data_6945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6945 _Entry.Title ; solution structure of PSD-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-01-20 _Entry.Accession_date 2006-01-20 _Entry.Last_release_date 2006-09-07 _Entry.Original_release_date 2006-09-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Yanan He . . . 6945 2 David Rozak . . . 6945 3 Nese Sari . . . 6945 4 Yihong Chen . . . 6945 5 Philip Bryan . . . 6945 6 John Orban . . . 6945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 211 6945 '15N chemical shifts' 60 6945 '1H chemical shifts' 358 6945 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 . . 2006-09-07 2006-01-20 original author . 6945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FS1 'BMRB Entry Tracking System' 6945 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6945 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16906768 _Citation.Full_citation . _Citation.Title ; Structure, dynamics, and stability variation in bacterial albumin binding modules: implications for species specificity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 33 _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 10102 _Citation.Page_last 10109 _Citation.Year 2006 _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 Yanan He . . . 6945 1 2 David Rozak . . . 6945 1 3 Nese Sari . . . 6945 1 4 Yihong Chen . . . 6945 1 5 Philip Bryan . . . 6945 1 6 John Orban . . . 6945 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR solution structure' 6945 1 PSD-1 6945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6945 _Assembly.ID 1 _Assembly.Name PSD-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 PSD-1 1 $PSD-1 . . no native no no . . . 6945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PSD-1 _Entity.Sf_category entity _Entity.Sf_framecode PSD-1 _Entity.Entry_ID 6945 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PSD-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEAVDANSLAQAKEAAIKEL KQYGIGDYYIKLINNAKTVE GVESLKNEILKALPTE ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2FS1 . "Solution Structure Of Psd-1" . . . . . 100.00 56 100.00 100.00 1.59e-29 . . . . 6945 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 . 6945 1 2 . GLU . 6945 1 3 . ALA . 6945 1 4 . VAL . 6945 1 5 . ASP . 6945 1 6 . ALA . 6945 1 7 . ASN . 6945 1 8 . SER . 6945 1 9 . LEU . 6945 1 10 . ALA . 6945 1 11 . GLN . 6945 1 12 . ALA . 6945 1 13 . LYS . 6945 1 14 . GLU . 6945 1 15 . ALA . 6945 1 16 . ALA . 6945 1 17 . ILE . 6945 1 18 . LYS . 6945 1 19 . GLU . 6945 1 20 . LEU . 6945 1 21 . LYS . 6945 1 22 . GLN . 6945 1 23 . TYR . 6945 1 24 . GLY . 6945 1 25 . ILE . 6945 1 26 . GLY . 6945 1 27 . ASP . 6945 1 28 . TYR . 6945 1 29 . TYR . 6945 1 30 . ILE . 6945 1 31 . LYS . 6945 1 32 . LEU . 6945 1 33 . ILE . 6945 1 34 . ASN . 6945 1 35 . ASN . 6945 1 36 . ALA . 6945 1 37 . LYS . 6945 1 38 . THR . 6945 1 39 . VAL . 6945 1 40 . GLU . 6945 1 41 . GLY . 6945 1 42 . VAL . 6945 1 43 . GLU . 6945 1 44 . SER . 6945 1 45 . LEU . 6945 1 46 . LYS . 6945 1 47 . ASN . 6945 1 48 . GLU . 6945 1 49 . ILE . 6945 1 50 . LEU . 6945 1 51 . LYS . 6945 1 52 . ALA . 6945 1 53 . LEU . 6945 1 54 . PRO . 6945 1 55 . THR . 6945 1 56 . GLU . 6945 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 6945 1 . GLU 2 2 6945 1 . ALA 3 3 6945 1 . VAL 4 4 6945 1 . ASP 5 5 6945 1 . ALA 6 6 6945 1 . ASN 7 7 6945 1 . SER 8 8 6945 1 . LEU 9 9 6945 1 . ALA 10 10 6945 1 . GLN 11 11 6945 1 . ALA 12 12 6945 1 . LYS 13 13 6945 1 . GLU 14 14 6945 1 . ALA 15 15 6945 1 . ALA 16 16 6945 1 . ILE 17 17 6945 1 . LYS 18 18 6945 1 . GLU 19 19 6945 1 . LEU 20 20 6945 1 . LYS 21 21 6945 1 . GLN 22 22 6945 1 . TYR 23 23 6945 1 . GLY 24 24 6945 1 . ILE 25 25 6945 1 . GLY 26 26 6945 1 . ASP 27 27 6945 1 . TYR 28 28 6945 1 . TYR 29 29 6945 1 . ILE 30 30 6945 1 . LYS 31 31 6945 1 . LEU 32 32 6945 1 . ILE 33 33 6945 1 . ASN 34 34 6945 1 . ASN 35 35 6945 1 . ALA 36 36 6945 1 . LYS 37 37 6945 1 . THR 38 38 6945 1 . VAL 39 39 6945 1 . GLU 40 40 6945 1 . GLY 41 41 6945 1 . VAL 42 42 6945 1 . GLU 43 43 6945 1 . SER 44 44 6945 1 . LEU 45 45 6945 1 . LYS 46 46 6945 1 . ASN 47 47 6945 1 . GLU 48 48 6945 1 . ILE 49 49 6945 1 . LEU 50 50 6945 1 . LYS 51 51 6945 1 . ALA 52 52 6945 1 . LEU 53 53 6945 1 . PRO 54 54 6945 1 . THR 55 55 6945 1 . GLU 56 56 6945 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 6945 _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 $PSD-1 . . . no . 'hybrid of 5 bacterial' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6945 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 6945 _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 $PSD-1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 6945 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2mM~0.4mM PSD-1 protein + pH 7 50 mM sodium phosphate + 0.1 mM EDTA + 10% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 PSD-1 [U-15N] . . 1 $PSD-1 . . . 0.2 0.4 mM . . . . 6945 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6945 1 3 EDTA . . . . . . . 0.1 . . mM . . . . 6945 1 4 D2O . . . . . . . 10 . . % . . . . 6945 1 5 H2O . . . . . . . 90 . . % . . . . 6945 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6945 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2mM~0.4mM PSD-1 protein + pH 7 50 mM sodium phosphate + 0.1 mM EDTA + 10% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 PSD-1 '[U-13C; U-15N]' . . 1 $PSD-1 . . . 0.2 0.4 mM . . . . 6945 2 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6945 2 3 EDTA . . . . . . . 0.1 . . mM . . . . 6945 2 4 D2O . . . . . . . 10 . . % . . . . 6945 2 5 H2O . . . . . . . 90 . . % . . . . 6945 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6945 _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' 50.0 1 mM 6945 1 pH 7.0 0.1 pH 6945 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 6945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6945 _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 1H15N_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 2 HNCACB no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 3 CBCACONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 4 HBHA(CBCACO)NH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 5 HCCONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 6 HNCO no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 7 CCONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 8 CBHD no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 9 CBHE no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6945 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6945 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6945 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6945 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6945 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6945 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . . . . isotropic 6945 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 1 1 MET C C 13 175.59 0.02 . 