data_11527 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11527 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for PriB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-08 _Entry.Accession_date 2013-06-09 _Entry.Last_release_date 2013-06-09 _Entry.Original_release_date 2013-06-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Yoshito Abe . . . . 11527 2 Taichi Takenawa . . . . 11527 3 Seijiro Shioi . . . . 11527 4 Saki Fujiyama . . . . 11527 5 Takahiko Aramaki . . . . 11527 6 Tsutomu Katayama . . . . 11527 7 Tadashi Ueda . . . . 11527 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11527 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 282 11527 '15N chemical shifts' 93 11527 '1H chemical shifts' 93 11527 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 . . 2017-03-13 . original BMRB . 11527 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WOC . 11527 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11527 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24200676 _Citation.Full_citation . _Citation.Title ; Involvement of histidine in complex formation of PriB and single-stranded DNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1844 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-3002 _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 299 _Citation.Page_last 307 _Citation.Year 2014 _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 Saki Fujiyama S. . . . 11527 1 2 Yoshito Abe Y. . . . 11527 1 3 Taichi Takenawa T. . . . 11527 1 4 Takahiko Aramaki T. . . . 11527 1 5 Seijiro Shioi S. . . . 11527 1 6 Tsutomu Katayama T. . . . 11527 1 7 Tadashi Ueda T. . . . 11527 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 11527 1 Primosome 11527 1 'Protein-DNA interaction' 11527 1 'Replication restart' 11527 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11527 _Assembly.ID 1 _Assembly.Name 'PriB homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PriB homodimer, subunit 1' 1 $PriB A . yes native no no . . . 11527 1 2 'PriB homodimer, subunit 2' 1 $PriB B . yes native no no . . . 11527 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1WOC . . X-ray 2.0 'Structure of PriB homodimer' . 11527 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PriB _Entity.Sf_category entity _Entity.Sf_framecode PriB _Entity.Entry_ID 11527 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PriB _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 ; MTNRLVLSGTVCRAPLRKVS PSGIPHCQFVLEHRSVQEEA GFHRQAWCQMPVIVSGHENQ AITHSITVGSRITVQGFISC HKAKNGLSKMVLHAEQIELI DSGD ; _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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 PDB 1woc . PriB . . . . . . . . . . . . . . 11527 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 1 MET . 11527 1 2 2 THR . 11527 1 3 3 ASN . 11527 1 4 4 ARG . 11527 1 5 5 LEU . 11527 1 6 6 VAL . 11527 1 7 7 LEU . 11527 1 8 8 SER . 11527 1 9 9 GLY . 11527 1 10 10 THR . 11527 1 11 11 VAL . 11527 1 12 12 CYS . 11527 1 13 13 ARG . 11527 1 14 14 ALA . 11527 1 15 15 PRO . 11527 1 16 16 LEU . 11527 1 17 17 ARG . 11527 1 18 18 LYS . 11527 1 19 19 VAL . 11527 1 20 20 SER . 11527 1 21 21 PRO . 11527 1 22 22 SER . 11527 1 23 23 GLY . 11527 1 24 24 ILE . 11527 1 25 25 PRO . 11527 1 26 26 HIS . 11527 1 27 27 CYS . 11527 1 28 28 GLN . 11527 1 29 29 PHE . 11527 1 30 30 VAL . 11527 1 31 31 LEU . 11527 1 32 32 GLU . 11527 1 33 33 HIS . 11527 1 34 34 ARG . 11527 1 35 35 SER . 11527 1 36 36 VAL . 11527 1 37 37 GLN . 11527 1 38 38 GLU . 11527 1 39 39 GLU . 11527 1 40 40 ALA . 11527 1 41 41 GLY . 11527 1 42 42 PHE . 11527 1 43 43 HIS . 11527 1 44 44 ARG . 11527 1 45 45 GLN . 11527 1 46 46 ALA . 11527 1 47 47 TRP . 11527 1 48 48 CYS . 11527 1 49 49 GLN . 11527 1 50 50 MET . 11527 1 51 51 PRO . 11527 1 52 52 VAL . 11527 1 53 53 ILE . 11527 1 54 54 VAL . 11527 1 55 55 SER . 11527 1 56 56 GLY . 11527 1 57 57 HIS . 11527 1 58 58 GLU . 11527 1 59 59 ASN . 11527 1 60 60 GLN . 11527 1 61 61 ALA . 11527 1 62 62 ILE . 11527 1 63 63 THR . 11527 1 64 64 HIS . 11527 1 65 65 SER . 11527 1 66 66 ILE . 11527 1 67 67 THR . 11527 1 68 68 VAL . 11527 1 69 69 GLY . 11527 1 70 70 SER . 11527 1 71 71 ARG . 11527 1 72 72 ILE . 11527 1 73 73 THR . 11527 1 74 74 VAL . 11527 1 75 75 GLN . 11527 1 76 76 GLY . 11527 1 77 77 PHE . 11527 1 78 78 ILE . 11527 1 79 79 SER . 11527 1 80 80 CYS . 11527 1 81 81 HIS . 11527 1 82 82 LYS . 11527 1 83 83 ALA . 11527 1 84 84 LYS . 11527 1 85 85 ASN . 11527 1 86 86 GLY . 11527 1 87 87 LEU . 11527 1 88 88 SER . 11527 1 89 89 LYS . 11527 1 90 90 MET . 11527 1 91 91 VAL . 11527 1 92 92 LEU . 11527 1 93 93 HIS . 11527 1 94 94 ALA . 11527 1 95 95 GLU . 11527 1 96 96 GLN . 11527 1 97 97 ILE . 11527 1 98 98 GLU . 11527 1 99 99 LEU . 11527 1 100 100 ILE . 11527 1 101 101 ASP . 11527 1 102 102 SER . 11527 1 103 103 GLY . 11527 1 104 104 ASP . 