data_6680 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6680 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . 'A219 solution structure determination.' 'Structure analysis' ; The data from the entries that make up this study were used to determine the structure of A219 mutant protein. ; 6680 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'IgG binding' 6680 1 . NMR 6680 1 . 'phage display' 6680 1 . 'protein A' 6680 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6680 _Entry.Title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for A219. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-08 _Entry.Accession_date 2005-06-09 _Entry.Last_release_date 2005-11-03 _Entry.Original_release_date 2005-11-03 _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 . . . 6680 2 Cheon Yeh . . . 6680 3 Patrick Alexander . . . 6680 4 Philip Bryan . . . 6680 5 John Orban . . . 6680 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6680 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 6680 '15N chemical shifts' 69 6680 '1H chemical shifts' 399 6680 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 . . 2005-11-03 2005-06-08 original author . 6680 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6680 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16245921 _Citation.Full_citation . _Citation.Title ; Solution NMR structures of IgG binding domains with artificially evolved high levels of sequence identity but different folds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 43 _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 14055 _Citation.Page_last 14061 _Citation.Year 2005 _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 . . . 6680 1 2 D. Yeh Cheon . . 6680 1 3 Patrick Alexander . . . 6680 1 4 Philip Bryan N. . . 6680 1 5 John Orban . . . 6680 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IgG-binding 6680 1 NMR 6680 1 'phage display' 6680 1 'protein G' 6680 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6680 _Assembly.ID 1 _Assembly.Name 'A219 monomer' _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 'A219 monomer' 1 $A219_mutant_protein . . no native no no . . . 6680 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A219_mutant_protein _Entity.Sf_category entity _Entity.Sf_framecode A219_mutant_protein _Entity.Entry_ID 6680 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A219 _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 ; MYYLVVNKQQNAFYEVLNMP NLNEDQRNAFIQSLKDDPSQ SANVLAEAQKLNDVQAPKA ; _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 59 _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 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 1ZXG . "Solution Structure Of A219" . . . . . 100.00 59 100.00 100.00 1.74e-32 . . . . 6680 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 . 6680 1 2 . TYR . 6680 1 3 . TYR . 6680 1 4 . LEU . 6680 1 5 . VAL . 6680 1 6 . VAL . 6680 1 7 . ASN . 6680 1 8 . LYS . 6680 1 9 . GLN . 6680 1 10 . GLN . 6680 1 11 . ASN . 6680 1 12 . ALA . 6680 1 13 . PHE . 6680 1 14 . TYR . 6680 1 15 . GLU . 6680 1 16 . VAL . 6680 1 17 . LEU . 6680 1 18 . ASN . 6680 1 19 . MET . 6680 1 20 . PRO . 6680 1 21 . ASN . 6680 1 22 . LEU . 6680 1 23 . ASN . 6680 1 24 . GLU . 6680 1 25 . ASP . 6680 1 26 . GLN . 6680 1 27 . ARG . 6680 1 28 . ASN . 6680 1 29 . ALA . 6680 1 30 . PHE . 6680 1 31 . ILE . 6680 1 32 . GLN . 6680 1 33 . SER . 6680 1 34 . LEU . 6680 1 35 . LYS . 6680 1 36 . ASP . 6680 1 37 . ASP . 6680 1 38 . PRO . 6680 1 39 . SER . 6680 1 40 . GLN . 6680 1 41 . SER . 6680 1 42 . ALA . 6680 1 43 . ASN . 6680 1 44 . VAL . 6680 1 45 . LEU . 6680 1 46 . ALA . 6680 1 47 . GLU . 6680 1 48 . ALA . 6680 1 49 . GLN . 6680 1 50 . LYS . 6680 1 51 . LEU . 6680 1 52 . ASN . 6680 1 53 . ASP . 6680 1 54 . VAL . 6680 1 55 . GLN . 6680 1 56 . ALA . 6680 1 57 . PRO . 6680 1 58 . LYS . 6680 1 59 . ALA . 6680 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 6680 1 . TYR 2 2 6680 1 . TYR 3 3 6680 1 . LEU 4 4 6680 1 . VAL 5 5 6680 1 . VAL 6 6 6680 1 . ASN 7 7 6680 1 . LYS 8 8 6680 1 . GLN 9 9 6680 1 . GLN 10 10 6680 1 . ASN 11 11 6680 1 . ALA 12 12 6680 1 . PHE 13 13 6680 1 . TYR 14 14 6680 1 . GLU 15 15 6680 1 . VAL 16 16 6680 1 . LEU 17 17 6680 1 . ASN 18 18 6680 1 . MET 19 19 6680 1 . PRO 20 20 6680 1 . ASN 21 21 6680 1 . LEU 22 22 6680 1 . ASN 23 23 6680 1 . GLU 24 24 6680 1 . ASP 25 25 6680 1 . GLN 26 26 6680 1 . ARG 27 27 6680 1 . ASN 28 28 6680 1 . ALA 29 29 6680 1 . PHE 30 30 6680 1 . ILE 31 31 6680 1 . GLN 32 32 6680 1 . SER 33 33 6680 1 . LEU 34 34 6680 1 . LYS 35 35 6680 1 . ASP 36 36 6680 1 . ASP 37 37 6680 1 . PRO 38 38 6680 1 . SER 39 39 6680 1 . GLN 40 40 6680 1 . SER 41 41 6680 1 . ALA 42 42 6680 1 . ASN 43 43 6680 1 . VAL 44 44 6680 1 . LEU 45 45 6680 1 . ALA 46 46 6680 1 . GLU 47 47 6680 1 . ALA 48 48 6680 1 . GLN 49 49 6680 1 . LYS 50 50 6680 1 . LEU 51 51 6680 1 . ASN 52 52 6680 1 . ASP 53 53 6680 1 . VAL 54 54 6680 1 . GLN 55 55 6680 1 . ALA 56 56 6680 1 . PRO 57 57 6680 1 . LYS 58 58 6680 1 . ALA 59 59 6680 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 6680 _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 $A219_mutant_protein . 4932 . no . 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 6680 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 6680 _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 $A219_mutant_protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_A219_1 _Sample.Sf_category sample _Sample.Sf_framecode A219_1 _Sample.Entry_ID 6680 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 A219 '[U-13C; U-15N]' . . 1 $A219_mutant_protein . . . 0.2 0.4 mM . . . . 6680 1 2 'ammonium bicarbonate' . . . . . . . 2 . . mM . . . . 6680 1 3 'postassium phosphate buffer' . . . . . . . 100 . . mM . . . . 6680 1 4 D2O . . . . . . . 10 . . % . . . . 6680 1 stop_ save_ save_A219_2 _Sample.Sf_category sample _Sample.Sf_framecode A219_2 _Sample.Entry_ID 6680 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 A219 . . . 1 $A219_mutant_protein . . . 0.2 0.4 mM . . . . 6680 2 2 'ammonium bicarbonate' . . . . . . . 2 . . mM . . . . 6680 2 3 'postassium phosphate buffer' . . . . . . . 100 . . mM . . . . 6680 2 4 D2O . . . . . . . 10 . . % . . . . 