data_6679 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6679 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 G311 'Structure analysis' . 6679 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 NMR 6679 1 1 IgG-binding 6679 1 1 'protein G' 6679 1 1 'phage display' 6679 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6679 _Entry.Title ; G311 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-08 _Entry.Accession_date 2005-06-08 _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 'Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for G311' _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 . . . 6679 2 Cheon Yeh . . . 6679 3 Patrick Alexander . . . 6679 4 Philip Bryan . . . 6679 5 John Orban . . . 6679 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6679 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 226 6679 '15N chemical shifts' 60 6679 '1H chemical shifts' 355 6679 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 . 6679 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6679 _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 . . . 6679 1 2 D. Yeh Cheon . . 6679 1 3 Patrick Alexander . . . 6679 1 4 Philip Bryan N. . . 6679 1 5 John Orban . . . 6679 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IgG-binding 6679 1 NMR 6679 1 'phage display' 6679 1 'protein G' 6679 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6679 _Assembly.ID 1 _Assembly.Name G311 _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 G311 1 $G311_mutant_protein . . no native no no . . . 6679 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G311_mutant_protein _Entity.Sf_category entity _Entity.Sf_framecode G311_mutant_protein _Entity.Entry_ID 6679 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name G311 _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 ; MYYLVVNKGQNAFYETLTKA VDAETARNAFIQSLKDDGVQ GVWTYDDATKTFTVQA ; _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 2014-02-07 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 1ZXH . "G311 Mutant Protein" . . . . . 100.00 56 100.00 100.00 1.85e-31 . . . . 6679 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID g311 . 6679 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID g311 . 6679 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID iGg-BINDING 6679 1 nmr 6679 1 'PHAGE DISPLAY' 6679 1 'PROTEIN g' 6679 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 . 6679 1 2 . TYR . 6679 1 3 . TYR . 6679 1 4 . LEU . 6679 1 5 . VAL . 6679 1 6 . VAL . 6679 1 7 . ASN . 6679 1 8 . LYS . 6679 1 9 . GLY . 6679 1 10 . GLN . 6679 1 11 . ASN . 6679 1 12 . ALA . 6679 1 13 . PHE . 6679 1 14 . TYR . 6679 1 15 . GLU . 6679 1 16 . THR . 6679 1 17 . LEU . 6679 1 18 . THR . 6679 1 19 . LYS . 6679 1 20 . ALA . 6679 1 21 . VAL . 6679 1 22 . ASP . 6679 1 23 . ALA . 6679 1 24 . GLU . 6679 1 25 . THR . 6679 1 26 . ALA . 6679 1 27 . ARG . 6679 1 28 . ASN . 6679 1 29 . ALA . 6679 1 30 . PHE . 6679 1 31 . ILE . 6679 1 32 . GLN . 6679 1 33 . SER . 6679 1 34 . LEU . 6679 1 35 . LYS . 6679 1 36 . ASP . 6679 1 37 . ASP . 6679 1 38 . GLY . 6679 1 39 . VAL . 6679 1 40 . GLN . 6679 1 41 . GLY . 6679 1 42 . VAL . 6679 1 43 . TRP . 6679 1 44 . THR . 6679 1 45 . TYR . 6679 1 46 . ASP . 6679 1 47 . ASP . 6679 1 48 . ALA . 6679 1 49 . THR . 6679 1 50 . LYS . 6679 1 51 . THR . 6679 1 52 . PHE . 6679 1 53 . THR . 6679 1 54 . VAL . 6679 1 55 . GLN . 6679 1 56 . ALA . 6679 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 6679 1 . TYR 2 2 6679 1 . TYR 3 3 6679 1 . LEU 4 4 6679 1 . VAL 5 5 6679 1 . VAL 6 6 6679 1 . ASN 7 7 6679 1 . LYS 8 8 6679 1 . GLY 9 9 6679 1 . GLN 10 10 6679 1 . ASN 11 11 6679 1 . ALA 12 12 6679 1 . PHE 13 13 6679 1 . TYR 14 14 6679 1 . GLU 15 15 6679 1 . THR 16 16 6679 1 . LEU 17 17 6679 1 . THR 18 18 6679 1 . LYS 19 19 6679 1 . ALA 20 20 6679 1 . VAL 21 21 6679 1 . ASP 22 22 6679 1 . ALA 23 23 6679 1 . GLU 24 24 6679 1 . THR 25 25 6679 1 . ALA 26 26 6679 1 . ARG 27 27 6679 1 . ASN 28 28 6679 1 . ALA 29 29 6679 1 . PHE 30 30 6679 1 . ILE 31 31 6679 1 . GLN 32 32 6679 1 . SER 33 33 6679 1 . LEU 34 34 6679 1 . LYS 35 35 6679 1 . ASP 36 36 6679 1 . ASP 37 37 6679 1 . GLY 38 38 6679 1 . VAL 39 39 6679 1 . GLN 40 40 6679 1 . GLY 41 41 6679 1 . VAL 42 42 6679 1 . TRP 43 43 6679 1 . THR 44 44 6679 1 . TYR 45 45 6679 1 . ASP 46 46 6679 1 . ASP 47 47 6679 1 . ALA 48 48 6679 1 . THR 49 49 6679 1 . LYS 50 50 6679 1 . THR 51 51 6679 1 . PHE 52 52 6679 1 . THR 53 53 6679 1 . VAL 54 54 6679 1 . GLN 55 55 6679 1 . ALA 56 56 6679 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 6679 _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 $G311_mutant_protein . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 6679 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 6679 _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 $G311_mutant_protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6679 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6679 _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 G311 '[U-13C; U-15N]' . . 1 $G311_mutant_protein . . . 0.2 0.4 mM . . . . 6679 1 2 'postassium phosphate buffer' . . . . . . . 100 . . mM . . . . 6679 1 3 D2O . . . . . . . 10 . . % . . . . 6679 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6679 _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 G311 [U-15N] . . 1 $G311_mutant_protein . . . 0.2 0.4 mM . . . . 6679 2 2 'postassium phosphate buffer' . . . . . . . 100 . . mM . . . . 6679 2 3 D2O . . . . . . . 10 . . % . . . . 6679 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 6679 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 0.1 pH 6679 1 temperature 275 . K 6679 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6679 _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 . . 6679 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 6679 _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 6679 _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 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 2 '3D HNCO' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 3 '3D CBCACONH' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 4 '3D HBHA(CBCACO)NH' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 5 3D(H)C(CO)NH-TOCSY no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 6 '3d h(CCO)NH-TOCSY' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 7 '2D TOCSY' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 8 '2D CBHD' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 9 '2D CBHE' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 10 '2D TOCSY' no 1 $3D_HNCACB . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6679 1 stop_ save_ save_3D_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCACB _NMR_spec_expt.Entry_ID 6679 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 3D_HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $software_1 _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 6679 _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 . . . . . . . . . 6679 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6679 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6679 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 6679 _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 $sample_1 isotropic 6679 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 HA H 1 4.273 0.065 . 1 . . . . 1 MET HA . 6679 1 2 . 1 1 1 1 MET HE1 H 1 1.95 0.016 . 1 . . . . 1 MET HE . 6679 1 3 . 1 1 1 1 MET HE2 H 1 1.95 0.016 . 1 . . . . 1 MET HE . 6679 1 4 . 1 1 1 1 MET HE3 H 1 1.95 0.016 . 1 . . . . 1 MET HE . 6679 1 5 . 1 1 1 1 MET C C 13 183.159 0 . 1 . . . . 1 MET C . 6679 1 6 . 1 1 1 1 MET CE C 13 13.774 0.055 . 1 . . . . 1 MET CE . 6679 1 7 . 1 1 2 2 TYR H H 1 8.364 0.026 . 1 . . . . 2 TYR HN . 6679 1 8 . 1 1 2 2 TYR HA H 1 5.278 0.028 . 1 . . . . 2 TYR HA . 6679 1 9 . 1 1 2 2 TYR HD1 H 1 7.101 0.027 . 1 . . . . 2 TYR HD1 . 6679 1 10 . 1 1 2 2 TYR HD2 H 1 7.101 0.027 . 1 . . . . 2 TYR HD2 . 6679 1 11 . 1 1 2 2 TYR HE1 H 1 6.903 0.004 . 1 . . . . 2 TYR HE1 . 6679 1 12 . 1 1 2 2 TYR HE2 H 1 6.903 0.004 . 1 . . . . 2 TYR HE2 . 6679 1 13 . 1 1 2 2 TYR C C 13 180.352 0 . 1 . . . . 2 TYR C . 6679 1 14 . 1 1 2 2 TYR CA C 13 53.921 0.114 . 1 . . . . 2 TYR CA . 6679 1 15 . 1 1 2 2 TYR CB C 13 39.873 0.007 . 1 . . . . 2 TYR CB . 6679 1 16 . 1 1 2 2 TYR CE1 C 13 114.873 0.074 . 1 . . . . 2 TYR CE# . 6679 1 17 . 1 1 2 2 TYR CE2 C 13 114.873 0.074 . 1 . . . . 2 TYR CE# . 6679 1 18 . 1 1 2 2 TYR N N 15 118.483 0.018 . 1 . . . . 2 TYR N . 6679 1 19 . 1 1 3 3 TYR H H 1 9.204 0.015 . 1 . . . . 3 TYR HN . 6679 1 20 . 1 1 3 3 TYR HA H 1 5.428 0.076 . 1 . . . . 3 TYR HA . 6679 1 21 . 1 1 3 3 TYR HB2 H 1 3.185 0.027 . 1 . . . . 3 TYR HB2 . 6679 1 22 . 1 1 3 3 TYR HB3 H 1 3.185 0.027 . 1 . . . . 3 TYR HB3 . 6679 1 23 . 1 1 3 3 TYR HD1 H 1 7.116 0.044 . 1 . . . . 3 TYR HD1 . 6679 1 24 . 1 1 3 3 TYR HD2 H 1 7.116 0.044 . 1 . . . . 3 TYR HD2 . 6679 1 25 . 1 1 3 3 TYR HE1 H 1 6.61 0.071 . 1 . . . . 3 TYR HE1 . 6679 1 26 . 1 1 3 3 TYR HE2 H 1 6.61 0.071 . 1 . . . . 3 TYR HE2 . 6679 1 27 . 1 1 3 3 TYR C C 13 178.903 0 . 1 . . . . 3 TYR C . 6679 1 28 . 1 1 3 3 TYR CA C 13 54.062 0.515 . 1 . . . . 3 TYR CA . 6679 1 29 . 1 1 3 3 TYR CB C 13 38.373 0.093 . 1 . . . . 3 TYR CB . 6679 1 30 . 1 1 3 3 TYR CD1 C 13 130.36 0.136 . 1 . . . . 3 TYR CD# . 6679 1 31 . 1 1 3 3 TYR CD2 C 13 130.36 0.136 . 1 . . . . 3 TYR CD# . 6679 1 32 . 1 1 3 3 TYR CE1 C 13 115.087 0.012 . 1 . . . . 3 TYR CE# . 6679 1 33 . 1 1 3 3 TYR CE2 C 13 115.087 0.012 . 1 . . . . 3 TYR CE# . 6679 1 34 . 1 1 3 3 TYR N N 15 118.997 0.129 . 1 . . . . 3 TYR N . 6679 1 35 . 1 1 4 4 LEU H H 1 8.416 0.023 . 1 . . . . 4 LEU HN . 6679 1 36 . 1 1 4 4 LEU HA H 1 5.11 0.036 . 1 . . . . 4 LEU HA . 6679 1 37 . 1 1 4 4 LEU HD11 H 1 0.719 0.034 . 1 . . . . 4 LEU HD1 . 6679 1 38 . 1 1 4 4 LEU HD12 H 1 0.719 0.034 . 1 . . . . 4 LEU HD1 . 6679 1 39 . 1 1 4 4 LEU HD13 H 1 0.719 0.034 . 1 . . . . 4 LEU HD1 . 6679 1 40 . 1 1 4 4 LEU C C 13 180.048 0 . 1 . . . . 4 LEU C . 6679 1 41 . 1 1 4 4 LEU CA C 13 50.157 0.234 . 1 . . . . 4 LEU CA . 6679 1 42 . 1 1 4 4 LEU N N 15 123.757 0.279 . 1 . . . . 4 LEU N . 6679 1 43 . 1 1 5 5 VAL H H 1 8.906 0.028 . 1 . . . . 5 VAL HN . 6679 1 44 . 1 1 5 5 VAL HA H 1 4.376 0.031 . 1 . . . . 5 VAL HA . 6679 1 45 . 1 1 5 5 VAL HB H 1 1.89 0.021 . 1 . . . . 5 VAL HB . 6679 1 46 . 1 1 5 5 VAL HG11 H 1 0.786 0.022 . 1 . . . . 5 VAL HG1 . 6679 1 47 . 1 1 5 5 VAL HG12 H 1 0.786 0.022 . 1 . . . . 5 VAL HG1 . 6679 1 48 . 1 1 5 5 VAL HG13 H 1 0.786 0.022 . 1 . . . . 5 VAL HG1 . 6679 1 49 . 1 1 5 5 VAL HG21 H 1 0.155 0.028 . 1 . . . . 5 VAL HG2 . 6679 1 50 . 1 1 5 5 VAL HG22 H 1 0.155 0.028 . 1 . . . . 5 VAL HG2 . 6679 1 51 . 1 1 5 5 VAL HG23 H 1 0.155 0.028 . 1 . . . . 5 VAL HG2 . 6679 1 52 . 1 1 5 5 VAL C C 13 181.335 0 . 1 . . . . 5 VAL C . 6679 1 53 . 1 1 5 5 VAL CA C 13 58.088 0.104 . 1 . . . . 5 VAL CA . 6679 1 54 . 1 1 5 5 VAL CB C 13 31.416 0.14 . 1 . . . . 5 VAL CB . 6679 1 55 . 1 1 5 5 VAL CG2 C 13 20.419 0.057 . 1 . . . . 5 VAL CG2 . 6679 1 56 . 1 1 5 5 VAL N N 15 127.145 0.039 . 1 . . . . 5 VAL N . 6679 1 57 . 1 1 6 6 VAL H H 1 8.999 0.009 . 1 . . . . 6 VAL HN . 6679 1 58 . 1 1 6 6 VAL HA H 1 4.612 0.038 . 1 . . . . 6 VAL HA . 6679 1 59 . 1 1 6 6 VAL HB H 1 1.652 0.137 . 1 . . . . 6 VAL HB . 6679 1 60 . 1 1 6 6 VAL HG11 H 1 0.798 0.045 . 1 . . . . 6 VAL HG1 . 6679 1 61 . 1 1 6 6 VAL HG12 H 1 0.798 0.045 . 1 . . . . 6 VAL HG1 . 6679 1 62 . 1 1 6 6 VAL HG13 H 1 0.798 0.045 . 1 . . . . 6 VAL HG1 . 6679 1 63 . 1 1 6 6 VAL HG21 H 1 0.664 0.05 . 1 . . . . 6 VAL HG2 . 6679 1 64 . 1 1 6 6 VAL HG22 H 1 0.664 0.05 . 1 . . . . 6 VAL HG2 . 6679 1 65 . 1 1 6 6 VAL HG23 H 1 0.664 0.05 . 1 . . . . 6 VAL HG2 . 6679 1 66 . 1 1 6 6 VAL C C 13 180.025 0 . 1 . . . . 6 VAL C . 6679 1 67 . 1 1 6 6 VAL CA C 13 57.122 0.515 . 1 . . . . 6 VAL CA . 6679 1 68 . 1 1 6 6 VAL CB C 13 29.852 0.047 . 1 . . . . 6 VAL CB . 6679 1 69 . 1 1 6 6 VAL CG1 C 13 23.054 0.701 . 1 . . . . 6 VAL CG1 . 6679 1 70 . 1 1 6 6 VAL CG2 C 13 19.931 0 . 1 . . . . 6 VAL CG2 . 6679 1 71 . 1 1 6 6 VAL N N 15 125.089 0.07 . 1 . . . . 6 VAL N . 6679 1 72 . 1 1 7 7 ASN H H 1 9.07 0.033 . 1 . . . . 7 ASN HN . 6679 1 73 . 1 1 7 7 ASN HA H 1 4.633 0.017 . 1 . . . . 7 ASN HA . 6679 1 74 . 1 1 7 7 ASN HB2 H 1 2.578 0.006 . 2 . . . . 7 ASN HB2 . 6679 1 75 . 1 1 7 7 ASN HB3 H 1 2.411 0.038 . 2 . . . . 7 ASN HB3 . 6679 1 76 . 1 1 7 7 ASN HD21 H 1 6.899 0.029 . 2 . . . . 7 ASN HD21 . 6679 1 77 . 1 1 7 7 ASN HD22 H 1 6.543 0.017 . 2 . . . . 7 ASN HD22 . 6679 1 78 . 1 1 7 7 ASN C C 13 179.838 0 . 1 . . . . 7 ASN C . 6679 1 79 . 1 1 7 7 ASN N N 15 126.29 0.05 . 1 . . . . 7 ASN N . 6679 1 80 . 1 1 7 7 ASN ND2 N 15 109.672 0.008 . 1 . . . . 7 ASN ND2 . 6679 1 81 . 1 1 8 8 LYS H H 1 8.973 0.016 . 1 . . . . 8 LYS HN . 6679 1 82 . 1 1 8 8 LYS HA H 1 4.225 0.026 . 1 . . . . 8 LYS HA . 6679 1 83 . 1 1 8 8 LYS HG2 H 1 2.242 0.01 . 1 . . . . 8 LYS HG2 . 6679 1 84 . 1 1 8 8 LYS HG3 H 1 2.242 0.01 . 1 . . . . 8 LYS HG3 . 6679 1 85 . 1 1 8 8 LYS C C 13 178.622 0 . 1 . . . . 8 LYS C . 6679 1 86 . 1 1 8 8 LYS CA C 13 52.681 0.201 . 1 . . . . 8 LYS CA . 6679 1 87 . 1 1 8 8 LYS CB C 13 26.347 0.133 . 1 . . . . 8 LYS CB . 