11527 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 . MET 1 1 11527 1 . THR 2 2 11527 1 . ASN 3 3 11527 1 . ARG 4 4 11527 1 . LEU 5 5 11527 1 . VAL 6 6 11527 1 . LEU 7 7 11527 1 . SER 8 8 11527 1 . GLY 9 9 11527 1 . THR 10 10 11527 1 . VAL 11 11 11527 1 . CYS 12 12 11527 1 . ARG 13 13 11527 1 . ALA 14 14 11527 1 . PRO 15 15 11527 1 . LEU 16 16 11527 1 . ARG 17 17 11527 1 . LYS 18 18 11527 1 . VAL 19 19 11527 1 . SER 20 20 11527 1 . PRO 21 21 11527 1 . SER 22 22 11527 1 . GLY 23 23 11527 1 . ILE 24 24 11527 1 . PRO 25 25 11527 1 . HIS 26 26 11527 1 . CYS 27 27 11527 1 . GLN 28 28 11527 1 . PHE 29 29 11527 1 . VAL 30 30 11527 1 . LEU 31 31 11527 1 . GLU 32 32 11527 1 . HIS 33 33 11527 1 . ARG 34 34 11527 1 . SER 35 35 11527 1 . VAL 36 36 11527 1 . GLN 37 37 11527 1 . GLU 38 38 11527 1 . GLU 39 39 11527 1 . ALA 40 40 11527 1 . GLY 41 41 11527 1 . PHE 42 42 11527 1 . HIS 43 43 11527 1 . ARG 44 44 11527 1 . GLN 45 45 11527 1 . ALA 46 46 11527 1 . TRP 47 47 11527 1 . CYS 48 48 11527 1 . GLN 49 49 11527 1 . MET 50 50 11527 1 . PRO 51 51 11527 1 . VAL 52 52 11527 1 . ILE 53 53 11527 1 . VAL 54 54 11527 1 . SER 55 55 11527 1 . GLY 56 56 11527 1 . HIS 57 57 11527 1 . GLU 58 58 11527 1 . ASN 59 59 11527 1 . GLN 60 60 11527 1 . ALA 61 61 11527 1 . ILE 62 62 11527 1 . THR 63 63 11527 1 . HIS 64 64 11527 1 . SER 65 65 11527 1 . ILE 66 66 11527 1 . THR 67 67 11527 1 . VAL 68 68 11527 1 . GLY 69 69 11527 1 . SER 70 70 11527 1 . ARG 71 71 11527 1 . ILE 72 72 11527 1 . THR 73 73 11527 1 . VAL 74 74 11527 1 . GLN 75 75 11527 1 . GLY 76 76 11527 1 . PHE 77 77 11527 1 . ILE 78 78 11527 1 . SER 79 79 11527 1 . CYS 80 80 11527 1 . HIS 81 81 11527 1 . LYS 82 82 11527 1 . ALA 83 83 11527 1 . LYS 84 84 11527 1 . ASN 85 85 11527 1 . GLY 86 86 11527 1 . LEU 87 87 11527 1 . SER 88 88 11527 1 . LYS 89 89 11527 1 . MET 90 90 11527 1 . VAL 91 91 11527 1 . LEU 92 92 11527 1 . HIS 93 93 11527 1 . ALA 94 94 11527 1 . GLU 95 95 11527 1 . GLN 96 96 11527 1 . ILE 97 97 11527 1 . GLU 98 98 11527 1 . LEU 99 99 11527 1 . ILE 100 100 11527 1 . ASP 101 101 11527 1 . SER 102 102 11527 1 . GLY 103 103 11527 1 . ASP 104 104 11527 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11527 _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 $PriB . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 11527 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11527 _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 $PriB . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . pET22b . . . 11527 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11527 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PriB '[U-98% 13C; U-98% 15N]' . . 1 $PriB . protein . 0.5 0.8 mM . . . . 11527 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 11527 1 3 'ammonium sulfate' 'natural abundance' . . . . . . 200 . . mM . . . . 11527 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 11527 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 11527 1 6 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 11527 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 11527 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 11527 1 pH 6.5 . pH 11527 1 pressure 1 . atm 11527 1 temperature 298 . K 11527 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 11527 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11527 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11527 1 stop_ save_ save_Olivia _Software.Sf_category software _Software.Sf_framecode Olivia _Software.Entry_ID 11527 _Software.ID 2 _Software.Name Olivia _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'hokkaido university' . . 11527 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11527 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11527 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11527 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 11527 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11527 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11527 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11527 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.00 na indirect 0.251449530 . . . . . 11527 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11527 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 11527 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11527 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11527 1 2 '3D HNCO' 1 $sample_1 isotropic 11527 1 3 '3D HNCA' 1 $sample_1 isotropic 11527 1 4 '3D HN(CO)CA' 1 $sample_1 isotropic 11527 1 5 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11527 1 6 '3D HNCACB' 1 $sample_1 isotropic 11527 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASN C C 13 172.307 0.1 . 1 . . . A 3 ASN C . 11527 1 2 . 1 1 3 3 ASN CA C 13 52.913 0.092 . 1 . . . A 3 ASN CA . 11527 1 3 . 1 1 4 4 ARG H H 1 8.517 0.006 . 1 . . . A 4 ARG H . 11527 1 4 . 1 1 4 4 ARG C C 13 173.664 0.1 . 1 . . . A 4 ARG C . 11527 1 5 . 1 1 4 4 ARG CA C 13 55.486 0.113 . 1 . . . A 4 ARG CA . 11527 1 6 . 1 1 4 4 ARG CB C 13 33.522 0.186 . 1 . . . A 4 ARG CB . 11527 1 7 . 1 1 4 4 ARG N N 15 124.077 0.2 . 1 . . . A 4 ARG N . 11527 1 8 . 1 1 5 5 LEU H H 1 9.419 0.001 . 1 . . . A 5 LEU H . 11527 1 9 . 1 1 5 5 LEU C C 13 173.858 0.1 . 1 . . . A 5 LEU C . 11527 1 10 . 1 1 5 5 LEU CA C 13 52.963 0.088 . 1 . . . A 5 LEU CA . 11527 1 11 . 1 1 5 5 LEU CB C 13 44.416 0.1 . 1 . . . A 5 LEU CB . 11527 1 12 . 1 1 5 5 LEU N N 15 132.832 0.2 . 1 . . . A 5 LEU N . 11527 1 13 . 1 1 6 6 VAL H H 1 8.577 0.004 . 1 . . . A 6 VAL H . 11527 1 14 . 1 1 6 6 VAL C C 13 173.755 0.1 . 1 . . . A 6 VAL C . 11527 1 15 . 1 1 6 6 VAL CA C 13 61.210 0.059 . 1 . . . A 6 VAL CA . 11527 1 16 . 1 1 6 6 VAL CB C 13 33.144 0.051 . 1 . . . A 6 VAL CB . 11527 1 17 . 1 1 6 6 VAL N N 15 126.126 0.2 . 1 . . . A 6 VAL N . 11527 1 18 . 1 1 7 7 LEU H H 1 8.638 0.003 . 