data_18651 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18651 _Entry.Title ; 13C and 15N chemical shifts for Shigella Flexneri MxiH Type three secretion system needle subunit ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-08 _Entry.Accession_date 2012-08-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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.Entry_ID 1 Jean-Philippe Demers . . . 18651 2 Nikolaos Sgourakis . G. . 18651 3 Rashmi Gupta . . . 18651 4 Antoine Loquet . . . 18651 5 Karin Giller . . . 18651 6 Dietmar Riedel . . . 18651 7 Britta Laube . . . 18651 8 Michael Kolbe . . . 18651 9 David Baker . . . 18651 10 Stefan Becker . . . 18651 11 Adam Lange . . . 18651 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Solid-State NMR, Department of NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry' . 18651 2 . 'Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health' . 18651 3 . 'Department for Cellular Microbiology, Max Planck Institute for Infection Biology' . 18651 4 . 'Laboratory for Electron Microscopy, Max Planck Institute for Biophysical Chemistry' . 18651 5 . 'Core Facility Microscopy, Max Planck Institute for Infection Biology' . 18651 6 . 'Department of Biochemistry, University of Washington' . 18651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 387 18651 '15N chemical shifts' 100 18651 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 3 . . 2013-07-23 2012-08-08 update author 'update assignments, etc.' 18651 2 . . 2013-04-15 2012-08-08 update author 'update entry citation' 18651 1 . . 2013-02-14 2012-08-08 original author 'original release' 18651 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18651 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.ppat.1003245 _Citation.PubMed_ID 23555258 _Citation.Full_citation . _Citation.Title 'The Common Structural Architecture of Shigella flexneri and Salmonella typhimurium Type Three Secretion Needles' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 3 _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 e1003245 _Citation.Page_last e1003245 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Jean-Philippe Demers . . . 18651 1 2 Nikolaos Sgourakis . G. . 18651 1 3 Rashmi Gupta . . . 18651 1 4 Antoine Loquet . . . 18651 1 5 Karin Giller . . . 18651 1 6 Dietmar Riedel . . . 18651 1 7 Britta Laube . . . 18651 1 8 Michael Kolbe . . . 18651 1 9 David Baker . . . 18651 1 10 Stefan Becker . . . 18651 1 11 Adam Lange . . . 18651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18651 _Assembly.ID 1 _Assembly.Name 'MxiH needle' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'MxiH needle' 1 $MxiH A . yes native no no . . . 18651 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID pathogenesis 18651 1 'protein transport' 18651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MxiH _Entity.Sf_category entity _Entity.Sf_framecode MxiH _Entity.Entry_ID 18651 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MxiH _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 ; GHMSVTVPDKDWTLSSLSET FDDGTQTLQGQLTSALNALA ENPSNPQLLAEYQSKLSEYT LYRNAQSNTVKVIKDVDAAI IQNFR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1,G 0,H 1,M ; _Entity.Polymer_author_seq_details ; The sequence employed in this study is found in S. flexneri serotype 6. After protease cleavage of the N-terminal His tag, the released MxiH protein contains the non-native N-terminal residues glycine and histidine. ; _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 85 _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 9389.