data_51092 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51092 _Entry.Title ; Assignment of BRCA1-A complex subunit RAP80 35-124 C70S, 97-103 poly A linker ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-20 _Entry.Accession_date 2021-09-20 _Entry.Last_release_date 2021-09-20 _Entry.Original_release_date 2021-09-20 _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 'Assignment of BRCA1-A complex subunit RAP80 35-124 C70S, 97-103 poly A linker.' _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 Stefan Gaussmann . . . 0000-0003-0225-5165 51092 2 Michael Sattler . . . 0000-0002-1594-0527 51092 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bavarian NMR Center, Department of Chemistry, Technical University of Munich, Lichtenberg Str. 4, 85748 Garching, Germany' . 51092 2 . 'Institute of Structural Biology, Helmholtz Zentrum Munchen, Ingolstadter Landstrasse 1, 85764 Neuherberg, Germany' . 51092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 51092 '15N chemical shifts' 83 51092 '1H chemical shifts' 83 51092 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 2 . . 2022-01-29 2021-09-20 update BMRB 'update entry citation' 51092 1 . . 2021-10-01 2021-09-20 original author 'original release' 51092 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID SP Q96RL1 . 51092 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51092 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34764289 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A modular toolbox to generate complex polymeric ubiquitin architectures using orthogonal sortase enzymes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6515 _Citation.Page_last 6515 _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 Maximilian Fottner . . . . 51092 1 2 Maria Weyh . . . . 51092 1 3 Stefan Gaussmann . . . . 51092 1 4 Dominic Schwarz . . . . 51092 1 5 Michael Sattler . . . . 51092 1 6 Kathrin Lang . . . . 51092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51092 _Assembly.ID 1 _Assembly.Name Rap80_34_124 _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 RAP80 1 $entity_1 . . yes native no no . . . 51092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51092 _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 ; PSSHHHHHHSSGRLEDAFIV ISDSDGEEPKEENGLQKTKT KQSNRAKSLAKRKIAQMTEE EQFALALKMSEQEAAAAAAA AEEEEELLRKAIAESLNSCR PS ; _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 35-124 _Entity.Mutation 'C70S; 97 to 103 poly A.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11234.39 _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 SP Q96RL1 . 'BRCA1-A complex subunit RAP80' . . . . . . . . . . . . . . 51092 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Involved in DNA damage repair at double-strand breaks (DSBs)' 51092 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 23 PRO . 51092 1 2 24 SER . 51092 1 3 25 SER . 51092 1 4 26 HIS . 51092 1 5 27 HIS . 51092 1 6 28 HIS . 51092 1 7 29 HIS . 51092 1 8 30 HIS . 51092 1 9 31 HIS . 51092 1 10 32 SER . 51092 1 11 33 SER . 51092 1 12 34 GLY . 51092 1 13 35 ARG . 51092 1 14 36 LEU . 51092 1 15 37 GLU . 51092 1 16 38 ASP . 51092 1 17 39 ALA . 51092 1 18 40 PHE . 51092 1 19 41 ILE . 51092 1 20 42 VAL . 51092 1 21 43 ILE . 51092 1 22 44 SER . 51092 1 23 45 ASP . 51092 1 24 46 SER . 51092 1 25 47 ASP . 51092 1 26 48 GLY . 51092 1 27 49 GLU . 51092 1 28 50 GLU . 51092 1 29 51 PRO . 51092 1 30 52 LYS . 51092 1 31 53 GLU . 51092 1 32 54 GLU . 51092 1 33 55 ASN . 51092 1 34 56 GLY . 51092 1 35 57 LEU . 51092 1 36 58 GLN . 51092 1 37 59 LYS . 51092 1 38 60 THR . 51092 1 39 61 LYS . 51092 1 40 62 THR . 51092 1 41 63 LYS . 51092 1 42 64 GLN . 51092 1 43 65 SER . 51092 1 44 66 ASN . 51092 1 45 67 ARG . 51092 1 46 68 ALA . 51092 1 47 69 LYS . 51092 1 48 70 SER . 51092 1 49 71 LEU . 51092 1 50 72 ALA . 51092 1 51 73 LYS . 51092 1 52 74 ARG . 51092 1 53 75 LYS . 51092 1 54 76 ILE . 51092 1 55 77 ALA . 51092 1 56 78 GLN . 51092 1 57 79 MET . 51092 1 58 80 THR . 51092 1 59 81 GLU . 51092 1 60 82 GLU . 51092 1 61 83 GLU . 51092 1 62 84 GLN . 51092 1 63 85 PHE . 51092 1 64 86 ALA . 51092 1 65 87 LEU . 51092 1 66 88 ALA . 51092 1 67 89 LEU . 51092 1 68 90 LYS . 51092 1 69 91 MET . 51092 1 70 92 SER . 51092 1 71 93 GLU . 51092 1 72 94 GLN . 51092 1 73 95 GLU . 51092 1 74 96 ALA . 51092 1 75 97 ALA . 51092 1 76 98 ALA . 51092 1 77 99 ALA . 51092 1 78 100 ALA . 51092 1 79 101 ALA . 51092 1 80 102 ALA . 51092 1 81 103 ALA . 51092 1 82 104 GLU . 51092 1 83 105 GLU . 51092 1 84 106 GLU . 51092 1 85 107 GLU . 51092 1 86 108 GLU . 51092 1 87 109 LEU . 51092 1 88 110 LEU . 51092 1 89 111 ARG . 51092 1 90 112 LYS . 51092 1 91 113 ALA . 51092 1 92 114 ILE . 51092 1 93 115 ALA . 51092 1 94 116 GLU . 51092 1 95 117 SER . 51092 1 96 118 LEU . 51092 1 97 119 ASN . 51092 1 98 120 SER . 51092 1 99 121 CYS . 51092 1 100 122 ARG . 51092 1 101 123 PRO . 51092 1 102 124 SER . 51092 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 . PRO 1 1 51092 1 . SER 2 2 51092 1 . SER 3 3 51092 1 . HIS 4 4 51092 1 . HIS 5 5 51092 1 . HIS 6 6 51092 1 . HIS 7 7 51092 1 . HIS 8 8 51092 1 . HIS 9 9 51092 1 . SER 10 10 51092 1 . SER 11 11 51092 1 . GLY 12 12 51092 1 . ARG 13 13 51092 1 . LEU 14 14 51092 1 . GLU 15 15 51092 1 . ASP 16 16 51092 1 . ALA 17 17 51092 1 . PHE 18 18 51092 1 . ILE 19 19 51092 1 . VAL 20 20 51092 1 . ILE 21 21 51092 1 . SER 22 22 51092 1 . ASP 23 23 51092 1 . SER 24 24 51092 1 . ASP 25 25 51092 1 . GLY 26 26 51092 1 . GLU 27 27 51092 1 . GLU 28 28 51092 1 . PRO 29 29 51092 1 . LYS 30 30 51092 1 . GLU 31 31 51092 1 . GLU 32 32 51092 1 . ASN 33 33 51092 1 . GLY 34 34 51092 1 . LEU 35 35 51092 1 . GLN 36 36 51092 1 . LYS 37 37 51092 1 . THR 38 38 51092 1 . LYS 39 39 51092 1 . THR 40 40 51092 1 . LYS 41 41 51092 1 . GLN 42 42 51092 1 . SER 43 43 51092 1 . ASN 44 44 51092 1 . ARG 45 45 51092 1 . ALA 46 46 51092 1 . LYS 47 47 51092 1 . SER 48 48 51092 1 . LEU 49 49 51092 1 . ALA 50 50 51092 1 . LYS 51 51 51092 1 . ARG 52 52 51092 1 . LYS 53 53 51092 1 . ILE 54 54 51092 1 . ALA 55 55 51092 1 . GLN 