data_34812 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34812 _Entry.Title ; NMR solution structure of the heavy metal binding domain of P1B-ATPase LpCopA. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-26 _Entry.Accession_date 2023-04-26 _Entry.Last_release_date 2023-05-23 _Entry.Original_release_date 2023-05-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Nielsen T. J. . . 34812 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATPase . 34812 'METAL BINDING PROTEIN' . 34812 'SilB-like fold' . 34812 'metal binding' . 34812 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34812 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 314 34812 '15N chemical shifts' 74 34812 '1H chemical shifts' 425 34812 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 . . 2023-05-24 . original BMRB . 34812 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8OVL 'BMRB Entry Tracking System' 34812 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34812 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR solution structure of the heavy metal binding domain of P1B-ATPase LpCopA. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Nielsen J. T. . . 34812 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34812 _Assembly.ID 1 _Assembly.Name 'Copper-translocating P-type ATPase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34812 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34812 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKHDHHQGHTHSGKGHACHH EHNSPKTQQASSKMEGPIVY TCPMHPEIRQSAPGHCPLCG MALEPETVTVSEVVSPEYLD MRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9187.321 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'residues 1-35 and 71-83 are disordered and, hence, are not modeled in the coordinate file' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 34812 1 2 . LYS . 34812 1 3 . HIS . 34812 1 4 . ASP . 34812 1 5 . HIS . 34812 1 6 . HIS . 34812 1 7 . GLN . 34812 1 8 . GLY . 34812 1 9 . HIS . 34812 1 10 . THR . 34812 1 11 . HIS . 34812 1 12 . SER . 34812 1 13 . GLY . 34812 1 14 . LYS . 34812 1 15 . GLY . 34812 1 16 . HIS . 34812 1 17 . ALA . 34812 1 18 . CYS . 34812 1 19 . HIS . 34812 1 20 . HIS . 34812 1 21 . GLU . 34812 1 22 . HIS . 34812 1 23 . ASN . 34812 1 24 . SER . 34812 1 25 . PRO . 34812 1 26 . LYS . 34812 1 27 . THR . 34812 1 28 . GLN . 34812 1 29 . GLN . 34812 1 30 . ALA . 34812 1 31 . SER . 34812 1 32 . SER . 34812 1 33 . LYS . 34812 1 34 . MET . 34812 1 35 . GLU . 34812 1 36 . GLY . 34812 1 37 . PRO . 34812 1 38 . ILE . 34812 1 39 . VAL . 34812 1 40 . TYR . 34812 1 41 . THR . 34812 1 42 . CYS . 34812 1 43 . PRO . 34812 1 44 . MET . 34812 1 45 . HIS . 34812 1 46 . PRO . 34812 1 47 . GLU . 34812 1 48 . ILE . 34812 1 49 . ARG . 34812 1 50 . GLN . 34812 1 51 . SER . 34812 1 52 . ALA . 34812 1 53 . PRO . 34812 1 54 . GLY . 34812 1 55 . HIS . 34812 1 56 . CYS . 34812 1 57 . PRO . 34812 1 58 . LEU . 34812 1 59 . CYS . 34812 1 60 . GLY . 34812 1 61 . MET . 34812 1 62 . ALA . 34812 1 63 . LEU . 34812 1 64 . GLU . 34812 1 65 . PRO . 34812 1 66 . GLU . 34812 1 67 . THR . 34812 1 68 . VAL . 34812 1 69 . THR . 34812 1 70 . VAL . 34812 1 71 . SER . 34812 1 72 . GLU . 34812 1 73 . VAL . 34812 1 74 . VAL . 34812 1 75 . SER . 34812 1 76 . PRO . 34812 1 77 . GLU . 34812 1 78 . TYR . 34812 1 79 . LEU . 34812 1 80 . ASP . 34812 1 81 . MET . 34812 1 82 . ARG . 34812 1 83 . ARG . 34812 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 34812 1 . LYS 2 2 34812 1 . HIS 3 3 34812 1 . ASP 4 4 34812 1 . HIS 5 5 34812 1 . HIS 6 6 34812 1 . GLN 7 7 34812 1 . GLY 8 8 34812 1 . HIS 9 9 34812 1 . THR 10 10 34812 1 . HIS 11 11 34812 1 . SER 12 12 34812 1 . GLY 13 13 34812 1 . LYS 14 14 34812 1 . GLY 15 15 34812 1 . HIS 16 16 34812 1 . ALA 17 17 34812 1 . CYS 18 18 34812 1 . HIS 19 19 34812 1 . HIS 20 20 34812 1 . GLU 21 21 34812 1 . HIS 22 22 34812 1 . ASN 23 23 34812 1 . SER 24 24 34812 1 . PRO 25 25 34812 1 . LYS 26 26 34812 1 . THR 27 27 34812 1 . GLN 28 28 34812 1 . GLN 29 29 34812 1 . ALA 30 30 34812 1 . SER 31 31 34812 1 . SER 32 32 34812 1 . LYS 33 33 34812 1 . MET 34 34 34812 1 . GLU 35 35 34812 1 . GLY 36 36 34812 1 . PRO 37 37 34812 1 . ILE 38 38 34812 1 . VAL 39 39 34812 1 . TYR 40 40 34812 1 . THR 41 41 34812 1 . CYS 42 42 34812 1 . PRO 43 43 34812 1 . MET 44 44 34812 1 . HIS 45 45 34812 1 . PRO 46 46 34812 1 . GLU 47 47 34812 1 . ILE 48 48 34812 1 . ARG 49 49 34812 1 . GLN 50 50 34812 1 . SER 51 51 34812 1 . ALA 52 52 34812 1 . PRO 53 53 34812 1 . GLY 54 54 34812 1 . HIS 55 55 34812 1 . CYS 56 56 34812 1 . PRO 57 57 34812 1 . LEU 58 58 34812 1 . CYS 59 59 34812 1 . GLY 60 60 34812 1 . MET 61 61 34812 1 . ALA 62 62 34812 1 . LEU 63 63 34812 1 . GLU 64 64 34812 1 . PRO 65 65 34812 1 . GLU 66 66 34812 1 . THR 67 67 34812 1 . VAL 68 68 34812 1 . THR 69 69 34812 1 . VAL 70 70 34812 1 . SER 71 71 34812 1 . GLU 72 72 34812 1 . VAL 73 73 34812 1 . VAL 74 74 34812 1 . SER 75 75 34812 1 . PRO 76 76 34812 1 . GLU 77 77 34812 1 . TYR 78 78 34812 1 . LEU 79 79 34812 1 . ASP 80 80 34812 1 . MET 81 81 34812 1 . ARG 82 82 34812 1 . ARG 83 83 34812 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 34812 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 446 organism . 'Legionella pneumophila' 'Legionella pneumophila' . . Bacteria . Legionella pneumophila . . . . . . . . . . . copA1 . 34812 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 34812 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Yeast two-hybrid vector pC-ACT.1' . . 111295 . . . . . . . . . . . . 34812 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34812 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 100 mg/mL [U-100% 13C; U-100% 15N] Heavy metal binding domain (HMBD) of LpCopA, 50 mM 2-(N-morpholino)ethanesulfonic acid, 100 mM KCl, 2 mM TCEP (tris(2-carboxyethyl)phosphine), 90% H2O/10% D2O ; _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 'Heavy metal binding domain (HMBD) of LpCopA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . mg/mL . . . . 34812 1 2 '2-(N-morpholino)ethanesulfonic acid' 'natural abundance' . . . . . . 50 . . mM . . . . 34812 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34812 1 4 'TCEP (tris(2-carboxyethyl)phosphine)' 'natural abundance' . . . . . . 2 . . mM . . . . 34812 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34812 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 100 mg/mL [U-100% 13C; U-100% 15N] Heavy metal binding domain (HMBD) of LpCopA, 13 mM AgNO3, 50 mM 2-(N-morpholino)ethanesulfonic acid, 100 mM KCl, 2 mM TCEP (tris(2-carboxyethyl)phosphine), 90% H2O/10% D2O ; _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 'Heavy metal binding domain (HMBD) of LpCopA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . mg/mL . . . . 34812 2 2 '2-(N-morpholino)ethanesulfonic acid' 'natural abundance' . . . . . . 50 . . mM . . . . 34812 2 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34812 2 4 'TCEP (tris(2-carboxyethyl)phosphine)' 'natural abundance' . . . . . . 2 . . mM . . . . 34812 2 5 AgNO3 'natural abundance' . . . . . . 13 . . mM . . . . 34812 2 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 34812 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 34812 1 pH 6.0 . pH 34812 1 pressure 1 . atm 34812 1 temperature 298 . K 34812 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34812 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34812 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34812 1 'structure calculation' . 34812 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34812 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34812 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34812 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34812 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34812 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 34812 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 34812 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 13 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 14 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 15 '3D H(CCO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34812 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34812 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34812 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34812 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34812 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34812 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 34812 1 2 '2D 1H-13C HSQC' . . . 34812 1 3 '3D HNCO' . . . 34812 1 4 '3D HNCA' . . . 34812 1 5 '3D 1H-15N TOCSY' . . . 34812 1 6 '3D 1H-15N NOESY' . . . 34812 1 7 '3D HNCACB' . . . 34812 1 8 '3D 1H-13C NOESY' . . . 34812 1 9 '3D 1H-13C NOESY' . . . 34812 1 10 '3D 1H-15N NOESY' . . . 