data_51532 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51532 _Entry.Title ; NMR structure of DNAJA1 amino acids 1-107 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-26 _Entry.Accession_date 2022-07-26 _Entry.Last_release_date 2022-07-26 _Entry.Original_release_date 2022-07-26 _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 _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 Heidi Roth . E. . . 51532 2 Robert Powers . . . . 51532 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51532 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 420 51532 '15N chemical shifts' 89 51532 '1H chemical shifts' 587 51532 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 . . 2022-10-31 . original BMRB . 51532 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51532 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36291603 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Leveraging the Structure of DNAJA1 to Discover Novel Potential Pancreatic Cancer Therapies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 1391 _Citation.Page_last 1391 _Citation.Year 2022 _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 Heidi Roth . E. . . 51532 1 2 Aline 'De Lima Leite' . . . . 51532 1 3 Nick Palermo . . . . 51532 1 4 Robert Powers . . . . 51532 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNAJA1, Pancreatic cancer, Molegro virtual docker, drug discovery, Hsp40' 51532 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51532 _Assembly.ID 1 _Assembly.Name 'DNAJA1-107 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14100 _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 'DNAJA1-107 monomer' 1 $entity_1 . . yes native no no . . . 51532 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51532 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DVLGVKPNATQEELKKAYRK LALKYHPDKNPNEGEKFKQI SQAYEVLSDAKKRELYDKGG EQAIKEGGAGGGFGSPMDIF DMFFGGGGRMQRERRGKNV ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 19 ASP . 51532 1 2 20 VAL . 51532 1 3 21 LEU . 51532 1 4 22 GLY . 51532 1 5 23 VAL . 51532 1 6 24 LYS . 51532 1 7 25 PRO . 51532 1 8 26 ASN . 51532 1 9 27 ALA . 51532 1 10 28 THR . 51532 1 11 29 GLN . 51532 1 12 30 GLU . 51532 1 13 31 GLU . 51532 1 14 32 LEU . 51532 1 15 33 LYS . 51532 1 16 34 LYS . 51532 1 17 35 ALA . 51532 1 18 36 TYR . 51532 1 19 37 ARG . 51532 1 20 38 LYS . 51532 1 21 39 LEU . 51532 1 22 40 ALA . 51532 1 23 41 LEU . 51532 1 24 42 LYS . 51532 1 25 43 TYR . 51532 1 26 44 HIS . 51532 1 27 45 PRO . 51532 1 28 46 ASP . 51532 1 29 47 LYS . 51532 1 30 48 ASN . 51532 1 31 49 PRO . 51532 1 32 50 ASN . 51532 1 33 51 GLU . 51532 1 34 52 GLY . 51532 1 35 53 GLU . 51532 1 36 54 LYS . 51532 1 37 55 PHE . 51532 1 38 56 LYS . 51532 1 39 57 GLN . 51532 1 40 58 ILE . 51532 1 41 59 SER . 51532 1 42 60 GLN . 51532 1 43 61 ALA . 51532 1 44 62 TYR . 51532 1 45 63 GLU . 51532 1 46 64 VAL . 51532 1 47 65 LEU . 51532 1 48 66 SER . 51532 1 49 67 ASP . 51532 1 50 68 ALA . 51532 1 51 69 LYS . 51532 1 52 70 LYS . 51532 1 53 71 ARG . 51532 1 54 72 GLU . 51532 1 55 73 LEU . 51532 1 56 74 TYR . 51532 1 57 75 ASP . 51532 1 58 76 LYS . 51532 1 59 77 GLY . 51532 1 60 78 GLY . 51532 1 61 79 GLU . 51532 1 62 80 GLN . 51532 1 63 81 ALA . 51532 1 64 82 ILE . 51532 1 65 83 LYS . 51532 1 66 84 GLU . 51532 1 67 85 GLY . 51532 1 68 86 GLY . 51532 1 69 87 ALA . 51532 1 70 88 GLY . 51532 1 71 89 GLY . 51532 1 72 90 GLY . 51532 1 73 91 PHE . 51532 1 74 92 GLY . 51532 1 75 93 SER . 51532 1 76 94 PRO . 51532 1 77 95 MET . 51532 1 78 96 ASP . 51532 1 79 97 ILE . 51532 1 80 98 PHE . 51532 1 81 99 ASP . 51532 1 82 100 MET . 51532 1 83 101 PHE . 51532 1 84 102 PHE . 51532 1 85 103 GLY . 51532 1 86 104 GLY . 51532 1 87 105 GLY . 51532 1 88 106 GLY . 51532 1 89 107 ARG . 51532 1 90 108 MET . 51532 1 91 109 GLN . 51532 1 92 110 ARG . 51532 1 93 111 GLU . 51532 1 94 112 ARG . 51532 1 95 113 ARG . 51532 1 96 114 GLY . 51532 1 97 115 LYS . 51532 1 98 116 ASN . 51532 1 99 117 VAL . 51532 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 . ASP 1 1 51532 1 . VAL 2 2 51532 1 . LEU 3 3 51532 1 . GLY 4 4 51532 1 . VAL 5 5 51532 1 . LYS 6 6 51532 1 . PRO 7 7 51532 1 . ASN 8 8 51532 1 . ALA 9 9 51532 1 . THR 10 10 51532 1 . GLN 11 11 51532 1 . GLU 12 12 51532 1 . GLU 13 13 51532 1 . LEU 14 14 51532 1 . LYS 15 15 51532 1 . LYS 16 16 51532 1 . ALA 17 17 51532 1 . TYR 18 18 51532 1 . ARG 19 19 51532 1 . LYS 20 20 51532 1 . LEU 21 21 51532 1 . ALA 22 22 51532 1 . LEU 23 23 51532 1 . LYS 24 24 51532 1 . TYR 25 25 51532 1 . HIS 26 26 51532 1 . PRO 27 27 51532 1 . ASP 28 28 51532 1 . LYS 29 29 51532 1 . ASN 30 30 51532 1 . PRO 31 31 51532 1 . ASN 32 32 51532 1 . GLU 33 33 51532 1 . GLY 34 34 51532 1 . GLU 35 35 51532 1 . LYS 36 36 51532 1 . PHE 37 37 51532 1 . LYS 38 38 51532 1 . GLN 39 39 51532 1 . ILE 40 40 51532 1 . SER 41 41 51532 1 . GLN 42 42 51532 1 . ALA 43 43 51532 1 . TYR 44 44 51532 1 . GLU 45 45 51532 1 . VAL 46 46 51532 1 . LEU 47 47 51532 1 . SER 48 48 51532 1 . ASP 49 49 51532 1 . ALA 50 50 51532 1 . LYS 51 51 51532 1 . LYS 52 52 51532 1 . ARG 53 53 51532 1 . GLU 54 54 51532 1 . LEU 55 55 51532 1 . TYR 56 56 51532 1 . ASP 57 57 51532 1 . LYS 58 58 51532 1 . GLY 59 59 51532 1 . GLY 60 60 51532 1 . GLU 61 61 51532 1 . GLN 62 62 51532 1 . ALA 63 63 51532 1 . ILE 64 64 51532 1 . LYS 65 65 51532 1 . GLU 66 66 51532 1 . GLY 67 67 51532 1 . GLY 68 68 51532 1 . ALA 69 69 51532 1 . GLY 70 70 51532 1 . GLY 71 71 51532 1 . GLY 72 72 51532 1 . PHE 73 73 51532 1 . GLY 74 74 51532 1 . SER 75 75 51532 1 . PRO 76 76 51532 1 . MET 77 77 51532 1 . ASP 78 78 51532 1 . ILE 79 79 51532 1 . PHE 80 80 51532 1 . ASP 81 81 51532 1 . MET 82 82 51532 1 . PHE 83 83 51532 1 . PHE 84 84 51532 1 . GLY 85 85 51532 1 . GLY 86 86 51532 1 . GLY 87 87 51532 1 . GLY 88 88 51532 1 . ARG 89 89 51532 1 . MET 90 90 51532 1 . GLN 91 91 51532 1 . ARG 92 92 51532 1 . GLU 93 93 51532 1 . ARG 94 94 51532 1 . ARG 95 95 51532 1 . GLY 96 96 51532 1 . LYS 97 97 51532 1 . ASN 98 98 51532 1 . VAL 99 99 51532 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51532 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51532 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51532 _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' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET15_NESG . . . 51532 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51532 _Sample.ID 1 _Sample.Name 13C-15N-DNAJA1-107 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 'DNAJA1-107 monomer' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51532 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51532 1 3 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51532 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51532 _Sample.ID 2 _Sample.Name D2O-13C-15N-DNAJA1-107 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'DNAJA1-107 monomer' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51532 2 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51532 2 3 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51532 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 51532 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_conditions _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' 105 . mM 51532 1 pH 6.5 . pH 51532 1 pressure 1 . atm 51532 1 temperature 298 . K 51532 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51532 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51532 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51532 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51532 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51532 _Software.ID 3 _Software.Type . _Software.Name CS-Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51532 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51532 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 51532 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51532 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51532 5 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 51532 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51532 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 2 '2D 1H-13C HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 6 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 7 '3D HCC(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 8 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 9 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 10 '3D CC(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 11 '3D HCCH-COSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 1 12 '3D 1H-13C NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51532 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 51532 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shift Reference' _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 water 'methyl carbons' . . . . ppm 45 internal direct 1 . . . . . 51532 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51532 1 N 15 water nitrogen . . . . ppm 120 internal direct 1 . . . . . 51532 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 51532 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Chemical Shift List' _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' . . . 51532 1 2 '2D 1H-13C HSQC' . . . 51532 1 3 '3D CBCA(CO)NH' . . . 51532 1 4 '3D HNCACB' . . . 51532 1 5 '3D HN(CA)CO' . . . 51532 1 6 '3D HNCO' . . . 51532 1 7 '3D HCC(CO)NH' . . . 51532 1 8 '3D HCCH-TOCSY' . . . 51532 1 9 '3D 1H-15N NOESY' . . . 51532 1 11 '3D HCCH-COSY' . . . 51532 1 12 '3D 1H-13C NOESY' . . . 51532 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 $software_2 . . 51532 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 ASP HA H 1 4.44618 0.000284 . 1 . . . . . 19 ASP HA . 51532 1 2 . 1 . 1 1 1 ASP HB2 H 1 3.12848 0 . 2 . . . . . 19 ASP HB2 . 51532 1 3 . 1 . 1 1 1 ASP HB3 H 1 3.12848 0 . 2 . . . . . 19 ASP HB3 . 51532 1 4 . 1 . 1 2 2 VAL H H 1 8.50351 0.00605 . 1 . . . . . 20 VAL H . 51532 1 5 . 1 . 1 2 2 VAL HA H 1 3.93985 0.01245 . 1 . . . . . 20 VAL HA . 51532 1 6 . 1 . 1 2 2 VAL HB H 1 2.30468 0.01888 . 1 . . . . . 20 VAL HB . 51532 1 7 . 1 . 1 2 2 VAL HG11 H 1 1.1901 0.01496 . 2 . . . . . 20 VAL HG11 . 51532 1 8 . 1 . 1 2 2 VAL HG12 H 1 1.1901 0.01496 . 2 . . . . . 20 VAL HG12 . 51532 1 9 . 1 . 1 2 2 VAL HG13 H 1 1.1901 0.01496 . 2 . . . . . 20 VAL HG13 . 51532 1 10 . 1 . 1 2 2 VAL HG21 H 1 0.97579 0.01205 . 2 . . . . . 20 VAL HG21 . 51532 1 11 . 1 . 1 2 2 VAL HG22 H 1 0.97579 0.01205 . 2 . . . . . 20 VAL HG22 . 51532 1 12 . 1 . 1 2 2 VAL HG23 H 1 0.97579 0.01205 . 2 . . . . . 20 VAL HG23 . 51532 1 13 . 1 . 1 2 2 VAL C C 13 175.5751 0.01699 . 1 . . . . . 20 VAL C . 51532 1 14 . 1 . 1 2 2 VAL CA C 13 65.41267 0.05738 . 1 . . . . . 20 VAL CA . 51532 1 15 . 1 . 1 2 2 VAL CB C 13 31.51793 0.09139 . 1 . . . . . 20 VAL CB . 51532 1 16 . 1 . 1 2 2 VAL CG1 C 13 22.23703 0.0000685 . 2 . . . . . 20 VAL CG1 . 51532 1 17 . 1 . 1 2 2 VAL CG2 C 13 22.23703 0.0000685 . 2 . . . . . 20 VAL CG2 . 51532 1 18 . 1 . 1 2 2 VAL N N 15 119.80762 0.03878 . 1 . . . . . 20 VAL N . 51532 1 19 . 1 . 1 3 3 LEU H H 1 6.78844 0.00783 . 1 . . . . . 21 LEU H . 51532 1 20 . 1 . 1 3 3 LEU HA H 1 4.35113 0.01199 . 1 . . . . . 21 LEU HA . 51532 1 21 . 1 . 1 3 3 LEU HB2 H 1 1.80755 0.01396 . 1 . . . . . 21 LEU HB2 . 51532 1 22 . 1 . 1 3 3 LEU HB3 H 1 2.16944 0.01013 . 1 . . . . . 21 LEU HB3 . 51532 1 23 . 1 . 1 3 3 LEU HG H 1 1.59357 0.00904 . 1 . . . . . 21 LEU HG . 51532 1 24 . 1 . 1 3 3 LEU HD11 H 1 0.95306 0.02351 . 2 . . . . . 21 LEU HD11 . 51532 1 25 . 1 . 1 3 3 LEU HD12 H 1 0.95306 0.02351 . 2 . . . . . 21 LEU HD12 . 51532 1 26 . 1 . 1 3 3 LEU HD13 H 1 0.95306 0.02351 . 2 . . . . . 21 LEU HD13 . 51532 1 27 . 1 . 1 3 3 LEU C C 13 176.56316 0.00772 . 1 . . . . . 21 LEU C . 51532 1 28 . 1 . 1 3 3 LEU CA C 13 54.38139 0.03356 . 1 . . . . . 21 LEU CA . 51532 1 29 . 1 . 1 3 3 LEU CB C 13 42.97796 0.04073 . 1 . . . . . 21 LEU CB . 51532 1 30 . 1 . 1 3 3 LEU CG C 13 26.82683 0.00701 . 1 . . . . . 21 LEU CG . 51532 1 31 . 1 . 1 3 3 LEU CD1 C 13 23.22563 0.00844 . 2 . . . . . 21 LEU CD1 . 51532 1 32 . 1 . 1 3 3 LEU CD2 C 13 23.22563 0.00844 . 2 . . . . . 21 LEU CD2 . 51532 1 33 . 1 . 