data_50594 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50594 _Entry.Title ; NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-25 _Entry.Accession_date 2020-11-25 _Entry.Last_release_date 2020-11-25 _Entry.Original_release_date 2020-11-25 _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 Jonas Watzel . . . 0000-0001-6843-855X 50594 2 Sepas Sarawi . . . . 50594 3 Elke Duchardt-Ferner . . . . 50594 4 Helge Bode . B. . . 50594 5 Jens Woehnert . . . . 50594 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Wohnert group; Goethe University Frankfurt' . 50594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 300 50594 '15N chemical shifts' 99 50594 '1H chemical shifts' 376 50594 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 . . 2021-06-02 . original BMRB . 50594 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50594 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33675014 _Citation.DOI 10.1007/s12104-021-10010-1 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 229 _Citation.Page_last 234 _Citation.Year 2021 _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 Jonas Watzel . . . . 50594 1 2 Sepas Sarawi . . . . 50594 1 3 Elke Duchardt-Ferner . . . . 50594 1 4 Helge Bode . B. . . 50594 1 5 Jens Woehnert . . . . 50594 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nonribosomal peptide synthetases, docking domain' 50594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50594 _Assembly.ID 1 _Assembly.Name 'PaxA T1-Cdd' _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 . _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 'PaxA T1-Cdd' 1 $entity_1 . . yes native no no . . . 50594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50594 _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 ; DHSSVITQEYAAPQGEIEEQ LADIWQTILKIDRIGRYDNF FELGGHSLLVLQLQSRINEI FDVDISIQQLFAHPSICQLE ECIINAQLLQFDADSLQDIY KSME ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI PHM77429.1 . PaxA . . . . . . . . . . . . . . 50594 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 981 ASP . 50594 1 2 982 HIS . 50594 1 3 983 SER . 50594 1 4 984 SER . 50594 1 5 985 VAL . 50594 1 6 986 ILE . 50594 1 7 987 THR . 50594 1 8 988 GLN . 50594 1 9 989 GLU . 50594 1 10 990 TYR . 50594 1 11 991 ALA . 50594 1 12 992 ALA . 50594 1 13 993 PRO . 50594 1 14 994 GLN . 50594 1 15 995 GLY . 50594 1 16 996 GLU . 50594 1 17 997 ILE . 50594 1 18 998 GLU . 50594 1 19 999 GLU . 50594 1 20 1000 GLN . 50594 1 21 1001 LEU . 50594 1 22 1002 ALA . 50594 1 23 1003 ASP . 50594 1 24 1004 ILE . 50594 1 25 1005 TRP . 50594 1 26 1006 GLN . 50594 1 27 1007 THR . 50594 1 28 1008 ILE . 50594 1 29 1009 LEU . 50594 1 30 1010 LYS . 50594 1 31 1011 ILE . 50594 1 32 1012 ASP . 50594 1 33 1013 ARG . 50594 1 34 1014 ILE . 50594 1 35 1015 GLY . 50594 1 36 1016 ARG . 50594 1 37 1017 TYR . 50594 1 38 1018 ASP . 50594 1 39 1019 ASN . 50594 1 40 1020 PHE . 50594 1 41 1021 PHE . 50594 1 42 1022 GLU . 50594 1 43 1023 LEU . 50594 1 44 1024 GLY . 50594 1 45 1025 GLY . 50594 1 46 1026 HIS . 50594 1 47 1027 SER . 50594 1 48 1028 LEU . 50594 1 49 1029 LEU . 50594 1 50 1030 VAL . 50594 1 51 1031 LEU . 50594 1 52 1032 GLN . 50594 1 53 1033 LEU . 50594 1 54 1034 GLN . 50594 1 55 1035 SER . 50594 1 56 1036 ARG . 50594 1 57 1037 ILE . 50594 1 58 1038 ASN . 50594 1 59 1039 GLU . 50594 1 60 1040 ILE . 50594 1 61 1041 PHE . 50594 1 62 1042 ASP . 50594 1 63 1043 VAL . 50594 1 64 1044 ASP . 50594 1 65 1045 ILE . 50594 1 66 1046 SER . 50594 1 67 1047 ILE . 50594 1 68 1048 GLN . 50594 1 69 1049 GLN . 50594 1 70 1050 LEU . 50594 1 71 1051 PHE . 50594 1 72 1052 ALA . 50594 1 73 1053 HIS . 50594 1 74 1054 PRO . 50594 1 75 1055 SER . 50594 1 76 1056 ILE . 50594 1 77 1057 CYS . 50594 1 78 1058 GLN . 50594 1 79 1059 LEU . 50594 1 80 1060 GLU . 50594 1 81 1061 GLU . 50594 1 82 1062 CYS . 50594 1 83 1063 ILE . 50594 1 84 1064 ILE . 50594 1 85 1065 ASN . 50594 1 86 1066 ALA . 50594 1 87 1067 GLN . 50594 1 88 1068 LEU . 50594 1 89 1069 LEU . 50594 1 90 1070 GLN . 50594 1 91 1071 PHE . 50594 1 92 1072 ASP . 50594 1 93 1073 ALA . 50594 1 94 1074 ASP . 50594 1 95 1075 SER . 50594 1 96 1076 LEU . 50594 1 97 1077 GLN . 50594 1 98 1078 ASP . 50594 1 99 1079 ILE . 50594 1 100 1080 TYR . 50594 1 101 1081 LYS . 50594 1 102 1082 SER . 50594 1 103 1083 MET . 50594 1 104 1084 GLU . 50594 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 50594 1 . HIS 2 2 50594 1 . SER 3 3 50594 1 . SER 4 4 50594 1 . VAL 5 5 50594 1 . ILE 6 6 50594 1 . THR 7 7 50594 1 . GLN 8 8 50594 1 . GLU 9 9 50594 1 . TYR 10 10 50594 1 . ALA 11 11 50594 1 . ALA 12 12 50594 1 . PRO 13 13 50594 1 . GLN 14 14 50594 1 . GLY 15 15 50594 1 . GLU 16 16 50594 1 . ILE 17 17 50594 1 . GLU 18 18 50594 1 . GLU 19 19 50594 1 . GLN 20 20 50594 1 . LEU 21 21 50594 1 . ALA 22 22 50594 1 . ASP 23 23 50594 1 . ILE 24 24 50594 1 . TRP 25 25 50594 1 . GLN 26 26 50594 1 . THR 27 27 50594 1 . ILE 28 28 50594 1 . LEU 29 29 50594 1 . LYS 30 30 50594 1 . ILE 31 31 50594 1 . ASP 32 32 50594 1 . ARG 33 33 50594 1 . ILE 34 34 50594 1 . GLY 35 35 50594 1 . ARG 36 36 50594 1 . TYR 37 37 50594 1 . ASP 38 38 50594 1 . ASN 39 39 50594 1 . PHE 40 40 50594 1 . PHE 41 41 50594 1 . GLU 42 42 50594 1 . LEU 43 43 50594 1 . GLY 44 44 50594 1 . GLY 45 45 50594 1 . HIS 46 46 50594 1 . SER 47 47 50594 1 . LEU 48 48 50594 1 . LEU 49 49 50594 1 . VAL 50 50 50594 1 . LEU 51 51 50594 1 . GLN 52 52 50594 1 . LEU 53 53 50594 1 . GLN 54 54 50594 1 . SER 55 55 50594 1 . ARG 56 56 50594 1 . ILE 57 57 50594 1 . ASN 58 58 50594 1 . GLU 59 59 50594 1 . ILE 60 60 50594 1 . PHE 61 61 50594 1 . ASP 62 62 50594 1 . VAL 63 63 50594 1 . ASP 64 64 50594 1 . ILE 65 65 50594 1 . SER 66 66 50594 1 . ILE 67 67 50594 1 . GLN 68 68 50594 1 . GLN 69 69 50594 1 . LEU 70 70 50594 1 . PHE 71 71 50594 1 . ALA 72 72 50594 1 . HIS 73 73 50594 1 . PRO 74 74 50594 1 . SER 75 75 50594 1 . ILE 76 76 50594 1 . CYS 77 77 50594 1 . GLN 78 78 50594 1 . LEU 79 79 50594 1 . GLU 80 80 50594 1 . GLU 81 81 50594 1 . CYS 82 82 50594 1 . ILE 83 83 50594 1 . ILE 84 84 50594 1 . ASN 85 85 50594 1 . ALA 86 86 50594 1 . GLN 87 87 50594 1 . LEU 88 88 50594 1 . LEU 89 89 50594 1 . GLN 90 90 50594 1 . PHE 91 91 50594 1 . ASP 92 92 50594 1 . ALA 93 93 50594 1 . ASP 94 94 50594 1 . SER 95 95 50594 1 . LEU 96 96 50594 1 . GLN 97 97 50594 1 . ASP 98 98 50594 1 . ILE 99 99 50594 1 . TYR 100 100 50594 1 . LYS 101 101 50594 1 . SER 102 102 50594 1 . MET 103 103 50594 1 . GLU 104 104 50594 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 50594 _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 . 351673 organism . 'Xenorhabdus cabanillasii' 'Xenorhabdus cabanillasii' . . Bacteria . Xenorhabdus cabanillasii 'cabanillasii JM26' . . . . . . . . . . . . 50594 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 50594 _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 . . pET-11a . . . 50594 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50594 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'PaxA T1-Cdd' _Sample.Aggregate_sample_number 1 _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 'PaxA T1-Cdd' '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 50594 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50594 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50594 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 50594 1 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 50594 1 6 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 50594 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50594 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 50594 1 pressure 1 . atm 50594 1 temperature 293 . K 50594 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50594 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details 'Keller and Wuethrich' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50594 1 'peak picking' . 50594 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50594 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50594 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50594 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50594 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50594 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50594 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50594 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50594 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50594 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50594 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50594 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 50594 _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 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 50594 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50594 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50594 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 50594 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned_chemical_shift_list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 50594 1 2 '3D HNCA' . . . 