34812 1 11 '2D 1H-13C HSQC' . . . 34812 1 12 '2D 1H-15N HSQC' . . . 34812 1 13 '3D HNCO' . . . 34812 1 14 '3D H(CCO)NH' . . . 34812 1 15 '3D H(CCO)NH' . . . 34812 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 GLY HA2 H 1 3.90 0.030 . 1 . . . . A 1 GLY HA2 . 34812 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.91 0.030 . 1 . . . . A 1 GLY HA3 . 34812 1 3 . 1 . 1 1 1 GLY C C 13 170.73 0.143 . 1 . . . . A 1 GLY C . 34812 1 4 . 1 . 1 1 1 GLY CA C 13 43.25 0.160 . 1 . . . . A 1 GLY CA . 34812 1 5 . 1 . 1 2 2 LYS H H 1 8.81 0.020 . 1 . . . . A 2 LYS H . 34812 1 6 . 1 . 1 2 2 LYS HA H 1 4.24 0.025 . 1 . . . . A 2 LYS HA . 34812 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.70 0.027 . 1 . . . . A 2 LYS HB2 . 34812 1 8 . 1 . 1 2 2 LYS HG2 H 1 1.36 0.024 . 1 . . . . A 2 LYS HG2 . 34812 1 9 . 1 . 1 2 2 LYS HD2 H 1 1.68 0.026 . 1 . . . . A 2 LYS HD2 . 34812 1 10 . 1 . 1 2 2 LYS HE2 H 1 2.98 0.028 . 1 . . . . A 2 LYS HE2 . 34812 1 11 . 1 . 1 2 2 LYS C C 13 176.99 0.143 . 1 . . . . A 2 LYS C . 34812 1 12 . 1 . 1 2 2 LYS CA C 13 57.27 0.162 . 1 . . . . A 2 LYS CA . 34812 1 13 . 1 . 1 2 2 LYS CB C 13 33.11 0.160 . 1 . . . . A 2 LYS CB . 34812 1 14 . 1 . 1 2 2 LYS CG C 13 24.84 0.184 . 1 . . . . A 2 LYS CG . 34812 1 15 . 1 . 1 2 2 LYS CD C 13 29.26 0.189 . 1 . . . . A 2 LYS CD . 34812 1 16 . 1 . 1 2 2 LYS CE C 13 42.12 0.185 . 1 . . . . A 2 LYS CE . 34812 1 17 . 1 . 1 2 2 LYS N N 15 120.06 0.072 . 1 . . . . A 2 LYS N . 34812 1 18 . 1 . 1 3 3 HIS H H 1 8.90 0.020 . 1 . . . . A 3 HIS H . 34812 1 19 . 1 . 1 3 3 HIS HA H 1 4.82 0.035 . 1 . . . . A 3 HIS HA . 34812 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.18 0.046 . 1 . . . . A 3 HIS HB2 . 34812 1 21 . 1 . 1 3 3 HIS C C 13 174.09 0.143 . 1 . . . . A 3 HIS C . 34812 1 22 . 1 . 1 3 3 HIS CA C 13 54.56 0.255 . 1 . . . . A 3 HIS CA . 34812 1 23 . 1 . 1 3 3 HIS CB C 13 28.76 0.187 . 1 . . . . A 3 HIS CB . 34812 1 24 . 1 . 1 3 3 HIS N N 15 118.44 0.071 . 1 . . . . A 3 HIS N . 34812 1 25 . 1 . 1 4 4 ASP H H 1 8.27 0.020 . 1 . . . . A 4 ASP H . 34812 1 26 . 1 . 1 4 4 ASP HA H 1 4.58 0.025 . 1 . . . . A 4 ASP HA . 34812 1 27 . 1 . 1 4 4 ASP HB2 H 1 2.65 0.024 . 1 . . . . A 4 ASP HB2 . 34812 1 28 . 1 . 1 4 4 ASP C C 13 175.97 0.143 . 1 . . . . A 4 ASP C . 34812 1 29 . 1 . 1 4 4 ASP CA C 13 54.41 0.165 . 1 . . . . A 4 ASP CA . 34812 1 30 . 1 . 1 4 4 ASP CB C 13 40.90 0.159 . 1 . . . . A 4 ASP CB . 34812 1 31 . 1 . 1 4 4 ASP N N 15 120.48 0.072 . 1 . . . . A 4 ASP N . 34812 1 32 . 1 . 1 5 5 HIS H H 1 8.78 0.020 . 1 . . . . A 5 HIS H . 34812 1 33 . 1 . 1 5 5 HIS HA H 1 4.74 0.031 . 1 . . . . A 5 HIS HA . 34812 1 34 . 1 . 1 5 5 HIS HB2 H 1 3.22 0.033 . 1 . . . . A 5 HIS HB2 . 34812 1 35 . 1 . 1 5 5 HIS C C 13 174.42 0.143 . 1 . . . . A 5 HIS C . 34812 1 36 . 1 . 1 5 5 HIS CA C 13 55.12 0.185 . 1 . . . . A 5 HIS CA . 34812 1 37 . 1 . 1 5 5 HIS CB C 13 28.72 0.187 . 1 . . . . A 5 HIS CB . 34812 1 38 . 1 . 1 5 5 HIS N N 15 118.90 0.072 . 1 . . . . A 5 HIS N . 34812 1 39 . 1 . 1 6 6 HIS H H 1 8.80 0.020 . 1 . . . . A 6 HIS H . 34812 1 40 . 1 . 1 6 6 HIS HA H 1 4.71 0.035 . 1 . . . . A 6 HIS HA . 34812 1 41 . 1 . 1 6 6 HIS HB2 H 1 3.22 0.034 . 1 . . . . A 6 HIS HB2 . 34812 1 42 . 1 . 1 6 6 HIS C C 13 174.39 0.143 . 1 . . . . A 6 HIS C . 34812 1 43 . 1 . 1 6 6 HIS CA C 13 55.72 0.194 . 1 . . . . A 6 HIS CA . 34812 1 44 . 1 . 1 6 6 HIS CB C 13 28.86 0.189 . 1 . . . . A 6 HIS CB . 34812 1 45 . 1 . 1 6 6 HIS N N 15 120.09 0.072 . 1 . . . . A 6 HIS N . 34812 1 46 . 1 . 1 7 7 GLN H H 1 8.74 0.020 . 1 . . . . A 7 GLN H . 34812 1 47 . 1 . 1 7 7 GLN HA H 1 4.36 0.031 . 1 . . . . A 7 GLN HA . 34812 1 48 . 1 . 1 7 7 GLN HB2 H 1 2.06 0.032 . 1 . . . . A 7 GLN HB2 . 34812 1 49 . 1 . 1 7 7 GLN HG2 H 1 2.39 0.029 . 1 . . . . A 7 GLN HG2 . 34812 1 50 . 1 . 1 7 7 GLN C C 13 176.38 0.143 . 1 . . . . A 7 GLN C . 34812 1 51 . 1 . 1 7 7 GLN CA C 13 56.02 0.182 . 1 . . . . A 7 GLN CA . 34812 1 52 . 1 . 1 7 7 GLN CB C 13 29.53 0.213 . 1 . . . . A 7 GLN CB . 34812 1 53 . 1 . 1 7 7 GLN CG C 13 33.72 0.202 . 1 . . . . A 7 GLN CG . 34812 1 54 . 1 . 1 7 7 GLN N N 15 122.29 0.072 . 1 . . . . A 7 GLN N . 34812 1 55 . 1 . 1 8 8 GLY H H 1 8.68 0.020 . 1 . . . . A 8 GLY H . 34812 1 56 . 1 . 1 8 8 GLY HA2 H 1 3.97 0.042 . 1 . . . . A 8 GLY HA2 . 34812 1 57 . 1 . 1 8 8 GLY HA3 H 1 4.01 0.046 . 1 . . . . A 8 GLY HA3 . 34812 1 58 . 1 . 1 8 8 GLY C C 13 173.82 0.143 . 1 . . . . A 8 GLY C . 34812 1 59 . 1 . 1 8 8 GLY CA C 13 45.26 0.187 . 1 . . . . A 8 GLY CA . 34812 1 60 . 1 . 1 8 8 GLY N N 15 110.59 0.072 . 1 . . . . A 8 GLY N . 34812 1 61 . 1 . 1 9 9 HIS H H 1 8.68 0.020 . 1 . . . . A 9 HIS H . 34812 1 62 . 1 . 1 9 9 HIS HA H 1 4.85 0.037 . 1 . . . . A 9 HIS HA . 34812 1 63 . 1 . 1 9 9 HIS HB2 H 1 3.23 0.035 . 1 . . . . A 9 HIS HB2 . 34812 1 64 . 1 . 1 9 9 HIS C C 13 174.92 0.143 . 1 . . . . A 9 HIS C . 34812 1 65 . 1 . 1 9 9 HIS CA C 13 55.13 0.222 . 1 . . . . A 9 HIS CA . 34812 1 66 . 1 . 1 9 9 HIS CB C 13 29.27 0.187 . 1 . . . . A 9 HIS CB . 34812 1 67 . 1 . 1 9 9 HIS N N 15 117.94 0.072 . 1 . . . . A 9 HIS N . 34812 1 68 . 1 . 1 10 10 THR H H 1 8.44 0.020 . 1 . . . . A 10 THR H . 34812 1 69 . 1 . 1 10 10 THR HA H 1 4.34 0.034 . 1 . . . . A 10 THR HA . 34812 1 70 . 1 . 1 10 10 THR HB H 1 4.26 0.042 . 1 . . . . A 10 THR HB . 34812 1 71 . 1 . 1 10 10 THR HG21 H 1 1.19 0.026 . 1 . . . . A 10 THR HG21 . 34812 1 72 . 1 . 1 10 10 THR HG22 H 1 1.19 0.026 . 1 . . . . A 10 THR HG22 . 34812 1 73 . 1 . 1 10 10 THR HG23 H 1 1.19 0.026 . 1 . . . . A 10 THR HG23 . 34812 1 74 . 1 . 1 10 10 THR C C 13 174.47 0.143 . 1 . . . . A 10 THR C . 34812 1 75 . 1 . 1 10 10 THR CA C 13 62.25 0.167 . 1 . . . . A 10 THR CA . 34812 1 76 . 1 . 1 10 10 THR CB C 13 70.07 0.167 . 1 . . . . A 10 THR CB . 34812 1 77 . 1 . 1 10 10 THR CG2 C 13 21.72 0.195 . 1 . . . . A 10 THR CG2 . 34812 1 78 . 1 . 1 10 10 THR N N 15 115.53 0.072 . 1 . . . . A 10 THR N . 34812 1 79 . 1 . 1 11 11 HIS H H 1 8.90 0.020 . 1 . . . . A 11 HIS H . 34812 1 80 . 1 . 1 11 11 HIS HA H 1 4.82 0.029 . 1 . . . . A 11 HIS HA . 34812 1 81 . 1 . 1 11 11 HIS HB2 H 1 3.26 0.027 . 1 . . . . A 11 HIS HB2 . 34812 1 82 . 1 . 1 11 11 HIS C C 13 174.45 0.143 . 1 . . . . A 11 HIS C . 34812 1 83 . 1 . 1 11 11 HIS CA C 13 55.23 0.198 . 1 . . . . A 11 HIS CA . 34812 1 84 . 1 . 1 11 11 HIS CB C 13 29.14 0.170 . 1 . . . . A 11 HIS CB . 34812 1 85 . 1 . 1 11 11 HIS N N 15 120.93 0.072 . 1 . . . . A 11 HIS N . 34812 1 86 . 1 . 1 12 12 SER H H 1 8.63 0.020 . 1 . . . . A 12 SER H . 34812 1 87 . 1 . 1 12 12 SER HA H 1 4.52 0.030 . 1 . . . . A 12 SER HA . 34812 1 88 . 1 . 1 12 12 SER HB2 H 1 3.88 0.034 . 1 . . . . A 12 SER HB2 . 34812 1 89 . 1 . 1 12 12 SER C C 13 175.02 0.143 . 1 . . . . A 12 SER C . 34812 1 90 . 1 . 1 12 12 SER CA C 13 58.50 0.171 . 1 . . . . A 12 SER CA . 34812 1 91 . 1 . 1 12 12 SER CB C 13 64.40 0.195 . 1 . . . . A 12 SER CB . 34812 1 92 . 1 . 1 12 12 SER N N 15 117.78 0.072 . 1 . . . . A 12 SER N . 34812 1 93 . 1 . 1 13 13 GLY H H 1 8.71 0.020 . 1 . . . . A 13 GLY H . 34812 1 94 . 1 . 1 13 13 GLY HA2 H 1 4.04 0.041 . 1 . . . . A 13 GLY HA2 . 34812 1 95 . 1 . 1 13 13 GLY HA3 H 1 4.07 0.042 . 1 . . . . A 13 GLY HA3 . 34812 1 96 . 1 . 1 13 13 GLY C C 13 174.20 0.143 . 1 . . . . A 13 GLY C . 34812 1 97 . 1 . 1 13 13 GLY CA C 13 45.23 0.187 . 1 . . . . A 13 GLY CA . 34812 1 98 . 1 . 1 13 13 GLY N N 15 111.11 0.072 . 1 . . . . A 13 GLY N . 34812 1 99 . 1 . 1 14 14 LYS H H 1 8.48 0.020 . 1 . . . . A 14 LYS H . 34812 1 100 . 1 . 1 14 14 LYS HA H 1 4.36 0.027 . 1 . . . . A 14 LYS HA . 34812 1 101 . 1 . 1 14 14 LYS HB2 H 1 1.82 0.026 . 1 . . . . A 14 LYS HB2 . 34812 1 102 . 1 . 1 14 14 LYS HG2 H 1 1.46 0.027 . 1 . . . . A 14 LYS HG2 . 34812 1 103 . 1 . 1 14 14 LYS HD2 H 1 1.73 0.046 . 1 . . . . A 14 LYS HD2 . 34812 1 104 . 1 . 1 14 14 LYS HE2 H 1 3.00 0.028 . 1 . . . . A 14 LYS HE2 . 34812 1 105 . 1 . 1 14 14 LYS C C 13 177.52 0.143 . 1 . . . . A 14 LYS C . 34812 1 106 . 1 . 1 14 14 LYS CA C 13 56.55 0.170 . 1 . . . . A 14 LYS CA . 34812 1 107 . 1 . 1 14 14 LYS CB C 13 33.17 0.164 . 1 . . . . A 14 LYS CB . 34812 1 108 . 1 . 1 14 14 LYS CG C 13 24.83 0.186 . 1 . . . . A 14 LYS CG . 34812 1 109 . 1 . 1 14 14 LYS CD C 13 29.25 0.191 . 1 . . . . A 14 LYS CD . 34812 1 110 . 1 . 1 14 14 LYS CE C 13 42.16 0.187 . 1 . . . . A 14 LYS CE . 34812 1 111 . 1 . 1 14 14 LYS N N 15 120.74 0.072 . 1 . . . . A 14 LYS N . 34812 1 112 . 1 . 1 15 15 GLY H H 1 8.66 0.020 . 1 . . . . A 15 GLY H . 34812 1 113 . 1 . 1 15 15 GLY HA2 H 1 3.93 0.042 . 1 . . . . A 15 GLY HA2 . 34812 1 114 . 1 . 1 15 15 GLY HA3 H 1 3.96 0.047 . 1 . . . . A 15 GLY HA3 . 34812 1 115 . 1 . 1 15 15 GLY C C 13 173.96 0.143 . 1 . . . . A 15 GLY C . 34812 1 116 . 1 . 1 15 15 GLY CA C 13 45.27 0.188 . 1 . . . . A 15 GLY CA . 34812 1 117 . 1 . 1 15 15 GLY N N 15 109.97 0.072 . 1 . . . . A 15 GLY N . 34812 1 118 . 1 . 