56 56 51092 1 . MET 57 57 51092 1 . THR 58 58 51092 1 . GLU 59 59 51092 1 . GLU 60 60 51092 1 . GLU 61 61 51092 1 . GLN 62 62 51092 1 . PHE 63 63 51092 1 . ALA 64 64 51092 1 . LEU 65 65 51092 1 . ALA 66 66 51092 1 . LEU 67 67 51092 1 . LYS 68 68 51092 1 . MET 69 69 51092 1 . SER 70 70 51092 1 . GLU 71 71 51092 1 . GLN 72 72 51092 1 . GLU 73 73 51092 1 . ALA 74 74 51092 1 . ALA 75 75 51092 1 . ALA 76 76 51092 1 . ALA 77 77 51092 1 . ALA 78 78 51092 1 . ALA 79 79 51092 1 . ALA 80 80 51092 1 . ALA 81 81 51092 1 . GLU 82 82 51092 1 . GLU 83 83 51092 1 . GLU 84 84 51092 1 . GLU 85 85 51092 1 . GLU 86 86 51092 1 . LEU 87 87 51092 1 . LEU 88 88 51092 1 . ARG 89 89 51092 1 . LYS 90 90 51092 1 . ALA 91 91 51092 1 . ILE 92 92 51092 1 . ALA 93 93 51092 1 . GLU 94 94 51092 1 . SER 95 95 51092 1 . LEU 96 96 51092 1 . ASN 97 97 51092 1 . SER 98 98 51092 1 . CYS 99 99 51092 1 . ARG 100 100 51092 1 . PRO 101 101 51092 1 . SER 102 102 51092 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 51092 _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 . . . . . . . . . . . . . 51092 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 51092 _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 'Rosetta 2' DE3 . plasmid . . pET-17b . . . 51092 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51092 _Sample.ID 1 _Sample.Name 'Rap80 35-124, C70S, polyA' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'BRCA1-A complex subunit RAP80' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 180 . . uM . . . . 51092 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51092 1 3 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51092 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51092 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51092 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 51092 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard 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' 100 . mM 51092 1 pH 6.8 . pH 51092 1 pressure 1 . atm 51092 1 temperature 298 . K 51092 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51092 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pl7' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51092 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51092 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version Linux64:20210129 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51092 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51092 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51092 3 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 51092 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII 900MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51092 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51092 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51092 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51092 1 4 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51092 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51092 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 51092 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Water and temperature' _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 protons . . . . ppm 4.712 internal indirect . . . . . . 51092 1 H 1 water protons . . . . ppm 4.712 internal direct 1 . . . . . 51092 1 N 15 water protons . . . . ppm 4.712 internal indirect . . . . . . 51092 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 51092 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HNCaCbCx _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 2 '2D 1H-15N HSQC' . . . 51092 1 3 '3D HNCACB' . . . 51092 1 4 '3D H(CCO)NH' . . . 51092 1 5 '3D HN(CA)CO' . . . 51092 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 3 $software_3 . . 51092 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 11 11 SER C C 13 174.998 0.000 . 1 . . . . . 33 SER C . 51092 1 2 . 1 . 1 11 11 SER CA C 13 58.727 0.000 . 1 . . . . . 33 SER CA . 51092 1 3 . 1 . 1 11 11 SER CB C 13 63.925 0.000 . 1 . . . . . 33 SER CB . 51092 1 4 . 1 . 1 12 12 GLY H H 1 8.310 0.004 . 1 . . . . . 34 GLY H . 51092 1 5 . 1 . 1 12 12 GLY C C 13 173.822 0.007 . 1 . . . . . 34 GLY C . 51092 1 6 . 1 . 1 12 12 GLY CA C 13 45.392 0.053 . 1 . . . . . 34 GLY CA . 51092 1 7 . 1 . 1 12 12 GLY N N 15 110.529 0.029 . 1 . . . . . 34 GLY N . 51092 1 8 . 1 . 1 13 13 ARG H H 1 8.072 0.002 . 1 . . . . . 35 ARG H . 51092 1 9 . 1 . 1 13 13 ARG C C 13 176.500 0.003 . 1 . . . . . 35 ARG C . 51092 1 10 . 1 . 1 13 13 ARG CA C 13 55.950 0.003 . 1 . . . . . 35 ARG CA . 51092 1 11 . 1 . 1 13 13 ARG CB C 13 30.946 0.000 . 1 . . . . . 35 ARG CB . 51092 1 12 . 1 . 1 13 13 ARG CG C 13 27.135 0.000 . 1 . . . . . 35 ARG CG . 51092 1 13 . 1 . 1 13 13 ARG CD C 13 43.395 0.000 . 1 . . . . . 35 ARG CD . 51092 1 14 . 1 . 1 13 13 ARG N N 15 120.448 0.006 . 1 . . . . . 35 ARG N . 51092 1 15 . 1 . 1 14 14 LEU H H 1 8.371 0.002 . 1 . . . . . 36 LEU H . 51092 1 16 . 1 . 1 14 14 LEU C C 13 177.700 0.001 . 1 . . . . . 36 LEU C . 51092 1 17 . 1 . 1 14 14 LEU CA C 13 55.870 0.011 . 1 . . . . . 36 LEU CA . 51092 1 18 . 1 . 1 14 14 LEU CB C 13 42.090 0.005 . 1 . . . . . 36 LEU CB . 51092 1 19 . 1 . 1 14 14 LEU CG C 13 27.129 0.000 . 1 . . . . . 36 LEU CG . 51092 1 20 . 1 . 1 14 14 LEU N N 15 124.436 0.003 . 1 . . . . . 36 LEU N . 51092 1 21 . 1 . 1 15 15 GLU H H 1 8.555 0.002 . 1 . . . . . 37 GLU H . 51092 1 22 . 1 . 1 15 15 GLU C C 13 176.375 0.005 . 1 . . . . . 37 GLU C . 51092 1 23 . 1 . 1 15 15 GLU CA C 13 57.187 0.001 . 1 . . . . . 37 GLU CA . 51092 1 24 . 1 . 1 15 15 GLU CB C 13 29.978 0.042 . 1 . . . . . 37 GLU CB . 51092 1 25 . 1 . 1 15 15 GLU CG C 13 36.379 0.000 . 1 . . . . . 37 GLU CG . 51092 1 26 . 1 . 1 15 15 GLU N N 15 120.460 0.003 . 1 . . . . . 37 GLU N . 51092 1 27 . 1 . 1 16 16 ASP H H 1 8.031 0.001 . 1 . . . . . 38 ASP H . 51092 1 28 . 1 . 1 16 16 ASP C C 13 175.976 0.002 . 1 . . . . . 38 ASP C . 51092 1 29 . 1 . 1 16 16 ASP CA C 13 54.716 0.000 . 1 . . . . . 38 ASP CA . 51092 1 30 . 1 . 1 16 16 ASP CB C 13 41.150 0.003 . 1 . . . . . 