6680 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 6680 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'A219 protein, 2mM ammonium bicarbonate, pH7.0' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 0.1 pH 6680 1 temperature 298 . K 6680 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6680 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6680 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6680 _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 6680 _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 '3D HNCACB' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 2 '3D HNCO' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 3 '3D CBCACONH' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 4 '3D HBHA(CBCACO)NH' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 5 3D(H)C(CO)NH-TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 6 3DH(CCO)NH-TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 7 2DTOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 8 2D-CBHD no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 9 2DCBHE no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 1 10 '2D TOCSY' no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6680 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 6680 _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 . . . . . . . . . 6680 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6680 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6680 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 6680 _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 . . 1 $A219_1 isotropic 6680 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 HE1 H 1 2.005 0.001 . 1 . . . . 1 MET HE . 6680 1 2 . 1 1 1 1 MET HE2 H 1 2.005 0.001 . 1 . . . . 1 MET HE . 6680 1 3 . 1 1 1 1 MET HE3 H 1 2.005 0.001 . 1 . . . . 1 MET HE . 6680 1 4 . 1 1 1 1 MET CE C 13 16.812 0.014 . 1 . . . . 1 MET CE . 6680 1 5 . 1 1 2 2 TYR H H 1 8.225 0 . 1 . . . . 2 TYR HN . 6680 1 6 . 1 1 2 2 TYR HA H 1 4.521 0 . 1 . . . . 2 TYR HA . 6680 1 7 . 1 1 2 2 TYR HB2 H 1 2.858 0.026 . 1 . . . . 2 TYR HB2 . 6680 1 8 . 1 1 2 2 TYR HB3 H 1 2.858 0.026 . 1 . . . . 2 TYR HB3 . 6680 1 9 . 1 1 2 2 TYR HE1 H 1 6.768 0.002 . 1 . . . . 2 TYR HE1 . 6680 1 10 . 1 1 2 2 TYR HE2 H 1 6.768 0.002 . 1 . . . . 2 TYR HE2 . 6680 1 11 . 1 1 2 2 TYR CA C 13 59.835 0 . 1 . . . . 2 TYR CA . 6680 1 12 . 1 1 2 2 TYR CB C 13 39.285 0.308 . 1 . . . . 2 TYR CB . 6680 1 13 . 1 1 2 2 TYR N N 15 120.713 0 . 1 . . . . 2 TYR N . 6680 1 14 . 1 1 3 3 TYR H H 1 7.95 0.018 . 1 . . . . 3 TYR HN . 6680 1 15 . 1 1 3 3 TYR HA H 1 4.657 0.002 . 1 . . . . 3 TYR HA . 6680 1 16 . 1 1 3 3 TYR HB2 H 1 2.74 0.015 . 1 . . . . 3 TYR HB2 . 6680 1 17 . 1 1 3 3 TYR HB3 H 1 2.74 0.015 . 1 . . . . 3 TYR HB3 . 6680 1 18 . 1 1 3 3 TYR HE1 H 1 6.802 0.005 . 1 . . . . 3 TYR HE1 . 6680 1 19 . 1 1 3 3 TYR HE2 H 1 6.802 0.005 . 1 . . . . 3 TYR HE2 . 6680 1 20 . 1 1 3 3 TYR CA C 13 53.129 0.28 . 1 . . . . 3 TYR CA . 6680 1 21 . 1 1 3 3 TYR CB C 13 38.994 0.176 . 1 . . . . 3 TYR CB . 6680 1 22 . 1 1 3 3 TYR CE1 C 13 120.35 0 . 1 . . . . 3 TYR CE# . 6680 1 23 . 1 1 3 3 TYR CE2 C 13 120.35 0 . 1 . . . . 3 TYR CE# . 6680 1 24 . 1 1 3 3 TYR N N 15 121.961 0.121 . 1 . . . . 3 TYR N . 6680 1 25 . 1 1 4 4 LEU H H 1 8.388 0.012 . 1 . . . . 4 LEU HN . 6680 1 26 . 1 1 4 4 LEU HA H 1 4.043 0 . 1 . . . . 4 LEU HA . 6680 1 27 . 1 1 4 4 LEU HB2 H 1 2.2 0.064 . 2 . . . . 4 LEU HB2 . 6680 1 28 . 1 1 4 4 LEU HB3 H 1 1.986 0.046 . 2 . . . . 4 LEU HB3 . 6680 1 29 . 1 1 4 4 LEU HD11 H 1 0.904 0.003 . 1 . . . . 4 LEU HD1 . 6680 1 30 . 1 1 4 4 LEU HD12 H 1 0.904 0.003 . 1 . . . . 4 LEU HD1 . 6680 1 31 . 1 1 4 4 LEU HD13 H 1 0.904 0.003 . 1 . . . . 4 LEU HD1 . 6680 1 32 . 1 1 4 4 LEU HD21 H 1 0.842 0.002 . 1 . . . . 4 LEU HD2 . 6680 1 33 . 1 1 4 4 LEU HD22 H 1 0.842 0.002 . 1 . . . . 4 LEU HD2 . 6680 1 34 . 1 1 4 4 LEU HD23 H 1 0.842 0.002 . 1 . . . . 4 LEU HD2 . 6680 1 35 . 1 1 4 4 LEU CB C 13 40.981 0.337 . 1 . . . . 4 LEU CB . 6680 1 36 . 1 1 4 4 LEU CD1 C 13 24.876 0.011 . 1 . . . . 4 LEU CD1 . 6680 1 37 . 1 1 4 4 LEU CD2 C 13 23.407 0.005 . 1 . . . . 4 LEU CD2 . 6680 1 38 . 1 1 4 4 LEU N N 15 122.094 0.106 . 1 . . . . 4 LEU N . 6680 1 39 . 1 1 5 5 VAL H H 1 8.114 0.008 . 1 . . . . 5 VAL HN . 6680 1 40 . 1 1 5 5 VAL HA H 1 4.079 0.006 . 1 . . . . 5 VAL HA . 6680 1 41 . 1 1 5 5 VAL HB H 1 1.942 0.008 . 1 . . . . 5 VAL HB . 6680 1 42 . 1 1 5 5 VAL HG11 H 1 0.896 0.021 . 1 . . . . 5 VAL HG1 . 6680 1 43 . 1 1 5 5 VAL HG12 H 1 0.896 0.021 . 1 . . . . 5 VAL HG1 . 6680 1 44 . 1 1 5 5 VAL HG13 H 1 0.896 0.021 . 1 . . . . 5 VAL HG1 . 6680 1 45 . 1 1 5 5 VAL HG21 H 1 0.875 0.01 . 1 . . . . 5 VAL HG2 . 6680 1 46 . 1 1 5 5 VAL HG22 H 1 0.875 0.01 . 1 . . . . 5 VAL HG2 . 6680 1 47 . 1 1 5 5 VAL HG23 H 1 0.875 0.01 . 1 . . . . 5 VAL HG2 . 6680 1 48 . 1 1 5 5 VAL CA C 13 62.355 0.058 . 1 . . . . 5 VAL CA . 6680 1 49 . 1 1 5 5 VAL CB C 13 32.555 0.126 . 1 . . . . 5 VAL CB . 6680 1 50 . 1 1 5 5 VAL CG1 C 13 21.12 0.065 . 1 . . . . 5 VAL CG1 . 6680 1 51 . 1 1 5 5 VAL CG2 C 13 20.672 0.06 . 1 . . . . 5 VAL CG2 . 6680 1 52 . 1 1 5 5 VAL N N 15 123.324 0.227 . 1 . . . . 5 VAL N . 6680 1 53 . 1 1 6 6 VAL H H 1 8.356 0.026 . 1 . . . . 6 VAL HN . 6680 1 54 . 1 1 6 6 VAL HA H 1 4.237 0 . 1 . . . . 6 VAL HA . 6680 1 55 . 1 1 6 6 VAL HB H 1 1.444 0 . 1 . . . . 6 VAL HB . 6680 1 56 . 1 1 6 6 VAL HG11 H 1 0.793 0.001 . 1 . . . . 6 VAL HG1 . 6680 1 57 . 1 1 6 6 VAL HG12 H 1 0.793 0.001 . 1 . . . . 6 VAL HG1 . 6680 1 58 . 1 1 6 6 VAL HG13 H 1 0.793 0.001 . 1 . . . . 6 VAL HG1 . 6680 1 59 . 1 1 6 6 VAL HG21 H 1 0.872 0.004 . 1 . . . . 6 VAL HG2 . 6680 1 60 . 1 1 6 6 VAL HG22 H 1 0.872 0.004 . 1 . . . . 6 VAL HG2 . 6680 1 61 . 1 1 6 6 VAL HG23 H 1 0.872 0.004 . 1 . . . . 6 VAL HG2 . 6680 1 62 . 1 1 6 6 VAL CA C 13 62.334 0 . 1 . . . . 6 VAL CA . 6680 1 63 . 1 1 6 6 VAL CB C 13 33.07 0 . 1 . . . . 6 VAL CB . 6680 1 64 . 1 1 6 6 VAL CG1 C 13 22.956 0.032 . 1 . . . . 6 VAL CG1 . 6680 1 65 . 1 1 6 6 VAL CG2 C 13 17.37 0.159 . 1 . . . . 6 VAL CG2 . 6680 1 66 . 1 1 6 6 VAL N N 15 124.455 0.194 . 1 . . . . 6 VAL N . 6680 1 67 . 1 1 7 7 ASN H H 1 7.997 0.009 . 1 . . . . 7 ASN HN . 6680 1 68 . 1 1 7 7 ASN HA H 1 4.596 0.014 . 1 . . . . 7 ASN HA . 6680 1 69 . 1 1 7 7 ASN HB2 H 1 2.664 0 . 1 . . . . 7 ASN HB2 . 6680 1 70 . 1 1 7 7 ASN HB3 H 1 2.664 0 . 1 . . . . 7 ASN HB3 . 6680 1 71 . 1 1 7 7 ASN HD21 H 1 7.404 0.006 . 2 . . . . 7 ASN HD21 . 6680 1 72 . 1 1 7 7 ASN HD22 H 1 6.742 0.006 . 2 . . . . 7 ASN HD22 . 6680 1 73 . 1 1 7 7 ASN CA C 13 54.41 0.057 . 1 . . . . 7 ASN CA . 6680 1 74 . 1 1 7 7 ASN CB C 13 41.1 0.009 . 1 . . . . 7 ASN CB . 6680 1 75 . 1 1 7 7 ASN N N 15 121.936 0.297 . 1 . . . . 7 ASN N . 6680 1 76 . 1 1 7 7 ASN ND2 N 15 111.91 0.151 . 1 . . . . 7 ASN ND2 . 6680 1 77 . 1 1 8 8 LYS H H 1 7.955 0.007 . 1 . . . . 8 LYS HN . 6680 1 78 . 1 1 8 8 LYS HA H 1 4.166 0.033 . 1 . . . . 8 LYS HA . 6680 1 79 . 1 1 8 8 LYS HB2 H 1 1.744 0.006 . 1 . . . . 8 LYS HB2 . 6680 1 80 . 1 1 8 8 LYS HB3 H 1 1.744 0.006 . 1 . . . . 8 LYS HB3 . 6680 1 81 . 1 1 8 8 LYS HG2 H 1 1.377 0.012 . 1 . . . . 8 LYS HG2 . 6680 1 82 . 1 1 8 8 LYS HG3 H 1 1.377 0.012 . 1 . . . . 8 LYS HG3 . 6680 1 83 . 1 1 8 8 LYS HD2 H 1 2.481 0.028 . 