1 16 16 HIS H H 1 8.54 0.020 . 1 . . . . A 16 HIS H . 34812 1 119 . 1 . 1 16 16 HIS HA H 1 4.76 0.031 . 1 . . . . A 16 HIS HA . 34812 1 120 . 1 . 1 16 16 HIS HB2 H 1 3.23 0.033 . 1 . . . . A 16 HIS HB2 . 34812 1 121 . 1 . 1 16 16 HIS C C 13 174.26 0.143 . 1 . . . . A 16 HIS C . 34812 1 122 . 1 . 1 16 16 HIS CA C 13 55.05 0.219 . 1 . . . . A 16 HIS CA . 34812 1 123 . 1 . 1 16 16 HIS CB C 13 29.29 0.187 . 1 . . . . A 16 HIS CB . 34812 1 124 . 1 . 1 16 16 HIS N N 15 117.89 0.072 . 1 . . . . A 16 HIS N . 34812 1 125 . 1 . 1 17 17 ALA H H 1 8.61 0.020 . 1 . . . . A 17 ALA H . 34812 1 126 . 1 . 1 17 17 ALA HA H 1 4.36 0.026 . 1 . . . . A 17 ALA HA . 34812 1 127 . 1 . 1 17 17 ALA HB1 H 1 1.37 0.025 . 1 . . . . A 17 ALA HB1 . 34812 1 128 . 1 . 1 17 17 ALA HB2 H 1 1.37 0.025 . 1 . . . . A 17 ALA HB2 . 34812 1 129 . 1 . 1 17 17 ALA HB3 H 1 1.37 0.025 . 1 . . . . A 17 ALA HB3 . 34812 1 130 . 1 . 1 17 17 ALA C C 13 177.63 0.143 . 1 . . . . A 17 ALA C . 34812 1 131 . 1 . 1 17 17 ALA CA C 13 52.43 0.172 . 1 . . . . A 17 ALA CA . 34812 1 132 . 1 . 1 17 17 ALA CB C 13 19.22 0.181 . 1 . . . . A 17 ALA CB . 34812 1 133 . 1 . 1 17 17 ALA N N 15 125.43 0.072 . 1 . . . . A 17 ALA N . 34812 1 134 . 1 . 1 18 18 CYS H H 1 8.59 0.020 . 1 . . . . A 18 CYS H . 34812 1 135 . 1 . 1 18 18 CYS HA H 1 4.47 0.025 . 1 . . . . A 18 CYS HA . 34812 1 136 . 1 . 1 18 18 CYS HB2 H 1 2.87 0.025 . 1 . . . . A 18 CYS HB2 . 34812 1 137 . 1 . 1 18 18 CYS C C 13 174.38 0.143 . 1 . . . . A 18 CYS C . 34812 1 138 . 1 . 1 18 18 CYS CA C 13 58.64 0.202 . 1 . . . . A 18 CYS CA . 34812 1 139 . 1 . 1 18 18 CYS CB C 13 28.21 0.169 . 1 . . . . A 18 CYS CB . 34812 1 140 . 1 . 1 18 18 CYS N N 15 119.26 0.072 . 1 . . . . A 18 CYS N . 34812 1 141 . 1 . 1 19 19 HIS H H 1 8.84 0.020 . 1 . . . . A 19 HIS H . 34812 1 142 . 1 . 1 19 19 HIS HA H 1 4.74 0.032 . 1 . . . . A 19 HIS HA . 34812 1 143 . 1 . 1 19 19 HIS HB2 H 1 3.22 0.034 . 1 . . . . A 19 HIS HB2 . 34812 1 144 . 1 . 1 19 19 HIS C C 13 174.05 0.143 . 1 . . . . A 19 HIS C . 34812 1 145 . 1 . 1 19 19 HIS CA C 13 55.29 0.199 . 1 . . . . A 19 HIS CA . 34812 1 146 . 1 . 1 19 19 HIS CB C 13 28.99 0.188 . 1 . . . . A 19 HIS CB . 34812 1 147 . 1 . 1 19 19 HIS N N 15 121.48 0.072 . 1 . . . . A 19 HIS N . 34812 1 148 . 1 . 1 20 20 HIS H H 1 8.77 0.020 . 1 . . . . A 20 HIS H . 34812 1 149 . 1 . 1 20 20 HIS HA H 1 4.75 0.035 . 1 . . . . A 20 HIS HA . 34812 1 150 . 1 . 1 20 20 HIS HB2 H 1 3.19 0.036 . 1 . . . . A 20 HIS HB2 . 34812 1 151 . 1 . 1 20 20 HIS C C 13 174.12 0.143 . 1 . . . . A 20 HIS C . 34812 1 152 . 1 . 1 20 20 HIS CA C 13 55.09 0.262 . 1 . . . . A 20 HIS CA . 34812 1 153 . 1 . 1 20 20 HIS CB C 13 29.26 0.188 . 1 . . . . A 20 HIS CB . 34812 1 154 . 1 . 1 20 20 HIS N N 15 120.86 0.072 . 1 . . . . A 20 HIS N . 34812 1 155 . 1 . 1 21 21 GLU H H 1 8.80 0.020 . 1 . . . . A 21 GLU H . 34812 1 156 . 1 . 1 21 21 GLU HA H 1 4.31 0.031 . 1 . . . . A 21 GLU HA . 34812 1 157 . 1 . 1 21 21 GLU HB2 H 1 1.97 0.031 . 1 . . . . A 21 GLU HB2 . 34812 1 158 . 1 . 1 21 21 GLU HG2 H 1 2.36 0.031 . 1 . . . . A 21 GLU HG2 . 34812 1 159 . 1 . 1 21 21 GLU C C 13 176.11 0.143 . 1 . . . . A 21 GLU C . 34812 1 160 . 1 . 1 21 21 GLU CA C 13 56.19 0.187 . 1 . . . . A 21 GLU CA . 34812 1 161 . 1 . 1 21 21 GLU CB C 13 29.73 0.195 . 1 . . . . A 21 GLU CB . 34812 1 162 . 1 . 1 21 21 GLU CG C 13 34.18 0.287 . 1 . . . . A 21 GLU CG . 34812 1 163 . 1 . 1 21 21 GLU N N 15 122.42 0.072 . 1 . . . . A 21 GLU N . 34812 1 164 . 1 . 1 22 22 HIS H H 1 8.90 0.020 . 1 . . . . A 22 HIS H . 34812 1 165 . 1 . 1 22 22 HIS HA H 1 4.75 0.031 . 1 . . . . A 22 HIS HA . 34812 1 166 . 1 . 1 22 22 HIS HB2 H 1 3.24 0.032 . 1 . . . . A 22 HIS HB2 . 34812 1 167 . 1 . 1 22 22 HIS C C 13 174.10 0.143 . 1 . . . . A 22 HIS C . 34812 1 168 . 1 . 1 22 22 HIS CA C 13 55.59 0.304 . 1 . . . . A 22 HIS CA . 34812 1 169 . 1 . 1 22 22 HIS CB C 13 29.16 0.187 . 1 . . . . A 22 HIS CB . 34812 1 170 . 1 . 1 22 22 HIS N N 15 119.85 0.072 . 1 . . . . A 22 HIS N . 34812 1 171 . 1 . 1 23 23 ASN H H 1 8.74 0.020 . 1 . . . . A 23 ASN H . 34812 1 172 . 1 . 1 23 23 ASN HA H 1 4.79 0.029 . 1 . . . . A 23 ASN HA . 34812 1 173 . 1 . 1 23 23 ASN HB2 H 1 2.77 0.025 . 1 . . . . A 23 ASN HB2 . 34812 1 174 . 1 . 1 23 23 ASN C C 13 174.94 0.143 . 1 . . . . A 23 ASN C . 34812 1 175 . 1 . 1 23 23 ASN CA C 13 53.46 0.193 . 1 . . . . A 23 ASN CA . 34812 1 176 . 1 . 1 23 23 ASN CB C 13 39.17 0.160 . 1 . . . . A 23 ASN CB . 34812 1 177 . 1 . 1 23 23 ASN N N 15 120.79 0.072 . 1 . . . . A 23 ASN N . 34812 1 178 . 1 . 1 24 24 SER H H 1 8.63 0.020 . 1 . . . . A 24 SER H . 34812 1 179 . 1 . 1 24 24 SER HA H 1 4.80 0.030 . 1 . . . . A 24 SER HA . 34812 1 180 . 1 . 1 24 24 SER HB2 H 1 3.87 0.036 . 1 . . . . A 24 SER HB2 . 34812 1 181 . 1 . 1 24 24 SER CA C 13 56.64 0.192 . 1 . . . . A 24 SER CA . 34812 1 182 . 1 . 1 24 24 SER CB C 13 63.27 0.192 . 1 . . . . A 24 SER CB . 34812 1 183 . 1 . 1 24 24 SER N N 15 118.13 0.072 . 1 . . . . A 24 SER N . 34812 1 184 . 1 . 1 25 25 PRO HA H 1 4.47 0.037 . 1 . . . . A 25 PRO HA . 34812 1 185 . 1 . 1 25 25 PRO HB2 H 1 2.32 0.040 . 1 . . . . A 25 PRO HB2 . 34812 1 186 . 1 . 1 25 25 PRO HG2 H 1 1.99 0.038 . 1 . . . . A 25 PRO HG2 . 34812 1 187 . 1 . 1 25 25 PRO HD2 H 1 3.78 0.049 . 1 . . . . A 25 PRO HD2 . 34812 1 188 . 1 . 1 25 25 PRO C C 13 177.10 0.143 . 1 . . . . A 25 PRO C . 34812 1 189 . 1 . 1 25 25 PRO CA C 13 63.28 0.181 . 1 . . . . A 25 PRO CA . 34812 1 190 . 1 . 1 25 25 PRO CB C 13 32.23 0.183 . 1 . . . . A 25 PRO CB . 34812 1 191 . 1 . 1 25 25 PRO CG C 13 27.43 0.209 . 1 . . . . A 25 PRO CG . 34812 1 192 . 1 . 1 25 25 PRO CD C 13 50.70 0.313 . 1 . . . . A 25 PRO CD . 34812 1 193 . 1 . 1 26 26 LYS H H 1 8.64 0.020 . 1 . . . . A 26 LYS H . 34812 1 194 . 1 . 1 26 26 LYS HA H 1 4.37 0.028 . 1 . . . . A 26 LYS HA . 34812 1 195 . 1 . 1 26 26 LYS HB2 H 1 1.83 0.026 . 1 . . . . A 26 LYS HB2 . 34812 1 196 . 1 . 1 26 26 LYS HG2 H 1 1.47 0.027 . 1 . . . . A 26 LYS HG2 . 34812 1 197 . 1 . 1 26 26 LYS HD2 H 1 1.73 0.047 . 1 . . . . A 26 LYS HD2 . 34812 1 198 . 1 . 1 26 26 LYS HE2 H 1 3.01 0.028 . 1 . . . . A 26 LYS HE2 . 34812 1 199 . 1 . 1 26 26 LYS C C 13 177.17 0.143 . 1 . . . . A 26 LYS C . 34812 1 200 . 1 . 1 26 26 LYS CA C 13 56.63 0.172 . 1 . . . . A 26 LYS CA . 34812 1 201 . 1 . 1 26 26 LYS CB C 13 32.84 0.214 . 1 . . . . A 26 LYS CB . 34812 1 202 . 1 . 1 26 26 LYS CG C 13 24.87 0.185 . 1 . . . . A 26 LYS CG . 34812 1 203 . 1 . 1 26 26 LYS CD C 13 29.25 0.191 . 1 . . . . A 26 LYS CD . 34812 1 204 . 1 . 1 26 26 LYS CE C 13 42.19 0.187 . 1 . . . . A 26 LYS CE . 34812 1 205 . 1 . 1 26 26 LYS N N 15 121.68 0.072 . 1 . . . . A 26 LYS N . 34812 1 206 . 1 . 1 27 27 THR H H 1 8.30 0.020 . 1 . . . . A 27 THR H . 34812 1 207 . 1 . 1 27 27 THR HA H 1 4.33 0.029 . 1 . . . . A 27 THR HA . 34812 1 208 . 1 . 1 27 27 THR HB H 1 4.26 0.036 . 1 . . . . A 27 THR HB . 34812 1 209 . 1 . 1 27 27 THR HG21 H 1 1.20 0.025 . 1 . . . . A 27 THR HG21 . 34812 1 210 . 1 . 1 27 27 THR HG22 H 1 1.20 0.025 . 1 . . . . A 27 THR HG22 . 34812 1 211 . 1 . 1 27 27 THR HG23 H 1 1.20 0.025 . 1 . . . . A 27 THR HG23 . 34812 1 212 . 1 . 1 27 27 THR C C 13 174.58 0.143 . 1 . . . . A 27 THR C . 34812 1 213 . 1 . 1 27 27 THR CA C 13 62.15 0.161 . 1 . . . . A 27 THR CA . 34812 1 214 . 1 . 1 27 27 THR CB C 13 70.04 0.163 . 1 . . . . A 27 THR CB . 34812 1 215 . 1 . 1 27 27 THR CG2 C 13 21.75 0.190 . 1 . . . . A 27 THR CG2 . 34812 1 216 . 1 . 1 27 27 THR N N 15 115.61 0.072 . 1 . . . . A 27 THR N . 34812 1 217 . 1 . 1 28 28 GLN H H 1 8.63 0.020 . 1 . . . . A 28 GLN H . 34812 1 218 . 1 . 1 28 28 GLN HA H 1 4.37 0.031 . 1 . . . . A 28 GLN HA . 34812 1 219 . 1 . 1 28 28 GLN HB2 H 1 2.07 0.029 . 1 . . . . A 28 GLN HB2 . 34812 1 220 . 1 . 1 28 28 GLN HG2 H 1 2.39 0.031 . 1 . . . . A 28 GLN HG2 . 34812 1 221 . 1 . 1 28 28 GLN C C 13 176.01 0.143 . 1 . . . . A 28 GLN C . 34812 1 222 . 1 . 1 28 28 GLN CA C 13 55.97 0.179 . 1 . . . . A 28 GLN CA . 34812 1 223 . 1 . 1 28 28 GLN CB C 13 29.59 0.199 . 1 . . . . A 28 GLN CB . 34812 1 224 . 1 . 1 28 28 GLN CG C 13 33.74 0.210 . 1 . . . . A 28 GLN CG . 34812 1 225 . 1 . 1 28 28 GLN N N 15 122.94 0.072 . 1 . . . . A 28 GLN N . 34812 1 226 . 1 . 1 29 29 GLN H H 1 8.66 0.020 . 1 . . . . A 29 GLN H . 34812 1 227 . 1 . 1 29 29 GLN HA H 1 4.86 0.084 . 1 . . . . A 29 GLN HA . 34812 1 228 . 1 . 1 29 29 GLN HB2 H 1 2.07 0.035 . 1 . . . . A 29 GLN HB2 . 34812 1 229 . 1 . 1 29 29 GLN HG2 H 1 2.40 0.043 . 1 . . . . A 29 GLN HG2 . 34812 1 230 . 1 . 1 29 29 GLN C C 13 176.00 0.143 . 1 . . . . A 29 GLN C . 34812 1 231 . 1 . 1 29 29 GLN CA C 13 56.01 0.188 . 1 . . . . A 29 GLN CA . 34812 1 232 . 1 . 1 29 29 GLN CB C 13 29.55 0.171 . 1 . . . . A 29 GLN CB . 34812 1 233 . 1 . 1 29 29 GLN CG C 13 33.74 0.244 . 1 . . . . A 29 GLN CG . 34812 1 234 . 1 . 1 29 29 GLN N N 15 122.49 0.072 . 1 . . . . A 29 GLN N . 