1 . . . . 1 MET CO . 6945 1 2 . 1 1 2 2 GLU H H 1 7.946 0.013 . 1 . . . . 2 GLU HN . 6945 1 3 . 1 1 2 2 GLU HA H 1 4.062 0.02 . 1 . . . . 2 GLU HA . 6945 1 4 . 1 1 2 2 GLU HB2 H 1 1.999 0.02 . 1 . . . . 2 GLU QB . 6945 1 5 . 1 1 2 2 GLU HB3 H 1 1.999 0.02 . 1 . . . . 2 GLU QB . 6945 1 6 . 1 1 2 2 GLU C C 13 177.86 0.02 . 1 . . . . 2 GLU CO . 6945 1 7 . 1 1 2 2 GLU CA C 13 56.775 0.267 . 1 . . . . 2 GLU CA . 6945 1 8 . 1 1 2 2 GLU CB C 13 30.934 0.273 . 1 . . . . 2 GLU CB . 6945 1 9 . 1 1 2 2 GLU N N 15 118.537 0.076 . 1 . . . . 2 GLU N . 6945 1 10 . 1 1 3 3 ALA H H 1 8.562 0.028 . 1 . . . . 3 ALA HN . 6945 1 11 . 1 1 3 3 ALA HA H 1 3.887 0.02 . 1 . . . . 3 ALA HA . 6945 1 12 . 1 1 3 3 ALA C C 13 177.359 0.02 . 1 . . . . 3 ALA CO . 6945 1 13 . 1 1 3 3 ALA CA C 13 52.846 0.001 . 1 . . . . 3 ALA CA . 6945 1 14 . 1 1 3 3 ALA CB C 13 19.329 0.009 . 1 . . . . 3 ALA CB . 6945 1 15 . 1 1 3 3 ALA N N 15 126.006 0.033 . 1 . . . . 3 ALA N . 6945 1 16 . 1 1 4 4 VAL H H 1 8.247 0.038 . 1 . . . . 4 VAL HN . 6945 1 17 . 1 1 4 4 VAL HA H 1 3.98 0.013 . 1 . . . . 4 VAL HA . 6945 1 18 . 1 1 4 4 VAL HB H 1 2.011 0.021 . 1 . . . . 4 VAL HB . 6945 1 19 . 1 1 4 4 VAL HG11 H 1 0.906 0.008 . 1 . . . . 4 VAL QG1 . 6945 1 20 . 1 1 4 4 VAL HG12 H 1 0.906 0.008 . 1 . . . . 4 VAL QG1 . 6945 1 21 . 1 1 4 4 VAL HG13 H 1 0.906 0.008 . 1 . . . . 4 VAL QG1 . 6945 1 22 . 1 1 4 4 VAL C C 13 176.604 0.02 . 1 . . . . 4 VAL CO . 6945 1 23 . 1 1 4 4 VAL CA C 13 62.571 0.035 . 1 . . . . 4 VAL CA . 6945 1 24 . 1 1 4 4 VAL CB C 13 33.191 0.15 . 1 . . . . 4 VAL CB . 6945 1 25 . 1 1 4 4 VAL N N 15 119.843 0.026 . 1 . . . . 4 VAL N . 6945 1 26 . 1 1 5 5 ASP H H 1 8.372 0.033 . 1 . . . . 5 ASP HN . 6945 1 27 . 1 1 5 5 ASP HA H 1 4.533 0.103 . 1 . . . . 5 ASP HA . 6945 1 28 . 1 1 5 5 ASP HB2 H 1 2.736 0.07 . 1 . . . . 5 ASP HB2 . 6945 1 29 . 1 1 5 5 ASP HB3 H 1 2.619 0.014 . 1 . . . . 5 ASP HB3 . 6945 1 30 . 1 1 5 5 ASP C C 13 177.146 0.02 . 1 . . . . 5 ASP CO . 6945 1 31 . 1 1 5 5 ASP CA C 13 54.358 0.128 . 1 . . . . 5 ASP CA . 6945 1 32 . 1 1 5 5 ASP CB C 13 41.642 0.045 . 1 . . . . 5 ASP CB . 6945 1 33 . 1 1 5 5 ASP N N 15 124.737 0.138 . 1 . . . . 5 ASP N . 6945 1 34 . 1 1 6 6 ALA H H 1 8.593 0.032 . 1 . . . . 6 ALA HN . 6945 1 35 . 1 1 6 6 ALA HA H 1 4.067 0.021 . 1 . . . . 6 ALA HA . 6945 1 36 . 1 1 6 6 ALA HB1 H 1 1.356 0.012 . 1 . . . . 6 ALA QB . 6945 1 37 . 1 1 6 6 ALA HB2 H 1 1.356 0.012 . 1 . . . . 6 ALA QB . 6945 1 38 . 1 1 6 6 ALA HB3 H 1 1.356 0.012 . 1 . . . . 6 ALA QB . 6945 1 39 . 1 1 6 6 ALA C C 13 174.108 0.02 . 1 . . . . 6 ALA CO . 6945 1 40 . 1 1 6 6 ALA CA C 13 54.203 0.316 . 1 . . . . 6 ALA CA . 6945 1 41 . 1 1 6 6 ALA CB C 13 18.958 0.183 . 1 . . . . 6 ALA CB . 6945 1 42 . 1 1 6 6 ALA N N 15 126.7 0.029 . 1 . . . . 6 ALA N . 6945 1 43 . 1 1 7 7 ASN H H 1 8.567 0.023 . 1 . . . . 7 ASN HN . 6945 1 44 . 1 1 7 7 ASN HA H 1 4.599 0.113 . 1 . . . . 7 ASN HA . 6945 1 45 . 1 1 7 7 ASN HB2 H 1 2.794 0.016 . 1 . . . . 7 ASN QB . 6945 1 46 . 1 1 7 7 ASN HB3 H 1 2.794 0.016 . 1 . . . . 7 ASN QB . 6945 1 47 . 1 1 7 7 ASN HD21 H 1 7.823 0.015 . 1 . . . . 7 ASN HD21 . 6945 1 48 . 1 1 7 7 ASN HD22 H 1 6.961 0.005 . 1 . . . . 7 ASN HD22 . 6945 1 49 . 1 1 7 7 ASN C C 13 176.699 0.02 . 1 . . . . 7 ASN CO . 6945 1 50 . 1 1 7 7 ASN CA C 13 55.057 0.268 . 1 . . . . 7 ASN CA . 6945 1 51 . 1 1 7 7 ASN CB C 13 38.581 0.091 . 1 . . . . 7 ASN CB . 6945 1 52 . 1 1 7 7 ASN N N 15 118.039 0.089 . 1 . . . . 7 ASN N . 6945 1 53 . 1 1 7 7 ASN ND2 N 15 113.602 0.019 . 1 . . . . 7 ASN ND2 . 6945 1 54 . 1 1 8 8 SER H H 1 8.336 0.027 . 1 . . . . 8 SER HN . 6945 1 55 . 1 1 8 8 SER HA H 1 4.206 0.083 . 1 . . . . 8 SER HA . 6945 1 56 . 1 1 8 8 SER HB2 H 1 3.879 0.016 . 1 . . . . 8 SER QB . 6945 1 57 . 1 1 8 8 SER HB3 H 1 3.879 0.016 . 1 . . . . 8 SER QB . 6945 1 58 . 1 1 8 8 SER C C 13 176.63 0.02 . 1 . . . . 8 SER CO . 6945 1 59 . 1 1 8 8 SER CA C 13 60.902 0.227 . 1 . . . . 8 SER CA . 6945 1 60 . 1 1 8 8 SER CB C 13 62.728 0.138 . 1 . . . . 8 SER CB . 6945 1 61 . 1 1 8 8 SER N N 15 116.769 0.165 . 1 . . . . 8 SER N . 6945 1 62 . 1 1 9 9 LEU H H 1 8.138 0.009 . 1 . . . . 9 LEU HN . 6945 1 63 . 1 1 9 9 LEU HA H 1 3.951 0.051 . 1 . . . . 9 LEU HA . 6945 1 64 . 1 1 9 9 LEU HB2 H 1 1.838 0.018 . 1 . . . . 9 LEU QB . 6945 1 65 . 1 1 9 9 LEU HB3 H 1 1.838 0.018 . 1 . . . . 9 LEU QB . 6945 1 66 . 1 1 9 9 LEU HG H 1 1.325 0.012 . 1 . . . . 9 LEU HG . 6945 1 67 . 1 1 9 9 LEU HD11 H 1 0.751 0.021 . 1 . . . . 9 LEU QD1 . 6945 1 68 . 1 1 9 9 LEU HD12 H 1 0.751 0.021 . 1 . . . . 9 LEU QD1 . 6945 1 69 . 1 1 9 9 LEU HD13 H 1 0.751 0.021 . 1 . . . . 9 LEU QD1 . 6945 1 70 . 1 1 9 9 LEU HD21 H 1 0.535 0.034 . 1 . . . . 9 LEU QD2 . 6945 1 71 . 1 1 9 9 LEU HD22 H 1 0.535 0.034 . 1 . . . . 9 LEU QD2 . 6945 1 72 . 1 1 9 9 LEU HD23 H 1 0.535 0.034 . 1 . . . . 9 LEU QD2 . 6945 1 73 . 1 1 9 9 LEU C C 13 175.818 0.02 . 1 . . . . 9 LEU CO . 6945 1 74 . 1 1 9 9 LEU CA C 13 58.232 0.094 . 1 . . . . 9 LEU CA . 6945 1 75 . 1 1 9 9 LEU CB C 13 41.726 0.052 . 1 . . . . 9 LEU CB . 6945 1 76 . 1 1 9 9 LEU CG C 13 25.966 0.079 . 1 . . . . 9 LEU CG . 6945 1 77 . 1 1 9 9 LEU CD1 C 13 23.36 0.058 . 1 . . . . 9 LEU CD1 . 6945 1 78 . 1 1 9 9 LEU N N 15 124.088 0.054 . 1 . . . . 9 LEU N . 6945 1 79 . 1 1 10 10 ALA H H 1 8.079 0.018 . 1 . . . . 10 ALA HN . 6945 1 80 . 1 1 10 10 ALA HA H 1 3.973 0.011 . 1 . . . . 10 ALA HA . 6945 1 81 . 1 1 10 10 ALA HB1 H 1 1.422 0.008 . 1 . . . . 10 ALA QB . 6945 1 82 . 1 1 10 10 ALA HB2 H 1 1.422 0.008 . 1 . . . . 10 ALA QB . 6945 1 83 . 1 1 10 10 ALA HB3 H 1 1.422 0.008 . 1 . . . . 10 ALA QB . 6945 1 84 . 1 1 10 10 ALA C C 13 172.16 0.02 . 1 . . . . 10 ALA CO . 6945 1 85 . 1 1 10 10 ALA CA C 13 55.384 0.162 . 1 . . . . 10 ALA CA . 6945 1 86 . 1 1 10 10 ALA CB C 13 18.256 0.093 . 1 . . . . 10 ALA CB . 6945 1 87 . 1 1 10 10 ALA N N 15 121.055 0.125 . 1 . . . . 10 ALA N . 6945 1 88 . 1 1 11 11 GLN H H 1 8.23 0.015 . 1 . . . . 