6679 1 88 . 1 1 8 8 LYS CG C 13 26.21 0.04 . 1 . . . . 8 LYS CG . 6679 1 89 . 1 1 8 8 LYS CD C 13 30.47 0 . 1 . . . . 8 LYS CD . 6679 1 90 . 1 1 8 8 LYS N N 15 122.957 0.084 . 1 . . . . 8 LYS N . 6679 1 91 . 1 1 9 9 GLY H H 1 8.394 0.025 . 1 . . . . 9 GLY HN . 6679 1 92 . 1 1 9 9 GLY HA2 H 1 3.825 0.05 . 2 . . . . 9 GLY HA2 . 6679 1 93 . 1 1 9 9 GLY HA3 H 1 3.724 0.067 . 2 . . . . 9 GLY HA3 . 6679 1 94 . 1 1 9 9 GLY CA C 13 42.032 0.194 . 1 . . . . 9 GLY CA . 6679 1 95 . 1 1 9 9 GLY N N 15 110.391 0.103 . 1 . . . . 9 GLY N . 6679 1 96 . 1 1 10 10 GLN HA H 1 4.691 0.029 . 1 . . . . 10 GLN HA . 6679 1 97 . 1 1 10 10 GLN C C 13 180.493 0 . 1 . . . . 10 GLN C . 6679 1 98 . 1 1 11 11 ASN H H 1 8.482 0.026 . 1 . . . . 11 ASN HN . 6679 1 99 . 1 1 11 11 ASN HA H 1 5.283 0.006 . 1 . . . . 11 ASN HA . 6679 1 100 . 1 1 11 11 ASN HB2 H 1 2.974 0.027 . 2 . . . . 11 ASN HB2 . 6679 1 101 . 1 1 11 11 ASN HB3 H 1 2.864 0.027 . 2 . . . . 11 ASN HB3 . 6679 1 102 . 1 1 11 11 ASN C C 13 180.119 0 . 1 . . . . 11 ASN C . 6679 1 103 . 1 1 11 11 ASN CA C 13 49.118 0.317 . 1 . . . . 11 ASN CA . 6679 1 104 . 1 1 11 11 ASN CB C 13 36.118 0.296 . 1 . . . . 11 ASN CB . 6679 1 105 . 1 1 11 11 ASN N N 15 121.475 0.077 . 1 . . . . 11 ASN N . 6679 1 106 . 1 1 12 12 ALA H H 1 8.286 0.039 . 1 . . . . 12 ALA HN . 6679 1 107 . 1 1 12 12 ALA HA H 1 4.166 0.033 . 1 . . . . 12 ALA HA . 6679 1 108 . 1 1 12 12 ALA HB1 H 1 1.195 0.022 . 1 . . . . 12 ALA HB . 6679 1 109 . 1 1 12 12 ALA HB2 H 1 1.195 0.022 . 1 . . . . 12 ALA HB . 6679 1 110 . 1 1 12 12 ALA HB3 H 1 1.195 0.022 . 1 . . . . 12 ALA HB . 6679 1 111 . 1 1 12 12 ALA C C 13 179.511 0 . 1 . . . . 12 ALA C . 6679 1 112 . 1 1 12 12 ALA CA C 13 49.51 0.23 . 1 . . . . 12 ALA CA . 6679 1 113 . 1 1 12 12 ALA CB C 13 15.972 0.211 . 1 . . . . 12 ALA CB . 6679 1 114 . 1 1 12 12 ALA N N 15 124.28 0.157 . 1 . . . . 12 ALA N . 6679 1 115 . 1 1 13 13 PHE H H 1 8.12 0.031 . 1 . . . . 13 PHE HN . 6679 1 116 . 1 1 13 13 PHE HA H 1 4.509 0.014 . 1 . . . . 13 PHE HA . 6679 1 117 . 1 1 13 13 PHE HB2 H 1 2.916 0.011 . 1 . . . . 13 PHE HB2 . 6679 1 118 . 1 1 13 13 PHE HB3 H 1 2.916 0.011 . 1 . . . . 13 PHE HB3 . 6679 1 119 . 1 1 13 13 PHE HD1 H 1 7.207 0.044 . 1 . . . . 13 PHE HD1 . 6679 1 120 . 1 1 13 13 PHE HD2 H 1 7.207 0.044 . 1 . . . . 13 PHE HD2 . 6679 1 121 . 1 1 13 13 PHE HE1 H 1 7.251 0.03 . 1 . . . . 13 PHE HE1 . 6679 1 122 . 1 1 13 13 PHE HE2 H 1 7.251 0.03 . 1 . . . . 13 PHE HE2 . 6679 1 123 . 1 1 13 13 PHE HZ H 1 7.045 0.007 . 1 . . . . 13 PHE HZ . 6679 1 124 . 1 1 13 13 PHE C C 13 183.767 0 . 1 . . . . 13 PHE C . 6679 1 125 . 1 1 13 13 PHE CA C 13 54.413 0.192 . 1 . . . . 13 PHE CA . 6679 1 126 . 1 1 13 13 PHE CB C 13 36.491 0.249 . 1 . . . . 13 PHE CB . 6679 1 127 . 1 1 13 13 PHE CD1 C 13 127.043 0.256 . 1 . . . . 13 PHE CD# . 6679 1 128 . 1 1 13 13 PHE CD2 C 13 127.043 0.256 . 1 . . . . 13 PHE CD# . 6679 1 129 . 1 1 13 13 PHE CE1 C 13 128.553 0 . 1 . . . . 13 PHE CE# . 6679 1 130 . 1 1 13 13 PHE CE2 C 13 128.553 0 . 1 . . . . 13 PHE CE# . 6679 1 131 . 1 1 13 13 PHE CZ C 13 124.207 0.065 . 1 . . . . 13 PHE CZ . 6679 1 132 . 1 1 13 13 PHE N N 15 119.198 0.258 . 1 . . . . 13 PHE N . 6679 1 133 . 1 1 14 14 TYR H H 1 8.801 0.009 . 1 . . . . 14 TYR HN . 6679 1 134 . 1 1 14 14 TYR HA H 1 4.876 0.152 . 1 . . . . 14 TYR HA . 6679 1 135 . 1 1 14 14 TYR HB2 H 1 3.15 0 . 1 . . . . 14 TYR HB2 . 6679 1 136 . 1 1 14 14 TYR HB3 H 1 3.15 0 . 1 . . . . 14 TYR HB3 . 6679 1 137 . 1 1 14 14 TYR HD1 H 1 7.145 0.037 . 1 . . . . 14 TYR HD1 . 6679 1 138 . 1 1 14 14 TYR HD2 H 1 7.145 0.037 . 1 . . . . 14 TYR HD2 . 6679 1 139 . 1 1 14 14 TYR HE1 H 1 6.579 0.037 . 1 . . . . 14 TYR HE1 . 6679 1 140 . 1 1 14 14 TYR HE2 H 1 6.579 0.037 . 1 . . . . 14 TYR HE2 . 6679 1 141 . 1 1 14 14 TYR CA C 13 51.319 0.32 . 1 . . . . 14 TYR CA . 6679 1 142 . 1 1 14 14 TYR CB C 13 38.223 0 . 1 . . . . 14 TYR CB . 6679 1 143 . 1 1 14 14 TYR CD1 C 13 131.108 0.078 . 1 . . . . 14 TYR CD# . 6679 1 144 . 1 1 14 14 TYR CD2 C 13 131.108 0.078 . 1 . . . . 14 TYR CD# . 6679 1 145 . 1 1 14 14 TYR CE1 C 13 114.76 0.079 . 1 . . . . 14 TYR CE# . 6679 1 146 . 1 1 14 14 TYR CE2 C 13 114.76 0.079 . 1 . . . . 14 TYR CE# . 6679 1 147 . 1 1 14 14 TYR N N 15 121.529 0.109 . 1 . . . . 14 TYR N . 6679 1 148 . 1 1 15 15 GLU H H 1 8.292 0.065 . 1 . . . . 15 GLU HN . 6679 1 149 . 1 1 15 15 GLU HA H 1 4.625 0.031 . 1 . . . . 15 GLU HA . 6679 1 150 . 1 1 15 15 GLU HB2 H 1 1.87 0.018 . 1 . . . . 15 GLU HB2 . 6679 1 151 . 1 1 15 15 GLU HB3 H 1 1.87 0.018 . 1 . . . . 15 GLU HB3 . 6679 1 152 . 1 1 15 15 GLU HG2 H 1 2.287 0.057 . 1 . . . . 15 GLU HG2 . 6679 1 153 . 1 1 15 15 GLU HG3 H 1 2.287 0.057 . 1 . . . . 15 GLU HG3 . 6679 1 154 . 1 1 15 15 GLU C C 13 179.604 0 . 1 . . . . 15 GLU C . 6679 1 155 . 1 1 15 15 GLU CA C 13 51.145 0.292 . 1 . . . . 15 GLU CA . 6679 1 156 . 1 1 15 15 GLU CB C 13 25.71 0.143 . 1 . . . . 15 GLU CB . 6679 1 157 . 1 1 15 15 GLU CG C 13 30.566 0.12 . 1 . . . . 15 GLU CG . 6679 1 158 . 1 1 15 15 GLU N N 15 119.552 0 . 1 . . . . 15 GLU N . 6679 1 159 . 1 1 16 16 THR H H 1 9.011 0.022 . 1 . . . . 16 THR HN . 6679 1 160 . 1 1 16 16 THR HA H 1 4.998 0.098 . 1 . . . . 16 THR HA . 6679 1 161 . 1 1 16 16 THR HB H 1 4.101 0.03 . 1 . . . . 16 THR HB . 6679 1 162 . 1 1 16 16 THR HG21 H 1 0.58 0.024 . 1 . . . . 16 THR HG2 . 6679 1 163 . 1 1 16 16 THR HG22 H 1 0.58 0.024 . 1 . . . . 16 THR HG2 . 6679 1 164 . 1 1 16 16 THR HG23 H 1 0.58 0.024 . 1 . . . . 16 THR HG2 . 6679 1 165 . 1 1 16 16 THR C C 13 180.446 0 . 1 . . . . 16 THR C . 6679 1 166 . 1 1 16 16 THR CA C 13 58.593 0.399 . 1 . . . . 16 THR CA . 6679 1 167 . 1 1 16 16 THR CB C 13 66.218 0.383 . 1 . . . . 16 THR CB . 6679 1 168 . 1 1 16 16 THR CG2 C 13 17.694 0.07 . 1 . . . . 16 THR CG2 . 6679 1 169 . 1 1 16 16 THR N N 15 114.516 0.041 . 1 . . . . 16 THR N . 6679 1 170 . 1 1 17 17 LEU H H 1 8.592 0.029 . 1 . . . . 17 LEU HN . 6679 1 171 . 1 1 17 17 LEU HA H 1 4.495 0.024 . 1 . . . . 17 LEU HA . 6679 1 172 . 1 1 17 17 LEU HB2 H 1 1.869 0.024 . 1 . . . . 17 LEU HB2 . 6679 1 173 . 1 1 17 17 LEU HB3 H 1 1.869 0.024 . 1 . . . . 17 LEU HB3 . 6679 1 174 . 1 1 17 17 LEU HD11 H 1 1.091 0.032 . 1 . . . . 17 LEU HD1 . 6679 1 175 . 1 1 17 17 LEU HD12 H 1 1.091 0.032 . 1 . . . . 17 LEU HD1 . 6679 1 176 . 1 1 17 17 LEU HD13 H 1 1.091 0.032 . 1 . . . . 17 LEU HD1 . 6679 1 177 . 1 1 17 17 LEU HD21 H 1 0.741 0.018 . 1 . . . . 17 LEU HD2 . 6679 1 178 . 1 1 17 17 LEU HD22 H 1 0.741 0.018 . 1 . . . . 17 LEU HD2 . 6679 1 179 . 1 1 17 17 LEU HD23 H 1 0.741 0.018 . 1 . . . . 17 LEU HD2 . 6679 1 180 . 1 1 17 17 LEU CA C 13 50.621 0.517 . 1 . . . . 17 LEU CA . 