38 ASP CB . 51092 1 31 . 1 . 1 16 16 ASP N N 15 120.627 0.008 . 1 . . . . . 38 ASP N . 51092 1 32 . 1 . 1 17 17 ALA H H 1 7.918 0.000 . 1 . . . . . 39 ALA H . 51092 1 33 . 1 . 1 17 17 ALA C C 13 177.214 0.000 . 1 . . . . . 39 ALA C . 51092 1 34 . 1 . 1 17 17 ALA CA C 13 52.695 0.003 . 1 . . . . . 39 ALA CA . 51092 1 35 . 1 . 1 17 17 ALA CB C 13 19.227 0.002 . 1 . . . . . 39 ALA CB . 51092 1 36 . 1 . 1 17 17 ALA N N 15 123.086 0.004 . 1 . . . . . 39 ALA N . 51092 1 37 . 1 . 1 18 18 PHE H H 1 7.985 0.000 . 1 . . . . . 40 PHE H . 51092 1 38 . 1 . 1 18 18 PHE C C 13 175.281 0.003 . 1 . . . . . 40 PHE C . 51092 1 39 . 1 . 1 18 18 PHE CA C 13 57.499 0.001 . 1 . . . . . 40 PHE CA . 51092 1 40 . 1 . 1 18 18 PHE CB C 13 39.466 0.018 . 1 . . . . . 40 PHE CB . 51092 1 41 . 1 . 1 18 18 PHE N N 15 118.459 0.008 . 1 . . . . . 40 PHE N . 51092 1 42 . 1 . 1 19 19 ILE H H 1 7.797 0.000 . 1 . . . . . 41 ILE H . 51092 1 43 . 1 . 1 19 19 ILE C C 13 175.405 0.019 . 1 . . . . . 41 ILE C . 51092 1 44 . 1 . 1 19 19 ILE CA C 13 60.921 0.003 . 1 . . . . . 41 ILE CA . 51092 1 45 . 1 . 1 19 19 ILE CB C 13 38.960 0.039 . 1 . . . . . 41 ILE CB . 51092 1 46 . 1 . 1 19 19 ILE CG1 C 13 27.393 0.000 . 1 . . . . . 41 ILE CG1 . 51092 1 47 . 1 . 1 19 19 ILE CG2 C 13 17.454 0.000 . 1 . . . . . 41 ILE CG2 . 51092 1 48 . 1 . 1 19 19 ILE CD1 C 13 12.970 0.000 . 1 . . . . . 41 ILE CD1 . 51092 1 49 . 1 . 1 19 19 ILE N N 15 122.617 0.006 . 1 . . . . . 41 ILE N . 51092 1 50 . 1 . 1 20 20 VAL H H 1 8.143 0.002 . 1 . . . . . 42 VAL H . 51092 1 51 . 1 . 1 20 20 VAL C C 13 175.858 0.004 . 1 . . . . . 42 VAL C . 51092 1 52 . 1 . 1 20 20 VAL CA C 13 62.263 0.002 . 1 . . . . . 42 VAL CA . 51092 1 53 . 1 . 1 20 20 VAL CB C 13 32.763 0.001 . 1 . . . . . 42 VAL CB . 51092 1 54 . 1 . 1 20 20 VAL CG1 C 13 21.100 0.000 . 1 . . . . . 42 VAL CG1 . 51092 1 55 . 1 . 1 20 20 VAL CG2 C 13 21.100 0.000 . 1 . . . . . 42 VAL CG2 . 51092 1 56 . 1 . 1 20 20 VAL N N 15 125.516 0.010 . 1 . . . . . 42 VAL N . 51092 1 57 . 1 . 1 21 21 ILE H H 1 8.274 0.002 . 1 . . . . . 43 ILE H . 51092 1 58 . 1 . 1 21 21 ILE C C 13 176.046 0.016 . 1 . . . . . 43 ILE C . 51092 1 59 . 1 . 1 21 21 ILE CA C 13 60.835 0.002 . 1 . . . . . 43 ILE CA . 51092 1 60 . 1 . 1 21 21 ILE CB C 13 38.608 0.000 . 1 . . . . . 43 ILE CB . 51092 1 61 . 1 . 1 21 21 ILE CG1 C 13 27.250 0.000 . 1 . . . . . 43 ILE CG1 . 51092 1 62 . 1 . 1 21 21 ILE CG2 C 13 17.582 0.000 . 1 . . . . . 43 ILE CG2 . 51092 1 63 . 1 . 1 21 21 ILE CD1 C 13 12.760 0.000 . 1 . . . . . 43 ILE CD1 . 51092 1 64 . 1 . 1 21 21 ILE N N 15 126.343 0.005 . 1 . . . . . 43 ILE N . 51092 1 65 . 1 . 1 22 22 SER H H 1 8.372 0.002 . 1 . . . . . 44 SER H . 51092 1 66 . 1 . 1 22 22 SER C C 13 174.221 0.005 . 1 . . . . . 44 SER C . 51092 1 67 . 1 . 1 22 22 SER CA C 13 58.033 0.007 . 1 . . . . . 44 SER CA . 51092 1 68 . 1 . 1 22 22 SER CB C 13 64.144 0.003 . 1 . . . . . 44 SER CB . 51092 1 69 . 1 . 1 22 22 SER N N 15 120.487 0.008 . 1 . . . . . 44 SER N . 51092 1 70 . 1 . 1 23 23 ASP H H 1 8.373 0.000 . 1 . . . . . 45 ASP H . 51092 1 71 . 1 . 1 23 23 ASP C C 13 176.357 0.000 . 1 . . . . . 45 ASP C . 51092 1 72 . 1 . 1 23 23 ASP CA C 13 54.577 0.007 . 1 . . . . . 45 ASP CA . 51092 1 73 . 1 . 1 23 23 ASP CB C 13 41.233 0.002 . 1 . . . . . 45 ASP CB . 51092 1 74 . 1 . 1 23 23 ASP N N 15 123.134 0.004 . 1 . . . . . 45 ASP N . 51092 1 75 . 1 . 1 24 24 SER H H 1 8.200 0.000 . 1 . . . . . 46 SER H . 51092 1 76 . 1 . 1 24 24 SER C C 13 174.505 0.006 . 1 . . . . . 46 SER C . 51092 1 77 . 1 . 1 24 24 SER CA C 13 58.514 0.003 . 1 . . . . . 46 SER CA . 51092 1 78 . 1 . 1 24 24 SER CB C 13 63.939 0.001 . 1 . . . . . 46 SER CB . 51092 1 79 . 1 . 1 24 24 SER N N 15 115.473 0.001 . 1 . . . . . 46 SER N . 51092 1 80 . 1 . 1 25 25 ASP H H 1 8.296 0.000 . 1 . . . . . 47 ASP H . 51092 1 81 . 1 . 1 25 25 ASP C C 13 176.690 0.000 . 1 . . . . . 47 ASP C . 51092 1 82 . 1 . 1 25 25 ASP CA C 13 54.772 0.003 . 1 . . . . . 47 ASP CA . 51092 1 83 . 1 . 1 25 25 ASP CB C 13 41.277 0.001 . 1 . . . . . 47 ASP CB . 51092 1 84 . 1 . 1 25 25 ASP N N 15 122.481 0.005 . 1 . . . . . 47 ASP N . 51092 1 85 . 1 . 1 26 26 GLY H H 1 8.206 0.000 . 1 . . . . . 48 GLY H . 51092 1 86 . 1 . 1 26 26 GLY C C 13 174.041 0.003 . 1 . . . . . 48 GLY C . 51092 1 87 . 1 . 1 26 26 GLY CA C 13 45.392 0.002 . 1 . . . . . 48 GLY CA . 51092 1 88 . 1 . 1 26 26 GLY N N 15 108.837 0.005 . 1 . . . . . 48 GLY N . 51092 1 89 . 1 . 1 27 27 GLU H H 1 8.119 0.001 . 1 . . . . . 49 GLU H . 51092 1 90 . 1 . 1 27 27 GLU C C 13 176.340 0.002 . 1 . . . . . 49 GLU C . 51092 1 91 . 1 . 1 27 27 GLU CA C 13 56.126 0.005 . 1 . . . . . 49 GLU CA . 51092 1 92 . 1 . 1 27 27 GLU CB C 13 30.677 0.002 . 1 . . . . . 49 GLU CB . 51092 1 93 . 1 . 1 27 27 GLU CG C 13 36.310 0.000 . 1 . . . . . 49 GLU CG . 51092 1 94 . 1 . 1 27 27 GLU N N 15 120.194 0.004 . 1 . . . . . 49 GLU N . 51092 1 95 . 1 . 1 28 28 GLU H H 1 8.412 0.002 . 1 . . . . . 50 GLU H . 51092 1 96 . 1 . 1 28 28 GLU C C 13 174.449 0.000 . 1 . . . . . 50 GLU C . 51092 1 97 . 1 . 1 28 28 GLU CA C 13 54.548 0.000 . 1 . . . . . 50 GLU CA . 51092 1 98 . 1 . 1 28 28 GLU CB C 13 29.676 0.000 . 1 . . . . . 50 GLU CB . 51092 1 99 . 1 . 1 28 28 GLU N N 15 123.609 0.004 . 1 . . . . . 50 GLU N . 51092 1 100 . 1 . 1 29 29 PRO C C 13 176.819 0.000 . 1 . . . . . 51 PRO C . 51092 1 101 . 1 . 1 29 29 PRO CA C 13 63.216 0.000 . 1 . . . . . 51 PRO CA . 51092 1 102 . 1 . 1 29 29 PRO CB C 13 32.118 0.000 . 1 . . . . . 51 PRO CB . 51092 1 103 . 1 . 1 29 29 PRO CG C 13 27.559 0.000 . 1 . . . . . 51 PRO CG . 51092 1 104 . 1 . 1 29 29 PRO CD C 13 50.713 0.000 . 1 . . . . . 51 PRO CD . 51092 1 105 . 1 . 1 30 30 LYS H H 1 8.393 0.002 . 1 . . . . . 52 LYS H . 51092 1 106 . 1 . 1 30 30 LYS C C 13 176.637 0.003 . 1 . . . . . 52 LYS C . 51092 1 107 . 1 . 1 30 30 LYS CA C 13 56.072 0.004 . 1 . . . . . 52 LYS CA . 51092 1 108 . 1 . 1 30 30 LYS CB C 13 33.369 0.000 . 1 . . . . . 52 LYS CB . 51092 1 109 . 1 . 1 30 30 LYS CG C 13 24.745 0.000 . 1 . . . . . 52 LYS CG . 51092 1 110 . 1 . 1 30 30 LYS CD C 13 29.026 0.000 . 1 . . . . . 