11 GLN HN . 6945 1 89 . 1 1 11 11 GLN HA H 1 3.99 0.016 . 1 . . . . 11 GLN HA . 6945 1 90 . 1 1 11 11 GLN HB2 H 1 2.051 0.061 . 1 . . . . 11 GLN QB . 6945 1 91 . 1 1 11 11 GLN HB3 H 1 2.051 0.061 . 1 . . . . 11 GLN QB . 6945 1 92 . 1 1 11 11 GLN HG2 H 1 2.486 0.033 . 1 . . . . 11 GLN HG1 . 6945 1 93 . 1 1 11 11 GLN HG3 H 1 2.327 0.024 . 1 . . . . 11 GLN HG2 . 6945 1 94 . 1 1 11 11 GLN HE21 H 1 7.447 0.003 . 1 . . . . 11 GLN HE21 . 6945 1 95 . 1 1 11 11 GLN HE22 H 1 6.856 0.009 . 1 . . . . 11 GLN HE22 . 6945 1 96 . 1 1 11 11 GLN C C 13 174.621 0.02 . 1 . . . . 11 GLN CO . 6945 1 97 . 1 1 11 11 GLN CA C 13 58.865 0.181 . 1 . . . . 11 GLN CA . 6945 1 98 . 1 1 11 11 GLN CB C 13 28.622 0.031 . 1 . . . . 11 GLN CB . 6945 1 99 . 1 1 11 11 GLN CG C 13 34.421 0.013 . 1 . . . . 11 GLN CG . 6945 1 100 . 1 1 11 11 GLN N N 15 117.256 0.119 . 1 . . . . 11 GLN N . 6945 1 101 . 1 1 11 11 GLN NE2 N 15 111.631 0.006 . 1 . . . . 11 GLN NE2 . 6945 1 102 . 1 1 12 12 ALA H H 1 8.13 0.024 . 1 . . . . 12 ALA HN . 6945 1 103 . 1 1 12 12 ALA HA H 1 4.184 0.037 . 1 . . . . 12 ALA HA . 6945 1 104 . 1 1 12 12 ALA HB1 H 1 1.545 0.012 . 1 . . . . 12 ALA QB . 6945 1 105 . 1 1 12 12 ALA HB2 H 1 1.545 0.012 . 1 . . . . 12 ALA QB . 6945 1 106 . 1 1 12 12 ALA HB3 H 1 1.545 0.012 . 1 . . . . 12 ALA QB . 6945 1 107 . 1 1 12 12 ALA C C 13 172.139 0.02 . 1 . . . . 12 ALA CO . 6945 1 108 . 1 1 12 12 ALA CA C 13 55.215 0.206 . 1 . . . . 12 ALA CA . 6945 1 109 . 1 1 12 12 ALA CB C 13 18.481 0.089 . 1 . . . . 12 ALA CB . 6945 1 110 . 1 1 12 12 ALA N N 15 123.201 0.09 . 1 . . . . 12 ALA N . 6945 1 111 . 1 1 13 13 LYS H H 1 8.349 0.024 . 1 . . . . 13 LYS HN . 6945 1 112 . 1 1 13 13 LYS HA H 1 3.599 0.024 . 1 . . . . 13 LYS HA . 6945 1 113 . 1 1 13 13 LYS HB2 H 1 1.864 0.02 . 1 . . . . 13 LYS HB2 . 6945 1 114 . 1 1 13 13 LYS HB3 H 1 1.784 0.005 . 1 . . . . 13 LYS HB3 . 6945 1 115 . 1 1 13 13 LYS HG2 H 1 1.624 0.03 . 1 . . . . 13 LYS QG . 6945 1 116 . 1 1 13 13 LYS HG3 H 1 1.624 0.03 . 1 . . . . 13 LYS QG . 6945 1 117 . 1 1 13 13 LYS HD2 H 1 1.769 0.02 . 1 . . . . 13 LYS QD . 6945 1 118 . 1 1 13 13 LYS HD3 H 1 1.769 0.02 . 1 . . . . 13 LYS QD . 6945 1 119 . 1 1 13 13 LYS HE2 H 1 2.794 0.018 . 1 . . . . 13 LYS QE . 6945 1 120 . 1 1 13 13 LYS HE3 H 1 2.794 0.018 . 1 . . . . 13 LYS QE . 6945 1 121 . 1 1 13 13 LYS CA C 13 60.605 0.17 . 1 . . . . 13 LYS CA . 6945 1 122 . 1 1 13 13 LYS CB C 13 33.638 0.051 . 1 . . . . 13 LYS CB . 6945 1 123 . 1 1 13 13 LYS CD C 13 29.186 0.02 . 1 . . . . 13 LYS CD . 6945 1 124 . 1 1 13 13 LYS N N 15 119.158 0.089 . 1 . . . . 13 LYS N . 6945 1 125 . 1 1 14 14 GLU H H 1 7.928 0.037 . 1 . . . . 14 GLU HN . 6945 1 126 . 1 1 14 14 GLU HA H 1 3.832 0.007 . 1 . . . . 14 GLU HA . 6945 1 127 . 1 1 14 14 GLU HB2 H 1 2 0.005 . 1 . . . . 14 GLU QB . 6945 1 128 . 1 1 14 14 GLU HB3 H 1 2 0.005 . 1 . . . . 14 GLU QB . 6945 1 129 . 1 1 14 14 GLU HG2 H 1 2.322 0.001 . 1 . . . . 14 GLU QG . 6945 1 130 . 1 1 14 14 GLU HG3 H 1 2.322 0.001 . 1 . . . . 14 GLU QG . 6945 1 131 . 1 1 14 14 GLU C C 13 174.03 0.02 . 1 . . . . 14 GLU CO . 6945 1 132 . 1 1 14 14 GLU CA C 13 59.608 0.219 . 1 . . . . 14 GLU CA . 6945 1 133 . 1 1 14 14 GLU CB C 13 29.698 0.072 . 1 . . . . 14 GLU CB . 6945 1 134 . 1 1 14 14 GLU CG C 13 36.538 0.056 . 1 . . . . 14 GLU CG . 6945 1 135 . 1 1 14 14 GLU N N 15 117.552 0.17 . 1 . . . . 14 GLU N . 6945 1 136 . 1 1 15 15 ALA H H 1 8.158 0.019 . 1 . . . . 15 ALA HN . 6945 1 137 . 1 1 15 15 ALA HA H 1 4.041 0.007 . 1 . . . . 15 ALA HA . 6945 1 138 . 1 1 15 15 ALA HB1 H 1 1.419 0.02 . 1 . . . . 15 ALA QB . 6945 1 139 . 1 1 15 15 ALA HB2 H 1 1.419 0.02 . 1 . . . . 15 ALA QB . 6945 1 140 . 1 1 15 15 ALA HB3 H 1 1.419 0.02 . 1 . . . . 15 ALA QB . 6945 1 141 . 1 1 15 15 ALA C C 13 175.675 0.02 . 1 . . . . 15 ALA CO . 6945 1 142 . 1 1 15 15 ALA CA C 13 54.951 0.132 . 1 . . . . 15 ALA CA . 6945 1 143 . 1 1 15 15 ALA CB C 13 18.25 0.15 . 1 . . . . 15 ALA CB . 6945 1 144 . 1 1 15 15 ALA N N 15 120.832 0.182 . 1 . . . . 15 ALA N . 6945 1 145 . 1 1 16 16 ALA H H 1 8.04 0.055 . 1 . . . . 16 ALA HN . 6945 1 146 . 1 1 16 16 ALA HA H 1 4.019 0.009 . 1 . . . . 16 ALA HA . 6945 1 147 . 1 1 16 16 ALA HB1 H 1 1.328 0.023 . 1 . . . . 16 ALA QB . 6945 1 148 . 1 1 16 16 ALA HB2 H 1 1.328 0.023 . 1 . . . . 16 ALA QB . 6945 1 149 . 1 1 16 16 ALA HB3 H 1 1.328 0.023 . 1 . . . . 16 ALA QB . 6945 1 150 . 1 1 16 16 ALA C C 13 174.243 0.02 . 1 . . . . 16 ALA CO . 6945 1 151 . 1 1 16 16 ALA CA C 13 55.189 0.228 . 1 . . . . 16 ALA CA . 6945 1 152 . 1 1 16 16 ALA CB C 13 18.81 0.119 . 1 . . . . 16 ALA CB . 6945 1 153 . 1 1 16 16 ALA N N 15 121.177 0.112 . 1 . . . . 16 ALA N . 6945 1 154 . 1 1 17 17 ILE H H 1 8.501 0.016 . 1 . . . . 17 ILE HN . 6945 1 155 . 1 1 17 17 ILE HA H 1 4.257 0.041 . 1 . . . . 17 ILE HA . 6945 1 156 . 1 1 17 17 ILE HB H 1 1.532 0.009 . 1 . . . . 17 ILE HB . 6945 1 157 . 1 1 17 17 ILE HG21 H 1 0.855 0.034 . 1 . . . . 17 ILE QG2 . 6945 1 158 . 1 1 17 17 ILE HG22 H 1 0.855 0.034 . 1 . . . . 17 ILE QG2 . 6945 1 159 . 1 1 17 17 ILE HG23 H 1 0.855 0.034 . 1 . . . . 17 ILE QG2 . 6945 1 160 . 1 1 17 17 ILE HD11 H 1 0.82 0.02 . 1 . . . . 17 ILE QD1 . 6945 1 161 . 1 1 17 17 ILE HD12 H 1 0.82 0.02 . 1 . . . . 17 ILE QD1 . 6945 1 162 . 1 1 17 17 ILE HD13 H 1 0.82 0.02 . 1 . . . . 17 ILE QD1 . 6945 1 163 . 1 1 17 17 ILE C C 13 179.421 0.02 . 1 . . . . 17 ILE CO . 6945 1 164 . 1 1 17 17 ILE CA C 13 66.349 0.02 . 1 . . . . 17 ILE CA . 6945 1 165 . 1 1 17 17 ILE CB C 13 38.236 0.02 . 1 . . . . 17 ILE CB . 6945 1 166 . 1 1 17 17 ILE N N 15 118.335 0.105 . 1 . . . . 17 ILE N . 6945 1 167 . 1 1 18 18 LYS H H 1 7.988 0.016 . 1 . . . . 18 LYS HN . 6945 1 168 . 1 1 18 18 LYS HA H 1 3.774 0.071 . 1 . . . . 18 LYS HA . 6945 1 169 . 1 1 18 18 LYS HB2 H 1 1.828 0.014 . 1 . . . . 18 LYS QB . 6945 1 170 . 1 1 18 18 LYS HB3 H 1 1.828 0.014 . 1 . . . . 18 LYS QB . 6945 1 171 . 1 1 18 18 LYS HG2 H 1 1.384 0.02 . 1 . . . . 18 LYS QG . 6945 1 172 . 1 1 18 18 LYS HG3 H 1 1.384 0.02 . 1 . . . . 18 LYS QG . 6945 1 173 . 1 1 18 18 LYS HE2 H 1 2.7 0.043 . 1 . . . . 18 LYS QE . 6945 1 174 . 1 1 18 18 LYS HE3 H 1 2.7 0.043 . 1 . . . . 18 LYS QE . 6945 1 175 . 1 1 18 18 LYS C C 13 174.018 0.02 . 1 . . . . 18 LYS CO . 6945 1 176 . 1 1 18 18 LYS CA C 13 58.152 0.132 . 1 . . . . 18 LYS CA . 6945 1 177 . 1 1 18 18 LYS CB C 13 32.643 0.126 . 1 . . . . 18 LYS CB . 6945 1 178 . 1 1 18 18 LYS N N 15 127.884 0.368 . 1 . . . . 18 LYS N . 6945 1 179 . 1 1 19 19 GLU H H 1 7.714 0.041 . 