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 UNP Q6XVY0_SHIFL . . . . . . . . . . . . . . . . 18651 1 2 no PDB 2MME . "Hybrid Structure Of The Shigella Flexneri Mxih Type Three Secretion System Needle" . . . . . 100.00 85 100.00 100.00 4.48e-54 . . . . 18651 1 3 no GB AAP79000 . "MxiH [Shigella flexneri]" . . . . . 97.65 83 100.00 100.00 1.00e-51 . . . . 18651 1 4 no GB ACD06130 . "type III secretion apparatus needle protein mxiH [Shigella boydii CDC 3083-94]" . . . . . 97.65 83 97.59 98.80 8.35e-50 . . . . 18651 1 5 no GB KHQ70608 . "protein MxiH [Shigella flexneri]" . . . . . 97.65 83 100.00 100.00 1.00e-51 . . . . 18651 1 6 no GB KIZ60406 . "protein MxiH [Escherichia coli]" . . . . . 97.65 83 100.00 100.00 1.00e-51 . . . . 18651 1 7 no REF WP_012421721 . "MULTISPECIES: type III secretion system needle complex protein PrgI [Shigella]" . . . . . 97.65 83 97.59 98.80 8.35e-50 . . . . 18651 1 8 no REF WP_032324888 . "MULTISPECIES: protein MxiH [Enterobacteriaceae]" . . . . . 97.65 83 100.00 100.00 1.00e-51 . . . . 18651 1 9 no REF WP_039064401 . "protein MxiH [Shigella boydii]" . . . . . 97.65 83 98.80 98.80 1.16e-50 . . . . 18651 1 10 no REF WP_046891853 . "protein MxiH [Shigella sonnei]" . . . . . 97.65 83 98.80 100.00 2.53e-51 . . . . 18651 1 11 no REF WP_047204460 . "protein MxiH [Shigella dysenteriae]" . . . . . 97.65 83 98.80 98.80 4.56e-51 . . . . 18651 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID pathogenesis 18651 1 'protein transport' 18651 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 GLY . 18651 1 2 0 HIS . 18651 1 3 1 MET . 18651 1 4 2 SER . 18651 1 5 3 VAL . 18651 1 6 4 THR . 18651 1 7 5 VAL . 18651 1 8 6 PRO . 18651 1 9 7 ASP . 18651 1 10 8 LYS . 18651 1 11 9 ASP . 18651 1 12 10 TRP . 18651 1 13 11 THR . 18651 1 14 12 LEU . 18651 1 15 13 SER . 18651 1 16 14 SER . 18651 1 17 15 LEU . 18651 1 18 16 SER . 18651 1 19 17 GLU . 18651 1 20 18 THR . 18651 1 21 19 PHE . 18651 1 22 20 ASP . 18651 1 23 21 ASP . 18651 1 24 22 GLY . 18651 1 25 23 THR . 18651 1 26 24 GLN . 18651 1 27 25 THR . 18651 1 28 26 LEU . 18651 1 29 27 GLN . 18651 1 30 28 GLY . 18651 1 31 29 GLN . 18651 1 32 30 LEU . 18651 1 33 31 THR . 18651 1 34 32 SER . 18651 1 35 33 ALA . 18651 1 36 34 LEU . 18651 1 37 35 ASN . 18651 1 38 36 ALA . 18651 1 39 37 LEU . 18651 1 40 38 ALA . 18651 1 41 39 GLU . 18651 1 42 40 ASN . 18651 1 43 41 PRO . 18651 1 44 42 SER . 18651 1 45 43 ASN . 18651 1 46 44 PRO . 18651 1 47 45 GLN . 18651 1 48 46 LEU . 18651 1 49 47 LEU . 18651 1 50 48 ALA . 18651 1 51 49 GLU . 18651 1 52 50 TYR . 18651 1 53 51 GLN . 18651 1 54 52 SER . 18651 1 55 53 LYS . 18651 1 56 54 LEU . 18651 1 57 55 SER . 18651 1 58 56 GLU . 18651 1 59 57 TYR . 18651 1 60 58 THR . 18651 1 61 59 LEU . 18651 1 62 60 TYR . 18651 1 63 61 ARG . 