1 3 3 LEU N N 15 116.5371 0.01902 . 1 . . . . . 21 LEU N . 51532 1 34 . 1 . 1 4 4 GLY H H 1 7.97037 0.00539 . 1 . . . . . 22 GLY H . 51532 1 35 . 1 . 1 4 4 GLY HA2 H 1 3.91612 0.01566 . 2 . . . . . 22 GLY HA2 . 51532 1 36 . 1 . 1 4 4 GLY HA3 H 1 3.98729 0.00254 . 2 . . . . . 22 GLY HA3 . 51532 1 37 . 1 . 1 4 4 GLY C C 13 177.04356 0.00951 . 1 . . . . . 22 GLY C . 51532 1 38 . 1 . 1 4 4 GLY CA C 13 46.40829 0.03558 . 1 . . . . . 22 GLY CA . 51532 1 39 . 1 . 1 4 4 GLY N N 15 108.0081 0.03402 . 1 . . . . . 22 GLY N . 51532 1 40 . 1 . 1 5 5 VAL H H 1 7.82909 0.00559 . 1 . . . . . 23 VAL H . 51532 1 41 . 1 . 1 5 5 VAL HA H 1 3.92943 0.00691 . 1 . . . . . 23 VAL HA . 51532 1 42 . 1 . 1 5 5 VAL HB H 1 1.58864 0.02039 . 1 . . . . . 23 VAL HB . 51532 1 43 . 1 . 1 5 5 VAL HG11 H 1 1.08919 0.09521 . 2 . . . . . 23 VAL HG11 . 51532 1 44 . 1 . 1 5 5 VAL HG12 H 1 1.08919 0.09521 . 2 . . . . . 23 VAL HG12 . 51532 1 45 . 1 . 1 5 5 VAL HG13 H 1 1.08919 0.09521 . 2 . . . . . 23 VAL HG13 . 51532 1 46 . 1 . 1 5 5 VAL HG21 H 1 0.75034 0.00658 . 2 . . . . . 23 VAL HG21 . 51532 1 47 . 1 . 1 5 5 VAL HG22 H 1 0.75034 0.00658 . 2 . . . . . 23 VAL HG22 . 51532 1 48 . 1 . 1 5 5 VAL HG23 H 1 0.75034 0.00658 . 2 . . . . . 23 VAL HG23 . 51532 1 49 . 1 . 1 5 5 VAL C C 13 177.5906 0 . 1 . . . . . 23 VAL C . 51532 1 50 . 1 . 1 5 5 VAL CA C 13 58.31171 0.09817 . 1 . . . . . 23 VAL CA . 51532 1 51 . 1 . 1 5 5 VAL CB C 13 34.85564 0.00838 . 1 . . . . . 23 VAL CB . 51532 1 52 . 1 . 1 5 5 VAL N N 15 110.65728 0.04665 . 1 . . . . . 23 VAL N . 51532 1 53 . 1 . 1 7 7 PRO HA H 1 3.95601 0 . 1 . . . . . 25 PRO HA . 51532 1 54 . 1 . 1 7 7 PRO HB2 H 1 2.23111 0.05525 . 1 . . . . . 25 PRO HB2 . 51532 1 55 . 1 . 1 7 7 PRO HB3 H 1 1.83589 0.04339 . 1 . . . . . 25 PRO HB3 . 51532 1 56 . 1 . 1 7 7 PRO HD2 H 1 3.565 0 . 1 . . . . . 25 PRO HD2 . 51532 1 57 . 1 . 1 7 7 PRO HD3 H 1 3.470 0.05227 . 1 . . . . . 25 PRO HD3 . 51532 1 58 . 1 . 1 7 7 PRO C C 13 177.33989 0.00609 . 1 . . . . . 25 PRO C . 51532 1 59 . 1 . 1 7 7 PRO CA C 13 63.25367 0.03418 . 1 . . . . . 25 PRO CA . 51532 1 60 . 1 . 1 7 7 PRO CB C 13 32.18342 0.0444 . 1 . . . . . 25 PRO CB . 51532 1 61 . 1 . 1 7 7 PRO CG C 13 27.99306 0.0364 . 1 . . . . . 25 PRO CG . 51532 1 62 . 1 . 1 7 7 PRO CD C 13 50.24574 0.03207 . 1 . . . . . 25 PRO CD . 51532 1 63 . 1 . 1 8 8 ASN H H 1 7.17893 0.00726 . 1 . . . . . 26 ASN H . 51532 1 64 . 1 . 1 8 8 ASN HA H 1 4.4802 0.018 . 1 . . . . . 26 ASN HA . 51532 1 65 . 1 . 1 8 8 ASN HB2 H 1 2.97153 0.01293 . 1 . . . . . 26 ASN HB2 . 51532 1 66 . 1 . 1 8 8 ASN HB3 H 1 2.45891 0.02615 . 1 . . . . . 26 ASN HB3 . 51532 1 67 . 1 . 1 8 8 ASN C C 13 176.67258 0.00196 . 1 . . . . . 26 ASN C . 51532 1 68 . 1 . 1 8 8 ASN CA C 13 51.4469 0.08255 . 1 . . . . . 26 ASN CA . 51532 1 69 . 1 . 1 8 8 ASN CB C 13 36.73251 0.02871 . 1 . . . . . 26 ASN CB . 51532 1 70 . 1 . 1 8 8 ASN N N 15 111.32638 0.02277 . 1 . . . . . 26 ASN N . 51532 1 71 . 1 . 1 9 9 ALA H H 1 7.68872 0.0062 . 1 . . . . . 27 ALA H . 51532 1 72 . 1 . 1 9 9 ALA HA H 1 4.40017 0.01312 . 1 . . . . . 27 ALA HA . 51532 1 73 . 1 . 1 9 9 ALA HB1 H 1 1.54155 0.0193 . 1 . . . . . 27 ALA HB1 . 51532 1 74 . 1 . 1 9 9 ALA HB2 H 1 1.54155 0.0193 . 1 . . . . . 27 ALA HB2 . 51532 1 75 . 1 . 1 9 9 ALA HB3 H 1 1.54155 0.0193 . 1 . . . . . 27 ALA HB3 . 51532 1 76 . 1 . 1 9 9 ALA C C 13 173.61082 0.0091 . 1 . . . . . 27 ALA C . 51532 1 77 . 1 . 1 9 9 ALA CA C 13 53.02747 0.07285 . 1 . . . . . 27 ALA CA . 51532 1 78 . 1 . 1 9 9 ALA CB C 13 19.17504 0.04918 . 1 . . . . . 27 ALA CB . 51532 1 79 . 1 . 1 9 9 ALA N N 15 122.59259 0.04361 . 1 . . . . . 27 ALA N . 51532 1 80 . 1 . 1 10 10 THR H H 1 8.91073 0.0043 . 1 . . . . . 28 THR H . 51532 1 81 . 1 . 1 10 10 THR HA H 1 4.57625 0.01649 . 1 . . . . . 28 THR HA . 51532 1 82 . 1 . 1 10 10 THR HB H 1 4.37462 0.01331 . 1 . . . . . 28 THR HB . 51532 1 83 . 1 . 1 10 10 THR HG21 H 1 1.67826 0.05043 . 1 . . . . . 28 THR HG21 . 51532 1 84 . 1 . 1 10 10 THR HG22 H 1 1.67826 0.05043 . 1 . . . . . 28 THR HG22 . 51532 1 85 . 1 . 1 10 10 THR HG23 H 1 1.67826 0.05043 . 1 . . . . . 28 THR HG23 . 51532 1 86 . 1 . 1 10 10 THR C C 13 176.83497 0.0056 . 1 . . . . . 28 THR C . 51532 1 87 . 1 . 1 10 10 THR CA C 13 60.4545 0.03472 . 1 . . . . . 28 THR CA . 51532 1 88 . 1 . 1 10 10 THR CB C 13 71.32284 0.09199 . 1 . . . . . 28 THR CB . 51532 1 89 . 1 . 1 10 10 THR CG2 C 13 21.86598 0.05995 . 1 . . . . . 28 THR CG2 . 51532 1 90 . 1 . 1 10 10 THR N N 15 113.57144 0.08036 . 1 . . . . . 28 THR N . 51532 1 91 . 1 . 1 11 11 GLN H H 1 9.03731 0.00632 . 1 . . . . . 29 GLN H . 51532 1 92 . 1 . 1 11 11 GLN HA H 1 4.0923 0.01742 . 1 . . . . . 29 GLN HA . 51532 1 93 . 1 . 1 11 11 GLN HB2 H 1 1.4018 0.00952 . 1 . . . . . 29 GLN HB2 . 51532 1 94 . 1 . 1 11 11 GLN HG2 H 1 2.1567 0.01366 . 1 . . . . . 29 GLN HG2 . 51532 1 95 . 1 . 1 11 11 GLN HG3 H 1 2.48193 0.01693 . 1 . . . . . 29 GLN HG3 . 51532 1 96 . 1 . 1 11 11 GLN C C 13 173.35348 0.00466 . 1 . . . . . 29 GLN C . 51532 1 97 . 1 . 1 11 11 GLN CA C 13 59.47515 0.04763 . 1 . . . . . 29 GLN CA . 51532 1 98 . 1 . 1 11 11 GLN CB C 13 27.87976 0.056 . 1 . . . . . 29 GLN CB . 51532 1 99 . 1 . 1 11 11 GLN CG C 13 33.30878 0 . 1 . . . . . 29 GLN CG . 51532 1 100 . 1 . 1 11 11 GLN CD C 13 180.77272 0 . 1 . . . . . 29 GLN CD . 51532 1 101 . 1 . 1 11 11 GLN N N 15 119.66693 0.03845 . 1 . . . . . 29 GLN N . 51532 1 102 . 1 . 1 12 12 GLU H H 1 8.55865 0.00459 . 1 . . . . . 30 GLU H . 51532 1 103 . 1 . 1 12 12 GLU HA H 1 4.07175 0.01691 . 1 . . . . . 30 GLU HA . 51532 1 104 . 1 . 1 12 12 GLU HB2 H 1 2.0065 0.00477 . 2 . . . . . 30 GLU HB2 . 51532 1 105 . 1 . 1 12 12 GLU HB3 H 1 2.14064 0.02032 . 2 . . . . . 30 GLU HB3 . 51532 1 106 . 1 . 1 12 12 GLU HG2 H 1 2.39856 0.01941 . 1 . . . . . 30 GLU HG2 . 51532 1 107 . 1 . 1 12 12 GLU C C 13 173.26661 0.00455 . 1 . . . . . 30 GLU C . 51532 1 108 . 1 . 1 12 12 GLU CA C 13 59.85046 0.06023 . 1 . . . . . 30 GLU CA . 51532 1 109 . 1 . 1 12 12 GLU CB C 13 29.22271 0.01399 . 1 . . . . . 30 GLU CB . 51532 1 110 . 1 . 1 12 12 GLU CG C 13 36.50329 0.04181 . 1 . . . . . 30 GLU CG . 51532 1 111 . 1 . 1 12 12 GLU N N 15 118.70541 0.02919 . 1 . . . . . 30 GLU N . 51532 1 112 . 1 . 1 13 13 GLU H H 1 7.82272 0.00483 . 1 . . . . . 31 GLU H . 51532 1 113 . 1 . 1 13 13 GLU HA H 1 3.9561 0.02028 . 1 . . . . . 31 GLU HA . 51532 1 114 . 1 . 1 13 13 GLU HB2 H 1 1.98879 0.01576 . 2 . . . . . 31 GLU HB2 . 51532 1 115 . 1 . 1 13 13 GLU HB3 H 1 2.44062 0.00784 . 2 . . . . . 31 GLU HB3 . 51532 1 116 . 1 . 1 13 13 GLU C C 13 172.01601 0.0102 . 1 . . . . . 31 GLU C . 51532 1 117 . 1 . 1 13 13 GLU CA C 13 58.32024 0.12841 . 1 . . . . . 31 GLU CA . 51532 1 118 . 1 . 1 13 13 GLU CB C 13 34.42383 5.57643 . 1 . . . . . 31 GLU CB . 51532 1 119 . 1 . 1 13 13 GLU CG C 13 37.80366 0.00476 . 1 . . . . . 31 GLU CG . 51532 1 120 . 1 . 1 13 13 GLU N N 15 120.28269 0.02239 . 1 . . . . . 31 GLU N . 51532 1 121 . 1 . 1 14 14 LEU H H 1 8.41924 0.00591 . 1 . . . . . 32 LEU H . 51532 1 122 . 1 . 1 14 14 LEU HA H 1 4.82984 0.01771 . 1 . . . . . 32 LEU HA . 51532 1 123 . 1 . 1 14 14 LEU HB2 H 1 1.67732 0.01577 . 1 . . . . . 32 LEU HB2 . 51532 1 124 . 1 . 1 14 14 LEU HB3 H 1 1.81492 0.01368 . 1 . . . . . 32 LEU HB3 . 51532 1 125 . 1 . 1 14 14 LEU HG H 1 1.56478 0.01796 . 1 . . . . . 32 LEU HG . 51532 1 126 . 1 . 1 14 14 LEU HD11 H 1 0.92023 0.0248 . 2 . . . . . 32 LEU HD11 . 51532 1 127 . 1 . 1 14 14 LEU HD12 H 1 0.92023 0.0248 . 2 . . . . . 32 LEU HD12 . 51532 1 128 . 1 . 1 14 14 LEU HD13 H 1 0.92023 0.0248 . 2 . . . . . 32 LEU HD13 . 51532 1 129 . 1 . 1 14 14 LEU HD21 H 1 0.81228 0.02147 . 2 . . . . . 32 LEU HD21 . 51532 1 130 . 1 . 1 14 14 LEU HD22 H 1 0.81228 0.02147 . 2 . . . . . 32 LEU HD22 . 51532 1 131 . 1 . 1 14 14 LEU HD23 H 1 0.81228 0.02147 . 2 . . . . . 32 LEU HD23 . 51532 1 132 . 1 . 1 14 14 LEU C C 13 174.40298 0.02141 . 1 . . . . . 32 LEU C . 51532 1 133 . 1 . 1 14 14 LEU CA C 13 53.85402 0.01633 . 1 . . . . . 32 LEU CA . 51532 1 134 . 1 . 1 14 14 LEU CB C 13 42.44428 0 . 1 . . . . . 32 LEU CB . 51532 1 135 . 1 . 1 14 14 LEU CG C 13 26.83291 0.01905 . 1 . . . . . 32 LEU CG . 51532 1 136 . 1 . 1 14 14 LEU CD1 C 13 25.57309 0.02039 . 2 . . . . . 32 LEU CD1 . 51532 1 137 . 1 . 1 14 14 LEU CD2 C 13 25.57309 0.02039 . 2 . . . . . 32 LEU CD2 . 51532 1 138 . 1 . 1 14 14 LEU N N 15 119.84694 0.03078 . 1 . . . . . 32 LEU N . 51532 1 139 . 1 . 1 15 15 LYS H H 1 8.12132 0.0087 . 1 . . . . . 33 LYS H . 51532 1 140 . 1 . 1 15 15 LYS HA H 1 4.042 0.02242 . 1 . . . . . 33 LYS HA . 51532 1 141 . 1 . 1 15 15 LYS HB2 H 1 2.08669 0.01561 . 1 . . . . . 33 LYS HB2 . 51532 1 142 . 1 . 1 15 15 LYS HG2 H 1 1.31664 0.02152 . 1 . . . . . 33 LYS HG2 . 51532 1 143 . 1 . 1 15 15 LYS HD2 H 1 1.78732 0.0159 . 1 . . . . . 33 LYS HD2 . 51532 1 144 . 1 . 1 15 15 LYS HE2 H 1 2.96658 0 . 2 . . . . . 33 LYS HE2 . 51532 1 145 . 1 . 1 15 15 LYS HE3 H 1 2.96658 0 . 2 . . . . . 33 LYS HE3 . 51532 1 146 . 1 . 1 15 15 LYS HZ1 H 1 7.48275 0 . 1 . . . . . 33 LYS HZ1 . 51532 1 147 . 1 . 1 15 15 LYS HZ2 H 1 7.48275 0 . 1 . . . . . 33 LYS HZ2 . 51532 1 148 . 1 . 1 15 15 LYS HZ3 H 1 7.48275 0 . 1 . . . . . 33 LYS HZ3 . 51532 1 149 . 1 . 1 15 15 LYS C C 13 174.02733 0.00938 . 1 . . . . . 33 LYS C . 51532 1 150 . 1 . 1 15 15 LYS CA C 13 60.56813 0.03343 . 1 . . . . . 33 LYS CA . 51532 1 151 . 1 . 1 15 15 LYS CB C 13 32.85736 0.03362 . 1 . . . . . 33 LYS CB . 51532 1 152 . 1 . 1 15 15 LYS CG C 13 25.8021 0.02108 . 1 . . . . . 33 LYS CG . 51532 1 153 . 1 . 1 15 15 LYS CD C 13 29.90071 0.01736 . 1 . . . . . 33 LYS CD . 51532 1 154 . 1 . 1 15 15 LYS CE C 13 42.15503 0 . 1 . . . . . 33 LYS CE . 51532 1 155 . 1 . 1 15 15 LYS N N 15 118.32523 0.03216 . 1 . . . . . 33 LYS N . 51532 1 156 . 1 . 1 16 16 LYS H H 1 7.99455 0.00535 . 1 . . . . . 34 LYS H . 51532 1 157 . 1 . 1 16 16 LYS HA H 1 3.96014 0.01481 . 1 . . . . . 34 LYS HA . 51532 1 158 . 1 . 1 16 16 LYS HB2 H 1 1.90657 0.01311 . 1 . . . . . 34 LYS HB2 . 51532 1 159 . 1 . 1 16 16 LYS HB3 H 1 2.12957 0.03246 . 1 . . . . . 34 LYS HB3 . 51532 1 160 . 1 . 1 16 16 LYS HG2 H 1 1.44137 0.01386 . 1 . . . . . 34 LYS HG2 . 51532 1 161 . 1 . 1 16 16 LYS HD2 H 1 1.6637 0.01147 . 1 . . . . . 34 LYS HD2 . 51532 1 162 . 1 . 1 16 16 LYS HE2 H 1 2.85298 0.0179 . 2 . . . . . 34 LYS HE2 . 51532 1 163 . 1 . 1 16 16 LYS HE3 H 1 2.85298 0.0179 . 2 . . . . . 34 LYS HE3 . 51532 1 164 . 1 . 1 16 16 LYS HZ1 H 1 7.35684 0 . 1 . . . . . 34 LYS HZ1 . 51532 1 165 . 1 . 1 16 16 LYS HZ2 H 1 7.35684 0 . 1 . . . . . 34 LYS HZ2 . 51532 1 166 . 1 . 1 16 16 LYS HZ3 H 1 7.35684 0 . 1 . . . . . 34 LYS HZ3 . 51532 1 167 . 1 . 1 16 16 LYS C C 13 173.25379 0.01932 . 1 . . . . . 34 LYS C . 51532 1 168 . 1 . 1 16 16 LYS CA C 13 59.83002 0.06989 . 1 . . . . . 34 LYS CA . 51532 1 169 . 1 . 1 16 16 LYS CB C 13 32.83364 0.0367 . 1 . . . . . 34 LYS CB . 51532 1 170 . 1 . 1 16 16 LYS CG C 13 25.87011 0.08775 . 1 . . . . . 34 LYS CG . 51532 1 171 . 1 . 1 16 16 LYS CD C 13 29.54521 0.01196 . 1 . . . . . 34 LYS CD . 51532 1 172 . 1 . 1 16 16 LYS CE C 13 42.08338 0.0263 . 1 . . . . . 34 LYS CE . 51532 1 173 . 1 . 1 16 16 LYS N N 15 118.01412 0.03242 . 1 . . . . . 34 LYS N . 51532 1 174 . 1 . 1 17 17 ALA H H 1 7.8512 0.00511 . 1 . . . . . 35 ALA H . 51532 1 175 . 1 . 1 17 17 ALA HA H 1 4.15909 0.01706 . 1 . . . . . 35 ALA HA . 51532 1 176 . 1 . 1 17 17 ALA HB1 H 1 1.57059 0.06375 . 1 . . . . . 35 ALA HB1 . 51532 1 177 . 1 . 1 17 17 ALA HB2 H 1 1.57059 0.06375 . 1 . . . . . 35 ALA HB2 . 51532 1 178 . 1 . 1 17 17 ALA HB3 H 1 1.57059 0.06375 . 1 . . . . . 35 ALA HB3 . 51532 1 179 . 1 . 1 17 17 ALA C C 13 173.02268 0.0058 . 1 . . . . . 35 ALA C . 51532 1 180 . 1 . 1 17 17 ALA CA C 13 55.106 0.04464 . 1 . . . . . 35 ALA CA . 51532 1 181 . 1 . 1 17 17 ALA CB C 13 19.11334 0.04299 . 1 . . . . . 35 ALA CB . 51532 1 182 . 1 . 1 17 17 ALA N N 15 122.16214 0.01891 . 1 . . . . . 35 ALA N . 51532 1 183 . 1 . 1 18 18 TYR H H 1 8.38145 0.00839 . 1 . . . . . 36 TYR H . 51532 1 184 . 1 . 1 18 18 TYR HA H 1 4.05055 0.01983 . 1 . . . . . 36 TYR HA . 51532 1 185 . 1 . 1 18 18 TYR HB2 H 1 1.99499 0.02194 . 1 . . . . . 36 TYR HB2 . 51532 1 186 . 1 . 1 18 18 TYR HB3 H 1 2.42393 0.0203 . 1 . . . . . 36 TYR HB3 . 51532 1 187 . 1 . 