1 . . . . 8 LYS HD2 . 6680 1 84 . 1 1 8 8 LYS HD3 H 1 2.481 0.028 . 1 . . . . 8 LYS HD3 . 6680 1 85 . 1 1 8 8 LYS CA C 13 62.38 0.085 . 1 . . . . 8 LYS CA . 6680 1 86 . 1 1 8 8 LYS CB C 13 32.886 0.066 . 1 . . . . 8 LYS CB . 6680 1 87 . 1 1 8 8 LYS CG C 13 24.929 0.027 . 1 . . . . 8 LYS CG . 6680 1 88 . 1 1 8 8 LYS CD C 13 36.373 0.223 . 1 . . . . 8 LYS CD . 6680 1 89 . 1 1 8 8 LYS CE C 13 39.256 0 . 1 . . . . 8 LYS CE . 6680 1 90 . 1 1 8 8 LYS N N 15 119.861 0.142 . 1 . . . . 8 LYS N . 6680 1 91 . 1 1 9 9 GLN H H 1 8.258 0.042 . 1 . . . . 9 GLN HN . 6680 1 92 . 1 1 9 9 GLN HA H 1 4.165 0.028 . 1 . . . . 9 GLN HA . 6680 1 93 . 1 1 9 9 GLN HB2 H 1 1.97 0.009 . 1 . . . . 9 GLN HB2 . 6680 1 94 . 1 1 9 9 GLN HB3 H 1 1.97 0.009 . 1 . . . . 9 GLN HB3 . 6680 1 95 . 1 1 9 9 GLN HG2 H 1 2.246 0.021 . 1 . . . . 9 GLN HG2 . 6680 1 96 . 1 1 9 9 GLN HG3 H 1 2.246 0.021 . 1 . . . . 9 GLN HG3 . 6680 1 97 . 1 1 9 9 GLN HE21 H 1 7.507 0.008 . 2 . . . . 9 GLN HE21 . 6680 1 98 . 1 1 9 9 GLN HE22 H 1 6.796 0.008 . 2 . . . . 9 GLN HE22 . 6680 1 99 . 1 1 9 9 GLN CA C 13 56.99 0.083 . 1 . . . . 9 GLN CA . 6680 1 100 . 1 1 9 9 GLN CB C 13 29.215 0.18 . 1 . . . . 9 GLN CB . 6680 1 101 . 1 1 9 9 GLN CG C 13 34.013 0.074 . 1 . . . . 9 GLN CG . 6680 1 102 . 1 1 9 9 GLN N N 15 120.372 0.127 . 1 . . . . 9 GLN N . 6680 1 103 . 1 1 9 9 GLN NE2 N 15 113.938 0.063 . 1 . . . . 9 GLN NE2 . 6680 1 104 . 1 1 10 10 GLN H H 1 8.221 0.013 . 1 . . . . 10 GLN HN . 6680 1 105 . 1 1 10 10 GLN HA H 1 4.158 0.013 . 1 . . . . 10 GLN HA . 6680 1 106 . 1 1 10 10 GLN HB2 H 1 1.977 0.002 . 1 . . . . 10 GLN HB2 . 6680 1 107 . 1 1 10 10 GLN HB3 H 1 1.977 0.002 . 1 . . . . 10 GLN HB3 . 6680 1 108 . 1 1 10 10 GLN HG2 H 1 2.245 0.017 . 1 . . . . 10 GLN HG2 . 6680 1 109 . 1 1 10 10 GLN HG3 H 1 2.245 0.017 . 1 . . . . 10 GLN HG3 . 6680 1 110 . 1 1 10 10 GLN HE21 H 1 8.001 0.01 . 2 . . . . 10 GLN HE21 . 6680 1 111 . 1 1 10 10 GLN HE22 H 1 7.443 0.206 . 2 . . . . 10 GLN HE22 . 6680 1 112 . 1 1 10 10 GLN CA C 13 56.979 0.185 . 1 . . . . 10 GLN CA . 6680 1 113 . 1 1 10 10 GLN CB C 13 29.35 0.162 . 1 . . . . 10 GLN CB . 6680 1 114 . 1 1 10 10 GLN CG C 13 33.993 0.087 . 1 . . . . 10 GLN CG . 6680 1 115 . 1 1 10 10 GLN N N 15 120.341 0 . 1 . . . . 10 GLN N . 6680 1 116 . 1 1 10 10 GLN NE2 N 15 112.748 0.062 . 1 . . . . 10 GLN NE2 . 6680 1 117 . 1 1 11 11 ASN H H 1 8.387 0.016 . 1 . . . . 11 ASN HN . 6680 1 118 . 1 1 11 11 ASN HA H 1 4.429 0 . 1 . . . . 11 ASN HA . 6680 1 119 . 1 1 11 11 ASN HB2 H 1 2.816 0.007 . 1 . . . . 11 ASN HB2 . 6680 1 120 . 1 1 11 11 ASN HB3 H 1 2.816 0.007 . 1 . . . . 11 ASN HB3 . 6680 1 121 . 1 1 11 11 ASN CA C 13 54.506 0.264 . 1 . . . . 11 ASN CA . 6680 1 122 . 1 1 11 11 ASN CB C 13 39.185 0.272 . 1 . . . . 11 ASN CB . 6680 1 123 . 1 1 11 11 ASN N N 15 119.384 0.182 . 1 . . . . 11 ASN N . 6680 1 124 . 1 1 12 12 ALA H H 1 7.883 0.026 . 1 . . . . 12 ALA HN . 6680 1 125 . 1 1 12 12 ALA HA H 1 4.016 0.043 . 1 . . . . 12 ALA HA . 6680 1 126 . 1 1 12 12 ALA HB1 H 1 1.353 0.031 . 1 . . . . 12 ALA HB . 6680 1 127 . 1 1 12 12 ALA HB2 H 1 1.353 0.031 . 1 . . . . 12 ALA HB . 6680 1 128 . 1 1 12 12 ALA HB3 H 1 1.353 0.031 . 1 . . . . 12 ALA HB . 6680 1 129 . 1 1 12 12 ALA CA C 13 55.352 0.181 . 1 . . . . 12 ALA CA . 6680 1 130 . 1 1 12 12 ALA CB C 13 19.159 0.091 . 1 . . . . 12 ALA CB . 6680 1 131 . 1 1 12 12 ALA N N 15 123.178 0.388 . 1 . . . . 12 ALA N . 6680 1 132 . 1 1 13 13 PHE H H 1 7.79 0.007 . 1 . . . . 13 PHE HN . 6680 1 133 . 1 1 13 13 PHE HA H 1 3.903 0.023 . 1 . . . . 13 PHE HA . 6680 1 134 . 1 1 13 13 PHE HB2 H 1 3.038 0.023 . 1 . . . . 13 PHE HB2 . 6680 1 135 . 1 1 13 13 PHE HB3 H 1 3.038 0.023 . 1 . . . . 13 PHE HB3 . 6680 1 136 . 1 1 13 13 PHE HD1 H 1 7.151 0.081 . 1 . . . . 13 PHE HD1 . 6680 1 137 . 1 1 13 13 PHE HD2 H 1 7.151 0.081 . 1 . . . . 13 PHE HD2 . 6680 1 138 . 1 1 13 13 PHE HE1 H 1 7.106 0.088 . 1 . . . . 13 PHE HE1 . 6680 1 139 . 1 1 13 13 PHE HE2 H 1 7.106 0.088 . 1 . . . . 13 PHE HE2 . 6680 1 140 . 1 1 13 13 PHE CA C 13 60.681 0.081 . 1 . . . . 13 PHE CA . 6680 1 141 . 1 1 13 13 PHE CB C 13 38.735 0.216 . 1 . . . . 13 PHE CB . 6680 1 142 . 1 1 13 13 PHE CD1 C 13 126.891 0 . 1 . . . . 13 PHE CD# . 6680 1 143 . 1 1 13 13 PHE CD2 C 13 126.891 0 . 1 . . . . 13 PHE CD# . 6680 1 144 . 1 1 13 13 PHE CE1 C 13 127.829 0 . 1 . . . . 13 PHE CE# . 6680 1 145 . 1 1 13 13 PHE CE2 C 13 127.829 0 . 1 . . . . 13 PHE CE# . 6680 1 146 . 1 1 13 13 PHE N N 15 115.905 0.183 . 1 . . . . 13 PHE N . 6680 1 147 . 1 1 14 14 TYR H H 1 7.631 0.012 . 1 . . . . 14 TYR HN . 6680 1 148 . 1 1 14 14 TYR HA H 1 3.951 0.034 . 1 . . . . 14 TYR HA . 6680 1 149 . 1 1 14 14 TYR HB2 H 1 3.042 0.009 . 1 . . . . 14 TYR HB2 . 6680 1 150 . 1 1 14 14 TYR HB3 H 1 3.042 0.009 . 1 . . . . 14 TYR HB3 . 6680 1 151 . 1 1 14 14 TYR HD1 H 1 7.09 0.032 . 1 . . . . 14 TYR HD1 . 6680 1 152 . 1 1 14 14 TYR HD2 H 1 7.09 0.032 . 1 . . . . 14 TYR HD2 . 6680 1 153 . 1 1 14 14 TYR HE1 H 1 6.867 0.041 . 1 . . . . 14 TYR HE1 . 6680 1 154 . 1 1 14 14 TYR HE2 H 1 6.867 0.041 . 1 . . . . 14 TYR HE2 . 6680 1 155 . 1 1 14 14 TYR CA C 13 61.189 0.126 . 1 . . . . 14 TYR CA . 6680 1 156 . 1 1 14 14 TYR CB C 13 38.228 0.169 . 1 . . . . 14 TYR CB . 6680 1 157 . 1 1 14 14 TYR CD1 C 13 127.854 0 . 1 . . . . 14 TYR CD# . 6680 1 158 . 1 1 14 14 TYR CD2 C 13 127.854 0 . 1 . . . . 14 TYR CD# . 6680 1 159 . 1 1 14 14 TYR CE1 C 13 120.401 0 . 1 . . . . 14 TYR CE# . 6680 1 160 . 1 1 14 14 TYR CE2 C 13 120.401 0 . 1 . . . . 14 TYR CE# . 6680 1 161 . 1 1 14 14 TYR N N 15 117.626 0.144 . 1 . . . . 14 TYR N . 6680 1 162 . 1 1 15 15 GLU H H 1 8.157 0.01 . 1 . . . . 15 GLU HN . 6680 1 163 . 1 1 15 15 GLU HA H 1 3.926 0.016 . 1 . . . . 15 GLU HA . 6680 1 164 . 1 1 15 15 GLU HB2 H 1 1.994 0.019 . 1 . . . . 15 GLU HB2 . 6680 1 165 . 1 1 15 15 GLU HB3 H 1 1.994 0.019 . 1 . . . . 15 GLU HB3 . 6680 1 166 . 1 1 15 15 GLU HG2 H 1 2.28 0.023 . 1 . . . . 15 GLU HG2 . 6680 1 167 . 1 1 15 15 GLU HG3 H 1 2.28 0.023 . 1 . . . . 15 GLU HG3 . 6680 1 168 . 1 1 15 15 GLU CA C 13 59.595 0.177 . 1 . . . . 15 GLU CA . 6680 1 169 . 1 1 15 15 GLU CB C 13 29.598 0.066 . 1 . . . . 15 GLU CB . 6680 1 170 . 1 1 15 15 GLU CG C 13 36.344 0.06 . 1 . . . . 15 GLU CG . 6680 1 171 . 1 1 15 15 GLU N N 15 118.109 0.098 . 1 . . . . 15 GLU N . 6680 1 172 . 1 1 16 16 VAL H H 1 7.856 0.009 . 1 . . . . 16 VAL HN . 6680 1 173 . 1 1 16 16 VAL HA H 1 3.654 0.017 . 1 . . . . 16 VAL HA . 6680 1 174 . 1 1 16 16 VAL HB H 1 1.984 0.009 . 1 . . . . 16 VAL HB . 6680 1 175 . 1 1 16 16 VAL HG11 H 1 0.796 0.014 . 1 . . . . 16 VAL HG1 . 6680 1 176 . 1 1 16 16 VAL HG12 H 1 0.796 0.014 . 1 . . . . 16 VAL HG1 . 6680 1 177 . 1 1 16 16 VAL HG13 H 1 0.796 0.014 . 1 . . . . 16 VAL HG1 . 6680 1 178 . 1 1 16 16 VAL HG21 H 1 0.783 0 . 