52 LYS CD . 51092 1 111 . 1 . 1 30 30 LYS CE C 13 42.302 0.000 . 1 . . . . . 52 LYS CE . 51092 1 112 . 1 . 1 30 30 LYS N N 15 122.065 0.008 . 1 . . . . . 52 LYS N . 51092 1 113 . 1 . 1 31 31 GLU H H 1 8.389 0.003 . 1 . . . . . 53 GLU H . 51092 1 114 . 1 . 1 31 31 GLU C C 13 176.589 0.000 . 1 . . . . . 53 GLU C . 51092 1 115 . 1 . 1 31 31 GLU CA C 13 56.330 0.007 . 1 . . . . . 53 GLU CA . 51092 1 116 . 1 . 1 31 31 GLU CB C 13 30.469 0.008 . 1 . . . . . 53 GLU CB . 51092 1 117 . 1 . 1 31 31 GLU CG C 13 36.337 0.000 . 1 . . . . . 53 GLU CG . 51092 1 118 . 1 . 1 31 31 GLU N N 15 121.937 0.005 . 1 . . . . . 53 GLU N . 51092 1 119 . 1 . 1 32 32 GLU H H 1 8.522 0.001 . 1 . . . . . 54 GLU H . 51092 1 120 . 1 . 1 32 32 GLU C C 13 176.357 0.000 . 1 . . . . . 54 GLU C . 51092 1 121 . 1 . 1 32 32 GLU CA C 13 56.763 0.000 . 1 . . . . . 54 GLU CA . 51092 1 122 . 1 . 1 32 32 GLU CB C 13 30.282 0.023 . 1 . . . . . 54 GLU CB . 51092 1 123 . 1 . 1 32 32 GLU CG C 13 36.287 0.000 . 1 . . . . . 54 GLU CG . 51092 1 124 . 1 . 1 32 32 GLU N N 15 122.381 0.003 . 1 . . . . . 54 GLU N . 51092 1 125 . 1 . 1 33 33 ASN H H 1 8.430 0.002 . 1 . . . . . 55 ASN H . 51092 1 126 . 1 . 1 33 33 ASN C C 13 175.850 0.009 . 1 . . . . . 55 ASN C . 51092 1 127 . 1 . 1 33 33 ASN CA C 13 53.528 0.015 . 1 . . . . . 55 ASN CA . 51092 1 128 . 1 . 1 33 33 ASN CB C 13 38.893 0.008 . 1 . . . . . 55 ASN CB . 51092 1 129 . 1 . 1 33 33 ASN N N 15 119.529 0.019 . 1 . . . . . 55 ASN N . 51092 1 130 . 1 . 1 34 34 GLY H H 1 8.359 0.002 . 1 . . . . . 56 GLY H . 51092 1 131 . 1 . 1 34 34 GLY C C 13 174.449 0.003 . 1 . . . . . 56 GLY C . 51092 1 132 . 1 . 1 34 34 GLY CA C 13 45.763 0.013 . 1 . . . . . 56 GLY CA . 51092 1 133 . 1 . 1 34 34 GLY N N 15 108.849 0.003 . 1 . . . . . 56 GLY N . 51092 1 134 . 1 . 1 35 35 LEU H H 1 7.984 0.000 . 1 . . . . . 57 LEU H . 51092 1 135 . 1 . 1 35 35 LEU C C 13 177.620 0.006 . 1 . . . . . 57 LEU C . 51092 1 136 . 1 . 1 35 35 LEU CA C 13 55.481 0.008 . 1 . . . . . 57 LEU CA . 51092 1 137 . 1 . 1 35 35 LEU CB C 13 42.254 0.001 . 1 . . . . . 57 LEU CB . 51092 1 138 . 1 . 1 35 35 LEU CG C 13 27.109 0.000 . 1 . . . . . 57 LEU CG . 51092 1 139 . 1 . 1 35 35 LEU N N 15 121.221 0.004 . 1 . . . . . 57 LEU N . 51092 1 140 . 1 . 1 36 36 GLN H H 1 8.279 0.002 . 1 . . . . . 58 GLN H . 51092 1 141 . 1 . 1 36 36 GLN C C 13 176.281 0.009 . 1 . . . . . 58 GLN C . 51092 1 142 . 1 . 1 36 36 GLN CA C 13 56.189 0.008 . 1 . . . . . 58 GLN CA . 51092 1 143 . 1 . 1 36 36 GLN CB C 13 29.101 0.009 . 1 . . . . . 58 GLN CB . 51092 1 144 . 1 . 1 36 36 GLN CG C 13 33.911 0.000 . 1 . . . . . 58 GLN CG . 51092 1 145 . 1 . 1 36 36 GLN N N 15 120.255 0.007 . 1 . . . . . 58 GLN N . 51092 1 146 . 1 . 1 37 37 LYS H H 1 8.272 0.003 . 1 . . . . . 59 LYS H . 51092 1 147 . 1 . 1 37 37 LYS C C 13 176.936 0.008 . 1 . . . . . 59 LYS C . 51092 1 148 . 1 . 1 37 37 LYS CA C 13 56.803 0.002 . 1 . . . . . 59 LYS CA . 51092 1 149 . 1 . 1 37 37 LYS CB C 13 32.880 0.051 . 1 . . . . . 59 LYS CB . 51092 1 150 . 1 . 1 37 37 LYS CG C 13 24.951 0.000 . 1 . . . . . 59 LYS CG . 51092 1 151 . 1 . 1 37 37 LYS CD C 13 29.193 0.000 . 1 . . . . . 59 LYS CD . 51092 1 152 . 1 . 1 37 37 LYS CE C 13 42.157 0.000 . 1 . . . . . 59 LYS CE . 51092 1 153 . 1 . 1 37 37 LYS N N 15 122.173 0.014 . 1 . . . . . 59 LYS N . 51092 1 154 . 1 . 1 38 38 THR H H 1 8.037 0.005 . 1 . . . . . 60 THR H . 51092 1 155 . 1 . 1 38 38 THR C C 13 174.591 0.010 . 1 . . . . . 60 THR C . 51092 1 156 . 1 . 1 38 38 THR CA C 13 62.227 0.031 . 1 . . . . . 60 THR CA . 51092 1 157 . 1 . 1 38 38 THR CB C 13 69.807 0.008 . 1 . . . . . 60 THR CB . 51092 1 158 . 1 . 1 38 38 THR CG2 C 13 21.779 0.000 . 1 . . . . . 60 THR CG2 . 51092 1 159 . 1 . 1 38 38 THR N N 15 114.827 0.025 . 1 . . . . . 60 THR N . 51092 1 160 . 1 . 1 39 39 LYS H H 1 8.309 0.002 . 1 . . . . . 61 LYS H . 51092 1 161 . 1 . 1 39 39 LYS C C 13 176.810 0.046 . 1 . . . . . 61 LYS C . 51092 1 162 . 1 . 1 39 39 LYS CA C 13 56.676 0.025 . 1 . . . . . 61 LYS CA . 51092 1 163 . 1 . 1 39 39 LYS CB C 13 32.977 0.052 . 1 . . . . . 61 LYS CB . 51092 1 164 . 1 . 1 39 39 LYS CG C 13 24.924 0.000 . 1 . . . . . 61 LYS CG . 51092 1 165 . 1 . 1 39 39 LYS CD C 13 29.206 0.000 . 1 . . . . . 61 LYS CD . 51092 1 166 . 1 . 1 39 39 LYS N N 15 123.680 0.013 . 1 . . . . . 61 LYS N . 51092 1 167 . 1 . 1 40 40 THR H H 1 8.067 0.002 . 1 . . . . . 62 THR H . 51092 1 168 . 1 . 1 40 40 THR C C 13 174.544 0.000 . 1 . . . . . 62 THR C . 51092 1 169 . 1 . 1 40 40 THR CA C 13 62.189 0.000 . 1 . . . . . 62 THR CA . 51092 1 170 . 1 . 1 40 40 THR CB C 13 69.944 0.000 . 1 . . . . . 62 THR CB . 51092 1 171 . 1 . 1 40 40 THR N N 15 115.423 0.013 . 1 . . . . . 62 THR N . 51092 1 172 . 1 . 1 45 45 ARG C C 13 176.476 0.000 . 1 . . . . . 67 ARG C . 51092 1 173 . 1 . 1 45 45 ARG CA C 13 56.885 0.000 . 1 . . . . . 67 ARG CA . 51092 1 174 . 1 . 1 45 45 ARG CB C 13 30.615 0.000 . 1 . . . . . 67 ARG CB . 51092 1 175 . 1 . 1 45 45 ARG CG C 13 27.213 0.000 . 1 . . . . . 67 ARG CG . 51092 1 176 . 1 . 1 45 45 ARG CD C 13 43.416 0.000 . 1 . . . . . 67 ARG CD . 51092 1 177 . 1 . 1 46 46 ALA H H 1 8.166 0.002 . 1 . . . . . 68 ALA H . 51092 1 178 . 1 . 1 46 46 ALA C C 13 178.399 0.000 . 1 . . . . . 68 ALA C . 51092 1 179 . 1 . 1 46 46 ALA CA C 13 53.259 0.032 . 1 . . . . . 68 ALA CA . 51092 1 180 . 1 . 1 46 46 ALA CB C 13 19.008 0.040 . 1 . . . . . 68 ALA CB . 51092 1 181 . 1 . 1 46 46 ALA N N 15 124.204 0.009 . 1 . . . . . 68 ALA N . 51092 1 182 . 1 . 1 47 47 LYS H H 1 8.149 0.002 . 1 . . . . . 69 LYS H . 51092 1 183 . 1 . 1 47 47 LYS C C 13 177.178 0.009 . 1 . . . . . 69 LYS C . 51092 1 184 . 1 . 1 47 47 LYS CA C 13 57.147 0.019 . 1 . . . . . 69 LYS CA . 51092 1 185 . 1 . 1 47 47 LYS CB C 13 32.985 0.028 . 1 . . . . . 69 LYS CB . 51092 1 186 . 1 . 1 47 47 LYS CG C 13 25.047 0.000 . 1 . . . . . 69 LYS CG . 51092 1 187 . 1 . 1 47 47 LYS N N 15 119.984 0.012 . 1 . . . . . 69 LYS N . 51092 1 188 . 1 . 1 48 48 SER H H 1 8.110 0.004 . 1 . . . . . 70 SER H . 51092 1 189 . 1 . 1 48 48 SER C C 13 175.041 0.012 . 1 . . . . . 70 SER C . 51092 1 190 . 1 . 