6679 1 181 . 1 1 17 17 LEU CB C 13 41.628 0.215 . 1 . . . . 17 LEU CB . 6679 1 182 . 1 1 17 17 LEU CD1 C 13 24.159 0.334 . 1 . . . . 17 LEU CD1 . 6679 1 183 . 1 1 17 17 LEU CD2 C 13 23.175 0 . 1 . . . . 17 LEU CD2 . 6679 1 184 . 1 1 17 17 LEU N N 15 114.131 0.02 . 1 . . . . 17 LEU N . 6679 1 185 . 1 1 18 18 THR H H 1 9.031 0.014 . 1 . . . . 18 THR HN . 6679 1 186 . 1 1 18 18 THR HA H 1 3.98 0.031 . 1 . . . . 18 THR HA . 6679 1 187 . 1 1 18 18 THR HB H 1 4.009 0.02 . 1 . . . . 18 THR HB . 6679 1 188 . 1 1 18 18 THR HG21 H 1 1.067 0.036 . 1 . . . . 18 THR HG2 . 6679 1 189 . 1 1 18 18 THR HG22 H 1 1.067 0.036 . 1 . . . . 18 THR HG2 . 6679 1 190 . 1 1 18 18 THR HG23 H 1 1.067 0.036 . 1 . . . . 18 THR HG2 . 6679 1 191 . 1 1 18 18 THR C C 13 181.241 0 . 1 . . . . 18 THR C . 6679 1 192 . 1 1 18 18 THR CA C 13 58.675 0.388 . 1 . . . . 18 THR CA . 6679 1 193 . 1 1 18 18 THR CB C 13 67.176 0.577 . 1 . . . . 18 THR CB . 6679 1 194 . 1 1 18 18 THR CG2 C 13 18.227 0.085 . 1 . . . . 18 THR CG2 . 6679 1 195 . 1 1 18 18 THR N N 15 116.487 0.064 . 1 . . . . 18 THR N . 6679 1 196 . 1 1 19 19 LYS H H 1 8.283 0.056 . 1 . . . . 19 LYS HN . 6679 1 197 . 1 1 19 19 LYS HA H 1 4.283 0.039 . 1 . . . . 19 LYS HA . 6679 1 198 . 1 1 19 19 LYS HB2 H 1 1.978 0.064 . 1 . . . . 19 LYS HB2 . 6679 1 199 . 1 1 19 19 LYS HB3 H 1 1.978 0.064 . 1 . . . . 19 LYS HB3 . 6679 1 200 . 1 1 19 19 LYS HD3 H 1 1.722 0 . 2 . . . . 19 LYS HD3 . 6679 1 201 . 1 1 19 19 LYS HE2 H 1 2.679 0.012 . 2 . . . . 19 LYS HE2 . 6679 1 202 . 1 1 19 19 LYS C C 13 178.856 0 . 1 . . . . 19 LYS C . 6679 1 203 . 1 1 19 19 LYS CA C 13 59.015 0.332 . 1 . . . . 19 LYS CA . 6679 1 204 . 1 1 19 19 LYS CB C 13 29.532 0.19 . 1 . . . . 19 LYS CB . 6679 1 205 . 1 1 19 19 LYS CD C 13 37.689 0 . 1 . . . . 19 LYS CD . 6679 1 206 . 1 1 19 19 LYS CE C 13 51.148 0 . 1 . . . . 19 LYS CE . 6679 1 207 . 1 1 19 19 LYS N N 15 124.018 0.105 . 1 . . . . 19 LYS N . 6679 1 208 . 1 1 20 20 ALA H H 1 8.382 0.035 . 1 . . . . 20 ALA HN . 6679 1 209 . 1 1 20 20 ALA HA H 1 4.469 0.038 . 1 . . . . 20 ALA HA . 6679 1 210 . 1 1 20 20 ALA HB1 H 1 1.192 0.021 . 1 . . . . 20 ALA HB . 6679 1 211 . 1 1 20 20 ALA HB2 H 1 1.192 0.021 . 1 . . . . 20 ALA HB . 6679 1 212 . 1 1 20 20 ALA HB3 H 1 1.192 0.021 . 1 . . . . 20 ALA HB . 6679 1 213 . 1 1 20 20 ALA C C 13 177.78 0 . 1 . . . . 20 ALA C . 6679 1 214 . 1 1 20 20 ALA CA C 13 48.79 0.23 . 1 . . . . 20 ALA CA . 6679 1 215 . 1 1 20 20 ALA CB C 13 19.063 0.318 . 1 . . . . 20 ALA CB . 6679 1 216 . 1 1 20 20 ALA N N 15 124.644 0.261 . 1 . . . . 20 ALA N . 6679 1 217 . 1 1 21 21 VAL H H 1 8.306 0.019 . 1 . . . . 21 VAL HN . 6679 1 218 . 1 1 21 21 VAL HA H 1 4.444 0.032 . 1 . . . . 21 VAL HA . 6679 1 219 . 1 1 21 21 VAL HB H 1 2.208 0.043 . 1 . . . . 21 VAL HB . 6679 1 220 . 1 1 21 21 VAL HG11 H 1 1.161 0.08 . 1 . . . . 21 VAL HG1 . 6679 1 221 . 1 1 21 21 VAL HG12 H 1 1.161 0.08 . 1 . . . . 21 VAL HG1 . 6679 1 222 . 1 1 21 21 VAL HG13 H 1 1.161 0.08 . 1 . . . . 21 VAL HG1 . 6679 1 223 . 1 1 21 21 VAL HG21 H 1 0.864 0.031 . 1 . . . . 21 VAL HG2 . 6679 1 224 . 1 1 21 21 VAL HG22 H 1 0.864 0.031 . 1 . . . . 21 VAL HG2 . 6679 1 225 . 1 1 21 21 VAL HG23 H 1 0.864 0.031 . 1 . . . . 21 VAL HG2 . 6679 1 226 . 1 1 21 21 VAL C C 13 180.025 0 . 1 . . . . 21 VAL C . 6679 1 227 . 1 1 21 21 VAL CA C 13 59.957 0.271 . 1 . . . . 21 VAL CA . 6679 1 228 . 1 1 21 21 VAL CB C 13 28.806 0.26 . 1 . . . . 21 VAL CB . 6679 1 229 . 1 1 21 21 VAL CG2 C 13 21.739 0.061 . 1 . . . . 21 VAL CG2 . 6679 1 230 . 1 1 21 21 VAL N N 15 114.104 0.137 . 1 . . . . 21 VAL N . 6679 1 231 . 1 1 22 22 ASP H H 1 7.251 0.042 . 1 . . . . 22 ASP HN . 6679 1 232 . 1 1 22 22 ASP HA H 1 4.755 0.079 . 1 . . . . 22 ASP HA . 6679 1 233 . 1 1 22 22 ASP HB2 H 1 2.861 0.019 . 1 . . . . 22 ASP HB2 . 6679 1 234 . 1 1 22 22 ASP HB3 H 1 2.861 0.019 . 1 . . . . 22 ASP HB3 . 6679 1 235 . 1 1 22 22 ASP CA C 13 49.121 0.213 . 1 . . . . 22 ASP CA . 6679 1 236 . 1 1 22 22 ASP CB C 13 39.157 0.285 . 1 . . . . 22 ASP CB . 6679 1 237 . 1 1 22 22 ASP N N 15 115.881 0.139 . 1 . . . . 22 ASP N . 6679 1 238 . 1 1 23 23 ALA H H 1 8.326 0.056 . 1 . . . . 23 ALA HN . 6679 1 239 . 1 1 23 23 ALA HA H 1 3.072 0.058 . 1 . . . . 23 ALA HA . 6679 1 240 . 1 1 23 23 ALA HB1 H 1 1.156 0.032 . 1 . . . . 23 ALA HB . 6679 1 241 . 1 1 23 23 ALA HB2 H 1 1.156 0.032 . 1 . . . . 23 ALA HB . 6679 1 242 . 1 1 23 23 ALA HB3 H 1 1.156 0.032 . 1 . . . . 23 ALA HB . 6679 1 243 . 1 1 23 23 ALA C C 13 175.629 0 . 1 . . . . 23 ALA C . 6679 1 244 . 1 1 23 23 ALA CA C 13 51.714 0.054 . 1 . . . . 23 ALA CA . 6679 1 245 . 1 1 23 23 ALA CB C 13 14.75 0.341 . 1 . . . . 23 ALA CB . 6679 1 246 . 1 1 23 23 ALA N N 15 127.104 0.081 . 1 . . . . 23 ALA N . 6679 1 247 . 1 1 24 24 GLU H H 1 8.204 0.011 . 1 . . . . 24 GLU HN . 6679 1 248 . 1 1 24 24 GLU HA H 1 3.888 0.024 . 1 . . . . 24 GLU HA . 6679 1 249 . 1 1 24 24 GLU HB2 H 1 1.867 0.014 . 2 . . . . 24 GLU HB2 . 6679 1 250 . 1 1 24 24 GLU HB3 H 1 1.775 0.055 . 2 . . . . 24 GLU HB3 . 6679 1 251 . 1 1 24 24 GLU HG2 H 1 2.11 0.021 . 1 . . . . 24 GLU HG2 . 6679 1 252 . 1 1 24 24 GLU HG3 H 1 2.11 0.021 . 1 . . . . 24 GLU HG3 . 6679 1 253 . 1 1 24 24 GLU C C 13 177.733 0 . 1 . . . . 24 GLU C . 6679 1 254 . 1 1 24 24 GLU CA C 13 55.539 0.162 . 1 . . . . 24 GLU CA . 6679 1 255 . 1 1 24 24 GLU CB C 13 25.788 0.175 . 1 . . . . 24 GLU CB . 6679 1 256 . 1 1 24 24 GLU CG C 13 32.583 0.139 . 1 . . . . 24 GLU CG . 6679 1 257 . 1 1 24 24 GLU N N 15 118.902 0.099 . 1 . . . . 24 GLU N . 6679 1 258 . 1 1 25 25 THR H H 1 8.392 0.052 . 1 . . . . 25 THR HN . 6679 1 259 . 1 1 25 25 THR HA H 1 3.722 0.027 . 1 . . . . 25 THR HA . 6679 1 260 . 1 1 25 25 THR HB H 1 3.807 0.061 . 1 . . . . 25 THR HB . 6679 1 261 . 1 1 25 25 THR HG21 H 1 1.151 0.021 . 1 . . . . 25 THR HG2 . 6679 1 262 . 1 1 25 25 THR HG22 H 1 1.151 0.021 . 1 . . . . 25 THR HG2 . 6679 1 263 . 1 1 25 25 THR HG23 H 1 1.151 0.021 . 1 . . . . 25 THR HG2 . 6679 1 264 . 1 1 25 25 THR C C 13 177.313 0 . 1 . . . . 25 THR C . 6679 1 265 . 1 1 25 25 THR CA C 13 63.498 0.298 . 1 . . . . 25 THR CA . 6679 1 266 . 1 1 25 25 THR CB C 13 66.165 0.036 . 1 . . . . 25 THR CB . 6679 1 267 . 1 1 25 25 THR CG2 C 13 18.356 0.157 . 1 . . . . 25 THR CG2 . 6679 1 268 . 1 1 25 25 THR N N 15 117.687 0.159 . 1 . . . . 25 THR N . 6679 1 269 . 1 1 26 26 ALA H H 1 7.374 0.016 . 1 . . . . 26 ALA HN . 6679 1 270 . 1 1 26 26 ALA HA H 1 3.2 0.036 . 1 . . . . 26 ALA HA . 6679 1 271 . 1 1 26 26 ALA HB1 H 1 0.661 0.018 . 1 . . . . 26 ALA HB . 6679 1 272 . 1 1 26 26 ALA HB2 H 1 0.661 0.018 . 1 . . . . 26 ALA HB . 6679 1 273 . 1 1 26 26 ALA HB3 H 1 0.661 0.018 . 