50594 1 3 '3D HNCACB' . . . 50594 1 4 '3D HNCO' . . . 50594 1 5 '3D CBCA(CO)NH' . . . 50594 1 6 '3D HBHA(CO)NH' . . . 50594 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 1 $software_1 . . 50594 1 2 $software_2 . . 50594 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 2 2 HIS HA H 1 4.717 0.020 . 1 . . . . . 982 HIS HA . 50594 1 2 . 1 . 1 2 2 HIS HB2 H 1 3.233 0.020 . 2 . . . . . 982 HIS HB2 . 50594 1 3 . 1 . 1 2 2 HIS HB3 H 1 3.174 0.020 . 2 . . . . . 982 HIS HB3 . 50594 1 4 . 1 . 1 2 2 HIS C C 13 174.877 0.3 . 1 . . . . . 982 HIS C . 50594 1 5 . 1 . 1 2 2 HIS CA C 13 56.233 0.3 . 1 . . . . . 982 HIS CA . 50594 1 6 . 1 . 1 2 2 HIS CB C 13 29.738 0.3 . 1 . . . . . 982 HIS CB . 50594 1 7 . 1 . 1 3 3 SER H H 1 8.467 0.020 . 1 . . . . . 983 SER H . 50594 1 8 . 1 . 1 3 3 SER HA H 1 4.443 0.020 . 1 . . . . . 983 SER HA . 50594 1 9 . 1 . 1 3 3 SER HB2 H 1 3.878 0.020 . 2 . . . . . 983 SER HB2 . 50594 1 10 . 1 . 1 3 3 SER HB3 H 1 3.838 0.020 . 2 . . . . . 983 SER HB3 . 50594 1 11 . 1 . 1 3 3 SER C C 13 174.592 0.3 . 1 . . . . . 983 SER C . 50594 1 12 . 1 . 1 3 3 SER CA C 13 58.608 0.3 . 1 . . . . . 983 SER CA . 50594 1 13 . 1 . 1 3 3 SER CB C 13 63.698 0.3 . 1 . . . . . 983 SER CB . 50594 1 14 . 1 . 1 3 3 SER N N 15 117.323 0.3 . 1 . . . . . 983 SER N . 50594 1 15 . 1 . 1 4 4 SER H H 1 8.437 0.020 . 1 . . . . . 984 SER H . 50594 1 16 . 1 . 1 4 4 SER HA H 1 4.502 0.020 . 1 . . . . . 984 SER HA . 50594 1 17 . 1 . 1 4 4 SER HB2 H 1 3.877 0.020 . 1 . . . . . 984 SER HB2 . 50594 1 18 . 1 . 1 4 4 SER HB3 H 1 3.877 0.020 . 1 . . . . . 984 SER HB3 . 50594 1 19 . 1 . 1 4 4 SER C C 13 174.245 0.3 . 1 . . . . . 984 SER C . 50594 1 20 . 1 . 1 4 4 SER CA C 13 58.372 0.3 . 1 . . . . . 984 SER CA . 50594 1 21 . 1 . 1 4 4 SER CB C 13 63.695 0.3 . 1 . . . . . 984 SER CB . 50594 1 22 . 1 . 1 4 4 SER N N 15 118.327 0.3 . 1 . . . . . 984 SER N . 50594 1 23 . 1 . 1 5 5 VAL H H 1 8.132 0.020 . 1 . . . . . 985 VAL H . 50594 1 24 . 1 . 1 5 5 VAL HA H 1 4.131 0.020 . 1 . . . . . 985 VAL HA . 50594 1 25 . 1 . 1 5 5 VAL HB H 1 2.041 0.020 . 1 . . . . . 985 VAL HB . 50594 1 26 . 1 . 1 5 5 VAL C C 13 176.003 0.3 . 1 . . . . . 985 VAL C . 50594 1 27 . 1 . 1 5 5 VAL CA C 13 62.363 0.3 . 1 . . . . . 985 VAL CA . 50594 1 28 . 1 . 1 5 5 VAL CB C 13 32.632 0.3 . 1 . . . . . 985 VAL CB . 50594 1 29 . 1 . 1 5 5 VAL N N 15 121.843 0.3 . 1 . . . . . 985 VAL N . 50594 1 30 . 1 . 1 6 6 ILE H H 1 8.249 0.020 . 1 . . . . . 986 ILE H . 50594 1 31 . 1 . 1 6 6 ILE HA H 1 4.229 0.020 . 1 . . . . . 986 ILE HA . 50594 1 32 . 1 . 1 6 6 ILE HB H 1 1.846 0.020 . 1 . . . . . 986 ILE HB . 50594 1 33 . 1 . 1 6 6 ILE C C 13 176.355 0.3 . 1 . . . . . 986 ILE C . 50594 1 34 . 1 . 1 6 6 ILE CA C 13 60.986 0.3 . 1 . . . . . 986 ILE CA . 50594 1 35 . 1 . 1 6 6 ILE CB C 13 38.520 0.3 . 1 . . . . . 986 ILE CB . 50594 1 36 . 1 . 1 6 6 ILE N N 15 125.008 0.3 . 1 . . . . . 986 ILE N . 50594 1 37 . 1 . 1 7 7 THR H H 1 8.226 0.020 . 1 . . . . . 987 THR H . 50594 1 38 . 1 . 1 7 7 THR HA H 1 4.328 0.020 . 1 . . . . . 987 THR HA . 50594 1 39 . 1 . 1 7 7 THR HB H 1 4.209 0.020 . 1 . . . . . 987 THR HB . 50594 1 40 . 1 . 1 7 7 THR C C 13 174.314 0.3 . 1 . . . . . 987 THR C . 50594 1 41 . 1 . 1 7 7 THR CA C 13 61.672 0.3 . 1 . . . . . 987 THR CA . 50594 1 42 . 1 . 1 7 7 THR CB C 13 69.717 0.3 . 1 . . . . . 987 THR CB . 50594 1 43 . 1 . 1 7 7 THR N N 15 118.678 0.3 . 1 . . . . . 987 THR N . 50594 1 44 . 1 . 1 8 8 GLN H H 1 8.406 0.020 . 1 . . . . . 988 GLN H . 50594 1 45 . 1 . 1 8 8 GLN HA H 1 4.365 0.020 . 1 . . . . . 988 GLN HA . 50594 1 46 . 1 . 1 8 8 GLN HB2 H 1 2.119 0.020 . 2 . . . . . 988 GLN HB2 . 50594 1 47 . 1 . 1 8 8 GLN HB3 H 1 1.963 0.020 . 2 . . . . . 988 GLN HB3 . 50594 1 48 . 1 . 1 8 8 GLN C C 13 175.793 0.3 . 1 . . . . . 988 GLN C . 50594 1 49 . 1 . 1 8 8 GLN CA C 13 55.504 0.3 . 1 . . . . . 988 GLN CA . 50594 1 50 . 1 . 1 8 8 GLN CB C 13 29.624 0.3 . 1 . . . . . 988 GLN CB . 50594 1 51 . 1 . 1 8 8 GLN N N 15 122.547 0.3 . 1 . . . . . 988 GLN N . 50594 1 52 . 1 . 1 9 9 GLU H H 1 8.515 0.020 . 1 . . . . . 989 GLU H . 50594 1 53 . 1 . 1 9 9 GLU HA H 1 4.307 0.020 . 1 . . . . . 989 GLU HA . 50594 1 54 . 1 . 1 9 9 GLU HB2 H 1 2.061 0.020 . 2 . . . . . 989 GLU HB2 . 50594 1 55 . 1 . 1 9 9 GLU HB3 H 1 1.963 0.020 . 2 . . . . . 989 GLU HB3 . 50594 1 56 . 1 . 1 9 9 GLU C C 13 176.289 0.3 . 1 . . . . . 989 GLU C . 50594 1 57 . 1 . 1 9 9 GLU CA C 13 56.358 0.3 . 1 . . . . . 989 GLU CA . 50594 1 58 . 1 . 1 9 9 GLU CB C 13 30.446 0.3 . 1 . . . . . 989 GLU CB . 50594 1 59 . 1 . 1 9 9 GLU N N 15 123.016 0.3 . 1 . . . . . 989 GLU N . 50594 1 60 . 1 . 1 10 10 TYR H H 1 8.640 0.020 . 1 . . . . . 990 TYR H . 50594 1 61 . 1 . 1 10 10 TYR HA H 1 4.443 0.020 . 1 . . . . . 990 TYR HA . 50594 1 62 . 1 . 1 10 10 TYR HB2 H 1 3.154 0.020 . 2 . . . . . 990 TYR HB2 . 50594 1 63 . 1 . 1 10 10 TYR HB3 H 1 2.763 0.020 . 2 . . . . . 990 TYR HB3 . 50594 1 64 . 1 . 1 10 10 TYR C C 13 174.593 0.3 . 1 . . . . . 990 TYR C . 50594 1 65 . 1 . 1 10 10 TYR CA C 13 59.587 0.3 . 1 . . . . . 990 TYR CA . 50594 1 66 . 1 . 1 10 10 TYR CB C 13 38.655 0.3 . 1 . . . . . 990 TYR CB . 50594 1 67 . 1 . 1 10 10 TYR N N 15 124.071 0.3 . 1 . . . . . 990 TYR N . 50594 1 68 . 1 . 1 11 11 ALA H H 1 7.029 0.020 . 1 . . . . . 991 ALA H . 50594 1 69 . 1 . 1 11 11 ALA HA H 1 4.248 0.020 . 1 . . . . . 991 ALA HA . 50594 1 70 . 1 . 1 11 11 ALA HB1 H 1 1.220 0.020 . 1 . . . . . 991 ALA HB . 50594 1 71 . 1 . 1 11 11 ALA HB2 H 1 1.220 0.020 . 1 . . . . . 991 ALA HB . 50594 1 72 . 1 . 1 11 11 ALA HB3 H 1 1.220 0.020 . 1 . . . . . 991 ALA HB . 50594 1 73 . 1 . 1 11 11 ALA C C 13 174.385 0.3 . 1 . . . . . 991 ALA C . 50594 1 74 . 1 . 1 11 11 ALA CA C 13 50.454 0.3 . 1 . . . . . 991 ALA CA . 50594 1 75 . 1 . 1 11 11 ALA CB C 13 20.859 0.3 . 1 . . . . . 991 ALA CB . 50594 1 76 . 1 . 1 11 11 ALA N N 15 130.752 0.3 . 1 . . . . . 991 ALA N . 50594 1 77 . 1 . 1 12 12 ALA H H 1 8.179 0.020 . 1 . . . . . 992 ALA H . 50594 1 78 . 1 . 1 12 12 ALA CA C 13 50.729 0.3 . 1 . . . . . 992 ALA CA . 50594 1 79 . 1 . 1 12 12 ALA CB C 13 17.312 0.3 . 1 . . . . . 992 ALA CB . 50594 1 80 . 1 . 1 12 12 ALA N N 15 126.884 0.3 . 1 . . . . . 992 ALA N . 50594 1 81 . 1 . 1 13 13 PRO HA H 1 4.170 0.020 . 1 . . . . . 993 PRO HA . 50594 1 82 . 1 . 1 13 13 PRO HB2 H 1 1.827 0.020 . 2 . . . . . 993 PRO HB2 . 50594 1 83 . 1 . 1 13 13 PRO HB3 H 1 1.669 0.020 . 2 . . . . . 993 PRO HB3 . 50594 1 84 . 1 . 1 13 13 PRO C C 13 175.089 0.3 . 1 . . . . . 993 PRO C . 50594 1 85 . 1 . 1 13 13 PRO CA C 13 63.362 0.3 . 1 . . . . . 993 PRO CA . 50594 1 86 . 1 . 1 13 13 PRO CB C 13 32.099 0.3 . 1 . . . . . 993 PRO CB . 50594 1 87 . 1 . 1 14 14 GLN H H 1 9.227 0.020 . 1 . . . . . 994 GLN H . 50594 1 88 . 1 . 1 14 14 GLN HA H 1 4.462 0.020 . 1 . . . . . 994 GLN HA . 50594 1 89 . 1 . 1 14 14 GLN HB2 H 1 1.866 0.020 . 2 . . . . . 994 GLN HB2 . 50594 1 90 . 1 . 1 14 14 GLN HB3 H 1 1.729 0.020 . 2 . . . . . 994 GLN HB3 . 50594 1 91 . 1 . 1 14 14 GLN C C 13 175.228 0.3 . 1 . . . . . 994 GLN C . 50594 1 92 . 1 . 1 14 14 GLN CA C 13 54.485 0.3 . 1 . . . . . 994 GLN CA . 50594 1 93 . 1 . 1 14 14 GLN CB C 13 30.451 0.3 . 1 . . . . . 994 GLN CB . 50594 1 94 . 1 . 1 14 14 GLN N N 15 125.829 0.3 . 1 . . . . . 994 GLN N . 50594 1 95 . 1 . 1 15 15 GLY H H 1 8.656 0.020 . 1 . . . . . 995 GLY H . 50594 1 96 . 1 . 1 15 15 GLY HA2 H 1 4.385 0.020 . 2 . . . . . 995 GLY HA2 . 50594 1 97 . 1 . 1 15 15 GLY HA3 H 1 3.760 0.020 . 2 . . . . . 995 GLY HA3 . 50594 1 98 . 1 . 1 15 15 GLY C C 13 173.400 0.3 . 1 . . . . . 995 GLY C . 50594 1 99 . 1 . 1 15 15 GLY CA C 13 44.105 0.3 . 1 . . . . . 995 GLY CA . 50594 1 100 . 1 . 1 15 15 GLY N N 15 113.755 0.3 . 1 . . . . . 995 GLY N . 50594 1 101 . 1 . 1 16 16 GLU H H 1 8.421 0.020 . 1 . . . . . 996 GLU H . 50594 1 102 . 1 . 1 16 16 GLU HA H 1 3.994 0.020 . 1 . . . . . 996 GLU HA . 50594 1 103 . 1 . 1 16 16 GLU HB2 H 1 2.041 0.020 . 1 . . . . . 996 GLU HB2 . 50594 1 104 . 1 . 1 16 16 GLU HB3 H 1 2.041 0.020 . 1 . . . . . 996 GLU HB3 . 50594 1 105 . 1 . 1 16 16 GLU C C 13 179.170 0.3 . 1 . . . . . 996 GLU C . 50594 1 106 . 1 . 1 16 16 GLU CA C 13 60.111 0.3 . 1 . . . . . 996 GLU CA . 50594 1 107 . 1 . 1 16 16 GLU CB C 13 30.201 0.3 . 1 . . . . . 996 GLU CB . 