1 . . . . 19 GLU HN . 6945 1 180 . 1 1 19 19 GLU HA H 1 3.992 0.036 . 1 . . . . 19 GLU HA . 6945 1 181 . 1 1 19 19 GLU HB2 H 1 2.037 0.029 . 1 . . . . 19 GLU QB . 6945 1 182 . 1 1 19 19 GLU HB3 H 1 2.037 0.029 . 1 . . . . 19 GLU QB . 6945 1 183 . 1 1 19 19 GLU HG2 H 1 2.351 0.02 . 1 . . . . 19 GLU QG . 6945 1 184 . 1 1 19 19 GLU HG3 H 1 2.351 0.02 . 1 . . . . 19 GLU QG . 6945 1 185 . 1 1 19 19 GLU C C 13 174.683 0.02 . 1 . . . . 19 GLU CO . 6945 1 186 . 1 1 19 19 GLU CA C 13 59.303 0.177 . 1 . . . . 19 GLU CA . 6945 1 187 . 1 1 19 19 GLU CB C 13 29.889 0.15 . 1 . . . . 19 GLU CB . 6945 1 188 . 1 1 19 19 GLU CG C 13 36.493 0.02 . 1 . . . . 19 GLU CG . 6945 1 189 . 1 1 19 19 GLU N N 15 118.98 0.097 . 1 . . . . 19 GLU N . 6945 1 190 . 1 1 20 20 LEU H H 1 8.388 0.014 . 1 . . . . 20 LEU HN . 6945 1 191 . 1 1 20 20 LEU HA H 1 4.09 0.052 . 1 . . . . 20 LEU HA . 6945 1 192 . 1 1 20 20 LEU HB2 H 1 1.815 0.021 . 1 . . . . 20 LEU QB . 6945 1 193 . 1 1 20 20 LEU HB3 H 1 1.815 0.021 . 1 . . . . 20 LEU QB . 6945 1 194 . 1 1 20 20 LEU HG H 1 1.282 0.024 . 1 . . . . 20 LEU HG . 6945 1 195 . 1 1 20 20 LEU HD11 H 1 0.733 0.029 . 1 . . . . 20 LEU QD1 . 6945 1 196 . 1 1 20 20 LEU HD12 H 1 0.733 0.029 . 1 . . . . 20 LEU QD1 . 6945 1 197 . 1 1 20 20 LEU HD13 H 1 0.733 0.029 . 1 . . . . 20 LEU QD1 . 6945 1 198 . 1 1 20 20 LEU C C 13 175.033 0.02 . 1 . . . . 20 LEU CO . 6945 1 199 . 1 1 20 20 LEU CA C 13 57.81 0.134 . 1 . . . . 20 LEU CA . 6945 1 200 . 1 1 20 20 LEU CB C 13 41.561 0.088 . 1 . . . . 20 LEU CB . 6945 1 201 . 1 1 20 20 LEU CG C 13 26.812 0.166 . 1 . . . . 20 LEU CG . 6945 1 202 . 1 1 20 20 LEU CD1 C 13 23.113 0.02 . 1 . . . . 20 LEU CD1 . 6945 1 203 . 1 1 20 20 LEU N N 15 117.317 0.098 . 1 . . . . 20 LEU N . 6945 1 204 . 1 1 21 21 LYS H H 1 8.585 0.015 . 1 . . . . 21 LYS HN . 6945 1 205 . 1 1 21 21 LYS HA H 1 4.029 0.018 . 1 . . . . 21 LYS HA . 6945 1 206 . 1 1 21 21 LYS HB2 H 1 1.83 0.01 . 1 . . . . 21 LYS QB . 6945 1 207 . 1 1 21 21 LYS HB3 H 1 1.83 0.01 . 1 . . . . 21 LYS QB . 6945 1 208 . 1 1 21 21 LYS HG2 H 1 1.501 0.02 . 1 . . . . 21 LYS QG . 6945 1 209 . 1 1 21 21 LYS HG3 H 1 1.501 0.02 . 1 . . . . 21 LYS QG . 6945 1 210 . 1 1 21 21 LYS HE2 H 1 2.839 0.013 . 1 . . . . 21 LYS QE . 6945 1 211 . 1 1 21 21 LYS HE3 H 1 2.839 0.013 . 1 . . . . 21 LYS QE . 6945 1 212 . 1 1 21 21 LYS C C 13 173.268 0.02 . 1 . . . . 21 LYS CO . 6945 1 213 . 1 1 21 21 LYS CA C 13 59.831 0.271 . 1 . . . . 21 LYS CA . 6945 1 214 . 1 1 21 21 LYS CB C 13 32.391 0.195 . 1 . . . . 21 LYS CB . 6945 1 215 . 1 1 21 21 LYS CG C 13 26.221 0.02 . 1 . . . . 21 LYS CG . 6945 1 216 . 1 1 21 21 LYS CD C 13 29.675 0.02 . 1 . . . . 21 LYS CD . 6945 1 217 . 1 1 21 21 LYS CE C 13 42.162 0.041 . 1 . . . . 21 LYS CE . 6945 1 218 . 1 1 21 21 LYS N N 15 119.361 0.18 . 1 . . . . 21 LYS N . 6945 1 219 . 1 1 22 22 GLN H H 1 7.638 0.012 . 1 . . . . 22 GLN HN . 6945 1 220 . 1 1 22 22 GLN HA H 1 3.987 0.043 . 1 . . . . 22 GLN HA . 6945 1 221 . 1 1 22 22 GLN HB2 H 1 1.868 0.007 . 1 . . . . 22 GLN QB . 6945 1 222 . 1 1 22 22 GLN HB3 H 1 1.868 0.007 . 1 . . . . 22 GLN QB . 6945 1 223 . 1 1 22 22 GLN HG2 H 1 2.277 0.058 . 1 . . . . 22 GLN QG . 6945 1 224 . 1 1 22 22 GLN HG3 H 1 2.277 0.058 . 1 . . . . 22 GLN QG . 6945 1 225 . 1 1 22 22 GLN HE21 H 1 7.332 0.047 . 1 . . . . 22 GLN HE21 . 6945 1 226 . 1 1 22 22 GLN HE22 H 1 6.712 0.043 . 1 . . . . 22 GLN HE22 . 6945 1 227 . 1 1 22 22 GLN C C 13 176.618 0.02 . 1 . . . . 22 GLN CO . 6945 1 228 . 1 1 22 22 GLN CA C 13 58.01 0.213 . 1 . . . . 22 GLN CA . 6945 1 229 . 1 1 22 22 GLN CB C 13 28.406 0.036 . 1 . . . . 22 GLN CB . 6945 1 230 . 1 1 22 22 GLN CG C 13 33.746 0.02 . 1 . . . . 22 GLN CG . 6945 1 231 . 1 1 22 22 GLN N N 15 118.475 0.122 . 1 . . . . 22 GLN N . 6945 1 232 . 1 1 22 22 GLN NE2 N 15 111.523 0.005 . 1 . . . . 22 GLN NE2 . 6945 1 233 . 1 1 23 23 TYR H H 1 7.515 0.038 . 1 . . . . 23 TYR HN . 6945 1 234 . 1 1 23 23 TYR HA H 1 4.486 0.024 . 1 . . . . 23 TYR HA . 6945 1 235 . 1 1 23 23 TYR HB2 H 1 3.319 0.05 . 1 . . . . 23 TYR HB2 . 6945 1 236 . 1 1 23 23 TYR HB3 H 1 2.654 0.038 . 1 . . . . 23 TYR HB3 . 6945 1 237 . 1 1 23 23 TYR HD1 H 1 7.114 0.017 . 1 . . . . 23 TYR QD . 6945 1 238 . 1 1 23 23 TYR HD2 H 1 7.114 0.017 . 1 . . . . 23 TYR QD . 6945 1 239 . 1 1 23 23 TYR HE1 H 1 6.726 0.101 . 1 . . . . 23 TYR QE . 6945 1 240 . 1 1 23 23 TYR HE2 H 1 6.726 0.101 . 1 . . . . 23 TYR QE . 6945 1 241 . 1 1 23 23 TYR C C 13 177.09 0.02 . 1 . . . . 23 TYR CO . 6945 1 242 . 1 1 23 23 TYR CA C 13 57.944 0.199 . 1 . . . . 23 TYR CA . 6945 1 243 . 1 1 23 23 TYR CB C 13 39.096 0.086 . 1 . . . . 23 TYR CB . 6945 1 244 . 1 1 23 23 TYR N N 15 116.374 0.105 . 1 . . . . 23 TYR N . 6945 1 245 . 1 1 24 24 GLY H H 1 7.864 0.032 . 1 . . . . 24 GLY HN . 6945 1 246 . 1 1 24 24 GLY HA2 H 1 3.932 0.01 . 1 . . . . 24 GLY HA1 . 6945 1 247 . 1 1 24 24 GLY HA3 H 1 3.816 0.002 . 1 . . . . 24 GLY HA2 . 6945 1 248 . 1 1 24 24 GLY C C 13 178.619 0.02 . 1 . . . . 24 GLY CO . 6945 1 249 . 1 1 24 24 GLY CA C 13 46.59 0.098 . 1 . . . . 24 GLY CA . 6945 1 250 . 1 1 24 24 GLY N N 15 107.506 0.141 . 1 . . . . 24 GLY N . 6945 1 251 . 1 1 25 25 ILE H H 1 7.195 0.046 . 1 . . . . 25 ILE HN . 6945 1 252 . 1 1 25 25 ILE HA H 1 3.986 0.006 . 1 . . . . 25 ILE HA . 6945 1 253 . 1 1 25 25 ILE HB H 1 1.768 0.02 . 1 . . . . 25 ILE HB . 6945 1 254 . 1 1 25 25 ILE HG12 H 1 1.295 0.029 . 1 . . . . 25 ILE QG1 . 6945 1 255 . 1 1 25 25 ILE HG13 H 1 1.295 0.029 . 1 . . . . 25 ILE QG1 . 6945 1 256 . 1 1 25 25 ILE HG21 H 1 0.95 0.018 . 1 . . . . 25 ILE QG2 . 6945 1 257 . 1 1 25 25 ILE HG22 H 1 0.95 0.018 . 1 . . . . 25 ILE QG2 . 6945 1 258 . 1 1 25 25 ILE HG23 H 1 0.95 0.018 . 1 . . . . 25 ILE QG2 . 6945 1 259 . 1 1 25 25 ILE HD11 H 1 0.667 0.011 . 1 . . . . 25 ILE QD1 . 6945 1 260 . 1 1 25 25 ILE HD12 H 1 0.667 0.011 . 1 . . . . 25 ILE QD1 . 6945 1 261 . 1 1 25 25 ILE HD13 H 1 0.667 0.011 . 1 . . . . 25 ILE QD1 . 6945 1 262 . 1 1 25 25 ILE C C 13 177.491 0.02 . 1 . . . . 25 ILE CO . 6945 1 263 . 1 1 25 25 ILE CA C 13 60.652 0.163 . 1 . . . . 25 ILE CA . 6945 1 264 . 1 1 25 25 ILE CB C 13 37.888 0.085 . 1 . . . . 25 ILE CB . 6945 1 265 . 1 1 25 25 ILE CG1 C 13 27.403 0.118 . 1 . . . . 25 ILE CG1 . 6945 1 266 . 1 1 25 25 ILE CG2 C 13 19.187 0.054 . 1 . . . . 25 ILE CG2 . 6945 1 267 . 1 1 25 25 ILE CD1 C 13 12.944 0.052 . 1 . . . . 25 ILE CD1 . 6945 1 268 . 1 1 25 25 ILE N N 15 117.904 0.076 . 1 . . . . 25 ILE N . 6945 1 269 . 1 1 26 26 GLY H H 1 8.577 0.06 . 1 . . . . 