18651 1 64 62 ASN . 18651 1 65 63 ALA . 18651 1 66 64 GLN . 18651 1 67 65 SER . 18651 1 68 66 ASN . 18651 1 69 67 THR . 18651 1 70 68 VAL . 18651 1 71 69 LYS . 18651 1 72 70 VAL . 18651 1 73 71 ILE . 18651 1 74 72 LYS . 18651 1 75 73 ASP . 18651 1 76 74 VAL . 18651 1 77 75 ASP . 18651 1 78 76 ALA . 18651 1 79 77 ALA . 18651 1 80 78 ILE . 18651 1 81 79 ILE . 18651 1 82 80 GLN . 18651 1 83 81 ASN . 18651 1 84 82 PHE . 18651 1 85 83 ARG . 18651 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18651 1 . HIS 2 2 18651 1 . MET 3 3 18651 1 . SER 4 4 18651 1 . VAL 5 5 18651 1 . THR 6 6 18651 1 . VAL 7 7 18651 1 . PRO 8 8 18651 1 . ASP 9 9 18651 1 . LYS 10 10 18651 1 . ASP 11 11 18651 1 . TRP 12 12 18651 1 . THR 13 13 18651 1 . LEU 14 14 18651 1 . SER 15 15 18651 1 . SER 16 16 18651 1 . LEU 17 17 18651 1 . SER 18 18 18651 1 . GLU 19 19 18651 1 . THR 20 20 18651 1 . PHE 21 21 18651 1 . ASP 22 22 18651 1 . ASP 23 23 18651 1 . GLY 24 24 18651 1 . THR 25 25 18651 1 . GLN 26 26 18651 1 . THR 27 27 18651 1 . LEU 28 28 18651 1 . GLN 29 29 18651 1 . GLY 30 30 18651 1 . GLN 31 31 18651 1 . LEU 32 32 18651 1 . THR 33 33 18651 1 . SER 34 34 18651 1 . ALA 35 35 18651 1 . LEU 36 36 18651 1 . ASN 37 37 18651 1 . ALA 38 38 18651 1 . LEU 39 39 18651 1 . ALA 40 40 18651 1 . GLU 41 41 18651 1 . ASN 42 42 18651 1 . PRO 43 43 18651 1 . SER 44 44 18651 1 . ASN 45 45 18651 1 . PRO 46 46 18651 1 . GLN 47 47 18651 1 . LEU 48 48 18651 1 . LEU 49 49 18651 1 . ALA 50 50 18651 1 . GLU 51 51 18651 1 . TYR 52 52 18651 1 . GLN 53 53 18651 1 . SER 54 54 18651 1 . LYS 55 55 18651 1 . LEU 56 56 18651 1 . SER 57 57 18651 1 . GLU 58 58 18651 1 . TYR 59 59 18651 1 . THR 60 60 18651 1 . LEU 61 61 18651 1 . TYR 62 62 18651 1 . ARG 63 63 18651 1 . ASN 64 64 18651 1 . ALA 65 65 18651 1 . GLN 66 66 18651 1 . SER 67 67 18651 1 . ASN 68 68 18651 1 . THR 69 69 18651 1 . VAL 70 70 18651 1 . LYS 71 71 18651 1 . VAL 72 72 18651 1 . ILE 73 73 18651 1 . LYS 74 74 18651 1 . ASP 75 75 18651 1 . VAL 76 76 18651 1 . ASP 77 77 18651 1 . ALA 78 78 18651 1 . ALA 79 79 18651 1 . ILE 80 80 18651 1 . ILE 81 81 18651 1 . GLN 82 82 18651 1 . ASN 83 83 18651 1 . PHE 84 84 18651 1 . ARG 85 85 18651 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 18651 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MxiH . 424719 organism . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri 'Serotype 6; BC-114' . . . . . . . . . . . . . . . mxiH . . . . 18651 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 18651 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MxiH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET16b . . . 'The synthetic full-length MxiH encoding DNA was purchased from GeneArt and cloned into a modified pET16b vector (Novagen).' . . 18651 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18651 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system wet _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 MxiH '[U-100% 13C; U-100% 15N]' . . 1 $MxiH . . 20 . . mg . . . . 