50594 1 108 . 1 . 1 16 16 GLU N N 15 117.037 0.3 . 1 . . . . . 996 GLU N . 50594 1 109 . 1 . 1 17 17 ILE H H 1 8.179 0.020 . 1 . . . . . 997 ILE H . 50594 1 110 . 1 . 1 17 17 ILE HA H 1 3.994 0.020 . 1 . . . . . 997 ILE HA . 50594 1 111 . 1 . 1 17 17 ILE HB H 1 1.904 0.020 . 1 . . . . . 997 ILE HB . 50594 1 112 . 1 . 1 17 17 ILE C C 13 178.395 0.3 . 1 . . . . . 997 ILE C . 50594 1 113 . 1 . 1 17 17 ILE CA C 13 65.614 0.3 . 1 . . . . . 997 ILE CA . 50594 1 114 . 1 . 1 17 17 ILE CB C 13 37.015 0.3 . 1 . . . . . 997 ILE CB . 50594 1 115 . 1 . 1 17 17 ILE N N 15 119.968 0.3 . 1 . . . . . 997 ILE N . 50594 1 116 . 1 . 1 18 18 GLU H H 1 8.648 0.020 . 1 . . . . . 998 GLU H . 50594 1 117 . 1 . 1 18 18 GLU HA H 1 3.545 0.020 . 1 . . . . . 998 GLU HA . 50594 1 118 . 1 . 1 18 18 GLU HB2 H 1 1.748 0.020 . 2 . . . . . 998 GLU HB2 . 50594 1 119 . 1 . 1 18 18 GLU HB3 H 1 1.650 0.020 . 2 . . . . . 998 GLU HB3 . 50594 1 120 . 1 . 1 18 18 GLU C C 13 179.028 0.3 . 1 . . . . . 998 GLU C . 50594 1 121 . 1 . 1 18 18 GLU CA C 13 60.976 0.3 . 1 . . . . . 998 GLU CA . 50594 1 122 . 1 . 1 18 18 GLU CB C 13 28.800 0.3 . 1 . . . . . 998 GLU CB . 50594 1 123 . 1 . 1 18 18 GLU N N 15 119.265 0.3 . 1 . . . . . 998 GLU N . 50594 1 124 . 1 . 1 19 19 GLU H H 1 8.452 0.020 . 1 . . . . . 999 GLU H . 50594 1 125 . 1 . 1 19 19 GLU HA H 1 3.721 0.020 . 1 . . . . . 999 GLU HA . 50594 1 126 . 1 . 1 19 19 GLU HB2 H 1 2.061 0.020 . 2 . . . . . 999 GLU HB2 . 50594 1 127 . 1 . 1 19 19 GLU HB3 H 1 1.948 0.020 . 2 . . . . . 999 GLU HB3 . 50594 1 128 . 1 . 1 19 19 GLU C C 13 179.661 0.3 . 1 . . . . . 999 GLU C . 50594 1 129 . 1 . 1 19 19 GLU CA C 13 60.110 0.3 . 1 . . . . . 999 GLU CA . 50594 1 130 . 1 . 1 19 19 GLU CB C 13 29.346 0.3 . 1 . . . . . 999 GLU CB . 50594 1 131 . 1 . 1 19 19 GLU N N 15 117.506 0.3 . 1 . . . . . 999 GLU N . 50594 1 132 . 1 . 1 20 20 GLN H H 1 8.100 0.020 . 1 . . . . . 1000 GLN H . 50594 1 133 . 1 . 1 20 20 GLN HA H 1 4.248 0.020 . 1 . . . . . 1000 GLN HA . 50594 1 134 . 1 . 1 20 20 GLN HB2 H 1 2.471 0.020 . 2 . . . . . 1000 GLN HB2 . 50594 1 135 . 1 . 1 20 20 GLN HB3 H 1 2.119 0.020 . 2 . . . . . 1000 GLN HB3 . 50594 1 136 . 1 . 1 20 20 GLN C C 13 179.802 0.3 . 1 . . . . . 1000 GLN C . 50594 1 137 . 1 . 1 20 20 GLN CA C 13 58.985 0.3 . 1 . . . . . 1000 GLN CA . 50594 1 138 . 1 . 1 20 20 GLN CB C 13 30.040 0.3 . 1 . . . . . 1000 GLN CB . 50594 1 139 . 1 . 1 20 20 GLN N N 15 119.851 0.3 . 1 . . . . . 1000 GLN N . 50594 1 140 . 1 . 1 21 21 LEU H H 1 8.828 0.020 . 1 . . . . . 1001 LEU H . 50594 1 141 . 1 . 1 21 21 LEU HA H 1 4.053 0.020 . 1 . . . . . 1001 LEU HA . 50594 1 142 . 1 . 1 21 21 LEU HB2 H 1 1.963 0.020 . 1 . . . . . 1001 LEU HB2 . 50594 1 143 . 1 . 1 21 21 LEU HB3 H 1 1.963 0.020 . 1 . . . . . 1001 LEU HB3 . 50594 1 144 . 1 . 1 21 21 LEU C C 13 177.694 0.3 . 1 . . . . . 1001 LEU C . 50594 1 145 . 1 . 1 21 21 LEU CA C 13 57.860 0.3 . 1 . . . . . 1001 LEU CA . 50594 1 146 . 1 . 1 21 21 LEU CB C 13 42.903 0.3 . 1 . . . . . 1001 LEU CB . 50594 1 147 . 1 . 1 21 21 LEU N N 15 119.968 0.3 . 1 . . . . . 1001 LEU N . 50594 1 148 . 1 . 1 22 22 ALA H H 1 8.562 0.020 . 1 . . . . . 1002 ALA H . 50594 1 149 . 1 . 1 22 22 ALA HA H 1 3.643 0.020 . 1 . . . . . 1002 ALA HA . 50594 1 150 . 1 . 1 22 22 ALA HB1 H 1 1.377 0.020 . 1 . . . . . 1002 ALA HB . 50594 1 151 . 1 . 1 22 22 ALA HB2 H 1 1.377 0.020 . 1 . . . . . 1002 ALA HB . 50594 1 152 . 1 . 1 22 22 ALA HB3 H 1 1.377 0.020 . 1 . . . . . 1002 ALA HB . 50594 1 153 . 1 . 1 22 22 ALA C C 13 178.963 0.3 . 1 . . . . . 1002 ALA C . 50594 1 154 . 1 . 1 22 22 ALA CA C 13 55.864 0.3 . 1 . . . . . 1002 ALA CA . 50594 1 155 . 1 . 1 22 22 ALA CB C 13 17.433 0.3 . 1 . . . . . 1002 ALA CB . 50594 1 156 . 1 . 1 22 22 ALA N N 15 121.375 0.3 . 1 . . . . . 1002 ALA N . 50594 1 157 . 1 . 1 23 23 ASP H H 1 7.584 0.020 . 1 . . . . . 1003 ASP H . 50594 1 158 . 1 . 1 23 23 ASP HA H 1 4.463 0.020 . 1 . . . . . 1003 ASP HA . 50594 1 159 . 1 . 1 23 23 ASP HB2 H 1 2.861 0.020 . 2 . . . . . 1003 ASP HB2 . 50594 1 160 . 1 . 1 23 23 ASP HB3 H 1 2.803 0.020 . 2 . . . . . 1003 ASP HB3 . 50594 1 161 . 1 . 1 23 23 ASP C C 13 179.096 0.3 . 1 . . . . . 1003 ASP C . 50594 1 162 . 1 . 1 23 23 ASP CA C 13 57.858 0.3 . 1 . . . . . 1003 ASP CA . 50594 1 163 . 1 . 1 23 23 ASP CB C 13 41.529 0.3 . 1 . . . . . 1003 ASP CB . 50594 1 164 . 1 . 1 23 23 ASP N N 15 117.975 0.3 . 1 . . . . . 1003 ASP N . 50594 1 165 . 1 . 1 24 24 ILE H H 1 8.046 0.020 . 1 . . . . . 1004 ILE H . 50594 1 166 . 1 . 1 24 24 ILE HA H 1 3.838 0.020 . 1 . . . . . 1004 ILE HA . 50594 1 167 . 1 . 1 24 24 ILE HB H 1 2.275 0.020 . 1 . . . . . 1004 ILE HB . 50594 1 168 . 1 . 1 24 24 ILE C C 13 178.951 0.3 . 1 . . . . . 1004 ILE C . 50594 1 169 . 1 . 1 24 24 ILE CA C 13 65.370 0.3 . 1 . . . . . 1004 ILE CA . 50594 1 170 . 1 . 1 24 24 ILE CB C 13 38.789 0.3 . 1 . . . . . 1004 ILE CB . 50594 1 171 . 1 . 1 24 24 ILE N N 15 119.967 0.3 . 1 . . . . . 1004 ILE N . 50594 1 172 . 1 . 1 25 25 TRP H H 1 9.485 0.020 . 1 . . . . . 1005 TRP H . 50594 1 173 . 1 . 1 25 25 TRP HA H 1 4.170 0.020 . 1 . . . . . 1005 TRP HA . 50594 1 174 . 1 . 1 25 25 TRP HB2 H 1 3.329 0.020 . 1 . . . . . 1005 TRP HB2 . 50594 1 175 . 1 . 1 25 25 TRP HB3 H 1 3.329 0.020 . 1 . . . . . 1005 TRP HB3 . 50594 1 176 . 1 . 1 25 25 TRP C C 13 177.972 0.3 . 1 . . . . . 1005 TRP C . 50594 1 177 . 1 . 1 25 25 TRP CA C 13 61.863 0.3 . 1 . . . . . 1005 TRP CA . 50594 1 178 . 1 . 1 25 25 TRP CB C 13 29.332 0.3 . 1 . . . . . 1005 TRP CB . 50594 1 179 . 1 . 1 25 25 TRP N N 15 120.554 0.3 . 1 . . . . . 1005 TRP N . 50594 1 180 . 1 . 1 26 26 GLN H H 1 9.157 0.020 . 1 . . . . . 1006 GLN H . 50594 1 181 . 1 . 1 26 26 GLN HA H 1 4.131 0.020 . 1 . . . . . 1006 GLN HA . 50594 1 182 . 1 . 1 26 26 GLN HB2 H 1 2.354 0.020 . 1 . . . . . 1006 GLN HB2 . 50594 1 183 . 1 . 1 26 26 GLN HB3 H 1 2.354 0.020 . 1 . . . . . 1006 GLN HB3 . 50594 1 184 . 1 . 1 26 26 GLN C C 13 179.659 0.3 . 1 . . . . . 1006 GLN C . 50594 1 185 . 1 . 1 26 26 GLN CA C 13 59.989 0.3 . 1 . . . . . 1006 GLN CA . 50594 1 186 . 1 . 1 26 26 GLN CB C 13 28.532 0.3 . 1 . . . . . 1006 GLN CB . 50594 1 187 . 1 . 1 26 26 GLN N N 15 119.147 0.3 . 1 . . . . . 1006 GLN N . 50594 1 188 . 1 . 1 27 27 THR H H 1 7.889 0.020 . 1 . . . . . 1007 THR H . 50594 1 189 . 1 . 1 27 27 THR HA H 1 4.405 0.020 . 1 . . . . . 1007 THR HA . 50594 1 190 . 1 . 1 27 27 THR HB H 1 4.072 0.020 . 1 . . . . . 1007 THR HB . 50594 1 191 . 1 . 1 27 27 THR C C 13 176.280 0.3 . 1 . . . . . 1007 THR C . 50594 1 192 . 1 . 1 27 27 THR CA C 13 66.108 0.3 . 1 . . . . . 1007 THR CA . 50594 1 193 . 1 . 1 27 27 THR CB C 13 69.164 0.3 . 1 . . . . . 1007 THR CB . 50594 1 194 . 1 . 1 27 27 THR N N 15 114.224 0.3 . 1 . . . . . 1007 THR N . 50594 1 195 . 1 . 1 28 28 ILE H H 1 8.084 0.020 . 1 . . . . . 1008 ILE H . 50594 1 196 . 1 . 1 28 28 ILE HA H 1 3.896 0.020 . 1 . . . . . 1008 ILE HA . 50594 1 197 . 1 . 1 28 28 ILE HB H 1 1.749 0.020 . 1 . . . . . 1008 ILE HB . 50594 1 198 . 1 . 1 28 28 ILE C C 13 177.057 0.3 . 1 . . . . . 1008 ILE C . 50594 1 199 . 1 . 1 28 28 ILE CA C 13 64.986 0.3 . 1 . . . . . 1008 ILE CA . 50594 1 200 . 1 . 1 28 28 ILE CB C 13 39.336 0.3 . 1 . . . . . 1008 ILE CB . 50594 1 201 . 1 . 1 28 28 ILE N N 15 119.954 0.3 . 1 . . . . . 1008 ILE N . 50594 1 202 . 1 . 1 29 29 LEU H H 1 8.679 0.020 . 1 . . . . . 1009 LEU H . 50594 1 203 . 1 . 1 29 29 LEU HA H 1 3.994 0.020 . 1 . . . . . 1009 LEU HA . 50594 1 204 . 1 . 1 29 29 LEU HB2 H 1 1.768 0.020 . 1 . . . . . 1009 LEU HB2 . 50594 1 205 . 1 . 1 29 29 LEU HB3 H 1 1.768 0.020 . 1 . . . . . 1009 LEU HB3 . 50594 1 206 . 1 . 1 29 29 LEU C C 13 176.215 0.3 . 1 . . . . . 1009 LEU C . 50594 1 207 . 1 . 1 29 29 LEU CA C 13 55.111 0.3 . 1 . . . . . 1009 LEU CA . 50594 1 208 . 1 . 1 29 29 LEU CB C 13 42.760 0.3 . 1 . . . . . 1009 LEU CB . 50594 1 209 . 1 . 1 29 29 LEU N N 15 116.569 0.3 . 1 . . . . . 1009 LEU N . 50594 1 210 . 1 . 1 30 30 LYS H H 1 7.694 0.020 . 1 . . . . . 1010 LYS H . 50594 1 211 . 1 . 1 30 30 LYS HA H 1 3.936 0.020 . 1 . . . . . 1010 LYS HA . 50594 1 212 . 1 . 1 30 30 LYS HB2 H 1 2.119 0.020 . 2 . . . . . 1010 LYS HB2 . 50594 1 213 . 1 . 1 30 30 LYS HB3 H 1 1.845 0.020 . 2 . . . . . 1010 LYS HB3 . 50594 1 214 . 1 . 1 30 30 LYS C C 13 175.229 0.3 . 1 . . . . . 1010 LYS C . 50594 1 215 . 1 . 1 30 30 LYS CA C 13 56.861 0.3 . 1 . . . . . 1010 LYS CA . 50594 1 216 . 1 . 1 30 30 LYS CB C 13 28.523 0.3 . 1 . . . . . 1010 LYS CB . 50594 1 217 . 1 . 1 30 30 LYS N N 15 115.162 0.3 . 1 . . . . . 1010 LYS N . 50594 1 218 . 1 . 1 31 31 ILE H H 1 7.201 0.020 . 1 . . . . . 1011 ILE H . 50594 1 219 . 1 . 1 31 31 ILE HA H 1 4.443 0.020 . 1 . . . . . 