data_16966 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16966 _Entry.Title ; Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-01 _Entry.Accession_date 2010-06-01 _Entry.Last_release_date 2014-03-04 _Entry.Original_release_date 2014-03-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical shifts of the apo ACP6 fragment of the DEBS polyketide synthase' _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 Lucky Tran . . . 16966 2 Richard Broadhurst . W. . 16966 3 Manuela Tosin . . . 16966 4 Andrea Cavalli . . . 16966 5 Kira Weissman . J. . 16966 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Broadhurst group, Department of Biochemistry, University of Cambridge' . 16966 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16966 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 16966 '15N chemical shifts' 79 16966 '1H chemical shifts' 388 16966 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 . . 2014-03-04 2010-06-01 original author . 16966 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16966 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20659683 _Citation.Full_citation . _Citation.Title 'Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol.' _Citation.Journal_name_full 'Chemistry and Biology' _Citation.Journal_volume 17 _Citation.Journal_issue 7 _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 705 _Citation.Page_last 716 _Citation.Year 2010 _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 Lucky Tran . . . 16966 1 2 Richard Broadhurst . W. . 16966 1 3 Manuela Tosin . . . 16966 1 4 Andrea Cavalli . . . 16966 1 5 Kira Weissman . J. . 16966 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16966 _Assembly.ID 1 _Assembly.Name DEBS_ACP6 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DEBS_ACP6 1 $DEBS_ACP6 A . yes native no no . . . 16966 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DEBS_ACP6 _Entity.Sf_category entity _Entity.Sf_framecode DEBS_ACP6 _Entity.Entry_ID 16966 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DEBS_ACP6 _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 ; GPLGSAAPAREMTSQELLEF THSHVAAILGHSSPDAVGQD QPFTELGFDSLTAVGLRNQL QQATGLALPATLVFEHPTVR RLADHIGQQL ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ACP6 _Entity.Mutation 'The first 5 residues originate from the expression vector, while residues 6 90 are identical to the DEBS residues 2809 2893' _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 2014-05-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no REF WP_009950406 . "EryAIII erythromycin polyketide synthase modules 5 and 6, partial [Saccharopolyspora erythraea]" . . . . . 90.00 1339 100.00 100.00 1.53e-44 . . . . 16966 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'acyl carrier protein domain' 16966 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 -4 GLY . 16966 1 2 -3 PRO . 16966 1 3 -2 LEU . 16966 1 4 -1 GLY . 16966 1 5 0 SER . 16966 1 6 2809 ALA . 16966 1 7 2810 ALA . 16966 1 8 2811 PRO . 16966 1 9 2812 ALA . 16966 1 10 2813 ARG . 16966 1 11 2814 GLU . 16966 1 12 2815 MET . 16966 1 13 2816 THR . 16966 1 14 2817 SER . 16966 1 15 2818 GLN . 16966 1 16 2819 GLU . 16966 1 17 2820 LEU . 16966 1 18 2821 LEU . 16966 1 19 2822 GLU . 16966 1 20 2823 PHE . 16966 1 21 2824 THR . 16966 1 22 2825 HIS . 16966 1 23 2826 SER . 16966 1 24 2827 HIS . 16966 1 25 2828 VAL . 16966 1 26 2829 ALA . 16966 1 27 2830 ALA . 16966 1 28 2831 ILE . 16966 1 29 2832 LEU . 16966 1 30 2833 GLY . 16966 1 31 2834 HIS . 16966 1 32 2835 SER . 16966 1 33 2836 SER . 16966 1 34 2837 PRO . 16966 1 35 2838 ASP . 16966 1 36 2839 ALA . 16966 1 37 2840 VAL . 16966 1 38 2841 GLY . 16966 1 39 2842 GLN . 16966 1 40 2843 ASP . 16966 1 41 2844 GLN . 16966 1 42 2845 PRO . 16966 1 43 2846 PHE . 16966 1 44 2847 THR . 16966 1 45 2848 GLU . 16966 1 46 2849 LEU . 16966 1 47 2850 GLY . 16966 1 48 2851 PHE . 16966 1 49 2852 ASP . 16966 1 50 2853 SER . 16966 1 51 2854 LEU . 16966 1 52 2855 THR . 16966 1 53 2856 ALA . 16966 1 54 2857 VAL . 16966 1 55 2858 GLY . 16966 1 56 2859 LEU . 16966 1 57 2860 ARG . 16966 1 58 2861 ASN . 16966 1 59 2862 GLN . 16966 1 60 2863 LEU . 16966 1 61 2864 GLN . 16966 1 62 2865 GLN . 16966 1 63 2866 ALA . 16966 1 64 2867 THR . 16966 1 65 2868 GLY . 16966 1 66 2869 LEU . 16966 1 67 2870 ALA . 16966 1 68 2871 LEU . 16966 1 69 2872 PRO . 16966 1 70 2873 ALA . 16966 1 71 2874 THR . 16966 1 72 2875 LEU . 16966 1 73 2876 VAL . 16966 1 74 2877 PHE . 16966 1 75 2878 GLU . 16966 1 76 2879 HIS . 16966 1 77 2880 PRO . 16966 1 78 2881 THR . 16966 1 79 2882 VAL . 16966 1 80 2883 ARG . 16966 1 81 2884 ARG . 16966 1 82 2885 LEU . 16966 1 83 2886 ALA . 16966 1 84 2887 ASP . 16966 1 85 2888 HIS . 16966 1 86 2889 ILE . 16966 1 87 2890 GLY . 16966 1 88 2891 GLN . 16966 1 89 2892 GLN . 16966 1 90 2893 LEU . 16966 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 . GLY 1 1 16966 1 . PRO 2 2 16966 1 . LEU 3 3 16966 1 . GLY 4 4 16966 1 . SER 5 5 16966 1 . ALA 6 6 16966 1 . ALA 7 7 16966 1 . PRO 8 8 16966 1 . ALA 9 9 16966 1 . ARG 10 10 16966 1 . GLU 11 11 16966 1 . MET 12 12 16966 1 . THR 13 13 16966 1 . SER 14 14 16966 1 . GLN 15 15 16966 1 . GLU 16 16 16966 1 . LEU 17 17 16966 1 . LEU 18 18 16966 1 . GLU 19 19 16966 1 . PHE 20 20 16966 1 . THR 21 21 16966 1 . HIS 22 22 16966 1 . SER 23 23 16966 1 . HIS 24 24 16966 1 . VAL 25 25 16966 1 . ALA 26 26 16966 1 . ALA 27 27 16966 1 . ILE 28 28 16966 1 . LEU 29 29 16966 1 . GLY 30 30 16966 1 . HIS 31 31 16966 1 . SER 32 32 16966 1 . SER 33 33 16966 1 . PRO 34 34 16966 1 . ASP 35 35 16966 1 . ALA 36 36 16966 1 . VAL 37 37 16966 1 . GLY 38 38 16966 1 . GLN 39 39 16966 1 . ASP 40 40 16966 1 . GLN 41 41 16966 1 . PRO 42 42 16966 1 . PHE 43 43 16966 1 . THR 44 44 16966 1 . GLU 45 45 16966 1 . LEU 46 46 16966 1 . GLY 47 47 16966 1 . PHE 48 48 16966 1 . ASP 49 49 16966 1 . SER 50 50 16966 1 . LEU 51 51 16966 1 . THR 52 52 16966 1 . ALA 53 53 16966 1 . VAL 54 54 16966 1 . GLY 55 55 16966 1 . LEU 56 56 16966 1 . ARG 57 57 16966 1 . ASN 58 58 16966 1 . GLN 59 59 16966 1 . LEU 60 60 16966 1 . GLN 61 61 16966 1 . GLN 62 62 16966 1 . ALA 63 63 16966 1 . THR 64 64 16966 1 . GLY 65 65 16966 1 . LEU 66 66 16966 1 . ALA 67 67 16966 1 . LEU 68 68 16966 1 . PRO 69 69 16966 1 . ALA 70 70 16966 1 . THR 71 71 16966 1 . LEU 72 72 16966 1 . VAL 73 73 16966 1 . PHE 74 74 16966 1 . GLU 75 75 16966 1 . HIS 76 76 16966 1 . PRO 77 77 16966 1 . THR 78 78 16966 1 . VAL 79 79 16966 1 . ARG 80 80 16966 1 . ARG 81 81 16966 1 . LEU 82 82 16966 1 . ALA 83 83 16966 1 . ASP 84 84 16966 1 . HIS 85 85 16966 1 . ILE 86 86 16966 1 . GLY 87 87 16966 1 . GLN 88 88 16966 1 . GLN 89 89 16966 1 . LEU 90 90 16966 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 16966 _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 $DEBS_ACP6 . 1836 organism . 'Saccharopolyspora erythraea' 'S. erythraea' . . Bacteria . Saccharopolyspora erythraea . . . . . . . . . . . . . . . . . . . . . 16966 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 16966 _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 $DEBS_ACP6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) CodonPlus-RP' . . . . . . . . . . . . . . . pET38b+ . . . . . . 16966 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16966 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The sample contained 1 mM of 15N/13C-labeled protein in a solution of 50 mM sodium phosphate and 150 mM sodium chloride at pH 8.0, with 20 uM 3,3,3-trimethylsilylpropionate (TSP) internal shift reference and protease inhibitor cocktail (Roche) ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DEBS_ACP6 '[U-13C; U-15N]' . . 1 $DEBS_ACP6 . . 1 . . mM . . . . 16966 1 2 TSP 'natural abundance' . . . . . . 20 . . uM . . . . 