34812 1 235 . 1 . 1 30 30 ALA H H 1 8.67 0.020 . 1 . . . . A 30 ALA H . 34812 1 236 . 1 . 1 30 30 ALA HA H 1 4.36 0.026 . 1 . . . . A 30 ALA HA . 34812 1 237 . 1 . 1 30 30 ALA HB1 H 1 1.41 0.026 . 1 . . . . A 30 ALA HB1 . 34812 1 238 . 1 . 1 30 30 ALA HB2 H 1 1.41 0.026 . 1 . . . . A 30 ALA HB2 . 34812 1 239 . 1 . 1 30 30 ALA HB3 H 1 1.41 0.026 . 1 . . . . A 30 ALA HB3 . 34812 1 240 . 1 . 1 30 30 ALA C C 13 178.12 0.143 . 1 . . . . A 30 ALA C . 34812 1 241 . 1 . 1 30 30 ALA CA C 13 52.72 0.171 . 1 . . . . A 30 ALA CA . 34812 1 242 . 1 . 1 30 30 ALA CB C 13 19.07 0.186 . 1 . . . . A 30 ALA CB . 34812 1 243 . 1 . 1 30 30 ALA N N 15 126.06 0.072 . 1 . . . . A 30 ALA N . 34812 1 244 . 1 . 1 31 31 SER H H 1 8.55 0.020 . 1 . . . . A 31 SER H . 34812 1 245 . 1 . 1 31 31 SER HA H 1 4.51 0.033 . 1 . . . . A 31 SER HA . 34812 1 246 . 1 . 1 31 31 SER HB2 H 1 3.91 0.027 . 1 . . . . A 31 SER HB2 . 34812 1 247 . 1 . 1 31 31 SER C C 13 174.92 0.143 . 1 . . . . A 31 SER C . 34812 1 248 . 1 . 1 31 31 SER CA C 13 58.55 0.195 . 1 . . . . A 31 SER CA . 34812 1 249 . 1 . 1 31 31 SER CB C 13 64.12 0.178 . 1 . . . . A 31 SER CB . 34812 1 250 . 1 . 1 31 31 SER N N 15 115.31 0.072 . 1 . . . . A 31 SER N . 34812 1 251 . 1 . 1 32 32 SER H H 1 8.52 0.020 . 1 . . . . A 32 SER H . 34812 1 252 . 1 . 1 32 32 SER HA H 1 4.49 0.027 . 1 . . . . A 32 SER HA . 34812 1 253 . 1 . 1 32 32 SER HB2 H 1 3.90 0.026 . 1 . . . . A 32 SER HB2 . 34812 1 254 . 1 . 1 32 32 SER C C 13 174.61 0.142 . 1 . . . . A 32 SER C . 34812 1 255 . 1 . 1 32 32 SER CA C 13 58.55 0.194 . 1 . . . . A 32 SER CA . 34812 1 256 . 1 . 1 32 32 SER CB C 13 64.12 0.248 . 1 . . . . A 32 SER CB . 34812 1 257 . 1 . 1 32 32 SER N N 15 117.93 0.072 . 1 . . . . A 32 SER N . 34812 1 258 . 1 . 1 33 33 LYS H H 1 8.43 0.020 . 1 . . . . A 33 LYS H . 34812 1 259 . 1 . 1 33 33 LYS HA H 1 4.36 0.028 . 1 . . . . A 33 LYS HA . 34812 1 260 . 1 . 1 33 33 LYS HB2 H 1 1.82 0.029 . 1 . . . . A 33 LYS HB2 . 34812 1 261 . 1 . 1 33 33 LYS HG2 H 1 1.44 0.030 . 1 . . . . A 33 LYS HG2 . 34812 1 262 . 1 . 1 33 33 LYS HD2 H 1 1.74 0.041 . 1 . . . . A 33 LYS HD2 . 34812 1 263 . 1 . 1 33 33 LYS HE2 H 1 2.96 0.044 . 1 . . . . A 33 LYS HE2 . 34812 1 264 . 1 . 1 33 33 LYS C C 13 176.59 0.143 . 1 . . . . A 33 LYS C . 34812 1 265 . 1 . 1 33 33 LYS CA C 13 56.46 0.173 . 1 . . . . A 33 LYS CA . 34812 1 266 . 1 . 1 33 33 LYS CB C 13 33.00 0.186 . 1 . . . . A 33 LYS CB . 34812 1 267 . 1 . 1 33 33 LYS CG C 13 24.82 0.188 . 1 . . . . A 33 LYS CG . 34812 1 268 . 1 . 1 33 33 LYS CD C 13 29.22 0.192 . 1 . . . . A 33 LYS CD . 34812 1 269 . 1 . 1 33 33 LYS CE C 13 42.14 0.259 . 1 . . . . A 33 LYS CE . 34812 1 270 . 1 . 1 33 33 LYS N N 15 122.90 0.073 . 1 . . . . A 33 LYS N . 34812 1 271 . 1 . 1 34 34 MET H H 1 8.49 0.020 . 1 . . . . A 34 MET H . 34812 1 272 . 1 . 1 34 34 MET HA H 1 4.50 0.030 . 1 . . . . A 34 MET HA . 34812 1 273 . 1 . 1 34 34 MET HB2 H 1 2.07 0.035 . 1 . . . . A 34 MET HB2 . 34812 1 274 . 1 . 1 34 34 MET HG2 H 1 2.57 0.027 . 1 . . . . A 34 MET HG2 . 34812 1 275 . 1 . 1 34 34 MET HE1 H 1 2.07 0.052 . 1 . . . . A 34 MET HE1 . 34812 1 276 . 1 . 1 34 34 MET HE2 H 1 2.07 0.052 . 1 . . . . A 34 MET HE2 . 34812 1 277 . 1 . 1 34 34 MET HE3 H 1 2.07 0.052 . 1 . . . . A 34 MET HE3 . 34812 1 278 . 1 . 1 34 34 MET C C 13 176.19 0.143 . 1 . . . . A 34 MET C . 34812 1 279 . 1 . 1 34 34 MET CA C 13 55.63 0.172 . 1 . . . . A 34 MET CA . 34812 1 280 . 1 . 1 34 34 MET CB C 13 32.75 0.218 . 1 . . . . A 34 MET CB . 34812 1 281 . 1 . 1 34 34 MET CG C 13 32.00 0.192 . 1 . . . . A 34 MET CG . 34812 1 282 . 1 . 1 34 34 MET CE C 13 17.06 0.227 . 1 . . . . A 34 MET CE . 34812 1 283 . 1 . 1 34 34 MET N N 15 121.61 0.072 . 1 . . . . A 34 MET N . 34812 1 284 . 1 . 1 35 35 GLU H H 1 8.56 0.020 . 1 . . . . A 35 GLU H . 34812 1 285 . 1 . 1 35 35 GLU HA H 1 4.45 0.028 . 1 . . . . A 35 GLU HA . 34812 1 286 . 1 . 1 35 35 GLU HB2 H 1 2.04 0.032 . 1 . . . . A 35 GLU HB2 . 34812 1 287 . 1 . 1 35 35 GLU HG2 H 1 2.44 0.027 . 1 . . . . A 35 GLU HG2 . 34812 1 288 . 1 . 1 35 35 GLU C C 13 176.23 0.143 . 1 . . . . A 35 GLU C . 34812 1 289 . 1 . 1 35 35 GLU CA C 13 55.96 0.171 . 1 . . . . A 35 GLU CA . 34812 1 290 . 1 . 1 35 35 GLU CB C 13 29.64 0.163 . 1 . . . . A 35 GLU CB . 34812 1 291 . 1 . 1 35 35 GLU CG C 13 33.66 0.236 . 1 . . . . A 35 GLU CG . 34812 1 292 . 1 . 1 35 35 GLU N N 15 122.22 0.072 . 1 . . . . A 35 GLU N . 34812 1 293 . 1 . 1 36 36 GLY H H 1 8.41 0.020 . 1 . . . . A 36 GLY H . 34812 1 294 . 1 . 1 36 36 GLY HA2 H 1 4.10 0.051 . 1 . . . . A 36 GLY HA2 . 34812 1 295 . 1 . 1 36 36 GLY HA3 H 1 4.14 0.057 . 1 . . . . A 36 GLY HA3 . 34812 1 296 . 1 . 1 36 36 GLY CA C 13 44.55 0.231 . 1 . . . . A 36 GLY CA . 34812 1 297 . 1 . 1 36 36 GLY N N 15 110.16 0.072 . 1 . . . . A 36 GLY N . 34812 1 298 . 1 . 1 37 37 PRO HA H 1 4.49 0.031 . 1 . . . . A 37 PRO HA . 34812 1 299 . 1 . 1 37 37 PRO HB2 H 1 1.94 0.039 . 1 . . . . A 37 PRO HB2 . 34812 1 300 . 1 . 1 37 37 PRO HB3 H 1 2.28 0.035 . 1 . . . . A 37 PRO HB3 . 34812 1 301 . 1 . 1 37 37 PRO HG2 H 1 2.00 0.042 . 1 . . . . A 37 PRO HG2 . 34812 1 302 . 1 . 1 37 37 PRO HG3 H 1 1.97 0.045 . 1 . . . . A 37 PRO HG3 . 34812 1 303 . 1 . 1 37 37 PRO HD2 H 1 3.64 0.035 . 1 . . . . A 37 PRO HD2 . 34812 1 304 . 1 . 1 37 37 PRO HD3 H 1 3.64 0.031 . 1 . . . . A 37 PRO HD3 . 34812 1 305 . 1 . 1 37 37 PRO C C 13 176.32 0.143 . 1 . . . . A 37 PRO C . 34812 1 306 . 1 . 1 37 37 PRO CA C 13 63.10 0.183 . 1 . . . . A 37 PRO CA . 34812 1 307 . 1 . 1 37 37 PRO CB C 13 32.07 0.160 . 1 . . . . A 37 PRO CB . 34812 1 308 . 1 . 1 37 37 PRO CG C 13 27.45 0.184 . 1 . . . . A 37 PRO CG . 34812 1 309 . 1 . 1 37 37 PRO CD C 13 49.85 0.178 . 1 . . . . A 37 PRO CD . 34812 1 310 . 1 . 1 38 38 ILE H H 1 8.32 0.020 . 1 . . . . A 38 ILE H . 34812 1 311 . 1 . 1 38 38 ILE HA H 1 4.31 0.030 . 1 . . . . A 38 ILE HA . 34812 1 312 . 1 . 1 38 38 ILE HB H 1 1.65 0.026 . 1 . . . . A 38 ILE HB . 34812 1 313 . 1 . 1 38 38 ILE HG12 H 1 1.46 0.031 . 1 . . . . A 38 ILE HG12 . 34812 1 314 . 1 . 1 38 38 ILE HG13 H 1 1.10 0.085 . 1 . . . . A 38 ILE HG13 . 34812 1 315 . 1 . 1 38 38 ILE HG21 H 1 0.43 0.035 . 1 . . . . A 38 ILE HG21 . 34812 1 316 . 1 . 1 38 38 ILE HG22 H 1 0.43 0.035 . 1 . . . . A 38 ILE HG22 . 34812 1 317 . 1 . 1 38 38 ILE HG23 H 1 0.43 0.035 . 1 . . . . A 38 ILE HG23 . 34812 1 318 . 1 . 1 38 38 ILE HD11 H 1 0.77 0.032 . 1 . . . . A 38 ILE HD11 . 34812 1 319 . 1 . 1 38 38 ILE HD12 H 1 0.77 0.032 . 1 . . . . A 38 ILE HD12 . 34812 1 320 . 1 . 1 38 38 ILE HD13 H 1 0.77 0.032 . 1 . . . . A 38 ILE HD13 . 34812 1 321 . 1 . 1 38 38 ILE C C 13 176.00 0.143 . 1 . . . . A 38 ILE C . 34812 1 322 . 1 . 1 38 38 ILE CA C 13 60.69 0.162 . 1 . . . . A 38 ILE CA . 34812 1 323 . 1 . 1 38 38 ILE CB C 13 39.52 0.159 . 1 . . . . A 38 ILE CB . 34812 1 324 . 1 . 1 38 38 ILE CG1 C 13 27.68 0.223 . 1 . . . . A 38 ILE CG1 . 34812 1 325 . 1 . 1 38 38 ILE CG2 C 13 17.52 0.215 . 1 . . . . A 38 ILE CG2 . 34812 1 326 . 1 . 1 38 38 ILE CD1 C 13 12.82 0.220 . 1 . . . . A 38 ILE CD1 . 34812 1 327 . 1 . 1 38 38 ILE N N 15 121.22 0.071 . 1 . . . . A 38 ILE N . 34812 1 328 . 1 . 1 39 39 VAL H H 1 8.48 0.020 . 1 . . . . A 39 VAL H . 34812 1 329 . 1 . 1 39 39 VAL HA H 1 4.34 0.025 . 1 . . . . A 39 VAL HA . 34812 1 330 . 1 . 1 39 39 VAL HB H 1 1.82 0.030 . 1 . . . . A 39 VAL HB . 34812 1 331 . 1 . 1 39 39 VAL HG11 H 1 0.81 0.030 . 1 . . . . A 39 VAL HG11 . 34812 1 332 . 1 . 1 39 39 VAL HG12 H 1 0.81 0.030 . 1 . . . . A 39 VAL HG12 . 34812 1 333 . 1 . 1 39 39 VAL HG13 H 1 0.81 0.030 . 1 . . . . A 39 VAL HG13 . 34812 1 334 . 1 . 1 39 39 VAL HG21 H 1 0.80 0.053 . 1 . . . . A 39 VAL HG21 . 34812 1 335 . 1 . 1 39 39 VAL HG22 H 1 0.80 0.053 . 1 . . . . A 39 VAL HG22 . 34812 1 336 . 1 . 1 39 39 VAL HG23 H 1 0.80 0.053 . 1 . . . . A 39 VAL HG23 . 34812 1 337 . 1 . 1 39 39 VAL C C 13 173.36 0.143 . 1 . . . . A 39 VAL C . 34812 1 338 . 1 . 1 39 39 VAL CA C 13 60.69 0.161 . 1 . . . . A 39 VAL CA . 34812 1 339 . 1 . 1 39 39 VAL CB C 13 34.66 0.161 . 1 . . . . A 39 VAL CB . 34812 1 340 . 1 . 1 39 39 VAL CG1 C 13 21.12 0.219 . 1 . . . . A 39 VAL CG1 . 34812 1 341 . 1 . 1 39 39 VAL CG2 C 13 21.12 0.219 . 1 . . . . A 39 VAL CG2 . 34812 1 342 . 1 . 1 39 39 VAL N N 15 125.24 0.072 . 1 . . . . A 39 VAL N . 34812 1 343 . 1 . 1 40 40 TYR H H 1 9.25 0.020 . 1 . . . . A 40 TYR H . 34812 1 344 . 1 . 1 40 40 TYR HA H 1 4.72 0.029 . 1 . . . . A 40 TYR HA . 34812 1 345 . 1 . 1 40 40 TYR HB2 H 1 2.48 0.029 . 1 . . . . A 40 TYR HB2 . 34812 1 346 . 1 . 1 40 40 TYR HD1 H 1 6.57 0.100 . 1 . . . . A 40 TYR HD1 . 34812 1 347 . 1 . 1 40 40 TYR HE1 H 1 6.71 0.100 . 1 . . . . A 40 TYR HE1 . 34812 1 348 . 1 . 1 40 40 TYR C C 13 175.01 0.143 . 1 . . . . A 40 TYR C . 34812 1 349 . 1 . 1 40 40 TYR CA C 13 57.62 0.168 . 1 . . . . A 40 TYR CA . 34812 1 350 . 1 . 1 40 40 TYR CB C 13 39.91 0.160 . 