1 18 18 TYR HD1 H 1 6.99406 0.00801 . 3 . . . . . 36 TYR HD1 . 51532 1 188 . 1 . 1 18 18 TYR HD2 H 1 6.99406 0.00801 . 3 . . . . . 36 TYR HD2 . 51532 1 189 . 1 . 1 18 18 TYR HE1 H 1 6.7841 0.00307 . 3 . . . . . 36 TYR HE1 . 51532 1 190 . 1 . 1 18 18 TYR HE2 H 1 6.7841 0.00307 . 3 . . . . . 36 TYR HE2 . 51532 1 191 . 1 . 1 18 18 TYR C C 13 176.56344 0.00676 . 1 . . . . . 36 TYR C . 51532 1 192 . 1 . 1 18 18 TYR CA C 13 62.07931 0.0629 . 1 . . . . . 36 TYR CA . 51532 1 193 . 1 . 1 18 18 TYR CB C 13 38.49188 0.05439 . 1 . . . . . 36 TYR CB . 51532 1 194 . 1 . 1 18 18 TYR CG C 13 127.92874 0 . 1 . . . . . 36 TYR CG . 51532 1 195 . 1 . 1 18 18 TYR CD1 C 13 133.72994 0.00885 . 1 . . . . . 36 TYR CD1 . 51532 1 196 . 1 . 1 18 18 TYR CD2 C 13 133.72994 0.00885 . 1 . . . . . 36 TYR CD2 . 51532 1 197 . 1 . 1 18 18 TYR CE1 C 13 115.36189 0.01551 . 1 . . . . . 36 TYR CE1 . 51532 1 198 . 1 . 1 18 18 TYR CE2 C 13 115.36189 0.01551 . 1 . . . . . 36 TYR CE2 . 51532 1 199 . 1 . 1 18 18 TYR CZ C 13 157.08719 0 . 1 . . . . . 36 TYR CZ . 51532 1 200 . 1 . 1 18 18 TYR N N 15 117.398 0.03293 . 1 . . . . . 36 TYR N . 51532 1 201 . 1 . 1 19 19 ARG H H 1 8.16586 0.00562 . 1 . . . . . 37 ARG H . 51532 1 202 . 1 . 1 19 19 ARG HA H 1 3.70294 0.01151 . 1 . . . . . 37 ARG HA . 51532 1 203 . 1 . 1 19 19 ARG HB2 H 1 1.73805 0.0114 . 1 . . . . . 37 ARG HB2 . 51532 1 204 . 1 . 1 19 19 ARG HB3 H 1 1.9501 0.0134 . 1 . . . . . 37 ARG HB3 . 51532 1 205 . 1 . 1 19 19 ARG HG2 H 1 1.54811 0.00878 . 1 . . . . . 37 ARG HG2 . 51532 1 206 . 1 . 1 19 19 ARG HG3 H 1 1.13976 0.01382 . 1 . . . . . 37 ARG HG3 . 51532 1 207 . 1 . 1 19 19 ARG HD2 H 1 3.16685 0 . 1 . . . . . 37 ARG HD2 . 51532 1 208 . 1 . 1 19 19 ARG HD3 H 1 3.37691 0.01959 . 1 . . . . . 37 ARG HD3 . 51532 1 209 . 1 . 1 19 19 ARG HE H 1 7.11332 0 . 1 . . . . . 37 ARG HE . 51532 1 210 . 1 . 1 19 19 ARG C C 13 174.94271 0.00661 . 1 . . . . . 37 ARG C . 51532 1 211 . 1 . 1 19 19 ARG CA C 13 59.92458 0.04556 . 1 . . . . . 37 ARG CA . 51532 1 212 . 1 . 1 19 19 ARG CB C 13 30.29515 0.03546 . 1 . . . . . 37 ARG CB . 51532 1 213 . 1 . 1 19 19 ARG CG C 13 28.07471 0 . 1 . . . . . 37 ARG CG . 51532 1 214 . 1 . 1 19 19 ARG CD C 13 43.39384 0 . 1 . . . . . 37 ARG CD . 51532 1 215 . 1 . 1 19 19 ARG N N 15 116.87341 0.02615 . 1 . . . . . 37 ARG N . 51532 1 216 . 1 . 1 20 20 LYS H H 1 7.19401 0.00624 . 1 . . . . . 38 LYS H . 51532 1 217 . 1 . 1 20 20 LYS HA H 1 3.96094 0.01795 . 1 . . . . . 38 LYS HA . 51532 1 218 . 1 . 1 20 20 LYS HB2 H 1 1.87969 0.01153 . 1 . . . . . 38 LYS HB2 . 51532 1 219 . 1 . 1 20 20 LYS HB3 H 1 1.75679 0 . 1 . . . . . 38 LYS HB3 . 51532 1 220 . 1 . 1 20 20 LYS HG2 H 1 1.46324 0.0218 . 1 . . . . . 38 LYS HG2 . 51532 1 221 . 1 . 1 20 20 LYS HD2 H 1 1.726 0 . 1 . . . . . 38 LYS HD2 . 51532 1 222 . 1 . 1 20 20 LYS HE2 H 1 2.92941 0.05133 . 2 . . . . . 38 LYS HE2 . 51532 1 223 . 1 . 1 20 20 LYS HE3 H 1 2.92941 0.05133 . 2 . . . . . 38 LYS HE3 . 51532 1 224 . 1 . 1 20 20 LYS HZ1 H 1 7.34373 0 . 1 . . . . . 38 LYS HZ1 . 51532 1 225 . 1 . 1 20 20 LYS HZ2 H 1 7.34373 0 . 1 . . . . . 38 LYS HZ2 . 51532 1 226 . 1 . 1 20 20 LYS HZ3 H 1 7.34373 0 . 1 . . . . . 38 LYS HZ3 . 51532 1 227 . 1 . 1 20 20 LYS C C 13 172.84671 0.01201 . 1 . . . . . 38 LYS C . 51532 1 228 . 1 . 1 20 20 LYS CA C 13 59.03949 0.09821 . 1 . . . . . 38 LYS CA . 51532 1 229 . 1 . 1 20 20 LYS CB C 13 32.83247 0.06203 . 1 . . . . . 38 LYS CB . 51532 1 230 . 1 . 1 20 20 LYS CG C 13 24.96851 0.02447 . 1 . . . . . 38 LYS CG . 51532 1 231 . 1 . 1 20 20 LYS CD C 13 29.49954 0 . 1 . . . . . 38 LYS CD . 51532 1 232 . 1 . 1 20 20 LYS CE C 13 42.00209 0.08297 . 1 . . . . . 38 LYS CE . 51532 1 233 . 1 . 1 20 20 LYS N N 15 114.16449 0.05436 . 1 . . . . . 38 LYS N . 51532 1 234 . 1 . 1 21 21 LEU H H 1 7.90794 0.00387 . 1 . . . . . 39 LEU H . 51532 1 235 . 1 . 1 21 21 LEU HA H 1 3.98145 0.00839 . 1 . . . . . 39 LEU HA . 51532 1 236 . 1 . 1 21 21 LEU HB2 H 1 1.90226 0.0265 . 1 . . . . . 39 LEU HB2 . 51532 1 237 . 1 . 1 21 21 LEU HB3 H 1 1.76284 0.01594 . 1 . . . . . 39 LEU HB3 . 51532 1 238 . 1 . 1 21 21 LEU HG H 1 1.49194 0 . 1 . . . . . 39 LEU HG . 51532 1 239 . 1 . 1 21 21 LEU HD11 H 1 0.8087 0.01988 . 2 . . . . . 39 LEU HD11 . 51532 1 240 . 1 . 1 21 21 LEU HD12 H 1 0.8087 0.01988 . 2 . . . . . 39 LEU HD12 . 51532 1 241 . 1 . 1 21 21 LEU HD13 H 1 0.8087 0.01988 . 2 . . . . . 39 LEU HD13 . 51532 1 242 . 1 . 1 21 21 LEU C C 13 174.19753 0.0066 . 1 . . . . . 39 LEU C . 51532 1 243 . 1 . 1 21 21 LEU CA C 13 57.21369 0.05596 . 1 . . . . . 39 LEU Ca . 51532 1 244 . 1 . 1 21 21 LEU CB C 13 42.56381 0.06904 . 1 . . . . . 39 LEU CB . 51532 1 245 . 1 . 1 21 21 LEU CG C 13 27.17868 0.01187 . 1 . . . . . 39 LEU Cg . 51532 1 246 . 1 . 1 21 21 LEU CD1 C 13 22.61952 0.01524 . 2 . . . . . 39 LEU CD1 . 51532 1 247 . 1 . 1 21 21 LEU CD2 C 13 22.61952 0.01524 . 2 . . . . . 39 LEU CD2 . 51532 1 248 . 1 . 1 21 21 LEU N N 15 119.34289 0.04125 . 1 . . . . . 39 LEU N . 51532 1 249 . 1 . 1 22 22 ALA H H 1 9.30348 0.00552 . 1 . . . . . 40 ALA H . 51532 1 250 . 1 . 1 22 22 ALA HA H 1 3.91415 0.01242 . 1 . . . . . 40 ALA HA . 51532 1 251 . 1 . 1 22 22 ALA HB1 H 1 1.00673 0.0155 . 1 . . . . . 40 ALA HB1 . 51532 1 252 . 1 . 1 22 22 ALA HB2 H 1 1.00673 0.0155 . 1 . . . . . 40 ALA HB2 . 51532 1 253 . 1 . 1 22 22 ALA HB3 H 1 1.00673 0.0155 . 1 . . . . . 40 ALA HB3 . 51532 1 254 . 1 . 1 22 22 ALA C C 13 173.16929 0.01123 . 1 . . . . . 40 ALA C . 51532 1 255 . 1 . 1 22 22 ALA CA C 13 55.62342 0.04643 . 1 . . . . . 40 ALA CA . 51532 1 256 . 1 . 1 22 22 ALA CB C 13 17.42263 0.04002 . 1 . . . . . 40 ALA CB . 51532 1 257 . 1 . 1 22 22 ALA N N 15 123.0122 0.12439 . 1 . . . . . 40 ALA N . 51532 1 258 . 1 . 1 23 23 LEU H H 1 7.05083 0.01057 . 1 . . . . . 41 LEU H . 51532 1 259 . 1 . 1 23 23 LEU HA H 1 4.01932 0.01973 . 1 . . . . . 41 LEU HA . 51532 1 260 . 1 . 1 23 23 LEU HB2 H 1 1.85614 0.01137 . 1 . . . . . 41 LEU HB2 . 51532 1 261 . 1 . 1 23 23 LEU HB3 H 1 1.725 0.02084 . 1 . . . . . 41 LEU HB3 . 51532 1 262 . 1 . 1 23 23 LEU HG H 1 1.3975 0.0241 . 1 . . . . . 41 LEU HG . 51532 1 263 . 1 . 1 23 23 LEU HD11 H 1 0.91376 0.01806 . 2 . . . . . 41 LEU HD11 . 51532 1 264 . 1 . 1 23 23 LEU HD12 H 1 0.91376 0.01806 . 2 . . . . . 41 LEU HD12 . 51532 1 265 . 1 . 1 23 23 LEU HD13 H 1 0.91376 0.01806 . 2 . . . . . 41 LEU HD13 . 51532 1 266 . 1 . 1 23 23 LEU HD21 H 1 0.68195 0.01809 . 2 . . . . . 41 LEU HD21 . 51532 1 267 . 1 . 1 23 23 LEU HD22 H 1 0.68195 0.01809 . 2 . . . . . 41 LEU HD22 . 51532 1 268 . 1 . 1 23 23 LEU HD23 H 1 0.68195 0.01809 . 2 . . . . . 41 LEU HD23 . 51532 1 269 . 1 . 1 23 23 LEU C C 13 173.45602 0.02389 . 1 . . . . . 41 LEU C . 51532 1 270 . 1 . 1 23 23 LEU CA C 13 56.88455 0.06499 . 1 . . . . . 41 LEU CA . 51532 1 271 . 1 . 1 23 23 LEU CB C 13 41.71776 0.04839 . 1 . . . . . 41 LEU CB . 51532 1 272 . 1 . 1 23 23 LEU CG C 13 26.9256 0 . 1 . . . . . 41 LEU CG . 51532 1 273 . 1 . 1 23 23 LEU CD1 C 13 25.33452 0.009 . 2 . . . . . 41 LEU CD1 . 51532 1 274 . 1 . 1 23 23 LEU CD2 C 13 22.72599 0.0306 . 2 . . . . . 41 LEU CD2 . 51532 1 275 . 1 . 1 23 23 LEU N N 15 112.48814 0.04429 . 1 . . . . . 41 LEU N . 51532 1 276 . 1 . 1 24 24 LYS H H 1 7.15463 0.00263 . 1 . . . . . 42 LYS H . 51532 1 277 . 1 . 1 24 24 LYS HA H 1 4.04321 0.05002 . 1 . . . . . 42 LYS HA . 51532 1 278 . 1 . 1 24 24 LYS HB2 H 1 1.83729 0.02553 . 1 . . . . . 42 LYS HB2 . 51532 1 279 . 1 . 1 24 24 LYS HG2 H 1 1.02738 0.00835 . 1 . . . . . 42 LYS HG2 . 51532 1 280 . 1 . 1 24 24 LYS HD2 H 1 1.43125 0.02179 . 1 . . . . . 42 LYS HD2 . 51532 1 281 . 1 . 1 24 24 LYS HE2 H 1 2.9531 0.01076 . 2 . . . . . 42 LYS HE2 . 51532 1 282 . 1 . 1 24 24 LYS HE3 H 1 2.9531 0.01076 . 2 . . . . . 42 LYS HE3 . 51532 1 283 . 1 . 1 24 24 LYS HZ1 H 1 7.24872 0 . 1 . . . . . 42 LYS HZ1 . 51532 1 284 . 1 . 1 24 24 LYS HZ2 H 1 7.24872 0 . 1 . . . . . 42 LYS HZ2 . 51532 1 285 . 1 . 1 24 24 LYS HZ3 H 1 7.24872 0 . 1 . . . . . 42 LYS HZ3 . 51532 1 286 . 1 . 1 24 24 LYS C C 13 174.58642 0.02286 . 1 . . . . . 42 LYS C . 51532 1 287 . 1 . 1 24 24 LYS CA C 13 58.40489 0.07901 . 1 . . . . . 42 LYS CA . 51532 1 288 . 1 . 1 24 24 LYS CB C 13 33.24124 0.04535 . 1 . . . . . 42 LYS CB . 51532 1 289 . 1 . 1 24 24 LYS CG C 13 24.7363 0.02998 . 1 . . . . . 42 LYS CG . 51532 1 290 . 1 . 1 24 24 LYS CD C 13 29.6758 0.00111 . 1 . . . . . 42 LYS CD . 51532 1 291 . 1 . 1 24 24 LYS CE C 13 42.20054 0.00631 . 1 . . . . . 42 LYS CE . 51532 1 292 . 1 . 1 24 24 LYS N N 15 118.01361 0.03071 . 1 . . . . . 42 LYS N . 51532 1 293 . 1 . 1 25 25 TYR H H 1 7.73625 0.00777 . 1 . . . . . 43 TYR H . 51532 1 294 . 1 . 1 25 25 TYR HA H 1 4.6833 0.02047 . 1 . . . . . 43 TYR HA . 51532 1 295 . 1 . 1 25 25 TYR HB2 H 1 2.58778 0.00838 . 1 . . . . . 43 TYR HB2 . 51532 1 296 . 1 . 1 25 25 TYR HB3 H 1 3.51571 0.02074 . 1 . . . . . 43 TYR HB3 . 51532 1 297 . 1 . 1 25 25 TYR HD1 H 1 7.14753 0.01865 . 3 . . . . . 43 TYR HD1 . 51532 1 298 . 1 . 1 25 25 TYR HD2 H 1 7.14753 0.01865 . 3 . . . . . 43 TYR HD2 . 51532 1 299 . 1 . 1 25 25 TYR HE1 H 1 6.86697 0.00372 . 3 . . . . . 43 TYR HE1 . 51532 1 300 . 1 . 1 25 25 TYR HE2 H 1 6.86697 0.00372 . 3 . . . . . 43 TYR HE2 . 51532 1 301 . 1 . 1 25 25 TYR C C 13 179.42236 0.00607 . 1 . . . . . 43 TYR C . 51532 1 302 . 1 . 1 25 25 TYR CA C 13 56.44998 0.09027 . 1 . . . . . 43 TYR CA . 51532 1 303 . 1 . 1 25 25 TYR CB C 13 38.53889 0.04148 . 1 . . . . . 43 TYR CB . 51532 1 304 . 1 . 1 25 25 TYR CG C 13 123.00743 0 . 1 . . . . . 43 TYR CG . 51532 1 305 . 1 . 1 25 25 TYR CD1 C 13 131.47364 0.01214 . 1 . . . . . 43 TYR CD1 . 51532 1 306 . 1 . 1 25 25 TYR CD2 C 13 131.47364 0.01214 . 1 . . . . . 43 TYR CD2 . 51532 1 307 . 1 . 1 25 25 TYR CE1 C 13 116.51495 0 . 1 . . . . . 43 TYR CE1 . 51532 1 308 . 1 . 1 25 25 TYR CE2 C 13 116.51495 0 . 1 . . . . . 43 TYR CE2 . 51532 1 309 . 1 . 1 25 25 TYR CZ C 13 161.75577 0 . 1 . . . . . 43 TYR CZ . 51532 1 310 . 1 . 1 25 25 TYR N N 15 113.66949 0.02775 . 1 . . . . . 43 TYR N . 51532 1 311 . 1 . 1 26 26 HIS H H 1 7.19013 0.01266 . 1 . . . . . 44 HIS H . 51532 1 312 . 1 . 1 26 26 HIS HA H 1 4.67531 0.00687 . 1 . . . . . 44 HIS HA . 51532 1 313 . 1 . 1 26 26 HIS HB2 H 1 3.17779 0.01432 . 1 . . . . . 44 HIS HB2 . 51532 1 314 . 1 . 1 26 26 HIS HB3 H 1 2.4706 0.02089 . 1 . . . . . 44 HIS HB3 . 51532 1 315 . 1 . 1 26 26 HIS HD1 H 1 6.9473 0.00841 . 1 . . . . . 44 HIS HD1 . 51532 1 316 . 1 . 1 26 26 HIS HE1 H 1 7.84355 0 . 1 . . . . . 44 HIS HE1 . 51532 1 317 . 1 . 1 26 26 HIS C C 13 177.44035 0 . 1 . . . . . 44 HIS C . 51532 1 318 . 1 . 1 26 26 HIS CA C 13 55.94326 0.00923 . 1 . . . . . 44 HIS CA . 51532 1 319 . 1 . 1 26 26 HIS CB C 13 30.68279 0.09417 . 1 . . . . . 44 HIS CB . 51532 1 320 . 1 . 1 26 26 HIS CG C 13 132.50533 0 . 1 . . . . . 44 HIS CG . 51532 1 321 . 1 . 1 26 26 HIS CD2 C 13 119.79032 0 . 1 . . . . . 44 HIS CD2 . 51532 1 322 . 1 . 1 26 26 HIS CE1 C 13 136.68357 0 . 1 . . . . . 44 HIS CE1 . 51532 1 323 . 1 . 1 26 26 HIS N N 15 121.85175 0.03543 . 1 . . . . . 44 HIS N . 51532 1 324 . 1 . 1 27 27 PRO HA H 1 4.1891 0.05528 . 1 . . . . . 45 PRO HA . 51532 1 325 . 1 . 1 27 27 PRO HB2 H 1 2.1559 0.04245 . 1 . . . . . 45 PRO HB2 . 51532 1 326 . 1 . 1 27 27 PRO HB3 H 1 2.32082 0.01733 . 1 . . . . . 45 PRO HB3 . 51532 1 327 . 1 . 1 27 27 PRO HD2 H 1 3.777 0 . 1 . . . . . 45 PRO HD2 . 51532 1 328 . 1 . 1 27 27 PRO HD3 H 1 3.963 0 . 1 . . . . . 45 PRO HD3 . 51532 1 329 . 1 . 1 27 27 PRO CA C 13 64.78939 0.03756 . 1 . . . . . 45 PRO CA . 51532 1 330 . 1 . 1 27 27 PRO CB C 13 31.87654 0.06408 . 1 . . . . . 45 PRO CB . 51532 1 331 . 1 . 1 27 27 PRO CG C 13 27.10037 0.09172 . 1 . . . . . 45 PRO CG . 51532 1 332 . 1 . 1 27 27 PRO CD C 13 49.89354 0.03358 . 1 . . . . . 45 PRO CD . 51532 1 333 . 1 . 1 28 28 ASP H H 1 10.19815 0.0067 . 1 . . . . . 46 ASP H . 51532 1 334 . 1 . 1 28 28 ASP HA H 1 4.39642 0.00931 . 1 . . . . . 46 ASP HA . 51532 1 335 . 1 . 1 28 28 ASP HB2 H 1 2.57954 0.01176 . 2 . . . . . 46 ASP HB2 . 51532 1 336 . 1 . 1 28 28 ASP HB3 H 1 2.57954 0.01176 . 2 . . . . . 46 ASP HB3 . 51532 1 337 . 1 . 1 28 28 ASP C C 13 175.05714 0.0188 . 1 . . . . . 46 ASP C . 51532 1 338 . 1 . 1 28 28 ASP CA C 13 56.2371 0.06951 . 1 . . . . . 46 ASP CA . 51532 1 339 . 1 . 1 28 28 ASP CB C 13 40.36235 0.07013 . 1 . . . . . 