16966 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16966 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16966 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16966 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16966 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16966 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 16966 1 pH 8 . pH 16966 1 pressure 1 . atm 16966 1 temperature 298 . K 16966 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 16966 _Software.ID 1 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 16966 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16966 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 16966 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16966 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16966 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16966 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16966 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 16966 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16966 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16966 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16966 _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 TSP 'methyl carbon' . . . . ppm 0 na indirect 1.000000000 . . . . . . . . . 16966 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 16966 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 na indirect 1.000000000 . . . . . . . . . 16966 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16966 1 2 '3D HNCA' . . . 16966 1 3 '3D HN(CO)CA' . . . 16966 1 4 '3D HNCACB' . . . 16966 1 5 '3D CBCA(CO)NH' . . . 16966 1 6 '3D 1H-15N NOESY' . . . 16966 1 7 '3D 1H-15N TOCSY' . . . 16966 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CcpNmr_Analysis . . 16966 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 63.627 0.080 . 1 . . . . -3 Pro CA . 16966 1 2 . 1 1 2 2 PRO CB C 13 31.907 0.082 . 1 . . . . -3 Pro CB . 16966 1 3 . 1 1 3 3 LEU H H 1 8.251 0.003 . 1 . . . . -2 Leu H . 16966 1 4 . 1 1 3 3 LEU CA C 13 54.328 0.200 . 1 . . . . -2 Leu CA . 16966 1 5 . 1 1 3 3 LEU CB C 13 41.055 0.200 . 1 . . . . -2 Leu CB . 16966 1 6 . 1 1 3 3 LEU N N 15 118.639 0.088 . 1 . . . . -2 Leu N . 16966 1 7 . 1 1 6 6 ALA C C 13 177.625 0.200 . 1 . . . . 2809 Ala C . 16966 1 8 . 1 1 6 6 ALA CA C 13 52.207 0.097 . 1 . . . . 2809 Ala CA . 16966 1 9 . 1 1 6 6 ALA CB C 13 19.174 0.200 . 1 . . . . 2809 Ala CB . 16966 1 10 . 1 1 7 7 ALA H H 1 8.209 0.003 . 1 . . . . 2810 Ala H . 16966 1 11 . 1 1 7 7 ALA CA C 13 50.521 0.053 . 1 . . . . 2810 Ala CA . 16966 1 12 . 1 1 7 7 ALA CB C 13 18.395 0.200 . 1 . . . . 2810 Ala CB . 16966 1 13 . 1 1 7 7 ALA N N 15 124.056 0.114 . 1 . . . . 2810 Ala N . 16966 1 14 . 1 1 8 8 PRO HA H 1 4.364 0.008 . 1 . . . . 2811 Pro HA . 16966 1 15 . 1 1 8 8 PRO HB2 H 1 1.837 0.010 . 2 . . . . 2811 Pro HB2 . 16966 1 16 . 1 1 8 8 PRO HB3 H 1 2.296 0.010 . 2 . . . . 2811 Pro HB3 . 16966 1 17 . 1 1 8 8 PRO C C 13 178.344 0.200 . 1 . . . . 2811 Pro C . 16966 1 18 . 1 1 8 8 PRO CA C 13 63.272 0.053 . 1 . . . . 2811 Pro CA . 16966 1 19 . 1 1 8 8 PRO CB C 13 31.909 0.139 . 1 . . . . 2811 Pro CB . 16966 1 20 . 1 1 9 9 ALA H H 1 8.390 0.007 . 1 . . . . 2812 Ala H . 16966 1 21 . 1 1 9 9 ALA HA H 1 4.189 0.002 . 1 . . . . 2812 Ala HA . 16966 1 22 . 1 1 9 9 ALA HB1 H 1 1.171 0.002 . 1 . . . . 2812 Ala HB1 . 16966 1 23 . 1 1 9 9 ALA HB2 H 1 1.171 0.002 . 1 . . . . 2812 Ala HB2 . 16966 1 24 . 1 1 9 9 ALA HB3 H 1 1.171 0.002 . 1 . . . . 2812 Ala HB3 . 16966 1 25 . 1 1 9 9 ALA C C 13 176.981 0.200 . 1 . . . . 2812 Ala C . 16966 1 26 . 1 1 9 9 ALA CA C 13 53.466 0.110 . 1 . . . . 2812 Ala CA . 16966 1 27 . 1 1 9 9 ALA CB C 13 18.700 0.072 . 1 . . . . 2812 Ala CB . 16966 1 28 . 1 1 9 9 ALA N N 15 122.900 0.104 . 1 . . . . 2812 Ala N . 16966 1 29 . 1 1 10 10 ARG H H 1 8.168 0.006 . 1 . . . . 2813 Arg H . 16966 1 30 . 1 1 10 10 ARG HA H 1 4.180 0.007 . 1 . . . . 2813 Arg HA . 16966 1 31 . 1 1 10 10 ARG HB2 H 1 1.873 0.008 . 1 . . . . 2813 Arg HB2 . 16966 1 32 . 1 1 10 10 ARG HB3 H 1 1.873 0.008 . 1 . . . . 2813 Arg HB3 . 16966 1 33 . 1 1 10 10 ARG C C 13 179.397 0.200 . 1 . . . . 2813 Arg C . 16966 1 34 . 1 1 10 10 ARG CA C 13 57.378 0.065 . 1 . . . . 2813 Arg CA . 16966 1 35 . 1 1 10 10 ARG CB C 13 30.331 0.106 . 1 . . . . 2813 Arg CB . 16966 1 36 . 1 1 10 10 ARG N N 15 115.707 0.064 . 1 . . . . 2813 Arg N . 16966 1 37 . 1 1 11 11 GLU H H 1 7.949 0.008 . 1 . . . . 2814 Glu H . 16966 1 38 . 1 1 11 11 GLU HA H 1 4.367 0.004 . 1 . . . . 2814 Glu HA . 16966 1 39 . 1 1 11 11 GLU HB2 H 1 1.857 0.010 . 1 . . . . 2814 Glu HB2 . 16966 1 40 . 1 1 11 11 GLU C C 13 177.119 0.200 . 1 . . . . 2814 Glu C . 16966 1 41 . 1 1 11 11 GLU CA C 13 55.858 0.073 . 1 . . . . 2814 Glu CA . 16966 1 42 . 1 1 11 11 GLU CB C 13 29.953 0.055 . 1 . . . . 2814 Glu CB . 16966 1 43 . 1 1 11 11 GLU N N 15 118.045 0.124 . 1 . . . . 2814 Glu N . 16966 1 44 . 1 1 12 12 MET H H 1 7.707 0.015 . 1 . . . . 2815 Met H . 16966 1 45 . 1 1 12 12 MET HA H 1 4.529 0.008 . 1 . . . . 2815 Met HA . 16966 1 46 . 1 1 12 12 MET C C 13 178.041 0.200 . 1 . . . . 2815 Met C . 16966 1 47 . 1 1 12 12 MET CA C 13 56.454 0.076 . 1 . . . . 2815 Met CA . 16966 1 48 . 1 1 12 12 MET CB C 13 34.810 0.121 . 1 . . . . 2815 Met CB . 16966 1 49 . 1 1 12 12 MET N N 15 120.743 0.038 . 1 . . . . 2815 Met N . 16966 1 50 . 1 1 13 13 THR H H 1 8.903 0.007 . 1 . . . . 2816 Thr H . 16966 1 51 . 1 1 13 13 THR HA H 1 4.468 0.010 . 1 . . . . 2816 Thr HA . 16966 1 52 . 1 1 13 13 THR HG21 H 1 1.372 0.010 . 1 . . . . 2816 Thr HG21 . 16966 1 53 . 1 1 13 13 THR HG22 H 1 1.372 0.010 . 1 . . . . 2816 Thr HG22 . 16966 1 54 . 1 1 13 13 THR HG23 H 1 1.372 0.010 . 1 . . . . 2816 Thr HG23 . 16966 1 55 . 1 1 13 13 THR CA C 13 60.883 0.002 . 1 . . . . 2816 Thr CA . 16966 1 56 . 1 1 13 13 THR CB C 13 71.058 0.200 . 1 . . . . 2816 Thr CB . 16966 1 57 . 1 1 13 13 THR N N 15 113.422 0.046 . 1 . . . . 2816 Thr N . 16966 1 58 . 1 1 14 14 SER HA H 1 3.943 0.010 . 1 . . . . 2817 Ser HA . 16966 1 59 . 1 1 14 14 SER C C 13 177.186 0.200 . 1 . . . . 2817 Ser C . 16966 1 60 . 1 1 14 14 SER CA C 13 59.734 0.200 . 1 . . . . 2817 Ser CA . 16966 1 61 . 1 1 14 14 SER CB C 13 63.232 0.200 . 1 . . . . 2817 Ser CB . 16966 1 62 . 1 1 15 15 GLN H H 1 8.456 0.017 . 1 . . . . 2818 Gln H . 16966 1 63 . 1 1 15 15 GLN HA H 1 4.074 0.007 . 1 . . . . 2818 Gln HA . 16966 1 64 . 1 1 15 15 GLN HB2 H 1 1.958 0.010 . 1 . . . . 2818 Gln HB2 . 16966 1 65 . 1 1 15 15 GLN C C 13 178.996 0.200 . 1 . . . . 2818 Gln C . 16966 1 66 . 1 1 15 15 GLN CA C 13 58.871 0.131 . 1 . . . . 2818 Gln CA . 16966 1 67 . 1 1 15 15 GLN CB C 13 27.873 0.013 . 1 . . . . 2818 Gln CB . 16966 1 68 . 1 1 15 15 GLN N N 15 121.678 0.166 . 1 . . . . 2818 Gln N . 16966 1 69 . 1 1 16 16 GLU H H 1 7.771 0.005 . 1 . . . . 2819 Glu H . 16966 1 70 . 1 1 16 16 GLU HA H 1 4.087 0.018 . 1 . . . . 2819 Glu HA . 16966 1 71 . 1 1 16 16 GLU HB2 H 1 1.948 0.010 . 2 . . . . 2819 Glu HB2 . 16966 1 72 . 1 1 16 16 GLU HB3 H 1 2.050 0.010 . 2 . . . . 2819 Glu HB3 . 16966 1 73 . 1 1 16 16 GLU C C 13 180.549 0.200 . 1 . . . . 2819 Glu C . 16966 1 74 . 1 1 16 16 GLU CA C 13 59.004 0.046 . 1 . . . . 2819 Glu CA . 16966 1 75 . 1 1 16 16 GLU CB C 13 29.865 0.135 . 1 . . . . 2819 Glu CB . 16966 1 76 . 1 1 16 16 GLU N N 15 119.858 0.047 . 1 . . . . 2819 Glu N . 16966 1 77 . 1 1 17 17 LEU H H 1 8.855 0.006 . 1 . . . . 2820 Leu H . 16966 1 78 . 1 1 17 17 LEU HA H 1 4.371 0.007 . 1 . . . . 2820 Leu HA . 16966 1 79 . 1 1 17 17 LEU HB2 H 1 1.592 0.010 . 2 . . . . 2820 Leu HB2 . 16966 1 80 . 1 1 17 17 LEU HB3 H 1 1.842 0.010 . 2 . . . . 2820 Leu HB3 . 16966 1 81 . 1 1 17 17 LEU C C 13 180.962 0.200 . 1 . . . . 2820 Leu C . 16966 1 82 . 1 1 17 17 LEU CA C 13 57.753 0.084 . 1 . . . . 2820 Leu CA . 16966 1 83 . 1 1 17 17 LEU CB C 13 41.834 0.169 . 1 . . . . 2820 Leu CB . 16966 1 84 . 1 1 17 17 LEU N N 15 121.860 0.045 . 1 . . . . 2820 Leu N . 