1 . . . . A 40 TYR CB . 34812 1 351 . 1 . 1 40 40 TYR N N 15 123.45 0.077 . 1 . . . . A 40 TYR N . 34812 1 352 . 1 . 1 41 41 THR H H 1 9.13 0.020 . 1 . . . . A 41 THR H . 34812 1 353 . 1 . 1 41 41 THR HA H 1 5.35 0.030 . 1 . . . . A 41 THR HA . 34812 1 354 . 1 . 1 41 41 THR HB H 1 3.90 0.029 . 1 . . . . A 41 THR HB . 34812 1 355 . 1 . 1 41 41 THR HG21 H 1 1.01 0.030 . 1 . . . . A 41 THR HG21 . 34812 1 356 . 1 . 1 41 41 THR HG22 H 1 1.01 0.030 . 1 . . . . A 41 THR HG22 . 34812 1 357 . 1 . 1 41 41 THR HG23 H 1 1.01 0.030 . 1 . . . . A 41 THR HG23 . 34812 1 358 . 1 . 1 41 41 THR C C 13 172.88 0.143 . 1 . . . . A 41 THR C . 34812 1 359 . 1 . 1 41 41 THR CA C 13 58.58 0.160 . 1 . . . . A 41 THR CA . 34812 1 360 . 1 . 1 41 41 THR CB C 13 71.81 0.159 . 1 . . . . A 41 THR CB . 34812 1 361 . 1 . 1 41 41 THR CG2 C 13 18.75 0.232 . 1 . . . . A 41 THR CG2 . 34812 1 362 . 1 . 1 41 41 THR N N 15 116.38 0.076 . 1 . . . . A 41 THR N . 34812 1 363 . 1 . 1 42 42 CYS H H 1 7.50 0.020 . 1 . . . . A 42 CYS H . 34812 1 364 . 1 . 1 42 42 CYS HA H 1 4.47 0.053 . 1 . . . . A 42 CYS HA . 34812 1 365 . 1 . 1 42 42 CYS HB2 H 1 2.60 0.067 . 1 . . . . A 42 CYS HB2 . 34812 1 366 . 1 . 1 42 42 CYS HB3 H 1 3.33 0.051 . 1 . . . . A 42 CYS HB3 . 34812 1 367 . 1 . 1 42 42 CYS CA C 13 55.76 0.245 . 1 . . . . A 42 CYS CA . 34812 1 368 . 1 . 1 42 42 CYS CB C 13 31.48 0.198 . 1 . . . . A 42 CYS CB . 34812 1 369 . 1 . 1 42 42 CYS N N 15 126.92 0.076 . 1 . . . . A 42 CYS N . 34812 1 370 . 1 . 1 43 43 PRO HA H 1 4.32 0.033 . 1 . . . . A 43 PRO HA . 34812 1 371 . 1 . 1 43 43 PRO HB2 H 1 2.40 0.036 . 1 . . . . A 43 PRO HB2 . 34812 1 372 . 1 . 1 43 43 PRO HB3 H 1 1.93 0.040 . 1 . . . . A 43 PRO HB3 . 34812 1 373 . 1 . 1 43 43 PRO HG2 H 1 2.17 0.051 . 1 . . . . A 43 PRO HG2 . 34812 1 374 . 1 . 1 43 43 PRO HG3 H 1 2.01 0.049 . 1 . . . . A 43 PRO HG3 . 34812 1 375 . 1 . 1 43 43 PRO HD2 H 1 4.33 0.036 . 1 . . . . A 43 PRO HD2 . 34812 1 376 . 1 . 1 43 43 PRO HD3 H 1 3.98 0.040 . 1 . . . . A 43 PRO HD3 . 34812 1 377 . 1 . 1 43 43 PRO C C 13 177.70 0.143 . 1 . . . . A 43 PRO C . 34812 1 378 . 1 . 1 43 43 PRO CA C 13 64.87 0.162 . 1 . . . . A 43 PRO CA . 34812 1 379 . 1 . 1 43 43 PRO CB C 13 32.60 0.211 . 1 . . . . A 43 PRO CB . 34812 1 380 . 1 . 1 43 43 PRO CG C 13 27.72 0.181 . 1 . . . . A 43 PRO CG . 34812 1 381 . 1 . 1 43 43 PRO CD C 13 51.64 0.218 . 1 . . . . A 43 PRO CD . 34812 1 382 . 1 . 1 44 44 MET H H 1 9.25 0.020 . 1 . . . . A 44 MET H . 34812 1 383 . 1 . 1 44 44 MET HA H 1 4.48 0.040 . 1 . . . . A 44 MET HA . 34812 1 384 . 1 . 1 44 44 MET HB2 H 1 1.64 0.036 . 1 . . . . A 44 MET HB2 . 34812 1 385 . 1 . 1 44 44 MET HG2 H 1 2.58 0.037 . 1 . . . . A 44 MET HG2 . 34812 1 386 . 1 . 1 44 44 MET HE1 H 1 2.28 0.040 . 1 . . . . A 44 MET HE1 . 34812 1 387 . 1 . 1 44 44 MET HE2 H 1 2.28 0.040 . 1 . . . . A 44 MET HE2 . 34812 1 388 . 1 . 1 44 44 MET HE3 H 1 2.28 0.040 . 1 . . . . A 44 MET HE3 . 34812 1 389 . 1 . 1 44 44 MET C C 13 175.82 0.143 . 1 . . . . A 44 MET C . 34812 1 390 . 1 . 1 44 44 MET CA C 13 55.16 0.169 . 1 . . . . A 44 MET CA . 34812 1 391 . 1 . 1 44 44 MET CB C 13 32.95 0.164 . 1 . . . . A 44 MET CB . 34812 1 392 . 1 . 1 44 44 MET CG C 13 32.96 0.239 . 1 . . . . A 44 MET CG . 34812 1 393 . 1 . 1 44 44 MET CE C 13 17.23 0.243 . 1 . . . . A 44 MET CE . 34812 1 394 . 1 . 1 44 44 MET N N 15 117.61 0.077 . 1 . . . . A 44 MET N . 34812 1 395 . 1 . 1 45 45 HIS H H 1 7.63 0.020 . 1 . . . . A 45 HIS H . 34812 1 396 . 1 . 1 45 45 HIS HA H 1 5.18 0.032 . 1 . . . . A 45 HIS HA . 34812 1 397 . 1 . 1 45 45 HIS HB2 H 1 3.17 0.053 . 1 . . . . A 45 HIS HB2 . 34812 1 398 . 1 . 1 45 45 HIS HB3 H 1 3.17 0.040 . 1 . . . . A 45 HIS HB3 . 34812 1 399 . 1 . 1 45 45 HIS HD2 H 1 7.37 0.100 . 1 . . . . A 45 HIS HD2 . 34812 1 400 . 1 . 1 45 45 HIS HE1 H 1 7.83 0.100 . 1 . . . . A 45 HIS HE1 . 34812 1 401 . 1 . 1 45 45 HIS CA C 13 56.61 0.189 . 1 . . . . A 45 HIS CA . 34812 1 402 . 1 . 1 45 45 HIS CB C 13 32.30 0.204 . 1 . . . . A 45 HIS CB . 34812 1 403 . 1 . 1 45 45 HIS N N 15 119.65 0.072 . 1 . . . . A 45 HIS N . 34812 1 404 . 1 . 1 46 46 PRO HA H 1 4.73 0.029 . 1 . . . . A 46 PRO HA . 34812 1 405 . 1 . 1 46 46 PRO HB2 H 1 1.98 0.043 . 1 . . . . A 46 PRO HB2 . 34812 1 406 . 1 . 1 46 46 PRO HB3 H 1 2.38 0.034 . 1 . . . . A 46 PRO HB3 . 34812 1 407 . 1 . 1 46 46 PRO HG2 H 1 1.99 0.062 . 1 . . . . A 46 PRO HG2 . 34812 1 408 . 1 . 1 46 46 PRO HG3 H 1 1.98 0.033 . 1 . . . . A 46 PRO HG3 . 34812 1 409 . 1 . 1 46 46 PRO HD2 H 1 3.81 0.037 . 1 . . . . A 46 PRO HD2 . 34812 1 410 . 1 . 1 46 46 PRO HD3 H 1 3.33 0.034 . 1 . . . . A 46 PRO HD3 . 34812 1 411 . 1 . 1 46 46 PRO C C 13 177.14 0.143 . 1 . . . . A 46 PRO C . 34812 1 412 . 1 . 1 46 46 PRO CA C 13 63.86 0.161 . 1 . . . . A 46 PRO CA . 34812 1 413 . 1 . 1 46 46 PRO CB C 13 31.78 0.166 . 1 . . . . A 46 PRO CB . 34812 1 414 . 1 . 1 46 46 PRO CG C 13 27.21 0.243 . 1 . . . . A 46 PRO CG . 34812 1 415 . 1 . 1 46 46 PRO CD C 13 50.66 0.180 . 1 . . . . A 46 PRO CD . 34812 1 416 . 1 . 1 47 47 GLU H H 1 9.27 0.020 . 1 . . . . A 47 GLU H . 34812 1 417 . 1 . 1 47 47 GLU HA H 1 4.32 0.027 . 1 . . . . A 47 GLU HA . 34812 1 418 . 1 . 1 47 47 GLU HB2 H 1 2.17 0.107 . 1 . . . . A 47 GLU HB2 . 34812 1 419 . 1 . 1 47 47 GLU HB3 H 1 2.17 0.038 . 1 . . . . A 47 GLU HB3 . 34812 1 420 . 1 . 1 47 47 GLU HG2 H 1 2.57 0.037 . 1 . . . . A 47 GLU HG2 . 34812 1 421 . 1 . 1 47 47 GLU HG3 H 1 2.16 0.076 . 1 . . . . A 47 GLU HG3 . 34812 1 422 . 1 . 1 47 47 GLU C C 13 177.12 0.143 . 1 . . . . A 47 GLU C . 34812 1 423 . 1 . 1 47 47 GLU CA C 13 57.20 0.163 . 1 . . . . A 47 GLU CA . 34812 1 424 . 1 . 1 47 47 GLU CB C 13 27.44 0.160 . 1 . . . . A 47 GLU CB . 34812 1 425 . 1 . 1 47 47 GLU CG C 13 33.91 0.239 . 1 . . . . A 47 GLU CG . 34812 1 426 . 1 . 1 47 47 GLU N N 15 116.52 0.072 . 1 . . . . A 47 GLU N . 34812 1 427 . 1 . 1 48 48 ILE H H 1 8.40 0.020 . 1 . . . . A 48 ILE H . 34812 1 428 . 1 . 1 48 48 ILE HA H 1 4.24 0.031 . 1 . . . . A 48 ILE HA . 34812 1 429 . 1 . 1 48 48 ILE HB H 1 2.65 0.038 . 1 . . . . A 48 ILE HB . 34812 1 430 . 1 . 1 48 48 ILE HG12 H 1 1.76 0.033 . 1 . . . . A 48 ILE HG12 . 34812 1 431 . 1 . 1 48 48 ILE HG13 H 1 2.11 0.029 . 1 . . . . A 48 ILE HG13 . 34812 1 432 . 1 . 1 48 48 ILE HG21 H 1 1.05 0.029 . 1 . . . . A 48 ILE HG21 . 34812 1 433 . 1 . 1 48 48 ILE HG22 H 1 1.05 0.029 . 1 . . . . A 48 ILE HG22 . 34812 1 434 . 1 . 1 48 48 ILE HG23 H 1 1.05 0.029 . 1 . . . . A 48 ILE HG23 . 34812 1 435 . 1 . 1 48 48 ILE HD11 H 1 0.78 0.040 . 1 . . . . A 48 ILE HD11 . 34812 1 436 . 1 . 1 48 48 ILE HD12 H 1 0.78 0.040 . 1 . . . . A 48 ILE HD12 . 34812 1 437 . 1 . 1 48 48 ILE HD13 H 1 0.78 0.040 . 1 . . . . A 48 ILE HD13 . 34812 1 438 . 1 . 1 48 48 ILE C C 13 174.68 0.143 . 1 . . . . A 48 ILE C . 34812 1 439 . 1 . 1 48 48 ILE CA C 13 58.77 0.160 . 1 . . . . A 48 ILE CA . 34812 1 440 . 1 . 1 48 48 ILE CB C 13 34.76 0.164 . 1 . . . . A 48 ILE CB . 34812 1 441 . 1 . 1 48 48 ILE CG1 C 13 26.41 0.218 . 1 . . . . A 48 ILE CG1 . 34812 1 442 . 1 . 1 48 48 ILE CG2 C 13 17.05 0.214 . 1 . . . . A 48 ILE CG2 . 34812 1 443 . 1 . 1 48 48 ILE CD1 C 13 8.53 0.183 . 1 . . . . A 48 ILE CD1 . 34812 1 444 . 1 . 1 48 48 ILE N N 15 124.65 0.077 . 1 . . . . A 48 ILE N . 34812 1 445 . 1 . 1 49 49 ARG H H 1 8.53 0.020 . 1 . . . . A 49 ARG H . 34812 1 446 . 1 . 1 49 49 ARG HA H 1 5.04 0.043 . 1 . . . . A 49 ARG HA . 34812 1 447 . 1 . 1 49 49 ARG HB2 H 1 1.68 0.039 . 1 . . . . A 49 ARG HB2 . 34812 1 448 . 1 . 1 49 49 ARG HG2 H 1 1.65 0.047 . 1 . . . . A 49 ARG HG2 . 34812 1 449 . 1 . 1 49 49 ARG HD2 H 1 3.20 0.033 . 1 . . . . A 49 ARG HD2 . 34812 1 450 . 1 . 1 49 49 ARG C C 13 175.38 0.143 . 1 . . . . A 49 ARG C . 34812 1 451 . 1 . 1 49 49 ARG CA C 13 54.82 0.159 . 1 . . . . A 49 ARG CA . 34812 1 452 . 1 . 1 49 49 ARG CB C 13 33.60 0.162 . 1 . . . . A 49 ARG CB . 34812 1 453 . 1 . 1 49 49 ARG CG C 13 27.50 0.308 . 1 . . . . A 49 ARG CG . 34812 1 454 . 1 . 1 49 49 ARG CD C 13 43.69 0.228 . 1 . . . . A 49 ARG CD . 34812 1 455 . 1 . 1 49 49 ARG N N 15 128.16 0.077 . 1 . . . . A 49 ARG N . 34812 1 456 . 1 . 1 50 50 GLN H H 1 9.34 0.020 . 1 . . . . A 50 GLN H . 34812 1 457 . 1 . 1 50 50 GLN HA H 1 5.06 0.038 . 1 . . . . A 50 GLN HA . 34812 1 458 . 1 . 1 50 50 GLN HB2 H 1 2.45 0.041 . 1 . . . . A 50 GLN HB2 . 34812 1 459 . 1 . 1 50 50 GLN HG2 H 1 2.45 0.059 . 1 . . . . A 50 GLN HG2 . 34812 1 460 . 1 . 1 50 50 GLN C C 13 176.00 0.143 . 1 . . . . A 50 GLN C . 34812 1 461 . 1 . 1 50 50 GLN CA C 13 54.49 0.160 . 1 . . . . A 50 GLN CA . 34812 1 462 . 1 . 1 50 50 GLN CB C 13 32.05 0.222 . 1 . . . . A 50 GLN CB . 34812 1 463 . 1 . 1 50 50 GLN CG C 13 33.39 0.332 . 1 . . . . A 50 GLN CG . 34812 1 464 . 1 . 1 50 50 GLN N N 15 120.24 0.077 . 1 . . . . A 50 GLN N . 34812 1 465 . 1 . 1 51 51 SER H H 1 8.95 0.020 . 1 . . . . A 51 SER H . 34812 1 466 . 1 . 1 51 51 SER HA H 1 4.86 0.025 . 