1011 ILE HA . 50594 1 220 . 1 . 1 31 31 ILE HB H 1 1.611 0.020 . 1 . . . . . 1011 ILE HB . 50594 1 221 . 1 . 1 31 31 ILE C C 13 175.090 0.3 . 1 . . . . . 1011 ILE C . 50594 1 222 . 1 . 1 31 31 ILE CA C 13 59.484 0.3 . 1 . . . . . 1011 ILE CA . 50594 1 223 . 1 . 1 31 31 ILE CB C 13 41.805 0.3 . 1 . . . . . 1011 ILE CB . 50594 1 224 . 1 . 1 31 31 ILE N N 15 116.803 0.3 . 1 . . . . . 1011 ILE N . 50594 1 225 . 1 . 1 32 32 ASP H H 1 8.210 0.020 . 1 . . . . . 1012 ASP H . 50594 1 226 . 1 . 1 32 32 ASP HA H 1 4.463 0.020 . 1 . . . . . 1012 ASP HA . 50594 1 227 . 1 . 1 32 32 ASP HB2 H 1 2.588 0.020 . 1 . . . . . 1012 ASP HB2 . 50594 1 228 . 1 . 1 32 32 ASP HB3 H 1 2.588 0.020 . 1 . . . . . 1012 ASP HB3 . 50594 1 229 . 1 . 1 32 32 ASP C C 13 176.003 0.3 . 1 . . . . . 1012 ASP C . 50594 1 230 . 1 . 1 32 32 ASP CA C 13 55.726 0.3 . 1 . . . . . 1012 ASP CA . 50594 1 231 . 1 . 1 32 32 ASP CB C 13 41.778 0.3 . 1 . . . . . 1012 ASP CB . 50594 1 232 . 1 . 1 32 32 ASP N N 15 121.257 0.3 . 1 . . . . . 1012 ASP N . 50594 1 233 . 1 . 1 33 33 ARG H H 1 7.709 0.020 . 1 . . . . . 1013 ARG H . 50594 1 234 . 1 . 1 33 33 ARG HA H 1 4.307 0.020 . 1 . . . . . 1013 ARG HA . 50594 1 235 . 1 . 1 33 33 ARG HB2 H 1 1.651 0.020 . 2 . . . . . 1013 ARG HB2 . 50594 1 236 . 1 . 1 33 33 ARG HB3 H 1 1.475 0.020 . 2 . . . . . 1013 ARG HB3 . 50594 1 237 . 1 . 1 33 33 ARG C C 13 174.174 0.3 . 1 . . . . . 1013 ARG C . 50594 1 238 . 1 . 1 33 33 ARG CA C 13 55.746 0.3 . 1 . . . . . 1013 ARG CA . 50594 1 239 . 1 . 1 33 33 ARG CB C 13 31.130 0.3 . 1 . . . . . 1013 ARG CB . 50594 1 240 . 1 . 1 33 33 ARG N N 15 118.678 0.3 . 1 . . . . . 1013 ARG N . 50594 1 241 . 1 . 1 34 34 ILE H H 1 8.398 0.020 . 1 . . . . . 1014 ILE H . 50594 1 242 . 1 . 1 34 34 ILE HA H 1 4.267 0.020 . 1 . . . . . 1014 ILE HA . 50594 1 243 . 1 . 1 34 34 ILE HB H 1 1.729 0.020 . 1 . . . . . 1014 ILE HB . 50594 1 244 . 1 . 1 34 34 ILE C C 13 175.440 0.3 . 1 . . . . . 1014 ILE C . 50594 1 245 . 1 . 1 34 34 ILE CA C 13 60.741 0.3 . 1 . . . . . 1014 ILE CA . 50594 1 246 . 1 . 1 34 34 ILE CB C 13 40.024 0.3 . 1 . . . . . 1014 ILE CB . 50594 1 247 . 1 . 1 34 34 ILE N N 15 125.594 0.3 . 1 . . . . . 1014 ILE N . 50594 1 248 . 1 . 1 35 35 GLY H H 1 9.008 0.020 . 1 . . . . . 1015 GLY H . 50594 1 249 . 1 . 1 35 35 GLY HA2 H 1 4.366 0.020 . 2 . . . . . 1015 GLY HA2 . 50594 1 250 . 1 . 1 35 35 GLY HA3 H 1 3.741 0.020 . 2 . . . . . 1015 GLY HA3 . 50594 1 251 . 1 . 1 35 35 GLY C C 13 176.003 0.3 . 1 . . . . . 1015 GLY C . 50594 1 252 . 1 . 1 35 35 GLY CA C 13 44.480 0.3 . 1 . . . . . 1015 GLY CA . 50594 1 253 . 1 . 1 35 35 GLY N N 15 115.982 0.3 . 1 . . . . . 1015 GLY N . 50594 1 254 . 1 . 1 36 36 ARG H H 1 8.398 0.020 . 1 . . . . . 1016 ARG H . 50594 1 255 . 1 . 1 36 36 ARG HA H 1 3.682 0.020 . 1 . . . . . 1016 ARG HA . 50594 1 256 . 1 . 1 36 36 ARG HB2 H 1 1.553 0.020 . 1 . . . . . 1016 ARG HB2 . 50594 1 257 . 1 . 1 36 36 ARG HB3 H 1 1.553 0.020 . 1 . . . . . 1016 ARG HB3 . 50594 1 258 . 1 . 1 36 36 ARG C C 13 173.612 0.3 . 1 . . . . . 1016 ARG C . 50594 1 259 . 1 . 1 36 36 ARG CA C 13 58.107 0.3 . 1 . . . . . 1016 ARG CA . 50594 1 260 . 1 . 1 36 36 ARG CB C 13 30.978 0.3 . 1 . . . . . 1016 ARG CB . 50594 1 261 . 1 . 1 36 36 ARG N N 15 117.389 0.3 . 1 . . . . . 1016 ARG N . 50594 1 262 . 1 . 1 37 37 TYR H H 1 7.960 0.020 . 1 . . . . . 1017 TYR H . 50594 1 263 . 1 . 1 37 37 TYR HA H 1 5.010 0.020 . 1 . . . . . 1017 TYR HA . 50594 1 264 . 1 . 1 37 37 TYR HB2 H 1 3.408 0.020 . 2 . . . . . 1017 TYR HB2 . 50594 1 265 . 1 . 1 37 37 TYR HB3 H 1 2.764 0.020 . 2 . . . . . 1017 TYR HB3 . 50594 1 266 . 1 . 1 37 37 TYR C C 13 176.074 0.3 . 1 . . . . . 1017 TYR C . 50594 1 267 . 1 . 1 37 37 TYR CA C 13 55.859 0.3 . 1 . . . . . 1017 TYR CA . 50594 1 268 . 1 . 1 37 37 TYR CB C 13 38.382 0.3 . 1 . . . . . 1017 TYR CB . 50594 1 269 . 1 . 1 37 37 TYR N N 15 114.693 0.3 . 1 . . . . . 1017 TYR N . 50594 1 270 . 1 . 1 38 38 ASP H H 1 7.130 0.020 . 1 . . . . . 1018 ASP H . 50594 1 271 . 1 . 1 38 38 ASP HA H 1 4.463 0.020 . 1 . . . . . 1018 ASP HA . 50594 1 272 . 1 . 1 38 38 ASP HB2 H 1 2.819 0.020 . 2 . . . . . 1018 ASP HB2 . 50594 1 273 . 1 . 1 38 38 ASP HB3 H 1 2.780 0.020 . 2 . . . . . 1018 ASP HB3 . 50594 1 274 . 1 . 1 38 38 ASP C C 13 175.083 0.3 . 1 . . . . . 1018 ASP C . 50594 1 275 . 1 . 1 38 38 ASP CA C 13 55.484 0.3 . 1 . . . . . 1018 ASP CA . 50594 1 276 . 1 . 1 38 38 ASP CB C 13 41.506 0.3 . 1 . . . . . 1018 ASP CB . 50594 1 277 . 1 . 1 38 38 ASP N N 15 122.195 0.3 . 1 . . . . . 1018 ASP N . 50594 1 278 . 1 . 1 39 39 ASN H H 1 9.110 0.020 . 1 . . . . . 1019 ASN H . 50594 1 279 . 1 . 1 39 39 ASN HA H 1 5.283 0.020 . 1 . . . . . 1019 ASN HA . 50594 1 280 . 1 . 1 39 39 ASN HB2 H 1 2.881 0.020 . 1 . . . . . 1019 ASN HB2 . 50594 1 281 . 1 . 1 39 39 ASN HB3 H 1 2.881 0.020 . 1 . . . . . 1019 ASN HB3 . 50594 1 282 . 1 . 1 39 39 ASN C C 13 175.721 0.3 . 1 . . . . . 1019 ASN C . 50594 1 283 . 1 . 1 39 39 ASN CA C 13 52.741 0.3 . 1 . . . . . 1019 ASN CA . 50594 1 284 . 1 . 1 39 39 ASN CB C 13 40.837 0.3 . 1 . . . . . 1019 ASN CB . 50594 1 285 . 1 . 1 39 39 ASN N N 15 121.609 0.3 . 1 . . . . . 1019 ASN N . 50594 1 286 . 1 . 1 40 40 PHE H H 1 8.969 0.020 . 1 . . . . . 1020 PHE H . 50594 1 287 . 1 . 1 40 40 PHE HA H 1 3.272 0.020 . 1 . . . . . 1020 PHE HA . 50594 1 288 . 1 . 1 40 40 PHE HB2 H 1 1.529 0.020 . 1 . . . . . 1020 PHE HB2 . 50594 1 289 . 1 . 1 40 40 PHE HB3 H 1 1.529 0.020 . 1 . . . . . 1020 PHE HB3 . 50594 1 290 . 1 . 1 40 40 PHE C C 13 175.582 0.3 . 1 . . . . . 1020 PHE C . 50594 1 291 . 1 . 1 40 40 PHE CA C 13 61.991 0.3 . 1 . . . . . 1020 PHE CA . 50594 1 292 . 1 . 1 40 40 PHE CB C 13 40.301 0.3 . 1 . . . . . 1020 PHE CB . 50594 1 293 . 1 . 1 40 40 PHE N N 15 125.829 0.3 . 1 . . . . . 1020 PHE N . 50594 1 294 . 1 . 1 41 41 PHE H H 1 7.811 0.020 . 1 . . . . . 1021 PHE H . 50594 1 295 . 1 . 1 41 41 PHE HA H 1 4.014 0.020 . 1 . . . . . 1021 PHE HA . 50594 1 296 . 1 . 1 41 41 PHE HB2 H 1 3.232 0.020 . 2 . . . . . 1021 PHE HB2 . 50594 1 297 . 1 . 1 41 41 PHE HB3 H 1 3.136 0.020 . 2 . . . . . 1021 PHE HB3 . 50594 1 298 . 1 . 1 41 41 PHE C C 13 179.590 0.3 . 1 . . . . . 1021 PHE C . 50594 1 299 . 1 . 1 41 41 PHE CA C 13 59.991 0.3 . 1 . . . . . 1021 PHE CA . 50594 1 300 . 1 . 1 41 41 PHE CB C 13 37.562 0.3 . 1 . . . . . 1021 PHE CB . 50594 1 301 . 1 . 1 41 41 PHE N N 15 114.459 0.3 . 1 . . . . . 1021 PHE N . 50594 1 302 . 1 . 1 42 42 GLU H H 1 8.335 0.020 . 1 . . . . . 1022 GLU H . 50594 1 303 . 1 . 1 42 42 GLU HA H 1 4.071 0.020 . 1 . . . . . 1022 GLU HA . 50594 1 304 . 1 . 1 42 42 GLU HB2 H 1 2.255 0.020 . 1 . . . . . 1022 GLU HB2 . 50594 1 305 . 1 . 1 42 42 GLU HB3 H 1 2.255 0.020 . 1 . . . . . 1022 GLU HB3 . 50594 1 306 . 1 . 1 42 42 GLU C C 13 178.606 0.3 . 1 . . . . . 1022 GLU C . 50594 1 307 . 1 . 1 42 42 GLU CA C 13 58.735 0.3 . 1 . . . . . 1022 GLU CA . 50594 1 308 . 1 . 1 42 42 GLU CB C 13 29.489 0.3 . 1 . . . . . 1022 GLU CB . 50594 1 309 . 1 . 1 42 42 GLU N N 15 123.602 0.3 . 1 . . . . . 1022 GLU N . 50594 1 310 . 1 . 1 43 43 LEU H H 1 7.561 0.020 . 1 . . . . . 1023 LEU H . 50594 1 311 . 1 . 1 43 43 LEU HA H 1 4.229 0.020 . 1 . . . . . 1023 LEU HA . 50594 1 312 . 1 . 1 43 43 LEU HB2 H 1 1.591 0.020 . 1 . . . . . 1023 LEU HB2 . 50594 1 313 . 1 . 1 43 43 LEU HB3 H 1 1.591 0.020 . 1 . . . . . 1023 LEU HB3 . 50594 1 314 . 1 . 1 43 43 LEU C C 13 176.354 0.3 . 1 . . . . . 1023 LEU C . 50594 1 315 . 1 . 1 43 43 LEU CA C 13 55.118 0.3 . 1 . . . . . 1023 LEU CA . 50594 1 316 . 1 . 1 43 43 LEU CB C 13 42.895 0.3 . 1 . . . . . 1023 LEU CB . 50594 1 317 . 1 . 1 43 43 LEU N N 15 116.920 0.3 . 1 . . . . . 1023 LEU N . 50594 1 318 . 1 . 1 44 44 GLY H H 1 7.490 0.020 . 1 . . . . . 1024 GLY H . 50594 1 319 . 1 . 1 44 44 GLY HA2 H 1 4.229 0.020 . 2 . . . . . 1024 GLY HA2 . 50594 1 320 . 1 . 1 44 44 GLY HA3 H 1 3.643 0.020 . 2 . . . . . 1024 GLY HA3 . 50594 1 321 . 1 . 1 44 44 GLY C C 13 174.877 0.3 . 1 . . . . . 1024 GLY C . 50594 1 322 . 1 . 1 44 44 GLY CA C 13 44.416 0.3 . 1 . . . . . 1024 GLY CA . 50594 1 323 . 1 . 1 44 44 GLY N N 15 104.378 0.3 . 1 . . . . . 1024 GLY N . 50594 1 324 . 1 . 1 45 45 GLY H H 1 8.093 0.020 . 1 . . . . . 1025 GLY H . 50594 1 325 . 1 . 1 45 45 GLY HA2 H 1 3.096 0.020 . 2 . . . . . 1025 GLY HA2 . 50594 1 326 . 1 . 1 45 45 GLY HA3 H 1 2.509 0.020 . 2 . . . . . 1025 GLY HA3 . 50594 1 327 . 1 . 1 45 45 GLY C C 13 170.665 0.3 . 1 . . . . . 1025 GLY C . 50594 1 328 . 1 . 1 45 45 GLY CA C 13 46.105 0.3 . 1 . . . . . 1025 GLY CA . 50594 1 329 . 1 . 1 45 45 GLY N N 15 108.949 0.3 . 1 . . . . . 1025 GLY N . 50594 1 330 . 1 . 1 46 46 HIS H H 1 6.504 0.020 . 1 . . . . . 1026 HIS H . 50594 1 331 . 1 . 