1 48 48 SER CA C 13 58.851 0.010 . 1 . . . . . 70 SER CA . 51092 1 191 . 1 . 1 48 48 SER CB C 13 63.663 0.015 . 1 . . . . . 70 SER CB . 51092 1 192 . 1 . 1 48 48 SER N N 15 116.127 0.010 . 1 . . . . . 70 SER N . 51092 1 193 . 1 . 1 49 49 LEU H H 1 8.159 0.002 . 1 . . . . . 71 LEU H . 51092 1 194 . 1 . 1 49 49 LEU C C 13 177.444 0.005 . 1 . . . . . 71 LEU C . 51092 1 195 . 1 . 1 49 49 LEU CA C 13 55.653 0.008 . 1 . . . . . 71 LEU CA . 51092 1 196 . 1 . 1 49 49 LEU CB C 13 42.283 0.038 . 1 . . . . . 71 LEU CB . 51092 1 197 . 1 . 1 49 49 LEU CG C 13 27.118 0.000 . 1 . . . . . 71 LEU CG . 51092 1 198 . 1 . 1 49 49 LEU N N 15 124.012 0.007 . 1 . . . . . 71 LEU N . 51092 1 199 . 1 . 1 50 50 ALA H H 1 8.029 0.002 . 1 . . . . . 72 ALA H . 51092 1 200 . 1 . 1 50 50 ALA C C 13 177.994 0.006 . 1 . . . . . 72 ALA C . 51092 1 201 . 1 . 1 50 50 ALA CA C 13 53.011 0.040 . 1 . . . . . 72 ALA CA . 51092 1 202 . 1 . 1 50 50 ALA CB C 13 19.065 0.038 . 1 . . . . . 72 ALA CB . 51092 1 203 . 1 . 1 50 50 ALA N N 15 123.722 0.009 . 1 . . . . . 72 ALA N . 51092 1 204 . 1 . 1 51 51 LYS H H 1 8.056 0.002 . 1 . . . . . 73 LYS H . 51092 1 205 . 1 . 1 51 51 LYS C C 13 176.909 0.000 . 1 . . . . . 73 LYS C . 51092 1 206 . 1 . 1 51 51 LYS CA C 13 56.752 0.021 . 1 . . . . . 73 LYS CA . 51092 1 207 . 1 . 1 51 51 LYS CB C 13 32.909 0.024 . 1 . . . . . 73 LYS CB . 51092 1 208 . 1 . 1 51 51 LYS CG C 13 24.993 0.000 . 1 . . . . . 73 LYS CG . 51092 1 209 . 1 . 1 51 51 LYS CD C 13 29.236 0.000 . 1 . . . . . 73 LYS CD . 51092 1 210 . 1 . 1 51 51 LYS CE C 13 42.282 0.000 . 1 . . . . . 73 LYS CE . 51092 1 211 . 1 . 1 51 51 LYS N N 15 119.833 0.006 . 1 . . . . . 73 LYS N . 51092 1 212 . 1 . 1 52 52 ARG H H 1 8.098 0.003 . 1 . . . . . 74 ARG H . 51092 1 213 . 1 . 1 52 52 ARG C C 13 176.337 0.007 . 1 . . . . . 74 ARG C . 51092 1 214 . 1 . 1 52 52 ARG CA C 13 56.531 0.022 . 1 . . . . . 74 ARG CA . 51092 1 215 . 1 . 1 52 52 ARG CB C 13 30.969 0.026 . 1 . . . . . 74 ARG CB . 51092 1 216 . 1 . 1 52 52 ARG CG C 13 27.289 0.000 . 1 . . . . . 74 ARG CG . 51092 1 217 . 1 . 1 52 52 ARG CD C 13 43.519 0.000 . 1 . . . . . 74 ARG CD . 51092 1 218 . 1 . 1 52 52 ARG N N 15 121.540 0.012 . 1 . . . . . 74 ARG N . 51092 1 219 . 1 . 1 53 53 LYS H H 1 8.219 0.002 . 1 . . . . . 75 LYS H . 51092 1 220 . 1 . 1 53 53 LYS C C 13 176.876 0.015 . 1 . . . . . 75 LYS C . 51092 1 221 . 1 . 1 53 53 LYS CA C 13 56.715 0.041 . 1 . . . . . 75 LYS CA . 51092 1 222 . 1 . 1 53 53 LYS CB C 13 32.861 0.030 . 1 . . . . . 75 LYS CB . 51092 1 223 . 1 . 1 53 53 LYS CG C 13 24.967 0.000 . 1 . . . . . 75 LYS CG . 51092 1 224 . 1 . 1 53 53 LYS CD C 13 29.195 0.000 . 1 . . . . . 75 LYS CD . 51092 1 225 . 1 . 1 53 53 LYS CE C 13 42.190 0.000 . 1 . . . . . 75 LYS CE . 51092 1 226 . 1 . 1 53 53 LYS N N 15 122.442 0.013 . 1 . . . . . 75 LYS N . 51092 1 227 . 1 . 1 54 54 ILE H H 1 8.029 0.002 . 1 . . . . . 76 ILE H . 51092 1 228 . 1 . 1 54 54 ILE C C 13 176.260 0.000 . 1 . . . . . 76 ILE C . 51092 1 229 . 1 . 1 54 54 ILE CA C 13 61.745 0.019 . 1 . . . . . 76 ILE CA . 51092 1 230 . 1 . 1 54 54 ILE CB C 13 38.666 0.047 . 1 . . . . . 76 ILE CB . 51092 1 231 . 1 . 1 54 54 ILE CG1 C 13 27.627 0.000 . 1 . . . . . 76 ILE CG1 . 51092 1 232 . 1 . 1 54 54 ILE CG2 C 13 17.620 0.000 . 1 . . . . . 76 ILE CG2 . 51092 1 233 . 1 . 1 54 54 ILE CD1 C 13 13.049 0.000 . 1 . . . . . 76 ILE CD1 . 51092 1 234 . 1 . 1 54 54 ILE N N 15 121.956 0.004 . 1 . . . . . 76 ILE N . 51092 1 235 . 1 . 1 55 55 ALA H H 1 8.169 0.002 . 1 . . . . . 77 ALA H . 51092 1 236 . 1 . 1 55 55 ALA C C 13 177.572 0.003 . 1 . . . . . 77 ALA C . 51092 1 237 . 1 . 1 55 55 ALA CA C 13 52.944 0.051 . 1 . . . . . 77 ALA CA . 51092 1 238 . 1 . 1 55 55 ALA CB C 13 19.200 0.045 . 1 . . . . . 77 ALA CB . 51092 1 239 . 1 . 1 55 55 ALA N N 15 126.183 0.010 . 1 . . . . . 77 ALA N . 51092 1 240 . 1 . 1 56 56 GLN H H 1 8.076 0.001 . 1 . . . . . 78 GLN H . 51092 1 241 . 1 . 1 56 56 GLN C C 13 175.935 0.004 . 1 . . . . . 78 GLN C . 51092 1 242 . 1 . 1 56 56 GLN CA C 13 55.966 0.007 . 1 . . . . . 78 GLN CA . 51092 1 243 . 1 . 1 56 56 GLN CB C 13 29.488 0.034 . 1 . . . . . 78 GLN CB . 51092 1 244 . 1 . 1 56 56 GLN CG C 13 34.073 0.000 . 1 . . . . . 78 GLN CG . 51092 1 245 . 1 . 1 56 56 GLN N N 15 118.298 0.005 . 1 . . . . . 78 GLN N . 51092 1 246 . 1 . 1 57 57 MET H H 1 8.151 0.002 . 1 . . . . . 79 MET H . 51092 1 247 . 1 . 1 57 57 MET C C 13 176.822 0.002 . 1 . . . . . 79 MET C . 51092 1 248 . 1 . 1 57 57 MET CA C 13 56.053 0.029 . 1 . . . . . 79 MET CA . 51092 1 249 . 1 . 1 57 57 MET CB C 13 34.443 0.015 . 1 . . . . . 79 MET CB . 51092 1 250 . 1 . 1 57 57 MET CG C 13 32.401 0.000 . 1 . . . . . 79 MET CG . 51092 1 251 . 1 . 1 57 57 MET N N 15 121.462 0.003 . 1 . . . . . 79 MET N . 51092 1 252 . 1 . 1 58 58 THR H H 1 8.553 0.003 . 1 . . . . . 80 THR H . 51092 1 253 . 1 . 1 58 58 THR C C 13 175.412 0.008 . 1 . . . . . 80 THR C . 51092 1 254 . 1 . 1 58 58 THR CA C 13 61.851 0.065 . 1 . . . . . 80 THR CA . 51092 1 255 . 1 . 1 58 58 THR CB C 13 70.689 0.012 . 1 . . . . . 80 THR CB . 51092 1 256 . 1 . 1 58 58 THR CG2 C 13 21.963 0.000 . 1 . . . . . 80 THR CG2 . 51092 1 257 . 1 . 1 58 58 THR N N 15 114.501 0.008 . 1 . . . . . 80 THR N . 51092 1 258 . 1 . 1 59 59 GLU H H 1 8.799 0.002 . 1 . . . . . 81 GLU H . 51092 1 259 . 1 . 1 59 59 GLU C C 13 178.322 0.002 . 1 . . . . . 81 GLU C . 51092 1 260 . 1 . 1 59 59 GLU CA C 13 59.421 0.031 . 1 . . . . . 81 GLU CA . 51092 1 261 . 1 . 1 59 59 GLU CB C 13 29.597 0.010 . 1 . . . . . 81 GLU CB . 51092 1 262 . 1 . 1 59 59 GLU CG C 13 36.815 0.000 . 1 . . . . . 81 GLU CG . 51092 1 263 . 1 . 1 59 59 GLU N N 15 122.146 0.003 . 1 . . . . . 81 GLU N . 51092 1 264 . 1 . 1 60 60 GLU H H 1 8.599 0.003 . 1 . . . . . 82 GLU H . 51092 1 265 . 1 . 1 60 60 GLU C C 13 179.004 0.015 . 1 . . . . . 82 GLU C . 51092 1 266 . 1 . 1 60 60 GLU CA C 13 59.435 0.037 . 1 . . . . . 82 GLU CA . 51092 1 267 . 1 . 1 60 60 GLU CB C 13 29.473 0.029 . 1 . . . . . 82 GLU CB . 51092 1 268 . 1 . 1 60 60 GLU CG C 13 36.783 0.000 . 1 . . . . . 82 GLU CG . 51092 1 269 . 1 . 