46 ASP CB . 51532 1 340 . 1 . 1 28 28 ASP N N 15 119.42007 0.09653 . 1 . . . . . 46 ASP N . 51532 1 341 . 1 . 1 29 29 LYS H H 1 7.80619 0.00469 . 1 . . . . . 47 LYS H . 51532 1 342 . 1 . 1 29 29 LYS HA H 1 4.3372 0.01247 . 1 . . . . . 47 LYS HA . 51532 1 343 . 1 . 1 29 29 LYS HB2 H 1 1.809 0.01462 . 1 . . . . . 47 LYS HB2 . 51532 1 344 . 1 . 1 29 29 LYS HB3 H 1 1.66766 0.01768 . 1 . . . . . 47 LYS HB3 . 51532 1 345 . 1 . 1 29 29 LYS HG2 H 1 1.44727 0.0023 . 1 . . . . . 47 LYS HG2 . 51532 1 346 . 1 . 1 29 29 LYS HG3 H 1 1.31644 0.01829 . 1 . . . . . 47 LYS HG3 . 51532 1 347 . 1 . 1 29 29 LYS HD2 H 1 1.57565 0.03851 . 1 . . . . . 47 LYS HD2 . 51532 1 348 . 1 . 1 29 29 LYS HE2 H 1 2.79249 0.00669 . 1 . . . . . 47 LYS HE2 . 51532 1 349 . 1 . 1 29 29 LYS HE3 H 1 2.53747 0.01347 . 1 . . . . . 47 LYS HE3 . 51532 1 350 . 1 . 1 29 29 LYS HZ1 H 1 7.3847 0 . 1 . . . . . 47 LYS HZ1 . 51532 1 351 . 1 . 1 29 29 LYS HZ2 H 1 7.3847 0 . 1 . . . . . 47 LYS HZ2 . 51532 1 352 . 1 . 1 29 29 LYS HZ3 H 1 7.3847 0 . 1 . . . . . 47 LYS HZ3 . 51532 1 353 . 1 . 1 29 29 LYS C C 13 176.01589 0.00434 . 1 . . . . . 47 LYS C . 51532 1 354 . 1 . 1 29 29 LYS CA C 13 55.64446 0.0264 . 1 . . . . . 47 LYS CA . 51532 1 355 . 1 . 1 29 29 LYS CB C 13 33.49995 0.02906 . 1 . . . . . 47 LYS CB . 51532 1 356 . 1 . 1 29 29 LYS CG C 13 24.50433 0.0334 . 1 . . . . . 47 LYS CG . 51532 1 357 . 1 . 1 29 29 LYS CD C 13 28.25631 0.03955 . 1 . . . . . 47 LYS CD . 51532 1 358 . 1 . 1 29 29 LYS CE C 13 42.09075 0.02369 . 1 . . . . . 47 LYS CE . 51532 1 359 . 1 . 1 29 29 LYS N N 15 117.48297 0.0291 . 1 . . . . . 47 LYS N . 51532 1 360 . 1 . 1 30 30 ASN H H 1 7.99082 0.00874 . 1 . . . . . 48 ASN H . 51532 1 361 . 1 . 1 30 30 ASN HA H 1 5.06564 0.02007 . 1 . . . . . 48 ASN HA . 51532 1 362 . 1 . 1 30 30 ASN HB2 H 1 2.87503 0.00796 . 1 . . . . . 48 ASN HB2 . 51532 1 363 . 1 . 1 30 30 ASN HB3 H 1 2.54732 0.01541 . 1 . . . . . 48 ASN HB3 . 51532 1 364 . 1 . 1 30 30 ASN C C 13 172.80938 0 . 1 . . . . . 48 ASN C . 51532 1 365 . 1 . 1 30 30 ASN CA C 13 56.63483 0 . 1 . . . . . 48 ASN CA . 51532 1 366 . 1 . 1 30 30 ASN CB C 13 39.38826 0.02115 . 1 . . . . . 48 ASN CB . 51532 1 367 . 1 . 1 30 30 ASN N N 15 116.69593 0.02814 . 1 . . . . . 48 ASN N . 51532 1 368 . 1 . 1 31 31 PRO HA H 1 4.43322 0.03958 . 1 . . . . . 49 PRO HA . 51532 1 369 . 1 . 1 31 31 PRO HB2 H 1 2.46692 0.05138 . 1 . . . . . 49 PRO HB2 . 51532 1 370 . 1 . 1 31 31 PRO HG2 H 1 2.09113 0.04586 . 1 . . . . . 49 PRO HG2 . 51532 1 371 . 1 . 1 31 31 PRO HD2 H 1 3.16347 0.04878 . 1 . . . . . 49 PRO HD2 . 51532 1 372 . 1 . 1 31 31 PRO C C 13 174.71298 0 . 1 . . . . . 49 PRO C . 51532 1 373 . 1 . 1 31 31 PRO CA C 13 64.33167 0.06865 . 1 . . . . . 49 PRO CA . 51532 1 374 . 1 . 1 31 31 PRO CB C 13 32.10169 0.03705 . 1 . . . . . 49 PRO CB . 51532 1 375 . 1 . 1 31 31 PRO CG C 13 26.84636 0.0582 . 1 . . . . . 49 PRO CG . 51532 1 376 . 1 . 1 31 31 PRO CD C 13 50.58777 0.0475 . 1 . . . . . 49 PRO CD . 51532 1 377 . 1 . 1 32 32 ASN H H 1 8.47439 0.00305 . 1 . . . . . 50 ASN H . 51532 1 378 . 1 . 1 32 32 ASN HA H 1 4.80744 0.02648 . 1 . . . . . 50 ASN HA . 51532 1 379 . 1 . 1 32 32 ASN HB2 H 1 2.82695 0.01613 . 1 . . . . . 50 ASN HB2 . 51532 1 380 . 1 . 1 32 32 ASN HB3 H 1 2.97969 0.01978 . 1 . . . . . 50 ASN HB3 . 51532 1 381 . 1 . 1 32 32 ASN C C 13 176.1844 0.00213 . 1 . . . . . 50 ASN C . 51532 1 382 . 1 . 1 32 32 ASN CA C 13 54.1762 0.02822 . 1 . . . . . 50 ASN CA . 51532 1 383 . 1 . 1 32 32 ASN CB C 13 39.05073 0.03311 . 1 . . . . . 50 ASN CB . 51532 1 384 . 1 . 1 32 32 ASN N N 15 115.23827 0.05051 . 1 . . . . . 50 ASN N . 51532 1 385 . 1 . 1 33 33 GLU H H 1 7.27346 0.01323 . 1 . . . . . 51 GLU H . 51532 1 386 . 1 . 1 33 33 GLU HA H 1 5.01248 0.01846 . 1 . . . . . 51 GLU HA . 51532 1 387 . 1 . 1 33 33 GLU HB2 H 1 2.05738 0.02115 . 1 . . . . . 51 GLU HB2 . 51532 1 388 . 1 . 1 33 33 GLU HG2 H 1 2.42244 0.01168 . 1 . . . . . 51 GLU HG2 . 51532 1 389 . 1 . 1 33 33 GLU C C 13 175.95553 0.00923 . 1 . . . . . 51 GLU C . 51532 1 390 . 1 . 1 33 33 GLU CA C 13 55.15423 0.02861 . 1 . . . . . 51 GLU CA . 51532 1 391 . 1 . 1 33 33 GLU CB C 13 28.74784 0.04104 . 1 . . . . . 51 GLU CB . 51532 1 392 . 1 . 1 33 33 GLU CG C 13 34.61663 0.00441 . 1 . . . . . 51 GLU CG . 51532 1 393 . 1 . 1 33 33 GLU N N 15 119.07119 0.02993 . 1 . . . . . 51 GLU N . 51532 1 394 . 1 . 1 34 34 GLY H H 1 8.0922 0.00861 . 1 . . . . . 52 GLY H . 51532 1 395 . 1 . 1 34 34 GLY HA2 H 1 3.92148 0.02061 . 2 . . . . . 52 GLY HA2 . 51532 1 396 . 1 . 1 34 34 GLY HA3 H 1 3.75414 0.02016 . 2 . . . . . 52 GLY HA3 . 51532 1 397 . 1 . 1 34 34 GLY C C 13 175.38892 0.006 . 1 . . . . . 52 GLY C . 51532 1 398 . 1 . 1 34 34 GLY CA C 13 48.04534 0.02185 . 1 . . . . . 52 GLY CA . 51532 1 399 . 1 . 1 34 34 GLY N N 15 107.68741 0.02153 . 1 . . . . . 52 GLY N . 51532 1 400 . 1 . 1 35 35 GLU H H 1 8.59122 0.00798 . 1 . . . . . 53 GLU H . 51532 1 401 . 1 . 1 35 35 GLU HA H 1 3.88166 0.01714 . 1 . . . . . 53 GLU HA . 51532 1 402 . 1 . 1 35 35 GLU HB2 H 1 1.964 0.02373 . 2 . . . . . 53 GLU HB2 . 51532 1 403 . 1 . 1 35 35 GLU HB3 H 1 2.08637 0.01119 . 2 . . . . . 53 GLU HB3 . 51532 1 404 . 1 . 1 35 35 GLU HG2 H 1 2.23602 0.01891 . 1 . . . . . 53 GLU HG2 . 51532 1 405 . 1 . 1 35 35 GLU C C 13 173.53661 0.02519 . 1 . . . . . 53 GLU C . 51532 1 406 . 1 . 1 35 35 GLU CA C 13 59.04311 0.11681 . 1 . . . . . 53 GLU CA . 51532 1 407 . 1 . 1 35 35 GLU CB C 13 28.74401 0.0181 . 1 . . . . . 53 GLU CB . 51532 1 408 . 1 . 1 35 35 GLU CG C 13 36.00487 0.03084 . 1 . . . . . 53 GLU CG . 51532 1 409 . 1 . 1 35 35 GLU N N 15 121.89524 0.03502 . 1 . . . . . 53 GLU N . 51532 1 410 . 1 . 1 36 36 LYS H H 1 7.85398 0.0048 . 1 . . . . . 54 LYS H . 51532 1 411 . 1 . 1 36 36 LYS HA H 1 4.11755 0.01353 . 1 . . . . . 54 LYS HA . 51532 1 412 . 1 . 1 36 36 LYS HB2 H 1 1.90301 0.02143 . 1 . . . . . 54 LYS HB2 . 51532 1 413 . 1 . 1 36 36 LYS HG2 H 1 1.15542 0.02696 . 1 . . . . . 54 LYS HG2 . 51532 1 414 . 1 . 1 36 36 LYS HD2 H 1 1.41984 0.01694 . 1 . . . . . 54 LYS HD2 . 51532 1 415 . 1 . 1 36 36 LYS HD3 H 1 0.91145 0.01071 . 1 . . . . . 54 LYS HD3 . 51532 1 416 . 1 . 1 36 36 LYS HE2 H 1 2.98611 0.01877 . 1 . . . . . 54 LYS HE2 . 51532 1 417 . 1 . 1 36 36 LYS HE3 H 1 2.79108 0.0239 . 1 . . . . . 54 LYS HE3 . 51532 1 418 . 1 . 1 36 36 LYS HZ1 H 1 7.57306 0 . 1 . . . . . 54 LYS HZ1 . 51532 1 419 . 1 . 1 36 36 LYS HZ2 H 1 7.57306 0 . 1 . . . . . 54 LYS HZ2 . 51532 1 420 . 1 . 1 36 36 LYS HZ3 H 1 7.57306 0 . 1 . . . . . 54 LYS HZ3 . 51532 1 421 . 1 . 1 36 36 LYS C C 13 173.66396 0.0189 . 1 . . . . . 54 LYS C . 51532 1 422 . 1 . 1 36 36 LYS CA C 13 59.60963 0.03076 . 1 . . . . . 54 LYS CA . 51532 1 423 . 1 . 1 36 36 LYS CB C 13 31.41734 0.01637 . 1 . . . . . 54 LYS CB . 51532 1 424 . 1 . 1 36 36 LYS CG C 13 25.02702 0.00798 . 1 . . . . . 54 LYS CG . 51532 1 425 . 1 . 1 36 36 LYS CD C 13 28.6899 0.05454 . 1 . . . . . 54 LYS CD . 51532 1 426 . 1 . 1 36 36 LYS CE C 13 42.01005 0.02864 . 1 . . . . . 54 LYS CE . 51532 1 427 . 1 . 1 36 36 LYS N N 15 120.90793 0.02208 . 1 . . . . . 54 LYS N . 51532 1 428 . 1 . 1 37 37 PHE H H 1 8.34372 0.00402 . 1 . . . . . 55 PHE H . 51532 1 429 . 1 . 1 37 37 PHE HA H 1 4.06949 0.02834 . 1 . . . . . 55 PHE HA . 51532 1 430 . 1 . 1 37 37 PHE HB2 H 1 2.65111 0.0159 . 1 . . . . . 55 PHE HB2 . 51532 1 431 . 1 . 1 37 37 PHE HB3 H 1 3.11378 0.0338 . 1 . . . . . 55 PHE HB3 . 51532 1 432 . 1 . 1 37 37 PHE HD1 H 1 6.80728 0.02209 . 3 . . . . . 55 PHE HD1 . 51532 1 433 . 1 . 1 37 37 PHE HD2 H 1 6.80728 0.02209 . 3 . . . . . 55 PHE HD2 . 51532 1 434 . 1 . 1 37 37 PHE HE1 H 1 7.40111 0 . 3 . . . . . 55 PHE HE1 . 51532 1 435 . 1 . 1 37 37 PHE HE2 H 1 7.40111 0 . 3 . . . . . 55 PHE HE2 . 51532 1 436 . 1 . 1 37 37 PHE HZ H 1 7.47466 0 . 1 . . . . . 55 PHE HZ . 51532 1 437 . 1 . 1 37 37 PHE C C 13 174.13982 0.01185 . 1 . . . . . 55 PHE C . 51532 1 438 . 1 . 1 37 37 PHE CA C 13 61.72012 0.00486 . 1 . . . . . 55 PHE CA . 51532 1 439 . 1 . 1 37 37 PHE CB C 13 38.82757 0.03527 . 1 . . . . . 55 PHE CB . 51532 1 440 . 1 . 1 37 37 PHE CG C 13 139.04453 0 . 1 . . . . . 55 PHE Cg . 51532 1 441 . 1 . 1 37 37 PHE CD1 C 13 131.3543 0.00169 . 1 . . . . . 55 PHE CD1 . 51532 1 442 . 1 . 1 37 37 PHE CD2 C 13 131.3543 0.00169 . 1 . . . . . 55 PHE CD2 . 51532 1 443 . 1 . 1 37 37 PHE CE1 C 13 130.03357 0.00434 . 1 . . . . . 55 PHE CE1 . 51532 1 444 . 1 . 1 37 37 PHE CE2 C 13 130.03357 0.00434 . 1 . . . . . 55 PHE CE2 . 51532 1 445 . 1 . 1 37 37 PHE N N 15 118.68314 0.03874 . 1 . . . . . 55 PHE N . 51532 1 446 . 1 . 1 38 38 LYS H H 1 8.15216 0.01041 . 1 . . . . . 56 LYS H . 51532 1 447 . 1 . 1 38 38 LYS HA H 1 4.17871 0.04172 . 1 . . . . . 56 LYS HA . 51532 1 448 . 1 . 1 38 38 LYS HB2 H 1 1.96116 0.02996 . 1 . . . . . 56 LYS HB2 . 51532 1 449 . 1 . 1 38 38 LYS HG2 H 1 1.56514 0.04607 . 1 . . . . . 56 LYS HG2 . 51532 1 450 . 1 . 1 38 38 LYS HD2 H 1 1.80952 0.04581 . 1 . . . . . 56 LYS HD2 . 51532 1 451 . 1 . 1 38 38 LYS HE2 H 1 2.89237 0.00596 . 1 . . . . . 56 LYS HE2 . 51532 1 452 . 1 . 1 38 38 LYS HE3 H 1 3.18111 0.00316 . 1 . . . . . 56 LYS HE3 . 51532 1 453 . 1 . 1 38 38 LYS HZ1 H 1 7.39083 0 . 1 . . . . . 56 LYS HZ1 . 51532 1 454 . 1 . 1 38 38 LYS HZ2 H 1 7.39083 0 . 1 . . . . . 56 LYS HZ2 . 51532 1 455 . 1 . 1 38 38 LYS HZ3 H 1 7.39083 0 . 1 . . . . . 56 LYS HZ3 . 51532 1 456 . 1 . 1 38 38 LYS C C 13 174.31658 0.01185 . 1 . . . . . 56 LYS C . 51532 1 457 . 1 . 1 38 38 LYS CA C 13 60.1243 0.04473 . 1 . . . . . 56 LYS CA . 51532 1 458 . 1 . 1 38 38 LYS CB C 13 31.9061 0.02296 . 1 . . . . . 56 LYS CB . 51532 1 459 . 1 . 1 38 38 LYS CG C 13 25.83874 0.03235 . 1 . . . . . 56 LYS CG . 51532 1 460 . 1 . 1 38 38 LYS CD C 13 29.98572 0.05597 . 1 . . . . . 56 LYS CD . 51532 1 461 . 1 . 1 38 38 LYS CE C 13 42.1167 0.01349 . 1 . . . . . 56 LYS CE . 51532 1 462 . 1 . 1 38 38 LYS N N 15 120.9723 0.02669 . 1 . . . . . 56 LYS N . 51532 1 463 . 1 . 1 39 39 GLN H H 1 8.01753 0.00598 . 1 . . . . . 57 GLN H . 51532 1 464 . 1 . 1 39 39 GLN HA H 1 3.97095 0.01713 . 1 . . . . . 57 GLN HA . 51532 1 465 . 1 . 1 39 39 GLN HB2 H 1 2.12967 0.02381 . 1 . . . . . 57 GLN HB2 . 51532 1 466 . 1 . 1 39 39 GLN HB3 H 1 1.96565 0.00195 . 1 . . . . . 57 GLN HB3 . 51532 1 467 . 1 . 1 39 39 GLN HG2 H 1 2.51827 0.01804 . 1 . . . . . 57 GLN HG2 . 51532 1 468 . 1 . 1 39 39 GLN HG3 H 1 2.27003 0.0098 . 1 . . . . . 57 GLN HG3 . 51532 1 469 . 1 . 1 39 39 GLN C C 13 172.81717 0.01002 . 1 . . . . . 57 GLN C . 51532 1 470 . 1 . 1 39 39 GLN CA C 13 59.46338 0.03866 . 1 . . . . . 57 GLN CA . 51532 1 471 . 1 . 1 39 39 GLN CB C 13 28.64933 0.03471 . 1 . . . . . 57 GLN CB . 51532 1 472 . 1 . 1 39 39 GLN CG C 13 34.02535 0.01725 . 1 . . . . . 57 GLN CG . 51532 1 473 . 1 . 1 39 39 GLN CD C 13 179.09156 0 . 1 . . . . . 57 GLN CD . 51532 1 474 . 1 . 1 39 39 GLN N N 15 118.9533 0.02695 . 1 . . . . . 57 GLN N . 51532 1 475 . 1 . 1 40 40 ILE H H 1 8.47094 0.0114 . 1 . . . . . 58 ILE H . 51532 1 476 . 1 . 1 40 40 ILE HA H 1 3.97492 0.08786 . 1 . . . . . 58 ILE HA . 51532 1 477 . 1 . 1 40 40 ILE HB H 1 1.90558 0.03286 . 1 . . . . . 58 ILE HB . 51532 1 478 . 1 . 1 40 40 ILE HG12 H 1 1.64417 0.04882 . 1 . . . . . 58 ILE HG12 . 51532 1 479 . 1 . 1 40 40 ILE HG13 H 1 1.1006 0.01646 . 1 . . . . . 58 ILE HG13 . 51532 1 480 . 1 . 1 40 40 ILE C C 13 175.34993 0.0138 . 1 . . . . . 58 ILE C . 51532 1 481 . 1 . 1 40 40 ILE CA C 13 64.94485 0.05095 . 1 . . . . . 58 ILE CA . 51532 1 482 . 1 . 1 40 40 ILE CB C 13 38.34098 0.06373 . 1 . . . . . 58 ILE CB . 51532 1 483 . 1 . 1 40 40 ILE CG1 C 13 27.86001 0.01251 . 1 . . . . . 58 ILE CG1 . 51532 1 484 . 1 . 1 40 40 ILE CG2 C 13 18.86573 0 . 1 . . . . . 58 ILE CG2 . 51532 1 485 . 1 . 1 40 40 ILE CD1 C 13 16.05086 0.01025 . 1 . . . . . 58 ILE CD1 . 51532 1 486 . 1 . 1 40 40 ILE N N 15 116.41322 0.04261 . 1 . . . . . 58 ILE N . 51532 1 487 . 1 . 1 41 41 SER H H 1 7.50052 0.00638 . 1 . . . . . 59 SER H . 51532 1 488 . 1 . 1 41 41 SER HA H 1 4.78079 0.00781 . 1 . . . . . 59 SER HA . 51532 1 489 . 1 . 1 41 41 SER HB2 H 1 3.74556 0.02533 . 2 . . . . . 59 SER HB2 . 51532 1 490 . 1 . 1 41 41 SER HB3 H 1 3.88931 0.04396 . 2 . . . . . 59 SER HB3 . 51532 1 491 . 1 . 1 41 41 SER HG H 1 3.76724 0.01266 . 1 . . . . . 59 SER HG . 51532 1 492 . 