1 . . . . 16 VAL HG2 . 6680 1 179 . 1 1 16 16 VAL HG22 H 1 0.783 0 . 1 . . . . 16 VAL HG2 . 6680 1 180 . 1 1 16 16 VAL HG23 H 1 0.783 0 . 1 . . . . 16 VAL HG2 . 6680 1 181 . 1 1 16 16 VAL CA C 13 66.143 0.055 . 1 . . . . 16 VAL CA . 6680 1 182 . 1 1 16 16 VAL CB C 13 31.695 0.065 . 1 . . . . 16 VAL CB . 6680 1 183 . 1 1 16 16 VAL CG1 C 13 19.382 0 . 1 . . . . 16 VAL CG1 . 6680 1 184 . 1 1 16 16 VAL CG2 C 13 19.225 0 . 1 . . . . 16 VAL CG2 . 6680 1 185 . 1 1 16 16 VAL N N 15 118.798 0.111 . 1 . . . . 16 VAL N . 6680 1 186 . 1 1 17 17 LEU H H 1 8.032 0.044 . 1 . . . . 17 LEU HN . 6680 1 187 . 1 1 17 17 LEU HA H 1 3.786 0.016 . 1 . . . . 17 LEU HA . 6680 1 188 . 1 1 17 17 LEU HB2 H 1 1.628 0.022 . 2 . . . . 17 LEU HB2 . 6680 1 189 . 1 1 17 17 LEU HB3 H 1 1.575 0.016 . 2 . . . . 17 LEU HB3 . 6680 1 190 . 1 1 17 17 LEU HG H 1 1.46 0.092 . 1 . . . . 17 LEU HG . 6680 1 191 . 1 1 17 17 LEU HD11 H 1 0.733 0.003 . 1 . . . . 17 LEU HD1 . 6680 1 192 . 1 1 17 17 LEU HD12 H 1 0.733 0.003 . 1 . . . . 17 LEU HD1 . 6680 1 193 . 1 1 17 17 LEU HD13 H 1 0.733 0.003 . 1 . . . . 17 LEU HD1 . 6680 1 194 . 1 1 17 17 LEU HD21 H 1 0.695 0.015 . 1 . . . . 17 LEU HD2 . 6680 1 195 . 1 1 17 17 LEU HD22 H 1 0.695 0.015 . 1 . . . . 17 LEU HD2 . 6680 1 196 . 1 1 17 17 LEU HD23 H 1 0.695 0.015 . 1 . . . . 17 LEU HD2 . 6680 1 197 . 1 1 17 17 LEU CA C 13 57.74 0.121 . 1 . . . . 17 LEU CA . 6680 1 198 . 1 1 17 17 LEU CB C 13 41.926 0.139 . 1 . . . . 17 LEU CB . 6680 1 199 . 1 1 17 17 LEU CG C 13 27.127 0.111 . 1 . . . . 17 LEU CG . 6680 1 200 . 1 1 17 17 LEU CD1 C 13 24.935 0.167 . 1 . . . . 17 LEU CD1 . 6680 1 201 . 1 1 17 17 LEU CD2 C 13 23.731 0.034 . 1 . . . . 17 LEU CD2 . 6680 1 202 . 1 1 17 17 LEU N N 15 119.034 0.137 . 1 . . . . 17 LEU N . 6680 1 203 . 1 1 18 18 ASN H H 1 7.266 0.013 . 1 . . . . 18 ASN HN . 6680 1 204 . 1 1 18 18 ASN HA H 1 4.569 0.017 . 1 . . . . 18 ASN HA . 6680 1 205 . 1 1 18 18 ASN HB2 H 1 2.716 0.024 . 2 . . . . 18 ASN HB2 . 6680 1 206 . 1 1 18 18 ASN HB3 H 1 2.354 0.021 . 2 . . . . 18 ASN HB3 . 6680 1 207 . 1 1 18 18 ASN HD21 H 1 7.165 0.006 . 2 . . . . 18 ASN HD21 . 6680 1 208 . 1 1 18 18 ASN HD22 H 1 6.466 0.005 . 2 . . . . 18 ASN HD22 . 6680 1 209 . 1 1 18 18 ASN CA C 13 53.258 0.093 . 1 . . . . 18 ASN CA . 6680 1 210 . 1 1 18 18 ASN CB C 13 39.846 0.113 . 1 . . . . 18 ASN CB . 6680 1 211 . 1 1 18 18 ASN N N 15 113.773 0.152 . 1 . . . . 18 ASN N . 6680 1 212 . 1 1 18 18 ASN ND2 N 15 113.963 0.059 . 1 . . . . 18 ASN ND2 . 6680 1 213 . 1 1 19 19 MET H H 1 7.196 0.007 . 1 . . . . 19 MET HN . 6680 1 214 . 1 1 19 19 MET HA H 1 4.486 0.038 . 1 . . . . 19 MET HA . 6680 1 215 . 1 1 19 19 MET HB2 H 1 2.022 0.105 . 1 . . . . 19 MET HB2 . 6680 1 216 . 1 1 19 19 MET HB3 H 1 2.022 0.105 . 1 . . . . 19 MET HB3 . 6680 1 217 . 1 1 19 19 MET HE1 H 1 1.867 0.002 . 1 . . . . 19 MET HE . 6680 1 218 . 1 1 19 19 MET HE2 H 1 1.867 0.002 . 1 . . . . 19 MET HE . 6680 1 219 . 1 1 19 19 MET HE3 H 1 1.867 0.002 . 1 . . . . 19 MET HE . 6680 1 220 . 1 1 19 19 MET CA C 13 55.279 0.269 . 1 . . . . 19 MET CA . 6680 1 221 . 1 1 19 19 MET CB C 13 31.388 0 . 1 . . . . 19 MET CB . 6680 1 222 . 1 1 19 19 MET CE C 13 18.38 0.01 . 1 . . . . 19 MET CE . 6680 1 223 . 1 1 19 19 MET N N 15 122.92 0.234 . 1 . . . . 19 MET N . 6680 1 224 . 1 1 20 20 PRO HA H 1 4.383 0.017 . 1 . . . . 20 PRO HA . 6680 1 225 . 1 1 20 20 PRO HB2 H 1 2.08 0.077 . 1 . . . . 20 PRO HB2 . 6680 1 226 . 1 1 20 20 PRO HB3 H 1 2.08 0.077 . 1 . . . . 20 PRO HB3 . 6680 1 227 . 1 1 20 20 PRO HG2 H 1 2.028 0.045 . 1 . . . . 20 PRO HG2 . 6680 1 228 . 1 1 20 20 PRO HG3 H 1 2.028 0.045 . 1 . . . . 20 PRO HG3 . 6680 1 229 . 1 1 20 20 PRO CA C 13 64.997 0.09 . 1 . . . . 20 PRO CA . 6680 1 230 . 1 1 20 20 PRO CB C 13 32.662 0.071 . 1 . . . . 20 PRO CB . 6680 1 231 . 1 1 20 20 PRO CG C 13 27.096 0 . 1 . . . . 20 PRO CG . 6680 1 232 . 1 1 21 21 ASN H H 1 8.612 0.008 . 1 . . . . 21 ASN HN . 6680 1 233 . 1 1 21 21 ASN HA H 1 4.923 0.037 . 1 . . . . 21 ASN HA . 6680 1 234 . 1 1 21 21 ASN HB2 H 1 2.865 0.018 . 1 . . . . 21 ASN HB2 . 6680 1 235 . 1 1 21 21 ASN HB3 H 1 2.865 0.018 . 1 . . . . 21 ASN HB3 . 6680 1 236 . 1 1 21 21 ASN HD21 H 1 7.148 0.005 . 2 . . . . 21 ASN HD21 . 6680 1 237 . 1 1 21 21 ASN HD22 H 1 7.133 0.047 . 2 . . . . 21 ASN HD22 . 6680 1 238 . 1 1 21 21 ASN CA C 13 52.683 0.046 . 1 . . . . 21 ASN CA . 6680 1 239 . 1 1 21 21 ASN CB C 13 38.709 0.09 . 1 . . . . 21 ASN CB . 6680 1 240 . 1 1 21 21 ASN N N 15 114.24 0.125 . 1 . . . . 21 ASN N . 6680 1 241 . 1 1 21 21 ASN ND2 N 15 114.865 0.048 . 1 . . . . 21 ASN ND2 . 6680 1 242 . 1 1 22 22 LEU H H 1 6.546 0.008 . 1 . . . . 22 LEU HN . 6680 1 243 . 1 1 22 22 LEU HA H 1 4.417 0.023 . 1 . . . . 22 LEU HA . 6680 1 244 . 1 1 22 22 LEU HB2 H 1 1.686 0.039 . 2 . . . . 22 LEU HB2 . 6680 1 245 . 1 1 22 22 LEU HB3 H 1 1.515 0.024 . 2 . . . . 22 LEU HB3 . 6680 1 246 . 1 1 22 22 LEU HD11 H 1 0.989 0.052 . 1 . . . . 22 LEU HD1 . 6680 1 247 . 1 1 22 22 LEU HD12 H 1 0.989 0.052 . 1 . . . . 22 LEU HD1 . 6680 1 248 . 1 1 22 22 LEU HD13 H 1 0.989 0.052 . 1 . . . . 22 LEU HD1 . 6680 1 249 . 1 1 22 22 LEU HD21 H 1 0.875 0.019 . 1 . . . . 22 LEU HD2 . 6680 1 250 . 1 1 22 22 LEU HD22 H 1 0.875 0.019 . 1 . . . . 22 LEU HD2 . 6680 1 251 . 1 1 22 22 LEU HD23 H 1 0.875 0.019 . 1 . . . . 22 LEU HD2 . 6680 1 252 . 1 1 22 22 LEU CA C 13 54.082 0.134 . 1 . . . . 22 LEU CA . 6680 1 253 . 1 1 22 22 LEU CB C 13 43.508 0.081 . 1 . . . . 22 LEU CB . 6680 1 254 . 1 1 22 22 LEU CD1 C 13 27.31 0.122 . 1 . . . . 22 LEU CD1 . 6680 1 255 . 1 1 22 22 LEU CD2 C 13 24.671 0.035 . 1 . . . . 22 LEU CD2 . 6680 1 256 . 1 1 22 22 LEU N N 15 117.429 0.099 . 1 . . . . 22 LEU N . 6680 1 257 . 1 1 23 23 ASN H H 1 8.561 0.007 . 1 . . . . 23 ASN HN . 6680 1 258 . 1 1 23 23 ASN HA H 1 4.876 0.029 . 1 . . . . 23 ASN HA . 6680 1 259 . 1 1 23 23 ASN HB2 H 1 3.178 0.032 . 2 . . . . 23 ASN HB2 . 6680 1 260 . 1 1 23 23 ASN HB3 H 1 2.757 0.017 . 2 . . . . 23 ASN HB3 . 6680 1 261 . 1 1 23 23 ASN HD21 H 1 7.529 0.005 . 2 . . . . 23 ASN HD21 . 6680 1 262 . 1 1 23 23 ASN HD22 H 1 7.02 0.009 . 2 . . . . 23 ASN HD22 . 6680 1 263 . 1 1 23 23 ASN CA C 13 51.394 0.181 . 1 . . . . 23 ASN CA . 6680 1 264 . 1 1 23 23 ASN CB C 13 38.898 0.12 . 1 . . . . 23 ASN CB . 6680 1 265 . 1 1 23 23 ASN N N 15 119.423 0.152 . 1 . . . . 23 ASN N . 6680 1 266 . 1 1 23 23 ASN ND2 N 15 112.723 0.036 . 1 . . . . 23 ASN ND2 . 6680 1 267 . 1 1 24 24 GLU H H 1 8.623 0.012 . 1 . . . . 24 GLU HN . 6680 1 268 . 1 1 24 24 GLU HA H 1 3.871 0.021 . 1 . . . . 24 GLU HA . 6680 1 269 . 1 1 24 24 GLU HB2 H 1 1.973 0.013 . 1 . . . . 24 GLU HB2 . 6680 1 270 . 1 1 24 24 GLU HB3 H 1 1.973 0.013 . 1 . . . . 24 GLU HB3 . 6680 1 271 . 1 1 24 24 GLU HG2 H 1 2.258 0.012 . 1 . . . . 24 GLU HG2 . 6680 1 272 . 