1 . . . A 7 LEU H . 11527 1 19 . 1 1 7 7 LEU C C 13 174.594 0.1 . 1 . . . A 7 LEU C . 11527 1 20 . 1 1 7 7 LEU CA C 13 53.234 0.123 . 1 . . . A 7 LEU CA . 11527 1 21 . 1 1 7 7 LEU CB C 13 48.134 0.251 . 1 . . . A 7 LEU CB . 11527 1 22 . 1 1 7 7 LEU N N 15 127.790 0.2 . 1 . . . A 7 LEU N . 11527 1 23 . 1 1 8 8 SER H H 1 8.438 0.006 . 1 . . . A 8 SER H . 11527 1 24 . 1 1 8 8 SER C C 13 174.656 0.1 . 1 . . . A 8 SER C . 11527 1 25 . 1 1 8 8 SER CA C 13 55.797 0.145 . 1 . . . A 8 SER CA . 11527 1 26 . 1 1 8 8 SER CB C 13 65.891 0.132 . 1 . . . A 8 SER CB . 11527 1 27 . 1 1 8 8 SER N N 15 121.329 0.2 . 1 . . . A 8 SER N . 11527 1 28 . 1 1 9 9 GLY H H 1 8.856 0.008 . 1 . . . A 9 GLY H . 11527 1 29 . 1 1 9 9 GLY C C 13 171.563 0.1 . 1 . . . A 9 GLY C . 11527 1 30 . 1 1 9 9 GLY CA C 13 46.833 0.156 . 1 . . . A 9 GLY CA . 11527 1 31 . 1 1 9 9 GLY N N 15 108.531 0.2 . 1 . . . A 9 GLY N . 11527 1 32 . 1 1 10 10 THR H H 1 8.741 0.006 . 1 . . . A 10 THR H . 11527 1 33 . 1 1 10 10 THR C C 13 175.208 0.1 . 1 . . . A 10 THR C . 11527 1 34 . 1 1 10 10 THR CA C 13 60.376 0.18 . 1 . . . A 10 THR CA . 11527 1 35 . 1 1 10 10 THR CB C 13 70.967 0.179 . 1 . . . A 10 THR CB . 11527 1 36 . 1 1 10 10 THR N N 15 116.861 0.2 . 1 . . . A 10 THR N . 11527 1 37 . 1 1 11 11 VAL H H 1 9.077 0.006 . 1 . . . A 11 VAL H . 11527 1 38 . 1 1 11 11 VAL C C 13 176.468 0.1 . 1 . . . A 11 VAL C . 11527 1 39 . 1 1 11 11 VAL CA C 13 64.831 0.087 . 1 . . . A 11 VAL CA . 11527 1 40 . 1 1 11 11 VAL N N 15 129.842 0.2 . 1 . . . A 11 VAL N . 11527 1 41 . 1 1 12 12 CYS H H 1 8.810 0.004 . 1 . . . A 12 CYS H . 11527 1 42 . 1 1 12 12 CYS C C 13 173.545 0.1 . 1 . . . A 12 CYS C . 11527 1 43 . 1 1 12 12 CYS CA C 13 57.316 0.097 . 1 . . . A 12 CYS CA . 11527 1 44 . 1 1 12 12 CYS CB C 13 29.803 0.089 . 1 . . . A 12 CYS CB . 11527 1 45 . 1 1 12 12 CYS N N 15 125.983 0.2 . 1 . . . A 12 CYS N . 11527 1 46 . 1 1 13 13 ARG H H 1 7.382 0.007 . 1 . . . A 13 ARG H . 11527 1 47 . 1 1 13 13 ARG CA C 13 55.759 0.143 . 1 . . . A 13 ARG CA . 11527 1 48 . 1 1 13 13 ARG CB C 13 34.610 0.1 . 1 . . . A 13 ARG CB . 11527 1 49 . 1 1 13 13 ARG N N 15 124.207 0.2 . 1 . . . A 13 ARG N . 11527 1 50 . 1 1 15 15 PRO C C 13 175.238 0.1 . 1 . . . A 15 PRO C . 11527 1 51 . 1 1 15 15 PRO CA C 13 63.214 0.055 . 1 . . . A 15 PRO CA . 11527 1 52 . 1 1 15 15 PRO CB C 13 32.815 0.122 . 1 . . . A 15 PRO CB . 11527 1 53 . 1 1 16 16 LEU H H 1 8.896 0.008 . 1 . . . A 16 LEU H . 11527 1 54 . 1 1 16 16 LEU C C 13 176.136 0.1 . 1 . . . A 16 LEU C . 11527 1 55 . 1 1 16 16 LEU CA C 13 54.068 0.127 . 1 . . . A 16 LEU CA . 11527 1 56 . 1 1 16 16 LEU CB C 13 44.831 0.183 . 1 . . . A 16 LEU CB . 11527 1 57 . 1 1 16 16 LEU N N 15 126.302 0.2 . 1 . . . A 16 LEU N . 11527 1 58 . 1 1 17 17 ARG H H 1 8.672 0.006 . 1 . . . A 17 ARG H . 11527 1 59 . 1 1 17 17 ARG C C 13 175.132 0.1 . 1 . . . A 17 ARG C . 11527 1 60 . 1 1 17 17 ARG CA C 13 55.736 0.022 . 1 . . . A 17 ARG CA . 11527 1 61 . 1 1 17 17 ARG CB C 13 33.751 0.1 . 1 . . . A 17 ARG CB . 11527 1 62 . 1 1 17 17 ARG N N 15 126.067 0.2 . 1 . . . A 17 ARG N . 11527 1 63 . 1 1 18 18 LYS H H 1 8.465 0.008 . 1 . . . A 18 LYS H . 11527 1 64 . 1 1 18 18 LYS C C 13 174.618 0.1 . 1 . . . A 18 LYS C . 11527 1 65 . 1 1 18 18 LYS CA C 13 54.800 0.052 . 1 . . . A 18 LYS CA . 11527 1 66 . 1 1 18 18 LYS CB C 13 36.530 0.1 . 1 . . . A 18 LYS CB . 11527 1 67 . 1 1 18 18 LYS N N 15 122.939 0.2 . 1 . . . A 18 LYS N . 11527 1 68 . 1 1 19 19 VAL H H 1 8.298 0.004 . 1 . . . A 19 VAL H . 11527 1 69 . 1 1 19 19 VAL C C 13 176.005 0.1 . 1 . . . A 19 VAL C . 11527 1 70 . 1 1 19 19 VAL CA C 13 61.621 0.171 . 1 . . . A 19 VAL CA . 11527 1 71 . 1 1 19 19 VAL CB C 13 33.878 0.254 . 1 . . . A 19 VAL CB . 11527 1 72 . 1 1 19 19 VAL N N 15 121.619 0.2 . 1 . . . A 19 VAL N . 11527 1 73 . 1 1 20 20 SER H H 1 8.538 0.01 . 1 . . . A 20 SER H . 11527 1 74 . 1 1 20 20 SER CA C 13 57.788 0.159 . 1 . . . A 20 SER CA . 11527 1 75 . 1 1 20 20 SER CB C 13 63.494 0.1 . 1 . . . A 20 SER CB . 11527 1 76 . 1 1 20 20 SER N N 15 125.364 0.2 . 1 . . . A 20 SER N . 11527 1 77 . 1 1 22 22 SER C C 13 174.801 0.1 . 1 . . . A 22 SER C . 11527 1 78 . 1 1 22 22 SER CA C 13 58.135 0.046 . 1 . . . A 22 SER CA . 11527 1 79 . 1 1 22 22 SER CB C 13 63.516 0.076 . 1 . . . A 22 SER CB . 11527 1 80 . 1 1 23 23 GLY H H 1 8.274 0.005 . 1 . . . A 23 GLY H . 11527 1 81 . 1 1 23 23 GLY C C 13 174.018 0.1 . 1 . . . A 23 GLY C . 11527 1 82 . 1 1 23 23 GLY CA C 13 45.288 0.216 . 1 . . . A 23 GLY CA . 11527 1 83 . 1 1 23 23 GLY N N 15 111.293 0.2 . 1 . . . A 23 GLY N . 11527 1 84 . 1 1 24 24 ILE H H 1 7.493 0.006 . 1 . . . A 24 ILE H . 11527 1 85 . 1 1 24 24 ILE CA C 13 57.954 0.197 . 1 . . . A 24 ILE CA . 11527 1 86 . 1 1 24 24 ILE CB C 13 38.725 0.1 . 1 . . . A 24 ILE CB . 11527 1 87 . 1 1 24 24 ILE N N 15 122.228 0.2 . 1 . . . A 24 ILE N . 11527 1 88 . 1 1 25 25 PRO C C 13 175.228 0.1 . 1 . . . A 25 PRO C . 11527 1 89 . 1 1 25 25 PRO CA C 13 62.527 0.046 . 1 . . . A 25 PRO CA . 11527 1 90 . 1 1 25 25 PRO CB C 13 32.631 0.1 . 1 . . . A 25 PRO CB . 11527 1 91 . 1 1 26 26 HIS H H 1 8.616 0.008 . 1 . . . A 26 HIS H . 11527 1 92 . 1 1 26 26 HIS C C 13 173.571 0.1 . 1 . . . A 26 HIS C . 11527 1 93 . 1 1 26 26 HIS CA C 13 55.256 0.168 . 1 . . . A 26 HIS CA . 11527 1 94 . 1 1 26 26 HIS CB C 13 33.796 0.294 . 1 . . . A 26 HIS CB . 11527 1 95 . 