26 GLY HN . 6945 1 270 . 1 1 26 26 GLY HA2 H 1 4.249 0.066 . 1 . . . . 26 GLY HA1 . 6945 1 271 . 1 1 26 26 GLY HA3 H 1 3.949 0.005 . 1 . . . . 26 GLY HA2 . 6945 1 272 . 1 1 26 26 GLY C C 13 178.846 0.02 . 1 . . . . 26 GLY CO . 6945 1 273 . 1 1 26 26 GLY CA C 13 45.171 0.11 . 1 . . . . 26 GLY CA . 6945 1 274 . 1 1 26 26 GLY N N 15 111.181 0.126 . 1 . . . . 26 GLY N . 6945 1 275 . 1 1 27 27 ASP H H 1 8.425 0.037 . 1 . . . . 27 ASP HN . 6945 1 276 . 1 1 27 27 ASP HA H 1 4.172 0.055 . 1 . . . . 27 ASP HA . 6945 1 277 . 1 1 27 27 ASP HB2 H 1 2.546 0.008 . 1 . . . . 27 ASP QB . 6945 1 278 . 1 1 27 27 ASP HB3 H 1 2.546 0.008 . 1 . . . . 27 ASP QB . 6945 1 279 . 1 1 27 27 ASP C C 13 175.784 0.02 . 1 . . . . 27 ASP CO . 6945 1 280 . 1 1 27 27 ASP CA C 13 57.484 0.19 . 1 . . . . 27 ASP CA . 6945 1 281 . 1 1 27 27 ASP CB C 13 41.474 0.092 . 1 . . . . 27 ASP CB . 6945 1 282 . 1 1 27 27 ASP N N 15 118.791 0.098 . 1 . . . . 27 ASP N . 6945 1 283 . 1 1 28 28 TYR H H 1 8.651 0.02 . 1 . . . . 28 TYR HN . 6945 1 284 . 1 1 28 28 TYR HA H 1 3.92 0.004 . 1 . . . . 28 TYR HA . 6945 1 285 . 1 1 28 28 TYR HB2 H 1 2.997 0.015 . 1 . . . . 28 TYR HB2 . 6945 1 286 . 1 1 28 28 TYR HB3 H 1 2.372 0.025 . 1 . . . . 28 TYR HB3 . 6945 1 287 . 1 1 28 28 TYR HD1 H 1 7.069 0.026 . 1 . . . . 28 TYR QD . 6945 1 288 . 1 1 28 28 TYR HD2 H 1 7.069 0.026 . 1 . . . . 28 TYR QD . 6945 1 289 . 1 1 28 28 TYR HE1 H 1 6.466 0.131 . 1 . . . . 28 TYR QE . 6945 1 290 . 1 1 28 28 TYR HE2 H 1 6.466 0.131 . 1 . . . . 28 TYR QE . 6945 1 291 . 1 1 28 28 TYR C C 13 176.603 0.02 . 1 . . . . 28 TYR CO . 6945 1 292 . 1 1 28 28 TYR CA C 13 61.388 0.158 . 1 . . . . 28 TYR CA . 6945 1 293 . 1 1 28 28 TYR CB C 13 38.697 0.462 . 1 . . . . 28 TYR CB . 6945 1 294 . 1 1 28 28 TYR N N 15 119.688 0.094 . 1 . . . . 28 TYR N . 6945 1 295 . 1 1 29 29 TYR H H 1 7.185 0.027 . 1 . . . . 29 TYR HN . 6945 1 296 . 1 1 29 29 TYR HA H 1 3.931 0.008 . 1 . . . . 29 TYR HA . 6945 1 297 . 1 1 29 29 TYR HB2 H 1 2.813 0.016 . 1 . . . . 29 TYR HB2 . 6945 1 298 . 1 1 29 29 TYR HB3 H 1 1.773 0.009 . 1 . . . . 29 TYR HB3 . 6945 1 299 . 1 1 29 29 TYR HD1 H 1 7.013 0.01 . 1 . . . . 29 TYR QD . 6945 1 300 . 1 1 29 29 TYR HD2 H 1 7.013 0.01 . 1 . . . . 29 TYR QD . 6945 1 301 . 1 1 29 29 TYR HE1 H 1 6.299 0.205 . 1 . . . . 29 TYR QE . 6945 1 302 . 1 1 29 29 TYR HE2 H 1 6.299 0.205 . 1 . . . . 29 TYR QE . 6945 1 303 . 1 1 29 29 TYR C C 13 176.503 0.02 . 1 . . . . 29 TYR CO . 6945 1 304 . 1 1 29 29 TYR CA C 13 60.711 0.158 . 1 . . . . 29 TYR CA . 6945 1 305 . 1 1 29 29 TYR CB C 13 39.282 0.434 . 1 . . . . 29 TYR CB . 6945 1 306 . 1 1 29 29 TYR N N 15 115.27 0.114 . 1 . . . . 29 TYR N . 6945 1 307 . 1 1 30 30 ILE H H 1 7.425 0.029 . 1 . . . . 30 ILE HN . 6945 1 308 . 1 1 30 30 ILE HA H 1 3.34 0.019 . 1 . . . . 30 ILE HA . 6945 1 309 . 1 1 30 30 ILE HB H 1 1.798 0.016 . 1 . . . . 30 ILE HB . 6945 1 310 . 1 1 30 30 ILE HG12 H 1 1.48 0.019 . 1 . . . . 30 ILE QG1 . 6945 1 311 . 1 1 30 30 ILE HG13 H 1 1.48 0.019 . 1 . . . . 30 ILE QG1 . 6945 1 312 . 1 1 30 30 ILE HG21 H 1 0.809 0.022 . 1 . . . . 30 ILE QG2 . 6945 1 313 . 1 1 30 30 ILE HG22 H 1 0.809 0.022 . 1 . . . . 30 ILE QG2 . 6945 1 314 . 1 1 30 30 ILE HG23 H 1 0.809 0.022 . 1 . . . . 30 ILE QG2 . 6945 1 315 . 1 1 30 30 ILE HD11 H 1 0.764 0.014 . 1 . . . . 30 ILE QD1 . 6945 1 316 . 1 1 30 30 ILE HD12 H 1 0.764 0.014 . 1 . . . . 30 ILE QD1 . 6945 1 317 . 1 1 30 30 ILE HD13 H 1 0.764 0.014 . 1 . . . . 30 ILE QD1 . 6945 1 318 . 1 1 30 30 ILE C C 13 175.915 0.02 . 1 . . . . 30 ILE CO . 6945 1 319 . 1 1 30 30 ILE CA C 13 65.358 0.08 . 1 . . . . 30 ILE CA . 6945 1 320 . 1 1 30 30 ILE CB C 13 38.001 0.311 . 1 . . . . 30 ILE CB . 6945 1 321 . 1 1 30 30 ILE CG1 C 13 29.544 0.141 . 1 . . . . 30 ILE CG1 . 6945 1 322 . 1 1 30 30 ILE CG2 C 13 17.728 0.169 . 1 . . . . 30 ILE CG2 . 6945 1 323 . 1 1 30 30 ILE CD1 C 13 10.607 0.02 . 1 . . . . 30 ILE CD1 . 6945 1 324 . 1 1 30 30 ILE N N 15 120.522 0.077 . 1 . . . . 30 ILE N . 6945 1 325 . 1 1 31 31 LYS H H 1 7.941 0.03 . 1 . . . . 31 LYS HN . 6945 1 326 . 1 1 31 31 LYS HA H 1 3.853 0.054 . 1 . . . . 31 LYS HA . 6945 1 327 . 1 1 31 31 LYS HB2 H 1 1.636 0.029 . 1 . . . . 31 LYS QB . 6945 1 328 . 1 1 31 31 LYS HB3 H 1 1.636 0.029 . 1 . . . . 31 LYS QB . 6945 1 329 . 1 1 31 31 LYS HG2 H 1 1.308 0.008 . 1 . . . . 31 LYS QG . 6945 1 330 . 1 1 31 31 LYS HG3 H 1 1.308 0.008 . 1 . . . . 31 LYS QG . 6945 1 331 . 1 1 31 31 LYS HE2 H 1 2.796 0.014 . 1 . . . . 31 LYS QE . 6945 1 332 . 1 1 31 31 LYS HE3 H 1 2.796 0.014 . 1 . . . . 31 LYS QE . 6945 1 333 . 1 1 31 31 LYS C C 13 174.442 0.02 . 1 . . . . 31 LYS CO . 6945 1 334 . 1 1 31 31 LYS CA C 13 59.688 0.257 . 1 . . . . 31 LYS CA . 6945 1 335 . 1 1 31 31 LYS CB C 13 31.938 0.134 . 1 . . . . 31 LYS CB . 6945 1 336 . 1 1 31 31 LYS CG C 13 25.632 0.026 . 1 . . . . 31 LYS CG . 6945 1 337 . 1 1 31 31 LYS CD C 13 29.373 0.02 . 1 . . . . 31 LYS CD . 6945 1 338 . 1 1 31 31 LYS CE C 13 42.097 0.024 . 1 . . . . 31 LYS CE . 6945 1 339 . 1 1 31 31 LYS N N 15 118.817 0.18 . 1 . . . . 31 LYS N . 6945 1 340 . 1 1 32 32 LEU H H 1 7.108 0.092 . 1 . . . . 32 LEU HN . 6945 1 341 . 1 1 32 32 LEU HA H 1 3.774 0.052 . 1 . . . . 32 LEU HA . 6945 1 342 . 1 1 32 32 LEU HB2 H 1 1.782 0.016 . 1 . . . . 32 LEU HB2 . 6945 1 343 . 1 1 32 32 LEU HB3 H 1 1.347 0.008 . 1 . . . . 32 LEU HB3 . 6945 1 344 . 1 1 32 32 LEU HG H 1 1.436 0.03 . 1 . . . . 32 LEU HG . 6945 1 345 . 1 1 32 32 LEU HD11 H 1 0.675 0.03 . 1 . . . . 32 LEU QD1 . 6945 1 346 . 1 1 32 32 LEU HD12 H 1 0.675 0.03 . 1 . . . . 32 LEU QD1 . 6945 1 347 . 1 1 32 32 LEU HD13 H 1 0.675 0.03 . 1 . . . . 32 LEU QD1 . 6945 1 348 . 1 1 32 32 LEU C C 13 173.087 0.02 . 1 . . . . 32 LEU CO . 6945 1 349 . 1 1 32 32 LEU CA C 13 58.02 0.194 . 1 . . . . 32 LEU CA . 6945 1 350 . 1 1 32 32 LEU CB C 13 41.909 0.106 . 1 . . . . 32 LEU CB . 6945 1 351 . 1 1 32 32 LEU CG C 13 26.04 0.296 . 1 . . . . 32 LEU CG . 6945 1 352 . 1 1 32 32 LEU CD1 C 13 22.465 0.112 . 1 . . . . 32 LEU CD1 . 6945 1 353 . 1 1 32 32 LEU N N 15 117.3 0.104 . 1 . . . . 32 LEU N . 6945 1 354 . 1 1 33 33 ILE H H 1 7.723 0.032 . 1 . . . . 33 ILE HN . 6945 1 355 . 1 1 33 33 ILE HA H 1 3.507 0.01 . 1 . . . . 33 ILE HA . 6945 1 356 . 1 1 33 33 ILE HB H 1 2.074 0.058 . 1 . . . . 33 ILE HB . 6945 1 357 . 1 1 33 33 ILE HG12 H 1 1.348 0.016 . 1 . . . . 33 ILE QG1 . 6945 1 358 . 1 1 33 33 ILE HG13 H 1 1.348 0.016 . 1 . . . . 33 ILE QG1 . 6945 1 359 . 1 1 33 33 ILE HG21 H 1 1.176 0.076 . 1 . . . . 33 ILE QG2 . 