1 1 24 24 GLU HG3 H 1 2.258 0.012 . 1 . . . . 24 GLU HG3 . 6680 1 273 . 1 1 24 24 GLU CA C 13 59.889 0.122 . 1 . . . . 24 GLU CA . 6680 1 274 . 1 1 24 24 GLU CB C 13 29.637 0.106 . 1 . . . . 24 GLU CB . 6680 1 275 . 1 1 24 24 GLU CG C 13 36.267 0.012 . 1 . . . . 24 GLU CG . 6680 1 276 . 1 1 24 24 GLU N N 15 118.916 0.201 . 1 . . . . 24 GLU N . 6680 1 277 . 1 1 25 25 ASP H H 1 8.018 0.003 . 1 . . . . 25 ASP HN . 6680 1 278 . 1 1 25 25 ASP HA H 1 4.345 0.031 . 1 . . . . 25 ASP HA . 6680 1 279 . 1 1 25 25 ASP HB2 H 1 2.599 0.02 . 1 . . . . 25 ASP HB2 . 6680 1 280 . 1 1 25 25 ASP HB3 H 1 2.599 0.02 . 1 . . . . 25 ASP HB3 . 6680 1 281 . 1 1 25 25 ASP CA C 13 57.382 0.041 . 1 . . . . 25 ASP CA . 6680 1 282 . 1 1 25 25 ASP CB C 13 40.287 0.145 . 1 . . . . 25 ASP CB . 6680 1 283 . 1 1 25 25 ASP N N 15 119.097 0.065 . 1 . . . . 25 ASP N . 6680 1 284 . 1 1 26 26 GLN H H 1 8.292 0.015 . 1 . . . . 26 GLN HN . 6680 1 285 . 1 1 26 26 GLN HA H 1 3.767 0.02 . 1 . . . . 26 GLN HA . 6680 1 286 . 1 1 26 26 GLN HB2 H 1 2.376 0.027 . 2 . . . . 26 GLN HB2 . 6680 1 287 . 1 1 26 26 GLN HB3 H 1 1.621 0.026 . 2 . . . . 26 GLN HB3 . 6680 1 288 . 1 1 26 26 GLN HG2 H 1 2.396 0.013 . 1 . . . . 26 GLN HG2 . 6680 1 289 . 1 1 26 26 GLN HG3 H 1 2.396 0.013 . 1 . . . . 26 GLN HG3 . 6680 1 290 . 1 1 26 26 GLN HE21 H 1 8.359 0.004 . 2 . . . . 26 GLN HE21 . 6680 1 291 . 1 1 26 26 GLN HE22 H 1 7.283 0.007 . 2 . . . . 26 GLN HE22 . 6680 1 292 . 1 1 26 26 GLN CA C 13 57.73 0.233 . 1 . . . . 26 GLN CA . 6680 1 293 . 1 1 26 26 GLN CB C 13 28.688 0.136 . 1 . . . . 26 GLN CB . 6680 1 294 . 1 1 26 26 GLN CG C 13 33.787 0.122 . 1 . . . . 26 GLN CG . 6680 1 295 . 1 1 26 26 GLN N N 15 120.567 0.23 . 1 . . . . 26 GLN N . 6680 1 296 . 1 1 26 26 GLN NE2 N 15 111.467 0.087 . 1 . . . . 26 GLN NE2 . 6680 1 297 . 1 1 27 27 ARG HD2 H 1 3.413 0.092 . 2 . . . . 27 ARG HD2 . 6680 1 298 . 1 1 27 27 ARG HD3 H 1 3.165 0.018 . 2 . . . . 27 ARG HD3 . 6680 1 299 . 1 1 27 27 ARG H H 1 8.503 0.01 . 1 . . . . 27 ARG HN . 6680 1 300 . 1 1 27 27 ARG HA H 1 3.751 0.019 . 1 . . . . 27 ARG HA . 6680 1 301 . 1 1 27 27 ARG HB2 H 1 1.703 0.019 . 1 . . . . 27 ARG HB2 . 6680 1 302 . 1 1 27 27 ARG HB3 H 1 1.703 0.019 . 1 . . . . 27 ARG HB3 . 6680 1 303 . 1 1 27 27 ARG HG2 H 1 1.479 0.01 . 1 . . . . 27 ARG HG2 . 6680 1 304 . 1 1 27 27 ARG HG3 H 1 1.479 0.01 . 1 . . . . 27 ARG HG3 . 6680 1 305 . 1 1 27 27 ARG HE H 1 7.471 0.108 . 1 . . . . 27 ARG HE . 6680 1 306 . 1 1 27 27 ARG CA C 13 60.619 0.116 . 1 . . . . 27 ARG CA . 6680 1 307 . 1 1 27 27 ARG CB C 13 30.7 0.076 . 1 . . . . 27 ARG CB . 6680 1 308 . 1 1 27 27 ARG CG C 13 27.343 0.016 . 1 . . . . 27 ARG CG . 6680 1 309 . 1 1 27 27 ARG CD C 13 43.304 0 . 1 . . . . 27 ARG CD . 6680 1 310 . 1 1 27 27 ARG N N 15 118.58 0.128 . 1 . . . . 27 ARG N . 6680 1 311 . 1 1 27 27 ARG NE N 15 116.03 0 . 1 . . . . 27 ARG NE . 6680 1 312 . 1 1 28 28 ASN H H 1 8.394 0.005 . 1 . . . . 28 ASN HN . 6680 1 313 . 1 1 28 28 ASN HA H 1 4.351 0.02 . 1 . . . . 28 ASN HA . 6680 1 314 . 1 1 28 28 ASN HB2 H 1 2.87 0.025 . 2 . . . . 28 ASN HB2 . 6680 1 315 . 1 1 28 28 ASN HB3 H 1 2.72 0.025 . 2 . . . . 28 ASN HB3 . 6680 1 316 . 1 1 28 28 ASN HD21 H 1 7.667 0.012 . 2 . . . . 28 ASN HD21 . 6680 1 317 . 1 1 28 28 ASN HD22 H 1 6.955 0.001 . 2 . . . . 28 ASN HD22 . 6680 1 318 . 1 1 28 28 ASN CA C 13 55.784 0.099 . 1 . . . . 28 ASN CA . 6680 1 319 . 1 1 28 28 ASN CB C 13 37.841 0.082 . 1 . . . . 28 ASN CB . 6680 1 320 . 1 1 28 28 ASN N N 15 115.541 0.105 . 1 . . . . 28 ASN N . 6680 1 321 . 1 1 28 28 ASN ND2 N 15 112.865 0.023 . 1 . . . . 28 ASN ND2 . 6680 1 322 . 1 1 29 29 ALA H H 1 7.736 0.006 . 1 . . . . 29 ALA HN . 6680 1 323 . 1 1 29 29 ALA HA H 1 4.072 0.072 . 1 . . . . 29 ALA HA . 6680 1 324 . 1 1 29 29 ALA HB1 H 1 1.234 0.021 . 1 . . . . 29 ALA HB . 6680 1 325 . 1 1 29 29 ALA HB2 H 1 1.234 0.021 . 1 . . . . 29 ALA HB . 6680 1 326 . 1 1 29 29 ALA HB3 H 1 1.234 0.021 . 1 . . . . 29 ALA HB . 6680 1 327 . 1 1 29 29 ALA CA C 13 55.124 0.199 . 1 . . . . 29 ALA CA . 6680 1 328 . 1 1 29 29 ALA CB C 13 17.972 0.326 . 1 . . . . 29 ALA CB . 6680 1 329 . 1 1 29 29 ALA N N 15 123.491 0.366 . 1 . . . . 29 ALA N . 6680 1 330 . 1 1 30 30 PHE H H 1 7.944 0.022 . 1 . . . . 30 PHE HN . 6680 1 331 . 1 1 30 30 PHE HA H 1 4.527 0.023 . 1 . . . . 30 PHE HA . 6680 1 332 . 1 1 30 30 PHE HB2 H 1 3.015 0.089 . 2 . . . . 30 PHE HB2 . 6680 1 333 . 1 1 30 30 PHE HB3 H 1 2.868 0.03 . 2 . . . . 30 PHE HB3 . 6680 1 334 . 1 1 30 30 PHE HD1 H 1 7.212 0.098 . 1 . . . . 30 PHE HD1 . 6680 1 335 . 1 1 30 30 PHE HD2 H 1 7.212 0.098 . 1 . . . . 30 PHE HD2 . 6680 1 336 . 1 1 30 30 PHE HE1 H 1 7.301 0.071 . 1 . . . . 30 PHE HE1 . 6680 1 337 . 1 1 30 30 PHE HE2 H 1 7.301 0.071 . 1 . . . . 30 PHE HE2 . 6680 1 338 . 1 1 30 30 PHE CA C 13 60.57 0.108 . 1 . . . . 30 PHE CA . 6680 1 339 . 1 1 30 30 PHE CB C 13 39.194 0.187 . 1 . . . . 30 PHE CB . 6680 1 340 . 1 1 30 30 PHE CD1 C 13 126.941 0 . 1 . . . . 30 PHE CD# . 6680 1 341 . 1 1 30 30 PHE CD2 C 13 126.941 0 . 1 . . . . 30 PHE CD# . 6680 1 342 . 1 1 30 30 PHE CE1 C 13 126.916 0 . 1 . . . . 30 PHE CE# . 6680 1 343 . 1 1 30 30 PHE CE2 C 13 126.916 0 . 1 . . . . 30 PHE CE# . 6680 1 344 . 1 1 30 30 PHE N N 15 118.142 0.086 . 1 . . . . 30 PHE N . 6680 1 345 . 1 1 31 31 ILE H H 1 8.447 0.01 . 1 . . . . 31 ILE HN . 6680 1 346 . 1 1 31 31 ILE HA H 1 3.67 0.024 . 1 . . . . 31 ILE HA . 6680 1 347 . 1 1 31 31 ILE HB H 1 2.051 0.025 . 1 . . . . 31 ILE HB . 6680 1 348 . 1 1 31 31 ILE HG12 H 1 1.635 0.016 . 2 . . . . 31 ILE HG12 . 6680 1 349 . 1 1 31 31 ILE HG13 H 1 1.31 0.027 . 2 . . . . 31 ILE HG13 . 6680 1 350 . 1 1 31 31 ILE HG21 H 1 0.853 0.017 . 1 . . . . 31 ILE HG2 . 6680 1 351 . 1 1 31 31 ILE HG22 H 1 0.853 0.017 . 1 . . . . 31 ILE HG2 . 6680 1 352 . 1 1 31 31 ILE HG23 H 1 0.853 0.017 . 1 . . . . 31 ILE HG2 . 6680 1 353 . 1 1 31 31 ILE HD11 H 1 0.711 0.013 . 1 . . . . 31 ILE HD1 . 6680 1 354 . 1 1 31 31 ILE HD12 H 1 0.711 0.013 . 1 . . . . 31 ILE HD1 . 6680 1 355 . 1 1 31 31 ILE HD13 H 1 0.711 0.013 . 1 . . . . 31 ILE HD1 . 6680 1 356 . 1 1 31 31 ILE CA C 13 64.744 0.095 . 1 . . . . 31 ILE CA . 6680 1 357 . 1 1 31 31 ILE CB C 13 36.89 0.087 . 1 . . . . 31 ILE CB . 6680 1 358 . 1 1 31 31 ILE CG1 C 13 29.199 0.065 . 1 . . . . 31 ILE CG1 . 6680 1 359 . 1 1 31 31 ILE CG2 C 13 12.726 0.002 . 1 . . . . 31 ILE CG2 . 6680 1 360 . 1 1 31 31 ILE CD1 C 13 12.264 0.003 . 1 . . . . 31 ILE CD1 . 6680 1 361 . 1 1 31 31 ILE N N 15 119.63 0.192 . 1 . . . . 31 ILE N . 6680 1 362 . 1 1 32 32 GLN H H 1 8.127 0.013 . 1 . . . . 32 GLN HN . 6680 1 363 . 1 1 32 32 GLN HA H 1 3.854 0.014 . 1 . . . . 32 GLN HA . 6680 1 364 . 1 1 32 32 GLN HB2 H 1 2.132 0.018 . 1 . . . . 32 GLN HB2 . 6680 1 365 . 1 1 32 32 GLN HB3 H 1 2.132 0.018 . 1 . . . . 