1 1 26 26 HIS N N 15 118.227 0.2 . 1 . . . A 26 HIS N . 11527 1 96 . 1 1 27 27 CYS H H 1 8.689 0.007 . 1 . . . A 27 CYS H . 11527 1 97 . 1 1 27 27 CYS C C 13 172.780 0.1 . 1 . . . A 27 CYS C . 11527 1 98 . 1 1 27 27 CYS CA C 13 56.704 0.043 . 1 . . . A 27 CYS CA . 11527 1 99 . 1 1 27 27 CYS CB C 13 29.729 0.137 . 1 . . . A 27 CYS CB . 11527 1 100 . 1 1 27 27 CYS N N 15 122.285 0.2 . 1 . . . A 27 CYS N . 11527 1 101 . 1 1 28 28 GLN H H 1 8.929 0.006 . 1 . . . A 28 GLN H . 11527 1 102 . 1 1 28 28 GLN C C 13 174.889 0.1 . 1 . . . A 28 GLN C . 11527 1 103 . 1 1 28 28 GLN CA C 13 53.847 0.072 . 1 . . . A 28 GLN CA . 11527 1 104 . 1 1 28 28 GLN CB C 13 33.261 0.202 . 1 . . . A 28 GLN CB . 11527 1 105 . 1 1 28 28 GLN N N 15 126.795 0.2 . 1 . . . A 28 GLN N . 11527 1 106 . 1 1 29 29 PHE H H 1 8.403 0.007 . 1 . . . A 29 PHE H . 11527 1 107 . 1 1 29 29 PHE C C 13 172.107 0.1 . 1 . . . A 29 PHE C . 11527 1 108 . 1 1 29 29 PHE CA C 13 56.006 0.162 . 1 . . . A 29 PHE CA . 11527 1 109 . 1 1 29 29 PHE CB C 13 39.485 0.203 . 1 . . . A 29 PHE CB . 11527 1 110 . 1 1 29 29 PHE N N 15 119.907 0.2 . 1 . . . A 29 PHE N . 11527 1 111 . 1 1 30 30 VAL H H 1 7.303 0.009 . 1 . . . A 30 VAL H . 11527 1 112 . 1 1 30 30 VAL C C 13 173.333 0.1 . 1 . . . A 30 VAL C . 11527 1 113 . 1 1 30 30 VAL CA C 13 61.724 0.176 . 1 . . . A 30 VAL CA . 11527 1 114 . 1 1 30 30 VAL CB C 13 34.618 0.096 . 1 . . . A 30 VAL CB . 11527 1 115 . 1 1 30 30 VAL N N 15 118.517 0.2 . 1 . . . A 30 VAL N . 11527 1 116 . 1 1 31 31 LEU H H 1 8.598 0.007 . 1 . . . A 31 LEU H . 11527 1 117 . 1 1 31 31 LEU C C 13 173.893 0.1 . 1 . . . A 31 LEU C . 11527 1 118 . 1 1 31 31 LEU CA C 13 53.402 0.107 . 1 . . . A 31 LEU CA . 11527 1 119 . 1 1 31 31 LEU CB C 13 47.620 0.238 . 1 . . . A 31 LEU CB . 11527 1 120 . 1 1 31 31 LEU N N 15 131.998 0.2 . 1 . . . A 31 LEU N . 11527 1 121 . 1 1 32 32 GLU H H 1 9.419 0.004 . 1 . . . A 32 GLU H . 11527 1 122 . 1 1 32 32 GLU C C 13 174.307 0.1 . 1 . . . A 32 GLU C . 11527 1 123 . 1 1 32 32 GLU CA C 13 55.691 0.149 . 1 . . . A 32 GLU CA . 11527 1 124 . 1 1 32 32 GLU CB C 13 31.262 0.198 . 1 . . . A 32 GLU CB . 11527 1 125 . 1 1 32 32 GLU N N 15 128.027 0.2 . 1 . . . A 32 GLU N . 11527 1 126 . 1 1 33 33 HIS H H 1 9.162 0.003 . 1 . . . A 33 HIS H . 11527 1 127 . 1 1 33 33 HIS C C 13 173.371 0.1 . 1 . . . A 33 HIS C . 11527 1 128 . 1 1 33 33 HIS CA C 13 55.737 0.25 . 1 . . . A 33 HIS CA . 11527 1 129 . 1 1 33 33 HIS CB C 13 31.990 0.06 . 1 . . . A 33 HIS CB . 11527 1 130 . 1 1 33 33 HIS N N 15 130.553 0.2 . 1 . . . A 33 HIS N . 11527 1 131 . 1 1 34 34 ARG H H 1 7.663 0.003 . 1 . . . A 34 ARG H . 11527 1 132 . 1 1 34 34 ARG C C 13 174.604 0.1 . 1 . . . A 34 ARG C . 11527 1 133 . 1 1 34 34 ARG CA C 13 55.622 0.138 . 1 . . . A 34 ARG CA . 11527 1 134 . 1 1 34 34 ARG CB C 13 34.240 0.132 . 1 . . . A 34 ARG CB . 11527 1 135 . 1 1 34 34 ARG N N 15 125.529 0.2 . 1 . . . A 34 ARG N . 11527 1 136 . 1 1 35 35 SER H H 1 8.793 0.006 . 1 . . . A 35 SER H . 11527 1 137 . 1 1 35 35 SER C C 13 172.593 0.1 . 1 . . . A 35 SER C . 11527 1 138 . 1 1 35 35 SER CA C 13 58.117 0.201 . 1 . . . A 35 SER CA . 11527 1 139 . 1 1 35 35 SER CB C 13 65.142 0.294 . 1 . . . A 35 SER CB . 11527 1 140 . 1 1 35 35 SER N N 15 118.113 0.2 . 1 . . . A 35 SER N . 11527 1 141 . 1 1 36 36 VAL H H 1 8.189 0.004 . 1 . . . A 36 VAL H . 11527 1 142 . 1 1 36 36 VAL C C 13 175.462 0.1 . 1 . . . A 36 VAL C . 11527 1 143 . 1 1 36 36 VAL CA C 13 62.105 0.17 . 1 . . . A 36 VAL CA . 11527 1 144 . 1 1 36 36 VAL CB C 13 32.585 0.009 . 1 . . . A 36 VAL CB . 11527 1 145 . 1 1 36 36 VAL N N 15 120.199 0.2 . 1 . . . A 36 VAL N . 11527 1 146 . 1 1 37 37 GLN H H 1 8.591 0.009 . 1 . . . A 37 GLN H . 11527 1 147 . 1 1 37 37 GLN C C 13 174.269 0.1 . 1 . . . A 37 GLN C . 11527 1 148 . 1 1 37 37 GLN CA C 13 52.561 0.163 . 1 . . . A 37 GLN CA . 11527 1 149 . 1 1 37 37 GLN CB C 13 31.119 0.149 . 1 . . . A 37 GLN CB . 11527 1 150 . 1 1 37 37 GLN N N 15 126.121 0.2 . 1 . . . A 37 GLN N . 11527 1 151 . 1 1 38 38 GLU H H 1 8.468 0.008 . 1 . . . A 38 GLU H . 11527 1 152 . 1 1 38 38 GLU C C 13 175.392 0.1 . 1 . . . A 38 GLU C . 11527 1 153 . 1 1 38 38 GLU CA C 13 55.479 0.102 . 1 . . . A 38 GLU CA . 11527 1 154 . 1 1 38 38 GLU CB C 13 31.334 0.349 . 1 . . . A 38 GLU CB . 11527 1 155 . 1 1 38 38 GLU N N 15 122.559 0.2 . 1 . . . A 38 GLU N . 11527 1 156 . 1 1 39 39 GLU H H 1 8.735 0.003 . 1 . . . A 39 GLU H . 11527 1 157 . 1 1 39 39 GLU C C 13 175.201 0.1 . 1 . . . A 39 GLU C . 11527 1 158 . 1 1 39 39 GLU CA C 13 55.984 0.071 . 1 . . . A 39 GLU CA . 11527 1 159 . 1 1 39 39 GLU CB C 13 33.327 0.256 . 1 . . . A 39 GLU CB . 11527 1 160 . 1 1 39 39 GLU N N 15 125.776 0.2 . 1 . . . A 39 GLU N . 11527 1 161 . 1 1 40 40 ALA H H 1 9.335 0.005 . 1 . . . A 40 ALA H . 11527 1 162 . 1 1 40 40 ALA C C 13 175.994 0.1 . 1 . . . A 40 ALA C . 11527 1 163 . 1 1 40 40 ALA CA C 13 53.143 0.129 . 1 . . . A 40 ALA CA . 11527 1 164 . 1 1 40 40 ALA CB C 13 17.990 0.284 . 1 . . . A 40 ALA CB . 11527 1 165 . 1 1 40 40 ALA N N 15 131.287 0.2 . 1 . . . A 40 ALA N . 11527 1 166 . 1 1 41 41 GLY H H 1 8.374 0.006 . 1 . . . A 41 GLY H . 11527 1 167 . 1 1 41 41 GLY C C 13 173.906 0.1 . 1 . . . A 41 GLY C . 11527 1 168 . 1 1 41 41 GLY CA C 13 45.284 0.253 . 1 . . . A 41 GLY CA . 11527 1 169 . 1 1 41 41 GLY N N 15 104.138 0.2 . 1 . . . A 41 GLY N . 11527 1 170 . 