16966 1 85 . 1 1 18 18 LEU H H 1 8.229 0.009 . 1 . . . . 2821 Leu H . 16966 1 86 . 1 1 18 18 LEU HA H 1 4.033 0.007 . 1 . . . . 2821 Leu HA . 16966 1 87 . 1 1 18 18 LEU HB2 H 1 2.201 0.009 . 1 . . . . 2821 Leu HB2 . 16966 1 88 . 1 1 18 18 LEU C C 13 178.732 0.200 . 1 . . . . 2821 Leu C . 16966 1 89 . 1 1 18 18 LEU CA C 13 58.974 0.041 . 1 . . . . 2821 Leu CA . 16966 1 90 . 1 1 18 18 LEU CB C 13 41.351 0.165 . 1 . . . . 2821 Leu CB . 16966 1 91 . 1 1 18 18 LEU N N 15 124.991 0.072 . 1 . . . . 2821 Leu N . 16966 1 92 . 1 1 19 19 GLU H H 1 8.081 0.006 . 1 . . . . 2822 Glu H . 16966 1 93 . 1 1 19 19 GLU HA H 1 4.173 0.021 . 1 . . . . 2822 Glu HA . 16966 1 94 . 1 1 19 19 GLU HB2 H 1 2.209 0.005 . 1 . . . . 2822 Glu HB2 . 16966 1 95 . 1 1 19 19 GLU HG2 H 1 2.415 0.010 . 2 . . . . 2822 Glu HG2 . 16966 1 96 . 1 1 19 19 GLU HG3 H 1 2.622 0.010 . 2 . . . . 2822 Glu HG3 . 16966 1 97 . 1 1 19 19 GLU C C 13 180.096 0.200 . 1 . . . . 2822 Glu C . 16966 1 98 . 1 1 19 19 GLU CA C 13 59.842 0.053 . 1 . . . . 2822 Glu CA . 16966 1 99 . 1 1 19 19 GLU CB C 13 29.536 0.165 . 1 . . . . 2822 Glu CB . 16966 1 100 . 1 1 19 19 GLU N N 15 118.807 0.049 . 1 . . . . 2822 Glu N . 16966 1 101 . 1 1 20 20 PHE H H 1 8.894 0.009 . 1 . . . . 2823 Phe H . 16966 1 102 . 1 1 20 20 PHE HA H 1 4.444 0.023 . 1 . . . . 2823 Phe HA . 16966 1 103 . 1 1 20 20 PHE HB2 H 1 3.413 0.002 . 1 . . . . 2823 Phe HB2 . 16966 1 104 . 1 1 20 20 PHE C C 13 178.739 0.200 . 1 . . . . 2823 Phe C . 16966 1 105 . 1 1 20 20 PHE CA C 13 60.829 0.126 . 1 . . . . 2823 Phe CA . 16966 1 106 . 1 1 20 20 PHE CB C 13 40.219 0.040 . 1 . . . . 2823 Phe CB . 16966 1 107 . 1 1 20 20 PHE N N 15 122.358 0.064 . 1 . . . . 2823 Phe N . 16966 1 108 . 1 1 21 21 THR H H 1 8.808 0.008 . 1 . . . . 2824 Thr H . 16966 1 109 . 1 1 21 21 THR HA H 1 3.597 0.004 . 1 . . . . 2824 Thr HA . 16966 1 110 . 1 1 21 21 THR HB H 1 3.418 0.010 . 1 . . . . 2824 Thr HB . 16966 1 111 . 1 1 21 21 THR C C 13 176.524 0.200 . 1 . . . . 2824 Thr C . 16966 1 112 . 1 1 21 21 THR CA C 13 68.367 0.078 . 1 . . . . 2824 Thr CA . 16966 1 113 . 1 1 21 21 THR N N 15 119.018 0.065 . 1 . . . . 2824 Thr N . 16966 1 114 . 1 1 22 22 HIS H H 1 8.999 0.010 . 1 . . . . 2825 His H . 16966 1 115 . 1 1 22 22 HIS HA H 1 4.114 0.010 . 1 . . . . 2825 His HA . 16966 1 116 . 1 1 22 22 HIS HB2 H 1 3.356 0.010 . 2 . . . . 2825 His HB2 . 16966 1 117 . 1 1 22 22 HIS HB3 H 1 3.579 0.010 . 2 . . . . 2825 His HB3 . 16966 1 118 . 1 1 22 22 HIS C C 13 178.510 0.200 . 1 . . . . 2825 His C . 16966 1 119 . 1 1 22 22 HIS CA C 13 58.292 0.051 . 1 . . . . 2825 His CA . 16966 1 120 . 1 1 22 22 HIS CB C 13 32.975 0.116 . 1 . . . . 2825 His CB . 16966 1 121 . 1 1 22 22 HIS N N 15 122.041 0.068 . 1 . . . . 2825 His N . 16966 1 122 . 1 1 23 23 SER H H 1 8.485 0.009 . 1 . . . . 2826 Ser H . 16966 1 123 . 1 1 23 23 SER HA H 1 3.927 0.008 . 1 . . . . 2826 Ser HA . 16966 1 124 . 1 1 23 23 SER HB2 H 1 3.358 0.010 . 2 . . . . 2826 Ser HB2 . 16966 1 125 . 1 1 23 23 SER HB3 H 1 3.579 0.010 . 2 . . . . 2826 Ser HB3 . 16966 1 126 . 1 1 23 23 SER C C 13 177.897 0.200 . 1 . . . . 2826 Ser C . 16966 1 127 . 1 1 23 23 SER CA C 13 62.111 0.043 . 1 . . . . 2826 Ser CA . 16966 1 128 . 1 1 23 23 SER CB C 13 62.605 0.200 . 1 . . . . 2826 Ser CB . 16966 1 129 . 1 1 23 23 SER N N 15 112.285 0.094 . 1 . . . . 2826 Ser N . 16966 1 130 . 1 1 24 24 HIS H H 1 7.834 0.011 . 1 . . . . 2827 His H . 16966 1 131 . 1 1 24 24 HIS HA H 1 4.097 0.001 . 1 . . . . 2827 His HA . 16966 1 132 . 1 1 24 24 HIS HB2 H 1 2.734 0.006 . 2 . . . . 2827 His HB2 . 16966 1 133 . 1 1 24 24 HIS HB3 H 1 2.887 0.001 . 2 . . . . 2827 His HB3 . 16966 1 134 . 1 1 24 24 HIS C C 13 176.364 0.200 . 1 . . . . 2827 His C . 16966 1 135 . 1 1 24 24 HIS CA C 13 61.371 0.088 . 1 . . . . 2827 His CA . 16966 1 136 . 1 1 24 24 HIS CB C 13 30.296 0.075 . 1 . . . . 2827 His CB . 16966 1 137 . 1 1 24 24 HIS N N 15 120.648 0.082 . 1 . . . . 2827 His N . 16966 1 138 . 1 1 25 25 VAL H H 1 8.490 0.008 . 1 . . . . 2828 Val H . 16966 1 139 . 1 1 25 25 VAL HA H 1 3.627 0.007 . 1 . . . . 2828 Val HA . 16966 1 140 . 1 1 25 25 VAL HB H 1 2.360 0.008 . 1 . . . . 2828 Val HB . 16966 1 141 . 1 1 25 25 VAL HG11 H 1 0.986 0.009 . 2 . . . . 2828 Val HG11 . 16966 1 142 . 1 1 25 25 VAL HG12 H 1 0.986 0.009 . 2 . . . . 2828 Val HG12 . 16966 1 143 . 1 1 25 25 VAL HG13 H 1 0.986 0.009 . 2 . . . . 2828 Val HG13 . 16966 1 144 . 1 1 25 25 VAL HG21 H 1 1.206 0.004 . 2 . . . . 2828 Val HG21 . 16966 1 145 . 1 1 25 25 VAL HG22 H 1 1.206 0.004 . 2 . . . . 2828 Val HG22 . 16966 1 146 . 1 1 25 25 VAL HG23 H 1 1.206 0.004 . 2 . . . . 2828 Val HG23 . 16966 1 147 . 1 1 25 25 VAL C C 13 176.850 0.200 . 1 . . . . 2828 Val C . 16966 1 148 . 1 1 25 25 VAL CA C 13 66.895 0.099 . 1 . . . . 2828 Val CA . 16966 1 149 . 1 1 25 25 VAL CB C 13 31.736 0.174 . 1 . . . . 2828 Val CB . 16966 1 150 . 1 1 25 25 VAL N N 15 120.699 0.115 . 1 . . . . 2828 Val N . 16966 1 151 . 1 1 26 26 ALA H H 1 8.098 0.005 . 1 . . . . 2829 Ala H . 16966 1 152 . 1 1 26 26 ALA HA H 1 3.950 0.004 . 1 . . . . 2829 Ala HA . 16966 1 153 . 1 1 26 26 ALA HB1 H 1 1.378 0.007 . 1 . . . . 2829 Ala HB1 . 16966 1 154 . 1 1 26 26 ALA HB2 H 1 1.378 0.007 . 1 . . . . 2829 Ala HB2 . 16966 1 155 . 1 1 26 26 ALA HB3 H 1 1.378 0.007 . 1 . . . . 2829 Ala HB3 . 16966 1 156 . 1 1 26 26 ALA C C 13 179.483 0.200 . 1 . . . . 2829 Ala C . 16966 1 157 . 1 1 26 26 ALA CA C 13 55.822 0.045 . 1 . . . . 2829 Ala CA . 16966 1 158 . 1 1 26 26 ALA CB C 13 18.147 0.154 . 1 . . . . 2829 Ala CB . 16966 1 159 . 1 1 26 26 ALA N N 15 117.874 0.043 . 1 . . . . 2829 Ala N . 16966 1 160 . 1 1 27 27 ALA H H 1 8.018 0.007 . 1 . . . . 2830 Ala H . 16966 1 161 . 1 1 27 27 ALA HA H 1 4.154 0.010 . 1 . . . . 2830 Ala HA . 16966 1 162 . 1 1 27 27 ALA HB1 H 1 1.393 0.010 . 1 . . . . 2830 Ala HB1 . 16966 1 163 . 1 1 27 27 ALA HB2 H 1 1.393 0.010 . 1 . . . . 2830 Ala HB2 . 16966 1 164 . 1 1 27 27 ALA HB3 H 1 1.393 0.010 . 1 . . . . 2830 Ala HB3 . 16966 1 165 . 1 1 27 27 ALA C C 13 178.526 0.200 . 1 . . . . 2830 Ala C . 16966 1 166 . 1 1 27 27 ALA CA C 13 54.926 0.067 . 1 . . . . 2830 Ala CA . 16966 1 167 . 1 1 27 27 ALA CB C 13 18.409 0.065 . 1 . . . . 2830 Ala CB . 16966 1 168 . 1 1 27 27 ALA N N 15 116.765 0.042 . 1 . . . . 2830 Ala N . 16966 1 169 . 1 1 28 28 ILE H H 1 8.046 0.004 . 1 . . . . 2831 Ile H . 16966 1 170 . 1 1 28 28 ILE HA H 1 4.094 0.008 . 1 . . . . 2831 Ile HA . 16966 1 171 . 1 1 28 28 ILE HB H 1 1.974 0.009 . 1 . . . . 2831 Ile HB . 16966 1 172 . 1 1 28 28 ILE HG12 H 1 1.123 0.010 . 2 . . . . 2831 Ile HG12 . 16966 1 173 . 1 1 28 28 ILE HG13 H 1 1.406 0.010 . 2 . . . . 2831 Ile HG13 . 16966 1 174 . 1 1 28 28 ILE HG21 H 1 0.900 0.010 . 1 . . . . 2831 Ile HG21 . 16966 1 175 . 1 1 28 28 ILE HG22 H 1 0.900 0.010 . 1 . . . . 2831 Ile HG22 . 16966 1 176 . 1 1 28 28 ILE HG23 H 1 0.900 0.010 . 1 . . . . 2831 Ile HG23 . 16966 1 177 . 1 1 28 28 ILE C C 13 177.269 0.200 . 1 . . . . 2831 Ile C . 16966 1 178 . 1 1 28 28 ILE CA C 13 62.200 0.111 . 1 . . . . 2831 Ile CA . 16966 1 179 . 1 1 28 28 ILE CB C 13 37.801 0.079 . 1 . . . . 2831 Ile CB . 16966 1 180 . 1 1 28 28 ILE N N 15 120.259 0.054 . 1 . . . . 2831 Ile N . 16966 1 181 . 1 1 29 29 LEU H H 1 6.940 0.007 . 1 . . . . 2832 Leu H . 16966 1 182 . 1 1 29 29 LEU HA H 1 4.115 0.009 . 1 . . . . 2832 Leu HA . 16966 1 183 . 1 1 29 29 LEU HB2 H 1 1.456 0.013 . 2 . . . . 2832 Leu HB2 . 16966 1 184 . 1 1 29 29 LEU HB3 H 1 1.713 0.002 . 2 . . . . 2832 Leu HB3 . 16966 1 185 . 1 1 29 29 LEU HD11 H 1 0.072 0.010 . 2 . . . . 2832 Leu HD11 . 16966 1 186 . 1 1 29 29 LEU HD12 H 1 0.072 0.010 . 2 . . . . 2832 Leu HD12 . 16966 1 187 . 1 1 29 29 LEU HD13 H 1 0.072 0.010 . 2 . . . . 2832 Leu HD13 . 16966 1 188 . 1 1 29 29 LEU HD21 H 1 0.709 0.010 . 2 . . . . 2832 Leu HD21 . 16966 1 189 . 1 1 29 29 LEU HD22 H 1 0.709 0.010 . 2 . . . . 