1 46 46 HIS CA C 13 54.735 0.3 . 1 . . . . . 1026 HIS CA . 50594 1 332 . 1 . 1 46 46 HIS CB C 13 31.948 0.3 . 1 . . . . . 1026 HIS CB . 50594 1 333 . 1 . 1 46 46 HIS N N 15 114.459 0.3 . 1 . . . . . 1026 HIS N . 50594 1 334 . 1 . 1 47 47 SER HA H 1 4.189 0.020 . 1 . . . . . 1027 SER HA . 50594 1 335 . 1 . 1 47 47 SER C C 13 176.003 0.3 . 1 . . . . . 1027 SER C . 50594 1 336 . 1 . 1 47 47 SER CA C 13 62.984 0.3 . 1 . . . . . 1027 SER CA . 50594 1 337 . 1 . 1 48 48 LEU H H 1 8.671 0.020 . 1 . . . . . 1028 LEU H . 50594 1 338 . 1 . 1 48 48 LEU HA H 1 4.346 0.020 . 1 . . . . . 1028 LEU HA . 50594 1 339 . 1 . 1 48 48 LEU HB2 H 1 1.924 0.020 . 2 . . . . . 1028 LEU HB2 . 50594 1 340 . 1 . 1 48 48 LEU HB3 H 1 1.728 0.020 . 2 . . . . . 1028 LEU HB3 . 50594 1 341 . 1 . 1 48 48 LEU C C 13 179.730 0.3 . 1 . . . . . 1028 LEU C . 50594 1 342 . 1 . 1 48 48 LEU CA C 13 58.110 0.3 . 1 . . . . . 1028 LEU CA . 50594 1 343 . 1 . 1 48 48 LEU CB C 13 41.800 0.3 . 1 . . . . . 1028 LEU CB . 50594 1 344 . 1 . 1 48 48 LEU N N 15 121.492 0.3 . 1 . . . . . 1028 LEU N . 50594 1 345 . 1 . 1 49 49 LEU H H 1 7.412 0.020 . 1 . . . . . 1029 LEU H . 50594 1 346 . 1 . 1 49 49 LEU HA H 1 4.150 0.020 . 1 . . . . . 1029 LEU HA . 50594 1 347 . 1 . 1 49 49 LEU HB2 H 1 1.475 0.020 . 2 . . . . . 1029 LEU HB2 . 50594 1 348 . 1 . 1 49 49 LEU HB3 H 1 1.397 0.020 . 2 . . . . . 1029 LEU HB3 . 50594 1 349 . 1 . 1 49 49 LEU C C 13 179.022 0.3 . 1 . . . . . 1029 LEU C . 50594 1 350 . 1 . 1 49 49 LEU CA C 13 56.546 0.3 . 1 . . . . . 1029 LEU CA . 50594 1 351 . 1 . 1 49 49 LEU CB C 13 40.981 0.3 . 1 . . . . . 1029 LEU CB . 50594 1 352 . 1 . 1 49 49 LEU N N 15 117.624 0.3 . 1 . . . . . 1029 LEU N . 50594 1 353 . 1 . 1 50 50 VAL H H 1 7.944 0.020 . 1 . . . . . 1030 VAL H . 50594 1 354 . 1 . 1 50 50 VAL HA H 1 3.311 0.020 . 1 . . . . . 1030 VAL HA . 50594 1 355 . 1 . 1 50 50 VAL HB H 1 2.334 0.020 . 1 . . . . . 1030 VAL HB . 50594 1 356 . 1 . 1 50 50 VAL C C 13 177.128 0.3 . 1 . . . . . 1030 VAL C . 50594 1 357 . 1 . 1 50 50 VAL CA C 13 66.113 0.3 . 1 . . . . . 1030 VAL CA . 50594 1 358 . 1 . 1 50 50 VAL CB C 13 31.003 0.3 . 1 . . . . . 1030 VAL CB . 50594 1 359 . 1 . 1 50 50 VAL N N 15 120.554 0.3 . 1 . . . . . 1030 VAL N . 50594 1 360 . 1 . 1 51 51 LEU H H 1 7.333 0.020 . 1 . . . . . 1031 LEU H . 50594 1 361 . 1 . 1 51 51 LEU HA H 1 4.072 0.020 . 1 . . . . . 1031 LEU HA . 50594 1 362 . 1 . 1 51 51 LEU HB2 H 1 1.943 0.020 . 2 . . . . . 1031 LEU HB2 . 50594 1 363 . 1 . 1 51 51 LEU HB3 H 1 1.728 0.020 . 2 . . . . . 1031 LEU HB3 . 50594 1 364 . 1 . 1 51 51 LEU C C 13 179.942 0.3 . 1 . . . . . 1031 LEU C . 50594 1 365 . 1 . 1 51 51 LEU CA C 13 58.113 0.3 . 1 . . . . . 1031 LEU CA . 50594 1 366 . 1 . 1 51 51 LEU CB C 13 41.260 0.3 . 1 . . . . . 1031 LEU CB . 50594 1 367 . 1 . 1 51 51 LEU N N 15 119.382 0.3 . 1 . . . . . 1031 LEU N . 50594 1 368 . 1 . 1 52 52 GLN H H 1 7.271 0.020 . 1 . . . . . 1032 GLN H . 50594 1 369 . 1 . 1 52 52 GLN HA H 1 4.150 0.020 . 1 . . . . . 1032 GLN HA . 50594 1 370 . 1 . 1 52 52 GLN HB2 H 1 2.197 0.020 . 2 . . . . . 1032 GLN HB2 . 50594 1 371 . 1 . 1 52 52 GLN HB3 H 1 2.120 0.020 . 2 . . . . . 1032 GLN HB3 . 50594 1 372 . 1 . 1 52 52 GLN C C 13 178.113 0.3 . 1 . . . . . 1032 GLN C . 50594 1 373 . 1 . 1 52 52 GLN CA C 13 58.860 0.3 . 1 . . . . . 1032 GLN CA . 50594 1 374 . 1 . 1 52 52 GLN CB C 13 28.257 0.3 . 1 . . . . . 1032 GLN CB . 50594 1 375 . 1 . 1 52 52 GLN N N 15 118.913 0.3 . 1 . . . . . 1032 GLN N . 50594 1 376 . 1 . 1 53 53 LEU H H 1 8.069 0.020 . 1 . . . . . 1033 LEU H . 50594 1 377 . 1 . 1 53 53 LEU HA H 1 3.719 0.020 . 1 . . . . . 1033 LEU HA . 50594 1 378 . 1 . 1 53 53 LEU HB2 H 1 1.943 0.020 . 1 . . . . . 1033 LEU HB2 . 50594 1 379 . 1 . 1 53 53 LEU HB3 H 1 1.943 0.020 . 1 . . . . . 1033 LEU HB3 . 50594 1 380 . 1 . 1 53 53 LEU C C 13 177.193 0.3 . 1 . . . . . 1033 LEU C . 50594 1 381 . 1 . 1 53 53 LEU CA C 13 58.228 0.3 . 1 . . . . . 1033 LEU CA . 50594 1 382 . 1 . 1 53 53 LEU CB C 13 40.981 0.3 . 1 . . . . . 1033 LEU CB . 50594 1 383 . 1 . 1 53 53 LEU N N 15 121.257 0.3 . 1 . . . . . 1033 LEU N . 50594 1 384 . 1 . 1 54 54 GLN H H 1 8.461 0.020 . 1 . . . . . 1034 GLN H . 50594 1 385 . 1 . 1 54 54 GLN HA H 1 3.604 0.020 . 1 . . . . . 1034 GLN HA . 50594 1 386 . 1 . 1 54 54 GLN HB2 H 1 2.432 0.020 . 2 . . . . . 1034 GLN HB2 . 50594 1 387 . 1 . 1 54 54 GLN HB3 H 1 1.827 0.020 . 2 . . . . . 1034 GLN HB3 . 50594 1 388 . 1 . 1 54 54 GLN C C 13 178.042 0.3 . 1 . . . . . 1034 GLN C . 50594 1 389 . 1 . 1 54 54 GLN CA C 13 59.986 0.3 . 1 . . . . . 1034 GLN CA . 50594 1 390 . 1 . 1 54 54 GLN CB C 13 29.038 0.3 . 1 . . . . . 1034 GLN CB . 50594 1 391 . 1 . 1 54 54 GLN N N 15 118.430 0.3 . 1 . . . . . 1034 GLN N . 50594 1 392 . 1 . 1 55 55 SER H H 1 7.999 0.020 . 1 . . . . . 1035 SER H . 50594 1 393 . 1 . 1 55 55 SER HA H 1 4.306 0.020 . 1 . . . . . 1035 SER HA . 50594 1 394 . 1 . 1 55 55 SER HB2 H 1 4.033 0.020 . 2 . . . . . 1035 SER HB2 . 50594 1 395 . 1 . 1 55 55 SER HB3 H 1 3.955 0.020 . 2 . . . . . 1035 SER HB3 . 50594 1 396 . 1 . 1 55 55 SER C C 13 177.267 0.3 . 1 . . . . . 1035 SER C . 50594 1 397 . 1 . 1 55 55 SER CA C 13 61.691 0.3 . 1 . . . . . 1035 SER CA . 50594 1 398 . 1 . 1 55 55 SER CB C 13 62.598 0.3 . 1 . . . . . 1035 SER CB . 50594 1 399 . 1 . 1 55 55 SER N N 15 113.755 0.3 . 1 . . . . . 1035 SER N . 50594 1 400 . 1 . 1 56 56 ARG H H 1 8.312 0.020 . 1 . . . . . 1036 ARG H . 50594 1 401 . 1 . 1 56 56 ARG HA H 1 4.268 0.020 . 1 . . . . . 1036 ARG HA . 50594 1 402 . 1 . 1 56 56 ARG HB2 H 1 2.022 0.020 . 2 . . . . . 1036 ARG HB2 . 50594 1 403 . 1 . 1 56 56 ARG HB3 H 1 1.865 0.020 . 2 . . . . . 1036 ARG HB3 . 50594 1 404 . 1 . 1 56 56 ARG C C 13 178.676 0.3 . 1 . . . . . 1036 ARG C . 50594 1 405 . 1 . 1 56 56 ARG CA C 13 57.983 0.3 . 1 . . . . . 1036 ARG CA . 50594 1 406 . 1 . 1 56 56 ARG CB C 13 30.036 0.3 . 1 . . . . . 1036 ARG CB . 50594 1 407 . 1 . 1 56 56 ARG N N 15 120.554 0.3 . 1 . . . . . 1036 ARG N . 50594 1 408 . 1 . 1 57 57 ILE H H 1 8.632 0.020 . 1 . . . . . 1037 ILE H . 50594 1 409 . 1 . 1 57 57 ILE HA H 1 3.896 0.020 . 1 . . . . . 1037 ILE HA . 50594 1 410 . 1 . 1 57 57 ILE HB H 1 2.041 0.020 . 1 . . . . . 1037 ILE HB . 50594 1 411 . 1 . 1 57 57 ILE C C 13 178.113 0.3 . 1 . . . . . 1037 ILE C . 50594 1 412 . 1 . 1 57 57 ILE CA C 13 65.743 0.3 . 1 . . . . . 1037 ILE CA . 50594 1 413 . 1 . 1 57 57 ILE CB C 13 37.828 0.3 . 1 . . . . . 1037 ILE CB . 50594 1 414 . 1 . 1 57 57 ILE N N 15 118.092 0.3 . 1 . . . . . 1037 ILE N . 50594 1 415 . 1 . 1 58 58 ASN H H 1 8.038 0.020 . 1 . . . . . 1038 ASN H . 50594 1 416 . 1 . 1 58 58 ASN HA H 1 4.619 0.020 . 1 . . . . . 1038 ASN HA . 50594 1 417 . 1 . 1 58 58 ASN HB2 H 1 2.998 0.020 . 2 . . . . . 1038 ASN HB2 . 50594 1 418 . 1 . 1 58 58 ASN HB3 H 1 2.958 0.020 . 2 . . . . . 1038 ASN HB3 . 50594 1 419 . 1 . 1 58 58 ASN C C 13 178.183 0.3 . 1 . . . . . 1038 ASN C . 50594 1 420 . 1 . 1 58 58 ASN CA C 13 57.110 0.3 . 1 . . . . . 1038 ASN CA . 50594 1 421 . 1 . 1 58 58 ASN CB C 13 38.657 0.3 . 1 . . . . . 1038 ASN CB . 50594 1 422 . 1 . 1 58 58 ASN N N 15 119.616 0.3 . 1 . . . . . 1038 ASN N . 50594 1 423 . 1 . 1 59 59 GLU H H 1 8.007 0.020 . 1 . . . . . 1039 GLU H . 50594 1 424 . 1 . 1 59 59 GLU HA H 1 4.053 0.020 . 1 . . . . . 1039 GLU HA . 50594 1 425 . 1 . 1 59 59 GLU HB2 H 1 2.237 0.020 . 2 . . . . . 1039 GLU HB2 . 50594 1 426 . 1 . 1 59 59 GLU HB3 H 1 2.099 0.020 . 2 . . . . . 1039 GLU HB3 . 50594 1 427 . 1 . 1 59 59 GLU C C 13 178.395 0.3 . 1 . . . . . 1039 GLU C . 50594 1 428 . 1 . 1 59 59 GLU CA C 13 59.110 0.3 . 1 . . . . . 1039 GLU CA . 50594 1 429 . 1 . 1 59 59 GLU CB C 13 30.183 0.3 . 1 . . . . . 1039 GLU CB . 50594 1 430 . 1 . 1 59 59 GLU N N 15 118.444 0.3 . 1 . . . . . 1039 GLU N . 50594 1 431 . 1 . 1 60 60 ILE H H 1 8.241 0.020 . 1 . . . . . 1040 ILE H . 50594 1 432 . 1 . 1 60 60 ILE HA H 1 3.779 0.020 . 1 . . . . . 1040 ILE HA . 50594 1 433 . 1 . 1 60 60 ILE HB H 1 1.436 0.020 . 1 . . . . . 1040 ILE HB . 50594 1 434 . 1 . 1 60 60 ILE C C 13 177.480 0.3 . 1 . . . . . 1040 ILE C . 50594 1 435 . 1 . 1 60 60 ILE CA C 13 62.611 0.3 . 1 . . . . . 1040 ILE CA . 50594 1 436 . 1 . 1 60 60 ILE CB C 13 38.083 0.3 . 1 . . . . . 1040 ILE CB . 50594 1 437 . 1 . 1 60 60 ILE N N 15 117.389 0.3 . 1 . . . . . 1040 ILE N . 50594 1 438 . 1 . 1 61 61 PHE H H 1 8.452 0.020 . 1 . . . . . 1041 PHE H . 50594 1 439 . 1 . 1 61 61 PHE HA H 1 4.658 0.020 . 1 . . . . . 1041 PHE HA . 50594 1 440 . 1 . 1 61 61 PHE HB2 H 1 3.232 0.020 . 2 . . . . . 1041 PHE HB2 . 50594 1 441 . 1 . 1 61 61 PHE HB3 H 1 2.921 0.020 . 2 . . . . . 1041 PHE HB3 . 50594 1 442 . 1 . 1 61 61 PHE C C 13 174.878 0.3 . 