1 . . . . A 51 SER HA . 34812 1 467 . 1 . 1 51 51 SER HB2 H 1 4.08 0.033 . 1 . . . . A 51 SER HB2 . 34812 1 468 . 1 . 1 51 51 SER C C 13 173.19 0.143 . 1 . . . . A 51 SER C . 34812 1 469 . 1 . 1 51 51 SER CA C 13 59.54 0.160 . 1 . . . . A 51 SER CA . 34812 1 470 . 1 . 1 51 51 SER CB C 13 64.18 0.160 . 1 . . . . A 51 SER CB . 34812 1 471 . 1 . 1 51 51 SER N N 15 114.64 0.072 . 1 . . . . A 51 SER N . 34812 1 472 . 1 . 1 52 52 ALA H H 1 7.47 0.020 . 1 . . . . A 52 ALA H . 34812 1 473 . 1 . 1 52 52 ALA HA H 1 4.67 0.029 . 1 . . . . A 52 ALA HA . 34812 1 474 . 1 . 1 52 52 ALA HB1 H 1 1.26 0.030 . 1 . . . . A 52 ALA HB1 . 34812 1 475 . 1 . 1 52 52 ALA HB2 H 1 1.26 0.030 . 1 . . . . A 52 ALA HB2 . 34812 1 476 . 1 . 1 52 52 ALA HB3 H 1 1.26 0.030 . 1 . . . . A 52 ALA HB3 . 34812 1 477 . 1 . 1 52 52 ALA CA C 13 49.69 0.188 . 1 . . . . A 52 ALA CA . 34812 1 478 . 1 . 1 52 52 ALA CB C 13 20.30 0.188 . 1 . . . . A 52 ALA CB . 34812 1 479 . 1 . 1 52 52 ALA N N 15 124.26 0.072 . 1 . . . . A 52 ALA N . 34812 1 480 . 1 . 1 53 53 PRO HA H 1 3.30 0.032 . 1 . . . . A 53 PRO HA . 34812 1 481 . 1 . 1 53 53 PRO HB2 H 1 1.88 0.036 . 1 . . . . A 53 PRO HB2 . 34812 1 482 . 1 . 1 53 53 PRO HB3 H 1 1.56 0.029 . 1 . . . . A 53 PRO HB3 . 34812 1 483 . 1 . 1 53 53 PRO HG2 H 1 1.92 0.046 . 1 . . . . A 53 PRO HG2 . 34812 1 484 . 1 . 1 53 53 PRO HG3 H 1 1.78 0.049 . 1 . . . . A 53 PRO HG3 . 34812 1 485 . 1 . 1 53 53 PRO HD2 H 1 3.28 0.083 . 1 . . . . A 53 PRO HD2 . 34812 1 486 . 1 . 1 53 53 PRO HD3 H 1 3.32 0.039 . 1 . . . . A 53 PRO HD3 . 34812 1 487 . 1 . 1 53 53 PRO CA C 13 61.84 0.159 . 1 . . . . A 53 PRO CA . 34812 1 488 . 1 . 1 53 53 PRO CB C 13 32.03 0.162 . 1 . . . . A 53 PRO CB . 34812 1 489 . 1 . 1 53 53 PRO CG C 13 26.83 0.190 . 1 . . . . A 53 PRO CG . 34812 1 490 . 1 . 1 53 53 PRO CD C 13 49.82 0.175 . 1 . . . . A 53 PRO CD . 34812 1 491 . 1 . 1 54 54 GLY H H 1 7.88 0.030 . 1 . . . . A 54 GLY H . 34812 1 492 . 1 . 1 54 54 GLY HA2 H 1 3.82 0.042 . 1 . . . . A 54 GLY HA2 . 34812 1 493 . 1 . 1 54 54 GLY HA3 H 1 4.16 0.038 . 1 . . . . A 54 GLY HA3 . 34812 1 494 . 1 . 1 54 54 GLY C C 13 172.10 0.143 . 1 . . . . A 54 GLY C . 34812 1 495 . 1 . 1 54 54 GLY CA C 13 45.57 0.162 . 1 . . . . A 54 GLY CA . 34812 1 496 . 1 . 1 54 54 GLY N N 15 105.42 0.090 . 1 . . . . A 54 GLY N . 34812 1 497 . 1 . 1 55 55 HIS H H 1 8.97 0.020 . 1 . . . . A 55 HIS H . 34812 1 498 . 1 . 1 55 55 HIS HA H 1 5.19 0.041 . 1 . . . . A 55 HIS HA . 34812 1 499 . 1 . 1 55 55 HIS HB2 H 1 2.87 0.039 . 1 . . . . A 55 HIS HB2 . 34812 1 500 . 1 . 1 55 55 HIS HD2 H 1 7.37 0.100 . 1 . . . . A 55 HIS HD2 . 34812 1 501 . 1 . 1 55 55 HIS HE1 H 1 7.83 0.100 . 1 . . . . A 55 HIS HE1 . 34812 1 502 . 1 . 1 55 55 HIS C C 13 173.01 0.143 . 1 . . . . A 55 HIS C . 34812 1 503 . 1 . 1 55 55 HIS CA C 13 54.34 0.163 . 1 . . . . A 55 HIS CA . 34812 1 504 . 1 . 1 55 55 HIS CB C 13 31.68 0.187 . 1 . . . . A 55 HIS CB . 34812 1 505 . 1 . 1 55 55 HIS N N 15 119.16 0.077 . 1 . . . . A 55 HIS N . 34812 1 506 . 1 . 1 56 56 CYS H H 1 9.59 0.020 . 1 . . . . A 56 CYS H . 34812 1 507 . 1 . 1 56 56 CYS HA H 1 4.48 0.054 . 1 . . . . A 56 CYS HA . 34812 1 508 . 1 . 1 56 56 CYS HB2 H 1 3.36 0.051 . 1 . . . . A 56 CYS HB2 . 34812 1 509 . 1 . 1 56 56 CYS HB3 H 1 2.96 0.054 . 1 . . . . A 56 CYS HB3 . 34812 1 510 . 1 . 1 56 56 CYS CA C 13 58.06 0.216 . 1 . . . . A 56 CYS CA . 34812 1 511 . 1 . 1 56 56 CYS CB C 13 31.62 0.192 . 1 . . . . A 56 CYS CB . 34812 1 512 . 1 . 1 56 56 CYS N N 15 125.76 0.077 . 1 . . . . A 56 CYS N . 34812 1 513 . 1 . 1 57 57 PRO HA H 1 4.52 0.039 . 1 . . . . A 57 PRO HA . 34812 1 514 . 1 . 1 57 57 PRO HB2 H 1 2.44 0.044 . 1 . . . . A 57 PRO HB2 . 34812 1 515 . 1 . 1 57 57 PRO HB3 H 1 2.05 0.033 . 1 . . . . A 57 PRO HB3 . 34812 1 516 . 1 . 1 57 57 PRO HG2 H 1 2.17 0.072 . 1 . . . . A 57 PRO HG2 . 34812 1 517 . 1 . 1 57 57 PRO HG3 H 1 2.07 0.035 . 1 . . . . A 57 PRO HG3 . 34812 1 518 . 1 . 1 57 57 PRO HD2 H 1 4.37 0.057 . 1 . . . . A 57 PRO HD2 . 34812 1 519 . 1 . 1 57 57 PRO HD3 H 1 3.98 0.039 . 1 . . . . A 57 PRO HD3 . 34812 1 520 . 1 . 1 57 57 PRO C C 13 176.57 0.143 . 1 . . . . A 57 PRO C . 34812 1 521 . 1 . 1 57 57 PRO CA C 13 64.65 0.160 . 1 . . . . A 57 PRO CA . 34812 1 522 . 1 . 1 57 57 PRO CB C 13 32.24 0.169 . 1 . . . . A 57 PRO CB . 34812 1 523 . 1 . 1 57 57 PRO CG C 13 27.42 0.181 . 1 . . . . A 57 PRO CG . 34812 1 524 . 1 . 1 57 57 PRO CD C 13 51.53 0.216 . 1 . . . . A 57 PRO CD . 34812 1 525 . 1 . 1 58 58 LEU H H 1 9.44 0.020 . 1 . . . . A 58 LEU H . 34812 1 526 . 1 . 1 58 58 LEU HA H 1 4.35 0.029 . 1 . . . . A 58 LEU HA . 34812 1 527 . 1 . 1 58 58 LEU HB2 H 1 1.05 0.100 . 1 . . . . A 58 LEU HB2 . 34812 1 528 . 1 . 1 58 58 LEU HB3 H 1 0.90 0.100 . 1 . . . . A 58 LEU HB3 . 34812 1 529 . 1 . 1 58 58 LEU HG H 1 1.37 0.100 . 1 . . . . A 58 LEU HG . 34812 1 530 . 1 . 1 58 58 LEU HD11 H 1 0.53 0.089 . 1 . . . . A 58 LEU HD11 . 34812 1 531 . 1 . 1 58 58 LEU HD12 H 1 0.53 0.089 . 1 . . . . A 58 LEU HD12 . 34812 1 532 . 1 . 1 58 58 LEU HD13 H 1 0.53 0.089 . 1 . . . . A 58 LEU HD13 . 34812 1 533 . 1 . 1 58 58 LEU HD21 H 1 0.67 0.036 . 1 . . . . A 58 LEU HD21 . 34812 1 534 . 1 . 1 58 58 LEU HD22 H 1 0.67 0.036 . 1 . . . . A 58 LEU HD22 . 34812 1 535 . 1 . 1 58 58 LEU HD23 H 1 0.67 0.036 . 1 . . . . A 58 LEU HD23 . 34812 1 536 . 1 . 1 58 58 LEU C C 13 178.62 0.143 . 1 . . . . A 58 LEU C . 34812 1 537 . 1 . 1 58 58 LEU CA C 13 56.82 0.160 . 1 . . . . A 58 LEU CA . 34812 1 538 . 1 . 1 58 58 LEU CB C 13 41.32 0.162 . 1 . . . . A 58 LEU CB . 34812 1 539 . 1 . 1 58 58 LEU CG C 13 26.80 0.250 . 1 . . . . A 58 LEU CG . 34812 1 540 . 1 . 1 58 58 LEU CD1 C 13 25.50 0.200 . 1 . . . . A 58 LEU CD1 . 34812 1 541 . 1 . 1 58 58 LEU CD2 C 13 22.28 0.176 . 1 . . . . A 58 LEU CD2 . 34812 1 542 . 1 . 1 58 58 LEU N N 15 122.07 0.077 . 1 . . . . A 58 LEU N . 34812 1 543 . 1 . 1 59 59 CYS H H 1 8.35 0.020 . 1 . . . . A 59 CYS H . 34812 1 544 . 1 . 1 59 59 CYS HA H 1 5.18 0.036 . 1 . . . . A 59 CYS HA . 34812 1 545 . 1 . 1 59 59 CYS C C 13 176.98 0.143 . 1 . . . . A 59 CYS C . 34812 1 546 . 1 . 1 59 59 CYS CA C 13 58.60 0.161 . 1 . . . . A 59 CYS CA . 34812 1 547 . 1 . 1 59 59 CYS CB C 13 34.40 0.187 . 1 . . . . A 59 CYS CB . 34812 1 548 . 1 . 1 59 59 CYS N N 15 116.90 0.077 . 1 . . . . A 59 CYS N . 34812 1 549 . 1 . 1 60 60 GLY H H 1 8.31 0.020 . 1 . . . . A 60 GLY H . 34812 1 550 . 1 . 1 60 60 GLY HA2 H 1 3.82 0.036 . 1 . . . . A 60 GLY HA2 . 34812 1 551 . 1 . 1 60 60 GLY HA3 H 1 4.34 0.036 . 1 . . . . A 60 GLY HA3 . 34812 1 552 . 1 . 1 60 60 GLY C C 13 174.10 0.143 . 1 . . . . A 60 GLY C . 34812 1 553 . 1 . 1 60 60 GLY CA C 13 46.44 0.162 . 1 . . . . A 60 GLY CA . 34812 1 554 . 1 . 1 60 60 GLY N N 15 112.95 0.077 . 1 . . . . A 60 GLY N . 34812 1 555 . 1 . 1 61 61 MET H H 1 8.65 0.020 . 1 . . . . A 61 MET H . 34812 1 556 . 1 . 1 61 61 MET HA H 1 4.38 0.030 . 1 . . . . A 61 MET HA . 34812 1 557 . 1 . 1 61 61 MET HB2 H 1 2.47 0.036 . 1 . . . . A 61 MET HB2 . 34812 1 558 . 1 . 1 61 61 MET HB3 H 1 2.20 0.030 . 1 . . . . A 61 MET HB3 . 34812 1 559 . 1 . 1 61 61 MET HG2 H 1 2.96 0.029 . 1 . . . . A 61 MET HG2 . 34812 1 560 . 1 . 1 61 61 MET HG3 H 1 2.75 0.029 . 1 . . . . A 61 MET HG3 . 34812 1 561 . 1 . 1 61 61 MET HE1 H 1 2.19 0.030 . 1 . . . . A 61 MET HE1 . 34812 1 562 . 1 . 1 61 61 MET HE2 H 1 2.19 0.030 . 1 . . . . A 61 MET HE2 . 34812 1 563 . 1 . 1 61 61 MET HE3 H 1 2.19 0.030 . 1 . . . . A 61 MET HE3 . 34812 1 564 . 1 . 1 61 61 MET C C 13 176.27 0.143 . 1 . . . . A 61 MET C . 34812 1 565 . 1 . 1 61 61 MET CA C 13 57.85 0.170 . 1 . . . . A 61 MET CA . 34812 1 566 . 1 . 1 61 61 MET CB C 13 33.67 0.163 . 1 . . . . A 61 MET CB . 34812 1 567 . 1 . 1 61 61 MET CG C 13 33.80 0.232 . 1 . . . . A 61 MET CG . 34812 1 568 . 1 . 1 61 61 MET CE C 13 17.24 0.216 . 1 . . . . A 61 MET CE . 34812 1 569 . 1 . 1 61 61 MET N N 15 123.59 0.077 . 1 . . . . A 61 MET N . 34812 1 570 . 1 . 1 62 62 ALA H H 1 8.87 0.020 . 1 . . . . A 62 ALA H . 34812 1 571 . 1 . 1 62 62 ALA HA H 1 4.03 0.030 . 1 . . . . A 62 ALA HA . 34812 1 572 . 1 . 1 62 62 ALA HB1 H 1 1.37 0.029 . 1 . . . . A 62 ALA HB1 . 34812 1 573 . 1 . 1 62 62 ALA HB2 H 1 1.37 0.029 . 1 . . . . A 62 ALA HB2 . 34812 1 574 . 1 . 1 62 62 ALA HB3 H 1 1.37 0.029 . 1 . . . . A 62 ALA HB3 . 34812 1 575 . 1 . 1 62 62 ALA C C 13 177.29 0.143 . 1 . . . . A 62 ALA C . 34812 1 576 . 1 . 1 62 62 ALA CA C 13 53.31 0.242 . 1 . . . . A 62 ALA CA . 34812 1 577 . 1 . 1 62 62 ALA CB C 13 18.07 0.166 . 1 . . . . A 62 ALA CB . 34812 1 578 . 1 . 1 62 62 ALA N N 15 124.26 0.076 . 1 . . . . A 62 ALA N . 34812 1 579 . 1 . 1 63 63 LEU H H 1 8.17 0.020 . 1 . . . . A 63 LEU H . 34812 1 580 . 1 . 1 63 63 LEU HA H 1 4.54 0.028 . 1 . . . . A 63 LEU HA . 34812 1 581 . 1 . 1 63 63 LEU HB2 H 1 1.40 0.100 . 1 . . . . A 63 LEU HB2 . 34812 1 582 . 1 . 1 63 63 LEU HB3 H 1 1.56 0.039 . 1 . . . . A 63 LEU HB3 . 