1 . . . . 26 ALA HB . 6679 1 274 . 1 1 26 26 ALA C C 13 176.424 0 . 1 . . . . 26 ALA C . 6679 1 275 . 1 1 26 26 ALA CA C 13 51.603 0.063 . 1 . . . . 26 ALA CA . 6679 1 276 . 1 1 26 26 ALA CB C 13 14.93 0.148 . 1 . . . . 26 ALA CB . 6679 1 277 . 1 1 26 26 ALA N N 15 124.72 0.017 . 1 . . . . 26 ALA N . 6679 1 278 . 1 1 27 27 ARG H H 1 8.317 0.037 . 1 . . . . 27 ARG HN . 6679 1 279 . 1 1 27 27 ARG HA H 1 2.83 0.039 . 1 . . . . 27 ARG HA . 6679 1 280 . 1 1 27 27 ARG HB2 H 1 1.609 0.045 . 1 . . . . 27 ARG HB2 . 6679 1 281 . 1 1 27 27 ARG HB3 H 1 1.609 0.045 . 1 . . . . 27 ARG HB3 . 6679 1 282 . 1 1 27 27 ARG HG2 H 1 1.566 0.016 . 1 . . . . 27 ARG HG2 . 6679 1 283 . 1 1 27 27 ARG HG3 H 1 1.566 0.016 . 1 . . . . 27 ARG HG3 . 6679 1 284 . 1 1 27 27 ARG HD2 H 1 3.173 0.201 . 2 . . . . 27 ARG HD2 . 6679 1 285 . 1 1 27 27 ARG HD3 H 1 3.09 0.078 . 2 . . . . 27 ARG HD3 . 6679 1 286 . 1 1 27 27 ARG C C 13 177.172 0 . 1 . . . . 27 ARG C . 6679 1 287 . 1 1 27 27 ARG CA C 13 56.619 0.116 . 1 . . . . 27 ARG CA . 6679 1 288 . 1 1 27 27 ARG CB C 13 26.587 0.166 . 1 . . . . 27 ARG CB . 6679 1 289 . 1 1 27 27 ARG CG C 13 23.852 0.143 . 1 . . . . 27 ARG CG . 6679 1 290 . 1 1 27 27 ARG CD C 13 39.655 0.516 . 1 . . . . 27 ARG CD . 6679 1 291 . 1 1 27 27 ARG N N 15 117.477 0.251 . 1 . . . . 27 ARG N . 6679 1 292 . 1 1 28 28 ASN H H 1 7.62 0.016 . 1 . . . . 28 ASN HN . 6679 1 293 . 1 1 28 28 ASN HA H 1 4.131 0.019 . 1 . . . . 28 ASN HA . 6679 1 294 . 1 1 28 28 ASN HB2 H 1 2.562 0.015 . 1 . . . . 28 ASN HB2 . 6679 1 295 . 1 1 28 28 ASN HB3 H 1 2.562 0.015 . 1 . . . . 28 ASN HB3 . 6679 1 296 . 1 1 28 28 ASN HD21 H 1 7.771 0.013 . 2 . . . . 28 ASN HD21 . 6679 1 297 . 1 1 28 28 ASN HD22 H 1 7.059 0.017 . 2 . . . . 28 ASN HD22 . 6679 1 298 . 1 1 28 28 ASN C C 13 177.125 0 . 1 . . . . 28 ASN C . 6679 1 299 . 1 1 28 28 ASN CA C 13 53.047 0.339 . 1 . . . . 28 ASN CA . 6679 1 300 . 1 1 28 28 ASN CB C 13 34.668 0.116 . 1 . . . . 28 ASN CB . 6679 1 301 . 1 1 28 28 ASN N N 15 114.557 0.123 . 1 . . . . 28 ASN N . 6679 1 302 . 1 1 28 28 ASN ND2 N 15 114.54 0 . 1 . . . . 28 ASN ND2 . 6679 1 303 . 1 1 29 29 ALA H H 1 7.524 0.022 . 1 . . . . 29 ALA HN . 6679 1 304 . 1 1 29 29 ALA HA H 1 4.048 0.021 . 1 . . . . 29 ALA HA . 6679 1 305 . 1 1 29 29 ALA HB1 H 1 1.17 0.014 . 1 . . . . 29 ALA HB . 6679 1 306 . 1 1 29 29 ALA HB2 H 1 1.17 0.014 . 1 . . . . 29 ALA HB . 6679 1 307 . 1 1 29 29 ALA HB3 H 1 1.17 0.014 . 1 . . . . 29 ALA HB . 6679 1 308 . 1 1 29 29 ALA C C 13 173.805 0 . 1 . . . . 29 ALA C . 6679 1 309 . 1 1 29 29 ALA CA C 13 51.775 0.126 . 1 . . . . 29 ALA CA . 6679 1 310 . 1 1 29 29 ALA CB C 13 14.252 0.126 . 1 . . . . 29 ALA CB . 6679 1 311 . 1 1 29 29 ALA N N 15 124.231 0.085 . 1 . . . . 29 ALA N . 6679 1 312 . 1 1 30 30 PHE H H 1 8.425 0.027 . 1 . . . . 30 PHE HN . 6679 1 313 . 1 1 30 30 PHE HA H 1 4.13 0.043 . 1 . . . . 30 PHE HA . 6679 1 314 . 1 1 30 30 PHE HB2 H 1 3.183 0.046 . 1 . . . . 30 PHE HB2 . 6679 1 315 . 1 1 30 30 PHE HB3 H 1 3.183 0.046 . 1 . . . . 30 PHE HB3 . 6679 1 316 . 1 1 30 30 PHE HD1 H 1 6.703 0.015 . 1 . . . . 30 PHE HD1 . 6679 1 317 . 1 1 30 30 PHE HD2 H 1 6.703 0.015 . 1 . . . . 30 PHE HD2 . 6679 1 318 . 1 1 30 30 PHE HE1 H 1 7.081 0.023 . 1 . . . . 30 PHE HE1 . 6679 1 319 . 1 1 30 30 PHE HE2 H 1 7.081 0.023 . 1 . . . . 30 PHE HE2 . 6679 1 320 . 1 1 30 30 PHE HZ H 1 6.952 0.064 . 1 . . . . 30 PHE HZ . 6679 1 321 . 1 1 30 30 PHE C C 13 176.424 0 . 1 . . . . 30 PHE C . 6679 1 322 . 1 1 30 30 PHE CA C 13 54.49 0.482 . 1 . . . . 30 PHE CA . 6679 1 323 . 1 1 30 30 PHE CB C 13 36.768 1.583 . 1 . . . . 30 PHE CB . 6679 1 324 . 1 1 30 30 PHE CD1 C 13 129.322 0.046 . 1 . . . . 30 PHE CD# . 6679 1 325 . 1 1 30 30 PHE CD2 C 13 129.322 0.046 . 1 . . . . 30 PHE CD# . 6679 1 326 . 1 1 30 30 PHE CE1 C 13 128.632 0.218 . 1 . . . . 30 PHE CE# . 6679 1 327 . 1 1 30 30 PHE CE2 C 13 128.632 0.218 . 1 . . . . 30 PHE CE# . 6679 1 328 . 1 1 30 30 PHE CZ C 13 119.158 0.25 . 1 . . . . 30 PHE CZ . 6679 1 329 . 1 1 30 30 PHE N N 15 119.892 0.112 . 1 . . . . 30 PHE N . 6679 1 330 . 1 1 31 31 ILE H H 1 9.076 0.022 . 1 . . . . 31 ILE HN . 6679 1 331 . 1 1 31 31 ILE HA H 1 3.777 0.023 . 1 . . . . 31 ILE HA . 6679 1 332 . 1 1 31 31 ILE HB H 1 1.696 0.013 . 1 . . . . 31 ILE HB . 6679 1 333 . 1 1 31 31 ILE HG12 H 1 1.281 0.02 . 2 . . . . 31 ILE HG12 . 6679 1 334 . 1 1 31 31 ILE HG13 H 1 0.377 0.057 . 2 . . . . 31 ILE HG13 . 6679 1 335 . 1 1 31 31 ILE HG21 H 1 0.739 0.025 . 1 . . . . 31 ILE HG2 . 6679 1 336 . 1 1 31 31 ILE HG22 H 1 0.739 0.025 . 1 . . . . 31 ILE HG2 . 6679 1 337 . 1 1 31 31 ILE HG23 H 1 0.739 0.025 . 1 . . . . 31 ILE HG2 . 6679 1 338 . 1 1 31 31 ILE HD11 H 1 0.294 0.016 . 1 . . . . 31 ILE HD1 . 6679 1 339 . 1 1 31 31 ILE HD12 H 1 0.294 0.016 . 1 . . . . 31 ILE HD1 . 6679 1 340 . 1 1 31 31 ILE HD13 H 1 0.294 0.016 . 1 . . . . 31 ILE HD1 . 6679 1 341 . 1 1 31 31 ILE C C 13 175.582 0 . 1 . . . . 31 ILE C . 6679 1 342 . 1 1 31 31 ILE CA C 13 62.527 0.13 . 1 . . . . 31 ILE CA . 6679 1 343 . 1 1 31 31 ILE CB C 13 34.839 0.119 . 1 . . . . 31 ILE CB . 6679 1 344 . 1 1 31 31 ILE CG1 C 13 26.661 0.092 . 1 . . . . 31 ILE CG1 . 6679 1 345 . 1 1 31 31 ILE CG2 C 13 13.575 0.048 . 1 . . . . 31 ILE CG2 . 6679 1 346 . 1 1 31 31 ILE CD1 C 13 10.582 0.041 . 1 . . . . 31 ILE CD1 . 6679 1 347 . 1 1 31 31 ILE N N 15 121.88 0.113 . 1 . . . . 31 ILE N . 6679 1 348 . 1 1 32 32 GLN H H 1 7.513 0.019 . 1 . . . . 32 GLN HN . 6679 1 349 . 1 1 32 32 GLN HA H 1 3.924 0.021 . 1 . . . . 32 GLN HA . 6679 1 350 . 1 1 32 32 GLN HB2 H 1 2.128 0.02 . 1 . . . . 32 GLN HB2 . 6679 1 351 . 1 1 32 32 GLN HB3 H 1 2.128 0.02 . 1 . . . . 32 GLN HB3 . 6679 1 352 . 1 1 32 32 GLN HG2 H 1 2.324 0.035 . 1 . . . . 32 GLN HG2 . 6679 1 353 . 1 1 32 32 GLN HG3 H 1 2.324 0.035 . 1 . . . . 32 GLN HG3 . 6679 1 354 . 1 1 32 32 GLN HE21 H 1 7.723 0.011 . 2 . . . . 32 GLN HE21 . 6679 1 355 . 1 1 32 32 GLN HE22 H 1 6.992 0.013 . 2 . . . . 32 GLN HE22 . 6679 1 356 . 1 1 32 32 GLN C C 13 177.079 0 . 1 . . . . 32 GLN C . 6679 1 357 . 1 1 32 32 GLN CA C 13 55.198 0.15 . 1 . . . . 32 GLN CA . 6679 1 358 . 1 1 32 32 GLN CB C 13 24.935 0.112 . 1 . . . . 32 GLN CB . 6679 1 359 . 1 1 32 32 GLN CG C 13 30.336 0.263 . 1 . . . . 32 GLN CG . 6679 1 360 . 1 1 32 32 GLN N N 15 118.573 0.141 . 1 . . . . 32 GLN N . 6679 1 361 . 1 1 32 32 GLN NE2 N 15 115.539 0 . 1 . . . . 32 GLN NE2 . 6679 1 362 . 1 1 33 33 SER H H 1 8.085 0.016 . 1 . . . . 33 SER HN . 6679 1 363 . 1 1 33 33 SER HA H 1 4.033 0.042 . 1 . . . . 33 SER HA . 6679 1 364 . 1 1 33 33 SER HB2 H 1 4.088 0.012 . 1 . . . . 33 SER HB2 . 6679 1 365 . 1 1 33 33 SER HB3 H 1 4.088 0.012 . 1 . . . . 