32 GLN HB3 . 6680 1 366 . 1 1 32 32 GLN HG2 H 1 2.334 0.025 . 1 . . . . 32 GLN HG2 . 6680 1 367 . 1 1 32 32 GLN HG3 H 1 2.334 0.025 . 1 . . . . 32 GLN HG3 . 6680 1 368 . 1 1 32 32 GLN HE21 H 1 7.83 0.011 . 2 . . . . 32 GLN HE21 . 6680 1 369 . 1 1 32 32 GLN HE22 H 1 6.703 0.007 . 2 . . . . 32 GLN HE22 . 6680 1 370 . 1 1 32 32 GLN CA C 13 58.632 0.156 . 1 . . . . 32 GLN CA . 6680 1 371 . 1 1 32 32 GLN CB C 13 28.073 0.16 . 1 . . . . 32 GLN CB . 6680 1 372 . 1 1 32 32 GLN CG C 13 33.745 0.031 . 1 . . . . 32 GLN CG . 6680 1 373 . 1 1 32 32 GLN N N 15 119.246 0.15 . 1 . . . . 32 GLN N . 6680 1 374 . 1 1 32 32 GLN NE2 N 15 113.892 0.09 . 1 . . . . 32 GLN NE2 . 6680 1 375 . 1 1 33 33 SER H H 1 7.978 0.016 . 1 . . . . 33 SER HN . 6680 1 376 . 1 1 33 33 SER HA H 1 4.115 0.012 . 1 . . . . 33 SER HA . 6680 1 377 . 1 1 33 33 SER HB2 H 1 3.871 0.047 . 1 . . . . 33 SER HB2 . 6680 1 378 . 1 1 33 33 SER HB3 H 1 3.871 0.047 . 1 . . . . 33 SER HB3 . 6680 1 379 . 1 1 33 33 SER CA C 13 62.279 0.13 . 1 . . . . 33 SER CA . 6680 1 380 . 1 1 33 33 SER CB C 13 63.197 0.255 . 1 . . . . 33 SER CB . 6680 1 381 . 1 1 33 33 SER N N 15 115.402 0.028 . 1 . . . . 33 SER N . 6680 1 382 . 1 1 34 34 LEU H H 1 7.911 0.005 . 1 . . . . 34 LEU HN . 6680 1 383 . 1 1 34 34 LEU HA H 1 3.897 0.031 . 1 . . . . 34 LEU HA . 6680 1 384 . 1 1 34 34 LEU HB2 H 1 2.005 0.029 . 2 . . . . 34 LEU HB2 . 6680 1 385 . 1 1 34 34 LEU HB3 H 1 1.227 0.021 . 2 . . . . 34 LEU HB3 . 6680 1 386 . 1 1 34 34 LEU HG H 1 1.672 0.068 . 1 . . . . 34 LEU HG . 6680 1 387 . 1 1 34 34 LEU HD11 H 1 1.171 0.019 . 1 . . . . 34 LEU HD1 . 6680 1 388 . 1 1 34 34 LEU HD12 H 1 1.171 0.019 . 1 . . . . 34 LEU HD1 . 6680 1 389 . 1 1 34 34 LEU HD13 H 1 1.171 0.019 . 1 . . . . 34 LEU HD1 . 6680 1 390 . 1 1 34 34 LEU HD21 H 1 0.564 0.034 . 1 . . . . 34 LEU HD2 . 6680 1 391 . 1 1 34 34 LEU HD22 H 1 0.564 0.034 . 1 . . . . 34 LEU HD2 . 6680 1 392 . 1 1 34 34 LEU HD23 H 1 0.564 0.034 . 1 . . . . 34 LEU HD2 . 6680 1 393 . 1 1 34 34 LEU CA C 13 57.268 0.087 . 1 . . . . 34 LEU CA . 6680 1 394 . 1 1 34 34 LEU CB C 13 42.365 0.093 . 1 . . . . 34 LEU CB . 6680 1 395 . 1 1 34 34 LEU CG C 13 25.718 0 . 1 . . . . 34 LEU CG . 6680 1 396 . 1 1 34 34 LEU CD1 C 13 21.748 0 . 1 . . . . 34 LEU CD1 . 6680 1 397 . 1 1 34 34 LEU CD2 C 13 25.582 0.098 . 1 . . . . 34 LEU CD2 . 6680 1 398 . 1 1 34 34 LEU N N 15 121.268 0.311 . 1 . . . . 34 LEU N . 6680 1 399 . 1 1 35 35 LYS H H 1 7.84 0.012 . 1 . . . . 35 LYS HN . 6680 1 400 . 1 1 35 35 LYS HA H 1 4.016 0.013 . 1 . . . . 35 LYS HA . 6680 1 401 . 1 1 35 35 LYS HB2 H 1 1.892 0.034 . 1 . . . . 35 LYS HB2 . 6680 1 402 . 1 1 35 35 LYS HB3 H 1 1.892 0.034 . 1 . . . . 35 LYS HB3 . 6680 1 403 . 1 1 35 35 LYS HG2 H 1 1.407 0.002 . 1 . . . . 35 LYS HG2 . 6680 1 404 . 1 1 35 35 LYS HG3 H 1 1.407 0.002 . 1 . . . . 35 LYS HG3 . 6680 1 405 . 1 1 35 35 LYS HE2 H 1 2.856 0 . 2 . . . . 35 LYS HE2 . 6680 1 406 . 1 1 35 35 LYS HE3 H 1 2.794 0 . 2 . . . . 35 LYS HE3 . 6680 1 407 . 1 1 35 35 LYS CA C 13 59.03 0.093 . 1 . . . . 35 LYS CA . 6680 1 408 . 1 1 35 35 LYS CB C 13 32.966 0.07 . 1 . . . . 35 LYS CB . 6680 1 409 . 1 1 35 35 LYS CG C 13 25.407 0.361 . 1 . . . . 35 LYS CG . 6680 1 410 . 1 1 35 35 LYS CE C 13 42.141 0.118 . 1 . . . . 35 LYS CE . 6680 1 411 . 1 1 35 35 LYS N N 15 117.807 0.134 . 1 . . . . 35 LYS N . 6680 1 412 . 1 1 36 36 ASP H H 1 8.259 0.006 . 1 . . . . 36 ASP HN . 6680 1 413 . 1 1 36 36 ASP HA H 1 4.373 0.019 . 1 . . . . 36 ASP HA . 6680 1 414 . 1 1 36 36 ASP HB2 H 1 2.642 0.017 . 1 . . . . 36 ASP HB2 . 6680 1 415 . 1 1 36 36 ASP HB3 H 1 2.642 0.017 . 1 . . . . 36 ASP HB3 . 6680 1 416 . 1 1 36 36 ASP CA C 13 56.674 0.115 . 1 . . . . 36 ASP CA . 6680 1 417 . 1 1 36 36 ASP CB C 13 40.953 0.285 . 1 . . . . 36 ASP CB . 6680 1 418 . 1 1 36 36 ASP N N 15 118.806 0.101 . 1 . . . . 36 ASP N . 6680 1 419 . 1 1 37 37 ASP H H 1 7.533 0.006 . 1 . . . . 37 ASP HN . 6680 1 420 . 1 1 37 37 ASP HA H 1 4.941 0.018 . 1 . . . . 37 ASP HA . 6680 1 421 . 1 1 37 37 ASP HB2 H 1 2.66 0.007 . 2 . . . . 37 ASP HB2 . 6680 1 422 . 1 1 37 37 ASP HB3 H 1 2.545 0.008 . 2 . . . . 37 ASP HB3 . 6680 1 423 . 1 1 37 37 ASP CA C 13 51.809 0.023 . 1 . . . . 37 ASP CA . 6680 1 424 . 1 1 37 37 ASP CB C 13 40.863 0.296 . 1 . . . . 37 ASP CB . 6680 1 425 . 1 1 37 37 ASP N N 15 113.567 0.337 . 1 . . . . 37 ASP N . 6680 1 426 . 1 1 38 38 PRO HA H 1 4.417 0.045 . 1 . . . . 38 PRO HA . 6680 1 427 . 1 1 38 38 PRO HB2 H 1 2.481 0.012 . 1 . . . . 38 PRO HB2 . 6680 1 428 . 1 1 38 38 PRO HB3 H 1 2.481 0.012 . 1 . . . . 38 PRO HB3 . 6680 1 429 . 1 1 38 38 PRO HG2 H 1 2.008 0.019 . 1 . . . . 38 PRO HG2 . 6680 1 430 . 1 1 38 38 PRO HG3 H 1 2.008 0.019 . 1 . . . . 38 PRO HG3 . 6680 1 431 . 1 1 38 38 PRO HD2 H 1 4.245 0.014 . 1 . . . . 38 PRO HD2 . 6680 1 432 . 1 1 38 38 PRO HD3 H 1 4.245 0.014 . 1 . . . . 38 PRO HD3 . 6680 1 433 . 1 1 38 38 PRO CA C 13 64.402 0.11 . 1 . . . . 38 PRO CA . 6680 1 434 . 1 1 38 38 PRO CB C 13 32.252 0.169 . 1 . . . . 38 PRO CB . 6680 1 435 . 1 1 38 38 PRO CG C 13 27.129 0 . 1 . . . . 38 PRO CG . 6680 1 436 . 1 1 38 38 PRO CD C 13 52.832 0.216 . 1 . . . . 38 PRO CD . 6680 1 437 . 1 1 39 39 SER H H 1 8.254 0.011 . 1 . . . . 39 SER HN . 6680 1 438 . 1 1 39 39 SER HA H 1 4.007 0.009 . 1 . . . . 39 SER HA . 6680 1 439 . 1 1 39 39 SER HB2 H 1 4.318 0.015 . 1 . . . . 39 SER HB2 . 6680 1 440 . 1 1 39 39 SER HB3 H 1 4.318 0.015 . 1 . . . . 39 SER HB3 . 6680 1 441 . 1 1 39 39 SER CA C 13 61.404 0.391 . 1 . . . . 39 SER CA . 6680 1 442 . 1 1 39 39 SER CB C 13 62.761 0.167 . 1 . . . . 39 SER CB . 6680 1 443 . 1 1 39 39 SER N N 15 115.257 0.155 . 1 . . . . 39 SER N . 6680 1 444 . 1 1 40 40 GLN H H 1 7.686 0.007 . 1 . . . . 40 GLN HN . 6680 1 445 . 1 1 40 40 GLN HA H 1 4.65 0.06 . 1 . . . . 40 GLN HA . 6680 1 446 . 1 1 40 40 GLN HB2 H 1 1.924 0.017 . 1 . . . . 40 GLN HB2 . 6680 1 447 . 1 1 40 40 GLN HB3 H 1 1.924 0.017 . 1 . . . . 40 GLN HB3 . 6680 1 448 . 1 1 40 40 GLN HG2 H 1 2.509 0.095 . 2 . . . . 40 GLN HG2 . 6680 1 449 . 1 1 40 40 GLN HG3 H 1 2.324 0.037 . 2 . . . . 40 GLN HG3 . 6680 1 450 . 1 1 40 40 GLN CA C 13 55.164 0.343 . 1 . . . . 40 GLN CA . 6680 1 451 . 1 1 40 40 GLN CB C 13 28.552 0.286 . 1 . . . . 40 GLN CB . 6680 1 452 . 1 1 40 40 GLN CG C 13 33.614 0.083 . 1 . . . . 40 GLN CG . 6680 1 453 . 1 1 40 40 GLN N N 15 120.277 0.251 . 1 . . . . 40 GLN N . 6680 1 454 . 1 1 41 41 SER H H 1 7.502 0.005 . 1 . . . . 41 SER HN . 6680 1 455 . 1 1 41 41 SER HA H 1 3.813 0.032 . 1 . . . . 41 SER HA . 6680 1 456 . 1 1 41 41 SER HB2 H 1 3.826 0.02 . 1 . . . . 41 SER HB2 . 6680 1 457 . 1 1 41 41 SER HB3 H 1 3.826 0.02 . 1 . . . . 41 SER HB3 . 6680 1 458 . 1 1 41 41 SER CA C 13 62.889 0.097 . 1 . . . . 41 SER CA . 6680 1 459 . 1 1 41 41 SER CB C 13 63.626 0.264 . 