34812 1 583 . 1 . 1 63 63 LEU HG H 1 1.20 0.100 . 1 . . . . A 63 LEU HG . 34812 1 584 . 1 . 1 63 63 LEU HD11 H 1 0.54 0.100 . 1 . . . . A 63 LEU HD11 . 34812 1 585 . 1 . 1 63 63 LEU HD12 H 1 0.54 0.100 . 1 . . . . A 63 LEU HD12 . 34812 1 586 . 1 . 1 63 63 LEU HD13 H 1 0.54 0.100 . 1 . . . . A 63 LEU HD13 . 34812 1 587 . 1 . 1 63 63 LEU HD21 H 1 0.60 0.100 . 1 . . . . A 63 LEU HD21 . 34812 1 588 . 1 . 1 63 63 LEU HD22 H 1 0.60 0.100 . 1 . . . . A 63 LEU HD22 . 34812 1 589 . 1 . 1 63 63 LEU HD23 H 1 0.60 0.100 . 1 . . . . A 63 LEU HD23 . 34812 1 590 . 1 . 1 63 63 LEU C C 13 177.70 0.143 . 1 . . . . A 63 LEU C . 34812 1 591 . 1 . 1 63 63 LEU CA C 13 53.92 0.161 . 1 . . . . A 63 LEU CA . 34812 1 592 . 1 . 1 63 63 LEU CB C 13 42.53 0.161 . 1 . . . . A 63 LEU CB . 34812 1 593 . 1 . 1 63 63 LEU CG C 13 26.80 0.250 . 1 . . . . A 63 LEU CG . 34812 1 594 . 1 . 1 63 63 LEU CD1 C 13 25.50 0.300 . 1 . . . . A 63 LEU CD1 . 34812 1 595 . 1 . 1 63 63 LEU CD2 C 13 22.30 0.300 . 1 . . . . A 63 LEU CD2 . 34812 1 596 . 1 . 1 63 63 LEU N N 15 119.16 0.077 . 1 . . . . A 63 LEU N . 34812 1 597 . 1 . 1 64 64 GLU H H 1 9.75 0.020 . 1 . . . . A 64 GLU H . 34812 1 598 . 1 . 1 64 64 GLU HA H 1 5.20 0.035 . 1 . . . . A 64 GLU HA . 34812 1 599 . 1 . 1 64 64 GLU HB2 H 1 2.09 0.075 . 1 . . . . A 64 GLU HB2 . 34812 1 600 . 1 . 1 64 64 GLU HB3 H 1 2.48 0.048 . 1 . . . . A 64 GLU HB3 . 34812 1 601 . 1 . 1 64 64 GLU HG2 H 1 2.15 0.058 . 1 . . . . A 64 GLU HG2 . 34812 1 602 . 1 . 1 64 64 GLU HG3 H 1 1.92 0.052 . 1 . . . . A 64 GLU HG3 . 34812 1 603 . 1 . 1 64 64 GLU CA C 13 52.14 0.187 . 1 . . . . A 64 GLU CA . 34812 1 604 . 1 . 1 64 64 GLU CB C 13 30.11 0.200 . 1 . . . . A 64 GLU CB . 34812 1 605 . 1 . 1 64 64 GLU CG C 13 33.22 0.458 . 1 . . . . A 64 GLU CG . 34812 1 606 . 1 . 1 64 64 GLU N N 15 120.14 0.076 . 1 . . . . A 64 GLU N . 34812 1 607 . 1 . 1 65 65 PRO HA H 1 4.22 0.038 . 1 . . . . A 65 PRO HA . 34812 1 608 . 1 . 1 65 65 PRO HB2 H 1 1.90 0.075 . 1 . . . . A 65 PRO HB2 . 34812 1 609 . 1 . 1 65 65 PRO HB3 H 1 1.67 0.048 . 1 . . . . A 65 PRO HB3 . 34812 1 610 . 1 . 1 65 65 PRO HG2 H 1 1.67 0.036 . 1 . . . . A 65 PRO HG2 . 34812 1 611 . 1 . 1 65 65 PRO HG3 H 1 2.06 0.059 . 1 . . . . A 65 PRO HG3 . 34812 1 612 . 1 . 1 65 65 PRO HD2 H 1 3.83 0.040 . 1 . . . . A 65 PRO HD2 . 34812 1 613 . 1 . 1 65 65 PRO HD3 H 1 3.33 0.038 . 1 . . . . A 65 PRO HD3 . 34812 1 614 . 1 . 1 65 65 PRO C C 13 177.26 0.143 . 1 . . . . A 65 PRO C . 34812 1 615 . 1 . 1 65 65 PRO CA C 13 62.37 0.160 . 1 . . . . A 65 PRO CA . 34812 1 616 . 1 . 1 65 65 PRO CB C 13 32.07 0.166 . 1 . . . . A 65 PRO CB . 34812 1 617 . 1 . 1 65 65 PRO CG C 13 27.30 0.288 . 1 . . . . A 65 PRO CG . 34812 1 618 . 1 . 1 65 65 PRO CD C 13 50.68 0.182 . 1 . . . . A 65 PRO CD . 34812 1 619 . 1 . 1 66 66 GLU H H 1 9.01 0.020 . 1 . . . . A 66 GLU H . 34812 1 620 . 1 . 1 66 66 GLU HA H 1 4.38 0.041 . 1 . . . . A 66 GLU HA . 34812 1 621 . 1 . 1 66 66 GLU HB2 H 1 1.88 0.033 . 1 . . . . A 66 GLU HB2 . 34812 1 622 . 1 . 1 66 66 GLU HG2 H 1 2.31 0.033 . 1 . . . . A 66 GLU HG2 . 34812 1 623 . 1 . 1 66 66 GLU C C 13 175.56 0.143 . 1 . . . . A 66 GLU C . 34812 1 624 . 1 . 1 66 66 GLU CA C 13 55.50 0.166 . 1 . . . . A 66 GLU CA . 34812 1 625 . 1 . 1 66 66 GLU CB C 13 30.25 0.209 . 1 . . . . A 66 GLU CB . 34812 1 626 . 1 . 1 66 66 GLU CG C 13 33.09 0.182 . 1 . . . . A 66 GLU CG . 34812 1 627 . 1 . 1 66 66 GLU N N 15 122.48 0.076 . 1 . . . . A 66 GLU N . 34812 1 628 . 1 . 1 67 67 THR H H 1 8.51 0.020 . 1 . . . . A 67 THR H . 34812 1 629 . 1 . 1 67 67 THR HA H 1 4.50 0.047 . 1 . . . . A 67 THR HA . 34812 1 630 . 1 . 1 67 67 THR HB H 1 4.41 0.079 . 1 . . . . A 67 THR HB . 34812 1 631 . 1 . 1 67 67 THR HG21 H 1 1.17 0.033 . 1 . . . . A 67 THR HG21 . 34812 1 632 . 1 . 1 67 67 THR HG22 H 1 1.17 0.033 . 1 . . . . A 67 THR HG22 . 34812 1 633 . 1 . 1 67 67 THR HG23 H 1 1.17 0.033 . 1 . . . . A 67 THR HG23 . 34812 1 634 . 1 . 1 67 67 THR C C 13 174.70 0.143 . 1 . . . . A 67 THR C . 34812 1 635 . 1 . 1 67 67 THR CA C 13 62.39 0.170 . 1 . . . . A 67 THR CA . 34812 1 636 . 1 . 1 67 67 THR CB C 13 69.94 0.167 . 1 . . . . A 67 THR CB . 34812 1 637 . 1 . 1 67 67 THR CG2 C 13 21.79 0.241 . 1 . . . . A 67 THR CG2 . 34812 1 638 . 1 . 1 67 67 THR N N 15 117.00 0.072 . 1 . . . . A 67 THR N . 34812 1 639 . 1 . 1 68 68 VAL H H 1 8.42 0.020 . 1 . . . . A 68 VAL H . 34812 1 640 . 1 . 1 68 68 VAL HA H 1 4.21 0.039 . 1 . . . . A 68 VAL HA . 34812 1 641 . 1 . 1 68 68 VAL HB H 1 2.03 0.049 . 1 . . . . A 68 VAL HB . 34812 1 642 . 1 . 1 68 68 VAL HG11 H 1 0.87 0.050 . 1 . . . . A 68 VAL HG11 . 34812 1 643 . 1 . 1 68 68 VAL HG12 H 1 0.87 0.050 . 1 . . . . A 68 VAL HG12 . 34812 1 644 . 1 . 1 68 68 VAL HG13 H 1 0.87 0.050 . 1 . . . . A 68 VAL HG13 . 34812 1 645 . 1 . 1 68 68 VAL HG21 H 1 0.88 0.037 . 1 . . . . A 68 VAL HG21 . 34812 1 646 . 1 . 1 68 68 VAL HG22 H 1 0.88 0.037 . 1 . . . . A 68 VAL HG22 . 34812 1 647 . 1 . 1 68 68 VAL HG23 H 1 0.88 0.037 . 1 . . . . A 68 VAL HG23 . 34812 1 648 . 1 . 1 68 68 VAL C C 13 176.18 0.143 . 1 . . . . A 68 VAL C . 34812 1 649 . 1 . 1 68 68 VAL CA C 13 56.55 0.214 . 1 . . . . A 68 VAL CA . 34812 1 650 . 1 . 1 68 68 VAL CB C 13 32.92 0.188 . 1 . . . . A 68 VAL CB . 34812 1 651 . 1 . 1 68 68 VAL CG1 C 13 21.07 0.193 . 1 . . . . A 68 VAL CG1 . 34812 1 652 . 1 . 1 68 68 VAL CG2 C 13 21.10 0.300 . 1 . . . . A 68 VAL CG2 . 34812 1 653 . 1 . 1 68 68 VAL N N 15 123.18 0.072 . 1 . . . . A 68 VAL N . 34812 1 654 . 1 . 1 69 69 THR H H 1 8.38 0.020 . 1 . . . . A 69 THR H . 34812 1 655 . 1 . 1 69 69 THR HA H 1 4.39 0.035 . 1 . . . . A 69 THR HA . 34812 1 656 . 1 . 1 69 69 THR HB H 1 4.11 0.056 . 1 . . . . A 69 THR HB . 34812 1 657 . 1 . 1 69 69 THR HG21 H 1 1.19 0.035 . 1 . . . . A 69 THR HG21 . 34812 1 658 . 1 . 1 69 69 THR HG22 H 1 1.19 0.035 . 1 . . . . A 69 THR HG22 . 34812 1 659 . 1 . 1 69 69 THR HG23 H 1 1.19 0.035 . 1 . . . . A 69 THR HG23 . 34812 1 660 . 1 . 1 69 69 THR C C 13 174.46 0.143 . 1 . . . . A 69 THR C . 34812 1 661 . 1 . 1 69 69 THR CA C 13 62.30 0.172 . 1 . . . . A 69 THR CA . 34812 1 662 . 1 . 1 69 69 THR CB C 13 70.05 0.168 . 1 . . . . A 69 THR CB . 34812 1 663 . 1 . 1 69 69 THR CG2 C 13 21.73 0.243 . 1 . . . . A 69 THR CG2 . 34812 1 664 . 1 . 1 69 69 THR N N 15 118.86 0.072 . 1 . . . . A 69 THR N . 34812 1 665 . 1 . 1 70 70 VAL H H 1 8.45 0.020 . 1 . . . . A 70 VAL H . 34812 1 666 . 1 . 1 70 70 VAL HA H 1 4.18 0.028 . 1 . . . . A 70 VAL HA . 34812 1 667 . 1 . 1 70 70 VAL HB H 1 2.07 0.026 . 1 . . . . A 70 VAL HB . 34812 1 668 . 1 . 1 70 70 VAL HG11 H 1 0.94 0.029 . 1 . . . . A 70 VAL HG11 . 34812 1 669 . 1 . 1 70 70 VAL HG12 H 1 0.94 0.029 . 1 . . . . A 70 VAL HG12 . 34812 1 670 . 1 . 1 70 70 VAL HG13 H 1 0.94 0.029 . 1 . . . . A 70 VAL HG13 . 34812 1 671 . 1 . 1 70 70 VAL HG21 H 1 0.94 0.036 . 1 . . . . A 70 VAL HG21 . 34812 1 672 . 1 . 1 70 70 VAL HG22 H 1 0.94 0.036 . 1 . . . . A 70 VAL HG22 . 34812 1 673 . 1 . 1 70 70 VAL HG23 H 1 0.94 0.036 . 1 . . . . A 70 VAL HG23 . 34812 1 674 . 1 . 1 70 70 VAL C C 13 176.23 0.143 . 1 . . . . A 70 VAL C . 34812 1 675 . 1 . 1 70 70 VAL CA C 13 62.45 0.169 . 1 . . . . A 70 VAL CA . 34812 1 676 . 1 . 1 70 70 VAL CB C 13 32.90 0.166 . 1 . . . . A 70 VAL CB . 34812 1 677 . 1 . 1 70 70 VAL CG1 C 13 20.85 0.191 . 1 . . . . A 70 VAL CG1 . 34812 1 678 . 1 . 1 70 70 VAL CG2 C 13 20.85 0.191 . 1 . . . . A 70 VAL CG2 . 34812 1 679 . 1 . 1 70 70 VAL N N 15 123.64 0.071 . 1 . . . . A 70 VAL N . 34812 1 680 . 1 . 1 71 71 SER H H 1 8.52 0.020 . 1 . . . . A 71 SER H . 34812 1 681 . 1 . 1 71 71 SER HA H 1 4.51 0.038 . 1 . . . . A 71 SER HA . 34812 1 682 . 1 . 1 71 71 SER HB2 H 1 3.85 0.038 . 1 . . . . A 71 SER HB2 . 34812 1 683 . 1 . 1 71 71 SER C C 13 174.51 0.143 . 1 . . . . A 71 SER C . 34812 1 684 . 1 . 1 71 71 SER CA C 13 58.74 0.236 . 1 . . . . A 71 SER CA . 34812 1 685 . 1 . 1 71 71 SER CB C 13 64.16 0.187 . 1 . . . . A 71 SER CB . 34812 1 686 . 1 . 1 71 71 SER N N 15 119.33 0.072 . 1 . . . . A 71 SER N . 34812 1 687 . 1 . 1 72 72 GLU H H 1 8.50 0.020 . 1 . . . . A 72 GLU H . 34812 1 688 . 1 . 1 72 72 GLU HA H 1 4.39 0.037 . 1 . . . . A 72 GLU HA . 34812 1 689 . 1 . 1 72 72 GLU HB2 H 1 2.00 0.029 . 1 . . . . A 72 GLU HB2 . 34812 1 690 . 1 . 1 72 72 GLU HG2 H 1 2.38 0.041 . 1 . . . . A 72 GLU HG2 . 34812 1 691 . 1 . 1 72 72 GLU C C 13 176.02 0.143 . 1 . . . . A 72 GLU C . 34812 1 692 . 1 . 1 72 72 GLU CA C 13 55.95 0.197 . 1 . . . . A 72 GLU CA . 34812 1 693 . 1 . 1 72 72 GLU CB C 13 29.29 0.176 . 1 . . . . A 72 GLU CB . 34812 1 694 . 1 . 1 72 72 GLU CG C 13 33.62 0.216 . 1 . . . . A 72 GLU CG . 34812 1 695 . 1 . 1 72 72 GLU N N 15 122.67 0.072 . 1 . . . . A 72 GLU N . 34812 1 696 . 1 . 1 73 73 VAL H H 1 8.27 0.030 . 1 . . . . A 73 VAL H . 34812 1 697 . 1 . 1 73 73 VAL HA H 1 4.08 0.029 . 1 . . . . A 73 VAL HA . 34812 1 698 . 1 . 