1 1 42 42 PHE H H 1 7.907 0.006 . 1 . . . A 42 PHE H . 11527 1 171 . 1 1 42 42 PHE C C 13 174.628 0.1 . 1 . . . A 42 PHE C . 11527 1 172 . 1 1 42 42 PHE CA C 13 56.605 0.181 . 1 . . . A 42 PHE CA . 11527 1 173 . 1 1 42 42 PHE CB C 13 41.406 0.367 . 1 . . . A 42 PHE CB . 11527 1 174 . 1 1 42 42 PHE N N 15 120.540 0.2 . 1 . . . A 42 PHE N . 11527 1 175 . 1 1 43 43 HIS H H 1 8.626 0.006 . 1 . . . A 43 HIS H . 11527 1 176 . 1 1 43 43 HIS C C 13 174.571 0.1 . 1 . . . A 43 HIS C . 11527 1 177 . 1 1 43 43 HIS CA C 13 55.676 0.046 . 1 . . . A 43 HIS CA . 11527 1 178 . 1 1 43 43 HIS CB C 13 29.632 0.114 . 1 . . . A 43 HIS CB . 11527 1 179 . 1 1 43 43 HIS N N 15 120.863 0.2 . 1 . . . A 43 HIS N . 11527 1 180 . 1 1 44 44 ARG H H 1 8.918 0.006 . 1 . . . A 44 ARG H . 11527 1 181 . 1 1 44 44 ARG C C 13 174.698 0.1 . 1 . . . A 44 ARG C . 11527 1 182 . 1 1 44 44 ARG CA C 13 53.923 0.097 . 1 . . . A 44 ARG CA . 11527 1 183 . 1 1 44 44 ARG CB C 13 33.212 0.313 . 1 . . . A 44 ARG CB . 11527 1 184 . 1 1 44 44 ARG N N 15 123.589 0.2 . 1 . . . A 44 ARG N . 11527 1 185 . 1 1 45 45 GLN H H 1 8.677 0.006 . 1 . . . A 45 GLN H . 11527 1 186 . 1 1 45 45 GLN C C 13 175.222 0.1 . 1 . . . A 45 GLN C . 11527 1 187 . 1 1 45 45 GLN CA C 13 56.049 0.105 . 1 . . . A 45 GLN CA . 11527 1 188 . 1 1 45 45 GLN CB C 13 29.805 0.211 . 1 . . . A 45 GLN CB . 11527 1 189 . 1 1 45 45 GLN N N 15 123.259 0.2 . 1 . . . A 45 GLN N . 11527 1 190 . 1 1 46 46 ALA H H 1 9.175 0.005 . 1 . . . A 46 ALA H . 11527 1 191 . 1 1 46 46 ALA C C 13 175.751 0.1 . 1 . . . A 46 ALA C . 11527 1 192 . 1 1 46 46 ALA CA C 13 51.199 0.097 . 1 . . . A 46 ALA CA . 11527 1 193 . 1 1 46 46 ALA CB C 13 21.463 0.057 . 1 . . . A 46 ALA CB . 11527 1 194 . 1 1 46 46 ALA N N 15 130.289 0.2 . 1 . . . A 46 ALA N . 11527 1 195 . 1 1 47 47 TRP H H 1 8.483 0.02 . 1 . . . A 47 TRP H . 11527 1 196 . 1 1 47 47 TRP HE1 H 1 10.732 0.02 . 1 . . . A 47 TRP HE1 . 11527 1 197 . 1 1 47 47 TRP C C 13 179.173 0.1 . 1 . . . A 47 TRP C . 11527 1 198 . 1 1 47 47 TRP CA C 13 57.693 0.1 . 1 . . . A 47 TRP CA . 11527 1 199 . 1 1 47 47 TRP CB C 13 28.521 0.1 . 1 . . . A 47 TRP CB . 11527 1 200 . 1 1 47 47 TRP N N 15 122.843 0.2 . 1 . . . A 47 TRP N . 11527 1 201 . 1 1 47 47 TRP NE1 N 15 132.013 0.2 . 1 . . . A 47 TRP NE1 . 11527 1 202 . 1 1 48 48 CYS H H 1 8.309 0.003 . 1 . . . A 48 CYS H . 11527 1 203 . 1 1 48 48 CYS C C 13 175.115 0.1 . 1 . . . A 48 CYS C . 11527 1 204 . 1 1 48 48 CYS CA C 13 55.892 0.173 . 1 . . . A 48 CYS CA . 11527 1 205 . 1 1 48 48 CYS CB C 13 32.169 0.1 . 1 . . . A 48 CYS CB . 11527 1 206 . 1 1 48 48 CYS N N 15 124.589 0.2 . 1 . . . A 48 CYS N . 11527 1 207 . 1 1 49 49 GLN H H 1 8.163 0.007 . 1 . . . A 49 GLN H . 11527 1 208 . 1 1 49 49 GLN C C 13 171.588 0.1 . 1 . . . A 49 GLN C . 11527 1 209 . 1 1 49 49 GLN CA C 13 57.314 0.159 . 1 . . . A 49 GLN CA . 11527 1 210 . 1 1 49 49 GLN CB C 13 30.760 0.27 . 1 . . . A 49 GLN CB . 11527 1 211 . 1 1 49 49 GLN N N 15 118.337 0.2 . 1 . . . A 49 GLN N . 11527 1 212 . 1 1 50 50 MET H H 1 7.769 0.003 . 1 . . . A 50 MET H . 11527 1 213 . 1 1 50 50 MET CA C 13 54.773 0.1 . 1 . . . A 50 MET CA . 11527 1 214 . 1 1 50 50 MET CB C 13 29.337 0.1 . 1 . . . A 50 MET CB . 11527 1 215 . 1 1 50 50 MET N N 15 121.236 0.2 . 1 . . . A 50 MET N . 11527 1 216 . 1 1 51 51 PRO C C 13 174.691 0.1 . 1 . . . A 51 PRO C . 11527 1 217 . 1 1 51 51 PRO CA C 13 62.605 0.025 . 1 . . . A 51 PRO CA . 11527 1 218 . 1 1 51 51 PRO CB C 13 32.002 0.1 . 1 . . . A 51 PRO CB . 11527 1 219 . 1 1 52 52 VAL H H 1 8.525 0.005 . 1 . . . A 52 VAL H . 11527 1 220 . 1 1 52 52 VAL C C 13 174.522 0.1 . 1 . . . A 52 VAL C . 11527 1 221 . 1 1 52 52 VAL CA C 13 59.680 0.04 . 1 . . . A 52 VAL CA . 11527 1 222 . 1 1 52 52 VAL CB C 13 34.103 0.024 . 1 . . . A 52 VAL CB . 11527 1 223 . 1 1 52 52 VAL N N 15 124.976 0.2 . 1 . . . A 52 VAL N . 11527 1 224 . 1 1 53 53 ILE H H 1 8.258 0.011 . 1 . . . A 53 ILE H . 11527 1 225 . 1 1 53 53 ILE C C 13 173.661 0.1 . 1 . . . A 53 ILE C . 11527 1 226 . 1 1 53 53 ILE CA C 13 59.054 0.206 . 1 . . . A 53 ILE CA . 11527 1 227 . 1 1 53 53 ILE CB C 13 41.446 0.1 . 1 . . . A 53 ILE CB . 11527 1 228 . 1 1 53 53 ILE N N 15 125.063 0.2 . 1 . . . A 53 ILE N . 11527 1 229 . 1 1 54 54 VAL H H 1 8.821 0.005 . 1 . . . A 54 VAL H . 11527 1 230 . 1 1 54 54 VAL C C 13 176.199 0.1 . 1 . . . A 54 VAL C . 11527 1 231 . 1 1 54 54 VAL CA C 13 60.895 0.064 . 1 . . . A 54 VAL CA . 11527 1 232 . 1 1 54 54 VAL CB C 13 33.429 0.093 . 1 . . . A 54 VAL CB . 11527 1 233 . 1 1 54 54 VAL N N 15 127.438 0.2 . 1 . . . A 54 VAL N . 11527 1 234 . 1 1 55 55 SER H H 1 9.475 0.009 . 1 . . . A 55 SER H . 11527 1 235 . 1 1 55 55 SER C C 13 174.588 0.1 . 1 . . . A 55 SER C . 11527 1 236 . 1 1 55 55 SER CA C 13 58.196 0.093 . 1 . . . A 55 SER CA . 11527 1 237 . 1 1 55 55 SER CB C 13 65.245 0.246 . 1 . . . A 55 SER CB . 11527 1 238 . 1 1 55 55 SER N N 15 126.410 0.2 . 1 . . . A 55 SER N . 11527 1 239 . 1 1 56 56 GLY H H 1 8.255 0.007 . 1 . . . A 56 GLY H . 11527 1 240 . 1 1 56 56 GLY CA C 13 44.702 0.1 . 1 . . . A 56 GLY CA . 11527 1 241 . 1 1 56 56 GLY N N 15 110.211 0.2 . 1 . . . A 56 GLY N . 11527 1 242 . 1 1 57 57 HIS C C 13 177.927 0.1 . 1 . . . A 57 HIS C . 11527 1 243 . 1 1 57 57 HIS CA C 13 60.072 0.073 . 1 . . . A 57 HIS CA . 11527 1 244 . 1 1 57 57 HIS CB C 13 30.654 0.096 . 1 . . . A 57 HIS CB . 11527 1 245 . 