2832 Leu HD22 . 16966 1 190 . 1 1 29 29 LEU HD23 H 1 0.709 0.010 . 2 . . . . 2832 Leu HD23 . 16966 1 191 . 1 1 29 29 LEU HG H 1 1.123 0.010 . 1 . . . . 2832 Leu HG . 16966 1 192 . 1 1 29 29 LEU C C 13 177.348 0.200 . 1 . . . . 2832 Leu C . 16966 1 193 . 1 1 29 29 LEU CA C 13 54.368 0.076 . 1 . . . . 2832 Leu CA . 16966 1 194 . 1 1 29 29 LEU CB C 13 42.778 0.139 . 1 . . . . 2832 Leu CB . 16966 1 195 . 1 1 29 29 LEU N N 15 118.840 0.046 . 1 . . . . 2832 Leu N . 16966 1 196 . 1 1 30 30 GLY H H 1 7.707 0.005 . 1 . . . . 2833 Gly H . 16966 1 197 . 1 1 30 30 GLY HA2 H 1 3.630 0.004 . 2 . . . . 2833 Gly HA2 . 16966 1 198 . 1 1 30 30 GLY HA3 H 1 3.971 0.010 . 2 . . . . 2833 Gly HA3 . 16966 1 199 . 1 1 30 30 GLY C C 13 175.176 0.200 . 1 . . . . 2833 Gly C . 16966 1 200 . 1 1 30 30 GLY CA C 13 45.379 0.110 . 1 . . . . 2833 Gly CA . 16966 1 201 . 1 1 30 30 GLY N N 15 105.876 0.036 . 1 . . . . 2833 Gly N . 16966 1 202 . 1 1 31 31 HIS H H 1 7.917 0.005 . 1 . . . . 2834 His H . 16966 1 203 . 1 1 31 31 HIS HA H 1 4.797 0.010 . 1 . . . . 2834 His HA . 16966 1 204 . 1 1 31 31 HIS HB2 H 1 2.807 0.010 . 2 . . . . 2834 His HB2 . 16966 1 205 . 1 1 31 31 HIS HB3 H 1 3.105 0.010 . 2 . . . . 2834 His HB3 . 16966 1 206 . 1 1 31 31 HIS CA C 13 55.548 0.084 . 1 . . . . 2834 His CA . 16966 1 207 . 1 1 31 31 HIS CB C 13 32.245 0.200 . 1 . . . . 2834 His CB . 16966 1 208 . 1 1 31 31 HIS N N 15 119.101 0.056 . 1 . . . . 2834 His N . 16966 1 209 . 1 1 32 32 SER HA H 1 4.319 0.010 . 1 . . . . 2835 Ser HA . 16966 1 210 . 1 1 32 32 SER HB2 H 1 3.951 0.010 . 1 . . . . 2835 Ser HB2 . 16966 1 211 . 1 1 32 32 SER HB3 H 1 3.951 0.010 . 1 . . . . 2835 Ser HB3 . 16966 1 212 . 1 1 32 32 SER C C 13 174.363 0.200 . 1 . . . . 2835 Ser C . 16966 1 213 . 1 1 32 32 SER CA C 13 59.353 0.034 . 1 . . . . 2835 Ser CA . 16966 1 214 . 1 1 32 32 SER CB C 13 63.616 0.006 . 1 . . . . 2835 Ser CB . 16966 1 215 . 1 1 33 33 SER H H 1 7.628 0.004 . 1 . . . . 2836 Ser H . 16966 1 216 . 1 1 33 33 SER HA H 1 4.952 0.010 . 1 . . . . 2836 Ser HA . 16966 1 217 . 1 1 33 33 SER CA C 13 54.947 0.063 . 1 . . . . 2836 Ser CA . 16966 1 218 . 1 1 33 33 SER CB C 13 64.369 0.200 . 1 . . . . 2836 Ser CB . 16966 1 219 . 1 1 33 33 SER N N 15 114.801 0.042 . 1 . . . . 2836 Ser N . 16966 1 220 . 1 1 34 34 PRO HA H 1 3.922 0.003 . 1 . . . . 2837 Pro HA . 16966 1 221 . 1 1 34 34 PRO HB2 H 1 1.240 0.003 . 1 . . . . 2837 Pro HB2 . 16966 1 222 . 1 1 34 34 PRO C C 13 176.739 0.200 . 1 . . . . 2837 Pro C . 16966 1 223 . 1 1 34 34 PRO CA C 13 63.926 0.072 . 1 . . . . 2837 Pro CA . 16966 1 224 . 1 1 34 34 PRO CB C 13 30.115 0.130 . 1 . . . . 2837 Pro CB . 16966 1 225 . 1 1 35 35 ASP H H 1 7.740 0.004 . 1 . . . . 2838 Asp H . 16966 1 226 . 1 1 35 35 ASP HA H 1 4.297 0.007 . 1 . . . . 2838 Asp HA . 16966 1 227 . 1 1 35 35 ASP HB2 H 1 2.525 0.005 . 2 . . . . 2838 Asp HB2 . 16966 1 228 . 1 1 35 35 ASP HB3 H 1 2.619 0.006 . 2 . . . . 2838 Asp HB3 . 16966 1 229 . 1 1 35 35 ASP C C 13 176.900 0.200 . 1 . . . . 2838 Asp C . 16966 1 230 . 1 1 35 35 ASP CA C 13 55.966 0.026 . 1 . . . . 2838 Asp CA . 16966 1 231 . 1 1 35 35 ASP CB C 13 40.040 0.080 . 1 . . . . 2838 Asp CB . 16966 1 232 . 1 1 35 35 ASP N N 15 113.726 0.035 . 1 . . . . 2838 Asp N . 16966 1 233 . 1 1 36 36 ALA H H 1 7.367 0.005 . 1 . . . . 2839 Ala H . 16966 1 234 . 1 1 36 36 ALA HA H 1 4.063 0.002 . 1 . . . . 2839 Ala HA . 16966 1 235 . 1 1 36 36 ALA HB1 H 1 1.016 0.003 . 1 . . . . 2839 Ala HB1 . 16966 1 236 . 1 1 36 36 ALA HB2 H 1 1.016 0.003 . 1 . . . . 2839 Ala HB2 . 16966 1 237 . 1 1 36 36 ALA HB3 H 1 1.016 0.003 . 1 . . . . 2839 Ala HB3 . 16966 1 238 . 1 1 36 36 ALA C C 13 177.535 0.200 . 1 . . . . 2839 Ala C . 16966 1 239 . 1 1 36 36 ALA CA C 13 53.299 0.055 . 1 . . . . 2839 Ala CA . 16966 1 240 . 1 1 36 36 ALA CB C 13 19.218 0.128 . 1 . . . . 2839 Ala CB . 16966 1 241 . 1 1 36 36 ALA N N 15 119.482 0.040 . 1 . . . . 2839 Ala N . 16966 1 242 . 1 1 37 37 VAL H H 1 7.982 0.004 . 1 . . . . 2840 Val H . 16966 1 243 . 1 1 37 37 VAL HA H 1 4.356 0.011 . 1 . . . . 2840 Val HA . 16966 1 244 . 1 1 37 37 VAL HB H 1 2.127 0.010 . 1 . . . . 2840 Val HB . 16966 1 245 . 1 1 37 37 VAL HG11 H 1 0.862 0.010 . 2 . . . . 2840 Val HG11 . 16966 1 246 . 1 1 37 37 VAL HG12 H 1 0.862 0.010 . 2 . . . . 2840 Val HG12 . 16966 1 247 . 1 1 37 37 VAL HG13 H 1 0.862 0.010 . 2 . . . . 2840 Val HG13 . 16966 1 248 . 1 1 37 37 VAL HG21 H 1 1.010 0.010 . 2 . . . . 2840 Val HG21 . 16966 1 249 . 1 1 37 37 VAL HG22 H 1 1.010 0.010 . 2 . . . . 2840 Val HG22 . 16966 1 250 . 1 1 37 37 VAL HG23 H 1 1.010 0.010 . 2 . . . . 2840 Val HG23 . 16966 1 251 . 1 1 37 37 VAL C C 13 176.496 0.200 . 1 . . . . 2840 Val C . 16966 1 252 . 1 1 37 37 VAL CA C 13 60.090 0.056 . 1 . . . . 2840 Val CA . 16966 1 253 . 1 1 37 37 VAL CB C 13 35.253 0.064 . 1 . . . . 2840 Val CB . 16966 1 254 . 1 1 37 37 VAL N N 15 115.509 0.043 . 1 . . . . 2840 Val N . 16966 1 255 . 1 1 38 38 GLY H H 1 9.078 0.004 . 1 . . . . 2841 Gly H . 16966 1 256 . 1 1 38 38 GLY HA2 H 1 3.901 0.002 . 2 . . . . 2841 Gly HA2 . 16966 1 257 . 1 1 38 38 GLY HA3 H 1 4.360 0.003 . 2 . . . . 2841 Gly HA3 . 16966 1 258 . 1 1 38 38 GLY CA C 13 45.544 0.082 . 1 . . . . 2841 Gly CA . 16966 1 259 . 1 1 38 38 GLY N N 15 114.904 0.046 . 1 . . . . 2841 Gly N . 16966 1 260 . 1 1 39 39 GLN HA H 1 3.589 0.010 . 1 . . . . 2842 Gln HA . 16966 1 261 . 1 1 39 39 GLN HB2 H 1 1.704 0.010 . 1 . . . . 2842 Gln HB2 . 16966 1 262 . 1 1 39 39 GLN C C 13 174.829 0.200 . 1 . . . . 2842 Gln C . 16966 1 263 . 1 1 39 39 GLN CA C 13 59.078 0.043 . 1 . . . . 2842 Gln CA . 16966 1 264 . 1 1 39 39 GLN CB C 13 28.032 0.136 . 1 . . . . 2842 Gln CB . 16966 1 265 . 1 1 40 40 ASP H H 1 8.404 0.004 . 1 . . . . 2843 Asp H . 16966 1 266 . 1 1 40 40 ASP HA H 1 5.022 0.003 . 1 . . . . 2843 Asp HA . 16966 1 267 . 1 1 40 40 ASP HB2 H 1 2.342 0.012 . 1 . . . . 2843 Asp HB2 . 16966 1 268 . 1 1 40 40 ASP HB3 H 1 2.342 0.012 . 1 . . . . 2843 Asp HB3 . 16966 1 269 . 1 1 40 40 ASP C C 13 175.176 0.200 . 1 . . . . 2843 Asp C . 16966 1 270 . 1 1 40 40 ASP CA C 13 52.814 0.116 . 1 . . . . 2843 Asp CA . 16966 1 271 . 1 1 40 40 ASP CB C 13 42.294 0.085 . 1 . . . . 2843 Asp CB . 16966 1 272 . 1 1 40 40 ASP N N 15 113.416 0.045 . 1 . . . . 2843 Asp N . 16966 1 273 . 1 1 41 41 GLN H H 1 7.016 0.006 . 1 . . . . 2844 Gln H . 16966 1 274 . 1 1 41 41 GLN HA H 1 4.584 0.010 . 1 . . . . 2844 Gln HA . 16966 1 275 . 1 1 41 41 GLN HB2 H 1 2.165 0.010 . 1 . . . . 2844 Gln HB2 . 16966 1 276 . 1 1 41 41 GLN HG2 H 1 1.935 0.010 . 1 . . . . 2844 Gln HG2 . 16966 1 277 . 1 1 41 41 GLN CA C 13 53.376 0.200 . 1 . . . . 2844 Gln CA . 16966 1 278 . 1 1 41 41 GLN CB C 13 30.000 0.200 . 1 . . . . 2844 Gln CB . 16966 1 279 . 1 1 41 41 GLN N N 15 123.289 0.059 . 1 . . . . 2844 Gln N . 16966 1 280 . 1 1 42 42 PRO HA H 1 4.692 0.021 . 1 . . . . 2845 Pro HA . 16966 1 281 . 1 1 42 42 PRO C C 13 180.491 0.200 . 1 . . . . 2845 Pro C . 16966 1 282 . 1 1 42 42 PRO CA C 13 62.600 0.059 . 1 . . . . 2845 Pro CA . 16966 1 283 . 1 1 42 42 PRO CB C 13 32.704 0.199 . 1 . . . . 2845 Pro CB . 16966 1 284 . 1 1 43 43 PHE H H 1 9.147 0.014 . 1 . . . . 2846 Phe H . 16966 1 285 . 1 1 43 43 PHE HB2 H 1 2.972 0.010 . 1 . . . . 2846 Phe HB2 . 16966 1 286 . 1 1 43 43 PHE HB3 H 1 2.972 0.010 . 1 . . . . 2846 Phe HB3 . 16966 1 287 . 1 1 43 43 PHE CA C 13 57.527 0.077 . 1 . . . . 2846 Phe CA . 16966 1 288 . 1 1 43 43 PHE N N 15 123.002 0.116 . 1 . . . . 2846 Phe N . 16966 1 289 . 1 1 44 44 THR HA H 1 4.467 0.004 . 1 . . . . 2847 Thr HA . 16966 1 290 . 1 1 44 44 THR HB H 1 4.388 0.006 . 1 . . . . 2847 Thr HB . 16966 1 291 . 1 1 44 44 THR C C 13 177.601 0.200 . 1 . . . . 2847 Thr C . 16966 1 292 . 1 1 44 44 THR CA C 13 64.238 0.065 . 1 . . . . 2847 Thr CA . 16966 1 293 . 1 1 44 44 THR CB C 13 68.062 0.026 . 1 . . . . 2847 Thr CB . 16966 1 294 . 1 1 45 45 GLU H H 1 7.830 0.007 . 