1 73 73 VAL HB H 1 2.03 0.030 . 1 . . . . A 73 VAL HB . 34812 1 699 . 1 . 1 73 73 VAL HG11 H 1 0.93 0.029 . 1 . . . . A 73 VAL HG11 . 34812 1 700 . 1 . 1 73 73 VAL HG12 H 1 0.93 0.029 . 1 . . . . A 73 VAL HG12 . 34812 1 701 . 1 . 1 73 73 VAL HG13 H 1 0.93 0.029 . 1 . . . . A 73 VAL HG13 . 34812 1 702 . 1 . 1 73 73 VAL HG21 H 1 0.93 0.035 . 1 . . . . A 73 VAL HG21 . 34812 1 703 . 1 . 1 73 73 VAL HG22 H 1 0.93 0.035 . 1 . . . . A 73 VAL HG22 . 34812 1 704 . 1 . 1 73 73 VAL HG23 H 1 0.93 0.035 . 1 . . . . A 73 VAL HG23 . 34812 1 705 . 1 . 1 73 73 VAL C C 13 176.25 0.143 . 1 . . . . A 73 VAL C . 34812 1 706 . 1 . 1 73 73 VAL CA C 13 62.58 0.183 . 1 . . . . A 73 VAL CA . 34812 1 707 . 1 . 1 73 73 VAL CB C 13 32.63 0.161 . 1 . . . . A 73 VAL CB . 34812 1 708 . 1 . 1 73 73 VAL CG1 C 13 20.97 0.186 . 1 . . . . A 73 VAL CG1 . 34812 1 709 . 1 . 1 73 73 VAL N N 15 122.04 0.072 . 1 . . . . A 73 VAL N . 34812 1 710 . 1 . 1 74 74 VAL H H 1 8.44 0.020 . 1 . . . . A 74 VAL H . 34812 1 711 . 1 . 1 74 74 VAL HA H 1 4.16 0.028 . 1 . . . . A 74 VAL HA . 34812 1 712 . 1 . 1 74 74 VAL HB H 1 2.05 0.030 . 1 . . . . A 74 VAL HB . 34812 1 713 . 1 . 1 74 74 VAL HG11 H 1 0.92 0.030 . 1 . . . . A 74 VAL HG11 . 34812 1 714 . 1 . 1 74 74 VAL HG12 H 1 0.92 0.030 . 1 . . . . A 74 VAL HG12 . 34812 1 715 . 1 . 1 74 74 VAL HG13 H 1 0.92 0.030 . 1 . . . . A 74 VAL HG13 . 34812 1 716 . 1 . 1 74 74 VAL HG21 H 1 0.91 0.036 . 1 . . . . A 74 VAL HG21 . 34812 1 717 . 1 . 1 74 74 VAL HG22 H 1 0.91 0.036 . 1 . . . . A 74 VAL HG22 . 34812 1 718 . 1 . 1 74 74 VAL HG23 H 1 0.91 0.036 . 1 . . . . A 74 VAL HG23 . 34812 1 719 . 1 . 1 74 74 VAL C C 13 175.95 0.143 . 1 . . . . A 74 VAL C . 34812 1 720 . 1 . 1 74 74 VAL CA C 13 62.31 0.165 . 1 . . . . A 74 VAL CA . 34812 1 721 . 1 . 1 74 74 VAL CB C 13 32.73 0.200 . 1 . . . . A 74 VAL CB . 34812 1 722 . 1 . 1 74 74 VAL CG1 C 13 20.94 0.193 . 1 . . . . A 74 VAL CG1 . 34812 1 723 . 1 . 1 74 74 VAL N N 15 124.94 0.072 . 1 . . . . A 74 VAL N . 34812 1 724 . 1 . 1 75 75 SER H H 1 8.62 0.020 . 1 . . . . A 75 SER H . 34812 1 725 . 1 . 1 75 75 SER HA H 1 4.79 0.029 . 1 . . . . A 75 SER HA . 34812 1 726 . 1 . 1 75 75 SER HB2 H 1 3.89 0.030 . 1 . . . . A 75 SER HB2 . 34812 1 727 . 1 . 1 75 75 SER CA C 13 56.61 0.192 . 1 . . . . A 75 SER CA . 34812 1 728 . 1 . 1 75 75 SER CB C 13 63.44 0.194 . 1 . . . . A 75 SER CB . 34812 1 729 . 1 . 1 75 75 SER N N 15 121.72 0.072 . 1 . . . . A 75 SER N . 34812 1 730 . 1 . 1 76 76 PRO HA H 1 4.42 0.031 . 1 . . . . A 76 PRO HA . 34812 1 731 . 1 . 1 76 76 PRO HB2 H 1 2.30 0.030 . 1 . . . . A 76 PRO HB2 . 34812 1 732 . 1 . 1 76 76 PRO HG2 H 1 2.02 0.034 . 1 . . . . A 76 PRO HG2 . 34812 1 733 . 1 . 1 76 76 PRO HD2 H 1 3.82 0.031 . 1 . . . . A 76 PRO HD2 . 34812 1 734 . 1 . 1 76 76 PRO C C 13 177.19 0.143 . 1 . . . . A 76 PRO C . 34812 1 735 . 1 . 1 76 76 PRO CA C 13 63.73 0.166 . 1 . . . . A 76 PRO CA . 34812 1 736 . 1 . 1 76 76 PRO CB C 13 32.10 0.165 . 1 . . . . A 76 PRO CB . 34812 1 737 . 1 . 1 76 76 PRO CG C 13 27.47 0.191 . 1 . . . . A 76 PRO CG . 34812 1 738 . 1 . 1 76 76 PRO CD C 13 50.80 0.186 . 1 . . . . A 76 PRO CD . 34812 1 739 . 1 . 1 77 77 GLU H H 1 8.47 0.020 . 1 . . . . A 77 GLU H . 34812 1 740 . 1 . 1 77 77 GLU HA H 1 4.23 0.025 . 1 . . . . A 77 GLU HA . 34812 1 741 . 1 . 1 77 77 GLU HB2 H 1 1.96 0.025 . 1 . . . . A 77 GLU HB2 . 34812 1 742 . 1 . 1 77 77 GLU HG2 H 1 2.30 0.025 . 1 . . . . A 77 GLU HG2 . 34812 1 743 . 1 . 1 77 77 GLU C C 13 176.39 0.143 . 1 . . . . A 77 GLU C . 34812 1 744 . 1 . 1 77 77 GLU CA C 13 56.77 0.161 . 1 . . . . A 77 GLU CA . 34812 1 745 . 1 . 1 77 77 GLU CB C 13 28.96 0.163 . 1 . . . . A 77 GLU CB . 34812 1 746 . 1 . 1 77 77 GLU CG C 13 33.77 0.186 . 1 . . . . A 77 GLU CG . 34812 1 747 . 1 . 1 77 77 GLU N N 15 119.37 0.072 . 1 . . . . A 77 GLU N . 34812 1 748 . 1 . 1 78 78 TYR H H 1 8.17 0.020 . 1 . . . . A 78 TYR H . 34812 1 749 . 1 . 1 78 78 TYR HA H 1 4.56 0.025 . 1 . . . . A 78 TYR HA . 34812 1 750 . 1 . 1 78 78 TYR HB2 H 1 3.05 0.027 . 1 . . . . A 78 TYR HB2 . 34812 1 751 . 1 . 1 78 78 TYR C C 13 176.13 0.143 . 1 . . . . A 78 TYR C . 34812 1 752 . 1 . 1 78 78 TYR CA C 13 58.55 0.183 . 1 . . . . A 78 TYR CA . 34812 1 753 . 1 . 1 78 78 TYR CB C 13 38.65 0.159 . 1 . . . . A 78 TYR CB . 34812 1 754 . 1 . 1 78 78 TYR N N 15 120.21 0.072 . 1 . . . . A 78 TYR N . 34812 1 755 . 1 . 1 79 79 LEU H H 1 8.10 0.020 . 1 . . . . A 79 LEU H . 34812 1 756 . 1 . 1 79 79 LEU HA H 1 4.24 0.025 . 1 . . . . A 79 LEU HA . 34812 1 757 . 1 . 1 79 79 LEU HB2 H 1 1.57 0.028 . 1 . . . . A 79 LEU HB2 . 34812 1 758 . 1 . 1 79 79 LEU HG H 1 1.54 0.029 . 1 . . . . A 79 LEU HG . 34812 1 759 . 1 . 1 79 79 LEU HD11 H 1 0.89 0.030 . 1 . . . . A 79 LEU HD11 . 34812 1 760 . 1 . 1 79 79 LEU HD12 H 1 0.89 0.030 . 1 . . . . A 79 LEU HD12 . 34812 1 761 . 1 . 1 79 79 LEU HD13 H 1 0.89 0.030 . 1 . . . . A 79 LEU HD13 . 34812 1 762 . 1 . 1 79 79 LEU HD21 H 1 0.87 0.039 . 1 . . . . A 79 LEU HD21 . 34812 1 763 . 1 . 1 79 79 LEU HD22 H 1 0.87 0.039 . 1 . . . . A 79 LEU HD22 . 34812 1 764 . 1 . 1 79 79 LEU HD23 H 1 0.87 0.039 . 1 . . . . A 79 LEU HD23 . 34812 1 765 . 1 . 1 79 79 LEU C C 13 177.11 0.143 . 1 . . . . A 79 LEU C . 34812 1 766 . 1 . 1 79 79 LEU CA C 13 55.63 0.162 . 1 . . . . A 79 LEU CA . 34812 1 767 . 1 . 1 79 79 LEU CB C 13 42.40 0.160 . 1 . . . . A 79 LEU CB . 34812 1 768 . 1 . 1 79 79 LEU CG C 13 26.88 0.190 . 1 . . . . A 79 LEU CG . 34812 1 769 . 1 . 1 79 79 LEU CD1 C 13 24.78 0.209 . 1 . . . . A 79 LEU CD1 . 34812 1 770 . 1 . 1 79 79 LEU CD2 C 13 23.60 0.300 . 1 . . . . A 79 LEU CD2 . 34812 1 771 . 1 . 1 79 79 LEU N N 15 122.79 0.072 . 1 . . . . A 79 LEU N . 34812 1 772 . 1 . 1 80 80 ASP H H 1 8.35 0.020 . 1 . . . . A 80 ASP H . 34812 1 773 . 1 . 1 80 80 ASP HA H 1 4.59 0.025 . 1 . . . . A 80 ASP HA . 34812 1 774 . 1 . 1 80 80 ASP HB2 H 1 2.81 0.028 . 1 . . . . A 80 ASP HB2 . 34812 1 775 . 1 . 1 80 80 ASP C C 13 176.24 0.143 . 1 . . . . A 80 ASP C . 34812 1 776 . 1 . 1 80 80 ASP CA C 13 53.92 0.165 . 1 . . . . A 80 ASP CA . 34812 1 777 . 1 . 1 80 80 ASP CB C 13 39.58 0.160 . 1 . . . . A 80 ASP CB . 34812 1 778 . 1 . 1 80 80 ASP N N 15 119.61 0.071 . 1 . . . . A 80 ASP N . 34812 1 779 . 1 . 1 81 81 MET H H 1 8.37 0.020 . 1 . . . . A 81 MET H . 34812 1 780 . 1 . 1 81 81 MET HA H 1 4.46 0.030 . 1 . . . . A 81 MET HA . 34812 1 781 . 1 . 1 81 81 MET HB2 H 1 2.10 0.032 . 1 . . . . A 81 MET HB2 . 34812 1 782 . 1 . 1 81 81 MET HG2 H 1 2.57 0.028 . 1 . . . . A 81 MET HG2 . 34812 1 783 . 1 . 1 81 81 MET HE1 H 1 2.10 0.031 . 1 . . . . A 81 MET HE1 . 34812 1 784 . 1 . 1 81 81 MET HE2 H 1 2.10 0.031 . 1 . . . . A 81 MET HE2 . 34812 1 785 . 1 . 1 81 81 MET HE3 H 1 2.10 0.031 . 1 . . . . A 81 MET HE3 . 34812 1 786 . 1 . 1 81 81 MET C C 13 176.67 0.143 . 1 . . . . A 81 MET C . 34812 1 787 . 1 . 1 81 81 MET CA C 13 55.75 0.176 . 1 . . . . A 81 MET CA . 34812 1 788 . 1 . 1 81 81 MET CB C 13 39.55 0.240 . 1 . . . . A 81 MET CB . 34812 1 789 . 1 . 1 81 81 MET CG C 13 31.98 0.187 . 1 . . . . A 81 MET CG . 34812 1 790 . 1 . 1 81 81 MET CE C 13 17.08 0.256 . 1 . . . . A 81 MET CE . 34812 1 791 . 1 . 1 81 81 MET N N 15 120.82 0.072 . 1 . . . . A 81 MET N . 34812 1 792 . 1 . 1 82 82 ARG H H 1 8.27 0.020 . 1 . . . . A 82 ARG H . 34812 1 793 . 1 . 1 82 82 ARG HA H 1 4.30 0.028 . 1 . . . . A 82 ARG HA . 34812 1 794 . 1 . 1 82 82 ARG HB2 H 1 1.86 0.026 . 1 . . . . A 82 ARG HB2 . 34812 1 795 . 1 . 1 82 82 ARG HG2 H 1 1.64 0.032 . 1 . . . . A 82 ARG HG2 . 34812 1 796 . 1 . 1 82 82 ARG HD2 H 1 3.19 0.030 . 1 . . . . A 82 ARG HD2 . 34812 1 797 . 1 . 1 82 82 ARG C C 13 176.43 0.143 . 1 . . . . A 82 ARG C . 34812 1 798 . 1 . 1 82 82 ARG CA C 13 56.34 0.178 . 1 . . . . A 82 ARG CA . 34812 1 799 . 1 . 1 82 82 ARG CB C 13 30.50 0.184 . 1 . . . . A 82 ARG CB . 34812 1 800 . 1 . 1 82 82 ARG CG C 13 27.04 0.191 . 1 . . . . A 82 ARG CG . 34812 1 801 . 1 . 1 82 82 ARG CD C 13 43.40 0.187 . 1 . . . . A 82 ARG CD . 34812 1 802 . 1 . 1 82 82 ARG N N 15 120.90 0.072 . 1 . . . . A 82 ARG N . 34812 1 803 . 1 . 1 83 83 ARG H H 1 8.39 0.020 . 1 . . . . A 83 ARG H . 34812 1 804 . 1 . 1 83 83 ARG HA H 1 4.34 0.028 . 1 . . . . A 83 ARG HA . 34812 1 805 . 1 . 1 83 83 ARG HB2 H 1 1.84 0.028 . 1 . . . . A 83 ARG HB2 . 34812 1 806 . 1 . 1 83 83 ARG HG2 H 1 1.67 0.039 . 1 . . . . A 83 ARG HG2 . 34812 1 807 . 1 . 1 83 83 ARG HD2 H 1 3.20 0.029 . 1 . . . . A 83 ARG HD2 . 34812 1 808 . 1 . 1 83 83 ARG C C 13 175.70 0.143 . 1 . . . . A 83 ARG C . 34812 1 809 . 1 . 1 83 83 ARG CA C 13 56.25 0.178 . 1 . . . . A 83 ARG CA . 34812 1 810 . 1 . 1 83 83 ARG CB C 13 30.69 0.183 . 1 . . . . A 83 ARG CB . 34812 1 811 . 1 . 1 83 83 ARG CG C 13 27.05 0.191 . 1 . . . . A 83 ARG CG . 34812 1 812 . 1 . 1 83 83 ARG CD C 13 43.36 0.188 . 1 . . . . A 83 ARG CD . 34812 1 813 . 1 . 1 83 83 ARG N N 15 122.23 0.072 . 1 . . . . A 83 ARG N . 34812 1 stop_ save_