1 . . . . . 1041 PHE C . 50594 1 443 . 1 . 1 61 61 PHE CA C 13 58.113 0.3 . 1 . . . . . 1041 PHE CA . 50594 1 444 . 1 . 1 61 61 PHE CB C 13 39.884 0.3 . 1 . . . . . 1041 PHE CB . 50594 1 445 . 1 . 1 61 61 PHE N N 15 115.045 0.3 . 1 . . . . . 1041 PHE N . 50594 1 446 . 1 . 1 62 62 ASP H H 1 7.874 0.020 . 1 . . . . . 1042 ASP H . 50594 1 447 . 1 . 1 62 62 ASP HA H 1 4.678 0.020 . 1 . . . . . 1042 ASP HA . 50594 1 448 . 1 . 1 62 62 ASP HB2 H 1 3.193 0.020 . 2 . . . . . 1042 ASP HB2 . 50594 1 449 . 1 . 1 62 62 ASP HB3 H 1 2.529 0.020 . 2 . . . . . 1042 ASP HB3 . 50594 1 450 . 1 . 1 62 62 ASP C C 13 174.736 0.3 . 1 . . . . . 1042 ASP C . 50594 1 451 . 1 . 1 62 62 ASP CA C 13 55.350 0.3 . 1 . . . . . 1042 ASP CA . 50594 1 452 . 1 . 1 62 62 ASP CB C 13 39.608 0.3 . 1 . . . . . 1042 ASP CB . 50594 1 453 . 1 . 1 62 62 ASP N N 15 118.561 0.3 . 1 . . . . . 1042 ASP N . 50594 1 454 . 1 . 1 63 63 VAL H H 1 6.982 0.020 . 1 . . . . . 1043 VAL H . 50594 1 455 . 1 . 1 63 63 VAL HA H 1 4.599 0.020 . 1 . . . . . 1043 VAL HA . 50594 1 456 . 1 . 1 63 63 VAL HB H 1 1.884 0.020 . 1 . . . . . 1043 VAL HB . 50594 1 457 . 1 . 1 63 63 VAL C C 13 173.754 0.3 . 1 . . . . . 1043 VAL C . 50594 1 458 . 1 . 1 63 63 VAL CA C 13 58.862 0.3 . 1 . . . . . 1043 VAL CA . 50594 1 459 . 1 . 1 63 63 VAL CB C 13 35.905 0.3 . 1 . . . . . 1043 VAL CB . 50594 1 460 . 1 . 1 63 63 VAL N N 15 107.191 0.3 . 1 . . . . . 1043 VAL N . 50594 1 461 . 1 . 1 64 64 ASP H H 1 8.460 0.020 . 1 . . . . . 1044 ASP H . 50594 1 462 . 1 . 1 64 64 ASP HA H 1 4.775 0.020 . 1 . . . . . 1044 ASP HA . 50594 1 463 . 1 . 1 64 64 ASP HB2 H 1 2.647 0.020 . 2 . . . . . 1044 ASP HB2 . 50594 1 464 . 1 . 1 64 64 ASP HB3 H 1 2.373 0.020 . 2 . . . . . 1044 ASP HB3 . 50594 1 465 . 1 . 1 64 64 ASP C C 13 174.878 0.3 . 1 . . . . . 1044 ASP C . 50594 1 466 . 1 . 1 64 64 ASP CA C 13 52.721 0.3 . 1 . . . . . 1044 ASP CA . 50594 1 467 . 1 . 1 64 64 ASP CB C 13 41.528 0.3 . 1 . . . . . 1044 ASP CB . 50594 1 468 . 1 . 1 64 64 ASP N N 15 122.898 0.3 . 1 . . . . . 1044 ASP N . 50594 1 469 . 1 . 1 65 65 ILE H H 1 8.640 0.020 . 1 . . . . . 1045 ILE H . 50594 1 470 . 1 . 1 65 65 ILE HA H 1 4.287 0.020 . 1 . . . . . 1045 ILE HA . 50594 1 471 . 1 . 1 65 65 ILE HB H 1 1.768 0.020 . 1 . . . . . 1045 ILE HB . 50594 1 472 . 1 . 1 65 65 ILE C C 13 175.575 0.3 . 1 . . . . . 1045 ILE C . 50594 1 473 . 1 . 1 65 65 ILE CA C 13 58.735 0.3 . 1 . . . . . 1045 ILE CA . 50594 1 474 . 1 . 1 65 65 ILE CB C 13 38.239 0.3 . 1 . . . . . 1045 ILE CB . 50594 1 475 . 1 . 1 65 65 ILE N N 15 125.829 0.3 . 1 . . . . . 1045 ILE N . 50594 1 476 . 1 . 1 66 66 SER H H 1 8.687 0.020 . 1 . . . . . 1046 SER H . 50594 1 477 . 1 . 1 66 66 SER HA H 1 4.366 0.020 . 1 . . . . . 1046 SER HA . 50594 1 478 . 1 . 1 66 66 SER HB2 H 1 4.034 0.020 . 1 . . . . . 1046 SER HB2 . 50594 1 479 . 1 . 1 66 66 SER HB3 H 1 4.034 0.020 . 1 . . . . . 1046 SER HB3 . 50594 1 480 . 1 . 1 66 66 SER C C 13 174.877 0.3 . 1 . . . . . 1046 SER C . 50594 1 481 . 1 . 1 66 66 SER CA C 13 57.489 0.3 . 1 . . . . . 1046 SER CA . 50594 1 482 . 1 . 1 66 66 SER CB C 13 65.471 0.3 . 1 . . . . . 1046 SER CB . 50594 1 483 . 1 . 1 66 66 SER N N 15 123.016 0.3 . 1 . . . . . 1046 SER N . 50594 1 484 . 1 . 1 67 67 ILE H H 1 8.703 0.020 . 1 . . . . . 1047 ILE H . 50594 1 485 . 1 . 1 67 67 ILE HA H 1 3.702 0.020 . 1 . . . . . 1047 ILE HA . 50594 1 486 . 1 . 1 67 67 ILE HB H 1 1.943 0.020 . 1 . . . . . 1047 ILE HB . 50594 1 487 . 1 . 1 67 67 ILE C C 13 178.113 0.3 . 1 . . . . . 1047 ILE C . 50594 1 488 . 1 . 1 67 67 ILE CA C 13 63.990 0.3 . 1 . . . . . 1047 ILE CA . 50594 1 489 . 1 . 1 67 67 ILE CB C 13 36.738 0.3 . 1 . . . . . 1047 ILE CB . 50594 1 490 . 1 . 1 67 67 ILE N N 15 120.788 0.3 . 1 . . . . . 1047 ILE N . 50594 1 491 . 1 . 1 68 68 GLN H H 1 8.468 0.020 . 1 . . . . . 1048 GLN H . 50594 1 492 . 1 . 1 68 68 GLN HA H 1 4.072 0.020 . 1 . . . . . 1048 GLN HA . 50594 1 493 . 1 . 1 68 68 GLN HB2 H 1 2.099 0.020 . 2 . . . . . 1048 GLN HB2 . 50594 1 494 . 1 . 1 68 68 GLN HB3 H 1 2.022 0.020 . 2 . . . . . 1048 GLN HB3 . 50594 1 495 . 1 . 1 68 68 GLN C C 13 179.661 0.3 . 1 . . . . . 1048 GLN C . 50594 1 496 . 1 . 1 68 68 GLN CA C 13 59.987 0.3 . 1 . . . . . 1048 GLN CA . 50594 1 497 . 1 . 1 68 68 GLN CB C 13 27.710 0.3 . 1 . . . . . 1048 GLN CB . 50594 1 498 . 1 . 1 68 68 GLN N N 15 118.444 0.3 . 1 . . . . . 1048 GLN N . 50594 1 499 . 1 . 1 69 69 GLN H H 1 8.007 0.020 . 1 . . . . . 1049 GLN H . 50594 1 500 . 1 . 1 69 69 GLN HA H 1 4.286 0.020 . 1 . . . . . 1049 GLN HA . 50594 1 501 . 1 . 1 69 69 GLN HB2 H 1 1.944 0.020 . 2 . . . . . 1049 GLN HB2 . 50594 1 502 . 1 . 1 69 69 GLN HB3 H 1 1.708 0.020 . 2 . . . . . 1049 GLN HB3 . 50594 1 503 . 1 . 1 69 69 GLN C C 13 179.449 0.3 . 1 . . . . . 1049 GLN C . 50594 1 504 . 1 . 1 69 69 GLN CA C 13 59.137 0.3 . 1 . . . . . 1049 GLN CA . 50594 1 505 . 1 . 1 69 69 GLN CB C 13 29.488 0.3 . 1 . . . . . 1049 GLN CB . 50594 1 506 . 1 . 1 69 69 GLN N N 15 119.030 0.3 . 1 . . . . . 1049 GLN N . 50594 1 507 . 1 . 1 70 70 LEU H H 1 8.121 0.020 . 1 . . . . . 1050 LEU H . 50594 1 508 . 1 . 1 70 70 LEU HA H 1 4.071 0.020 . 1 . . . . . 1050 LEU HA . 50594 1 509 . 1 . 1 70 70 LEU HB2 H 1 2.002 0.020 . 1 . . . . . 1050 LEU HB2 . 50594 1 510 . 1 . 1 70 70 LEU HB3 H 1 2.002 0.020 . 1 . . . . . 1050 LEU HB3 . 50594 1 511 . 1 . 1 70 70 LEU C C 13 179.027 0.3 . 1 . . . . . 1050 LEU C . 50594 1 512 . 1 . 1 70 70 LEU CA C 13 58.361 0.3 . 1 . . . . . 1050 LEU CA . 50594 1 513 . 1 . 1 70 70 LEU CB C 13 40.983 0.3 . 1 . . . . . 1050 LEU CB . 50594 1 514 . 1 . 1 70 70 LEU N N 15 122.073 0.3 . 1 . . . . . 1050 LEU N . 50594 1 515 . 1 . 1 71 71 PHE H H 1 8.249 0.020 . 1 . . . . . 1051 PHE H . 50594 1 516 . 1 . 1 71 71 PHE HA H 1 4.189 0.020 . 1 . . . . . 1051 PHE HA . 50594 1 517 . 1 . 1 71 71 PHE HB2 H 1 3.094 0.020 . 2 . . . . . 1051 PHE HB2 . 50594 1 518 . 1 . 1 71 71 PHE HB3 H 1 2.998 0.020 . 2 . . . . . 1051 PHE HB3 . 50594 1 519 . 1 . 1 71 71 PHE C C 13 177.690 0.3 . 1 . . . . . 1051 PHE C . 50594 1 520 . 1 . 1 71 71 PHE CA C 13 61.737 0.3 . 1 . . . . . 1051 PHE CA . 50594 1 521 . 1 . 1 71 71 PHE CB C 13 39.202 0.3 . 1 . . . . . 1051 PHE CB . 50594 1 522 . 1 . 1 71 71 PHE N N 15 116.334 0.3 . 1 . . . . . 1051 PHE N . 50594 1 523 . 1 . 1 72 72 ALA H H 1 7.561 0.020 . 1 . . . . . 1052 ALA H . 50594 1 524 . 1 . 1 72 72 ALA HA H 1 4.268 0.020 . 1 . . . . . 1052 ALA HA . 50594 1 525 . 1 . 1 72 72 ALA HB1 H 1 1.319 0.020 . 1 . . . . . 1052 ALA HB . 50594 1 526 . 1 . 1 72 72 ALA HB2 H 1 1.319 0.020 . 1 . . . . . 1052 ALA HB . 50594 1 527 . 1 . 1 72 72 ALA HB3 H 1 1.319 0.020 . 1 . . . . . 1052 ALA HB . 50594 1 528 . 1 . 1 72 72 ALA C C 13 176.777 0.3 . 1 . . . . . 1052 ALA C . 50594 1 529 . 1 . 1 72 72 ALA CA C 13 52.604 0.3 . 1 . . . . . 1052 ALA CA . 50594 1 530 . 1 . 1 72 72 ALA CB C 13 19.091 0.3 . 1 . . . . . 1052 ALA CB . 50594 1 531 . 1 . 1 72 72 ALA N N 15 116.334 0.3 . 1 . . . . . 1052 ALA N . 50594 1 532 . 1 . 1 73 73 HIS H H 1 7.443 0.020 . 1 . . . . . 1053 HIS H . 50594 1 533 . 1 . 1 73 73 HIS CA C 13 53.754 0.3 . 1 . . . . . 1053 HIS CA . 50594 1 534 . 1 . 1 73 73 HIS CB C 13 28.531 0.3 . 1 . . . . . 1053 HIS CB . 50594 1 535 . 1 . 1 73 73 HIS N N 15 116.100 0.3 . 1 . . . . . 1053 HIS N . 50594 1 536 . 1 . 1 74 74 PRO HA H 1 4.834 0.020 . 1 . . . . . 1054 PRO HA . 50594 1 537 . 1 . 1 74 74 PRO HB2 H 1 2.686 0.020 . 1 . . . . . 1054 PRO HB2 . 50594 1 538 . 1 . 1 74 74 PRO HB3 H 1 2.180 0.020 . 1 . . . . . 1054 PRO HB3 . 50594 1 539 . 1 . 1 74 74 PRO C C 13 174.947 0.3 . 1 . . . . . 1054 PRO C . 50594 1 540 . 1 . 1 74 74 PRO CA C 13 64.863 0.3 . 1 . . . . . 1054 PRO CA . 50594 1 541 . 1 . 1 74 74 PRO CB C 13 31.111 0.3 . 1 . . . . . 1054 PRO CB . 50594 1 542 . 1 . 1 75 75 SER H H 1 7.966 0.020 . 1 . . . . . 1055 SER H . 50594 1 543 . 1 . 1 75 75 SER HA H 1 4.112 0.020 . 1 . . . . . 1055 SER HA . 50594 1 544 . 1 . 1 75 75 SER HB2 H 1 3.818 0.020 . 1 . . . . . 1055 SER HB2 . 50594 1 545 . 1 . 1 75 75 SER HB3 H 1 3.818 0.020 . 1 . . . . . 1055 SER HB3 . 50594 1 546 . 1 . 1 75 75 SER C C 13 174.525 0.3 . 1 . . . . . 1055 SER C . 50594 1 547 . 1 . 1 75 75 SER CA C 13 56.857 0.3 . 1 . . . . . 1055 SER CA . 50594 1 548 . 1 . 1 75 75 SER CB C 13 67.536 0.3 . 1 . . . . . 1055 SER CB . 50594 1 549 . 1 . 1 75 75 SER N N 15 113.899 0.3 . 1 . . . . . 1055 SER N . 50594 1 550 . 1 . 1 76 76 ILE H H 1 9.798 0.020 . 1 . . . . . 1056 ILE H . 50594 1 551 . 1 . 1 76 76 ILE HA H 1 3.174 0.020 . 1 . . . . . 1056 ILE HA . 50594 1 552 . 1 . 1 76 76 ILE HB H 1 1.397 0.020 . 1 . . . . . 1056 ILE HB . 50594 1 553 . 1 . 1 76 76 ILE C C 13 177.338 0.3 . 1 . . . . . 1056 ILE C . 50594 1 554 . 1 . 