33 SER HB3 . 6679 1 366 . 1 1 33 33 SER C C 13 178.341 0 . 1 . . . . 33 SER C . 6679 1 367 . 1 1 33 33 SER CA C 13 58.831 0.475 . 1 . . . . 33 SER CA . 6679 1 368 . 1 1 33 33 SER CB C 13 59.655 0.141 . 1 . . . . 33 SER CB . 6679 1 369 . 1 1 33 33 SER N N 15 115.337 0.13 . 1 . . . . 33 SER N . 6679 1 370 . 1 1 34 34 LEU H H 1 8.088 0.037 . 1 . . . . 34 LEU HN . 6679 1 371 . 1 1 34 34 LEU HA H 1 4.144 0.041 . 1 . . . . 34 LEU HA . 6679 1 372 . 1 1 34 34 LEU HB2 H 1 1.79 0.043 . 1 . . . . 34 LEU HB2 . 6679 1 373 . 1 1 34 34 LEU HB3 H 1 1.79 0.043 . 1 . . . . 34 LEU HB3 . 6679 1 374 . 1 1 34 34 LEU HG H 1 1.792 0.046 . 1 . . . . 34 LEU HG . 6679 1 375 . 1 1 34 34 LEU HD11 H 1 0.698 0.036 . 1 . . . . 34 LEU HD1 . 6679 1 376 . 1 1 34 34 LEU HD12 H 1 0.698 0.036 . 1 . . . . 34 LEU HD1 . 6679 1 377 . 1 1 34 34 LEU HD13 H 1 0.698 0.036 . 1 . . . . 34 LEU HD1 . 6679 1 378 . 1 1 34 34 LEU HD21 H 1 0.631 0.022 . 1 . . . . 34 LEU HD2 . 6679 1 379 . 1 1 34 34 LEU HD22 H 1 0.631 0.022 . 1 . . . . 34 LEU HD2 . 6679 1 380 . 1 1 34 34 LEU HD23 H 1 0.631 0.022 . 1 . . . . 34 LEU HD2 . 6679 1 381 . 1 1 34 34 LEU C C 13 175.745 0 . 1 . . . . 34 LEU C . 6679 1 382 . 1 1 34 34 LEU CA C 13 53.999 0.139 . 1 . . . . 34 LEU CA . 6679 1 383 . 1 1 34 34 LEU CB C 13 37.509 0.156 . 1 . . . . 34 LEU CB . 6679 1 384 . 1 1 34 34 LEU CG C 13 30.05 0.118 . 1 . . . . 34 LEU CG . 6679 1 385 . 1 1 34 34 LEU CD1 C 13 23.222 0.164 . 1 . . . . 34 LEU CD1 . 6679 1 386 . 1 1 34 34 LEU CD2 C 13 19.675 0.148 . 1 . . . . 34 LEU CD2 . 6679 1 387 . 1 1 34 34 LEU N N 15 119.822 0.002 . 1 . . . . 34 LEU N . 6679 1 388 . 1 1 35 35 LYS H H 1 8.009 0.021 . 1 . . . . 35 LYS HN . 6679 1 389 . 1 1 35 35 LYS HA H 1 4.066 0.04 . 1 . . . . 35 LYS HA . 6679 1 390 . 1 1 35 35 LYS HB2 H 1 1.912 0.013 . 1 . . . . 35 LYS HB2 . 6679 1 391 . 1 1 35 35 LYS HB3 H 1 1.912 0.013 . 1 . . . . 35 LYS HB3 . 6679 1 392 . 1 1 35 35 LYS HG2 H 1 1.507 0.044 . 1 . . . . 35 LYS HG2 . 6679 1 393 . 1 1 35 35 LYS HG3 H 1 1.507 0.044 . 1 . . . . 35 LYS HG3 . 6679 1 394 . 1 1 35 35 LYS C C 13 174.619 0 . 1 . . . . 35 LYS C . 6679 1 395 . 1 1 35 35 LYS CA C 13 56.258 0.175 . 1 . . . . 35 LYS CA . 6679 1 396 . 1 1 35 35 LYS CB C 13 29.133 0.133 . 1 . . . . 35 LYS CB . 6679 1 397 . 1 1 35 35 LYS CG C 13 21.881 0.136 . 1 . . . . 35 LYS CG . 6679 1 398 . 1 1 35 35 LYS N N 15 121.059 0.194 . 1 . . . . 35 LYS N . 6679 1 399 . 1 1 36 36 ASP H H 1 8.327 0.014 . 1 . . . . 36 ASP HN . 6679 1 400 . 1 1 36 36 ASP HA H 1 4.368 0.018 . 1 . . . . 36 ASP HA . 6679 1 401 . 1 1 36 36 ASP HB2 H 1 2.73 0.055 . 2 . . . . 36 ASP HB2 . 6679 1 402 . 1 1 36 36 ASP HB3 H 1 2.672 0.017 . 2 . . . . 36 ASP HB3 . 6679 1 403 . 1 1 36 36 ASP C C 13 177.593 0 . 1 . . . . 36 ASP C . 6679 1 404 . 1 1 36 36 ASP CA C 13 53.749 0.088 . 1 . . . . 36 ASP CA . 6679 1 405 . 1 1 36 36 ASP CB C 13 36.423 0.448 . 1 . . . . 36 ASP CB . 6679 1 406 . 1 1 36 36 ASP N N 15 120.738 0.135 . 1 . . . . 36 ASP N . 6679 1 407 . 1 1 37 37 ASP H H 1 7.655 0.014 . 1 . . . . 37 ASP HN . 6679 1 408 . 1 1 37 37 ASP HA H 1 4.666 0.024 . 1 . . . . 37 ASP HA . 6679 1 409 . 1 1 37 37 ASP HB2 H 1 2.67 0.027 . 2 . . . . 37 ASP HB2 . 6679 1 410 . 1 1 37 37 ASP HB3 H 1 2.489 0.013 . 2 . . . . 37 ASP HB3 . 6679 1 411 . 1 1 37 37 ASP C C 13 178.341 0 . 1 . . . . 37 ASP C . 6679 1 412 . 1 1 37 37 ASP CA C 13 51.393 0.119 . 1 . . . . 37 ASP CA . 6679 1 413 . 1 1 37 37 ASP CB C 13 38.34 0.207 . 1 . . . . 37 ASP CB . 6679 1 414 . 1 1 37 37 ASP N N 15 118.075 0.128 . 1 . . . . 37 ASP N . 6679 1 415 . 1 1 38 38 GLY H H 1 7.978 0.012 . 1 . . . . 38 GLY HN . 6679 1 416 . 1 1 38 38 GLY HA2 H 1 3.933 0.02 . 2 . . . . 38 GLY HA2 . 6679 1 417 . 1 1 38 38 GLY HA3 H 1 3.821 0.031 . 2 . . . . 38 GLY HA3 . 6679 1 418 . 1 1 38 38 GLY C C 13 180.399 0 . 1 . . . . 38 GLY C . 6679 1 419 . 1 1 38 38 GLY CA C 13 43.129 0.099 . 1 . . . . 38 GLY CA . 6679 1 420 . 1 1 38 38 GLY N N 15 109.244 0.112 . 1 . . . . 38 GLY N . 6679 1 421 . 1 1 39 39 VAL H H 1 7.917 0.016 . 1 . . . . 39 VAL HN . 6679 1 422 . 1 1 39 39 VAL HA H 1 4.018 0.024 . 1 . . . . 39 VAL HA . 6679 1 423 . 1 1 39 39 VAL HB H 1 1.863 0.029 . 1 . . . . 39 VAL HB . 6679 1 424 . 1 1 39 39 VAL HG11 H 1 0.77 0.038 . 1 . . . . 39 VAL HG1 . 6679 1 425 . 1 1 39 39 VAL HG12 H 1 0.77 0.038 . 1 . . . . 39 VAL HG1 . 6679 1 426 . 1 1 39 39 VAL HG13 H 1 0.77 0.038 . 1 . . . . 39 VAL HG1 . 6679 1 427 . 1 1 39 39 VAL HG21 H 1 0.677 0.029 . 1 . . . . 39 VAL HG2 . 6679 1 428 . 1 1 39 39 VAL HG22 H 1 0.677 0.029 . 1 . . . . 39 VAL HG2 . 6679 1 429 . 1 1 39 39 VAL HG23 H 1 0.677 0.029 . 1 . . . . 39 VAL HG2 . 6679 1 430 . 1 1 39 39 VAL C C 13 180.212 0 . 1 . . . . 39 VAL C . 6679 1 431 . 1 1 39 39 VAL CA C 13 58.898 0.162 . 1 . . . . 39 VAL CA . 6679 1 432 . 1 1 39 39 VAL CB C 13 29.822 0.176 . 1 . . . . 39 VAL CB . 6679 1 433 . 1 1 39 39 VAL CG1 C 13 18.135 0.072 . 1 . . . . 39 VAL CG1 . 6679 1 434 . 1 1 39 39 VAL CG2 C 13 18.281 0.225 . 1 . . . . 39 VAL CG2 . 6679 1 435 . 1 1 39 39 VAL N N 15 120.948 0.061 . 1 . . . . 39 VAL N . 6679 1 436 . 1 1 40 40 GLN H H 1 8.502 0.018 . 1 . . . . 40 GLN HN . 6679 1 437 . 1 1 40 40 GLN HA H 1 4.646 0.024 . 1 . . . . 40 GLN HA . 6679 1 438 . 1 1 40 40 GLN HB2 H 1 2.071 0.028 . 2 . . . . 40 GLN HB2 . 6679 1 439 . 1 1 40 40 GLN HB3 H 1 1.956 0.042 . 2 . . . . 40 GLN HB3 . 6679 1 440 . 1 1 40 40 GLN HG2 H 1 2.286 0.026 . 1 . . . . 40 GLN HG2 . 6679 1 441 . 1 1 40 40 GLN HG3 H 1 2.286 0.026 . 1 . . . . 40 GLN HG3 . 6679 1 442 . 1 1 40 40 GLN HE21 H 1 8.018 0.009 . 2 . . . . 40 GLN HE21 . 6679 1 443 . 1 1 40 40 GLN HE22 H 1 7.55 0.008 . 2 . . . . 40 GLN HE22 . 6679 1 444 . 1 1 40 40 GLN C C 13 180.54 0 . 1 . . . . 40 GLN C . 6679 1 445 . 1 1 40 40 GLN CA C 13 51.256 0.19 . 1 . . . . 40 GLN CA . 6679 1 446 . 1 1 40 40 GLN CB C 13 27.894 0.41 . 1 . . . . 40 GLN CB . 6679 1 447 . 1 1 40 40 GLN CG C 13 30.479 0.164 . 1 . . . . 40 GLN CG . 6679 1 448 . 1 1 40 40 GLN N N 15 125.611 0.103 . 1 . . . . 40 GLN N . 6679 1 449 . 1 1 40 40 GLN NE2 N 15 114.871 0.031 . 1 . . . . 40 GLN NE2 . 6679 1 450 . 1 1 41 41 GLY H H 1 8.274 0.021 . 1 . . . . 41 GLY HN . 6679 1 451 . 1 1 41 41 GLY HA2 H 1 4.229 0.014 . 2 . . . . 41 GLY HA2 . 6679 1 452 . 1 1 41 41 GLY HA3 H 1 3.732 0.014 . 2 . . . . 41 GLY HA3 . 6679 1 453 . 1 1 41 41 GLY C C 13 183.159 0 . 1 . . . . 41 GLY C . 6679 1 454 . 1 1 41 41 GLY CA C 13 42.378 0.228 . 1 . . . . 41 GLY CA . 6679 1 455 . 1 1 41 41 GLY N N 15 107.234 0.104 . 1 . . . . 41 GLY N . 6679 1 456 . 1 1 42 42 VAL H H 1 8.042 0.031 . 1 . . . . 42 VAL HN . 6679 1 457 . 1 1 42 42 VAL HA H 1 4.42 0.026 . 1 . . . . 42 VAL HA . 6679 1 458 . 