1 1 58 58 GLU H H 1 9.321 0.006 . 1 . . . A 58 GLU H . 11527 1 246 . 1 1 58 58 GLU C C 13 177.624 0.1 . 1 . . . A 58 GLU C . 11527 1 247 . 1 1 58 58 GLU CA C 13 59.627 0.219 . 1 . . . A 58 GLU CA . 11527 1 248 . 1 1 58 58 GLU CB C 13 29.259 0.243 . 1 . . . A 58 GLU CB . 11527 1 249 . 1 1 58 58 GLU N N 15 121.027 0.2 . 1 . . . A 58 GLU N . 11527 1 250 . 1 1 59 59 ASN H H 1 7.972 0.005 . 1 . . . A 59 ASN H . 11527 1 251 . 1 1 59 59 ASN C C 13 175.397 0.1 . 1 . . . A 59 ASN C . 11527 1 252 . 1 1 59 59 ASN CA C 13 53.309 0.114 . 1 . . . A 59 ASN CA . 11527 1 253 . 1 1 59 59 ASN CB C 13 39.275 0.222 . 1 . . . A 59 ASN CB . 11527 1 254 . 1 1 59 59 ASN N N 15 115.587 0.2 . 1 . . . A 59 ASN N . 11527 1 255 . 1 1 60 60 GLN H H 1 7.371 0.012 . 1 . . . A 60 GLN H . 11527 1 256 . 1 1 60 60 GLN CA C 13 57.769 0.19 . 1 . . . A 60 GLN CA . 11527 1 257 . 1 1 60 60 GLN CB C 13 28.842 0.1 . 1 . . . A 60 GLN CB . 11527 1 258 . 1 1 60 60 GLN N N 15 116.369 0.2 . 1 . . . A 60 GLN N . 11527 1 259 . 1 1 61 61 ALA C C 13 180.774 0.1 . 1 . . . A 61 ALA C . 11527 1 260 . 1 1 61 61 ALA CA C 13 56.049 0.022 . 1 . . . A 61 ALA CA . 11527 1 261 . 1 1 61 61 ALA CB C 13 17.953 0.1 . 1 . . . A 61 ALA CB . 11527 1 262 . 1 1 62 62 ILE H H 1 7.917 0.009 . 1 . . . A 62 ILE H . 11527 1 263 . 1 1 62 62 ILE C C 13 177.262 0.1 . 1 . . . A 62 ILE C . 11527 1 264 . 1 1 62 62 ILE CA C 13 62.552 0.14 . 1 . . . A 62 ILE CA . 11527 1 265 . 1 1 62 62 ILE CB C 13 38.252 0.263 . 1 . . . A 62 ILE CB . 11527 1 266 . 1 1 62 62 ILE N N 15 117.571 0.2 . 1 . . . A 62 ILE N . 11527 1 267 . 1 1 63 63 THR H H 1 7.494 0.006 . 1 . . . A 63 THR H . 11527 1 268 . 1 1 63 63 THR C C 13 176.648 0.1 . 1 . . . A 63 THR C . 11527 1 269 . 1 1 63 63 THR CA C 13 63.959 0.197 . 1 . . . A 63 THR CA . 11527 1 270 . 1 1 63 63 THR CB C 13 69.010 0.149 . 1 . . . A 63 THR CB . 11527 1 271 . 1 1 63 63 THR N N 15 110.596 0.2 . 1 . . . A 63 THR N . 11527 1 272 . 1 1 64 64 HIS H H 1 7.575 0.007 . 1 . . . A 64 HIS H . 11527 1 273 . 1 1 64 64 HIS C C 13 175.682 0.1 . 1 . . . A 64 HIS C . 11527 1 274 . 1 1 64 64 HIS CA C 13 58.151 0.066 . 1 . . . A 64 HIS CA . 11527 1 275 . 1 1 64 64 HIS CB C 13 29.521 0.43 . 1 . . . A 64 HIS CB . 11527 1 276 . 1 1 64 64 HIS N N 15 120.758 0.2 . 1 . . . A 64 HIS N . 11527 1 277 . 1 1 65 65 SER H H 1 7.711 0.004 . 1 . . . A 65 SER H . 11527 1 278 . 1 1 65 65 SER C C 13 173.086 0.1 . 1 . . . A 65 SER C . 11527 1 279 . 1 1 65 65 SER CA C 13 58.649 0.095 . 1 . . . A 65 SER CA . 11527 1 280 . 1 1 65 65 SER CB C 13 64.214 0.146 . 1 . . . A 65 SER CB . 11527 1 281 . 1 1 65 65 SER N N 15 113.953 0.2 . 1 . . . A 65 SER N . 11527 1 282 . 1 1 66 66 ILE H H 1 6.886 0.007 . 1 . . . A 66 ILE H . 11527 1 283 . 1 1 66 66 ILE C C 13 173.801 0.1 . 1 . . . A 66 ILE C . 11527 1 284 . 1 1 66 66 ILE CA C 13 61.385 0.123 . 1 . . . A 66 ILE CA . 11527 1 285 . 1 1 66 66 ILE CB C 13 38.398 0.345 . 1 . . . A 66 ILE CB . 11527 1 286 . 1 1 66 66 ILE N N 15 119.800 0.2 . 1 . . . A 66 ILE N . 11527 1 287 . 1 1 67 67 THR H H 1 8.296 0.002 . 1 . . . A 67 THR H . 11527 1 288 . 1 1 67 67 THR C C 13 174.224 0.1 . 1 . . . A 67 THR C . 11527 1 289 . 1 1 67 67 THR CA C 13 58.635 0.093 . 1 . . . A 67 THR CA . 11527 1 290 . 1 1 67 67 THR CB C 13 71.187 0.259 . 1 . . . A 67 THR CB . 11527 1 291 . 1 1 67 67 THR N N 15 118.582 0.2 . 1 . . . A 67 THR N . 11527 1 292 . 1 1 68 68 VAL H H 1 8.152 0.004 . 1 . . . A 68 VAL H . 11527 1 293 . 1 1 68 68 VAL C C 13 177.213 0.1 . 1 . . . A 68 VAL C . 11527 1 294 . 1 1 68 68 VAL CA C 13 65.493 0.17 . 1 . . . A 68 VAL CA . 11527 1 295 . 1 1 68 68 VAL CB C 13 31.192 0.106 . 1 . . . A 68 VAL CB . 11527 1 296 . 1 1 68 68 VAL N N 15 121.984 0.2 . 1 . . . A 68 VAL N . 11527 1 297 . 1 1 69 69 GLY H H 1 8.937 0.008 . 1 . . . A 69 GLY H . 11527 1 298 . 1 1 69 69 GLY C C 13 174.929 0.1 . 1 . . . A 69 GLY C . 11527 1 299 . 1 1 69 69 GLY CA C 13 44.991 0.479 . 1 . . . A 69 GLY CA . 11527 1 300 . 1 1 69 69 GLY N N 15 117.157 0.2 . 1 . . . A 69 GLY N . 11527 1 301 . 1 1 70 70 SER H H 1 8.202 0.009 . 1 . . . A 70 SER H . 11527 1 302 . 1 1 70 70 SER C C 13 172.762 0.1 . 1 . . . A 70 SER C . 11527 1 303 . 1 1 70 70 SER CA C 13 61.327 0.105 . 1 . . . A 70 SER CA . 11527 1 304 . 1 1 70 70 SER CB C 13 63.581 0.144 . 1 . . . A 70 SER CB . 11527 1 305 . 1 1 70 70 SER N N 15 119.147 0.2 . 1 . . . A 70 SER N . 11527 1 306 . 1 1 71 71 ARG H H 1 8.632 0.005 . 1 . . . A 71 ARG H . 11527 1 307 . 1 1 71 71 ARG C C 13 175.809 0.1 . 1 . . . A 71 ARG C . 11527 1 308 . 1 1 71 71 ARG CA C 13 55.580 0.052 . 1 . . . A 71 ARG CA . 11527 1 309 . 1 1 71 71 ARG CB C 13 31.116 0.217 . 1 . . . A 71 ARG CB . 11527 1 310 . 1 1 71 71 ARG N N 15 126.397 0.2 . 1 . . . A 71 ARG N . 11527 1 311 . 1 1 72 72 ILE H H 1 8.438 0.007 . 1 . . . A 72 ILE H . 11527 1 312 . 1 1 72 72 ILE C C 13 174.292 0.1 . 1 . . . A 72 ILE C . 11527 1 313 . 1 1 72 72 ILE CA C 13 59.037 0.126 . 1 . . . A 72 ILE CA . 11527 1 314 . 1 1 72 72 ILE CB C 13 43.649 0.183 . 1 . . . A 72 ILE CB . 11527 1 315 . 1 1 72 72 ILE N N 15 117.367 0.2 . 1 . . . A 72 ILE N . 11527 1 316 . 1 1 73 73 THR H H 1 8.753 0.006 . 1 . . . A 73 THR H . 11527 1 317 . 1 1 73 73 THR C C 13 173.361 0.1 . 1 . . . A 73 THR C . 11527 1 318 . 1 1 73 73 THR CA C 13 62.421 0.196 . 1 . . . A 73 THR CA . 11527 1 319 . 1 1 73 73 THR CB C 13 70.587 0.358 . 1 . . . A 73 THR CB . 11527 1 320 . 