1 . 1 41 41 SER C C 13 177.51529 0.00461 . 1 . . . . . 59 SER C . 51532 1 493 . 1 . 1 41 41 SER CA C 13 62.43258 0.08428 . 1 . . . . . 59 SER Ca . 51532 1 494 . 1 . 1 41 41 SER N N 15 116.6602 0.03719 . 1 . . . . . 59 SER N . 51532 1 495 . 1 . 1 42 42 GLN H H 1 7.93298 0.00436 . 1 . . . . . 60 GLN H . 51532 1 496 . 1 . 1 42 42 GLN HA H 1 3.78169 0.01269 . 1 . . . . . 60 GLN HA . 51532 1 497 . 1 . 1 42 42 GLN HB2 H 1 2.07141 0.01346 . 1 . . . . . 60 GLN HB2 . 51532 1 498 . 1 . 1 42 42 GLN HB3 H 1 1.72785 0.02262 . 1 . . . . . 60 GLN HB3 . 51532 1 499 . 1 . 1 42 42 GLN HG2 H 1 2.38448 0.0005 . 1 . . . . . 60 GLN HG2 . 51532 1 500 . 1 . 1 42 42 GLN HG3 H 1 1.85248 0.05266 . 1 . . . . . 60 GLN HG3 . 51532 1 501 . 1 . 1 42 42 GLN C C 13 175.69094 0.0098 . 1 . . . . . 60 GLN C . 51532 1 502 . 1 . 1 42 42 GLN CA C 13 58.71435 0.02702 . 1 . . . . . 60 GLN CA . 51532 1 503 . 1 . 1 42 42 GLN CB C 13 27.94008 0.03314 . 1 . . . . . 60 GLN CB . 51532 1 504 . 1 . 1 42 42 GLN CG C 13 33.76638 0.01762 . 1 . . . . . 60 GLN CG . 51532 1 505 . 1 . 1 42 42 GLN CD C 13 179.56681 0 . 1 . . . . . 60 GLN CD . 51532 1 506 . 1 . 1 42 42 GLN N N 15 121.46072 0.02225 . 1 . . . . . 60 GLN N . 51532 1 507 . 1 . 1 43 43 ALA H H 1 7.36642 0.00567 . 1 . . . . . 61 ALA H . 51532 1 508 . 1 . 1 43 43 ALA HA H 1 3.70512 0.02446 . 1 . . . . . 61 ALA HA . 51532 1 509 . 1 . 1 43 43 ALA HB1 H 1 1.09427 0.02042 . 1 . . . . . 61 ALA HB1 . 51532 1 510 . 1 . 1 43 43 ALA HB2 H 1 1.09427 0.02042 . 1 . . . . . 61 ALA HB2 . 51532 1 511 . 1 . 1 43 43 ALA HB3 H 1 1.09427 0.02042 . 1 . . . . . 61 ALA HB3 . 51532 1 512 . 1 . 1 43 43 ALA C C 13 173.7797 0.00675 . 1 . . . . . 61 ALA C . 51532 1 513 . 1 . 1 43 43 ALA CA C 13 54.33087 0.04345 . 1 . . . . . 61 ALA CA . 51532 1 514 . 1 . 1 43 43 ALA CB C 13 18.38204 0.03903 . 1 . . . . . 61 ALA CB . 51532 1 515 . 1 . 1 43 43 ALA N N 15 118.43729 0.02177 . 1 . . . . . 61 ALA N . 51532 1 516 . 1 . 1 44 44 TYR H H 1 8.03253 0.00866 . 1 . . . . . 62 TYR H . 51532 1 517 . 1 . 1 44 44 TYR HA H 1 3.62492 0.01748 . 1 . . . . . 62 TYR HA . 51532 1 518 . 1 . 1 44 44 TYR HB2 H 1 2.35373 0.01779 . 1 . . . . . 62 TYR HB2 . 51532 1 519 . 1 . 1 44 44 TYR HB3 H 1 2.75964 0.01711 . 1 . . . . . 62 TYR HB3 . 51532 1 520 . 1 . 1 44 44 TYR HD1 H 1 7.04697 0.02026 . 3 . . . . . 62 TYR HD1 . 51532 1 521 . 1 . 1 44 44 TYR HD2 H 1 7.04697 0.02026 . 3 . . . . . 62 TYR HD2 . 51532 1 522 . 1 . 1 44 44 TYR HE1 H 1 6.53674 0.00746 . 3 . . . . . 62 TYR HE1 . 51532 1 523 . 1 . 1 44 44 TYR HE2 H 1 6.53674 0.00746 . 3 . . . . . 62 TYR HE2 . 51532 1 524 . 1 . 1 44 44 TYR C C 13 174.95065 0.01949 . 1 . . . . . 62 TYR C . 51532 1 525 . 1 . 1 44 44 TYR CA C 13 62.39012 0.035 . 1 . . . . . 62 TYR CA . 51532 1 526 . 1 . 1 44 44 TYR CB C 13 39.32425 0.05696 . 1 . . . . . 62 TYR CB . 51532 1 527 . 1 . 1 44 44 TYR CG C 13 126.21495 0 . 1 . . . . . 62 TYR Cg . 51532 1 528 . 1 . 1 44 44 TYR CD1 C 13 135.04161 0 . 1 . . . . . 62 TYR CD1 . 51532 1 529 . 1 . 1 44 44 TYR CD2 C 13 135.04161 0 . 1 . . . . . 62 TYR CD2 . 51532 1 530 . 1 . 1 44 44 TYR CE1 C 13 115.97278 0.00234 . 1 . . . . . 62 TYR CE1 . 51532 1 531 . 1 . 1 44 44 TYR CE2 C 13 115.97278 0.00234 . 1 . . . . . 62 TYR CE2 . 51532 1 532 . 1 . 1 44 44 TYR CZ C 13 158.67446 0 . 1 . . . . . 62 TYR Cz . 51532 1 533 . 1 . 1 44 44 TYR N N 15 115.85798 0.02222 . 1 . . . . . 62 TYR N . 51532 1 534 . 1 . 1 45 45 GLU H H 1 8.39617 0.00451 . 1 . . . . . 63 GLU H . 51532 1 535 . 1 . 1 45 45 GLU HA H 1 4.20974 0.00744 . 1 . . . . . 63 GLU HA . 51532 1 536 . 1 . 1 45 45 GLU HB2 H 1 2.33358 0.02607 . 2 . . . . . 63 GLU HB2 . 51532 1 537 . 1 . 1 45 45 GLU HG2 H 1 1.99884 0.00696 . 1 . . . . . 63 GLU HG2 . 51532 1 538 . 1 . 1 45 45 GLU HG3 H 1 1.81224 0.0071 . 1 . . . . . 63 GLU HG3 . 51532 1 539 . 1 . 1 45 45 GLU C C 13 174.89317 0.00535 . 1 . . . . . 63 GLU C . 51532 1 540 . 1 . 1 45 45 GLU CA C 13 59.95306 0.03473 . 1 . . . . . 63 GLU CA . 51532 1 541 . 1 . 1 45 45 GLU CB C 13 29.21519 0.04639 . 1 . . . . . 63 GLU CB . 51532 1 542 . 1 . 1 45 45 GLU CG C 13 36.47402 0.02549 . 1 . . . . . 63 GLU CG . 51532 1 543 . 1 . 1 45 45 GLU N N 15 121.95048 0.04085 . 1 . . . . . 63 GLU N . 51532 1 544 . 1 . 1 46 46 VAL H H 1 7.05369 0.00967 . 1 . . . . . 64 VAL H . 51532 1 545 . 1 . 1 46 46 VAL HA H 1 3.46081 0.02255 . 1 . . . . . 64 VAL HA . 51532 1 546 . 1 . 1 46 46 VAL HB H 1 2.04582 0.01631 . 1 . . . . . 64 VAL HB . 51532 1 547 . 1 . 1 46 46 VAL HG11 H 1 1.36835 0.04772 . 2 . . . . . 64 VAL HG11 . 51532 1 548 . 1 . 1 46 46 VAL HG12 H 1 1.36835 0.04772 . 2 . . . . . 64 VAL HG12 . 51532 1 549 . 1 . 1 46 46 VAL HG13 H 1 1.36835 0.04772 . 2 . . . . . 64 VAL HG13 . 51532 1 550 . 1 . 1 46 46 VAL HG21 H 1 0.87528 0.03114 . 2 . . . . . 64 VAL HG21 . 51532 1 551 . 1 . 1 46 46 VAL HG22 H 1 0.87528 0.03114 . 2 . . . . . 64 VAL HG22 . 51532 1 552 . 1 . 1 46 46 VAL HG23 H 1 0.87528 0.03114 . 2 . . . . . 64 VAL HG23 . 51532 1 553 . 1 . 1 46 46 VAL C C 13 176.69984 0.0132 . 1 . . . . . 64 VAL C . 51532 1 554 . 1 . 1 46 46 VAL CA C 13 65.76161 0.06696 . 1 . . . . . 64 VAL CA . 51532 1 555 . 1 . 1 46 46 VAL CB C 13 32.02955 0.05316 . 1 . . . . . 64 VAL CB . 51532 1 556 . 1 . 1 46 46 VAL CG1 C 13 21.16531 0.00488 . 2 . . . . . 64 VAL CG1 . 51532 1 557 . 1 . 1 46 46 VAL CG2 C 13 24.24439 0.02433 . 2 . . . . . 64 VAL CG2 . 51532 1 558 . 1 . 1 46 46 VAL N N 15 115.40177 0.02573 . 1 . . . . . 64 VAL N . 51532 1 559 . 1 . 1 47 47 LEU H H 1 7.83216 0.0038 . 1 . . . . . 65 LEU H . 51532 1 560 . 1 . 1 47 47 LEU HA H 1 3.6622 0.01892 . 1 . . . . . 65 LEU HA . 51532 1 561 . 1 . 1 47 47 LEU HB2 H 1 1.78826 0.01253 . 1 . . . . . 65 LEU HB2 . 51532 1 562 . 1 . 1 47 47 LEU HB3 H 1 1.58046 0.02381 . 1 . . . . . 65 LEU HB3 . 51532 1 563 . 1 . 1 47 47 LEU HG H 1 1.3533 0.01677 . 1 . . . . . 65 LEU HG . 51532 1 564 . 1 . 1 47 47 LEU HD11 H 1 1.00423 0.02407 . 2 . . . . . 65 LEU HD11 . 51532 1 565 . 1 . 1 47 47 LEU HD12 H 1 1.00423 0.02407 . 2 . . . . . 65 LEU HD12 . 51532 1 566 . 1 . 1 47 47 LEU HD13 H 1 1.00423 0.02407 . 2 . . . . . 65 LEU HD13 . 51532 1 567 . 1 . 1 47 47 LEU HD21 H 1 0.75304 0.01229 . 2 . . . . . 65 LEU HD21 . 51532 1 568 . 1 . 1 47 47 LEU HD22 H 1 0.75304 0.01229 . 2 . . . . . 65 LEU HD22 . 51532 1 569 . 1 . 1 47 47 LEU HD23 H 1 0.75304 0.01229 . 2 . . . . . 65 LEU HD23 . 51532 1 570 . 1 . 1 47 47 LEU C C 13 175.31681 0.01224 . 1 . . . . . 65 LEU C . 51532 1 571 . 1 . 1 47 47 LEU CA C 13 56.65409 0.05478 . 1 . . . . . 65 LEU CA . 51532 1 572 . 1 . 1 47 47 LEU CB C 13 42.43427 0.02529 . 1 . . . . . 65 LEU CB . 51532 1 573 . 1 . 1 47 47 LEU CG C 13 25.84975 0.07273 . 1 . . . . . 65 LEU CG . 51532 1 574 . 1 . 1 47 47 LEU CD1 C 13 25.59415 0 . 2 . . . . . 65 LEU CD1 . 51532 1 575 . 1 . 1 47 47 LEU CD2 C 13 22.67399 0.0065 . 2 . . . . . 65 LEU CD2 . 51532 1 576 . 1 . 1 47 47 LEU N N 15 111.82982 0.02812 . 1 . . . . . 65 LEU N . 51532 1 577 . 1 . 1 48 48 SER H H 1 7.78851 0.00442 . 1 . . . . . 66 SER H . 51532 1 578 . 1 . 1 48 48 SER HA H 1 4.76291 0.01109 . 1 . . . . . 66 SER HA . 51532 1 579 . 1 . 1 48 48 SER HB2 H 1 3.72051 0.01676 . 2 . . . . . 66 SER HB2 . 51532 1 580 . 1 . 1 48 48 SER HB3 H 1 3.49236 0.01498 . 2 . . . . . 66 SER HB3 . 51532 1 581 . 1 . 1 48 48 SER C C 13 179.17679 0.000146 . 1 . . . . . 66 SER C . 51532 1 582 . 1 . 1 48 48 SER CA C 13 59.22985 0.07433 . 1 . . . . . 66 SER CA . 51532 1 583 . 1 . 1 48 48 SER CB C 13 63.01368 0.06429 . 1 . . . . . 66 SER CB . 51532 1 584 . 1 . 1 48 48 SER N N 15 108.66929 0.03712 . 1 . . . . . 66 SER N . 51532 1 585 . 1 . 1 49 49 ASP H H 1 6.97154 0.01281 . 1 . . . . . 67 ASP H . 51532 1 586 . 1 . 1 49 49 ASP HA H 1 4.72255 0.01334 . 1 . . . . . 67 ASP HA . 51532 1 587 . 1 . 1 49 49 ASP HB2 H 1 2.99443 0.03695 . 2 . . . . . 67 ASP HB2 . 51532 1 588 . 1 . 1 49 49 ASP HB3 H 1 2.63233 0.04097 . 2 . . . . . 67 ASP HB3 . 51532 1 589 . 1 . 1 49 49 ASP C C 13 177.67515 0.00209 . 1 . . . . . 67 ASP C . 51532 1 590 . 1 . 1 49 49 ASP CA C 13 52.27736 0.08587 . 1 . . . . . 67 ASP CA . 51532 1 591 . 1 . 1 49 49 ASP CB C 13 43.48765 0.03597 . 1 . . . . . 67 ASP CB . 51532 1 592 . 1 . 1 49 49 ASP N N 15 124.71722 0.03383 . 1 . . . . . 67 ASP N . 51532 1 593 . 1 . 1 50 50 ALA H H 1 8.76711 0.00507 . 1 . . . . . 68 ALA H . 51532 1 594 . 1 . 1 50 50 ALA HA H 1 3.92605 0.00941 . 1 . . . . . 68 ALA HA . 51532 1 595 . 1 . 1 50 50 ALA HB1 H 1 1.44683 0.01442 . 1 . . . . . 68 ALA HB1 . 51532 1 596 . 1 . 1 50 50 ALA HB2 H 1 1.44683 0.01442 . 1 . . . . . 68 ALA HB2 . 51532 1 597 . 1 . 1 50 50 ALA HB3 H 1 1.44683 0.01442 . 1 . . . . . 68 ALA HB3 . 51532 1 598 . 1 . 1 50 50 ALA C C 13 171.9938 0.00683 . 1 . . . . . 68 ALA C . 51532 1 599 . 1 . 1 50 50 ALA CA C 13 55.87522 0.15664 . 1 . . . . . 68 ALA CA . 51532 1 600 . 1 . 1 50 50 ALA CB C 13 18.6067 0.06711 . 1 . . . . . 68 ALA CB . 51532 1 601 . 1 . 1 50 50 ALA N N 15 127.4659 0.04939 . 1 . . . . . 68 ALA N . 51532 1 602 . 1 . 1 51 51 LYS H H 1 7.98862 0.00547 . 1 . . . . . 69 LYS H . 51532 1 603 . 1 . 1 51 51 LYS HA H 1 4.37492 0.02953 . 1 . . . . . 69 LYS HA . 51532 1 604 . 1 . 1 51 51 LYS HB2 H 1 1.89503 0.01085 . 1 . . . . . 69 LYS HB2 . 51532 1 605 . 1 . 1 51 51 LYS HG2 H 1 1.43934 0.00445 . 1 . . . . . 69 LYS HG2 . 51532 1 606 . 1 . 1 51 51 LYS HD2 H 1 1.66656 0.00944 . 1 . . . . . 69 LYS HD2 . 51532 1 607 . 1 . 1 51 51 LYS HE2 H 1 2.88956 0.05625 . 2 . . . . . 69 LYS HE2 . 51532 1 608 . 1 . 1 51 51 LYS HE3 H 1 2.88956 0.05625 . 2 . . . . . 69 LYS HE3 . 51532 1 609 . 1 . 1 51 51 LYS HZ1 H 1 7.43053 0 . 1 . . . . . 69 LYS HZ1 . 51532 1 610 . 1 . 1 51 51 LYS HZ2 H 1 7.43053 0 . 1 . . . . . 69 LYS HZ2 . 51532 1 611 . 1 . 1 51 51 LYS HZ3 H 1 7.43053 0 . 1 . . . . . 69 LYS HZ3 . 51532 1 612 . 1 . 1 51 51 LYS C C 13 176.13883 0.01073 . 1 . . . . . 69 LYS C . 51532 1 613 . 1 . 1 51 51 LYS CA C 13 57.26686 1.06907 . 1 . . . . . 69 LYS CA . 51532 1 614 . 1 . 1 51 51 LYS CB C 13 31.25392 0.69897 . 1 . . . . . 69 LYS CB . 51532 1 615 . 1 . 1 51 51 LYS CG C 13 25.07251 0.05007 . 1 . . . . . 69 LYS CG . 51532 1 616 . 1 . 1 51 51 LYS CD C 13 27.07136 0.05077 . 1 . . . . . 69 LYS CD . 51532 1 617 . 1 . 1 51 51 LYS CE C 13 43.27357 0.08333 . 1 . . . . . 69 LYS CE . 51532 1 618 . 1 . 1 51 51 LYS N N 15 116.76065 0.04228 . 1 . . . . . 69 LYS N . 51532 1 619 . 1 . 1 52 52 LYS H H 1 8.30136 0.00372 . 1 . . . . . 70 LYS H . 51532 1 620 . 1 . 1 52 52 LYS HA H 1 4.2686 0.02094 . 1 . . . . . 70 LYS HA . 51532 1 621 . 1 . 1 52 52 LYS HB2 H 1 1.79164 0.01271 . 1 . . . . . 70 LYS HB2 . 51532 1 622 . 1 . 1 52 52 LYS HB3 H 1 1.89688 0.0123 . 1 . . . . . 70 LYS HB3 . 51532 1 623 . 1 . 1 52 52 LYS HG2 H 1 1.35342 0.01426 . 1 . . . . . 70 LYS HG2 . 51532 1 624 . 1 . 1 52 52 LYS HD2 H 1 1.62713 0.0109 . 1 . . . . . 70 LYS HD2 . 51532 1 625 . 1 . 1 52 52 LYS HE2 H 1 2.89818 0.01454 . 2 . . . . . 70 LYS HE2 . 51532 1 626 . 1 . 1 52 52 LYS HE3 H 1 2.89818 0.01454 . 2 . . . . . 70 LYS HE3 . 51532 1 627 . 1 . 1 52 52 LYS HZ1 H 1 7.49214 0 . 1 . . . . . 70 LYS HZ1 . 51532 1 628 . 1 . 1 52 52 LYS HZ2 H 1 7.49214 0 . 1 . . . . . 70 LYS HZ2 . 51532 1 629 . 1 . 1 52 52 LYS HZ3 H 1 7.49214 0 . 1 . . . . . 70 LYS HZ3 . 51532 1 630 . 1 . 1 52 52 LYS C C 13 174.20709 0.03083 . 1 . . . . . 70 LYS C . 51532 1 631 . 1 . 1 52 52 LYS CA C 13 60.19366 0.02922 . 1 . . . . . 70 LYS CA . 51532 1 632 . 1 . 1 52 52 LYS CB C 13 32.8757 0.03096 . 1 . . . . . 70 LYS CB . 51532 1 633 . 1 . 1 52 52 LYS CG C 13 26.92535 0.04488 . 1 . . . . . 70 LYS CG . 51532 1 634 . 1 . 1 52 52 LYS CD C 13 30.38101 0.01931 . 1 . . . . . 70 LYS CD . 51532 1 635 . 1 . 1 52 52 LYS CE C 13 42.18369 0.02029 . 1 . . . . . 70 LYS CE . 51532 1 636 . 1 . 1 52 52 LYS N N 15 122.01914 0.01349 . 1 . . . . . 70 LYS N . 51532 1 637 . 1 . 1 53 53 ARG H H 1 9.35961 0.00722 . 1 . . . . . 71 ARG H . 51532 1 638 . 1 . 1 53 53 ARG HA H 1 3.67063 0.0182 . 1 . . . . . 71 ARG HA . 51532 1 639 . 1 . 1 53 53 ARG HB2 H 1 2.19973 0.00437 . 1 . . . . . 71 ARG HB2 . 51532 1 640 . 1 . 1 53 53 ARG HB3 H 1 2.47015 0.01813 . 1 . . . . . 71 ARG HB3 . 51532 1 641 . 1 . 1 53 53 ARG HG2 H 1 1.77236 0.01168 . 1 . . . . . 71 ARG HG2 . 51532 1 642 . 1 . 1 53 53 ARG HG3 H 1 1.43208 0.01446 . 1 . . . . . 71 ARG HG3 . 51532 1 643 . 1 . 1 53 53 ARG HD2 H 1 2.94928 0.01334 . 