1 1 42 42 VAL HB H 1 1.947 0.047 . 1 . . . . 42 VAL HB . 6679 1 459 . 1 1 42 42 VAL HG11 H 1 1.018 0.022 . 1 . . . . 42 VAL HG1 . 6679 1 460 . 1 1 42 42 VAL HG12 H 1 1.018 0.022 . 1 . . . . 42 VAL HG1 . 6679 1 461 . 1 1 42 42 VAL HG13 H 1 1.018 0.022 . 1 . . . . 42 VAL HG1 . 6679 1 462 . 1 1 42 42 VAL HG21 H 1 0.853 0.075 . 1 . . . . 42 VAL HG2 . 6679 1 463 . 1 1 42 42 VAL HG22 H 1 0.853 0.075 . 1 . . . . 42 VAL HG2 . 6679 1 464 . 1 1 42 42 VAL HG23 H 1 0.853 0.075 . 1 . . . . 42 VAL HG2 . 6679 1 465 . 1 1 42 42 VAL C C 13 178.058 0 . 1 . . . . 42 VAL C . 6679 1 466 . 1 1 42 42 VAL CA C 13 58.988 0.384 . 1 . . . . 42 VAL CA . 6679 1 467 . 1 1 42 42 VAL CB C 13 30.426 0.444 . 1 . . . . 42 VAL CB . 6679 1 468 . 1 1 42 42 VAL CG1 C 13 18.027 0.241 . 1 . . . . 42 VAL CG1 . 6679 1 469 . 1 1 42 42 VAL CG2 C 13 17.883 0.265 . 1 . . . . 42 VAL CG2 . 6679 1 470 . 1 1 42 42 VAL N N 15 120.112 0.051 . 1 . . . . 42 VAL N . 6679 1 471 . 1 1 43 43 TRP H H 1 9.641 0.039 . 1 . . . . 43 TRP HN . 6679 1 472 . 1 1 43 43 TRP HA H 1 5.131 0.019 . 1 . . . . 43 TRP HA . 6679 1 473 . 1 1 43 43 TRP HB2 H 1 3.155 0.033 . 1 . . . . 43 TRP HB2 . 6679 1 474 . 1 1 43 43 TRP HB3 H 1 3.155 0.033 . 1 . . . . 43 TRP HB3 . 6679 1 475 . 1 1 43 43 TRP HD1 H 1 7.491 0.03 . 1 . . . . 43 TRP HD1 . 6679 1 476 . 1 1 43 43 TRP HE1 H 1 10.501 0 . 1 . . . . 43 TRP HE1 . 6679 1 477 . 1 1 43 43 TRP HE3 H 1 7.413 0.007 . 1 . . . . 43 TRP HE3 . 6679 1 478 . 1 1 43 43 TRP HZ2 H 1 7.256 0.026 . 1 . . . . 43 TRP HZ2 . 6679 1 479 . 1 1 43 43 TRP HZ3 H 1 6.647 0.014 . 1 . . . . 43 TRP HZ3 . 6679 1 480 . 1 1 43 43 TRP HH2 H 1 6.336 0.011 . 1 . . . . 43 TRP HH2 . 6679 1 481 . 1 1 43 43 TRP C C 13 177.827 0 . 1 . . . . 43 TRP C . 6679 1 482 . 1 1 43 43 TRP CA C 13 54.796 0.18 . 1 . . . . 43 TRP CA . 6679 1 483 . 1 1 43 43 TRP CB C 13 27.251 0.378 . 1 . . . . 43 TRP CB . 6679 1 484 . 1 1 43 43 TRP CD1 C 13 123.357 0.084 . 1 . . . . 43 TRP CD1 . 6679 1 485 . 1 1 43 43 TRP CE3 C 13 111.857 0.13 . 1 . . . . 43 TRP CE3 . 6679 1 486 . 1 1 43 43 TRP CZ2 C 13 115.794 0.012 . 1 . . . . 43 TRP CZ2 . 6679 1 487 . 1 1 43 43 TRP CZ3 C 13 120.789 0.017 . 1 . . . . 43 TRP CZ3 . 6679 1 488 . 1 1 43 43 TRP CH2 C 13 117.436 0.098 . 1 . . . . 43 TRP CH2 . 6679 1 489 . 1 1 43 43 TRP N N 15 130.829 0.099 . 1 . . . . 43 TRP N . 6679 1 490 . 1 1 43 43 TRP NE1 N 15 130.976 0 . 1 . . . . 43 TRP NE1 . 6679 1 491 . 1 1 44 44 THR H H 1 9.358 0.02 . 1 . . . . 44 THR HN . 6679 1 492 . 1 1 44 44 THR HA H 1 4.683 0.018 . 1 . . . . 44 THR HA . 6679 1 493 . 1 1 44 44 THR HB H 1 4.157 0.018 . 1 . . . . 44 THR HB . 6679 1 494 . 1 1 44 44 THR HG21 H 1 1.198 0.018 . 1 . . . . 44 THR HG2 . 6679 1 495 . 1 1 44 44 THR HG22 H 1 1.198 0.018 . 1 . . . . 44 THR HG2 . 6679 1 496 . 1 1 44 44 THR HG23 H 1 1.198 0.018 . 1 . . . . 44 THR HG2 . 6679 1 497 . 1 1 44 44 THR C C 13 182.41 0 . 1 . . . . 44 THR C . 6679 1 498 . 1 1 44 44 THR CA C 13 58.034 0.226 . 1 . . . . 44 THR CA . 6679 1 499 . 1 1 44 44 THR CB C 13 68.92 0.144 . 1 . . . . 44 THR CB . 6679 1 500 . 1 1 44 44 THR CG2 C 13 19.182 0.05 . 1 . . . . 44 THR CG2 . 6679 1 501 . 1 1 44 44 THR N N 15 115.817 0.122 . 1 . . . . 44 THR N . 6679 1 502 . 1 1 45 45 TYR H H 1 8.823 0.021 . 1 . . . . 45 TYR HN . 6679 1 503 . 1 1 45 45 TYR HA H 1 5.032 0.036 . 1 . . . . 45 TYR HA . 6679 1 504 . 1 1 45 45 TYR HB2 H 1 2.908 0.034 . 2 . . . . 45 TYR HB2 . 6679 1 505 . 1 1 45 45 TYR HB3 H 1 2.57 0.034 . 2 . . . . 45 TYR HB3 . 6679 1 506 . 1 1 45 45 TYR HD1 H 1 7.008 0.034 . 1 . . . . 45 TYR HD1 . 6679 1 507 . 1 1 45 45 TYR HD2 H 1 7.008 0.034 . 1 . . . . 45 TYR HD2 . 6679 1 508 . 1 1 45 45 TYR HE1 H 1 6.713 0.053 . 1 . . . . 45 TYR HE1 . 6679 1 509 . 1 1 45 45 TYR HE2 H 1 6.713 0.053 . 1 . . . . 45 TYR HE2 . 6679 1 510 . 1 1 45 45 TYR C C 13 181.475 0 . 1 . . . . 45 TYR C . 6679 1 511 . 1 1 45 45 TYR CA C 13 53.309 0.333 . 1 . . . . 45 TYR CA . 6679 1 512 . 1 1 45 45 TYR CB C 13 38.355 0.278 . 1 . . . . 45 TYR CB . 6679 1 513 . 1 1 45 45 TYR CD1 C 13 130.153 0.145 . 1 . . . . 45 TYR CD# . 6679 1 514 . 1 1 45 45 TYR CD2 C 13 130.153 0.145 . 1 . . . . 45 TYR CD# . 6679 1 515 . 1 1 45 45 TYR CE1 C 13 115.166 0.133 . 1 . . . . 45 TYR CE# . 6679 1 516 . 1 1 45 45 TYR CE2 C 13 115.166 0.133 . 1 . . . . 45 TYR CE# . 6679 1 517 . 1 1 45 45 TYR N N 15 122.139 0.05 . 1 . . . . 45 TYR N . 6679 1 518 . 1 1 46 46 ASP H H 1 7.296 0.033 . 1 . . . . 46 ASP HN . 6679 1 519 . 1 1 46 46 ASP HA H 1 4.569 0.014 . 1 . . . . 46 ASP HA . 6679 1 520 . 1 1 46 46 ASP HB2 H 1 2.621 0.016 . 2 . . . . 46 ASP HB2 . 6679 1 521 . 1 1 46 46 ASP HB3 H 1 2.174 0.022 . 2 . . . . 46 ASP HB3 . 6679 1 522 . 1 1 46 46 ASP C C 13 180.633 0 . 1 . . . . 46 ASP C . 6679 1 523 . 1 1 46 46 ASP CA C 13 48.693 0.227 . 1 . . . . 46 ASP CA . 6679 1 524 . 1 1 46 46 ASP CB C 13 40.121 0.125 . 1 . . . . 46 ASP CB . 6679 1 525 . 1 1 46 46 ASP N N 15 128.25 0.107 . 1 . . . . 46 ASP N . 6679 1 526 . 1 1 47 47 ASP H H 1 8.581 0.009 . 1 . . . . 47 ASP HN . 6679 1 527 . 1 1 47 47 ASP HA H 1 4.093 0.032 . 1 . . . . 47 ASP HA . 6679 1 528 . 1 1 47 47 ASP HB2 H 1 2.727 0.055 . 2 . . . . 47 ASP HB2 . 6679 1 529 . 1 1 47 47 ASP HB3 H 1 2.495 0.018 . 2 . . . . 47 ASP HB3 . 6679 1 530 . 1 1 47 47 ASP C C 13 176.985 0 . 1 . . . . 47 ASP C . 6679 1 531 . 1 1 47 47 ASP CA C 13 53.064 0.255 . 1 . . . . 47 ASP CA . 6679 1 532 . 1 1 47 47 ASP CB C 13 38.612 0.226 . 1 . . . . 47 ASP CB . 6679 1 533 . 1 1 47 47 ASP N N 15 124.731 0.076 . 1 . . . . 47 ASP N . 6679 1 534 . 1 1 48 48 ALA H H 1 8.365 0.011 . 1 . . . . 48 ALA HN . 6679 1 535 . 1 1 48 48 ALA HA H 1 4.068 0.015 . 1 . . . . 48 ALA HA . 6679 1 536 . 1 1 48 48 ALA HB1 H 1 1.433 0.009 . 1 . . . . 48 ALA HB . 6679 1 537 . 1 1 48 48 ALA HB2 H 1 1.433 0.009 . 1 . . . . 48 ALA HB . 6679 1 538 . 1 1 48 48 ALA HB3 H 1 1.433 0.009 . 1 . . . . 48 ALA HB . 6679 1 539 . 1 1 48 48 ALA C C 13 175.114 0 . 1 . . . . 48 ALA C . 6679 1 540 . 1 1 48 48 ALA CA C 13 51.65 0.173 . 1 . . . . 48 ALA CA . 6679 1 541 . 1 1 48 48 ALA CB C 13 15.232 0.118 . 1 . . . . 48 ALA CB . 6679 1 542 . 1 1 48 48 ALA N N 15 119.816 0.043 . 1 . . . . 48 ALA N . 6679 1 543 . 1 1 49 49 THR H H 1 7 0.025 . 1 . . . . 49 THR HN . 6679 1 544 . 1 1 49 49 THR HA H 1 4.282 0.022 . 1 . . . . 49 THR HA . 6679 1 545 . 1 1 49 49 THR HB H 1 4.214 0.052 . 1 . . . . 49 THR HB . 6679 1 546 . 1 1 49 49 THR HG21 H 1 0.978 0.022 . 1 . . . . 49 THR HG2 . 6679 1 547 . 1 1 49 49 THR HG22 H 1 0.978 0.022 . 1 . . . . 49 THR HG2 . 6679 1 548 . 1 1 49 49 THR HG23 H 1 0.978 0.022 . 1 . . . . 49 THR HG2 . 6679 1 549 . 1 1 49 49 THR C C 13 179.137 0 . 1 . . . . 49 THR C . 6679 1 550 . 