1 60 60 GLU N N 15 119.403 0.010 . 1 . . . . . 82 GLU N . 51092 1 270 . 1 . 1 61 61 GLU H H 1 7.925 0.001 . 1 . . . . . 83 GLU H . 51092 1 271 . 1 . 1 61 61 GLU C C 13 178.761 0.000 . 1 . . . . . 83 GLU C . 51092 1 272 . 1 . 1 61 61 GLU CA C 13 58.681 0.021 . 1 . . . . . 83 GLU CA . 51092 1 273 . 1 . 1 61 61 GLU CB C 13 30.154 0.000 . 1 . . . . . 83 GLU CB . 51092 1 274 . 1 . 1 61 61 GLU CG C 13 37.140 0.000 . 1 . . . . . 83 GLU CG . 51092 1 275 . 1 . 1 61 61 GLU N N 15 121.206 0.005 . 1 . . . . . 83 GLU N . 51092 1 276 . 1 . 1 62 62 GLN H H 1 8.334 0.003 . 1 . . . . . 84 GLN H . 51092 1 277 . 1 . 1 62 62 GLN C C 13 178.259 0.074 . 1 . . . . . 84 GLN C . 51092 1 278 . 1 . 1 62 62 GLN CA C 13 58.656 0.012 . 1 . . . . . 84 GLN CA . 51092 1 279 . 1 . 1 62 62 GLN CB C 13 28.719 0.006 . 1 . . . . . 84 GLN CB . 51092 1 280 . 1 . 1 62 62 GLN CG C 13 34.364 0.000 . 1 . . . . . 84 GLN CG . 51092 1 281 . 1 . 1 62 62 GLN N N 15 119.877 0.004 . 1 . . . . . 84 GLN N . 51092 1 282 . 1 . 1 63 63 PHE H H 1 8.239 0.003 . 1 . . . . . 85 PHE H . 51092 1 283 . 1 . 1 63 63 PHE C C 13 177.222 0.001 . 1 . . . . . 85 PHE C . 51092 1 284 . 1 . 1 63 63 PHE CA C 13 59.943 0.041 . 1 . . . . . 85 PHE CA . 51092 1 285 . 1 . 1 63 63 PHE CB C 13 38.835 0.031 . 1 . . . . . 85 PHE CB . 51092 1 286 . 1 . 1 63 63 PHE N N 15 120.728 0.005 . 1 . . . . . 85 PHE N . 51092 1 287 . 1 . 1 64 64 ALA H H 1 7.907 0.001 . 1 . . . . . 86 ALA H . 51092 1 288 . 1 . 1 64 64 ALA C C 13 179.855 0.002 . 1 . . . . . 86 ALA C . 51092 1 289 . 1 . 1 64 64 ALA CA C 13 54.443 0.010 . 1 . . . . . 86 ALA CA . 51092 1 290 . 1 . 1 64 64 ALA CB C 13 18.392 0.008 . 1 . . . . . 86 ALA CB . 51092 1 291 . 1 . 1 64 64 ALA N N 15 121.895 0.015 . 1 . . . . . 86 ALA N . 51092 1 292 . 1 . 1 65 65 LEU H H 1 7.872 0.002 . 1 . . . . . 87 LEU H . 51092 1 293 . 1 . 1 65 65 LEU C C 13 178.254 0.000 . 1 . . . . . 87 LEU C . 51092 1 294 . 1 . 1 65 65 LEU CA C 13 57.043 0.009 . 1 . . . . . 87 LEU CA . 51092 1 295 . 1 . 1 65 65 LEU CB C 13 42.000 0.023 . 1 . . . . . 87 LEU CB . 51092 1 296 . 1 . 1 65 65 LEU CG C 13 27.031 0.000 . 1 . . . . . 87 LEU CG . 51092 1 297 . 1 . 1 65 65 LEU N N 15 119.791 0.003 . 1 . . . . . 87 LEU N . 51092 1 298 . 1 . 1 66 66 ALA H H 1 7.875 0.001 . 1 . . . . . 88 ALA H . 51092 1 299 . 1 . 1 66 66 ALA C C 13 179.669 0.001 . 1 . . . . . 88 ALA C . 51092 1 300 . 1 . 1 66 66 ALA CA C 13 54.206 0.004 . 1 . . . . . 88 ALA CA . 51092 1 301 . 1 . 1 66 66 ALA CB C 13 18.148 0.001 . 1 . . . . . 88 ALA CB . 51092 1 302 . 1 . 1 66 66 ALA N N 15 122.235 0.007 . 1 . . . . . 88 ALA N . 51092 1 303 . 1 . 1 67 67 LEU H H 1 7.786 0.001 . 1 . . . . . 89 LEU H . 51092 1 304 . 1 . 1 67 67 LEU C C 13 178.596 0.006 . 1 . . . . . 89 LEU C . 51092 1 305 . 1 . 1 67 67 LEU CA C 13 56.724 0.001 . 1 . . . . . 89 LEU CA . 51092 1 306 . 1 . 1 67 67 LEU CB C 13 42.039 0.008 . 1 . . . . . 89 LEU CB . 51092 1 307 . 1 . 1 67 67 LEU CG C 13 26.847 0.000 . 1 . . . . . 89 LEU CG . 51092 1 308 . 1 . 1 67 67 LEU N N 15 119.568 0.003 . 1 . . . . . 89 LEU N . 51092 1 309 . 1 . 1 68 68 LYS H H 1 7.819 0.001 . 1 . . . . . 90 LYS H . 51092 1 310 . 1 . 1 68 68 LYS C C 13 178.138 0.004 . 1 . . . . . 90 LYS C . 51092 1 311 . 1 . 1 68 68 LYS CA C 13 57.679 0.031 . 1 . . . . . 90 LYS CA . 51092 1 312 . 1 . 1 68 68 LYS CB C 13 32.504 0.027 . 1 . . . . . 90 LYS CB . 51092 1 313 . 1 . 1 68 68 LYS CG C 13 24.799 0.000 . 1 . . . . . 90 LYS CG . 51092 1 314 . 1 . 1 68 68 LYS CD C 13 29.134 0.000 . 1 . . . . . 90 LYS CD . 51092 1 315 . 1 . 1 68 68 LYS N N 15 120.398 0.007 . 1 . . . . . 90 LYS N . 51092 1 316 . 1 . 1 69 69 MET H H 1 8.223 0.002 . 1 . . . . . 91 MET H . 51092 1 317 . 1 . 1 69 69 MET C C 13 177.666 0.000 . 1 . . . . . 91 MET C . 51092 1 318 . 1 . 1 69 69 MET CA C 13 57.215 0.032 . 1 . . . . . 91 MET CA . 51092 1 319 . 1 . 1 69 69 MET CB C 13 32.880 0.030 . 1 . . . . . 91 MET CB . 51092 1 320 . 1 . 1 69 69 MET CG C 13 32.178 0.000 . 1 . . . . . 91 MET CG . 51092 1 321 . 1 . 1 69 69 MET N N 15 119.509 0.009 . 1 . . . . . 91 MET N . 51092 1 322 . 1 . 1 70 70 SER H H 1 8.305 0.001 . 1 . . . . . 92 SER H . 51092 1 323 . 1 . 1 70 70 SER C C 13 176.106 0.012 . 1 . . . . . 92 SER C . 51092 1 324 . 1 . 1 70 70 SER CA C 13 59.953 0.009 . 1 . . . . . 92 SER CA . 51092 1 325 . 1 . 1 70 70 SER CB C 13 63.588 0.018 . 1 . . . . . 92 SER CB . 51092 1 326 . 1 . 1 70 70 SER N N 15 116.804 0.006 . 1 . . . . . 92 SER N . 51092 1 327 . 1 . 1 71 71 GLU H H 1 8.383 0.001 . 1 . . . . . 93 GLU H . 51092 1 328 . 1 . 1 71 71 GLU C C 13 178.785 0.005 . 1 . . . . . 93 GLU C . 51092 1 329 . 1 . 1 71 71 GLU CA C 13 58.948 0.018 . 1 . . . . . 93 GLU CA . 51092 1 330 . 1 . 1 71 71 GLU CB C 13 29.701 0.005 . 1 . . . . . 93 GLU CB . 51092 1 331 . 1 . 1 71 71 GLU CG C 13 36.566 0.000 . 1 . . . . . 93 GLU CG . 51092 1 332 . 1 . 1 71 71 GLU N N 15 122.592 0.007 . 1 . . . . . 93 GLU N . 51092 1 333 . 1 . 1 72 72 GLN H H 1 8.230 0.002 . 1 . . . . . 94 GLN H . 51092 1 334 . 1 . 1 72 72 GLN C C 13 178.376 0.000 . 1 . . . . . 94 GLN C . 51092 1 335 . 1 . 1 72 72 GLN CA C 13 58.415 0.035 . 1 . . . . . 94 GLN CA . 51092 1 336 . 1 . 1 72 72 GLN CB C 13 28.642 0.039 . 1 . . . . . 94 GLN CB . 51092 1 337 . 1 . 1 72 72 GLN CG C 13 34.158 0.000 . 1 . . . . . 94 GLN CG . 51092 1 338 . 1 . 1 72 72 GLN N N 15 119.868 0.005 . 1 . . . . . 94 GLN N . 51092 1 339 . 1 . 1 73 73 GLU H H 1 8.177 0.002 . 1 . . . . . 95 GLU H . 51092 1 340 . 1 . 1 73 73 GLU C C 13 178.664 0.003 . 1 . . . . . 95 GLU C . 51092 1 341 . 1 . 1 73 73 GLU CA C 13 58.696 0.037 . 1 . . . . . 95 GLU CA . 51092 1 342 . 1 . 1 73 73 GLU CB C 13 29.771 0.031 . 1 . . . . . 95 GLU CB . 51092 1 343 . 1 . 1 73 73 GLU CG C 13 36.681 0.000 . 1 . . . . . 95 GLU CG . 51092 1 344 . 1 . 1 73 73 GLU N N 15 121.483 0.004 . 1 . . . . . 95 GLU N . 51092 1 345 . 1 . 1 74 74 ALA H H 1 8.228 0.002 . 1 . . . . . 96 ALA H . 51092 1 346 . 1 . 1 74 74 ALA C C 13 179.971 0.000 . 1 . . . . . 96 ALA C . 51092 1 347 . 1 . 1 74 74 ALA CA C 13 54.539 0.001 . 1 . . . . . 96 ALA CA . 51092 1 348 . 1 . 1 74 74 ALA CB C 13 18.267 0.049 . 1 . . . . . 