1 . . . . 2848 Glu H . 16966 1 295 . 1 1 45 45 GLU HA H 1 4.496 0.009 . 1 . . . . 2848 Glu HA . 16966 1 296 . 1 1 45 45 GLU HB2 H 1 2.185 0.010 . 2 . . . . 2848 Glu HB2 . 16966 1 297 . 1 1 45 45 GLU HB3 H 1 2.312 0.010 . 2 . . . . 2848 Glu HB3 . 16966 1 298 . 1 1 45 45 GLU HG2 H 1 2.379 0.010 . 1 . . . . 2848 Glu HG2 . 16966 1 299 . 1 1 45 45 GLU HG3 H 1 2.379 0.010 . 1 . . . . 2848 Glu HG3 . 16966 1 300 . 1 1 45 45 GLU C C 13 178.359 0.200 . 1 . . . . 2848 Glu C . 16966 1 301 . 1 1 45 45 GLU CA C 13 57.196 0.069 . 1 . . . . 2848 Glu CA . 16966 1 302 . 1 1 45 45 GLU CB C 13 30.459 0.137 . 1 . . . . 2848 Glu CB . 16966 1 303 . 1 1 45 45 GLU N N 15 119.777 0.039 . 1 . . . . 2848 Glu N . 16966 1 304 . 1 1 46 46 LEU H H 1 7.600 0.004 . 1 . . . . 2849 Leu H . 16966 1 305 . 1 1 46 46 LEU HA H 1 4.479 0.007 . 1 . . . . 2849 Leu HA . 16966 1 306 . 1 1 46 46 LEU HB2 H 1 1.829 0.010 . 2 . . . . 2849 Leu HB2 . 16966 1 307 . 1 1 46 46 LEU HB3 H 1 1.969 0.003 . 2 . . . . 2849 Leu HB3 . 16966 1 308 . 1 1 46 46 LEU C C 13 177.819 0.200 . 1 . . . . 2849 Leu C . 16966 1 309 . 1 1 46 46 LEU CA C 13 55.042 0.067 . 1 . . . . 2849 Leu CA . 16966 1 310 . 1 1 46 46 LEU CB C 13 43.448 0.049 . 1 . . . . 2849 Leu CB . 16966 1 311 . 1 1 46 46 LEU N N 15 117.116 0.044 . 1 . . . . 2849 Leu N . 16966 1 312 . 1 1 47 47 GLY H H 1 7.922 0.012 . 1 . . . . 2850 Gly H . 16966 1 313 . 1 1 47 47 GLY HA2 H 1 3.914 0.018 . 2 . . . . 2850 Gly HA2 . 16966 1 314 . 1 1 47 47 GLY HA3 H 1 4.068 0.015 . 2 . . . . 2850 Gly HA3 . 16966 1 315 . 1 1 47 47 GLY C C 13 176.767 0.200 . 1 . . . . 2850 Gly C . 16966 1 316 . 1 1 47 47 GLY CA C 13 46.398 0.127 . 1 . . . . 2850 Gly CA . 16966 1 317 . 1 1 47 47 GLY N N 15 105.115 0.098 . 1 . . . . 2850 Gly N . 16966 1 318 . 1 1 48 48 PHE H H 1 8.003 0.009 . 1 . . . . 2851 Phe H . 16966 1 319 . 1 1 48 48 PHE HA H 1 4.120 0.009 . 1 . . . . 2851 Phe HA . 16966 1 320 . 1 1 48 48 PHE HB2 H 1 2.879 0.009 . 1 . . . . 2851 Phe HB2 . 16966 1 321 . 1 1 48 48 PHE HB3 H 1 2.879 0.009 . 1 . . . . 2851 Phe HB3 . 16966 1 322 . 1 1 48 48 PHE C C 13 176.294 0.200 . 1 . . . . 2851 Phe C . 16966 1 323 . 1 1 48 48 PHE CA C 13 60.557 0.068 . 1 . . . . 2851 Phe CA . 16966 1 324 . 1 1 48 48 PHE CB C 13 40.331 0.111 . 1 . . . . 2851 Phe CB . 16966 1 325 . 1 1 48 48 PHE N N 15 118.798 0.091 . 1 . . . . 2851 Phe N . 16966 1 326 . 1 1 49 49 ASP H H 1 8.032 0.013 . 1 . . . . 2852 Asp H . 16966 1 327 . 1 1 49 49 ASP HA H 1 4.902 0.010 . 1 . . . . 2852 Asp HA . 16966 1 328 . 1 1 49 49 ASP C C 13 178.342 0.200 . 1 . . . . 2852 Asp C . 16966 1 329 . 1 1 49 49 ASP CA C 13 52.465 0.127 . 1 . . . . 2852 Asp CA . 16966 1 330 . 1 1 49 49 ASP CB C 13 42.427 0.127 . 1 . . . . 2852 Asp CB . 16966 1 331 . 1 1 49 49 ASP N N 15 120.786 0.117 . 1 . . . . 2852 Asp N . 16966 1 332 . 1 1 50 50 SER H H 1 8.036 0.007 . 1 . . . . 2853 Ser H . 16966 1 333 . 1 1 50 50 SER HA H 1 4.131 0.016 . 1 . . . . 2853 Ser HA . 16966 1 334 . 1 1 50 50 SER HB2 H 1 4.003 0.009 . 1 . . . . 2853 Ser HB2 . 16966 1 335 . 1 1 50 50 SER HB3 H 1 4.003 0.009 . 1 . . . . 2853 Ser HB3 . 16966 1 336 . 1 1 50 50 SER C C 13 177.076 0.200 . 1 . . . . 2853 Ser C . 16966 1 337 . 1 1 50 50 SER CA C 13 62.469 0.060 . 1 . . . . 2853 Ser CA . 16966 1 338 . 1 1 50 50 SER CB C 13 62.981 0.052 . 1 . . . . 2853 Ser CB . 16966 1 339 . 1 1 50 50 SER N N 15 118.622 0.070 . 1 . . . . 2853 Ser N . 16966 1 340 . 1 1 51 51 LEU H H 1 8.174 0.030 . 1 . . . . 2854 Leu H . 16966 1 341 . 1 1 51 51 LEU HA H 1 4.314 0.012 . 1 . . . . 2854 Leu HA . 16966 1 342 . 1 1 51 51 LEU HB2 H 1 1.699 0.004 . 2 . . . . 2854 Leu HB2 . 16966 1 343 . 1 1 51 51 LEU HB3 H 1 2.000 0.001 . 2 . . . . 2854 Leu HB3 . 16966 1 344 . 1 1 51 51 LEU C C 13 181.712 0.200 . 1 . . . . 2854 Leu C . 16966 1 345 . 1 1 51 51 LEU CA C 13 57.915 0.094 . 1 . . . . 2854 Leu CA . 16966 1 346 . 1 1 51 51 LEU CB C 13 41.488 0.192 . 1 . . . . 2854 Leu CB . 16966 1 347 . 1 1 51 51 LEU N N 15 121.697 0.149 . 1 . . . . 2854 Leu N . 16966 1 348 . 1 1 52 52 THR H H 1 8.812 0.014 . 1 . . . . 2855 Thr H . 16966 1 349 . 1 1 52 52 THR HA H 1 4.061 0.003 . 1 . . . . 2855 Thr HA . 16966 1 350 . 1 1 52 52 THR HG21 H 1 1.132 0.010 . 1 . . . . 2855 Thr HG21 . 16966 1 351 . 1 1 52 52 THR HG22 H 1 1.132 0.010 . 1 . . . . 2855 Thr HG22 . 16966 1 352 . 1 1 52 52 THR HG23 H 1 1.132 0.010 . 1 . . . . 2855 Thr HG23 . 16966 1 353 . 1 1 52 52 THR C C 13 177.986 0.200 . 1 . . . . 2855 Thr C . 16966 1 354 . 1 1 52 52 THR CA C 13 65.197 0.081 . 1 . . . . 2855 Thr CA . 16966 1 355 . 1 1 52 52 THR CB C 13 68.940 0.057 . 1 . . . . 2855 Thr CB . 16966 1 356 . 1 1 52 52 THR N N 15 115.664 0.045 . 1 . . . . 2855 Thr N . 16966 1 357 . 1 1 53 53 ALA H H 1 8.815 0.011 . 1 . . . . 2856 Ala H . 16966 1 358 . 1 1 53 53 ALA HA H 1 3.973 0.003 . 1 . . . . 2856 Ala HA . 16966 1 359 . 1 1 53 53 ALA HB1 H 1 1.409 0.008 . 1 . . . . 2856 Ala HB1 . 16966 1 360 . 1 1 53 53 ALA HB2 H 1 1.409 0.008 . 1 . . . . 2856 Ala HB2 . 16966 1 361 . 1 1 53 53 ALA HB3 H 1 1.409 0.008 . 1 . . . . 2856 Ala HB3 . 16966 1 362 . 1 1 53 53 ALA C C 13 181.656 0.200 . 1 . . . . 2856 Ala C . 16966 1 363 . 1 1 53 53 ALA CA C 13 56.011 0.045 . 1 . . . . 2856 Ala CA . 16966 1 364 . 1 1 53 53 ALA CB C 13 18.982 0.099 . 1 . . . . 2856 Ala CB . 16966 1 365 . 1 1 53 53 ALA N N 15 123.309 0.063 . 1 . . . . 2856 Ala N . 16966 1 366 . 1 1 54 54 VAL H H 1 7.759 0.018 . 1 . . . . 2857 Val H . 16966 1 367 . 1 1 54 54 VAL HA H 1 3.779 0.009 . 1 . . . . 2857 Val HA . 16966 1 368 . 1 1 54 54 VAL HB H 1 2.236 0.005 . 1 . . . . 2857 Val HB . 16966 1 369 . 1 1 54 54 VAL HG11 H 1 1.212 0.010 . 2 . . . . 2857 Val HG11 . 16966 1 370 . 1 1 54 54 VAL HG12 H 1 1.212 0.010 . 2 . . . . 2857 Val HG12 . 16966 1 371 . 1 1 54 54 VAL HG13 H 1 1.212 0.010 . 2 . . . . 2857 Val HG13 . 16966 1 372 . 1 1 54 54 VAL HG21 H 1 1.409 0.010 . 2 . . . . 2857 Val HG21 . 16966 1 373 . 1 1 54 54 VAL HG22 H 1 1.409 0.010 . 2 . . . . 2857 Val HG22 . 16966 1 374 . 1 1 54 54 VAL HG23 H 1 1.409 0.010 . 2 . . . . 2857 Val HG23 . 16966 1 375 . 1 1 54 54 VAL C C 13 178.435 0.200 . 1 . . . . 2857 Val C . 16966 1 376 . 1 1 54 54 VAL CA C 13 66.192 0.052 . 1 . . . . 2857 Val CA . 16966 1 377 . 1 1 54 54 VAL CB C 13 31.888 0.169 . 1 . . . . 2857 Val CB . 16966 1 378 . 1 1 54 54 VAL N N 15 119.287 0.047 . 1 . . . . 2857 Val N . 16966 1 379 . 1 1 55 55 GLY H H 1 8.397 0.017 . 1 . . . . 2858 Gly H . 16966 1 380 . 1 1 55 55 GLY HA2 H 1 3.962 0.014 . 1 . . . . 2858 Gly HA2 . 16966 1 381 . 1 1 55 55 GLY HA3 H 1 3.962 0.014 . 1 . . . . 2858 Gly HA3 . 16966 1 382 . 1 1 55 55 GLY C C 13 176.739 0.200 . 1 . . . . 2858 Gly C . 16966 1 383 . 1 1 55 55 GLY CA C 13 47.588 0.102 . 1 . . . . 2858 Gly CA . 16966 1 384 . 1 1 55 55 GLY N N 15 109.224 0.060 . 1 . . . . 2858 Gly N . 16966 1 385 . 1 1 56 56 LEU H H 1 8.512 0.003 . 1 . . . . 2859 Leu H . 16966 1 386 . 1 1 56 56 LEU HA H 1 4.145 0.007 . 1 . . . . 2859 Leu HA . 16966 1 387 . 1 1 56 56 LEU HB2 H 1 1.712 0.010 . 2 . . . . 2859 Leu HB2 . 16966 1 388 . 1 1 56 56 LEU HB3 H 1 1.954 0.010 . 2 . . . . 2859 Leu HB3 . 16966 1 389 . 1 1 56 56 LEU HD11 H 1 0.894 0.010 . 2 . . . . 2859 Leu HD11 . 16966 1 390 . 1 1 56 56 LEU HD12 H 1 0.894 0.010 . 2 . . . . 2859 Leu HD12 . 16966 1 391 . 1 1 56 56 LEU HD13 H 1 0.894 0.010 . 2 . . . . 2859 Leu HD13 . 16966 1 392 . 1 1 56 56 LEU HD21 H 1 1.121 0.022 . 2 . . . . 2859 Leu HD21 . 16966 1 393 . 1 1 56 56 LEU HD22 H 1 1.121 0.022 . 2 . . . . 2859 Leu HD22 . 16966 1 394 . 1 1 56 56 LEU HD23 H 1 1.121 0.022 . 2 . . . . 2859 Leu HD23 . 16966 1 395 . 1 1 56 56 LEU HG H 1 1.472 0.010 . 1 . . . . 2859 Leu HG . 16966 1 396 . 1 1 56 56 LEU C C 13 178.762 0.200 . 1 . . . . 2859 Leu C . 16966 1 397 . 1 1 56 56 LEU CA C 13 57.667 0.031 . 1 . . . . 2859 Leu CA . 16966 1 398 . 1 1 56 56 LEU CB C 13 41.163 0.164 . 1 . . . . 2859 Leu CB . 