1 1 49 49 THR CA C 13 57.104 0.2 . 1 . . . . 49 THR CA . 6679 1 551 . 1 1 49 49 THR CB C 13 66.909 0.236 . 1 . . . . 49 THR CB . 6679 1 552 . 1 1 49 49 THR CG2 C 13 18.245 0.133 . 1 . . . . 49 THR CG2 . 6679 1 553 . 1 1 49 49 THR N N 15 103.559 0.036 . 1 . . . . 49 THR N . 6679 1 554 . 1 1 50 50 LYS H H 1 7.854 0.018 . 1 . . . . 50 LYS HN . 6679 1 555 . 1 1 50 50 LYS HA H 1 4.209 0.063 . 1 . . . . 50 LYS HA . 6679 1 556 . 1 1 50 50 LYS HB2 H 1 2.164 0.034 . 1 . . . . 50 LYS HB2 . 6679 1 557 . 1 1 50 50 LYS HB3 H 1 2.164 0.034 . 1 . . . . 50 LYS HB3 . 6679 1 558 . 1 1 50 50 LYS HG2 H 1 1.369 0.021 . 1 . . . . 50 LYS HG2 . 6679 1 559 . 1 1 50 50 LYS HG3 H 1 1.369 0.021 . 1 . . . . 50 LYS HG3 . 6679 1 560 . 1 1 50 50 LYS C C 13 180.119 0 . 1 . . . . 50 LYS C . 6679 1 561 . 1 1 50 50 LYS CA C 13 53.539 0.451 . 1 . . . . 50 LYS CA . 6679 1 562 . 1 1 50 50 LYS CB C 13 26.237 0.162 . 1 . . . . 50 LYS CB . 6679 1 563 . 1 1 50 50 LYS CG C 13 21.81 0.116 . 1 . . . . 50 LYS CG . 6679 1 564 . 1 1 50 50 LYS N N 15 123.498 0.057 . 1 . . . . 50 LYS N . 6679 1 565 . 1 1 51 51 THR H H 1 7.244 0.013 . 1 . . . . 51 THR HN . 6679 1 566 . 1 1 51 51 THR HA H 1 5.475 0.037 . 1 . . . . 51 THR HA . 6679 1 567 . 1 1 51 51 THR HB H 1 3.726 0.016 . 1 . . . . 51 THR HB . 6679 1 568 . 1 1 51 51 THR HG21 H 1 0.907 0.018 . 1 . . . . 51 THR HG2 . 6679 1 569 . 1 1 51 51 THR HG22 H 1 0.907 0.018 . 1 . . . . 51 THR HG2 . 6679 1 570 . 1 1 51 51 THR HG23 H 1 0.907 0.018 . 1 . . . . 51 THR HG2 . 6679 1 571 . 1 1 51 51 THR C C 13 179.955 0 . 1 . . . . 51 THR C . 6679 1 572 . 1 1 51 51 THR CA C 13 58.91 0.232 . 1 . . . . 51 THR CA . 6679 1 573 . 1 1 51 51 THR CB C 13 68.781 0.087 . 1 . . . . 51 THR CB . 6679 1 574 . 1 1 51 51 THR CG2 C 13 17.977 0.148 . 1 . . . . 51 THR CG2 . 6679 1 575 . 1 1 51 51 THR N N 15 110.123 0.128 . 1 . . . . 51 THR N . 6679 1 576 . 1 1 52 52 PHE H H 1 10.086 0.047 . 1 . . . . 52 PHE HN . 6679 1 577 . 1 1 52 52 PHE HA H 1 5.459 0.019 . 1 . . . . 52 PHE HA . 6679 1 578 . 1 1 52 52 PHE HB2 H 1 3.174 0.021 . 2 . . . . 52 PHE HB2 . 6679 1 579 . 1 1 52 52 PHE HB3 H 1 2.946 0.039 . 2 . . . . 52 PHE HB3 . 6679 1 580 . 1 1 52 52 PHE HD1 H 1 7.804 0.026 . 1 . . . . 52 PHE HD1 . 6679 1 581 . 1 1 52 52 PHE HD2 H 1 7.804 0.026 . 1 . . . . 52 PHE HD2 . 6679 1 582 . 1 1 52 52 PHE HE1 H 1 7.13 0.032 . 1 . . . . 52 PHE HE1 . 6679 1 583 . 1 1 52 52 PHE HE2 H 1 7.13 0.032 . 1 . . . . 52 PHE HE2 . 6679 1 584 . 1 1 52 52 PHE HZ H 1 7.073 0.034 . 1 . . . . 52 PHE HZ . 6679 1 585 . 1 1 52 52 PHE C C 13 180.914 0 . 1 . . . . 52 PHE C . 6679 1 586 . 1 1 52 52 PHE CA C 13 54.315 0.175 . 1 . . . . 52 PHE CA . 6679 1 587 . 1 1 52 52 PHE CB C 13 38.297 0.333 . 1 . . . . 52 PHE CB . 6679 1 588 . 1 1 52 52 PHE CD1 C 13 129.34 0.1 . 1 . . . . 52 PHE CD# . 6679 1 589 . 1 1 52 52 PHE CD2 C 13 129.34 0.1 . 1 . . . . 52 PHE CD# . 6679 1 590 . 1 1 52 52 PHE CE1 C 13 128.341 0.104 . 1 . . . . 52 PHE CE# . 6679 1 591 . 1 1 52 52 PHE CE2 C 13 128.341 0.104 . 1 . . . . 52 PHE CE# . 6679 1 592 . 1 1 52 52 PHE CZ C 13 121.578 0 . 1 . . . . 52 PHE CZ . 6679 1 593 . 1 1 52 52 PHE N N 15 131.604 0.043 . 1 . . . . 52 PHE N . 6679 1 594 . 1 1 53 53 THR H H 1 9.108 0.019 . 1 . . . . 53 THR HN . 6679 1 595 . 1 1 53 53 THR HA H 1 5.192 0.03 . 1 . . . . 53 THR HA . 6679 1 596 . 1 1 53 53 THR HB H 1 3.702 0.031 . 1 . . . . 53 THR HB . 6679 1 597 . 1 1 53 53 THR HG21 H 1 0.905 0.015 . 1 . . . . 53 THR HG2 . 6679 1 598 . 1 1 53 53 THR HG22 H 1 0.905 0.015 . 1 . . . . 53 THR HG2 . 6679 1 599 . 1 1 53 53 THR HG23 H 1 0.905 0.015 . 1 . . . . 53 THR HG2 . 6679 1 600 . 1 1 53 53 THR C C 13 181.685 0 . 1 . . . . 53 THR C . 6679 1 601 . 1 1 53 53 THR CA C 13 58.228 0.2 . 1 . . . . 53 THR CA . 6679 1 602 . 1 1 53 53 THR CB C 13 66.588 0.073 . 1 . . . . 53 THR CB . 6679 1 603 . 1 1 53 53 THR CG2 C 13 17.948 0.183 . 1 . . . . 53 THR CG2 . 6679 1 604 . 1 1 53 53 THR N N 15 120.228 0.107 . 1 . . . . 53 THR N . 6679 1 605 . 1 1 54 54 VAL H H 1 9.053 0.014 . 1 . . . . 54 VAL HN . 6679 1 606 . 1 1 54 54 VAL HA H 1 4.337 0.017 . 1 . . . . 54 VAL HA . 6679 1 607 . 1 1 54 54 VAL HB H 1 1.31 0.04 . 1 . . . . 54 VAL HB . 6679 1 608 . 1 1 54 54 VAL HG11 H 1 0.059 0.013 . 1 . . . . 54 VAL HG1 . 6679 1 609 . 1 1 54 54 VAL HG12 H 1 0.059 0.013 . 1 . . . . 54 VAL HG1 . 6679 1 610 . 1 1 54 54 VAL HG13 H 1 0.059 0.013 . 1 . . . . 54 VAL HG1 . 6679 1 611 . 1 1 54 54 VAL HG21 H 1 -0.929 0.018 . 1 . . . . 54 VAL HG2 . 6679 1 612 . 1 1 54 54 VAL HG22 H 1 -0.929 0.018 . 1 . . . . 54 VAL HG2 . 6679 1 613 . 1 1 54 54 VAL HG23 H 1 -0.929 0.018 . 1 . . . . 54 VAL HG2 . 6679 1 614 . 1 1 54 54 VAL C C 13 183.205 0 . 1 . . . . 54 VAL C . 6679 1 615 . 1 1 54 54 VAL CA C 13 56.302 0.14 . 1 . . . . 54 VAL CA . 6679 1 616 . 1 1 54 54 VAL CB C 13 30.388 0.056 . 1 . . . . 54 VAL CB . 6679 1 617 . 1 1 54 54 VAL CG1 C 13 16.636 0.142 . 1 . . . . 54 VAL CG1 . 6679 1 618 . 1 1 54 54 VAL CG2 C 13 15.853 0.106 . 1 . . . . 54 VAL CG2 . 6679 1 619 . 1 1 54 54 VAL N N 15 127.134 0.119 . 1 . . . . 54 VAL N . 6679 1 620 . 1 1 55 55 GLN H H 1 8.785 0.032 . 1 . . . . 55 GLN HN . 6679 1 621 . 1 1 55 55 GLN HA H 1 4.398 0.11 . 1 . . . . 55 GLN HA . 6679 1 622 . 1 1 55 55 GLN HB2 H 1 2.111 0.028 . 2 . . . . 55 GLN HB2 . 6679 1 623 . 1 1 55 55 GLN HB3 H 1 1.904 0.02 . 2 . . . . 55 GLN HB3 . 6679 1 624 . 1 1 55 55 GLN HG2 H 1 2.285 0.022 . 1 . . . . 55 GLN HG2 . 6679 1 625 . 1 1 55 55 GLN HG3 H 1 2.285 0.022 . 1 . . . . 55 GLN HG3 . 6679 1 626 . 1 1 55 55 GLN HE21 H 1 7.456 0.01 . 2 . . . . 55 GLN HE21 . 6679 1 627 . 1 1 55 55 GLN HE22 H 1 6.947 0.008 . 2 . . . . 55 GLN HE22 . 6679 1 628 . 1 1 55 55 GLN C C 13 180.399 0 . 1 . . . . 55 GLN C . 6679 1 629 . 1 1 55 55 GLN CA C 13 52.218 0.368 . 1 . . . . 55 GLN CA . 6679 1 630 . 1 1 55 55 GLN CB C 13 26.217 0.238 . 1 . . . . 55 GLN CB . 6679 1 631 . 1 1 55 55 GLN CG C 13 30.601 0.114 . 1 . . . . 55 GLN CG . 6679 1 632 . 1 1 55 55 GLN N N 15 126.369 0.064 . 1 . . . . 55 GLN N . 6679 1 633 . 1 1 55 55 GLN NE2 N 15 113.157 0.022 . 1 . . . . 55 GLN NE2 . 6679 1 634 . 1 1 56 56 ALA H H 1 8.215 0.018 . 1 . . . . 56 ALA HN . 6679 1 635 . 1 1 56 56 ALA HA H 1 4.583 0.029 . 1 . . . . 56 ALA HA . 6679 1 636 . 1 1 56 56 ALA HB1 H 1 1.225 0.046 . 1 . . . . 56 ALA HB . 6679 1 637 . 1 1 56 56 ALA HB2 H 1 1.225 0.046 . 1 . . . . 56 ALA HB . 6679 1 638 . 1 1 56 56 ALA HB3 H 1 1.225 0.046 . 1 . . . . 56 ALA HB . 6679 1 639 . 1 1 56 56 ALA CA C 13 50.933 0.233 . 1 . . . . 56 ALA CA . 6679 1 640 . 1 1 56 56 ALA CB C 13 16.938 0.266 . 1 . . . . 56 ALA CB . 6679 1 641 . 1 1 56 56 ALA N N 15 132.834 0.055 . 1 . . . . 56 ALA N . 6679 1 stop_ save_