18651 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 18651 _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 pH 5.5 . pH 18651 1 pressure 1 . atm 18651 1 temperature 278 . K 18651 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18651 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18651 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18651 1 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 18651 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 18651 _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 Bruker Avance . 850 . . . 18651 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 18651 _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 '13C-13C (PDSD)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18651 1 2 '15N-13C (Specific-CP)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18651 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 18651 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18651 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18651 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 18651 _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 '13C-13C (PDSD)' . . . 18651 1 2 '15N-13C (Specific-CP)' . . . 18651 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 2 2 HIS CD2 C 13 119.938 0.051 . 1 . . . . 0 H CD2 . 18651 1 2 . 1 1 2 2 HIS CE1 C 13 136.657 0.048 . 1 . . . . 0 H CE1 . 18651 1 3 . 1 1 3 3 MET CE C 13 16.789 0.043 . 1 . . . . 1 M CE . 18651 1 4 . 1 1 4 4 SER C C 13 173.500 0.035 . 1 . . . . 2 S C . 18651 1 5 . 1 1 4 4 SER CA C 13 57.920 0.022 . 1 . . . . 2 S CA . 18651 1 6 . 1 1 4 4 SER CB C 13 65.098 0.047 . 1 . . . . 2 S CB . 18651 1 7 . 1 1 4 4 SER N N 15 117.959 0.049 . 1 . . . . 2 S N . 18651 1 8 . 1 1 5 5 VAL C C 13 175.273 0.048 . 1 . . . . 3 V C . 18651 1 9 . 1 1 5 5 VAL CA C 13 61.542 0.046 . 1 . . . . 3 V CA . 18651 1 10 . 1 1 5 5 VAL CB C 13 34.077 0.032 . 1 . . . . 3 V CB . 18651 1 11 . 1 1 5 5 VAL CG1 C 13 18.793 0.022 . 1 . . . . 3 V CG1 . 18651 1 12 . 1 1 5 5 VAL CG2 C 13 21.321 0.024 . 1 . . . . 3 V CG2 . 18651 1 13 . 1 1 5 5 VAL N N 15 121.229 0.031 . 1 . . . . 3 V N . 18651 1 14 . 1 1 6 6 THR C C 13 174.691 0.046 . 1 . . . . 4 T C . 18651 1 15 . 1 1 6 6 THR CA C 13 62.098 0.034 . 1 . . . . 4 T CA . 18651 1 16 . 1 1 6 6 THR CB C 13 68.422 0.041 . 1 . . . . 4 T CB . 18651 1 17 . 1 1 6 6 THR CG2 C 13 22.590 0.058 . 1 . . . . 4 T CG2 . 18651 1 18 . 1 1 6 6 THR N N 15 126.295 0.030 . 1 . . . . 4 T N . 18651 1 19 . 1 1 7 7 VAL C C 13 176.055 0.066 . 1 . . . . 5 V C . 18651 1 20 . 1 1 7 7 VAL CA C 13 68.832 0.057 . 1 . . . . 5 V CA . 18651 1 21 . 1 1 7 7 VAL CB C 13 29.188 0.052 . 1 . . . . 5 V CB . 18651 1 22 . 1 1 7 7 VAL CG1 C 13 22.072 0.044 . 1 . . . . 5 V CG1 . 18651 1 23 . 1 1 7 7 VAL CG2 C 13 23.617 0.040 . 1 . . . . 5 V CG2 . 18651 1 24 . 1 1 7 7 VAL N N 15 125.340 0.023 . 1 . . . . 5 V N . 18651 1 25 . 1 1 8 8 PRO C C 13 175.637 0.060 . 1 . . . . 6 P C . 18651 1 26 . 1 1 8 8 PRO CA C 13 65.634 0.052 . 1 . . . . 6 P CA . 18651 1 27 . 1 1 8 8 PRO CB C 13 32.156 0.037 . 1 . . . . 6 P CB . 18651 1 28 . 1 1 8 8 PRO CG C 13 27.410 0.044 . 1 . . . . 6 P CG . 18651 1 29 . 1 1 8 8 PRO CD C 13 50.019 0.031 . 1 . . . . 6 P CD . 18651 1 30 . 1 1 8 8 PRO N N 15 135.063 0.037 . 1 . . . . 6 P N . 18651 1 31 . 1 1 9 9 ASP C C 13 176.195 0.027 . 1 . . . . 7 D C . 18651 1 32 . 1 1 9 9 ASP CA C 13 54.142 0.054 . 