1 1 73 73 THR N N 15 117.181 0.2 . 1 . . . A 73 THR N . 11527 1 321 . 1 1 74 74 VAL H H 1 8.737 0.004 . 1 . . . A 74 VAL H . 11527 1 322 . 1 1 74 74 VAL C C 13 172.939 0.1 . 1 . . . A 74 VAL C . 11527 1 323 . 1 1 74 74 VAL CA C 13 59.987 0.164 . 1 . . . A 74 VAL CA . 11527 1 324 . 1 1 74 74 VAL CB C 13 34.888 0.347 . 1 . . . A 74 VAL CB . 11527 1 325 . 1 1 74 74 VAL N N 15 126.292 0.2 . 1 . . . A 74 VAL N . 11527 1 326 . 1 1 75 75 GLN H H 1 8.422 0.008 . 1 . . . A 75 GLN H . 11527 1 327 . 1 1 75 75 GLN C C 13 176.312 0.1 . 1 . . . A 75 GLN C . 11527 1 328 . 1 1 75 75 GLN CA C 13 53.042 0.075 . 1 . . . A 75 GLN CA . 11527 1 329 . 1 1 75 75 GLN CB C 13 32.756 0.142 . 1 . . . A 75 GLN CB . 11527 1 330 . 1 1 75 75 GLN N N 15 123.307 0.2 . 1 . . . A 75 GLN N . 11527 1 331 . 1 1 76 76 GLY H H 1 8.868 0.005 . 1 . . . A 76 GLY H . 11527 1 332 . 1 1 76 76 GLY C C 13 170.414 0.1 . 1 . . . A 76 GLY C . 11527 1 333 . 1 1 76 76 GLY CA C 13 46.687 0.139 . 1 . . . A 76 GLY CA . 11527 1 334 . 1 1 76 76 GLY N N 15 114.535 0.2 . 1 . . . A 76 GLY N . 11527 1 335 . 1 1 77 77 PHE H H 1 7.622 0.006 . 1 . . . A 77 PHE H . 11527 1 336 . 1 1 77 77 PHE C C 13 173.615 0.1 . 1 . . . A 77 PHE C . 11527 1 337 . 1 1 77 77 PHE CA C 13 54.224 0.21 . 1 . . . A 77 PHE CA . 11527 1 338 . 1 1 77 77 PHE CB C 13 41.573 0.21 . 1 . . . A 77 PHE CB . 11527 1 339 . 1 1 77 77 PHE N N 15 118.082 0.2 . 1 . . . A 77 PHE N . 11527 1 340 . 1 1 78 78 ILE H H 1 9.142 0.008 . 1 . . . A 78 ILE H . 11527 1 341 . 1 1 78 78 ILE C C 13 175.575 0.1 . 1 . . . A 78 ILE C . 11527 1 342 . 1 1 78 78 ILE CA C 13 59.190 0.141 . 1 . . . A 78 ILE CA . 11527 1 343 . 1 1 78 78 ILE CB C 13 41.600 0.326 . 1 . . . A 78 ILE CB . 11527 1 344 . 1 1 78 78 ILE N N 15 118.640 0.2 . 1 . . . A 78 ILE N . 11527 1 345 . 1 1 79 79 SER H H 1 8.444 0.011 . 1 . . . A 79 SER H . 11527 1 346 . 1 1 79 79 SER C C 13 172.849 0.1 . 1 . . . A 79 SER C . 11527 1 347 . 1 1 79 79 SER CA C 13 57.359 0.085 . 1 . . . A 79 SER CA . 11527 1 348 . 1 1 79 79 SER CB C 13 65.900 0.25 . 1 . . . A 79 SER CB . 11527 1 349 . 1 1 79 79 SER N N 15 114.067 0.2 . 1 . . . A 79 SER N . 11527 1 350 . 1 1 80 80 CYS H H 1 8.828 0.009 . 1 . . . A 80 CYS H . 11527 1 351 . 1 1 80 80 CYS C C 13 174.240 0.1 . 1 . . . A 80 CYS C . 11527 1 352 . 1 1 80 80 CYS CA C 13 58.256 0.091 . 1 . . . A 80 CYS CA . 11527 1 353 . 1 1 80 80 CYS CB C 13 29.151 0.268 . 1 . . . A 80 CYS CB . 11527 1 354 . 1 1 80 80 CYS N N 15 124.091 0.2 . 1 . . . A 80 CYS N . 11527 1 355 . 1 1 81 81 HIS H H 1 9.028 0.008 . 1 . . . A 81 HIS H . 11527 1 356 . 1 1 81 81 HIS C C 13 173.914 0.1 . 1 . . . A 81 HIS C . 11527 1 357 . 1 1 81 81 HIS CA C 13 55.018 0.145 . 1 . . . A 81 HIS CA . 11527 1 358 . 1 1 81 81 HIS CB C 13 32.012 0.218 . 1 . . . A 81 HIS CB . 11527 1 359 . 1 1 81 81 HIS N N 15 126.560 0.2 . 1 . . . A 81 HIS N . 11527 1 360 . 1 1 82 82 LYS H H 1 8.647 0.001 . 1 . . . A 82 LYS H . 11527 1 361 . 1 1 82 82 LYS CA C 13 56.559 0.1 . 1 . . . A 82 LYS CA . 11527 1 362 . 1 1 82 82 LYS CB C 13 33.634 0.1 . 1 . . . A 82 LYS CB . 11527 1 363 . 1 1 82 82 LYS N N 15 125.827 0.2 . 1 . . . A 82 LYS N . 11527 1 364 . 1 1 83 83 ALA C C 13 178.285 0.1 . 1 . . . A 83 ALA C . 11527 1 365 . 1 1 83 83 ALA CA C 13 51.070 0.042 . 1 . . . A 83 ALA CA . 11527 1 366 . 1 1 83 83 ALA CB C 13 21.023 0.139 . 1 . . . A 83 ALA CB . 11527 1 367 . 1 1 84 84 LYS H H 1 8.520 0.008 . 1 . . . A 84 LYS H . 11527 1 368 . 1 1 84 84 LYS C C 13 177.188 0.1 . 1 . . . A 84 LYS C . 11527 1 369 . 1 1 84 84 LYS CA C 13 58.541 0.171 . 1 . . . A 84 LYS CA . 11527 1 370 . 1 1 84 84 LYS CB C 13 32.326 0.069 . 1 . . . A 84 LYS CB . 11527 1 371 . 1 1 84 84 LYS N N 15 121.895 0.2 . 1 . . . A 84 LYS N . 11527 1 372 . 1 1 85 85 ASN H H 1 8.030 0.006 . 1 . . . A 85 ASN H . 11527 1 373 . 1 1 85 85 ASN C C 13 175.773 0.1 . 1 . . . A 85 ASN C . 11527 1 374 . 1 1 85 85 ASN CA C 13 53.083 0.179 . 1 . . . A 85 ASN CA . 11527 1 375 . 1 1 85 85 ASN CB C 13 37.603 0.202 . 1 . . . A 85 ASN CB . 11527 1 376 . 1 1 85 85 ASN N N 15 115.578 0.2 . 1 . . . A 85 ASN N . 11527 1 377 . 1 1 86 86 GLY H H 1 8.034 0.005 . 1 . . . A 86 GLY H . 11527 1 378 . 1 1 86 86 GLY C C 13 174.074 0.1 . 1 . . . A 86 GLY C . 11527 1 379 . 1 1 86 86 GLY CA C 13 45.494 0.212 . 1 . . . A 86 GLY CA . 11527 1 380 . 1 1 86 86 GLY N N 15 107.556 0.2 . 1 . . . A 86 GLY N . 11527 1 381 . 1 1 87 87 LEU H H 1 7.411 0.006 . 1 . . . A 87 LEU H . 11527 1 382 . 1 1 87 87 LEU C C 13 176.500 0.1 . 1 . . . A 87 LEU C . 11527 1 383 . 1 1 87 87 LEU CA C 13 54.776 0.142 . 1 . . . A 87 LEU CA . 11527 1 384 . 1 1 87 87 LEU CB C 13 42.602 0.291 . 1 . . . A 87 LEU CB . 11527 1 385 . 1 1 87 87 LEU N N 15 122.033 0.2 . 1 . . . A 87 LEU N . 11527 1 386 . 1 1 88 88 SER H H 1 8.289 0.004 . 1 . . . A 88 SER H . 11527 1 387 . 1 1 88 88 SER C C 13 173.706 0.1 . 1 . . . A 88 SER C . 11527 1 388 . 1 1 88 88 SER CA C 13 58.286 0.165 . 1 . . . A 88 SER CA . 11527 1 389 . 1 1 88 88 SER CB C 13 64.950 0.152 . 1 . . . A 88 SER CB . 11527 1 390 . 1 1 88 88 SER N N 15 117.724 0.2 . 1 . . . A 88 SER N . 11527 1 391 . 1 1 89 89 LYS H H 1 8.659 0.004 . 1 . . . A 89 LYS H . 11527 1 392 . 1 1 89 89 LYS C C 13 174.686 0.1 . 1 . . . A 89 LYS C . 11527 1 393 . 1 1 89 89 LYS CA C 13 55.186 0.05 . 1 . . . A 89 LYS CA . 11527 1 394 . 1 1 89 89 LYS CB C 13 35.560 0.307 . 1 . . . A 89 LYS CB . 11527 1 395 . 