1 . . . . . 71 ARG HD2 . 51532 1 644 . 1 . 1 53 53 ARG C C 13 174.83089 0.00954 . 1 . . . . . 71 ARG C . 51532 1 645 . 1 . 1 53 53 ARG CA C 13 60.42833 0.07984 . 1 . . . . . 71 ARG CA . 51532 1 646 . 1 . 1 53 53 ARG CB C 13 29.63341 0.07804 . 1 . . . . . 71 ARG CB . 51532 1 647 . 1 . 1 53 53 ARG CG C 13 26.37602 0.01048 . 1 . . . . . 71 ARG CG . 51532 1 648 . 1 . 1 53 53 ARG CD C 13 43.94089 0.00222 . 1 . . . . . 71 ARG CD . 51532 1 649 . 1 . 1 53 53 ARG N N 15 121.31067 0.04616 . 1 . . . . . 71 ARG N . 51532 1 650 . 1 . 1 54 54 GLU H H 1 7.41156 0.00452 . 1 . . . . . 72 GLU H . 51532 1 651 . 1 . 1 54 54 GLU HA H 1 4.12087 0.01571 . 1 . . . . . 72 GLU HA . 51532 1 652 . 1 . 1 54 54 GLU HB2 H 1 2.16562 0.01069 . 2 . . . . . 72 GLU HB2 . 51532 1 653 . 1 . 1 54 54 GLU HB3 H 1 2.31135 0.24419 . 2 . . . . . 72 GLU HB3 . 51532 1 654 . 1 . 1 54 54 GLU HG2 H 1 2.42343 0.0082 . 1 . . . . . 72 GLU HG2 . 51532 1 655 . 1 . 1 54 54 GLU C C 13 173.36039 0.0071 . 1 . . . . . 72 GLU C . 51532 1 656 . 1 . 1 54 54 GLU CA C 13 59.58121 0.06472 . 1 . . . . . 72 GLU CA . 51532 1 657 . 1 . 1 54 54 GLU CB C 13 29.52301 0.03967 . 1 . . . . . 72 GLU CB . 51532 1 658 . 1 . 1 54 54 GLU CG C 13 36.23763 0.04688 . 1 . . . . . 72 GLU CG . 51532 1 659 . 1 . 1 54 54 GLU N N 15 117.55484 0.03707 . 1 . . . . . 72 GLU N . 51532 1 660 . 1 . 1 55 55 LEU H H 1 7.49466 0.00433 . 1 . . . . . 73 LEU H . 51532 1 661 . 1 . 1 55 55 LEU HA H 1 4.01334 0.01861 . 1 . . . . . 73 LEU HA . 51532 1 662 . 1 . 1 55 55 LEU HB2 H 1 1.85409 0.01777 . 1 . . . . . 73 LEU HB2 . 51532 1 663 . 1 . 1 55 55 LEU HB3 H 1 1.70304 0.02029 . 1 . . . . . 73 LEU HB3 . 51532 1 664 . 1 . 1 55 55 LEU HG H 1 1.44432 0.01885 . 1 . . . . . 73 LEU Hg . 51532 1 665 . 1 . 1 55 55 LEU HD11 H 1 0.8927 0.01645 . 2 . . . . . 73 LEU HD11 . 51532 1 666 . 1 . 1 55 55 LEU HD12 H 1 0.8927 0.01645 . 2 . . . . . 73 LEU HD12 . 51532 1 667 . 1 . 1 55 55 LEU HD13 H 1 0.8927 0.01645 . 2 . . . . . 73 LEU HD13 . 51532 1 668 . 1 . 1 55 55 LEU C C 13 173.12458 0.00527 . 1 . . . . . 73 LEU C . 51532 1 669 . 1 . 1 55 55 LEU CA C 13 57.75744 0.06961 . 1 . . . . . 73 LEU CA . 51532 1 670 . 1 . 1 55 55 LEU CB C 13 42.11364 0.06237 . 1 . . . . . 73 LEU CB . 51532 1 671 . 1 . 1 55 55 LEU CG C 13 26.67072 0.00952 . 1 . . . . . 73 LEU CG . 51532 1 672 . 1 . 1 55 55 LEU CD1 C 13 24.76971 0.35706 . 2 . . . . . 73 LEU CD1 . 51532 1 673 . 1 . 1 55 55 LEU CD2 C 13 23.76584 0.00921 . 2 . . . . . 73 LEU CD2 . 51532 1 674 . 1 . 1 55 55 LEU N N 15 119.12006 0.0414 . 1 . . . . . 73 LEU N . 51532 1 675 . 1 . 1 56 56 TYR H H 1 8.97945 0.00442 . 1 . . . . . 74 TYR H . 51532 1 676 . 1 . 1 56 56 TYR HA H 1 3.99126 0.00645 . 1 . . . . . 74 TYR HA . 51532 1 677 . 1 . 1 56 56 TYR HB2 H 1 2.87165 0.02041 . 1 . . . . . 74 TYR HB2 . 51532 1 678 . 1 . 1 56 56 TYR HB3 H 1 2.99263 0.02326 . 1 . . . . . 74 TYR HB3 . 51532 1 679 . 1 . 1 56 56 TYR HD1 H 1 7.02395 0.01845 . 3 . . . . . 74 TYR HD1 . 51532 1 680 . 1 . 1 56 56 TYR HD2 H 1 7.02395 0.01845 . 3 . . . . . 74 TYR HD2 . 51532 1 681 . 1 . 1 56 56 TYR HE1 H 1 6.34161 0.01012 . 3 . . . . . 74 TYR HE1 . 51532 1 682 . 1 . 1 56 56 TYR HE2 H 1 6.34161 0.01012 . 3 . . . . . 74 TYR HE2 . 51532 1 683 . 1 . 1 56 56 TYR C C 13 172.7738 0.0071 . 1 . . . . . 74 TYR C . 51532 1 684 . 1 . 1 56 56 TYR CA C 13 61.10806 0.07914 . 1 . . . . . 74 TYR CA . 51532 1 685 . 1 . 1 56 56 TYR CB C 13 38.64805 0.10744 . 1 . . . . . 74 TYR CB . 51532 1 686 . 1 . 1 56 56 TYR CG C 13 129.08037 0 . 1 . . . . . 74 TYR CG . 51532 1 687 . 1 . 1 56 56 TYR CD1 C 13 135.5137 0 . 1 . . . . . 74 TYR CD1 . 51532 1 688 . 1 . 1 56 56 TYR CD2 C 13 135.5137 0 . 1 . . . . . 74 TYR CD2 . 51532 1 689 . 1 . 1 56 56 TYR CE1 C 13 119.05519 0.01008 . 1 . . . . . 74 TYR CE1 . 51532 1 690 . 1 . 1 56 56 TYR CE2 C 13 119.05519 0.01008 . 1 . . . . . 74 TYR CE2 . 51532 1 691 . 1 . 1 56 56 TYR CZ C 13 156.742 0 . 1 . . . . . 74 TYR CZ . 51532 1 692 . 1 . 1 56 56 TYR N N 15 121.42982 0.03342 . 1 . . . . . 74 TYR N . 51532 1 693 . 1 . 1 57 57 ASP H H 1 9.53811 0.00498 . 1 . . . . . 75 ASP H . 51532 1 694 . 1 . 1 57 57 ASP HA H 1 4.84837 0.0217 . 1 . . . . . 75 ASP HA . 51532 1 695 . 1 . 1 57 57 ASP HB2 H 1 2.92982 0.03404 . 2 . . . . . 75 ASP HB2 . 51532 1 696 . 1 . 1 57 57 ASP HB3 H 1 3.0289 0.03734 . 2 . . . . . 75 ASP HB3 . 51532 1 697 . 1 . 1 57 57 ASP C C 13 174.57533 0.02932 . 1 . . . . . 75 ASP C . 51532 1 698 . 1 . 1 57 57 ASP CA C 13 57.07466 0.04303 . 1 . . . . . 75 ASP CA . 51532 1 699 . 1 . 1 57 57 ASP CB C 13 40.03134 0.01416 . 1 . . . . . 75 ASP CB . 51532 1 700 . 1 . 1 57 57 ASP N N 15 124.84074 0.05112 . 1 . . . . . 75 ASP N . 51532 1 701 . 1 . 1 58 58 LYS H H 1 7.47164 0.00818 . 1 . . . . . 76 LYS H . 51532 1 702 . 1 . 1 58 58 LYS HA H 1 4.37933 0.02717 . 1 . . . . . 76 LYS HA . 51532 1 703 . 1 . 1 58 58 LYS HB2 H 1 1.82801 0.00925 . 1 . . . . . 76 LYS HB2 . 51532 1 704 . 1 . 1 58 58 LYS HG2 H 1 1.3618 0.00892 . 1 . . . . . 76 LYS HG2 . 51532 1 705 . 1 . 1 58 58 LYS HD2 H 1 1.49424 0.0228 . 1 . . . . . 76 LYS HD2 . 51532 1 706 . 1 . 1 58 58 LYS HE2 H 1 2.81848 0.01164 . 1 . . . . . 76 LYS HE2 . 51532 1 707 . 1 . 1 58 58 LYS HE3 H 1 2.87683 0.01653 . 1 . . . . . 76 LYS HE3 . 51532 1 708 . 1 . 1 58 58 LYS HZ1 H 1 7.36725 0 . 1 . . . . . 76 LYS HZ1 . 51532 1 709 . 1 . 1 58 58 LYS HZ2 H 1 7.36725 0 . 1 . . . . . 76 LYS HZ2 . 51532 1 710 . 1 . 1 58 58 LYS HZ3 H 1 7.36725 0 . 1 . . . . . 76 LYS HZ3 . 51532 1 711 . 1 . 1 58 58 LYS C C 13 174.36447 0.00345 . 1 . . . . . 76 LYS C . 51532 1 712 . 1 . 1 58 58 LYS CA C 13 57.95145 0.01698 . 1 . . . . . 76 LYS CA . 51532 1 713 . 1 . 1 58 58 LYS CB C 13 33.50687 0.02993 . 1 . . . . . 76 LYS CB . 51532 1 714 . 1 . 1 58 58 LYS CG C 13 25.25828 0.04334 . 1 . . . . . 76 LYS CG . 51532 1 715 . 1 . 1 58 58 LYS CD C 13 29.23707 0 . 1 . . . . . 76 LYS CD . 51532 1 716 . 1 . 1 58 58 LYS CE C 13 41.99449 0.03719 . 1 . . . . . 76 LYS CE . 51532 1 717 . 1 . 1 58 58 LYS N N 15 115.40937 0.04854 . 1 . . . . . 76 LYS N . 51532 1 718 . 1 . 1 59 59 GLY H H 1 8.36785 0.00324 . 1 . . . . . 77 GLY H . 51532 1 719 . 1 . 1 59 59 GLY HA2 H 1 4.47027 0.02085 . 2 . . . . . 77 GLY HA2 . 51532 1 720 . 1 . 1 59 59 GLY HA3 H 1 3.96964 0.01949 . 2 . . . . . 77 GLY HA3 . 51532 1 721 . 1 . 1 59 59 GLY C C 13 177.38295 0.00472 . 1 . . . . . 77 GLY C . 51532 1 722 . 1 . 1 59 59 GLY CA C 13 45.56569 0.04485 . 1 . . . . . 77 GLY CA . 51532 1 723 . 1 . 1 59 59 GLY N N 15 105.10284 0.03778 . 1 . . . . . 77 GLY N . 51532 1 724 . 1 . 1 60 60 GLY H H 1 8.957 0.00492 . 1 . . . . . 78 GLY H . 51532 1 725 . 1 . 1 60 60 GLY HA2 H 1 3.93568 0.01475 . 2 . . . . . 78 GLY HA2 . 51532 1 726 . 1 . 1 60 60 GLY HA3 H 1 3.10348 0.01392 . 2 . . . . . 78 GLY HA3 . 51532 1 727 . 1 . 1 60 60 GLY C C 13 179.04638 0.01862 . 1 . . . . . 78 GLY C . 51532 1 728 . 1 . 1 60 60 GLY CA C 13 44.35308 0.1019 . 1 . . . . . 78 GLY CA . 51532 1 729 . 1 . 1 60 60 GLY N N 15 111.91515 0.04585 . 1 . . . . . 78 GLY N . 51532 1 730 . 1 . 1 61 61 GLU H H 1 8.86043 0.01275 . 1 . . . . . 79 GLU H . 51532 1 731 . 1 . 1 61 61 GLU HA H 1 3.89605 0.01965 . 1 . . . . . 79 GLU HA . 51532 1 732 . 1 . 1 61 61 GLU HB2 H 1 2.16086 0.00813 . 1 . . . . . 79 GLU HB2 . 51532 1 733 . 1 . 1 61 61 GLU HG2 H 1 2.38482 0.015 . 1 . . . . . 79 GLU HG2 . 51532 1 734 . 1 . 1 61 61 GLU C C 13 173.68002 0.01309 . 1 . . . . . 79 GLU C . 51532 1 735 . 1 . 1 61 61 GLU CA C 13 59.87187 0.02886 . 1 . . . . . 79 GLU CA . 51532 1 736 . 1 . 1 61 61 GLU CB C 13 30.01477 0.07118 . 1 . . . . . 79 GLU CB . 51532 1 737 . 1 . 1 61 61 GLU CG C 13 37.00985 0.04283 . 1 . . . . . 79 GLU CG . 51532 1 738 . 1 . 1 61 61 GLU N N 15 121.08547 0.06934 . 1 . . . . . 79 GLU N . 51532 1 739 . 1 . 1 62 62 GLN H H 1 9.05404 0.00652 . 1 . . . . . 80 GLN H . 51532 1 740 . 1 . 1 62 62 GLN HA H 1 3.97071 0.01695 . 1 . . . . . 80 GLN HA . 51532 1 741 . 1 . 1 62 62 GLN HB2 H 1 2.14017 0.01458 . 1 . . . . . 80 GLN HB2 . 51532 1 742 . 1 . 1 62 62 GLN HB3 H 1 1.98913 0.00959 . 1 . . . . . 80 GLN HB3 . 51532 1 743 . 1 . 1 62 62 GLN HG2 H 1 2.41721 0.00484 . 1 . . . . . 80 GLN HG2 . 51532 1 744 . 1 . 1 62 62 GLN C C 13 175.10344 0.00091 . 1 . . . . . 80 GLN C . 51532 1 745 . 1 . 1 62 62 GLN CA C 13 58.37943 0.47459 . 1 . . . . . 80 GLN CA . 51532 1 746 . 1 . 1 62 62 GLN CB C 13 28.12059 0.10301 . 1 . . . . . 80 GLN CB . 51532 1 747 . 1 . 1 62 62 GLN CG C 13 33.38029 0.02072 . 1 . . . . . 80 GLN CG . 51532 1 748 . 1 . 1 62 62 GLN CD C 13 180.84481 0 . 1 . . . . . 80 GLN CD . 51532 1 749 . 1 . 1 62 62 GLN N N 15 117.70537 0.04867 . 1 . . . . . 80 GLN N . 51532 1 750 . 1 . 1 63 63 ALA H H 1 7.07122 0.00794 . 1 . . . . . 81 ALA H . 51532 1 751 . 1 . 1 63 63 ALA HA H 1 4.14842 0.01474 . 1 . . . . . 81 ALA HA . 51532 1 752 . 1 . 1 63 63 ALA HB1 H 1 1.35541 0.0147 . 1 . . . . . 81 ALA HB1 . 51532 1 753 . 1 . 1 63 63 ALA HB2 H 1 1.35541 0.0147 . 1 . . . . . 81 ALA HB2 . 51532 1 754 . 1 . 1 63 63 ALA HB3 H 1 1.35541 0.0147 . 1 . . . . . 81 ALA HB3 . 51532 1 755 . 1 . 1 63 63 ALA C C 13 173.06716 0.00497 . 1 . . . . . 81 ALA C . 51532 1 756 . 1 . 1 63 63 ALA CA C 13 53.84115 0.01249 . 1 . . . . . 81 ALA CA . 51532 1 757 . 1 . 1 63 63 ALA CB C 13 19.29332 0.07561 . 1 . . . . . 81 ALA CB . 51532 1 758 . 1 . 1 63 63 ALA N N 15 118.42302 0.02479 . 1 . . . . . 81 ALA N . 51532 1 759 . 1 . 1 64 64 ILE H H 1 7.31707 0.00709 . 1 . . . . . 82 ILE H . 51532 1 760 . 1 . 1 64 64 ILE HA H 1 4.13873 0.01061 . 1 . . . . . 82 ILE HA . 51532 1 761 . 1 . 1 64 64 ILE HB H 1 1.63126 0.02361 . 1 . . . . . 82 ILE HB . 51532 1 762 . 1 . 1 64 64 ILE HG12 H 1 1.3341 0.02178 . 2 . . . . . 82 ILE HG12 . 51532 1 763 . 1 . 1 64 64 ILE HG13 H 1 1.3341 0.02178 . 2 . . . . . 82 ILE HG13 . 51532 1 764 . 1 . 1 64 64 ILE HD11 H 1 0.96006 0.01282 . 1 . . . . . 82 ILE HD11 . 51532 1 765 . 1 . 1 64 64 ILE HD12 H 1 0.96006 0.01282 . 1 . . . . . 82 ILE HD12 . 51532 1 766 . 1 . 1 64 64 ILE HD13 H 1 0.96006 0.01282 . 1 . . . . . 82 ILE HD13 . 51532 1 767 . 1 . 1 64 64 ILE C C 13 175.11562 0 . 1 . . . . . 82 ILE C . 51532 1 768 . 1 . 1 64 64 ILE CA C 13 60.47731 0.07985 . 1 . . . . . 82 ILE CA . 51532 1 769 . 1 . 1 64 64 ILE CB C 13 37.3431 0.0391 . 1 . . . . . 82 ILE CB . 51532 1 770 . 1 . 1 64 64 ILE N N 15 113.21617 0.05327 . 1 . . . . . 82 ILE N . 51532 1 771 . 1 . 1 66 66 GLU HA H 1 4.23455 0 . 1 . . . . . 84 GLU HA . 51532 1 772 . 1 . 1 66 66 GLU HB2 H 1 2.13839 0.00963 . 1 . . . . . 84 GLU HB2 . 51532 1 773 . 1 . 1 66 66 GLU HG2 H 1 2.43097 0 . 1 . . . . . 84 GLU HG2 . 51532 1 774 . 1 . 1 66 66 GLU CA C 13 57.01387 0 . 1 . . . . . 84 GLU CA . 51532 1 775 . 1 . 1 66 66 GLU CB C 13 29.89156 0 . 1 . . . . . 84 GLU CB . 51532 1 776 . 1 . 1 66 66 GLU CG C 13 36.37415 0 . 1 . . . . . 84 GLU CG . 51532 1 777 . 1 . 1 67 67 GLY H H 1 8.12355 0.00321 . 1 . . . . . 85 GLY H . 51532 1 778 . 1 . 1 67 67 GLY HA2 H 1 3.87518 0.02207 . 2 . . . . . 85 GLY HA2 . 51532 1 779 . 1 . 1 67 67 GLY HA3 H 1 4.21998 0.01314 . 2 . . . . . 85 GLY HA3 . 51532 1 780 . 1 . 1 67 67 GLY N N 15 108.37939 0.02321 . 1 . . . . . 85 GLY N . 51532 1 781 . 1 . 1 68 68 GLY H H 1 8.05441 0.00203 . 1 . . . . . 86 GLY H . 51532 1 782 . 1 . 1 68 68 GLY HA2 H 1 4.1761 0.00562 . 2 . . . . . 86 GLY HA2 . 51532 1 783 . 1 . 1 68 68 GLY HA3 H 1 3.91862 0.01571 . 2 . . . . . 86 GLY HA3 . 51532 1 784 . 1 . 1 68 68 GLY C C 13 178.0674 0.00411 . 1 . . . . . 86 GLY C . 51532 1 785 . 1 . 1 68 68 GLY CA C 13 45.40088 0.03317 . 1 . . . . . 86 GLY CA . 51532 1 786 . 1 . 1 68 68 GLY N N 15 108.46535 0.02078 . 1 . . . . . 86 GLY N . 51532 1 787 . 1 . 1 69 69 ALA H H 1 8.29331 0.00389 . 1 . . . . . 87 ALA H . 51532 1 788 . 1 . 1 69 69 ALA HA H 1 4.29413 0.01403 . 1 . . . . . 87 ALA HA . 51532 1 789 . 1 . 1 69 69 ALA HB1 H 1 1.33948 0.01048 . 1 . . . . . 87 ALA HB1 . 51532 1 790 . 1 . 1 69 69 ALA HB2 H 1 1.33948 0.01048 . 1 . . . . . 87 ALA HB2 . 51532 1 791 . 1 . 1 69 69 ALA HB3 H 1 1.33948 0.01048 . 1 . . . . . 87 ALA HB3 . 51532 1 792 . 1 . 1 69 69 ALA C C 13 174.10203 0.00671 . 1 . . . . . 87 ALA C . 51532 1 793 . 1 . 1 69 69 ALA CA C 13 52.81516 0.05164 . 1 . . . . . 87 ALA CA . 51532 1 794 . 1 . 1 69 69 ALA CB C 13 18.95534 0.04986 . 1 . . . . . 87 ALA CB . 51532 1 795 . 1 . 