96 ALA CB . 51092 1 349 . 1 . 1 74 74 ALA N N 15 123.503 0.006 . 1 . . . . . 96 ALA N . 51092 1 350 . 1 . 1 75 75 ALA H H 1 8.057 0.003 . 1 . . . . . 97 ALA H . 51092 1 351 . 1 . 1 75 75 ALA C C 13 179.953 0.000 . 1 . . . . . 97 ALA C . 51092 1 352 . 1 . 1 75 75 ALA CA C 13 54.346 0.000 . 1 . . . . . 97 ALA CA . 51092 1 353 . 1 . 1 75 75 ALA CB C 13 18.169 0.000 . 1 . . . . . 97 ALA CB . 51092 1 354 . 1 . 1 75 75 ALA N N 15 122.176 0.008 . 1 . . . . . 97 ALA N . 51092 1 355 . 1 . 1 76 76 ALA C C 13 179.873 0.000 . 1 . . . . . 98 ALA C . 51092 1 356 . 1 . 1 76 76 ALA CA C 13 54.301 0.000 . 1 . . . . . 98 ALA CA . 51092 1 357 . 1 . 1 76 76 ALA CB C 13 18.329 0.000 . 1 . . . . . 98 ALA CB . 51092 1 358 . 1 . 1 77 77 ALA H H 1 8.044 0.002 . 1 . . . . . 99 ALA H . 51092 1 359 . 1 . 1 77 77 ALA C C 13 179.779 0.009 . 1 . . . . . 99 ALA C . 51092 1 360 . 1 . 1 77 77 ALA CA C 13 54.248 0.042 . 1 . . . . . 99 ALA CA . 51092 1 361 . 1 . 1 77 77 ALA CB C 13 18.245 0.044 . 1 . . . . . 99 ALA CB . 51092 1 362 . 1 . 1 77 77 ALA N N 15 122.279 0.015 . 1 . . . . . 99 ALA N . 51092 1 363 . 1 . 1 78 78 ALA H H 1 7.979 0.001 . 1 . . . . . 100 ALA H . 51092 1 364 . 1 . 1 78 78 ALA C C 13 179.370 0.009 . 1 . . . . . 100 ALA C . 51092 1 365 . 1 . 1 78 78 ALA CA C 13 54.169 0.005 . 1 . . . . . 100 ALA CA . 51092 1 366 . 1 . 1 78 78 ALA CB C 13 18.261 0.039 . 1 . . . . . 100 ALA CB . 51092 1 367 . 1 . 1 78 78 ALA N N 15 122.305 0.002 . 1 . . . . . 100 ALA N . 51092 1 368 . 1 . 1 79 79 ALA H H 1 7.921 0.000 . 1 . . . . . 101 ALA H . 51092 1 369 . 1 . 1 79 79 ALA C C 13 179.421 0.007 . 1 . . . . . 101 ALA C . 51092 1 370 . 1 . 1 79 79 ALA CA C 13 54.019 0.004 . 1 . . . . . 101 ALA CA . 51092 1 371 . 1 . 1 79 79 ALA CB C 13 18.402 0.009 . 1 . . . . . 101 ALA CB . 51092 1 372 . 1 . 1 79 79 ALA N N 15 121.797 0.000 . 1 . . . . . 101 ALA N . 51092 1 373 . 1 . 1 80 80 ALA H H 1 7.952 0.002 . 1 . . . . . 102 ALA H . 51092 1 374 . 1 . 1 80 80 ALA C C 13 179.286 0.006 . 1 . . . . . 102 ALA C . 51092 1 375 . 1 . 1 80 80 ALA CA C 13 53.955 0.001 . 1 . . . . . 102 ALA CA . 51092 1 376 . 1 . 1 80 80 ALA CB C 13 18.431 0.055 . 1 . . . . . 102 ALA CB . 51092 1 377 . 1 . 1 80 80 ALA N N 15 121.841 0.018 . 1 . . . . . 102 ALA N . 51092 1 378 . 1 . 1 81 81 ALA H H 1 7.927 0.002 . 1 . . . . . 103 ALA H . 51092 1 379 . 1 . 1 81 81 ALA C C 13 179.557 0.003 . 1 . . . . . 103 ALA C . 51092 1 380 . 1 . 1 81 81 ALA CA C 13 54.054 0.013 . 1 . . . . . 103 ALA CA . 51092 1 381 . 1 . 1 81 81 ALA CB C 13 18.415 0.020 . 1 . . . . . 103 ALA CB . 51092 1 382 . 1 . 1 81 81 ALA N N 15 121.913 0.043 . 1 . . . . . 103 ALA N . 51092 1 383 . 1 . 1 82 82 GLU H H 1 8.043 0.003 . 1 . . . . . 104 GLU H . 51092 1 384 . 1 . 1 82 82 GLU C C 13 178.284 0.003 . 1 . . . . . 104 GLU C . 51092 1 385 . 1 . 1 82 82 GLU CA C 13 58.505 0.049 . 1 . . . . . 104 GLU CA . 51092 1 386 . 1 . 1 82 82 GLU CB C 13 29.788 0.062 . 1 . . . . . 104 GLU CB . 51092 1 387 . 1 . 1 82 82 GLU CG C 13 36.426 0.000 . 1 . . . . . 104 GLU CG . 51092 1 388 . 1 . 1 82 82 GLU N N 15 119.417 0.006 . 1 . . . . . 104 GLU N . 51092 1 389 . 1 . 1 83 83 GLU H H 1 8.076 0.001 . 1 . . . . . 105 GLU H . 51092 1 390 . 1 . 1 83 83 GLU C C 13 178.294 0.000 . 1 . . . . . 105 GLU C . 51092 1 391 . 1 . 1 83 83 GLU CA C 13 58.564 0.001 . 1 . . . . . 105 GLU CA . 51092 1 392 . 1 . 1 83 83 GLU CB C 13 29.825 0.002 . 1 . . . . . 105 GLU CB . 51092 1 393 . 1 . 1 83 83 GLU CG C 13 36.436 0.000 . 1 . . . . . 105 GLU CG . 51092 1 394 . 1 . 1 83 83 GLU N N 15 120.603 0.005 . 1 . . . . . 105 GLU N . 51092 1 395 . 1 . 1 84 84 GLU H H 1 8.112 0.001 . 1 . . . . . 106 GLU H . 51092 1 396 . 1 . 1 84 84 GLU C C 13 178.513 0.000 . 1 . . . . . 106 GLU C . 51092 1 397 . 1 . 1 84 84 GLU CA C 13 59.011 0.001 . 1 . . . . . 106 GLU CA . 51092 1 398 . 1 . 1 84 84 GLU CB C 13 29.766 0.001 . 1 . . . . . 106 GLU CB . 51092 1 399 . 1 . 1 84 84 GLU CG C 13 36.415 0.000 . 1 . . . . . 106 GLU CG . 51092 1 400 . 1 . 1 84 84 GLU N N 15 120.180 0.039 . 1 . . . . . 106 GLU N . 51092 1 401 . 1 . 1 85 85 GLU H H 1 8.130 0.001 . 1 . . . . . 107 GLU H . 51092 1 402 . 1 . 1 85 85 GLU C C 13 178.601 0.004 . 1 . . . . . 107 GLU C . 51092 1 403 . 1 . 1 85 85 GLU CA C 13 59.102 0.011 . 1 . . . . . 107 GLU CA . 51092 1 404 . 1 . 1 85 85 GLU CB C 13 29.552 0.013 . 1 . . . . . 107 GLU CB . 51092 1 405 . 1 . 1 85 85 GLU CG C 13 36.378 0.000 . 1 . . . . . 107 GLU CG . 51092 1 406 . 1 . 1 85 85 GLU N N 15 119.964 0.008 . 1 . . . . . 107 GLU N . 51092 1 407 . 1 . 1 86 86 GLU H H 1 8.048 0.001 . 1 . . . . . 108 GLU H . 51092 1 408 . 1 . 1 86 86 GLU C C 13 178.573 0.000 . 1 . . . . . 108 GLU C . 51092 1 409 . 1 . 1 86 86 GLU CA C 13 58.799 0.012 . 1 . . . . . 108 GLU CA . 51092 1 410 . 1 . 1 86 86 GLU CB C 13 29.399 0.025 . 1 . . . . . 108 GLU CB . 51092 1 411 . 1 . 1 86 86 GLU CG C 13 35.955 0.000 . 1 . . . . . 108 GLU CG . 51092 1 412 . 1 . 1 86 86 GLU N N 15 120.500 0.019 . 1 . . . . . 108 GLU N . 51092 1 413 . 1 . 1 87 87 LEU H H 1 7.964 0.002 . 1 . . . . . 109 LEU H . 51092 1 414 . 1 . 1 87 87 LEU C C 13 179.940 0.000 . 1 . . . . . 109 LEU C . 51092 1 415 . 1 . 1 87 87 LEU CA C 13 57.803 0.036 . 1 . . . . . 109 LEU CA . 51092 1 416 . 1 . 1 87 87 LEU CB C 13 41.722 0.022 . 1 . . . . . 109 LEU CB . 51092 1 417 . 1 . 1 87 87 LEU CG C 13 26.940 0.000 . 1 . . . . . 109 LEU CG . 51092 1 418 . 1 . 1 87 87 LEU N N 15 120.263 0.004 . 1 . . . . . 109 LEU N . 51092 1 419 . 1 . 1 88 88 LEU H H 1 7.858 0.001 . 1 . . . . . 110 LEU H . 51092 1 420 . 1 . 1 88 88 LEU C C 13 178.832 0.006 . 1 . . . . . 110 LEU C . 51092 1 421 . 1 . 1 88 88 LEU CA C 13 57.472 0.025 . 1 . . . . . 110 LEU CA . 51092 1 422 . 1 . 1 88 88 LEU CB C 13 41.693 0.019 . 1 . . . . . 110 LEU CB . 51092 1 423 . 1 . 1 88 88 LEU CG C 13 26.872 0.000 . 1 . . . . . 110 LEU CG . 51092 1 424 . 1 . 1 88 88 LEU N N 15 120.942 0.008 . 1 . . . . . 110 LEU N . 51092 1 425 . 1 . 1 89 89 ARG H H 1 7.982 0.002 . 1 . . . . . 111 ARG H . 51092 1 426 . 1 . 1 89 89 ARG C C 13 179.061 0.000 . 1 . . . . . 111 ARG C . 51092 1 427 . 1 . 