6945 1 360 . 1 1 33 33 ILE HG22 H 1 1.176 0.076 . 1 . . . . 33 ILE QG2 . 6945 1 361 . 1 1 33 33 ILE HG23 H 1 1.176 0.076 . 1 . . . . 33 ILE QG2 . 6945 1 362 . 1 1 33 33 ILE HD11 H 1 0.787 0.066 . 1 . . . . 33 ILE QD1 . 6945 1 363 . 1 1 33 33 ILE HD12 H 1 0.787 0.066 . 1 . . . . 33 ILE QD1 . 6945 1 364 . 1 1 33 33 ILE HD13 H 1 0.787 0.066 . 1 . . . . 33 ILE QD1 . 6945 1 365 . 1 1 33 33 ILE C C 13 175.345 0.02 . 1 . . . . 33 ILE CO . 6945 1 366 . 1 1 33 33 ILE CA C 13 63.656 0.208 . 1 . . . . 33 ILE CA . 6945 1 367 . 1 1 33 33 ILE CB C 13 36.236 0.078 . 1 . . . . 33 ILE CB . 6945 1 368 . 1 1 33 33 ILE CG1 C 13 28.656 0.026 . 1 . . . . 33 ILE CG1 . 6945 1 369 . 1 1 33 33 ILE CG2 C 13 18.302 0.02 . 1 . . . . 33 ILE CG2 . 6945 1 370 . 1 1 33 33 ILE N N 15 119.145 0.106 . 1 . . . . 33 ILE N . 6945 1 371 . 1 1 34 34 ASN H H 1 8.157 0.027 . 1 . . . . 34 ASN HN . 6945 1 372 . 1 1 34 34 ASN HA H 1 4.384 0.068 . 1 . . . . 34 ASN HA . 6945 1 373 . 1 1 34 34 ASN HB2 H 1 2.643 0.011 . 1 . . . . 34 ASN QB . 6945 1 374 . 1 1 34 34 ASN HB3 H 1 2.643 0.011 . 1 . . . . 34 ASN QB . 6945 1 375 . 1 1 34 34 ASN HD21 H 1 7.545 0.014 . 1 . . . . 34 ASN HD21 . 6945 1 376 . 1 1 34 34 ASN HD22 H 1 7.056 0.009 . 1 . . . . 34 ASN HD22 . 6945 1 377 . 1 1 34 34 ASN C C 13 176.221 0.02 . 1 . . . . 34 ASN CO . 6945 1 378 . 1 1 34 34 ASN CA C 13 55.699 0.168 . 1 . . . . 34 ASN CA . 6945 1 379 . 1 1 34 34 ASN CB C 13 38.437 0.071 . 1 . . . . 34 ASN CB . 6945 1 380 . 1 1 34 34 ASN N N 15 115.7 0.115 . 1 . . . . 34 ASN N . 6945 1 381 . 1 1 34 34 ASN ND2 N 15 112.874 0.041 . 1 . . . . 34 ASN ND2 . 6945 1 382 . 1 1 35 35 ASN H H 1 7.665 0.043 . 1 . . . . 35 ASN HN . 6945 1 383 . 1 1 35 35 ASN HA H 1 4.7 0.086 . 1 . . . . 35 ASN HA . 6945 1 384 . 1 1 35 35 ASN HB2 H 1 2.741 0.048 . 1 . . . . 35 ASN QB . 6945 1 385 . 1 1 35 35 ASN HB3 H 1 2.741 0.048 . 1 . . . . 35 ASN QB . 6945 1 386 . 1 1 35 35 ASN HD21 H 1 7.822 0.009 . 1 . . . . 35 ASN HD21 . 6945 1 387 . 1 1 35 35 ASN HD22 H 1 6.963 0.011 . 1 . . . . 35 ASN HD22 . 6945 1 388 . 1 1 35 35 ASN C C 13 177.961 0.02 . 1 . . . . 35 ASN CO . 6945 1 389 . 1 1 35 35 ASN CA C 13 52.957 0.23 . 1 . . . . 35 ASN CA . 6945 1 390 . 1 1 35 35 ASN CB C 13 39.394 0.125 . 1 . . . . 35 ASN CB . 6945 1 391 . 1 1 35 35 ASN N N 15 116.989 0.105 . 1 . . . . 35 ASN N . 6945 1 392 . 1 1 35 35 ASN ND2 N 15 113.13 0.006 . 1 . . . . 35 ASN ND2 . 6945 1 393 . 1 1 36 36 ALA H H 1 7.49 0.04 . 1 . . . . 36 ALA HN . 6945 1 394 . 1 1 36 36 ALA HA H 1 4.147 0.003 . 1 . . . . 36 ALA HA . 6945 1 395 . 1 1 36 36 ALA HB1 H 1 1.373 0.006 . 1 . . . . 36 ALA QB . 6945 1 396 . 1 1 36 36 ALA HB2 H 1 1.373 0.006 . 1 . . . . 36 ALA QB . 6945 1 397 . 1 1 36 36 ALA HB3 H 1 1.373 0.006 . 1 . . . . 36 ALA QB . 6945 1 398 . 1 1 36 36 ALA C C 13 175.547 0.02 . 1 . . . . 36 ALA CO . 6945 1 399 . 1 1 36 36 ALA CA C 13 53.46 0.133 . 1 . . . . 36 ALA CA . 6945 1 400 . 1 1 36 36 ALA CB C 13 19.51 0.121 . 1 . . . . 36 ALA CB . 6945 1 401 . 1 1 36 36 ALA N N 15 124.671 0.078 . 1 . . . . 36 ALA N . 6945 1 402 . 1 1 37 37 LYS H H 1 8.712 0.052 . 1 . . . . 37 LYS HN . 6945 1 403 . 1 1 37 37 LYS HA H 1 4.287 0.04 . 1 . . . . 37 LYS HA . 6945 1 404 . 1 1 37 37 LYS HB2 H 1 1.948 0.01 . 1 . . . . 37 LYS HB2 . 6945 1 405 . 1 1 37 37 LYS HB3 H 1 1.676 0.029 . 1 . . . . 37 LYS HB3 . 6945 1 406 . 1 1 37 37 LYS HG2 H 1 1.441 0.003 . 1 . . . . 37 LYS QG . 6945 1 407 . 1 1 37 37 LYS HG3 H 1 1.441 0.003 . 1 . . . . 37 LYS QG . 6945 1 408 . 1 1 37 37 LYS HD2 H 1 1.69 0.02 . 1 . . . . 37 LYS QD . 6945 1 409 . 1 1 37 37 LYS HD3 H 1 1.69 0.02 . 1 . . . . 37 LYS QD . 6945 1 410 . 1 1 37 37 LYS HE2 H 1 2.943 0.017 . 1 . . . . 37 LYS QE . 6945 1 411 . 1 1 37 37 LYS HE3 H 1 2.943 0.017 . 1 . . . . 37 LYS QE . 6945 1 412 . 1 1 37 37 LYS C C 13 176.735 0.02 . 1 . . . . 37 LYS CO . 6945 1 413 . 1 1 37 37 LYS CA C 13 56.628 0.272 . 1 . . . . 37 LYS CA . 6945 1 414 . 1 1 37 37 LYS CB C 13 35.187 0.057 . 1 . . . . 37 LYS CB . 6945 1 415 . 1 1 37 37 LYS CG C 13 25.32 0.02 . 1 . . . . 37 LYS CG . 6945 1 416 . 1 1 37 37 LYS CD C 13 28.936 0.02 . 1 . . . . 37 LYS CD . 6945 1 417 . 1 1 37 37 LYS CE C 13 42.355 0.023 . 1 . . . . 37 LYS CE . 6945 1 418 . 1 1 37 37 LYS N N 15 116.47 0.116 . 1 . . . . 37 LYS N . 6945 1 419 . 1 1 38 38 THR H H 1 7.352 0.048 . 1 . . . . 38 THR HN . 6945 1 420 . 1 1 38 38 THR HA H 1 4.754 0.045 . 1 . . . . 38 THR HA . 6945 1 421 . 1 1 38 38 THR HB H 1 4.545 0.02 . 1 . . . . 38 THR HB . 6945 1 422 . 1 1 38 38 THR HG21 H 1 1.11 0.017 . 1 . . . . 38 THR QG2 . 6945 1 423 . 1 1 38 38 THR HG22 H 1 1.11 0.017 . 1 . . . . 38 THR QG2 . 6945 1 424 . 1 1 38 38 THR HG23 H 1 1.11 0.017 . 1 . . . . 38 THR QG2 . 6945 1 425 . 1 1 38 38 THR C C 13 178.967 0.02 . 1 . . . . 38 THR CO . 6945 1 426 . 1 1 38 38 THR CA C 13 58.574 0.253 . 1 . . . . 38 THR CA . 6945 1 427 . 1 1 38 38 THR CB C 13 72.912 0.354 . 1 . . . . 38 THR CB . 6945 1 428 . 1 1 38 38 THR CG2 C 13 22.014 0.04 . 1 . . . . 38 THR CG2 . 6945 1 429 . 1 1 38 38 THR N N 15 105.504 0.143 . 1 . . . . 38 THR N . 6945 1 430 . 1 1 39 39 VAL H H 1 9.18 0.033 . 1 . . . . 39 VAL HN . 6945 1 431 . 1 1 39 39 VAL HA H 1 3.292 0.015 . 1 . . . . 39 VAL HA . 6945 1 432 . 1 1 39 39 VAL HB H 1 1.97 0.032 . 1 . . . . 39 VAL HB . 6945 1 433 . 1 1 39 39 VAL HG11 H 1 0.887 0.015 . 1 . . . . 39 VAL QG1 . 6945 1 434 . 1 1 39 39 VAL HG12 H 1 0.887 0.015 . 1 . . . . 39 VAL QG1 . 6945 1 435 . 1 1 39 39 VAL HG13 H 1 0.887 0.015 . 1 . . . . 39 VAL QG1 . 6945 1 436 . 1 1 39 39 VAL C C 13 175.199 0.02 . 1 . . . . 39 VAL CO . 6945 1 437 . 1 1 39 39 VAL CA C 13 67.387 0.202 . 1 . . . . 39 VAL CA . 6945 1 438 . 1 1 39 39 VAL CB C 13 31.703 0.182 . 1 . . . . 39 VAL CB . 6945 1 439 . 1 1 39 39 VAL CG1 C 13 22.553 0.021 . 1 . . . . 39 VAL CG1 . 6945 1 440 . 1 1 39 39 VAL CG2 C 13 21.596 0.02 . 1 . . . . 39 VAL CG2 . 6945 1 441 . 1 1 39 39 VAL N N 15 123.106 0.144 . 1 . . . . 39 VAL N . 6945 1 442 . 1 1 40 40 GLU H H 1 9.178 0.038 . 1 . . . . 40 GLU HN . 6945 1 443 . 1 1 40 40 GLU HA H 1 3.983 0.009 . 1 . . . . 40 GLU HA . 6945 1 444 . 1 1 40 40 GLU HB2 H 1 1.917 0.013 . 1 . . . . 40 GLU QB . 6945 1 445 . 1 1 40 40 GLU HB3 H 1 1.917 0.013 . 1 . . . . 40 GLU QB . 6945 1 446 . 1 1 40 40 GLU HG2 H 1 2.348 0.046 . 1 . . . . 40 GLU QG . 6945 1 447 . 1 1 40 40 GLU HG3 H 1 2.348 0.046 . 1 . . . . 40 GLU QG . 6945 1 448 . 1 1 40 40 GLU C C 13 174.034 0.02 . 1 . . . . 40 GLU CO . 6945 1 449 . 1 1 40 40 GLU CA C 13 60.162 0.18 . 1 . . . . 40 GLU CA . 