16966 1 399 . 1 1 56 56 LEU N N 15 121.938 0.054 . 1 . . . . 2859 Leu N . 16966 1 400 . 1 1 57 57 ARG H H 1 7.610 0.010 . 1 . . . . 2860 Arg H . 16966 1 401 . 1 1 57 57 ARG HA H 1 3.671 0.001 . 1 . . . . 2860 Arg HA . 16966 1 402 . 1 1 57 57 ARG HB2 H 1 2.005 0.010 . 2 . . . . 2860 Arg HB2 . 16966 1 403 . 1 1 57 57 ARG HB3 H 1 2.265 0.002 . 2 . . . . 2860 Arg HB3 . 16966 1 404 . 1 1 57 57 ARG HG2 H 1 1.941 0.010 . 1 . . . . 2860 Arg HG2 . 16966 1 405 . 1 1 57 57 ARG C C 13 179.545 0.200 . 1 . . . . 2860 Arg C . 16966 1 406 . 1 1 57 57 ARG CA C 13 60.606 0.056 . 1 . . . . 2860 Arg CA . 16966 1 407 . 1 1 57 57 ARG CB C 13 28.405 0.017 . 1 . . . . 2860 Arg CB . 16966 1 408 . 1 1 57 57 ARG N N 15 119.360 0.047 . 1 . . . . 2860 Arg N . 16966 1 409 . 1 1 58 58 ASN H H 1 9.094 0.008 . 1 . . . . 2861 Asn H . 16966 1 410 . 1 1 58 58 ASN HA H 1 4.455 0.007 . 1 . . . . 2861 Asn HA . 16966 1 411 . 1 1 58 58 ASN HB2 H 1 2.986 0.006 . 2 . . . . 2861 Asn HB2 . 16966 1 412 . 1 1 58 58 ASN HB3 H 1 3.128 0.003 . 2 . . . . 2861 Asn HB3 . 16966 1 413 . 1 1 58 58 ASN HD21 H 1 6.823 0.004 . 1 . . . . 2861 Asn HD21 . 16966 1 414 . 1 1 58 58 ASN HD22 H 1 7.373 0.004 . 1 . . . . 2861 Asn HD22 . 16966 1 415 . 1 1 58 58 ASN C C 13 176.475 0.200 . 1 . . . . 2861 Asn C . 16966 1 416 . 1 1 58 58 ASN CA C 13 56.149 0.051 . 1 . . . . 2861 Asn CA . 16966 1 417 . 1 1 58 58 ASN CB C 13 36.855 0.106 . 1 . . . . 2861 Asn CB . 16966 1 418 . 1 1 58 58 ASN N N 15 119.381 0.082 . 1 . . . . 2861 Asn N . 16966 1 419 . 1 1 58 58 ASN ND2 N 15 108.295 0.039 . 1 . . . . 2861 Asn ND2 . 16966 1 420 . 1 1 59 59 GLN H H 1 8.194 0.011 . 1 . . . . 2862 Gln H . 16966 1 421 . 1 1 59 59 GLN HA H 1 4.181 0.010 . 1 . . . . 2862 Gln HA . 16966 1 422 . 1 1 59 59 GLN HB2 H 1 2.259 0.006 . 1 . . . . 2862 Gln HB2 . 16966 1 423 . 1 1 59 59 GLN HE21 H 1 7.632 0.009 . 1 . . . . 2862 Gln HE21 . 16966 1 424 . 1 1 59 59 GLN HG2 H 1 2.536 0.010 . 1 . . . . 2862 Gln HG2 . 16966 1 425 . 1 1 59 59 GLN C C 13 180.418 0.200 . 1 . . . . 2862 Gln C . 16966 1 426 . 1 1 59 59 GLN CA C 13 58.836 0.137 . 1 . . . . 2862 Gln CA . 16966 1 427 . 1 1 59 59 GLN CB C 13 28.892 0.163 . 1 . . . . 2862 Gln CB . 16966 1 428 . 1 1 59 59 GLN CG C 13 33.736 0.200 . 1 . . . . 2862 Gln CG . 16966 1 429 . 1 1 59 59 GLN N N 15 120.358 0.073 . 1 . . . . 2862 Gln N . 16966 1 430 . 1 1 59 59 GLN NE2 N 15 111.963 0.192 . 1 . . . . 2862 Gln NE2 . 16966 1 431 . 1 1 60 60 LEU H H 1 8.500 0.006 . 1 . . . . 2863 Leu H . 16966 1 432 . 1 1 60 60 LEU HA H 1 4.009 0.013 . 1 . . . . 2863 Leu HA . 16966 1 433 . 1 1 60 60 LEU HB2 H 1 1.736 0.010 . 2 . . . . 2863 Leu HB2 . 16966 1 434 . 1 1 60 60 LEU HB3 H 1 1.893 0.005 . 2 . . . . 2863 Leu HB3 . 16966 1 435 . 1 1 60 60 LEU HD11 H 1 0.809 0.009 . 2 . . . . 2863 Leu HD11 . 16966 1 436 . 1 1 60 60 LEU HD12 H 1 0.809 0.009 . 2 . . . . 2863 Leu HD12 . 16966 1 437 . 1 1 60 60 LEU HD13 H 1 0.809 0.009 . 2 . . . . 2863 Leu HD13 . 16966 1 438 . 1 1 60 60 LEU HD21 H 1 0.889 0.010 . 2 . . . . 2863 Leu HD21 . 16966 1 439 . 1 1 60 60 LEU HD22 H 1 0.889 0.010 . 2 . . . . 2863 Leu HD22 . 16966 1 440 . 1 1 60 60 LEU HD23 H 1 0.889 0.010 . 2 . . . . 2863 Leu HD23 . 16966 1 441 . 1 1 60 60 LEU HG H 1 1.105 0.010 . 1 . . . . 2863 Leu HG . 16966 1 442 . 1 1 60 60 LEU C C 13 181.323 0.200 . 1 . . . . 2863 Leu C . 16966 1 443 . 1 1 60 60 LEU CA C 13 57.723 0.035 . 1 . . . . 2863 Leu CA . 16966 1 444 . 1 1 60 60 LEU CB C 13 41.397 0.010 . 1 . . . . 2863 Leu CB . 16966 1 445 . 1 1 60 60 LEU N N 15 118.509 0.054 . 1 . . . . 2863 Leu N . 16966 1 446 . 1 1 61 61 GLN H H 1 9.069 0.004 . 1 . . . . 2864 Gln H . 16966 1 447 . 1 1 61 61 GLN HA H 1 4.167 0.012 . 1 . . . . 2864 Gln HA . 16966 1 448 . 1 1 61 61 GLN HB2 H 1 2.222 0.010 . 2 . . . . 2864 Gln HB2 . 16966 1 449 . 1 1 61 61 GLN HB3 H 1 2.413 0.004 . 2 . . . . 2864 Gln HB3 . 16966 1 450 . 1 1 61 61 GLN HE21 H 1 6.882 0.016 . 1 . . . . 2864 Gln HE21 . 16966 1 451 . 1 1 61 61 GLN HE22 H 1 7.511 0.016 . 1 . . . . 2864 Gln HE22 . 16966 1 452 . 1 1 61 61 GLN HG2 H 1 1.897 0.010 . 2 . . . . 2864 Gln HG2 . 16966 1 453 . 1 1 61 61 GLN HG3 H 1 2.811 0.010 . 2 . . . . 2864 Gln HG3 . 16966 1 454 . 1 1 61 61 GLN C C 13 179.299 0.200 . 1 . . . . 2864 Gln C . 16966 1 455 . 1 1 61 61 GLN CA C 13 60.070 0.062 . 1 . . . . 2864 Gln CA . 16966 1 456 . 1 1 61 61 GLN CB C 13 29.268 0.158 . 1 . . . . 2864 Gln CB . 16966 1 457 . 1 1 61 61 GLN CG C 13 33.738 0.002 . 1 . . . . 2864 Gln CG . 16966 1 458 . 1 1 61 61 GLN N N 15 123.247 0.043 . 1 . . . . 2864 Gln N . 16966 1 459 . 1 1 61 61 GLN NE2 N 15 111.441 0.129 . 1 . . . . 2864 Gln NE2 . 16966 1 460 . 1 1 62 62 GLN H H 1 7.881 0.005 . 1 . . . . 2865 Gln H . 16966 1 461 . 1 1 62 62 GLN HA H 1 4.082 0.002 . 1 . . . . 2865 Gln HA . 16966 1 462 . 1 1 62 62 GLN HB2 H 1 2.242 0.007 . 1 . . . . 2865 Gln HB2 . 16966 1 463 . 1 1 62 62 GLN HG2 H 1 2.420 0.010 . 2 . . . . 2865 Gln HG2 . 16966 1 464 . 1 1 62 62 GLN HG3 H 1 2.521 0.010 . 2 . . . . 2865 Gln HG3 . 16966 1 465 . 1 1 62 62 GLN C C 13 178.692 0.200 . 1 . . . . 2865 Gln C . 16966 1 466 . 1 1 62 62 GLN CA C 13 58.751 0.084 . 1 . . . . 2865 Gln CA . 16966 1 467 . 1 1 62 62 GLN CB C 13 28.407 0.148 . 1 . . . . 2865 Gln CB . 16966 1 468 . 1 1 62 62 GLN N N 15 118.631 0.046 . 1 . . . . 2865 Gln N . 16966 1 469 . 1 1 63 63 ALA H H 1 7.755 0.008 . 1 . . . . 2866 Ala H . 16966 1 470 . 1 1 63 63 ALA HA H 1 4.383 0.007 . 1 . . . . 2866 Ala HA . 16966 1 471 . 1 1 63 63 ALA HB1 H 1 1.594 0.004 . 1 . . . . 2866 Ala HB1 . 16966 1 472 . 1 1 63 63 ALA HB2 H 1 1.594 0.004 . 1 . . . . 2866 Ala HB2 . 16966 1 473 . 1 1 63 63 ALA HB3 H 1 1.594 0.004 . 1 . . . . 2866 Ala HB3 . 16966 1 474 . 1 1 63 63 ALA C C 13 179.089 0.200 . 1 . . . . 2866 Ala C . 16966 1 475 . 1 1 63 63 ALA CA C 13 54.107 0.051 . 1 . . . . 2866 Ala CA . 16966 1 476 . 1 1 63 63 ALA CB C 13 20.321 0.197 . 1 . . . . 2866 Ala CB . 16966 1 477 . 1 1 63 63 ALA N N 15 116.796 0.062 . 1 . . . . 2866 Ala N . 16966 1 478 . 1 1 64 64 THR H H 1 7.712 0.006 . 1 . . . . 2867 Thr H . 16966 1 479 . 1 1 64 64 THR HA H 1 4.366 0.003 . 1 . . . . 2867 Thr HA . 16966 1 480 . 1 1 64 64 THR HB H 1 4.097 0.010 . 1 . . . . 2867 Thr HB . 16966 1 481 . 1 1 64 64 THR HG21 H 1 1.210 0.010 . 1 . . . . 2867 Thr HG21 . 16966 1 482 . 1 1 64 64 THR HG22 H 1 1.210 0.010 . 1 . . . . 2867 Thr HG22 . 16966 1 483 . 1 1 64 64 THR HG23 H 1 1.210 0.010 . 1 . . . . 2867 Thr HG23 . 16966 1 484 . 1 1 64 64 THR C C 13 176.192 0.200 . 1 . . . . 2867 Thr C . 16966 1 485 . 1 1 64 64 THR CA C 13 62.299 0.075 . 1 . . . . 2867 Thr CA . 16966 1 486 . 1 1 64 64 THR CB C 13 71.999 0.004 . 1 . . . . 2867 Thr CB . 16966 1 487 . 1 1 64 64 THR N N 15 102.363 0.084 . 1 . . . . 2867 Thr N . 16966 1 488 . 1 1 65 65 GLY H H 1 8.317 0.006 . 1 . . . . 2868 Gly H . 16966 1 489 . 1 1 65 65 GLY HA2 H 1 3.860 0.004 . 2 . . . . 2868 Gly HA2 . 16966 1 490 . 1 1 65 65 GLY HA3 H 1 4.153 0.009 . 2 . . . . 2868 Gly HA3 . 16966 1 491 . 1 1 65 65 GLY C C 13 174.446 0.200 . 1 . . . . 2868 Gly C . 16966 1 492 . 1 1 65 65 GLY CA C 13 45.886 0.129 . 1 . . . . 2868 Gly CA . 16966 1 493 . 1 1 65 65 GLY N N 15 110.928 0.054 . 1 . . . . 2868 Gly N . 16966 1 494 . 1 1 66 66 LEU H H 1 7.651 0.004 . 1 . . . . 2869 Leu H . 16966 1 495 . 1 1 66 66 LEU HA H 1 4.361 0.002 . 1 . . . . 2869 Leu HA . 16966 1 496 . 1 1 66 66 LEU HB2 H 1 1.431 0.010 . 2 . . . . 2869 Leu HB2 . 16966 1 497 . 1 1 66 66 LEU HB3 H 1 1.543 0.005 . 2 . . . . 2869 Leu HB3 . 16966 1 498 . 1 1 66 66 LEU HD11 H 1 0.821 0.007 . 1 . . . . 2869 Leu HD11 . 16966 1 499 . 1 1 66 66 LEU HD12 H 1 0.821 0.007 . 1 . . . . 2869 Leu HD12 . 16966 1 500 . 1 1 66 66 LEU HD13 H 1 0.821 0.007 . 1 . . . . 2869 Leu HD13 . 16966 1 501 . 1 1 66 66 LEU HG H 1 1.228 0.010 . 1 . . . . 2869 Leu HG . 16966 1 502 . 1 1 66 66 LEU C C 13 176.578 0.200 . 1 . . . . 2869 Leu C . 16966 1 503 . 