1 89 89 ARG CA C 13 59.104 0.012 . 1 . . . . . 111 ARG CA . 51092 1 428 . 1 . 1 89 89 ARG CB C 13 30.293 0.030 . 1 . . . . . 111 ARG CB . 51092 1 429 . 1 . 1 89 89 ARG CG C 13 27.921 0.000 . 1 . . . . . 111 ARG CG . 51092 1 430 . 1 . 1 89 89 ARG CD C 13 43.480 0.000 . 1 . . . . . 111 ARG CD . 51092 1 431 . 1 . 1 89 89 ARG N N 15 119.143 0.007 . 1 . . . . . 111 ARG N . 51092 1 432 . 1 . 1 90 90 LYS H H 1 8.048 0.002 . 1 . . . . . 112 LYS H . 51092 1 433 . 1 . 1 90 90 LYS C C 13 177.686 0.000 . 1 . . . . . 112 LYS C . 51092 1 434 . 1 . 1 90 90 LYS CA C 13 58.703 0.019 . 1 . . . . . 112 LYS CA . 51092 1 435 . 1 . 1 90 90 LYS CB C 13 32.763 0.024 . 1 . . . . . 112 LYS CB . 51092 1 436 . 1 . 1 90 90 LYS CG C 13 25.352 0.000 . 1 . . . . . 112 LYS CG . 51092 1 437 . 1 . 1 90 90 LYS CD C 13 29.562 0.000 . 1 . . . . . 112 LYS CD . 51092 1 438 . 1 . 1 90 90 LYS CE C 13 42.190 0.000 . 1 . . . . . 112 LYS CE . 51092 1 439 . 1 . 1 90 90 LYS N N 15 120.202 0.005 . 1 . . . . . 112 LYS N . 51092 1 440 . 1 . 1 91 91 ALA H H 1 7.847 0.001 . 1 . . . . . 113 ALA H . 51092 1 441 . 1 . 1 91 91 ALA C C 13 180.132 0.003 . 1 . . . . . 113 ALA C . 51092 1 442 . 1 . 1 91 91 ALA CA C 13 54.288 0.049 . 1 . . . . . 113 ALA CA . 51092 1 443 . 1 . 1 91 91 ALA CB C 13 18.398 0.013 . 1 . . . . . 113 ALA CB . 51092 1 444 . 1 . 1 91 91 ALA N N 15 122.630 0.007 . 1 . . . . . 113 ALA N . 51092 1 445 . 1 . 1 92 92 ILE H H 1 8.030 0.004 . 1 . . . . . 114 ILE H . 51092 1 446 . 1 . 1 92 92 ILE C C 13 177.896 0.000 . 1 . . . . . 114 ILE C . 51092 1 447 . 1 . 1 92 92 ILE CA C 13 63.399 0.037 . 1 . . . . . 114 ILE CA . 51092 1 448 . 1 . 1 92 92 ILE CB C 13 38.371 0.021 . 1 . . . . . 114 ILE CB . 51092 1 449 . 1 . 1 92 92 ILE CG1 C 13 28.370 0.000 . 1 . . . . . 114 ILE CG1 . 51092 1 450 . 1 . 1 92 92 ILE CG2 C 13 17.250 0.000 . 1 . . . . . 114 ILE CG2 . 51092 1 451 . 1 . 1 92 92 ILE CD1 C 13 13.063 0.000 . 1 . . . . . 114 ILE CD1 . 51092 1 452 . 1 . 1 92 92 ILE N N 15 119.434 0.009 . 1 . . . . . 114 ILE N . 51092 1 453 . 1 . 1 93 93 ALA H H 1 7.954 0.001 . 1 . . . . . 115 ALA H . 51092 1 454 . 1 . 1 93 93 ALA C C 13 179.450 0.000 . 1 . . . . . 115 ALA C . 51092 1 455 . 1 . 1 93 93 ALA CA C 13 54.314 0.000 . 1 . . . . . 115 ALA CA . 51092 1 456 . 1 . 1 93 93 ALA CB C 13 18.538 0.039 . 1 . . . . . 115 ALA CB . 51092 1 457 . 1 . 1 93 93 ALA N N 15 124.366 0.013 . 1 . . . . . 115 ALA N . 51092 1 458 . 1 . 1 94 94 GLU H H 1 8.152 0.001 . 1 . . . . . 116 GLU H . 51092 1 459 . 1 . 1 94 94 GLU C C 13 177.851 0.001 . 1 . . . . . 116 GLU C . 51092 1 460 . 1 . 1 94 94 GLU CA C 13 57.837 0.030 . 1 . . . . . 116 GLU CA . 51092 1 461 . 1 . 1 94 94 GLU CB C 13 29.841 0.032 . 1 . . . . . 116 GLU CB . 51092 1 462 . 1 . 1 94 94 GLU CG C 13 36.485 0.000 . 1 . . . . . 116 GLU CG . 51092 1 463 . 1 . 1 94 94 GLU N N 15 118.078 0.006 . 1 . . . . . 116 GLU N . 51092 1 464 . 1 . 1 95 95 SER H H 1 7.935 0.001 . 1 . . . . . 117 SER H . 51092 1 465 . 1 . 1 95 95 SER C C 13 175.399 0.003 . 1 . . . . . 117 SER C . 51092 1 466 . 1 . 1 95 95 SER CA C 13 59.720 0.041 . 1 . . . . . 117 SER CA . 51092 1 467 . 1 . 1 95 95 SER CB C 13 63.555 0.007 . 1 . . . . . 117 SER CB . 51092 1 468 . 1 . 1 95 95 SER N N 15 115.499 0.003 . 1 . . . . . 117 SER N . 51092 1 469 . 1 . 1 96 96 LEU H H 1 7.899 0.001 . 1 . . . . . 118 LEU H . 51092 1 470 . 1 . 1 96 96 LEU C C 13 177.794 0.008 . 1 . . . . . 118 LEU C . 51092 1 471 . 1 . 1 96 96 LEU CA C 13 56.033 0.048 . 1 . . . . . 118 LEU CA . 51092 1 472 . 1 . 1 96 96 LEU CB C 13 42.139 0.018 . 1 . . . . . 118 LEU CB . 51092 1 473 . 1 . 1 96 96 LEU CG C 13 26.879 0.000 . 1 . . . . . 118 LEU CG . 51092 1 474 . 1 . 1 96 96 LEU N N 15 122.715 0.005 . 1 . . . . . 118 LEU N . 51092 1 475 . 1 . 1 97 97 ASN H H 1 8.084 0.001 . 1 . . . . . 119 ASN H . 51092 1 476 . 1 . 1 97 97 ASN C C 13 175.541 0.011 . 1 . . . . . 119 ASN C . 51092 1 477 . 1 . 1 97 97 ASN CA C 13 53.785 0.035 . 1 . . . . . 119 ASN CA . 51092 1 478 . 1 . 1 97 97 ASN CB C 13 38.919 0.030 . 1 . . . . . 119 ASN CB . 51092 1 479 . 1 . 1 97 97 ASN N N 15 117.967 0.010 . 1 . . . . . 119 ASN N . 51092 1 480 . 1 . 1 98 98 SER H H 1 8.040 0.004 . 1 . . . . . 120 SER H . 51092 1 481 . 1 . 1 98 98 SER C C 13 174.466 0.007 . 1 . . . . . 120 SER C . 51092 1 482 . 1 . 1 98 98 SER CA C 13 58.774 0.017 . 1 . . . . . 120 SER CA . 51092 1 483 . 1 . 1 98 98 SER CB C 13 63.802 0.003 . 1 . . . . . 120 SER CB . 51092 1 484 . 1 . 1 98 98 SER N N 15 115.389 0.014 . 1 . . . . . 120 SER N . 51092 1 485 . 1 . 1 99 99 CYS H H 1 8.157 0.003 . 1 . . . . . 121 CYS H . 51092 1 486 . 1 . 1 99 99 CYS C C 13 174.205 0.002 . 1 . . . . . 121 CYS C . 51092 1 487 . 1 . 1 99 99 CYS CA C 13 58.592 0.008 . 1 . . . . . 121 CYS CA . 51092 1 488 . 1 . 1 99 99 CYS CB C 13 27.848 0.006 . 1 . . . . . 121 CYS CB . 51092 1 489 . 1 . 1 99 99 CYS N N 15 120.378 0.003 . 1 . . . . . 121 CYS N . 51092 1 490 . 1 . 1 100 100 ARG H H 1 8.218 0.001 . 1 . . . . . 122 ARG H . 51092 1 491 . 1 . 1 100 100 ARG C C 13 174.147 0.000 . 1 . . . . . 122 ARG C . 51092 1 492 . 1 . 1 100 100 ARG CA C 13 54.029 0.000 . 1 . . . . . 122 ARG CA . 51092 1 493 . 1 . 1 100 100 ARG CB C 13 30.264 0.000 . 1 . . . . . 122 ARG CB . 51092 1 494 . 1 . 1 100 100 ARG N N 15 124.332 0.003 . 1 . . . . . 122 ARG N . 51092 1 495 . 1 . 1 101 101 PRO C C 13 176.211 0.000 . 1 . . . . . 123 PRO C . 51092 1 496 . 1 . 1 101 101 PRO CA C 13 63.466 0.022 . 1 . . . . . 123 PRO CA . 51092 1 497 . 1 . 1 101 101 PRO CB C 13 32.052 0.025 . 1 . . . . . 123 PRO CB . 51092 1 498 . 1 . 1 101 101 PRO CG C 13 27.285 0.000 . 1 . . . . . 123 PRO CG . 51092 1 499 . 1 . 1 101 101 PRO CD C 13 50.669 0.000 . 1 . . . . . 123 PRO CD . 51092 1 500 . 1 . 1 102 102 SER H H 1 7.937 0.002 . 1 . . . . . 124 SER H . 51092 1 501 . 1 . 1 102 102 SER C C 13 178.723 0.000 . 1 . . . . . 124 SER C . 51092 1 502 . 1 . 1 102 102 SER CA C 13 60.013 0.000 . 1 . . . . . 124 SER CA . 51092 1 503 . 1 . 1 102 102 SER CB C 13 64.924 0.000 . 1 . . . . . 124 SER CB . 51092 1 504 . 1 . 1 102 102 SER N N 15 121.822 0.004 . 1 . . . . . 124 SER N . 51092 1 stop_ save_