1 76 76 ILE CA C 13 66.613 0.3 . 1 . . . . . 1056 ILE CA . 50594 1 555 . 1 . 1 76 76 ILE CB C 13 36.999 0.3 . 1 . . . . . 1056 ILE CB . 50594 1 556 . 1 . 1 76 76 ILE N N 15 124.655 0.3 . 1 . . . . . 1056 ILE N . 50594 1 557 . 1 . 1 77 77 CYS H H 1 8.210 0.020 . 1 . . . . . 1057 CYS H . 50594 1 558 . 1 . 1 77 77 CYS HA H 1 4.307 0.020 . 1 . . . . . 1057 CYS HA . 50594 1 559 . 1 . 1 77 77 CYS HB2 H 1 2.744 0.020 . 2 . . . . . 1057 CYS HB2 . 50594 1 560 . 1 . 1 77 77 CYS HB3 H 1 2.607 0.020 . 2 . . . . . 1057 CYS HB3 . 50594 1 561 . 1 . 1 77 77 CYS C C 13 176.985 0.3 . 1 . . . . . 1057 CYS C . 50594 1 562 . 1 . 1 77 77 CYS CA C 13 61.109 0.3 . 1 . . . . . 1057 CYS CA . 50594 1 563 . 1 . 1 77 77 CYS CB C 13 26.342 0.3 . 1 . . . . . 1057 CYS CB . 50594 1 564 . 1 . 1 77 77 CYS N N 15 115.396 0.3 . 1 . . . . . 1057 CYS N . 50594 1 565 . 1 . 1 78 78 GLN H H 1 7.412 0.020 . 1 . . . . . 1058 GLN H . 50594 1 566 . 1 . 1 78 78 GLN HA H 1 4.404 0.020 . 1 . . . . . 1058 GLN HA . 50594 1 567 . 1 . 1 78 78 GLN HB2 H 1 2.279 0.020 . 2 . . . . . 1058 GLN HB2 . 50594 1 568 . 1 . 1 78 78 GLN HB3 H 1 2.077 0.020 . 2 . . . . . 1058 GLN HB3 . 50594 1 569 . 1 . 1 78 78 GLN C C 13 178.534 0.3 . 1 . . . . . 1058 GLN C . 50594 1 570 . 1 . 1 78 78 GLN CA C 13 58.366 0.3 . 1 . . . . . 1058 GLN CA . 50594 1 571 . 1 . 1 78 78 GLN CB C 13 31.186 0.3 . 1 . . . . . 1058 GLN CB . 50594 1 572 . 1 . 1 78 78 GLN N N 15 118.913 0.3 . 1 . . . . . 1058 GLN N . 50594 1 573 . 1 . 1 79 79 LEU H H 1 9.016 0.020 . 1 . . . . . 1059 LEU H . 50594 1 574 . 1 . 1 79 79 LEU HA H 1 4.033 0.020 . 1 . . . . . 1059 LEU HA . 50594 1 575 . 1 . 1 79 79 LEU HB2 H 1 2.100 0.020 . 2 . . . . . 1059 LEU HB2 . 50594 1 576 . 1 . 1 79 79 LEU HB3 H 1 1.475 0.020 . 2 . . . . . 1059 LEU HB3 . 50594 1 577 . 1 . 1 79 79 LEU C C 13 178.464 0.3 . 1 . . . . . 1059 LEU C . 50594 1 578 . 1 . 1 79 79 LEU CA C 13 57.483 0.3 . 1 . . . . . 1059 LEU CA . 50594 1 579 . 1 . 1 79 79 LEU CB C 13 41.945 0.3 . 1 . . . . . 1059 LEU CB . 50594 1 580 . 1 . 1 79 79 LEU N N 15 122.312 0.3 . 1 . . . . . 1059 LEU N . 50594 1 581 . 1 . 1 80 80 GLU H H 1 8.288 0.020 . 1 . . . . . 1060 GLU H . 50594 1 582 . 1 . 1 80 80 GLU HA H 1 3.448 0.020 . 1 . . . . . 1060 GLU HA . 50594 1 583 . 1 . 1 80 80 GLU HB2 H 1 2.343 0.020 . 2 . . . . . 1060 GLU HB2 . 50594 1 584 . 1 . 1 80 80 GLU HB3 H 1 1.807 0.020 . 2 . . . . . 1060 GLU HB3 . 50594 1 585 . 1 . 1 80 80 GLU C C 13 176.848 0.3 . 1 . . . . . 1060 GLU C . 50594 1 586 . 1 . 1 80 80 GLU CA C 13 60.491 0.3 . 1 . . . . . 1060 GLU CA . 50594 1 587 . 1 . 1 80 80 GLU CB C 13 28.397 0.3 . 1 . . . . . 1060 GLU CB . 50594 1 588 . 1 . 1 80 80 GLU N N 15 120.085 0.3 . 1 . . . . . 1060 GLU N . 50594 1 589 . 1 . 1 81 81 GLU H H 1 6.989 0.020 . 1 . . . . . 1061 GLU H . 50594 1 590 . 1 . 1 81 81 GLU HA H 1 3.857 0.020 . 1 . . . . . 1061 GLU HA . 50594 1 591 . 1 . 1 81 81 GLU HB2 H 1 2.198 0.020 . 2 . . . . . 1061 GLU HB2 . 50594 1 592 . 1 . 1 81 81 GLU HB3 H 1 2.138 0.020 . 2 . . . . . 1061 GLU HB3 . 50594 1 593 . 1 . 1 81 81 GLU C C 13 178.253 0.3 . 1 . . . . . 1061 GLU C . 50594 1 594 . 1 . 1 81 81 GLU CA C 13 59.306 0.3 . 1 . . . . . 1061 GLU CA . 50594 1 595 . 1 . 1 81 81 GLU CB C 13 29.379 0.3 . 1 . . . . . 1061 GLU CB . 50594 1 596 . 1 . 1 81 81 GLU N N 15 117.272 0.3 . 1 . . . . . 1061 GLU N . 50594 1 597 . 1 . 1 82 82 CYS H H 1 7.365 0.020 . 1 . . . . . 1062 CYS H . 50594 1 598 . 1 . 1 82 82 CYS HA H 1 3.955 0.020 . 1 . . . . . 1062 CYS HA . 50594 1 599 . 1 . 1 82 82 CYS HB2 H 1 2.686 0.020 . 2 . . . . . 1062 CYS HB2 . 50594 1 600 . 1 . 1 82 82 CYS HB3 H 1 2.549 0.020 . 2 . . . . . 1062 CYS HB3 . 50594 1 601 . 1 . 1 82 82 CYS C C 13 177.550 0.3 . 1 . . . . . 1062 CYS C . 50594 1 602 . 1 . 1 82 82 CYS CA C 13 61.990 0.3 . 1 . . . . . 1062 CYS CA . 50594 1 603 . 1 . 1 82 82 CYS CB C 13 26.478 0.3 . 1 . . . . . 1062 CYS CB . 50594 1 604 . 1 . 1 82 82 CYS N N 15 116.920 0.3 . 1 . . . . . 1062 CYS N . 50594 1 605 . 1 . 1 83 83 ILE H H 1 8.100 0.020 . 1 . . . . . 1063 ILE H . 50594 1 606 . 1 . 1 83 83 ILE HA H 1 3.369 0.020 . 1 . . . . . 1063 ILE HA . 50594 1 607 . 1 . 1 83 83 ILE HB H 1 1.591 0.020 . 1 . . . . . 1063 ILE HB . 50594 1 608 . 1 . 1 83 83 ILE C C 13 176.913 0.3 . 1 . . . . . 1063 ILE C . 50594 1 609 . 1 . 1 83 83 ILE CA C 13 65.368 0.3 . 1 . . . . . 1063 ILE CA . 50594 1 610 . 1 . 1 83 83 ILE CB C 13 37.694 0.3 . 1 . . . . . 1063 ILE CB . 50594 1 611 . 1 . 1 83 83 ILE N N 15 120.906 0.3 . 1 . . . . . 1063 ILE N . 50594 1 612 . 1 . 1 84 84 ILE H H 1 8.241 0.020 . 1 . . . . . 1064 ILE H . 50594 1 613 . 1 . 1 84 84 ILE HA H 1 3.760 0.020 . 1 . . . . . 1064 ILE HA . 50594 1 614 . 1 . 1 84 84 ILE HB H 1 1.788 0.020 . 1 . . . . . 1064 ILE HB . 50594 1 615 . 1 . 1 84 84 ILE C C 13 179.027 0.3 . 1 . . . . . 1064 ILE C . 50594 1 616 . 1 . 1 84 84 ILE CA C 13 64.612 0.3 . 1 . . . . . 1064 ILE CA . 50594 1 617 . 1 . 1 84 84 ILE CB C 13 37.563 0.3 . 1 . . . . . 1064 ILE CB . 50594 1 618 . 1 . 1 84 84 ILE N N 15 120.202 0.3 . 1 . . . . . 1064 ILE N . 50594 1 619 . 1 . 1 85 85 ASN H H 1 7.999 0.020 . 1 . . . . . 1065 ASN H . 50594 1 620 . 1 . 1 85 85 ASN HA H 1 4.444 0.020 . 1 . . . . . 1065 ASN HA . 50594 1 621 . 1 . 1 85 85 ASN HB2 H 1 2.802 0.020 . 2 . . . . . 1065 ASN HB2 . 50594 1 622 . 1 . 1 85 85 ASN HB3 H 1 2.705 0.020 . 2 . . . . . 1065 ASN HB3 . 50594 1 623 . 1 . 1 85 85 ASN C C 13 177.409 0.3 . 1 . . . . . 1065 ASN C . 50594 1 624 . 1 . 1 85 85 ASN CA C 13 56.107 0.3 . 1 . . . . . 1065 ASN CA . 50594 1 625 . 1 . 1 85 85 ASN CB C 13 38.243 0.3 . 1 . . . . . 1065 ASN CB . 50594 1 626 . 1 . 1 85 85 ASN N N 15 116.920 0.3 . 1 . . . . . 1065 ASN N . 50594 1 627 . 1 . 1 86 86 ALA H H 1 7.881 0.020 . 1 . . . . . 1066 ALA H . 50594 1 628 . 1 . 1 86 86 ALA HA H 1 4.170 0.020 . 1 . . . . . 1066 ALA HA . 50594 1 629 . 1 . 1 86 86 ALA HB1 H 1 1.455 0.020 . 1 . . . . . 1066 ALA HB . 50594 1 630 . 1 . 1 86 86 ALA HB2 H 1 1.455 0.020 . 1 . . . . . 1066 ALA HB . 50594 1 631 . 1 . 1 86 86 ALA HB3 H 1 1.455 0.020 . 1 . . . . . 1066 ALA HB . 50594 1 632 . 1 . 1 86 86 ALA C C 13 180.433 0.3 . 1 . . . . . 1066 ALA C . 50594 1 633 . 1 . 1 86 86 ALA CA C 13 54.733 0.3 . 1 . . . . . 1066 ALA CA . 50594 1 634 . 1 . 1 86 86 ALA CB C 13 18.284 0.3 . 1 . . . . . 1066 ALA CB . 50594 1 635 . 1 . 1 86 86 ALA N N 15 121.961 0.3 . 1 . . . . . 1066 ALA N . 50594 1 636 . 1 . 1 87 87 GLN H H 1 8.383 0.020 . 1 . . . . . 1067 GLN H . 50594 1 637 . 1 . 1 87 87 GLN HA H 1 3.974 0.020 . 1 . . . . . 1067 GLN HA . 50594 1 638 . 1 . 1 87 87 GLN HB2 H 1 2.335 0.020 . 2 . . . . . 1067 GLN HB2 . 50594 1 639 . 1 . 1 87 87 GLN HB3 H 1 1.943 0.020 . 2 . . . . . 1067 GLN HB3 . 50594 1 640 . 1 . 1 87 87 GLN C C 13 178.535 0.3 . 1 . . . . . 1067 GLN C . 50594 1 641 . 1 . 1 87 87 GLN CA C 13 58.714 0.3 . 1 . . . . . 1067 GLN CA . 50594 1 642 . 1 . 1 87 87 GLN CB C 13 28.535 0.3 . 1 . . . . . 1067 GLN CB . 50594 1 643 . 1 . 1 87 87 GLN N N 15 118.444 0.3 . 1 . . . . . 1067 GLN N . 50594 1 644 . 1 . 1 88 88 LEU H H 1 7.928 0.020 . 1 . . . . . 1068 LEU H . 50594 1 645 . 1 . 1 88 88 LEU HA H 1 4.209 0.020 . 1 . . . . . 1068 LEU HA . 50594 1 646 . 1 . 1 88 88 LEU HB2 H 1 1.865 0.020 . 2 . . . . . 1068 LEU HB2 . 50594 1 647 . 1 . 1 88 88 LEU HB3 H 1 1.631 0.020 . 2 . . . . . 1068 LEU HB3 . 50594 1 648 . 1 . 1 88 88 LEU C C 13 178.814 0.3 . 1 . . . . . 1068 LEU C . 50594 1 649 . 1 . 1 88 88 LEU CA C 13 56.983 0.3 . 1 . . . . . 1068 LEU CA . 50594 1 650 . 1 . 1 88 88 LEU CB C 13 41.939 0.3 . 1 . . . . . 1068 LEU CB . 50594 1 651 . 1 . 1 88 88 LEU N N 15 119.851 0.3 . 1 . . . . . 1068 LEU N . 50594 1 652 . 1 . 1 89 89 LEU H H 1 7.654 0.020 . 1 . . . . . 1069 LEU H . 50594 1 653 . 1 . 1 89 89 LEU HA H 1 4.229 0.020 . 1 . . . . . 1069 LEU HA . 50594 1 654 . 1 . 1 89 89 LEU HB2 H 1 1.788 0.020 . 2 . . . . . 1069 LEU HB2 . 50594 1 655 . 1 . 1 89 89 LEU HB3 H 1 1.592 0.020 . 2 . . . . . 1069 LEU HB3 . 50594 1 656 . 1 . 1 89 89 LEU C C 13 178.253 0.3 . 1 . . . . . 1069 LEU C . 50594 1 657 . 1 . 1 89 89 LEU CA C 13 56.235 0.3 . 1 . . . . . 1069 LEU CA . 50594 1 658 . 1 . 1 89 89 LEU CB C 13 41.939 0.3 . 1 . . . . . 1069 LEU CB . 50594 1 659 . 1 . 1 89 89 LEU N N 15 119.030 0.3 . 1 . . . . . 1069 LEU N . 50594 1 660 . 1 . 1 90 90 GLN H H 1 7.803 0.020 . 1 . . . . . 1070 GLN H . 50594 1 661 . 1 . 1 90 90 GLN HA H 1 4.229 0.020 . 1 . . . . . 1070 GLN HA . 50594 1 662 . 1 . 1 90 90 GLN HB2 H 1 2.022 0.020 . 1 . . . . . 1070 GLN HB2 . 50594 1 663 . 1 . 1 90 90 GLN HB3 H 1 2.022 0.020 . 1 . . . . . 1070 GLN HB3 . 50594 1 664 . 1 . 1 90 90 GLN C C 13 176.214 0.3 . 1 . . . . . 1070 GLN C . 50594 1 665 . 1 . 1 90 90 GLN CA C 13 56.480 0.3 . 