1 1 66 66 LEU CA C 13 53.732 0.037 . 1 . . . . 2869 Leu CA . 16966 1 504 . 1 1 66 66 LEU CB C 13 43.855 0.125 . 1 . . . . 2869 Leu CB . 16966 1 505 . 1 1 66 66 LEU N N 15 119.922 0.044 . 1 . . . . 2869 Leu N . 16966 1 506 . 1 1 67 67 ALA H H 1 8.260 0.006 . 1 . . . . 2870 Ala H . 16966 1 507 . 1 1 67 67 ALA HA H 1 4.480 0.005 . 1 . . . . 2870 Ala HA . 16966 1 508 . 1 1 67 67 ALA HB1 H 1 1.308 0.009 . 1 . . . . 2870 Ala HB1 . 16966 1 509 . 1 1 67 67 ALA HB2 H 1 1.308 0.009 . 1 . . . . 2870 Ala HB2 . 16966 1 510 . 1 1 67 67 ALA HB3 H 1 1.308 0.009 . 1 . . . . 2870 Ala HB3 . 16966 1 511 . 1 1 67 67 ALA C C 13 177.633 0.200 . 1 . . . . 2870 Ala C . 16966 1 512 . 1 1 67 67 ALA CA C 13 51.295 0.102 . 1 . . . . 2870 Ala CA . 16966 1 513 . 1 1 67 67 ALA CB C 13 18.167 0.170 . 1 . . . . 2870 Ala CB . 16966 1 514 . 1 1 67 67 ALA N N 15 123.847 0.071 . 1 . . . . 2870 Ala N . 16966 1 515 . 1 1 68 68 LEU H H 1 8.964 0.008 . 1 . . . . 2871 Leu H . 16966 1 516 . 1 1 68 68 LEU HA H 1 5.011 0.010 . 1 . . . . 2871 Leu HA . 16966 1 517 . 1 1 68 68 LEU HB2 H 1 1.506 0.010 . 1 . . . . 2871 Leu HB2 . 16966 1 518 . 1 1 68 68 LEU CA C 13 51.372 0.018 . 1 . . . . 2871 Leu CA . 16966 1 519 . 1 1 68 68 LEU CB C 13 44.315 0.200 . 1 . . . . 2871 Leu CB . 16966 1 520 . 1 1 68 68 LEU N N 15 125.019 0.113 . 1 . . . . 2871 Leu N . 16966 1 521 . 1 1 69 69 PRO C C 13 177.325 0.200 . 1 . . . . 2872 Pro C . 16966 1 522 . 1 1 69 69 PRO CA C 13 62.863 0.025 . 1 . . . . 2872 Pro CA . 16966 1 523 . 1 1 69 69 PRO CB C 13 31.974 0.094 . 1 . . . . 2872 Pro CB . 16966 1 524 . 1 1 70 70 ALA H H 1 8.391 0.003 . 1 . . . . 2873 Ala H . 16966 1 525 . 1 1 70 70 ALA HA H 1 3.874 0.010 . 1 . . . . 2873 Ala HA . 16966 1 526 . 1 1 70 70 ALA HB1 H 1 1.510 0.019 . 1 . . . . 2873 Ala HB1 . 16966 1 527 . 1 1 70 70 ALA HB2 H 1 1.510 0.019 . 1 . . . . 2873 Ala HB2 . 16966 1 528 . 1 1 70 70 ALA HB3 H 1 1.510 0.019 . 1 . . . . 2873 Ala HB3 . 16966 1 529 . 1 1 70 70 ALA C C 13 179.568 0.200 . 1 . . . . 2873 Ala C . 16966 1 530 . 1 1 70 70 ALA CA C 13 55.324 0.060 . 1 . . . . 2873 Ala CA . 16966 1 531 . 1 1 70 70 ALA CB C 13 19.317 0.200 . 1 . . . . 2873 Ala CB . 16966 1 532 . 1 1 70 70 ALA N N 15 124.134 0.042 . 1 . . . . 2873 Ala N . 16966 1 533 . 1 1 71 71 THR H H 1 7.294 0.010 . 1 . . . . 2874 Thr H . 16966 1 534 . 1 1 71 71 THR HA H 1 4.821 0.013 . 1 . . . . 2874 Thr HA . 16966 1 535 . 1 1 71 71 THR HB H 1 4.226 0.010 . 1 . . . . 2874 Thr HB . 16966 1 536 . 1 1 71 71 THR C C 13 175.120 0.200 . 1 . . . . 2874 Thr C . 16966 1 537 . 1 1 71 71 THR CA C 13 61.190 0.141 . 1 . . . . 2874 Thr CA . 16966 1 538 . 1 1 71 71 THR CB C 13 68.253 0.200 . 1 . . . . 2874 Thr CB . 16966 1 539 . 1 1 71 71 THR N N 15 103.402 0.104 . 1 . . . . 2874 Thr N . 16966 1 540 . 1 1 72 72 LEU H H 1 7.393 0.010 . 1 . . . . 2875 Leu H . 16966 1 541 . 1 1 72 72 LEU HA H 1 3.941 0.009 . 1 . . . . 2875 Leu HA . 16966 1 542 . 1 1 72 72 LEU HB2 H 1 1.836 0.001 . 2 . . . . 2875 Leu HB2 . 16966 1 543 . 1 1 72 72 LEU HB3 H 1 2.050 0.010 . 2 . . . . 2875 Leu HB3 . 16966 1 544 . 1 1 72 72 LEU C C 13 177.706 0.200 . 1 . . . . 2875 Leu C . 16966 1 545 . 1 1 72 72 LEU CA C 13 59.543 0.080 . 1 . . . . 2875 Leu CA . 16966 1 546 . 1 1 72 72 LEU CB C 13 42.854 0.200 . 1 . . . . 2875 Leu CB . 16966 1 547 . 1 1 72 72 LEU N N 15 122.838 0.059 . 1 . . . . 2875 Leu N . 16966 1 548 . 1 1 73 73 VAL H H 1 7.962 0.016 . 1 . . . . 2876 Val H . 16966 1 549 . 1 1 73 73 VAL HA H 1 3.623 0.011 . 1 . . . . 2876 Val HA . 16966 1 550 . 1 1 73 73 VAL HB H 1 1.515 0.004 . 1 . . . . 2876 Val HB . 16966 1 551 . 1 1 73 73 VAL HG11 H 1 0.185 0.010 . 1 . . . . 2876 Val HG11 . 16966 1 552 . 1 1 73 73 VAL HG12 H 1 0.185 0.010 . 1 . . . . 2876 Val HG12 . 16966 1 553 . 1 1 73 73 VAL HG13 H 1 0.185 0.010 . 1 . . . . 2876 Val HG13 . 16966 1 554 . 1 1 73 73 VAL HG21 H 1 0.185 0.010 . 1 . . . . 2876 Val HG21 . 16966 1 555 . 1 1 73 73 VAL HG22 H 1 0.185 0.010 . 1 . . . . 2876 Val HG22 . 16966 1 556 . 1 1 73 73 VAL HG23 H 1 0.185 0.010 . 1 . . . . 2876 Val HG23 . 16966 1 557 . 1 1 73 73 VAL C C 13 175.618 0.200 . 1 . . . . 2876 Val C . 16966 1 558 . 1 1 73 73 VAL CA C 13 64.698 0.119 . 1 . . . . 2876 Val CA . 16966 1 559 . 1 1 73 73 VAL CB C 13 31.240 0.200 . 1 . . . . 2876 Val CB . 16966 1 560 . 1 1 73 73 VAL N N 15 110.718 0.106 . 1 . . . . 2876 Val N . 16966 1 561 . 1 1 74 74 PHE H H 1 7.243 0.014 . 1 . . . . 2877 Phe H . 16966 1 562 . 1 1 74 74 PHE HA H 1 4.533 0.009 . 1 . . . . 2877 Phe HA . 16966 1 563 . 1 1 74 74 PHE HB2 H 1 2.914 0.015 . 1 . . . . 2877 Phe HB2 . 16966 1 564 . 1 1 74 74 PHE C C 13 178.104 0.200 . 1 . . . . 2877 Phe C . 16966 1 565 . 1 1 74 74 PHE CA C 13 58.121 0.076 . 1 . . . . 2877 Phe CA . 16966 1 566 . 1 1 74 74 PHE CB C 13 38.740 0.087 . 1 . . . . 2877 Phe CB . 16966 1 567 . 1 1 74 74 PHE N N 15 114.627 0.049 . 1 . . . . 2877 Phe N . 16966 1 568 . 1 1 75 75 GLU H H 1 7.560 0.007 . 1 . . . . 2878 Glu H . 16966 1 569 . 1 1 75 75 GLU HA H 1 3.871 0.014 . 1 . . . . 2878 Glu HA . 16966 1 570 . 1 1 75 75 GLU HB2 H 1 1.434 0.019 . 1 . . . . 2878 Glu HB2 . 16966 1 571 . 1 1 75 75 GLU C C 13 176.490 0.200 . 1 . . . . 2878 Glu C . 16966 1 572 . 1 1 75 75 GLU CA C 13 57.704 0.069 . 1 . . . . 2878 Glu CA . 16966 1 573 . 1 1 75 75 GLU CB C 13 30.767 0.030 . 1 . . . . 2878 Glu CB . 16966 1 574 . 1 1 75 75 GLU N N 15 118.071 0.080 . 1 . . . . 2878 Glu N . 16966 1 575 . 1 1 76 76 HIS H H 1 7.040 0.011 . 1 . . . . 2879 His H . 16966 1 576 . 1 1 76 76 HIS HA H 1 4.747 0.006 . 1 . . . . 2879 His HA . 16966 1 577 . 1 1 76 76 HIS HB2 H 1 2.864 0.002 . 1 . . . . 2879 His HB2 . 16966 1 578 . 1 1 76 76 HIS CA C 13 52.740 0.019 . 1 . . . . 2879 His CA . 16966 1 579 . 1 1 76 76 HIS CB C 13 31.156 0.200 . 1 . . . . 2879 His CB . 16966 1 580 . 1 1 76 76 HIS N N 15 116.633 0.070 . 1 . . . . 2879 His N . 16966 1 581 . 1 1 77 77 PRO HA H 1 4.566 0.010 . 1 . . . . 2880 Pro HA . 16966 1 582 . 1 1 77 77 PRO HB2 H 1 1.570 0.010 . 2 . . . . 2880 Pro HB2 . 16966 1 583 . 1 1 77 77 PRO HB3 H 1 2.054 0.010 . 2 . . . . 2880 Pro HB3 . 16966 1 584 . 1 1 77 77 PRO C C 13 176.745 0.200 . 1 . . . . 2880 Pro C . 16966 1 585 . 1 1 77 77 PRO CA C 13 65.550 0.105 . 1 . . . . 2880 Pro CA . 16966 1 586 . 1 1 77 77 PRO CB C 13 30.948 0.056 . 1 . . . . 2880 Pro CB . 16966 1 587 . 1 1 78 78 THR H H 1 7.151 0.012 . 1 . . . . 2881 Thr H . 16966 1 588 . 1 1 78 78 THR HA H 1 4.271 0.006 . 1 . . . . 2881 Thr HA . 16966 1 589 . 1 1 78 78 THR HB H 1 3.631 0.005 . 1 . . . . 2881 Thr HB . 16966 1 590 . 1 1 78 78 THR HG21 H 1 0.773 0.015 . 1 . . . . 2881 Thr HG21 . 16966 1 591 . 1 1 78 78 THR HG22 H 1 0.773 0.015 . 1 . . . . 2881 Thr HG22 . 16966 1 592 . 1 1 78 78 THR HG23 H 1 0.773 0.015 . 1 . . . . 2881 Thr HG23 . 16966 1 593 . 1 1 78 78 THR C C 13 174.605 0.200 . 1 . . . . 2881 Thr C . 16966 1 594 . 1 1 78 78 THR CA C 13 59.411 0.096 . 1 . . . . 2881 Thr CA . 16966 1 595 . 1 1 78 78 THR CB C 13 73.407 0.112 . 1 . . . . 2881 Thr CB . 16966 1 596 . 1 1 78 78 THR N N 15 109.226 0.062 . 1 . . . . 2881 Thr N . 16966 1 597 . 1 1 79 79 VAL H H 1 9.883 0.006 . 1 . . . . 2882 Val H . 16966 1 598 . 1 1 79 79 VAL HA H 1 3.524 0.003 . 1 . . . . 2882 Val HA . 16966 1 599 . 1 1 79 79 VAL HB H 1 2.294 0.002 . 1 . . . . 2882 Val HB . 16966 1 600 . 1 1 79 79 VAL HG11 H 1 1.332 0.004 . 1 . . . . 2882 Val HG11 . 16966 1 601 . 1 1 79 79 VAL HG12 H 1 1.332 0.004 . 1 . . . . 2882 Val HG12 . 16966 1 602 . 1 1 79 79 VAL HG13 H 1 1.332 0.004 . 1 . . . . 2882 Val HG13 . 16966 1 603 . 1 1 79 79 VAL HG21 H 1 1.332 0.004 . 1 . . . . 2882 Val HG21 . 16966 1 604 . 1 1 79 79 VAL HG22 H 1 1.332 0.004 . 1 . . . . 2882 Val HG22 . 16966 1 605 . 1 1 79 79 VAL HG23 H 1 1.332 0.004 . 1 . . . . 2882 Val HG23 . 16966 1 606 . 1 1 79 79 VAL C C 13 177.334 0.200 . 1 . . . . 2882 Val C . 16966 1 607 . 1 1 79 79 VAL CA C 13 67.731 0.085 . 1 . . . . 