1 . . . . 41 SER CB . 6680 1 460 . 1 1 41 41 SER N N 15 115.586 0.137 . 1 . . . . 41 SER N . 6680 1 461 . 1 1 42 42 ALA H H 1 8.534 0.007 . 1 . . . . 42 ALA HN . 6680 1 462 . 1 1 42 42 ALA HA H 1 4.026 0.016 . 1 . . . . 42 ALA HA . 6680 1 463 . 1 1 42 42 ALA HB1 H 1 1.358 0.02 . 1 . . . . 42 ALA HB . 6680 1 464 . 1 1 42 42 ALA HB2 H 1 1.358 0.02 . 1 . . . . 42 ALA HB . 6680 1 465 . 1 1 42 42 ALA HB3 H 1 1.358 0.02 . 1 . . . . 42 ALA HB . 6680 1 466 . 1 1 42 42 ALA CA C 13 55.425 0.197 . 1 . . . . 42 ALA CA . 6680 1 467 . 1 1 42 42 ALA CB C 13 18.188 0.315 . 1 . . . . 42 ALA CB . 6680 1 468 . 1 1 42 42 ALA N N 15 122.236 0.208 . 1 . . . . 42 ALA N . 6680 1 469 . 1 1 43 43 ASN H H 1 7.741 0.009 . 1 . . . . 43 ASN HN . 6680 1 470 . 1 1 43 43 ASN HA H 1 4.47 0.015 . 1 . . . . 43 ASN HA . 6680 1 471 . 1 1 43 43 ASN HB2 H 1 2.895 0.024 . 1 . . . . 43 ASN HB2 . 6680 1 472 . 1 1 43 43 ASN HB3 H 1 2.895 0.024 . 1 . . . . 43 ASN HB3 . 6680 1 473 . 1 1 43 43 ASN CA C 13 55.935 0.145 . 1 . . . . 43 ASN CA . 6680 1 474 . 1 1 43 43 ASN CB C 13 38.287 0.099 . 1 . . . . 43 ASN CB . 6680 1 475 . 1 1 43 43 ASN N N 15 117.908 0.127 . 1 . . . . 43 ASN N . 6680 1 476 . 1 1 44 44 VAL H H 1 8.121 0.008 . 1 . . . . 44 VAL HN . 6680 1 477 . 1 1 44 44 VAL HA H 1 3.619 0.066 . 1 . . . . 44 VAL HA . 6680 1 478 . 1 1 44 44 VAL HB H 1 1.935 0.032 . 1 . . . . 44 VAL HB . 6680 1 479 . 1 1 44 44 VAL HG11 H 1 0.925 0.033 . 1 . . . . 44 VAL HG1 . 6680 1 480 . 1 1 44 44 VAL HG12 H 1 0.925 0.033 . 1 . . . . 44 VAL HG1 . 6680 1 481 . 1 1 44 44 VAL HG13 H 1 0.925 0.033 . 1 . . . . 44 VAL HG1 . 6680 1 482 . 1 1 44 44 VAL HG21 H 1 0.872 0.013 . 1 . . . . 44 VAL HG2 . 6680 1 483 . 1 1 44 44 VAL HG22 H 1 0.872 0.013 . 1 . . . . 44 VAL HG2 . 6680 1 484 . 1 1 44 44 VAL HG23 H 1 0.872 0.013 . 1 . . . . 44 VAL HG2 . 6680 1 485 . 1 1 44 44 VAL CA C 13 66.178 0.131 . 1 . . . . 44 VAL CA . 6680 1 486 . 1 1 44 44 VAL CB C 13 31.858 0.031 . 1 . . . . 44 VAL CB . 6680 1 487 . 1 1 44 44 VAL CG1 C 13 19.979 0.281 . 1 . . . . 44 VAL CG1 . 6680 1 488 . 1 1 44 44 VAL CG2 C 13 20.945 0.16 . 1 . . . . 44 VAL CG2 . 6680 1 489 . 1 1 44 44 VAL N N 15 121.938 0.293 . 1 . . . . 44 VAL N . 6680 1 490 . 1 1 45 45 LEU H H 1 8.255 0.015 . 1 . . . . 45 LEU HN . 6680 1 491 . 1 1 45 45 LEU HA H 1 3.634 0.045 . 1 . . . . 45 LEU HA . 6680 1 492 . 1 1 45 45 LEU HB2 H 1 1.547 0.024 . 1 . . . . 45 LEU HB2 . 6680 1 493 . 1 1 45 45 LEU HB3 H 1 1.547 0.024 . 1 . . . . 45 LEU HB3 . 6680 1 494 . 1 1 45 45 LEU HG H 1 1.589 0.009 . 1 . . . . 45 LEU HG . 6680 1 495 . 1 1 45 45 LEU HD11 H 1 0.76 0.016 . 1 . . . . 45 LEU HD1 . 6680 1 496 . 1 1 45 45 LEU HD12 H 1 0.76 0.016 . 1 . . . . 45 LEU HD1 . 6680 1 497 . 1 1 45 45 LEU HD13 H 1 0.76 0.016 . 1 . . . . 45 LEU HD1 . 6680 1 498 . 1 1 45 45 LEU HD21 H 1 0.746 0.021 . 1 . . . . 45 LEU HD2 . 6680 1 499 . 1 1 45 45 LEU HD22 H 1 0.746 0.021 . 1 . . . . 45 LEU HD2 . 6680 1 500 . 1 1 45 45 LEU HD23 H 1 0.746 0.021 . 1 . . . . 45 LEU HD2 . 6680 1 501 . 1 1 45 45 LEU CA C 13 57.945 0.117 . 1 . . . . 45 LEU CA . 6680 1 502 . 1 1 45 45 LEU CB C 13 41.493 0.09 . 1 . . . . 45 LEU CB . 6680 1 503 . 1 1 45 45 LEU CG C 13 25.505 0.357 . 1 . . . . 45 LEU CG . 6680 1 504 . 1 1 45 45 LEU CD1 C 13 24.551 0.112 . 1 . . . . 45 LEU CD1 . 6680 1 505 . 1 1 45 45 LEU CD2 C 13 23.958 0.444 . 1 . . . . 45 LEU CD2 . 6680 1 506 . 1 1 45 45 LEU N N 15 118.548 0.188 . 1 . . . . 45 LEU N . 6680 1 507 . 1 1 46 46 ALA H H 1 7.509 0.007 . 1 . . . . 46 ALA HN . 6680 1 508 . 1 1 46 46 ALA HA H 1 4.047 0.007 . 1 . . . . 46 ALA HA . 6680 1 509 . 1 1 46 46 ALA HB1 H 1 1.475 0.019 . 1 . . . . 46 ALA HB . 6680 1 510 . 1 1 46 46 ALA HB2 H 1 1.475 0.019 . 1 . . . . 46 ALA HB . 6680 1 511 . 1 1 46 46 ALA HB3 H 1 1.475 0.019 . 1 . . . . 46 ALA HB . 6680 1 512 . 1 1 46 46 ALA CA C 13 54.93 0.115 . 1 . . . . 46 ALA CA . 6680 1 513 . 1 1 46 46 ALA CB C 13 18.151 0.093 . 1 . . . . 46 ALA CB . 6680 1 514 . 1 1 46 46 ALA N N 15 119.789 0.132 . 1 . . . . 46 ALA N . 6680 1 515 . 1 1 47 47 GLU H H 1 7.784 0.007 . 1 . . . . 47 GLU HN . 6680 1 516 . 1 1 47 47 GLU HA H 1 3.968 0.035 . 1 . . . . 47 GLU HA . 6680 1 517 . 1 1 47 47 GLU HB2 H 1 2.13 0.024 . 1 . . . . 47 GLU HB2 . 6680 1 518 . 1 1 47 47 GLU HB3 H 1 2.13 0.024 . 1 . . . . 47 GLU HB3 . 6680 1 519 . 1 1 47 47 GLU HG2 H 1 2.412 0.036 . 1 . . . . 47 GLU HG2 . 6680 1 520 . 1 1 47 47 GLU HG3 H 1 2.412 0.036 . 1 . . . . 47 GLU HG3 . 6680 1 521 . 1 1 47 47 GLU CA C 13 59.059 0.098 . 1 . . . . 47 GLU CA . 6680 1 522 . 1 1 47 47 GLU CB C 13 29.667 0.119 . 1 . . . . 47 GLU CB . 6680 1 523 . 1 1 47 47 GLU CG C 13 36.315 0.094 . 1 . . . . 47 GLU CG . 6680 1 524 . 1 1 47 47 GLU N N 15 119.663 0.168 . 1 . . . . 47 GLU N . 6680 1 525 . 1 1 48 48 ALA H H 1 8.342 0.012 . 1 . . . . 48 ALA HN . 6680 1 526 . 1 1 48 48 ALA HA H 1 3.522 0.039 . 1 . . . . 48 ALA HA . 6680 1 527 . 1 1 48 48 ALA HB1 H 1 0.579 0.022 . 1 . . . . 48 ALA HB . 6680 1 528 . 1 1 48 48 ALA HB2 H 1 0.579 0.022 . 1 . . . . 48 ALA HB . 6680 1 529 . 1 1 48 48 ALA HB3 H 1 0.579 0.022 . 1 . . . . 48 ALA HB . 6680 1 530 . 1 1 48 48 ALA CA C 13 55.207 0.069 . 1 . . . . 48 ALA CA . 6680 1 531 . 1 1 48 48 ALA CB C 13 17.601 0.377 . 1 . . . . 48 ALA CB . 6680 1 532 . 1 1 48 48 ALA N N 15 123.336 0.287 . 1 . . . . 48 ALA N . 6680 1 533 . 1 1 49 49 GLN H H 1 8.383 0.011 . 1 . . . . 49 GLN HN . 6680 1 534 . 1 1 49 49 GLN HA H 1 3.811 0.014 . 1 . . . . 49 GLN HA . 6680 1 535 . 1 1 49 49 GLN HB2 H 1 1.972 0.017 . 1 . . . . 49 GLN HB2 . 6680 1 536 . 1 1 49 49 GLN HB3 H 1 1.972 0.017 . 1 . . . . 49 GLN HB3 . 6680 1 537 . 1 1 49 49 GLN HG2 H 1 2.212 0.042 . 1 . . . . 49 GLN HG2 . 6680 1 538 . 1 1 49 49 GLN HG3 H 1 2.212 0.042 . 1 . . . . 49 GLN HG3 . 6680 1 539 . 1 1 49 49 GLN HE21 H 1 7.445 0.006 . 2 . . . . 49 GLN HE21 . 6680 1 540 . 1 1 49 49 GLN HE22 H 1 6.853 0.01 . 2 . . . . 49 GLN HE22 . 6680 1 541 . 1 1 49 49 GLN CA C 13 58.391 0.14 . 1 . . . . 49 GLN CA . 6680 1 542 . 1 1 49 49 GLN CB C 13 28.757 0.153 . 1 . . . . 49 GLN CB . 6680 1 543 . 1 1 49 49 GLN CG C 13 33.764 0.121 . 1 . . . . 49 GLN CG . 6680 1 544 . 1 1 49 49 GLN N N 15 117.468 0.059 . 1 . . . . 49 GLN N . 6680 1 545 . 1 1 49 49 GLN NE2 N 15 112.307 0.068 . 1 . . . . 49 GLN NE2 . 6680 1 546 . 1 1 50 50 LYS H H 1 7.526 0.004 . 1 . . . . 50 LYS HN . 6680 1 547 . 1 1 50 50 LYS HA H 1 4.073 0.029 . 1 . . . . 50 LYS HA . 6680 1 548 . 1 1 50 50 LYS HB2 H 1 1.878 0.009 . 1 . . . . 50 LYS HB2 . 6680 1 549 . 1 1 50 50 LYS HB3 H 1 1.878 0.009 . 1 . . . . 50 LYS HB3 . 6680 1 550 . 1 1 50 50 LYS HG2 H 1 1.419 0.028 . 1 . . . . 50 LYS HG2 . 6680 1 551 . 1 1 50 50 LYS HG3 H 1 1.419 0.028 . 1 . . . . 50 LYS HG3 . 6680 1 552 . 1 1 50 50 LYS CA C 13 59.329 0.118 . 1 . . . . 50 LYS CA . 6680 1 553 . 