1 . . . . . 1070 GLN CA . 50594 1 666 . 1 . 1 90 90 GLN CB C 13 29.054 0.3 . 1 . . . . . 1070 GLN CB . 50594 1 667 . 1 . 1 90 90 GLN N N 15 118.327 0.3 . 1 . . . . . 1070 GLN N . 50594 1 668 . 1 . 1 91 91 PHE H H 1 7.983 0.020 . 1 . . . . . 1071 PHE H . 50594 1 669 . 1 . 1 91 91 PHE HA H 1 4.602 0.020 . 1 . . . . . 1071 PHE HA . 50594 1 670 . 1 . 1 91 91 PHE HB2 H 1 3.194 0.020 . 2 . . . . . 1071 PHE HB2 . 50594 1 671 . 1 . 1 91 91 PHE HB3 H 1 3.086 0.020 . 2 . . . . . 1071 PHE HB3 . 50594 1 672 . 1 . 1 91 91 PHE C C 13 175.721 0.3 . 1 . . . . . 1071 PHE C . 50594 1 673 . 1 . 1 91 91 PHE CA C 13 58.105 0.3 . 1 . . . . . 1071 PHE CA . 50594 1 674 . 1 . 1 91 91 PHE CB C 13 39.483 0.3 . 1 . . . . . 1071 PHE CB . 50594 1 675 . 1 . 1 91 91 PHE N N 15 120.085 0.3 . 1 . . . . . 1071 PHE N . 50594 1 676 . 1 . 1 92 92 ASP H H 1 8.233 0.020 . 1 . . . . . 1072 ASP H . 50594 1 677 . 1 . 1 92 92 ASP HA H 1 4.580 0.020 . 1 . . . . . 1072 ASP HA . 50594 1 678 . 1 . 1 92 92 ASP HB2 H 1 2.725 0.020 . 2 . . . . . 1072 ASP HB2 . 50594 1 679 . 1 . 1 92 92 ASP HB3 H 1 2.627 0.020 . 2 . . . . . 1072 ASP HB3 . 50594 1 680 . 1 . 1 92 92 ASP C C 13 176.293 0.3 . 1 . . . . . 1072 ASP C . 50594 1 681 . 1 . 1 92 92 ASP CA C 13 54.124 0.3 . 1 . . . . . 1072 ASP CA . 50594 1 682 . 1 . 1 92 92 ASP CB C 13 41.123 0.3 . 1 . . . . . 1072 ASP CB . 50594 1 683 . 1 . 1 92 92 ASP N N 15 122.078 0.3 . 1 . . . . . 1072 ASP N . 50594 1 684 . 1 . 1 93 93 ALA H H 1 8.280 0.020 . 1 . . . . . 1073 ALA H . 50594 1 685 . 1 . 1 93 93 ALA HA H 1 4.170 0.020 . 1 . . . . . 1073 ALA HA . 50594 1 686 . 1 . 1 93 93 ALA HB1 H 1 1.436 0.020 . 1 . . . . . 1073 ALA HB . 50594 1 687 . 1 . 1 93 93 ALA HB2 H 1 1.436 0.020 . 1 . . . . . 1073 ALA HB . 50594 1 688 . 1 . 1 93 93 ALA HB3 H 1 1.436 0.020 . 1 . . . . . 1073 ALA HB . 50594 1 689 . 1 . 1 93 93 ALA C C 13 178.603 0.3 . 1 . . . . . 1073 ALA C . 50594 1 690 . 1 . 1 93 93 ALA CA C 13 53.736 0.3 . 1 . . . . . 1073 ALA CA . 50594 1 691 . 1 . 1 93 93 ALA CB C 13 18.954 0.3 . 1 . . . . . 1073 ALA CB . 50594 1 692 . 1 . 1 93 93 ALA N N 15 125.126 0.3 . 1 . . . . . 1073 ALA N . 50594 1 693 . 1 . 1 94 94 ASP H H 1 8.366 0.020 . 1 . . . . . 1074 ASP H . 50594 1 694 . 1 . 1 94 94 ASP HA H 1 4.580 0.020 . 1 . . . . . 1074 ASP HA . 50594 1 695 . 1 . 1 94 94 ASP HB2 H 1 2.705 0.020 . 2 . . . . . 1074 ASP HB2 . 50594 1 696 . 1 . 1 94 94 ASP HB3 H 1 2.670 0.020 . 2 . . . . . 1074 ASP HB3 . 50594 1 697 . 1 . 1 94 94 ASP C C 13 177.061 0.3 . 1 . . . . . 1074 ASP C . 50594 1 698 . 1 . 1 94 94 ASP CA C 13 55.235 0.3 . 1 . . . . . 1074 ASP CA . 50594 1 699 . 1 . 1 94 94 ASP CB C 13 40.840 0.3 . 1 . . . . . 1074 ASP CB . 50594 1 700 . 1 . 1 94 94 ASP N N 15 118.444 0.3 . 1 . . . . . 1074 ASP N . 50594 1 701 . 1 . 1 95 95 SER H H 1 8.030 0.020 . 1 . . . . . 1075 SER H . 50594 1 702 . 1 . 1 95 95 SER HA H 1 4.365 0.020 . 1 . . . . . 1075 SER HA . 50594 1 703 . 1 . 1 95 95 SER HB2 H 1 3.896 0.020 . 1 . . . . . 1075 SER HB2 . 50594 1 704 . 1 . 1 95 95 SER HB3 H 1 3.896 0.020 . 1 . . . . . 1075 SER HB3 . 50594 1 705 . 1 . 1 95 95 SER C C 13 175.019 0.3 . 1 . . . . . 1075 SER C . 50594 1 706 . 1 . 1 95 95 SER CA C 13 59.226 0.3 . 1 . . . . . 1075 SER CA . 50594 1 707 . 1 . 1 95 95 SER CB C 13 63.557 0.3 . 1 . . . . . 1075 SER CB . 50594 1 708 . 1 . 1 95 95 SER N N 15 115.514 0.3 . 1 . . . . . 1075 SER N . 50594 1 709 . 1 . 1 96 96 LEU H H 1 8.069 0.020 . 1 . . . . . 1076 LEU H . 50594 1 710 . 1 . 1 96 96 LEU HA H 1 4.306 0.020 . 1 . . . . . 1076 LEU HA . 50594 1 711 . 1 . 1 96 96 LEU HB2 H 1 1.709 0.020 . 2 . . . . . 1076 LEU HB2 . 50594 1 712 . 1 . 1 96 96 LEU HB3 H 1 1.593 0.020 . 2 . . . . . 1076 LEU HB3 . 50594 1 713 . 1 . 1 96 96 LEU C C 13 177.621 0.3 . 1 . . . . . 1076 LEU C . 50594 1 714 . 1 . 1 96 96 LEU CA C 13 55.608 0.3 . 1 . . . . . 1076 LEU CA . 50594 1 715 . 1 . 1 96 96 LEU CB C 13 41.938 0.3 . 1 . . . . . 1076 LEU CB . 50594 1 716 . 1 . 1 96 96 LEU N N 15 123.016 0.3 . 1 . . . . . 1076 LEU N . 50594 1 717 . 1 . 1 97 97 GLN H H 1 8.132 0.020 . 1 . . . . . 1077 GLN H . 50594 1 718 . 1 . 1 97 97 GLN HA H 1 4.248 0.020 . 1 . . . . . 1077 GLN HA . 50594 1 719 . 1 . 1 97 97 GLN HB2 H 1 2.119 0.020 . 2 . . . . . 1077 GLN HB2 . 50594 1 720 . 1 . 1 97 97 GLN HB3 H 1 2.002 0.020 . 2 . . . . . 1077 GLN HB3 . 50594 1 721 . 1 . 1 97 97 GLN C C 13 176.073 0.3 . 1 . . . . . 1077 GLN C . 50594 1 722 . 1 . 1 97 97 GLN CA C 13 56.359 0.3 . 1 . . . . . 1077 GLN CA . 50594 1 723 . 1 . 1 97 97 GLN CB C 13 29.290 0.3 . 1 . . . . . 1077 GLN CB . 50594 1 724 . 1 . 1 97 97 GLN N N 15 119.499 0.3 . 1 . . . . . 1077 GLN N . 50594 1 725 . 1 . 1 98 98 ASP H H 1 8.273 0.020 . 1 . . . . . 1078 ASP H . 50594 1 726 . 1 . 1 98 98 ASP HA H 1 4.561 0.020 . 1 . . . . . 1078 ASP HA . 50594 1 727 . 1 . 1 98 98 ASP HB2 H 1 2.705 0.020 . 2 . . . . . 1078 ASP HB2 . 50594 1 728 . 1 . 1 98 98 ASP HB3 H 1 2.607 0.020 . 2 . . . . . 1078 ASP HB3 . 50594 1 729 . 1 . 1 98 98 ASP C C 13 176.776 0.3 . 1 . . . . . 1078 ASP C . 50594 1 730 . 1 . 1 98 98 ASP CA C 13 54.736 0.3 . 1 . . . . . 1078 ASP CA . 50594 1 731 . 1 . 1 98 98 ASP CB C 13 40.928 0.3 . 1 . . . . . 1078 ASP CB . 50594 1 732 . 1 . 1 98 98 ASP N N 15 121.023 0.3 . 1 . . . . . 1078 ASP N . 50594 1 733 . 1 . 1 99 99 ILE H H 1 7.850 0.020 . 1 . . . . . 1079 ILE H . 50594 1 734 . 1 . 1 99 99 ILE HA H 1 4.033 0.020 . 1 . . . . . 1079 ILE HA . 50594 1 735 . 1 . 1 99 99 ILE HB H 1 1.767 0.020 . 1 . . . . . 1079 ILE HB . 50594 1 736 . 1 . 1 99 99 ILE C C 13 176.425 0.3 . 1 . . . . . 1079 ILE C . 50594 1 737 . 1 . 1 99 99 ILE CA C 13 62.105 0.3 . 1 . . . . . 1079 ILE CA . 50594 1 738 . 1 . 1 99 99 ILE CB C 13 38.493 0.3 . 1 . . . . . 1079 ILE CB . 50594 1 739 . 1 . 1 99 99 ILE N N 15 119.616 0.3 . 1 . . . . . 1079 ILE N . 50594 1 740 . 1 . 1 100 100 TYR H H 1 8.147 0.020 . 1 . . . . . 1080 TYR H . 50594 1 741 . 1 . 1 100 100 TYR HA H 1 4.560 0.020 . 1 . . . . . 1080 TYR HA . 50594 1 742 . 1 . 1 100 100 TYR HB2 H 1 3.115 0.020 . 2 . . . . . 1080 TYR HB2 . 50594 1 743 . 1 . 1 100 100 TYR HB3 H 1 2.930 0.020 . 2 . . . . . 1080 TYR HB3 . 50594 1 744 . 1 . 1 100 100 TYR C C 13 175.991 0.3 . 1 . . . . . 1080 TYR C . 50594 1 745 . 1 . 1 100 100 TYR CA C 13 58.126 0.3 . 1 . . . . . 1080 TYR CA . 50594 1 746 . 1 . 1 100 100 TYR CB C 13 38.245 0.3 . 1 . . . . . 1080 TYR CB . 50594 1 747 . 1 . 1 100 100 TYR N N 15 122.547 0.3 . 1 . . . . . 1080 TYR N . 50594 1 748 . 1 . 1 101 101 LYS H H 1 7.905 0.020 . 1 . . . . . 1081 LYS H . 50594 1 749 . 1 . 1 101 101 LYS HA H 1 4.268 0.020 . 1 . . . . . 1081 LYS HA . 50594 1 750 . 1 . 1 101 101 LYS HB2 H 1 1.807 0.020 . 2 . . . . . 1081 LYS HB2 . 50594 1 751 . 1 . 1 101 101 LYS HB3 H 1 1.734 0.020 . 2 . . . . . 1081 LYS HB3 . 50594 1 752 . 1 . 1 101 101 LYS C C 13 176.214 0.3 . 1 . . . . . 1081 LYS C . 50594 1 753 . 1 . 1 101 101 LYS CA C 13 56.356 0.3 . 1 . . . . . 1081 LYS CA . 50594 1 754 . 1 . 1 101 101 LYS CB C 13 33.046 0.3 . 1 . . . . . 1081 LYS CB . 50594 1 755 . 1 . 1 101 101 LYS N N 15 122.898 0.3 . 1 . . . . . 1081 LYS N . 50594 1 756 . 1 . 1 102 102 SER H H 1 8.273 0.020 . 1 . . . . . 1082 SER H . 50594 1 757 . 1 . 1 102 102 SER HA H 1 4.385 0.020 . 1 . . . . . 1082 SER HA . 50594 1 758 . 1 . 1 102 102 SER HB2 H 1 3.896 0.020 . 1 . . . . . 1082 SER HB2 . 50594 1 759 . 1 . 1 102 102 SER HB3 H 1 3.896 0.020 . 1 . . . . . 1082 SER HB3 . 50594 1 760 . 1 . 1 102 102 SER C C 13 174.596 0.3 . 1 . . . . . 1082 SER C . 50594 1 761 . 1 . 1 102 102 SER CA C 13 58.362 0.3 . 1 . . . . . 1082 SER CA . 50594 1 762 . 1 . 1 102 102 SER CB C 13 63.691 0.3 . 1 . . . . . 1082 SER CB . 50594 1 763 . 1 . 1 102 102 SER N N 15 116.920 0.3 . 1 . . . . . 1082 SER N . 50594 1 764 . 1 . 1 103 103 MET H H 1 8.374 0.020 . 1 . . . . . 1083 MET H . 50594 1 765 . 1 . 1 103 103 MET HA H 1 4.522 0.020 . 1 . . . . . 1083 MET HA . 50594 1 766 . 1 . 1 103 103 MET HB2 H 1 2.159 0.020 . 2 . . . . . 1083 MET HB2 . 50594 1 767 . 1 . 1 103 103 MET HB3 H 1 2.002 0.020 . 2 . . . . . 1083 MET HB3 . 50594 1 768 . 1 . 1 103 103 MET C C 13 175.369 0.3 . 1 . . . . . 1083 MET C . 50594 1 769 . 1 . 1 103 103 MET CA C 13 55.466 0.3 . 1 . . . . . 1083 MET CA . 50594 1 770 . 1 . 1 103 103 MET CB C 13 32.910 0.3 . 1 . . . . . 1083 MET CB . 50594 1 771 . 1 . 1 103 103 MET N N 15 122.781 0.3 . 1 . . . . . 1083 MET N . 50594 1 772 . 1 . 1 104 104 GLU H H 1 7.944 0.020 . 1 . . . . . 1084 GLU H . 50594 1 773 . 1 . 1 104 104 GLU CA C 13 58.038 0.3 . 1 . . . . . 1084 GLU CA . 50594 1 774 . 1 . 1 104 104 GLU CB C 13 30.997 0.3 . 1 . . . . . 1084 GLU CB . 50594 1 775 . 1 . 1 104 104 GLU N N 15 126.649 0.3 . 1 . . . . . 1084 GLU N . 50594 1 stop_ save_