1 1 89 89 LYS N N 15 124.237 0.2 . 1 . . . A 89 LYS N . 11527 1 396 . 1 1 90 90 MET H H 1 8.183 0.006 . 1 . . . A 90 MET H . 11527 1 397 . 1 1 90 90 MET C C 13 174.810 0.1 . 1 . . . A 90 MET C . 11527 1 398 . 1 1 90 90 MET CA C 13 55.212 0.159 . 1 . . . A 90 MET CA . 11527 1 399 . 1 1 90 90 MET CB C 13 33.553 0.176 . 1 . . . A 90 MET CB . 11527 1 400 . 1 1 90 90 MET N N 15 125.194 0.2 . 1 . . . A 90 MET N . 11527 1 401 . 1 1 91 91 VAL H H 1 8.497 0.003 . 1 . . . A 91 VAL H . 11527 1 402 . 1 1 91 91 VAL C C 13 173.443 0.1 . 1 . . . A 91 VAL C . 11527 1 403 . 1 1 91 91 VAL CA C 13 60.431 0.012 . 1 . . . A 91 VAL CA . 11527 1 404 . 1 1 91 91 VAL CB C 13 35.960 0.1 . 1 . . . A 91 VAL CB . 11527 1 405 . 1 1 91 91 VAL N N 15 121.704 0.2 . 1 . . . A 91 VAL N . 11527 1 406 . 1 1 92 92 LEU H H 1 8.231 0.009 . 1 . . . A 92 LEU H . 11527 1 407 . 1 1 92 92 LEU C C 13 174.178 0.1 . 1 . . . A 92 LEU C . 11527 1 408 . 1 1 92 92 LEU CA C 13 53.497 0.179 . 1 . . . A 92 LEU CA . 11527 1 409 . 1 1 92 92 LEU CB C 13 43.204 0.325 . 1 . . . A 92 LEU CB . 11527 1 410 . 1 1 92 92 LEU N N 15 127.648 0.2 . 1 . . . A 92 LEU N . 11527 1 411 . 1 1 93 93 HIS H H 1 9.019 0.005 . 1 . . . A 93 HIS H . 11527 1 412 . 1 1 93 93 HIS C C 13 173.754 0.1 . 1 . . . A 93 HIS C . 11527 1 413 . 1 1 93 93 HIS CA C 13 54.371 0.086 . 1 . . . A 93 HIS CA . 11527 1 414 . 1 1 93 93 HIS CB C 13 26.922 0.079 . 1 . . . A 93 HIS CB . 11527 1 415 . 1 1 93 93 HIS N N 15 128.958 0.2 . 1 . . . A 93 HIS N . 11527 1 416 . 1 1 94 94 ALA H H 1 8.391 0.005 . 1 . . . A 94 ALA H . 11527 1 417 . 1 1 94 94 ALA C C 13 176.400 0.1 . 1 . . . A 94 ALA C . 11527 1 418 . 1 1 94 94 ALA CA C 13 53.474 0.172 . 1 . . . A 94 ALA CA . 11527 1 419 . 1 1 94 94 ALA CB C 13 20.948 0.229 . 1 . . . A 94 ALA CB . 11527 1 420 . 1 1 94 94 ALA N N 15 126.710 0.2 . 1 . . . A 94 ALA N . 11527 1 421 . 1 1 95 95 GLU H H 1 9.568 0.002 . 1 . . . A 95 GLU H . 11527 1 422 . 1 1 95 95 GLU C C 13 176.242 0.1 . 1 . . . A 95 GLU C . 11527 1 423 . 1 1 95 95 GLU CA C 13 56.983 0.064 . 1 . . . A 95 GLU CA . 11527 1 424 . 1 1 95 95 GLU CB C 13 32.356 0.251 . 1 . . . A 95 GLU CB . 11527 1 425 . 1 1 95 95 GLU N N 15 122.858 0.2 . 1 . . . A 95 GLU N . 11527 1 426 . 1 1 96 96 GLN H H 1 7.922 0.006 . 1 . . . A 96 GLN H . 11527 1 427 . 1 1 96 96 GLN C C 13 174.084 0.1 . 1 . . . A 96 GLN C . 11527 1 428 . 1 1 96 96 GLN CA C 13 55.418 0.05 . 1 . . . A 96 GLN CA . 11527 1 429 . 1 1 96 96 GLN CB C 13 33.009 0.066 . 1 . . . A 96 GLN CB . 11527 1 430 . 1 1 96 96 GLN N N 15 117.574 0.2 . 1 . . . A 96 GLN N . 11527 1 431 . 1 1 97 97 ILE H H 1 8.505 0.005 . 1 . . . A 97 ILE H . 11527 1 432 . 1 1 97 97 ILE C C 13 173.400 0.1 . 1 . . . A 97 ILE C . 11527 1 433 . 1 1 97 97 ILE CA C 13 60.559 0.092 . 1 . . . A 97 ILE CA . 11527 1 434 . 1 1 97 97 ILE CB C 13 41.809 0.215 . 1 . . . A 97 ILE CB . 11527 1 435 . 1 1 97 97 ILE N N 15 123.567 0.2 . 1 . . . A 97 ILE N . 11527 1 436 . 1 1 98 98 GLU H H 1 8.688 0.006 . 1 . . . A 98 GLU H . 11527 1 437 . 1 1 98 98 GLU C C 13 175.162 0.1 . 1 . . . A 98 GLU C . 11527 1 438 . 1 1 98 98 GLU CA C 13 54.477 0.05 . 1 . . . A 98 GLU CA . 11527 1 439 . 1 1 98 98 GLU CB C 13 33.430 0.1 . 1 . . . A 98 GLU CB . 11527 1 440 . 1 1 98 98 GLU N N 15 126.131 0.2 . 1 . . . A 98 GLU N . 11527 1 441 . 1 1 99 99 LEU H H 1 8.700 0.007 . 1 . . . A 99 LEU H . 11527 1 442 . 1 1 99 99 LEU C C 13 176.697 0.1 . 1 . . . A 99 LEU C . 11527 1 443 . 1 1 99 99 LEU CA C 13 55.111 0.061 . 1 . . . A 99 LEU CA . 11527 1 444 . 1 1 99 99 LEU CB C 13 41.755 0.239 . 1 . . . A 99 LEU CB . 11527 1 445 . 1 1 99 99 LEU N N 15 126.782 0.2 . 1 . . . A 99 LEU N . 11527 1 446 . 1 1 100 100 ILE H H 1 7.988 0.01 . 1 . . . A 100 ILE H . 11527 1 447 . 1 1 100 100 ILE C C 13 175.425 0.1 . 1 . . . A 100 ILE C . 11527 1 448 . 1 1 100 100 ILE CA C 13 61.304 0.132 . 1 . . . A 100 ILE CA . 11527 1 449 . 1 1 100 100 ILE CB C 13 38.906 0.243 . 1 . . . A 100 ILE CB . 11527 1 450 . 1 1 100 100 ILE N N 15 123.740 0.2 . 1 . . . A 100 ILE N . 11527 1 451 . 1 1 101 101 ASP H H 1 8.263 0.006 . 1 . . . A 101 ASP H . 11527 1 452 . 1 1 101 101 ASP C C 13 175.925 0.1 . 1 . . . A 101 ASP C . 11527 1 453 . 1 1 101 101 ASP CA C 13 54.216 0.131 . 1 . . . A 101 ASP CA . 11527 1 454 . 1 1 101 101 ASP CB C 13 41.889 0.221 . 1 . . . A 101 ASP CB . 11527 1 455 . 1 1 101 101 ASP N N 15 124.207 0.2 . 1 . . . A 101 ASP N . 11527 1 456 . 1 1 102 102 SER H H 1 8.133 0.005 . 1 . . . A 102 SER H . 11527 1 457 . 1 1 102 102 SER C C 13 174.850 0.1 . 1 . . . A 102 SER C . 11527 1 458 . 1 1 102 102 SER CA C 13 58.640 0.112 . 1 . . . A 102 SER CA . 11527 1 459 . 1 1 102 102 SER CB C 13 64.139 0.206 . 1 . . . A 102 SER CB . 11527 1 460 . 1 1 102 102 SER N N 15 117.054 0.2 . 1 . . . A 102 SER N . 11527 1 461 . 1 1 103 103 GLY H H 1 8.342 0.004 . 1 . . . A 103 GLY H . 11527 1 462 . 1 1 103 103 GLY C C 13 172.993 0.1 . 1 . . . A 103 GLY C . 11527 1 463 . 1 1 103 103 GLY CA C 13 45.533 0.241 . 1 . . . A 103 GLY CA . 11527 1 464 . 1 1 103 103 GLY N N 15 111.764 0.2 . 1 . . . A 103 GLY N . 11527 1 465 . 1 1 104 104 ASP H H 1 7.765 0.006 . 1 . . . A 104 ASP H . 11527 1 466 . 1 1 104 104 ASP CA C 13 55.877 0.179 . 1 . . . A 104 ASP CA . 11527 1 467 . 1 1 104 104 ASP CB C 13 42.644 0.1 . 1 . . . A 104 ASP CB . 11527 1 468 . 1 1 104 104 ASP N N 15 126.377 0.2 . 1 . . . A 104 ASP N . 11527 1 stop_ save_