1 1 50 50 LYS CB C 13 32.482 0.124 . 1 . . . . 50 LYS CB . 6680 1 554 . 1 1 50 50 LYS CG C 13 25.412 0.17 . 1 . . . . 50 LYS CG . 6680 1 555 . 1 1 50 50 LYS N N 15 118.481 0.178 . 1 . . . . 50 LYS N . 6680 1 556 . 1 1 51 51 LEU H H 1 7.704 0.021 . 1 . . . . 51 LEU HN . 6680 1 557 . 1 1 51 51 LEU HA H 1 4.148 0.034 . 1 . . . . 51 LEU HA . 6680 1 558 . 1 1 51 51 LEU HB2 H 1 1.724 0.045 . 1 . . . . 51 LEU HB2 . 6680 1 559 . 1 1 51 51 LEU HB3 H 1 1.724 0.045 . 1 . . . . 51 LEU HB3 . 6680 1 560 . 1 1 51 51 LEU HG H 1 1.597 0.011 . 1 . . . . 51 LEU HG . 6680 1 561 . 1 1 51 51 LEU HD11 H 1 0.984 0.069 . 1 . . . . 51 LEU HD1 . 6680 1 562 . 1 1 51 51 LEU HD12 H 1 0.984 0.069 . 1 . . . . 51 LEU HD1 . 6680 1 563 . 1 1 51 51 LEU HD13 H 1 0.984 0.069 . 1 . . . . 51 LEU HD1 . 6680 1 564 . 1 1 51 51 LEU HD21 H 1 0.832 0.019 . 1 . . . . 51 LEU HD2 . 6680 1 565 . 1 1 51 51 LEU HD22 H 1 0.832 0.019 . 1 . . . . 51 LEU HD2 . 6680 1 566 . 1 1 51 51 LEU HD23 H 1 0.832 0.019 . 1 . . . . 51 LEU HD2 . 6680 1 567 . 1 1 51 51 LEU CA C 13 57.308 0.132 . 1 . . . . 51 LEU CA . 6680 1 568 . 1 1 51 51 LEU CB C 13 42.075 0.103 . 1 . . . . 51 LEU CB . 6680 1 569 . 1 1 51 51 LEU CG C 13 29.72 0 . 1 . . . . 51 LEU CG . 6680 1 570 . 1 1 51 51 LEU CD1 C 13 24.249 0.084 . 1 . . . . 51 LEU CD1 . 6680 1 571 . 1 1 51 51 LEU CD2 C 13 24.038 0.028 . 1 . . . . 51 LEU CD2 . 6680 1 572 . 1 1 51 51 LEU N N 15 120.391 0.192 . 1 . . . . 51 LEU N . 6680 1 573 . 1 1 52 52 ASN H H 1 8.627 0.009 . 1 . . . . 52 ASN HN . 6680 1 574 . 1 1 52 52 ASN HA H 1 3.922 0.016 . 1 . . . . 52 ASN HA . 6680 1 575 . 1 1 52 52 ASN HB2 H 1 2.984 0.033 . 2 . . . . 52 ASN HB2 . 6680 1 576 . 1 1 52 52 ASN HB3 H 1 2.514 0.025 . 2 . . . . 52 ASN HB3 . 6680 1 577 . 1 1 52 52 ASN HD21 H 1 7.521 0.006 . 2 . . . . 52 ASN HD21 . 6680 1 578 . 1 1 52 52 ASN HD22 H 1 6.642 0.006 . 2 . . . . 52 ASN HD22 . 6680 1 579 . 1 1 52 52 ASN CA C 13 57.214 0.042 . 1 . . . . 52 ASN CA . 6680 1 580 . 1 1 52 52 ASN CB C 13 41.522 0.159 . 1 . . . . 52 ASN CB . 6680 1 581 . 1 1 52 52 ASN N N 15 117.417 0.087 . 1 . . . . 52 ASN N . 6680 1 582 . 1 1 52 52 ASN ND2 N 15 114.62 0.136 . 1 . . . . 52 ASN ND2 . 6680 1 583 . 1 1 53 53 ASP H H 1 8.079 0.011 . 1 . . . . 53 ASP HN . 6680 1 584 . 1 1 53 53 ASP HA H 1 4.471 0.017 . 1 . . . . 53 ASP HA . 6680 1 585 . 1 1 53 53 ASP HB2 H 1 2.73 0.015 . 1 . . . . 53 ASP HB2 . 6680 1 586 . 1 1 53 53 ASP HB3 H 1 2.73 0.015 . 1 . . . . 53 ASP HB3 . 6680 1 587 . 1 1 53 53 ASP CA C 13 56.398 0.311 . 1 . . . . 53 ASP CA . 6680 1 588 . 1 1 53 53 ASP CB C 13 40.328 0.182 . 1 . . . . 53 ASP CB . 6680 1 589 . 1 1 53 53 ASP N N 15 117.87 0.122 . 1 . . . . 53 ASP N . 6680 1 590 . 1 1 54 54 VAL H H 1 7.938 0.004 . 1 . . . . 54 VAL HN . 6680 1 591 . 1 1 54 54 VAL HA H 1 4.118 0.018 . 1 . . . . 54 VAL HA . 6680 1 592 . 1 1 54 54 VAL HB H 1 2.274 0.032 . 1 . . . . 54 VAL HB . 6680 1 593 . 1 1 54 54 VAL HG11 H 1 1.049 0.026 . 1 . . . . 54 VAL HG1 . 6680 1 594 . 1 1 54 54 VAL HG12 H 1 1.049 0.026 . 1 . . . . 54 VAL HG1 . 6680 1 595 . 1 1 54 54 VAL HG13 H 1 1.049 0.026 . 1 . . . . 54 VAL HG1 . 6680 1 596 . 1 1 54 54 VAL HG21 H 1 0.986 0.033 . 1 . . . . 54 VAL HG2 . 6680 1 597 . 1 1 54 54 VAL HG22 H 1 0.986 0.033 . 1 . . . . 54 VAL HG2 . 6680 1 598 . 1 1 54 54 VAL HG23 H 1 0.986 0.033 . 1 . . . . 54 VAL HG2 . 6680 1 599 . 1 1 54 54 VAL CA C 13 64.065 0.117 . 1 . . . . 54 VAL CA . 6680 1 600 . 1 1 54 54 VAL CB C 13 32.076 0.049 . 1 . . . . 54 VAL CB . 6680 1 601 . 1 1 54 54 VAL CG1 C 13 21.274 0.208 . 1 . . . . 54 VAL CG1 . 6680 1 602 . 1 1 54 54 VAL CG2 C 13 22.416 0.475 . 1 . . . . 54 VAL CG2 . 6680 1 603 . 1 1 54 54 VAL N N 15 118.573 0.123 . 1 . . . . 54 VAL N . 6680 1 604 . 1 1 55 55 GLN H H 1 7.562 0.016 . 1 . . . . 55 GLN HN . 6680 1 605 . 1 1 55 55 GLN HA H 1 4.352 0.015 . 1 . . . . 55 GLN HA . 6680 1 606 . 1 1 55 55 GLN HB2 H 1 1.927 0.118 . 1 . . . . 55 GLN HB2 . 6680 1 607 . 1 1 55 55 GLN HB3 H 1 1.927 0.118 . 1 . . . . 55 GLN HB3 . 6680 1 608 . 1 1 55 55 GLN HG2 H 1 2.321 0.025 . 2 . . . . 55 GLN HG2 . 6680 1 609 . 1 1 55 55 GLN HG3 H 1 2.674 0.033 . 2 . . . . 55 GLN HG3 . 6680 1 610 . 1 1 55 55 GLN HE21 H 1 7.931 0.054 . 2 . . . . 55 GLN HE21 . 6680 1 611 . 1 1 55 55 GLN HE22 H 1 6.877 0.005 . 2 . . . . 55 GLN HE22 . 6680 1 612 . 1 1 55 55 GLN CA C 13 55.891 0.128 . 1 . . . . 55 GLN CA . 6680 1 613 . 1 1 55 55 GLN CB C 13 28.404 0.116 . 1 . . . . 55 GLN CB . 6680 1 614 . 1 1 55 55 GLN CG C 13 36.142 0.059 . 1 . . . . 55 GLN CG . 6680 1 615 . 1 1 55 55 GLN N N 15 119.858 0.172 . 1 . . . . 55 GLN N . 6680 1 616 . 1 1 55 55 GLN NE2 N 15 116.484 0.095 . 1 . . . . 55 GLN NE2 . 6680 1 617 . 1 1 56 56 ALA H H 1 7.085 0.009 . 1 . . . . 56 ALA HN . 6680 1 618 . 1 1 56 56 ALA HA H 1 3.899 0.015 . 1 . . . . 56 ALA HA . 6680 1 619 . 1 1 56 56 ALA HB1 H 1 1.359 0.015 . 1 . . . . 56 ALA HB . 6680 1 620 . 1 1 56 56 ALA HB2 H 1 1.359 0.015 . 1 . . . . 56 ALA HB . 6680 1 621 . 1 1 56 56 ALA HB3 H 1 1.359 0.015 . 1 . . . . 56 ALA HB . 6680 1 622 . 1 1 56 56 ALA CA C 13 54.53 0.042 . 1 . . . . 56 ALA CA . 6680 1 623 . 1 1 56 56 ALA CB C 13 19.98 0.027 . 1 . . . . 56 ALA CB . 6680 1 624 . 1 1 56 56 ALA N N 15 127.887 0.544 . 1 . . . . 56 ALA N . 6680 1 625 . 1 1 57 57 PRO HA H 1 3.992 0.026 . 1 . . . . 57 PRO HA . 6680 1 626 . 1 1 57 57 PRO HB2 H 1 2.85 0.004 . 1 . . . . 57 PRO HB2 . 6680 1 627 . 1 1 57 57 PRO HB3 H 1 2.85 0.004 . 1 . . . . 57 PRO HB3 . 6680 1 628 . 1 1 57 57 PRO CA C 13 62.537 0.182 . 1 . . . . 57 PRO CA . 6680 1 629 . 1 1 57 57 PRO CB C 13 32.425 0 . 1 . . . . 57 PRO CB . 6680 1 630 . 1 1 58 58 LYS H H 1 8.326 0.008 . 1 . . . . 58 LYS HN . 6680 1 631 . 1 1 58 58 LYS HA H 1 4.117 0.097 . 1 . . . . 58 LYS HA . 6680 1 632 . 1 1 58 58 LYS HB2 H 1 1.831 0.012 . 1 . . . . 58 LYS HB2 . 6680 1 633 . 1 1 58 58 LYS HB3 H 1 1.831 0.012 . 1 . . . . 58 LYS HB3 . 6680 1 634 . 1 1 58 58 LYS HG2 H 1 2.003 0 . 1 . . . . 58 LYS HG2 . 6680 1 635 . 1 1 58 58 LYS HG3 H 1 2.003 0 . 1 . . . . 58 LYS HG3 . 6680 1 636 . 1 1 58 58 LYS CA C 13 55.566 0 . 1 . . . . 58 LYS CA . 6680 1 637 . 1 1 58 58 LYS CB C 13 30.095 0.303 . 1 . . . . 58 LYS CB . 6680 1 638 . 1 1 58 58 LYS N N 15 123.383 0.281 . 1 . . . . 58 LYS N . 6680 1 639 . 1 1 59 59 ALA H H 1 7.962 0.007 . 1 . . . . 59 ALA HN . 6680 1 640 . 1 1 59 59 ALA HA H 1 4.095 0 . 1 . . . . 59 ALA HA . 6680 1 641 . 1 1 59 59 ALA HB1 H 1 1.309 0.002 . 1 . . . . 59 ALA HB . 6680 1 642 . 1 1 59 59 ALA HB2 H 1 1.309 0.002 . 1 . . . . 59 ALA HB . 6680 1 643 . 1 1 59 59 ALA HB3 H 1 1.309 0.002 . 1 . . . . 59 ALA HB . 6680 1 644 . 1 1 59 59 ALA CA C 13 53.856 0.01 . 1 . . . . 59 ALA CA . 6680 1 645 . 1 1 59 59 ALA CB C 13 20.17 0.021 . 1 . . . . 59 ALA CB . 6680 1 646 . 1 1 59 59 ALA N N 15 131.99 0 . 1 . . . . 59 ALA N . 6680 1 stop_ save_