1 69 69 ALA N N 15 123.67278 0.04868 . 1 . . . . . 87 ALA N . 51532 1 796 . 1 . 1 70 70 GLY H H 1 8.41612 0.00601 . 1 . . . . . 88 GLY H . 51532 1 797 . 1 . 1 70 70 GLY HA2 H 1 4.29977 0.00421 . 2 . . . . . 88 GLY HA2 . 51532 1 798 . 1 . 1 70 70 GLY HA3 H 1 3.94019 0.02223 . 2 . . . . . 88 GLY HA3 . 51532 1 799 . 1 . 1 70 70 GLY C C 13 177.84881 0.05333 . 1 . . . . . 88 GLY C . 51532 1 800 . 1 . 1 70 70 GLY CA C 13 45.43912 0.0315 . 1 . . . . . 88 GLY CA . 51532 1 801 . 1 . 1 70 70 GLY N N 15 108.0513 0.01765 . 1 . . . . . 88 GLY N . 51532 1 802 . 1 . 1 71 71 GLY H H 1 8.08029 0.01453 . 1 . . . . . 89 GLY H . 51532 1 803 . 1 . 1 71 71 GLY HA2 H 1 4.11314 0 . 2 . . . . . 89 GLY HA2 . 51532 1 804 . 1 . 1 71 71 GLY HA3 H 1 4.00606 0.05831 . 2 . . . . . 89 GLY HA3 . 51532 1 805 . 1 . 1 71 71 GLY C C 13 178.03512 0.00198 . 1 . . . . . 89 GLY C . 51532 1 806 . 1 . 1 71 71 GLY CA C 13 45.25836 0.04449 . 1 . . . . . 89 GLY CA . 51532 1 807 . 1 . 1 71 71 GLY N N 15 108.45583 0.00444 . 1 . . . . . 89 GLY N . 51532 1 808 . 1 . 1 72 72 GLY H H 1 8.08893 0.00948 . 1 . . . . . 90 GLY H . 51532 1 809 . 1 . 1 72 72 GLY HA2 H 1 3.85438 0.01519 . 2 . . . . . 90 GLY HA2 . 51532 1 810 . 1 . 1 72 72 GLY HA3 H 1 3.90022 0.0471 . 2 . . . . . 90 GLY HA3 . 51532 1 811 . 1 . 1 72 72 GLY C C 13 178.77619 0.00998 . 1 . . . . . 90 GLY C . 51532 1 812 . 1 . 1 72 72 GLY CA C 13 44.88463 0.07522 . 1 . . . . . 90 GLY CA . 51532 1 813 . 1 . 1 72 72 GLY N N 15 108.45071 0.02978 . 1 . . . . . 90 GLY N . 51532 1 814 . 1 . 1 73 73 PHE H H 1 8.05126 0.01052 . 1 . . . . . 91 PHE H . 51532 1 815 . 1 . 1 73 73 PHE HA H 1 4.75373 0.02743 . 1 . . . . . 91 PHE HA . 51532 1 816 . 1 . 1 73 73 PHE HB2 H 1 3.35881 0.05322 . 1 . . . . . 91 PHE HB2 . 51532 1 817 . 1 . 1 73 73 PHE HB3 H 1 2.96636 0.02919 . 1 . . . . . 91 PHE HB3 . 51532 1 818 . 1 . 1 73 73 PHE HD1 H 1 7.38218 0.014 . 3 . . . . . 91 PHE HD1 . 51532 1 819 . 1 . 1 73 73 PHE HD2 H 1 7.38218 0.014 . 3 . . . . . 91 PHE HD2 . 51532 1 820 . 1 . 1 73 73 PHE HZ H 1 7.38623 0 . 1 . . . . . 91 PHE HZ . 51532 1 821 . 1 . 1 73 73 PHE C C 13 175.69346 0.00449 . 1 . . . . . 91 PHE C . 51532 1 822 . 1 . 1 73 73 PHE CA C 13 57.62289 0.03573 . 1 . . . . . 91 PHE CA . 51532 1 823 . 1 . 1 73 73 PHE CB C 13 40.20452 0.0117 . 1 . . . . . 91 PHE CB . 51532 1 824 . 1 . 1 73 73 PHE CG C 13 140.1647 0 . 1 . . . . . 91 PHE CG . 51532 1 825 . 1 . 1 73 73 PHE CD1 C 13 132.20298 0 . 1 . . . . . 91 PHE CD1 . 51532 1 826 . 1 . 1 73 73 PHE CD2 C 13 132.20298 0 . 1 . . . . . 91 PHE CD2 . 51532 1 827 . 1 . 1 73 73 PHE CE1 C 13 130.70755 0 . 1 . . . . . 91 PHE CE1 . 51532 1 828 . 1 . 1 73 73 PHE CE2 C 13 130.70755 0 . 1 . . . . . 91 PHE CE2 . 51532 1 829 . 1 . 1 73 73 PHE N N 15 119.16173 0.01938 . 1 . . . . . 91 PHE N . 51532 1 830 . 1 . 1 74 74 GLY H H 1 9.64603 0.01216 . 1 . . . . . 92 GLY H . 51532 1 831 . 1 . 1 74 74 GLY HA2 H 1 4.11204 0.01105 . 2 . . . . . 92 GLY HA2 . 51532 1 832 . 1 . 1 74 74 GLY HA3 H 1 3.75118 0.02267 . 2 . . . . . 92 GLY HA3 . 51532 1 833 . 1 . 1 74 74 GLY C C 13 178.61958 0.00824 . 1 . . . . . 92 GLY C . 51532 1 834 . 1 . 1 74 74 GLY CA C 13 44.56137 0.08074 . 1 . . . . . 92 GLY CA . 51532 1 835 . 1 . 1 74 74 GLY N N 15 112.1025 0.05944 . 1 . . . . . 92 GLY N . 51532 1 836 . 1 . 1 75 75 SER H H 1 8.72988 0.00389 . 1 . . . . . 93 SER H . 51532 1 837 . 1 . 1 75 75 SER HA H 1 4.82422 0.02151 . 1 . . . . . 93 SER HA . 51532 1 838 . 1 . 1 75 75 SER HB2 H 1 4.03356 0.01862 . 2 . . . . . 93 SER HB2 . 51532 1 839 . 1 . 1 75 75 SER HB3 H 1 3.79622 0.02226 . 2 . . . . . 93 SER HB3 . 51532 1 840 . 1 . 1 75 75 SER C C 13 178.07088 0 . 1 . . . . . 93 SER C . 51532 1 841 . 1 . 1 75 75 SER CA C 13 55.93987 0.04987 . 1 . . . . . 93 SER CA . 51532 1 842 . 1 . 1 75 75 SER CB C 13 63.6349 0.04789 . 1 . . . . . 93 SER CB . 51532 1 843 . 1 . 1 75 75 SER N N 15 117.34784 0.03758 . 1 . . . . . 93 SER N . 51532 1 844 . 1 . 1 76 76 PRO HA H 1 4.38651 0.05472 . 1 . . . . . 94 PRO HA . 51532 1 845 . 1 . 1 76 76 PRO HB2 H 1 2.12692 0.04217 . 1 . . . . . 94 PRO HB2 . 51532 1 846 . 1 . 1 76 76 PRO HD2 H 1 3.43388 0.04245 . 1 . . . . . 94 PRO HD2 . 51532 1 847 . 1 . 1 76 76 PRO C C 13 174.01301 0.01313 . 1 . . . . . 94 PRO C . 51532 1 848 . 1 . 1 76 76 PRO CA C 13 65.3075 0.01174 . 1 . . . . . 94 PRO CA . 51532 1 849 . 1 . 1 76 76 PRO CB C 13 32.44846 0.04881 . 1 . . . . . 94 PRO CB . 51532 1 850 . 1 . 1 76 76 PRO CG C 13 27.95822 0 . 1 . . . . . 94 PRO CG . 51532 1 851 . 1 . 1 76 76 PRO CD C 13 50.6795 0.05705 . 1 . . . . . 94 PRO CD . 51532 1 852 . 1 . 1 77 77 MET H H 1 8.31258 0.00408 . 1 . . . . . 95 MET H . 51532 1 853 . 1 . 1 77 77 MET HA H 1 4.6192 0.01781 . 1 . . . . . 95 MET HA . 51532 1 854 . 1 . 1 77 77 MET HB2 H 1 2.04619 0.0172 . 1 . . . . . 95 MET HB2 . 51532 1 855 . 1 . 1 77 77 MET HB3 H 1 1.93054 0.00177 . 1 . . . . . 95 MET HB3 . 51532 1 856 . 1 . 1 77 77 MET HG2 H 1 2.60359 0.0079 . 1 . . . . . 95 MET HG2 . 51532 1 857 . 1 . 1 77 77 MET HE1 H 1 1.4559 0.00234 . 1 . . . . . 95 MET HE1 . 51532 1 858 . 1 . 1 77 77 MET HE2 H 1 1.4559 0.00234 . 1 . . . . . 95 MET HE2 . 51532 1 859 . 1 . 1 77 77 MET HE3 H 1 1.4559 0.00234 . 1 . . . . . 95 MET HE3 . 51532 1 860 . 1 . 1 77 77 MET C C 13 174.66327 0.000352 . 1 . . . . . 95 MET C . 51532 1 861 . 1 . 1 77 77 MET CA C 13 56.66933 0.04222 . 1 . . . . . 95 MET CA . 51532 1 862 . 1 . 1 77 77 MET CB C 13 31.15007 0.04079 . 1 . . . . . 95 MET CB . 51532 1 863 . 1 . 1 77 77 MET CG C 13 32.82401 0.02722 . 1 . . . . . 95 MET CG . 51532 1 864 . 1 . 1 77 77 MET CE C 13 15.92471 0.04948 . 1 . . . . . 95 MET CE . 51532 1 865 . 1 . 1 77 77 MET N N 15 116.08162 0.03227 . 1 . . . . . 95 MET N . 51532 1 866 . 1 . 1 78 78 ASP H H 1 7.70351 0.01341 . 1 . . . . . 96 ASP H . 51532 1 867 . 1 . 1 78 78 ASP HA H 1 4.21092 0.03429 . 1 . . . . . 96 ASP HA . 51532 1 868 . 1 . 1 78 78 ASP HB2 H 1 2.52302 0.01854 . 2 . . . . . 96 ASP HB2 . 51532 1 869 . 1 . 1 78 78 ASP HB3 H 1 2.07279 0.04297 . 2 . . . . . 96 ASP HB3 . 51532 1 870 . 1 . 1 78 78 ASP C C 13 173.86545 0.01672 . 1 . . . . . 96 ASP C . 51532 1 871 . 1 . 1 78 78 ASP CA C 13 56.8756 0.06303 . 1 . . . . . 96 ASP CA . 51532 1 872 . 1 . 1 78 78 ASP CB C 13 40.20991 0.09436 . 1 . . . . . 96 ASP CB . 51532 1 873 . 1 . 1 78 78 ASP N N 15 120.86402 0.03024 . 1 . . . . . 96 ASP N . 51532 1 874 . 1 . 1 79 79 ILE H H 1 7.81575 0.00356 . 1 . . . . . 97 ILE H . 51532 1 875 . 1 . 1 79 79 ILE HA H 1 3.76056 0.01492 . 1 . . . . . 97 ILE HA . 51532 1 876 . 1 . 1 79 79 ILE HB H 1 1.99211 0.01259 . 1 . . . . . 97 ILE HB . 51532 1 877 . 1 . 1 79 79 ILE HG12 H 1 1.16593 0.00572 . 1 . . . . . 97 ILE HG11 . 51532 1 878 . 1 . 1 79 79 ILE HG13 H 1 1.42395 0.02096 . 1 . . . . . 97 ILE HG12 . 51532 1 879 . 1 . 1 79 79 ILE HG21 H 1 0.8991 0.02704 . 1 . . . . . 97 ILE HG21 . 51532 1 880 . 1 . 1 79 79 ILE HG22 H 1 0.8991 0.02704 . 1 . . . . . 97 ILE HG22 . 51532 1 881 . 1 . 1 79 79 ILE HG23 H 1 0.8991 0.02704 . 1 . . . . . 97 ILE HG23 . 51532 1 882 . 1 . 1 79 79 ILE HD11 H 1 0.66331 0.00614 . 1 . . . . . 97 ILE HD11 . 51532 1 883 . 1 . 1 79 79 ILE HD12 H 1 0.66331 0.00614 . 1 . . . . . 97 ILE HD12 . 51532 1 884 . 1 . 1 79 79 ILE HD13 H 1 0.66331 0.00614 . 1 . . . . . 97 ILE HD13 . 51532 1 885 . 1 . 1 79 79 ILE C C 13 174.84025 0.03718 . 1 . . . . . 97 ILE C . 51532 1 886 . 1 . 1 79 79 ILE CA C 13 63.7056 0.10343 . 1 . . . . . 97 ILE CA . 51532 1 887 . 1 . 1 79 79 ILE CB C 13 37.5887 0.0495 . 1 . . . . . 97 ILE CB . 51532 1 888 . 1 . 1 79 79 ILE CG1 C 13 28.34124 0.03879 . 1 . . . . . 97 ILE CG1 . 51532 1 889 . 1 . 1 79 79 ILE CG2 C 13 16.8253 0 . 1 . . . . . 97 ILE CG2 . 51532 1 890 . 1 . 1 79 79 ILE CD1 C 13 12.49274 0.04714 . 1 . . . . . 97 ILE CD1 . 51532 1 891 . 1 . 1 79 79 ILE N N 15 121.50681 0.02199 . 1 . . . . . 97 ILE N . 51532 1 892 . 1 . 1 80 80 PHE H H 1 7.97531 0.00988 . 1 . . . . . 98 PHE H . 51532 1 893 . 1 . 1 80 80 PHE HA H 1 4.61108 0.01501 . 1 . . . . . 98 PHE HA . 51532 1 894 . 1 . 1 80 80 PHE HB2 H 1 1.98761 0.01781 . 1 . . . . . 98 PHE HB2 . 51532 1 895 . 1 . 1 80 80 PHE HD1 H 1 7.24471 0.00386 . 3 . . . . . 98 PHE HD1 . 51532 1 896 . 1 . 1 80 80 PHE HD2 H 1 7.24471 0.00386 . 3 . . . . . 98 PHE HD2 . 51532 1 897 . 1 . 1 80 80 PHE HE1 H 1 6.65173 0.00842 . 3 . . . . . 98 PHE HE1 . 51532 1 898 . 1 . 1 80 80 PHE HE2 H 1 6.65173 0.00842 . 3 . . . . . 98 PHE HE2 . 51532 1 899 . 1 . 1 80 80 PHE HZ H 1 7.16231 0 . 1 . . . . . 98 PHE HZ . 51532 1 900 . 1 . 1 80 80 PHE C C 13 175.02603 0.03014 . 1 . . . . . 98 PHE C . 51532 1 901 . 1 . 1 80 80 PHE CA C 13 61.53962 0.06809 . 1 . . . . . 98 PHE CA . 51532 1 902 . 1 . 1 80 80 PHE CB C 13 39.83019 0.05656 . 1 . . . . . 98 PHE CB . 51532 1 903 . 1 . 1 80 80 PHE CG C 13 137.41833 0 . 1 . . . . . 98 PHE CG . 51532 1 904 . 1 . 1 80 80 PHE CD1 C 13 130.93774 0.00532 . 1 . . . . . 98 PHE CD1 . 51532 1 905 . 1 . 1 80 80 PHE CD2 C 13 130.93774 0.00532 . 1 . . . . . 98 PHE CD2 . 51532 1 906 . 1 . 1 80 80 PHE CE1 C 13 130.14862 0.06616 . 1 . . . . . 98 PHE CE1 . 51532 1 907 . 1 . 1 80 80 PHE CE2 C 13 130.14862 0.06616 . 1 . . . . . 98 PHE CE2 . 51532 1 908 . 1 . 1 80 80 PHE N N 15 121.71568 0.02809 . 1 . . . . . 98 PHE N . 51532 1 909 . 1 . 1 81 81 ASP H H 1 8.6371 0.00744 . 1 . . . . . 99 ASP H . 51532 1 910 . 1 . 1 81 81 ASP HA H 1 4.54505 0.01515 . 1 . . . . . 99 ASP HA . 51532 1 911 . 1 . 1 81 81 ASP HB2 H 1 2.89097 0.01623 . 2 . . . . . 99 ASP HB2 . 51532 1 912 . 1 . 1 81 81 ASP HB3 H 1 2.69501 0.02297 . 2 . . . . . 99 ASP HB3 . 51532 1 913 . 1 . 1 81 81 ASP C C 13 173.10521 0.00763 . 1 . . . . . 99 ASP C . 51532 1 914 . 1 . 1 81 81 ASP CA C 13 56.94174 0.07049 . 1 . . . . . 99 ASP CA . 51532 1 915 . 1 . 1 81 81 ASP CB C 13 40.78648 0.03847 . 1 . . . . . 99 ASP CB . 51532 1 916 . 1 . 1 81 81 ASP N N 15 119.80055 0.0266 . 1 . . . . . 99 ASP N . 51532 1 917 . 1 . 1 82 82 MET H H 1 8.14442 0.00499 . 1 . . . . . 100 MET H . 51532 1 918 . 1 . 1 82 82 MET HA H 1 4.12359 0.0064 . 1 . . . . . 100 MET HA . 51532 1 919 . 1 . 1 82 82 MET HB2 H 1 2.10829 0.00439 . 1 . . . . . 100 MET HB2 . 51532 1 920 . 1 . 1 82 82 MET HB3 H 1 1.81207 0.02026 . 1 . . . . . 100 MET HB3 . 51532 1 921 . 1 . 1 82 82 MET HG2 H 1 2.57204 0.02049 . 1 . . . . . 100 MET HG2 . 51532 1 922 . 1 . 1 82 82 MET HE1 H 1 1.98465 0 . 1 . . . . . 100 MET He* . 51532 1 923 . 1 . 1 82 82 MET HE2 H 1 1.98465 0 . 1 . . . . . 100 MET He* . 51532 1 924 . 1 . 1 82 82 MET HE3 H 1 1.98465 0 . 1 . . . . . 100 MET He* . 51532 1 925 . 1 . 1 82 82 MET C C 13 174.69548 0.01895 . 1 . . . . . 100 MET C . 51532 1 926 . 1 . 1 82 82 MET CA C 13 59.7042 1.31052 . 1 . . . . . 100 MET CA . 51532 1 927 . 1 . 1 82 82 MET CB C 13 32.3592 0.26657 . 1 . . . . . 100 MET CB . 51532 1 928 . 1 . 1 82 82 MET CG C 13 32.17957 0.02668 . 1 . . . . . 100 MET CG . 51532 1 929 . 1 . 1 82 82 MET CE C 13 19.02938 0.04922 . 1 . . . . . 100 MET CE . 51532 1 930 . 1 . 1 82 82 MET N N 15 119.13704 0.02527 . 1 . . . . . 100 MET N . 51532 1 931 . 1 . 1 83 83 PHE H H 1 8.46264 0.01012 . 1 . . . . . 101 PHE H . 51532 1 932 . 1 . 1 83 83 PHE HA H 1 4.58291 0.00435 . 1 . . . . . 101 PHE Ha . 51532 1 933 . 1 . 1 83 83 PHE HB2 H 1 2.92899 0.02213 . 1 . . . . . 101 PHE HB2 . 51532 1 934 . 1 . 1 83 83 PHE HB3 H 1 2.86351 0 . 1 . . . . . 101 PHE HB3 . 51532 1 935 . 1 . 1 83 83 PHE HD1 H 1 7.21271 0.01911 . 3 . . . . . 101 PHE HD1 . 51532 1 936 . 1 . 1 83 83 PHE HD2 H 1 7.21271 0.01911 . 3 . . . . . 101 PHE HD2 . 51532 1 937 . 1 . 1 83 83 PHE HE1 H 1 7.0856 0.01766 . 3 . . . . . 101 PHE HE1 . 51532 1 938 . 1 . 1 83 83 PHE HE2 H 1 7.0856 0.01766 . 3 . . . . . 101 PHE HE2 . 51532 1 939 . 1 . 1 83 83 PHE C C 13 175.18185 0.06239 . 1 . . . . . 101 PHE C . 51532 1 940 . 1 . 1 83 83 PHE CA C 13 60.80466 0.02556 . 1 . . . . . 101 PHE CA . 51532 1 941 . 1 . 1 83 83 PHE CB C 13 39.79844 0.01984 . 1 . . . . . 101 PHE CB . 51532 1 942 . 1 . 1 83 83 PHE CG C 13 139.47861 0 . 1 . . . . . 101 PHE CG . 51532 1 943 . 1 . 1 83 83 PHE CD1 C 13 131.27695 0.01676 . 1 . . . . . 101 PHE CD1 . 51532 1 944 . 1 . 1 83 83 PHE CD2 C 13 131.27695 0.01676 . 1 . . . . . 101 PHE CD2 . 51532 1 945 . 1 . 1 83 83 PHE CE1 C 13 129.92027 0 . 1 . . . . . 101 PHE CE1 . 51532 1 946 . 1 . 1 83 83 PHE CE2 C 13 129.92027 0 . 1 . . . . . 101 PHE CE2 . 