6945 1 450 . 1 1 40 40 GLU CB C 13 28.427 0.04 . 1 . . . . 40 GLU CB . 6945 1 451 . 1 1 40 40 GLU CG C 13 36.737 0.145 . 1 . . . . 40 GLU CG . 6945 1 452 . 1 1 40 40 GLU N N 15 120.519 0.088 . 1 . . . . 40 GLU N . 6945 1 453 . 1 1 41 41 GLY H H 1 8.351 0.026 . 1 . . . . 41 GLY HN . 6945 1 454 . 1 1 41 41 GLY HA2 H 1 3.77 0.005 . 1 . . . . 41 GLY HA# . 6945 1 455 . 1 1 41 41 GLY HA3 H 1 3.77 0.005 . 1 . . . . 41 GLY HA# . 6945 1 456 . 1 1 41 41 GLY C C 13 176.881 0.02 . 1 . . . . 41 GLY CO . 6945 1 457 . 1 1 41 41 GLY CA C 13 46.557 0.125 . 1 . . . . 41 GLY CA . 6945 1 458 . 1 1 41 41 GLY N N 15 110.285 0.127 . 1 . . . . 41 GLY N . 6945 1 459 . 1 1 42 42 VAL H H 1 7.886 0.032 . 1 . . . . 42 VAL HN . 6945 1 460 . 1 1 42 42 VAL HA H 1 3.819 0.047 . 1 . . . . 42 VAL HA . 6945 1 461 . 1 1 42 42 VAL HB H 1 2.257 0.046 . 1 . . . . 42 VAL HB . 6945 1 462 . 1 1 42 42 VAL HG11 H 1 0.806 0.034 . 1 . . . . 42 VAL QG1 . 6945 1 463 . 1 1 42 42 VAL HG12 H 1 0.806 0.034 . 1 . . . . 42 VAL QG1 . 6945 1 464 . 1 1 42 42 VAL HG13 H 1 0.806 0.034 . 1 . . . . 42 VAL QG1 . 6945 1 465 . 1 1 42 42 VAL C C 13 176.658 0.02 . 1 . . . . 42 VAL CO . 6945 1 466 . 1 1 42 42 VAL CA C 13 67.468 0.032 . 1 . . . . 42 VAL CA . 6945 1 467 . 1 1 42 42 VAL CB C 13 31.86 0.1 . 1 . . . . 42 VAL CB . 6945 1 468 . 1 1 42 42 VAL CG1 C 13 25.112 0.04 . 1 . . . . 42 VAL CG1 . 6945 1 469 . 1 1 42 42 VAL CG2 C 13 22.153 0.02 . 1 . . . . 42 VAL CG2 . 6945 1 470 . 1 1 42 42 VAL N N 15 123.101 0.064 . 1 . . . . 42 VAL N . 6945 1 471 . 1 1 43 43 GLU H H 1 7.921 0.034 . 1 . . . . 43 GLU HN . 6945 1 472 . 1 1 43 43 GLU HA H 1 3.831 0.009 . 1 . . . . 43 GLU HA . 6945 1 473 . 1 1 43 43 GLU HB2 H 1 1.97 0.032 . 1 . . . . 43 GLU QB . 6945 1 474 . 1 1 43 43 GLU HB3 H 1 1.97 0.032 . 1 . . . . 43 GLU QB . 6945 1 475 . 1 1 43 43 GLU HG2 H 1 2.193 0.012 . 1 . . . . 43 GLU QG . 6945 1 476 . 1 1 43 43 GLU HG3 H 1 2.193 0.012 . 1 . . . . 43 GLU QG . 6945 1 477 . 1 1 43 43 GLU C C 13 174.678 0.02 . 1 . . . . 43 GLU CO . 6945 1 478 . 1 1 43 43 GLU CA C 13 59.563 0.259 . 1 . . . . 43 GLU CA . 6945 1 479 . 1 1 43 43 GLU CB C 13 29.423 0.024 . 1 . . . . 43 GLU CB . 6945 1 480 . 1 1 43 43 GLU CG C 13 36.003 0.144 . 1 . . . . 43 GLU CG . 6945 1 481 . 1 1 43 43 GLU N N 15 118.686 0.242 . 1 . . . . 43 GLU N . 6945 1 482 . 1 1 44 44 SER H H 1 8.416 0.023 . 1 . . . . 44 SER HN . 6945 1 483 . 1 1 44 44 SER HA H 1 4.136 0.011 . 1 . . . . 44 SER HA . 6945 1 484 . 1 1 44 44 SER HB2 H 1 3.865 0.005 . 1 . . . . 44 SER QB . 6945 1 485 . 1 1 44 44 SER HB3 H 1 3.865 0.005 . 1 . . . . 44 SER QB . 6945 1 486 . 1 1 44 44 SER C C 13 175.806 0.02 . 1 . . . . 44 SER CO . 6945 1 487 . 1 1 44 44 SER CA C 13 61.667 0.081 . 1 . . . . 44 SER CA . 6945 1 488 . 1 1 44 44 SER CB C 13 62.679 0.166 . 1 . . . . 44 SER CB . 6945 1 489 . 1 1 44 44 SER N N 15 113.679 0.115 . 1 . . . . 44 SER N . 6945 1 490 . 1 1 45 45 LEU H H 1 7.802 0.072 . 1 . . . . 45 LEU HN . 6945 1 491 . 1 1 45 45 LEU HA H 1 4.074 0.012 . 1 . . . . 45 LEU HA . 6945 1 492 . 1 1 45 45 LEU HB2 H 1 1.78 0.008 . 1 . . . . 45 LEU QB . 6945 1 493 . 1 1 45 45 LEU HB3 H 1 1.78 0.008 . 1 . . . . 45 LEU QB . 6945 1 494 . 1 1 45 45 LEU HG H 1 1.261 0.042 . 1 . . . . 45 LEU HG . 6945 1 495 . 1 1 45 45 LEU HD11 H 1 0.752 0.026 . 1 . . . . 45 LEU QD1 . 6945 1 496 . 1 1 45 45 LEU HD12 H 1 0.752 0.026 . 1 . . . . 45 LEU QD1 . 6945 1 497 . 1 1 45 45 LEU HD13 H 1 0.752 0.026 . 1 . . . . 45 LEU QD1 . 6945 1 498 . 1 1 45 45 LEU C C 13 173.429 0.02 . 1 . . . . 45 LEU CO . 6945 1 499 . 1 1 45 45 LEU CA C 13 57.848 0.196 . 1 . . . . 45 LEU CA . 6945 1 500 . 1 1 45 45 LEU CB C 13 42.691 0.1 . 1 . . . . 45 LEU CB . 6945 1 501 . 1 1 45 45 LEU CG C 13 27.284 0.02 . 1 . . . . 45 LEU CG . 6945 1 502 . 1 1 45 45 LEU CD1 C 13 25.088 0.037 . 1 . . . . 45 LEU CD1 . 6945 1 503 . 1 1 45 45 LEU N N 15 122.996 0.078 . 1 . . . . 45 LEU N . 6945 1 504 . 1 1 46 46 LYS H H 1 8.568 0.037 . 1 . . . . 46 LYS HN . 6945 1 505 . 1 1 46 46 LYS HA H 1 3.606 0.015 . 1 . . . . 46 LYS HA . 6945 1 506 . 1 1 46 46 LYS HB2 H 1 1.879 0.022 . 1 . . . . 46 LYS HB2 . 6945 1 507 . 1 1 46 46 LYS HB3 H 1 1.653 0.012 . 1 . . . . 46 LYS HB3 . 6945 1 508 . 1 1 46 46 LYS HG2 H 1 1.204 0.008 . 1 . . . . 46 LYS HG1 . 6945 1 509 . 1 1 46 46 LYS HG3 H 1 1.38 0.015 . 1 . . . . 46 LYS HG2 . 6945 1 510 . 1 1 46 46 LYS HD2 H 1 1.673 0.017 . 1 . . . . 46 LYS QD . 6945 1 511 . 1 1 46 46 LYS HD3 H 1 1.673 0.017 . 1 . . . . 46 LYS QD . 6945 1 512 . 1 1 46 46 LYS HE2 H 1 2.732 0.055 . 1 . . . . 46 LYS QE . 6945 1 513 . 1 1 46 46 LYS HE3 H 1 2.732 0.055 . 1 . . . . 46 LYS QE . 6945 1 514 . 1 1 46 46 LYS C C 13 175.784 0.02 . 1 . . . . 46 LYS CO . 6945 1 515 . 1 1 46 46 LYS CA C 13 60.6 0.197 . 1 . . . . 46 LYS CA . 6945 1 516 . 1 1 46 46 LYS CB C 13 31.689 0.18 . 1 . . . . 46 LYS CB . 6945 1 517 . 1 1 46 46 LYS CG C 13 24.299 0.022 . 1 . . . . 46 LYS CG . 6945 1 518 . 1 1 46 46 LYS CD C 13 28.881 0.002 . 1 . . . . 46 LYS CD . 6945 1 519 . 1 1 46 46 LYS CE C 13 41.67 0.02 . 1 . . . . 46 LYS CE . 6945 1 520 . 1 1 46 46 LYS N N 15 119.209 0.112 . 1 . . . . 46 LYS N . 6945 1 521 . 1 1 47 47 ASN H H 1 8.077 0.04 . 1 . . . . 47 ASN HN . 6945 1 522 . 1 1 47 47 ASN HA H 1 4.311 0.06 . 1 . . . . 47 ASN HA . 6945 1 523 . 1 1 47 47 ASN HB2 H 1 2.667 0.042 . 1 . . . . 47 ASN QB . 6945 1 524 . 1 1 47 47 ASN HB3 H 1 2.667 0.042 . 1 . . . . 47 ASN QB . 6945 1 525 . 1 1 47 47 ASN HD21 H 1 7.532 0.007 . 1 . . . . 47 ASN HD21 . 6945 1 526 . 1 1 47 47 ASN HD22 H 1 6.859 0.013 . 1 . . . . 47 ASN HD22 . 6945 1 527 . 1 1 47 47 ASN C C 13 172.946 0.02 . 1 . . . . 47 ASN CO . 6945 1 528 . 1 1 47 47 ASN CA C 13 56.448 0.153 . 1 . . . . 47 ASN CA . 6945 1 529 . 1 1 47 47 ASN CB C 13 38.385 0.089 . 1 . . . . 47 ASN CB . 6945 1 530 . 1 1 47 47 ASN N N 15 114.942 0.129 . 1 . . . . 47 ASN N . 6945 1 531 . 1 1 47 47 ASN ND2 N 15 112.009 0 . 1 . . . . 47 ASN ND2 . 6945 1 532 . 1 1 48 48 GLU H H 1 8.042 0.013 . 1 . . . . 48 GLU HN . 6945 1 533 . 1 1 48 48 GLU HA H 1 3.849 0.016 . 1 . . . . 48 GLU HA . 6945 1 534 . 1 1 48 48 GLU HB2 H 1 2.096 0.013 . 1 . . . . 48 GLU QB . 6945 1 535 . 1 1 48 48 GLU HB3 H 1 2.096 0.013 . 1 . . . . 48 GLU QB . 6945 1 536 . 1 1 48 48 GLU HG2 H 1 2.286 0.013 . 1 . . . . 48 GLU QG . 6945 1 537 . 1 1 48 48 GLU HG3 H 1 2.286 0.013 . 1 . . . . 48 GLU QG . 6945 1 538 . 1 1 48 48 GLU C C 13 174.027 0.02 . 1 . . . . 48 GLU CO . 6945 1 539 . 1 1 48 48 GLU CA C 13 59.312 0.154 . 1 . . . . 48 GLU CA . 6945 1 540 . 