALA HB2 H 1 1.366 0.001 . 1 . . . . 47 Ala HB2 . 16445 1 490 . 1 1 47 47 ALA HB3 H 1 1.366 0.001 . 1 . . . . 47 Ala HB3 . 16445 1 491 . 1 1 47 47 ALA C C 13 176.841 0.000 . 1 . . . . 47 Ala C . 16445 1 492 . 1 1 47 47 ALA CA C 13 52.586 0.009 . 1 . . . . 47 Ala CA . 16445 1 493 . 1 1 47 47 ALA CB C 13 19.441 0.017 . 1 . . . . 47 Ala CB . 16445 1 494 . 1 1 47 47 ALA N N 15 123.926 0.052 . 1 . . . . 47 Ala N . 16445 1 495 . 1 1 48 48 HIS H H 1 8.045 0.002 . 1 . . . . 48 His H . 16445 1 496 . 1 1 48 48 HIS HA H 1 4.514 0.000 . 1 . . . . 48 His HA . 16445 1 497 . 1 1 48 48 HIS HB2 H 1 3.150 0.000 . 1 . . . . 48 His HB2 . 16445 1 498 . 1 1 48 48 HIS HB3 H 1 3.125 0.025 . 1 . . . . 48 His HB3 . 16445 1 499 . 1 1 48 48 HIS C C 13 170.888 0.000 . 1 . . . . 48 His C . 16445 1 500 . 1 1 48 48 HIS CA C 13 56.872 0.050 . 1 . . . . 48 His CA . 16445 1 501 . 1 1 48 48 HIS CB C 13 30.046 0.018 . 1 . . . . 48 His CB . 16445 1 502 . 1 1 48 48 HIS N N 15 123.024 0.063 . 1 . . . . 48 His N . 16445 1 stop_ save_