2882 Val CA . 16966 1 608 . 1 1 79 79 VAL CB C 13 31.354 0.200 . 1 . . . . 2882 Val CB . 16966 1 609 . 1 1 79 79 VAL N N 15 122.929 0.108 . 1 . . . . 2882 Val N . 16966 1 610 . 1 1 80 80 ARG H H 1 8.134 0.006 . 1 . . . . 2883 Arg H . 16966 1 611 . 1 1 80 80 ARG HA H 1 3.759 0.011 . 1 . . . . 2883 Arg HA . 16966 1 612 . 1 1 80 80 ARG HB2 H 1 1.619 0.008 . 1 . . . . 2883 Arg HB2 . 16966 1 613 . 1 1 80 80 ARG HD2 H 1 3.759 0.010 . 1 . . . . 2883 Arg HD2 . 16966 1 614 . 1 1 80 80 ARG C C 13 179.527 0.200 . 1 . . . . 2883 Arg C . 16966 1 615 . 1 1 80 80 ARG CA C 13 59.898 0.080 . 1 . . . . 2883 Arg CA . 16966 1 616 . 1 1 80 80 ARG CB C 13 30.714 0.133 . 1 . . . . 2883 Arg CB . 16966 1 617 . 1 1 80 80 ARG N N 15 117.550 0.081 . 1 . . . . 2883 Arg N . 16966 1 618 . 1 1 81 81 ARG H H 1 8.142 0.016 . 1 . . . . 2884 Arg H . 16966 1 619 . 1 1 81 81 ARG HA H 1 4.099 0.004 . 1 . . . . 2884 Arg HA . 16966 1 620 . 1 1 81 81 ARG HB2 H 1 1.582 0.009 . 2 . . . . 2884 Arg HB2 . 16966 1 621 . 1 1 81 81 ARG HB3 H 1 1.703 0.011 . 2 . . . . 2884 Arg HB3 . 16966 1 622 . 1 1 81 81 ARG C C 13 180.363 0.200 . 1 . . . . 2884 Arg C . 16966 1 623 . 1 1 81 81 ARG CA C 13 58.837 0.051 . 1 . . . . 2884 Arg CA . 16966 1 624 . 1 1 81 81 ARG CB C 13 30.223 0.161 . 1 . . . . 2884 Arg CB . 16966 1 625 . 1 1 81 81 ARG N N 15 116.740 0.040 . 1 . . . . 2884 Arg N . 16966 1 626 . 1 1 82 82 LEU H H 1 8.940 0.007 . 1 . . . . 2885 Leu H . 16966 1 627 . 1 1 82 82 LEU HA H 1 4.071 0.007 . 1 . . . . 2885 Leu HA . 16966 1 628 . 1 1 82 82 LEU HB2 H 1 2.103 0.001 . 1 . . . . 2885 Leu HB2 . 16966 1 629 . 1 1 82 82 LEU C C 13 178.441 0.200 . 1 . . . . 2885 Leu C . 16966 1 630 . 1 1 82 82 LEU CA C 13 58.354 0.061 . 1 . . . . 2885 Leu CA . 16966 1 631 . 1 1 82 82 LEU CB C 13 41.397 0.108 . 1 . . . . 2885 Leu CB . 16966 1 632 . 1 1 82 82 LEU N N 15 123.276 0.046 . 1 . . . . 2885 Leu N . 16966 1 633 . 1 1 83 83 ALA H H 1 8.801 0.005 . 1 . . . . 2886 Ala H . 16966 1 634 . 1 1 83 83 ALA HA H 1 4.041 0.008 . 1 . . . . 2886 Ala HA . 16966 1 635 . 1 1 83 83 ALA HB1 H 1 1.541 0.004 . 1 . . . . 2886 Ala HB1 . 16966 1 636 . 1 1 83 83 ALA HB2 H 1 1.541 0.004 . 1 . . . . 2886 Ala HB2 . 16966 1 637 . 1 1 83 83 ALA HB3 H 1 1.541 0.004 . 1 . . . . 2886 Ala HB3 . 16966 1 638 . 1 1 83 83 ALA C C 13 180.513 0.200 . 1 . . . . 2886 Ala C . 16966 1 639 . 1 1 83 83 ALA CA C 13 55.644 0.061 . 1 . . . . 2886 Ala CA . 16966 1 640 . 1 1 83 83 ALA CB C 13 18.394 0.072 . 1 . . . . 2886 Ala CB . 16966 1 641 . 1 1 83 83 ALA N N 15 121.067 0.045 . 1 . . . . 2886 Ala N . 16966 1 642 . 1 1 84 84 ASP H H 1 8.227 0.007 . 1 . . . . 2887 Asp H . 16966 1 643 . 1 1 84 84 ASP HA H 1 4.377 0.009 . 1 . . . . 2887 Asp HA . 16966 1 644 . 1 1 84 84 ASP HB2 H 1 2.633 0.007 . 2 . . . . 2887 Asp HB2 . 16966 1 645 . 1 1 84 84 ASP HB3 H 1 2.834 0.007 . 2 . . . . 2887 Asp HB3 . 16966 1 646 . 1 1 84 84 ASP C C 13 176.760 0.200 . 1 . . . . 2887 Asp C . 16966 1 647 . 1 1 84 84 ASP CA C 13 57.089 0.063 . 1 . . . . 2887 Asp CA . 16966 1 648 . 1 1 84 84 ASP CB C 13 40.931 0.080 . 1 . . . . 2887 Asp CB . 16966 1 649 . 1 1 84 84 ASP N N 15 117.045 0.037 . 1 . . . . 2887 Asp N . 16966 1 650 . 1 1 85 85 HIS H H 1 7.931 0.008 . 1 . . . . 2888 His H . 16966 1 651 . 1 1 85 85 HIS HA H 1 4.083 0.004 . 1 . . . . 2888 His HA . 16966 1 652 . 1 1 85 85 HIS HB2 H 1 2.505 0.003 . 2 . . . . 2888 His HB2 . 16966 1 653 . 1 1 85 85 HIS HB3 H 1 2.839 0.009 . 2 . . . . 2888 His HB3 . 16966 1 654 . 1 1 85 85 HIS C C 13 179.019 0.200 . 1 . . . . 2888 His C . 16966 1 655 . 1 1 85 85 HIS CA C 13 60.109 0.060 . 1 . . . . 2888 His CA . 16966 1 656 . 1 1 85 85 HIS CB C 13 29.257 0.064 . 1 . . . . 2888 His CB . 16966 1 657 . 1 1 85 85 HIS N N 15 118.467 0.067 . 1 . . . . 2888 His N . 16966 1 658 . 1 1 86 86 ILE H H 1 8.314 0.004 . 1 . . . . 2889 Ile H . 16966 1 659 . 1 1 86 86 ILE HA H 1 3.276 0.006 . 1 . . . . 2889 Ile HA . 16966 1 660 . 1 1 86 86 ILE HB H 1 1.984 0.009 . 1 . . . . 2889 Ile HB . 16966 1 661 . 1 1 86 86 ILE HD11 H 1 1.189 0.001 . 1 . . . . 2889 Ile HD11 . 16966 1 662 . 1 1 86 86 ILE HD12 H 1 1.189 0.001 . 1 . . . . 2889 Ile HD12 . 16966 1 663 . 1 1 86 86 ILE HD13 H 1 1.189 0.001 . 1 . . . . 2889 Ile HD13 . 16966 1 664 . 1 1 86 86 ILE HG12 H 1 1.842 0.003 . 2 . . . . 2889 Ile HG12 . 16966 1 665 . 1 1 86 86 ILE HG13 H 1 1.978 0.001 . 2 . . . . 2889 Ile HG13 . 16966 1 666 . 1 1 86 86 ILE HG21 H 1 0.850 0.028 . 1 . . . . 2889 Ile HG21 . 16966 1 667 . 1 1 86 86 ILE HG22 H 1 0.850 0.028 . 1 . . . . 2889 Ile HG22 . 16966 1 668 . 1 1 86 86 ILE HG23 H 1 0.850 0.028 . 1 . . . . 2889 Ile HG23 . 16966 1 669 . 1 1 86 86 ILE C C 13 178.983 0.200 . 1 . . . . 2889 Ile C . 16966 1 670 . 1 1 86 86 ILE CA C 13 65.015 0.065 . 1 . . . . 2889 Ile CA . 16966 1 671 . 1 1 86 86 ILE CB C 13 37.175 0.113 . 1 . . . . 2889 Ile CB . 16966 1 672 . 1 1 86 86 ILE N N 15 117.668 0.134 . 1 . . . . 2889 Ile N . 16966 1 673 . 1 1 87 87 GLY H H 1 8.592 0.006 . 1 . . . . 2890 Gly H . 16966 1 674 . 1 1 87 87 GLY HA2 H 1 3.619 0.006 . 2 . . . . 2890 Gly HA2 . 16966 1 675 . 1 1 87 87 GLY HA3 H 1 3.952 0.007 . 2 . . . . 2890 Gly HA3 . 16966 1 676 . 1 1 87 87 GLY C C 13 176.918 0.200 . 1 . . . . 2890 Gly C . 16966 1 677 . 1 1 87 87 GLY CA C 13 47.498 0.112 . 1 . . . . 2890 Gly CA . 16966 1 678 . 1 1 87 87 GLY N N 15 105.626 0.046 . 1 . . . . 2890 Gly N . 16966 1 679 . 1 1 88 88 GLN H H 1 7.475 0.005 . 1 . . . . 2891 Gln H . 16966 1 680 . 1 1 88 88 GLN HA H 1 4.189 0.004 . 1 . . . . 2891 Gln HA . 16966 1 681 . 1 1 88 88 GLN HB2 H 1 2.082 0.015 . 1 . . . . 2891 Gln HB2 . 16966 1 682 . 1 1 88 88 GLN HG2 H 1 2.564 0.010 . 1 . . . . 2891 Gln HG2 . 16966 1 683 . 1 1 88 88 GLN HG3 H 1 2.564 0.010 . 1 . . . . 2891 Gln HG3 . 16966 1 684 . 1 1 88 88 GLN C C 13 177.486 0.200 . 1 . . . . 2891 Gln C . 16966 1 685 . 1 1 88 88 GLN CA C 13 57.098 0.114 . 1 . . . . 2891 Gln CA . 16966 1 686 . 1 1 88 88 GLN CB C 13 28.796 0.115 . 1 . . . . 2891 Gln CB . 16966 1 687 . 1 1 88 88 GLN N N 15 117.136 0.089 . 1 . . . . 2891 Gln N . 16966 1 688 . 1 1 89 89 GLN H H 1 7.678 0.006 . 1 . . . . 2892 Gln H . 16966 1 689 . 1 1 89 89 GLN HA H 1 4.309 0.005 . 1 . . . . 2892 Gln HA . 16966 1 690 . 1 1 89 89 GLN HB2 H 1 1.888 0.013 . 1 . . . . 2892 Gln HB2 . 16966 1 691 . 1 1 89 89 GLN HB3 H 1 1.888 0.013 . 1 . . . . 2892 Gln HB3 . 16966 1 692 . 1 1 89 89 GLN HG2 H 1 2.248 0.016 . 1 . . . . 2892 Gln HG2 . 16966 1 693 . 1 1 89 89 GLN HG3 H 1 2.248 0.016 . 1 . . . . 2892 Gln HG3 . 16966 1 694 . 1 1 89 89 GLN C C 13 176.023 0.200 . 1 . . . . 2892 Gln C . 16966 1 695 . 1 1 89 89 GLN CA C 13 54.838 0.028 . 1 . . . . 2892 Gln CA . 16966 1 696 . 1 1 89 89 GLN CB C 13 30.138 0.125 . 1 . . . . 2892 Gln CB . 16966 1 697 . 1 1 89 89 GLN N N 15 116.082 0.052 . 1 . . . . 2892 Gln N . 16966 1 698 . 1 1 90 90 LEU H H 1 6.966 0.005 . 1 . . . . 2893 Leu H . 16966 1 699 . 1 1 90 90 LEU HA H 1 4.120 0.001 . 1 . . . . 2893 Leu HA . 16966 1 700 . 1 1 90 90 LEU HB2 H 1 1.695 0.005 . 1 . . . . 2893 Leu HB2 . 16966 1 701 . 1 1 90 90 LEU HD11 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD11 . 16966 1 702 . 1 1 90 90 LEU HD12 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD12 . 16966 1 703 . 1 1 90 90 LEU HD13 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD13 . 16966 1 704 . 1 1 90 90 LEU HD21 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD21 . 16966 1 705 . 1 1 90 90 LEU HD22 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD22 . 16966 1 706 . 1 1 90 90 LEU HD23 H 1 0.790 0.010 . 1 . . . . 2893 Leu HD23 . 16966 1 707 . 1 1 90 90 LEU HG H 1 1.571 0.002 . 1 . . . . 2893 Leu HG . 16966 1 708 . 1 1 90 90 LEU CA C 13 56.644 0.002 . 1 . . . . 2893 Leu CA . 16966 1 709 . 1 1 90 90 LEU CB C 13 43.462 0.200 . 1 . . . . 2893 Leu CB . 16966 1 710 . 1 1 90 90 LEU N N 15 124.528 0.042 . 1 . . . . 2893 Leu N . 16966 1 stop_ save_