1 1 48 48 GLU CB C 13 29.73 0.079 . 1 . . . . 48 GLU CB . 6945 1 541 . 1 1 48 48 GLU CG C 13 36.346 0.02 . 1 . . . . 48 GLU CG . 6945 1 542 . 1 1 48 48 GLU N N 15 120.868 0.113 . 1 . . . . 48 GLU N . 6945 1 543 . 1 1 49 49 ILE H H 1 8.286 0.029 . 1 . . . . 49 ILE HN . 6945 1 544 . 1 1 49 49 ILE HA H 1 3.425 0.042 . 1 . . . . 49 ILE HA . 6945 1 545 . 1 1 49 49 ILE HB H 1 1.64 0.008 . 1 . . . . 49 ILE HB . 6945 1 546 . 1 1 49 49 ILE HG12 H 1 1.131 0.075 . 1 . . . . 49 ILE QG1 . 6945 1 547 . 1 1 49 49 ILE HG13 H 1 1.131 0.075 . 1 . . . . 49 ILE QG1 . 6945 1 548 . 1 1 49 49 ILE HD11 H 1 0.625 0.017 . 1 . . . . 49 ILE QD1 . 6945 1 549 . 1 1 49 49 ILE HD12 H 1 0.625 0.017 . 1 . . . . 49 ILE QD1 . 6945 1 550 . 1 1 49 49 ILE HD13 H 1 0.625 0.017 . 1 . . . . 49 ILE QD1 . 6945 1 551 . 1 1 49 49 ILE C C 13 175.969 0.02 . 1 . . . . 49 ILE CO . 6945 1 552 . 1 1 49 49 ILE CA C 13 64.652 0.163 . 1 . . . . 49 ILE CA . 6945 1 553 . 1 1 49 49 ILE CB C 13 38.219 0.077 . 1 . . . . 49 ILE CB . 6945 1 554 . 1 1 49 49 ILE CG1 C 13 30.798 0.02 . 1 . . . . 49 ILE CG1 . 6945 1 555 . 1 1 49 49 ILE CG2 C 13 18.219 0.02 . 1 . . . . 49 ILE CG2 . 6945 1 556 . 1 1 49 49 ILE CD1 C 13 15.232 0.012 . 1 . . . . 49 ILE CD1 . 6945 1 557 . 1 1 49 49 ILE N N 15 120.866 0.092 . 1 . . . . 49 ILE N . 6945 1 558 . 1 1 50 50 LEU H H 1 7.924 0.034 . 1 . . . . 50 LEU HN . 6945 1 559 . 1 1 50 50 LEU HA H 1 3.718 0.027 . 1 . . . . 50 LEU HA . 6945 1 560 . 1 1 50 50 LEU HB2 H 1 1.646 0.024 . 1 . . . . 50 LEU HB2 . 6945 1 561 . 1 1 50 50 LEU HB3 H 1 1.212 0.004 . 1 . . . . 50 LEU HB3 . 6945 1 562 . 1 1 50 50 LEU HG H 1 1.215 0.003 . 1 . . . . 50 LEU HG . 6945 1 563 . 1 1 50 50 LEU HD11 H 1 0.664 0.016 . 1 . . . . 50 LEU QD1 . 6945 1 564 . 1 1 50 50 LEU HD12 H 1 0.664 0.016 . 1 . . . . 50 LEU QD1 . 6945 1 565 . 1 1 50 50 LEU HD13 H 1 0.664 0.016 . 1 . . . . 50 LEU QD1 . 6945 1 566 . 1 1 50 50 LEU HD21 H 1 0.401 0.015 . 1 . . . . 50 LEU QD2 . 6945 1 567 . 1 1 50 50 LEU HD22 H 1 0.401 0.015 . 1 . . . . 50 LEU QD2 . 6945 1 568 . 1 1 50 50 LEU HD23 H 1 0.401 0.015 . 1 . . . . 50 LEU QD2 . 6945 1 569 . 1 1 50 50 LEU C C 13 174.082 0.02 . 1 . . . . 50 LEU CO . 6945 1 570 . 1 1 50 50 LEU CA C 13 57.209 0.141 . 1 . . . . 50 LEU CA . 6945 1 571 . 1 1 50 50 LEU CB C 13 41.602 0.064 . 1 . . . . 50 LEU CB . 6945 1 572 . 1 1 50 50 LEU CG C 13 25.693 0.091 . 1 . . . . 50 LEU CG . 6945 1 573 . 1 1 50 50 LEU CD1 C 13 23.287 0.139 . 1 . . . . 50 LEU CD1 . 6945 1 574 . 1 1 50 50 LEU CD2 C 13 23.271 0.097 . 1 . . . . 50 LEU CD2 . 6945 1 575 . 1 1 50 50 LEU N N 15 117.405 0.137 . 1 . . . . 50 LEU N . 6945 1 576 . 1 1 51 51 LYS H H 1 7.642 0.051 . 1 . . . . 51 LYS HN . 6945 1 577 . 1 1 51 51 LYS HA H 1 3.952 0.009 . 1 . . . . 51 LYS HA . 6945 1 578 . 1 1 51 51 LYS HB2 H 1 1.756 0.015 . 1 . . . . 51 LYS QB . 6945 1 579 . 1 1 51 51 LYS HB3 H 1 1.756 0.015 . 1 . . . . 51 LYS QB . 6945 1 580 . 1 1 51 51 LYS HG2 H 1 1.39 0.012 . 1 . . . . 51 LYS QG . 6945 1 581 . 1 1 51 51 LYS HG3 H 1 1.39 0.012 . 1 . . . . 51 LYS QG . 6945 1 582 . 1 1 51 51 LYS HD2 H 1 1.568 0.034 . 1 . . . . 51 LYS QD . 6945 1 583 . 1 1 51 51 LYS HD3 H 1 1.568 0.034 . 1 . . . . 51 LYS QD . 6945 1 584 . 1 1 51 51 LYS HE2 H 1 2.835 0.01 . 1 . . . . 51 LYS QE . 6945 1 585 . 1 1 51 51 LYS HE3 H 1 2.835 0.01 . 1 . . . . 51 LYS QE . 6945 1 586 . 1 1 51 51 LYS C C 13 175.98 0.02 . 1 . . . . 51 LYS CO . 6945 1 587 . 1 1 51 51 LYS CA C 13 58.028 0.237 . 1 . . . . 51 LYS CA . 6945 1 588 . 1 1 51 51 LYS CB C 13 32.523 0.038 . 1 . . . . 51 LYS CB . 6945 1 589 . 1 1 51 51 LYS CG C 13 25.386 0.194 . 1 . . . . 51 LYS CG . 6945 1 590 . 1 1 51 51 LYS CD C 13 29.481 0.089 . 1 . . . . 51 LYS CD . 6945 1 591 . 1 1 51 51 LYS CE C 13 42.166 0.045 . 1 . . . . 51 LYS CE . 6945 1 592 . 1 1 51 51 LYS N N 15 117.571 0.099 . 1 . . . . 51 LYS N . 6945 1 593 . 1 1 52 52 ALA H H 1 7.37 0.03 . 1 . . . . 52 ALA HN . 6945 1 594 . 1 1 52 52 ALA HA H 1 4.249 0.013 . 1 . . . . 52 ALA HA . 6945 1 595 . 1 1 52 52 ALA HB1 H 1 1.318 0.013 . 1 . . . . 52 ALA QB . 6945 1 596 . 1 1 52 52 ALA HB2 H 1 1.318 0.013 . 1 . . . . 52 ALA QB . 6945 1 597 . 1 1 52 52 ALA HB3 H 1 1.318 0.013 . 1 . . . . 52 ALA QB . 6945 1 598 . 1 1 52 52 ALA C C 13 175.979 0.02 . 1 . . . . 52 ALA CO . 6945 1 599 . 1 1 52 52 ALA CA C 13 52.183 0.181 . 1 . . . . 52 ALA CA . 6945 1 600 . 1 1 52 52 ALA CB C 13 19.424 0.052 . 1 . . . . 52 ALA CB . 6945 1 601 . 1 1 52 52 ALA N N 15 120.5 0.103 . 1 . . . . 52 ALA N . 6945 1 602 . 1 1 53 53 LEU H H 1 7.482 0.017 . 1 . . . . 53 LEU HN . 6945 1 603 . 1 1 53 53 LEU HD11 H 1 0.622 0.02 . 1 . . . . 53 LEU QD1 . 6945 1 604 . 1 1 53 53 LEU HD12 H 1 0.622 0.02 . 1 . . . . 53 LEU QD1 . 6945 1 605 . 1 1 53 53 LEU HD13 H 1 0.622 0.02 . 1 . . . . 53 LEU QD1 . 6945 1 606 . 1 1 53 53 LEU HD21 H 1 0.404 0.02 . 1 . . . . 53 LEU QD2 . 6945 1 607 . 1 1 53 53 LEU HD22 H 1 0.404 0.02 . 1 . . . . 53 LEU QD2 . 6945 1 608 . 1 1 53 53 LEU HD23 H 1 0.404 0.02 . 1 . . . . 53 LEU QD2 . 6945 1 609 . 1 1 53 53 LEU CA C 13 53.785 0.02 . 1 . . . . 53 LEU CA . 6945 1 610 . 1 1 53 53 LEU CB C 13 41.196 0.02 . 1 . . . . 53 LEU CB . 6945 1 611 . 1 1 53 53 LEU N N 15 121.153 0.098 . 1 . . . . 53 LEU N . 6945 1 612 . 1 1 54 54 PRO C C 13 176.174 0.02 . 1 . . . . 54 PRO CO . 6945 1 613 . 1 1 54 54 PRO CA C 13 62.973 0.308 . 1 . . . . 54 PRO CA . 6945 1 614 . 1 1 54 54 PRO CB C 13 32.085 0.095 . 1 . . . . 54 PRO CB . 6945 1 615 . 1 1 55 55 THR H H 1 8.32 0.01 . 1 . . . . 55 THR HN . 6945 1 616 . 1 1 55 55 THR HA H 1 4.205 0.028 . 1 . . . . 55 THR HA . 6945 1 617 . 1 1 55 55 THR HB H 1 4.315 0.077 . 1 . . . . 55 THR HB . 6945 1 618 . 1 1 55 55 THR HG21 H 1 1.098 0.004 . 1 . . . . 55 THR QG2 . 6945 1 619 . 1 1 55 55 THR HG22 H 1 1.098 0.004 . 1 . . . . 55 THR QG2 . 6945 1 620 . 1 1 55 55 THR HG23 H 1 1.098 0.004 . 1 . . . . 55 THR QG2 . 6945 1 621 . 1 1 55 55 THR C C 13 179.405 0.02 . 1 . . . . 55 THR CO . 6945 1 622 . 1 1 55 55 THR CA C 13 61.575 0.233 . 1 . . . . 55 THR CA . 6945 1 623 . 1 1 55 55 THR CB C 13 69.823 0.291 . 1 . . . . 55 THR CB . 6945 1 624 . 1 1 55 55 THR CG2 C 13 21.82 0.008 . 1 . . . . 55 THR CG2 . 6945 1 625 . 1 1 55 55 THR N N 15 114.232 0.113 . 1 . . . . 55 THR N . 6945 1 626 . 1 1 56 56 GLU H H 1 7.952 0.01 . 1 . . . . 56 GLU HN . 6945 1 627 . 1 1 56 56 GLU CA C 13 58.077 0.02 . 1 . . . . 56 GLU CA . 6945 1 628 . 1 1 56 56 GLU CB C 13 31.359 0.02 . 1 . . . . 56 GLU CB . 6945 1 629 . 1 1 56 56 GLU N N 15 127.296 0.078 . 1 . . . . 56 GLU N . 6945 1 stop_ save_