51532 1 947 . 1 . 1 83 83 PHE N N 15 116.30396 0.12439 . 1 . . . . . 101 PHE N . 51532 1 948 . 1 . 1 84 84 PHE H H 1 8.46704 0.00591 . 1 . . . . . 102 PHE H . 51532 1 949 . 1 . 1 84 84 PHE HA H 1 4.06487 0 . 1 . . . . . 102 PHE HA . 51532 1 950 . 1 . 1 84 84 PHE HB2 H 1 2.51353 0 . 1 . . . . . 102 PHE HB2 . 51532 1 951 . 1 . 1 84 84 PHE HB3 H 1 2.13848 0 . 1 . . . . . 102 PHE HB3 . 51532 1 952 . 1 . 1 84 84 PHE HD1 H 1 7.01801 0 . 3 . . . . . 102 PHE HD1 . 51532 1 953 . 1 . 1 84 84 PHE HD2 H 1 7.01801 0 . 3 . . . . . 102 PHE HD2 . 51532 1 954 . 1 . 1 84 84 PHE HE1 H 1 7.15932 0 . 3 . . . . . 102 PHE HE1 . 51532 1 955 . 1 . 1 84 84 PHE HE2 H 1 7.15932 0 . 3 . . . . . 102 PHE HE2 . 51532 1 956 . 1 . 1 84 84 PHE C C 13 175.61506 0.00399 . 1 . . . . . 102 PHE C . 51532 1 957 . 1 . 1 84 84 PHE CA C 13 59.62081 0.05593 . 1 . . . . . 102 PHE CA . 51532 1 958 . 1 . 1 84 84 PHE CB C 13 39.30252 0.0447 . 1 . . . . . 102 PHE CB . 51532 1 959 . 1 . 1 84 84 PHE CG C 13 136.42479 0 . 1 . . . . . 102 PHE CG . 51532 1 960 . 1 . 1 84 84 PHE N N 15 115.9689 0.04324 . 1 . . . . . 102 PHE N . 51532 1 961 . 1 . 1 85 85 GLY H H 1 7.94454 0.01032 . 1 . . . . . 103 GLY H . 51532 1 962 . 1 . 1 85 85 GLY HA2 H 1 4.08893 0.00378 . 2 . . . . . 103 GLY HA2 . 51532 1 963 . 1 . 1 85 85 GLY HA3 H 1 3.97046 0.01739 . 2 . . . . . 103 GLY HA3 . 51532 1 964 . 1 . 1 85 85 GLY C C 13 177.49744 0.04544 . 1 . . . . . 103 GLY C . 51532 1 965 . 1 . 1 85 85 GLY CA C 13 45.42229 0.02753 . 1 . . . . . 103 GLY CA . 51532 1 966 . 1 . 1 85 85 GLY N N 15 109.07447 0.02494 . 1 . . . . . 103 GLY N . 51532 1 967 . 1 . 1 86 86 GLY H H 1 8.29077 0.00776 . 1 . . . . . 104 GLY H . 51532 1 968 . 1 . 1 86 86 GLY HA2 H 1 4.14688 0.01488 . 2 . . . . . 104 GLY HA2 . 51532 1 969 . 1 . 1 86 86 GLY HA3 H 1 3.9839 0.01692 . 2 . . . . . 104 GLY HA3 . 51532 1 970 . 1 . 1 86 86 GLY C C 13 177.42079 0.000385 . 1 . . . . . 104 GLY C . 51532 1 971 . 1 . 1 86 86 GLY CA C 13 45.49918 0.000473 . 1 . . . . . 104 GLY CA . 51532 1 972 . 1 . 1 86 86 GLY N N 15 108.74934 0.02648 . 1 . . . . . 104 GLY N . 51532 1 973 . 1 . 1 87 87 GLY H H 1 8.40618 0.01188 . 1 . . . . . 105 GLY H . 51532 1 974 . 1 . 1 87 87 GLY HA2 H 1 4.11411 0.028 . 2 . . . . . 105 GLY HA2 . 51532 1 975 . 1 . 1 87 87 GLY HA3 H 1 3.94018 0.01592 . 2 . . . . . 105 GLY HA3 . 51532 1 976 . 1 . 1 87 87 GLY C C 13 177.88835 0 . 1 . . . . . 105 GLY C . 51532 1 977 . 1 . 1 87 87 GLY CA C 13 45.61527 0.00799 . 1 . . . . . 105 GLY CA . 51532 1 978 . 1 . 1 87 87 GLY N N 15 108.86885 0.06495 . 1 . . . . . 105 GLY N . 51532 1 979 . 1 . 1 89 89 ARG HA H 1 4.27111 0.00123 . 1 . . . . . 107 ARG HA . 51532 1 980 . 1 . 1 89 89 ARG HB2 H 1 1.8245 0 . 2 . . . . . 107 ARG HB2 . 51532 1 981 . 1 . 1 89 89 ARG HB3 H 1 1.79355 0.00223 . 2 . . . . . 107 ARG HB3 . 51532 1 982 . 1 . 1 89 89 ARG HG2 H 1 1.53043 0 . 1 . . . . . 107 ARG HG2 . 51532 1 983 . 1 . 1 89 89 ARG HG3 H 1 1.60925 0.00453 . 1 . . . . . 107 ARG HG3 . 51532 1 984 . 1 . 1 89 89 ARG HD2 H 1 3.00857 0.01875 . 1 . . . . . 107 ARG HD2 . 51532 1 985 . 1 . 1 89 89 ARG C C 13 175.09298 0 . 1 . . . . . 107 ARG C . 51532 1 986 . 1 . 1 89 89 ARG CA C 13 59.84874 0.01231 . 1 . . . . . 107 ARG CA . 51532 1 987 . 1 . 1 89 89 ARG CB C 13 29.47867 0.00565 . 1 . . . . . 107 ARG CB . 51532 1 988 . 1 . 1 89 89 ARG CG C 13 27.6688 0.02918 . 1 . . . . . 107 ARG CG . 51532 1 989 . 1 . 1 89 89 ARG CD C 13 42.92169 0 . 1 . . . . . 107 ARG CD . 51532 1 990 . 1 . 1 89 89 ARG CZ C 13 158.52328 0 . 1 . . . . . 107 ARG CZ . 51532 1 991 . 1 . 1 90 90 MET H H 1 7.84218 0.01427 . 1 . . . . . 108 MET H . 51532 1 992 . 1 . 1 90 90 MET HA H 1 4.77989 0.00525 . 1 . . . . . 108 MET HA . 51532 1 993 . 1 . 1 90 90 MET HB2 H 1 1.96269 0.04191 . 1 . . . . . 108 MET HB2 . 51532 1 994 . 1 . 1 90 90 MET HG2 H 1 2.30833 0.3928 . 1 . . . . . 108 MET HG2 . 51532 1 995 . 1 . 1 90 90 MET HE1 H 1 1.98855 0.01731 . 1 . . . . . 108 MET He* . 51532 1 996 . 1 . 1 90 90 MET HE2 H 1 1.98855 0.01731 . 1 . . . . . 108 MET He* . 51532 1 997 . 1 . 1 90 90 MET HE3 H 1 1.98855 0.01731 . 1 . . . . . 108 MET He* . 51532 1 998 . 1 . 1 90 90 MET C C 13 174.78236 0.00334 . 1 . . . . . 108 MET C . 51532 1 999 . 1 . 1 90 90 MET CA C 13 57.85681 0.01888 . 1 . . . . . 108 MET CA . 51532 1 1000 . 1 . 1 90 90 MET CB C 13 32.76911 0.0041 . 1 . . . . . 108 MET CB . 51532 1 1001 . 1 . 1 90 90 MET CG C 13 29.95853 0.04033 . 1 . . . . . 108 MET CG . 51532 1 1002 . 1 . 1 90 90 MET CE C 13 18.85393 0.02755 . 1 . . . . . 108 MET CE . 51532 1 1003 . 1 . 1 90 90 MET N N 15 120.5454 0.02834 . 1 . . . . . 108 MET N . 51532 1 1004 . 1 . 1 91 91 GLN H H 1 8.01575 0.00948 . 1 . . . . . 109 GLN H . 51532 1 1005 . 1 . 1 91 91 GLN HA H 1 3.94394 0.00584 . 1 . . . . . 109 GLN HA . 51532 1 1006 . 1 . 1 91 91 GLN HB2 H 1 1.88767 0.00152 . 1 . . . . . 109 GLN HB2 . 51532 1 1007 . 1 . 1 91 91 GLN HB3 H 1 2.03341 0.0115 . 1 . . . . . 109 GLN HB3 . 51532 1 1008 . 1 . 1 91 91 GLN HG2 H 1 2.26511 0.000187 . 1 . . . . . 109 GLN HG2 . 51532 1 1009 . 1 . 1 91 91 GLN HE21 H 1 6.98595 0 . 1 . . . . . 109 GLN HE21 . 51532 1 1010 . 1 . 1 91 91 GLN C C 13 175.80813 0.03502 . 1 . . . . . 109 GLN C . 51532 1 1011 . 1 . 1 91 91 GLN CA C 13 56.53443 0.52359 . 1 . . . . . 109 GLN CA . 51532 1 1012 . 1 . 1 91 91 GLN CB C 13 30.32918 0.2777 . 1 . . . . . 109 GLN CB . 51532 1 1013 . 1 . 1 91 91 GLN CG C 13 33.92931 0.06646 . 1 . . . . . 109 GLN CG . 51532 1 1014 . 1 . 1 91 91 GLN CD C 13 177.76323 0 . 1 . . . . . 109 GLN CD . 51532 1 1015 . 1 . 1 91 91 GLN N N 15 119.3797 0.01821 . 1 . . . . . 109 GLN N . 51532 1 1016 . 1 . 1 92 92 ARG H H 1 8.39892 0.00508 . 1 . . . . . 110 ARG H . 51532 1 1017 . 1 . 1 92 92 ARG HA H 1 4.22544 0.01692 . 1 . . . . . 110 ARG HA . 51532 1 1018 . 1 . 1 92 92 ARG HB2 H 1 1.81346 0.00299 . 1 . . . . . 110 ARG HB2 . 51532 1 1019 . 1 . 1 92 92 ARG HB3 H 1 1.99867 0.01941 . 1 . . . . . 110 ARG HB3 . 51532 1 1020 . 1 . 1 92 92 ARG HG2 H 1 1.56156 0.01626 . 1 . . . . . 110 ARG HG2 . 51532 1 1021 . 1 . 1 92 92 ARG HD2 H 1 3.16652 0.03695 . 1 . . . . . 110 ARG HD2 . 51532 1 1022 . 1 . 1 92 92 ARG HE H 1 7.21773 0 . 1 . . . . . 110 ARG HE . 51532 1 1023 . 1 . 1 92 92 ARG C C 13 178.03939 0.02103 . 1 . . . . . 110 ARG C . 51532 1 1024 . 1 . 1 92 92 ARG CA C 13 57.03176 0.02288 . 1 . . . . . 110 ARG CA . 51532 1 1025 . 1 . 1 92 92 ARG CB C 13 29.84466 0.01634 . 1 . . . . . 110 ARG CB . 51532 1 1026 . 1 . 1 92 92 ARG N N 15 121.1296 0.04166 . 1 . . . . . 110 ARG N . 51532 1 1027 . 1 . 1 93 93 GLU H H 1 8.2415 0.01047 . 1 . . . . . 111 GLU H . 51532 1 1028 . 1 . 1 93 93 GLU HA H 1 4.3868 0.0105 . 1 . . . . . 111 GLU HA . 51532 1 1029 . 1 . 1 93 93 GLU HB2 H 1 1.91137 0.022 . 1 . . . . . 111 GLU HB2 . 51532 1 1030 . 1 . 1 93 93 GLU HG2 H 1 2.42429 0 . 1 . . . . . 111 GLU HG2 . 51532 1 1031 . 1 . 1 93 93 GLU C C 13 175.6598 0.07298 . 1 . . . . . 111 GLU C . 51532 1 1032 . 1 . 1 93 93 GLU CA C 13 56.85222 0.03752 . 1 . . . . . 111 GLU CA . 51532 1 1033 . 1 . 1 93 93 GLU CB C 13 30.38058 0.2054 . 1 . . . . . 111 GLU CB . 51532 1 1034 . 1 . 1 93 93 GLU CG C 13 37.78489 0.01143 . 1 . . . . . 111 GLU CG . 51532 1 1035 . 1 . 1 93 93 GLU N N 15 122.49633 0.0303 . 1 . . . . . 111 GLU N . 51532 1 1036 . 1 . 1 94 94 ARG H H 1 8.38224 0.01132 . 1 . . . . . 112 ARG H . 51532 1 1037 . 1 . 1 94 94 ARG HA H 1 4.7639 0.01327 . 1 . . . . . 112 ARG HA . 51532 1 1038 . 1 . 1 94 94 ARG HB2 H 1 1.82053 0.00451 . 1 . . . . . 112 ARG HB2 . 51532 1 1039 . 1 . 1 94 94 ARG HB3 H 1 1.99288 0.00196 . 1 . . . . . 112 ARG HB3 . 51532 1 1040 . 1 . 1 94 94 ARG HG2 H 1 1.66494 0 . 1 . . . . . 112 ARG HG2 . 51532 1 1041 . 1 . 1 94 94 ARG HG3 H 1 1.53115 0 . 1 . . . . . 112 ARG HG3 . 51532 1 1042 . 1 . 1 94 94 ARG HD2 H 1 3.00036 0.01203 . 1 . . . . . 112 ARG HD2 . 51532 1 1043 . 1 . 1 94 94 ARG HD3 H 1 3.41564 0 . 1 . . . . . 112 ARG HD3 . 51532 1 1044 . 1 . 1 94 94 ARG C C 13 175.96715 0.11481 . 1 . . . . . 112 ARG C . 51532 1 1045 . 1 . 1 94 94 ARG CA C 13 55.89114 0.09181 . 1 . . . . . 112 ARG CA . 51532 1 1046 . 1 . 1 94 94 ARG CB C 13 32.2845 0.06779 . 1 . . . . . 112 ARG CB . 51532 1 1047 . 1 . 1 94 94 ARG CG C 13 28.23491 0 . 1 . . . . . 112 ARG CG . 51532 1 1048 . 1 . 1 94 94 ARG CD C 13 43.39717 0.04127 . 1 . . . . . 112 ARG CD . 51532 1 1049 . 1 . 1 94 94 ARG N N 15 120.03828 0.04513 . 1 . . . . . 112 ARG N . 51532 1 1050 . 1 . 1 95 95 ARG H H 1 8.26304 0.00796 . 1 . . . . . 113 ARG H . 51532 1 1051 . 1 . 1 95 95 ARG HA H 1 4.25116 0.01273 . 1 . . . . . 113 ARG HA . 51532 1 1052 . 1 . 1 95 95 ARG HB2 H 1 2.00159 0.01392 . 1 . . . . . 113 ARG HB2 . 51532 1 1053 . 1 . 1 95 95 ARG HB3 H 1 1.78415 0.01504 . 1 . . . . . 113 ARG HB3 . 51532 1 1054 . 1 . 1 95 95 ARG HG2 H 1 1.62282 0.00991 . 1 . . . . . 113 ARG HG2 . 51532 1 1055 . 1 . 1 95 95 ARG HD2 H 1 3.32051 0 . 1 . . . . . 113 ARG HD2 . 51532 1 1056 . 1 . 1 95 95 ARG C C 13 175.72747 0.0118 . 1 . . . . . 113 ARG C . 51532 1 1057 . 1 . 1 95 95 ARG CA C 13 56.23188 0.04384 . 1 . . . . . 113 ARG CA . 51532 1 1058 . 1 . 1 95 95 ARG CB C 13 30.83847 0.0284 . 1 . . . . . 113 ARG CB . 51532 1 1059 . 1 . 1 95 95 ARG CG C 13 27.17828 0 . 1 . . . . . 113 ARG CG . 51532 1 1060 . 1 . 1 95 95 ARG CD C 13 43.38604 0 . 1 . . . . . 113 ARG CD . 51532 1 1061 . 1 . 1 95 95 ARG N N 15 121.0677 0.04374 . 1 . . . . . 113 ARG N . 51532 1 1062 . 1 . 1 96 96 GLY H H 1 8.3836 0.00279 . 1 . . . . . 114 GLY H . 51532 1 1063 . 1 . 1 96 96 GLY HA2 H 1 4.31544 0.0042 . 2 . . . . . 114 GLY HA2 . 51532 1 1064 . 1 . 1 96 96 GLY HA3 H 1 3.954 0.01122 . 2 . . . . . 114 GLY HA3 . 51532 1 1065 . 1 . 1 96 96 GLY C C 13 178.67171 0.00855 . 1 . . . . . 114 GLY C . 51532 1 1066 . 1 . 1 96 96 GLY CA C 13 45.21312 0.04975 . 1 . . . . . 114 GLY CA . 51532 1 1067 . 1 . 1 96 96 GLY N N 15 110.02157 0.02534 . 1 . . . . . 114 GLY N . 51532 1 1068 . 1 . 1 97 97 LYS H H 1 8.17433 0.01201 . 1 . . . . . 115 LYS H . 51532 1 1069 . 1 . 1 97 97 LYS HA H 1 4.40916 0.03985 . 1 . . . . . 115 LYS HA . 51532 1 1070 . 1 . 1 97 97 LYS HB2 H 1 1.9456 0.00245 . 1 . . . . . 115 LYS HB2 . 51532 1 1071 . 1 . 1 97 97 LYS HB3 H 1 2.05557 0.01529 . 1 . . . . . 115 LYS HB3 . 51532 1 1072 . 1 . 1 97 97 LYS HG2 H 1 1.56733 0.01868 . 1 . . . . . 115 LYS HG2 . 51532 1 1073 . 1 . 1 97 97 LYS HD2 H 1 1.76616 0.01387 . 1 . . . . . 115 LYS HD2 . 51532 1 1074 . 1 . 1 97 97 LYS HE2 H 1 2.89908 0.01652 . 2 . . . . . 115 LYS HE2 . 51532 1 1075 . 1 . 1 97 97 LYS HE3 H 1 2.89908 0.01652 . 2 . . . . . 115 LYS HE3 . 51532 1 1076 . 1 . 1 97 97 LYS C C 13 176.13394 0.01429 . 1 . . . . . 115 LYS C . 51532 1 1077 . 1 . 1 97 97 LYS CA C 13 56.33521 0.03875 . 1 . . . . . 115 LYS CA . 51532 1 1078 . 1 . 1 97 97 LYS CB C 13 33.12392 0.05354 . 1 . . . . . 115 LYS CB . 51532 1 1079 . 1 . 1 97 97 LYS CG C 13 24.74387 0.02032 . 1 . . . . . 115 LYS CG . 51532 1 1080 . 1 . 1 97 97 LYS CD C 13 29.08937 0.03474 . 1 . . . . . 115 LYS CD . 51532 1 1081 . 1 . 1 97 97 LYS CE C 13 42.20359 0.00376 . 1 . . . . . 115 LYS CE . 51532 1 1082 . 1 . 1 97 97 LYS N N 15 120.40735 0.04672 . 1 . . . . . 115 LYS N . 51532 1 1083 . 1 . 1 98 98 ASN H H 1 8.5149 0.00312 . 1 . . . . . 116 ASN H . 51532 1 1084 . 1 . 1 98 98 ASN HA H 1 4.75994 0.01399 . 1 . . . . . 116 ASN HA . 51532 1 1085 . 1 . 1 98 98 ASN HB2 H 1 2.72261 0 . 1 . . . . . 116 ASN HB2 . 51532 1 1086 . 1 . 1 98 98 ASN HB3 H 1 2.91024 0.04574 . 1 . . . . . 116 ASN HB3 . 51532 1 1087 . 1 . 1 98 98 ASN C C 13 178.35272 0.00451 . 1 . . . . . 116 ASN C . 51532 1 1088 . 1 . 1 98 98 ASN CA C 13 53.56556 0.04805 . 1 . . . . . 116 ASN CA . 51532 1 1089 . 1 . 1 98 98 ASN CB C 13 38.83786 0.06075 . 1 . . . . . 116 ASN CB . 51532 1 1090 . 1 . 1 98 98 ASN N N 15 120.2626 0.01915 . 1 . . . . . 116 ASN N . 51532 1 1091 . 1 . 1 99 99 VAL H H 1 7.60494 0.00243 . 1 . . . . . 117 VAL H . 51532 1 1092 . 1 . 1 99 99 VAL HA H 1 4.68593 0.0181 . 1 . . . . . 117 VAL HA . 51532 1 1093 . 1 . 1 99 99 VAL C C 13 171.61466 0 . 1 . . . . . 117 VAL C . 51532 1 1094 . 1 . 1 99 99 VAL CA C 13 63.5469 0.01968 . 1 . . . . . 117 VAL CA . 51532 1 1095 . 1 . 1 99 99 VAL CB C 13 33.26589 0 . 1 . . . . . 117 VAL CB . 51532 1 1096 . 1 . 1 99 99 VAL N N 15 123.44223 0.01857 . 1 . . . . . 117 VAL N . 51532 1 stop_ save_