1 . . . . 7 D CA . 18651 1 33 . 1 1 9 9 ASP CB C 13 41.271 0.061 . 1 . . . . 7 D CB . 18651 1 34 . 1 1 9 9 ASP CG C 13 178.890 0.053 . 1 . . . . 7 D CG . 18651 1 35 . 1 1 9 9 ASP N N 15 118.411 0.031 . 1 . . . . 7 D N . 18651 1 36 . 1 1 10 10 LYS C C 13 176.347 0.037 . 1 . . . . 8 K C . 18651 1 37 . 1 1 10 10 LYS CA C 13 56.364 0.051 . 1 . . . . 8 K CA . 18651 1 38 . 1 1 10 10 LYS CB C 13 32.940 0.041 . 1 . . . . 8 K CB . 18651 1 39 . 1 1 10 10 LYS CG C 13 25.959 0.044 . 1 . . . . 8 K CG . 18651 1 40 . 1 1 10 10 LYS CD C 13 29.153 0.029 . 1 . . . . 8 K CD . 18651 1 41 . 1 1 10 10 LYS CE C 13 41.285 0.045 . 1 . . . . 8 K CE . 18651 1 42 . 1 1 10 10 LYS N N 15 115.290 0.044 . 1 . . . . 8 K N . 18651 1 43 . 1 1 10 10 LYS NZ N 15 32.959 0.032 . 1 . . . . 8 K NZ . 18651 1 44 . 1 1 11 11 ASP C C 13 176.434 0.029 . 1 . . . . 9 D C . 18651 1 45 . 1 1 11 11 ASP CA C 13 54.282 0.033 . 1 . . . . 9 D CA . 18651 1 46 . 1 1 11 11 ASP CB C 13 40.664 0.036 . 1 . . . . 9 D CB . 18651 1 47 . 1 1 11 11 ASP CG C 13 180.476 0.048 . 1 . . . . 9 D CG . 18651 1 48 . 1 1 11 11 ASP N N 15 114.863 0.026 . 1 . . . . 9 D N . 18651 1 49 . 1 1 12 12 TRP C C 13 175.384 0.039 . 1 . . . . 10 W C . 18651 1 50 . 1 1 12 12 TRP CA C 13 55.300 0.045 . 1 . . . . 10 W CA . 18651 1 51 . 1 1 12 12 TRP CB C 13 30.141 0.032 . 1 . . . . 10 W CB . 18651 1 52 . 1 1 12 12 TRP CG C 13 109.693 0.049 . 1 . . . . 10 W CG . 18651 1 53 . 1 1 12 12 TRP CD1 C 13 128.862 0.035 . 1 . . . . 10 W CD1 . 18651 1 54 . 1 1 12 12 TRP CD2 C 13 130.748 0.039 . 1 . . . . 10 W CD2 . 18651 1 55 . 1 1 12 12 TRP CE2 C 13 138.984 0.042 . 1 . . . . 10 W CE2 . 18651 1 56 . 1 1 12 12 TRP CE3 C 13 121.169 0.038 . 1 . . . . 10 W CE3 . 18651 1 57 . 1 1 12 12 TRP CZ2 C 13 113.242 0.057 . 1 . . . . 10 W CZ2 . 18651 1 58 . 1 1 12 12 TRP CZ3 C 13 120.690 0.043 . 1 . . . . 10 W CZ3 . 18651 1 59 . 1 1 12 12 TRP N N 15 118.462 0.046 . 1 . . . . 10 W N . 18651 1 60 . 1 1 12 12 TRP NE1 N 15 132.790 0.070 . 1 . . . . 10 W NE1 . 18651 1 61 . 1 1 13 13 THR C C 13 176.155 0.046 . 1 . . . . 11 T C . 18651 1 62 . 1 1 13 13 THR CA C 13 58.426 0.035 . 1 . . . . 11 T CA . 18651 1 63 . 1 1 13 13 THR CB C 13 73.740 0.047 . 1 . . . . 11 T CB . 18651 1 64 . 1 1 13 13 THR CG2 C 13 21.126 0.039 . 1 . . . . 11 T CG2 . 18651 1 65 . 1 1 13 13 THR N N 15 110.024 0.047 . 1 . . . . 11 T N . 18651 1 66 . 1 1 14 14 LEU C C 13 179.146 0.040 . 1 . . . . 12 L C . 18651 1 67 . 1 1 14 14 LEU CA C 13 58.592 0.040 . 1 . . . . 12 L CA . 18651 1 68 . 1 1 14 14 LEU CB C 13 42.045 0.036 . 1 . . . . 12 L CB . 18651 1 69 . 1 1 14 14 LEU CG C 13 27.022 0.033 . 1 . . . . 12 L CG . 18651 1 70 . 1 1 14 14 LEU CD1 C 13 26.503 0.030 . 1 . . . . 12 L CD1 . 18651 1 71 . 1 1 14 14 LEU CD2 C 13 24.628 0.057 . 1 . . . . 12 L CD2 . 18651 1 72 . 1 1 14 14 LEU N N 15 119.952 0.051 . 1 . . . . 12 L N . 18651 1 73 . 1 1 15 15 SER C C 13 175.932 0.035 . 1 . . . . 13 S C . 18651 1 74 . 1 1 15 15 SER CA C 13 63.157 0.025 . 1 . . . . 13 S CA . 18651 1 75 . 1 1 15 15 SER CB C 13 62.423 0.020 . 1 . . . . 13 S CB . 18651 1 76 . 1 1 15 15 SER N N 15 114.253 0.029 . 1 . . . . 13 S N . 18651 1 77 . 1 1 16 16 SER C C 13 177.737 0.061 . 1 . . . . 14 S C . 18651 1 78 . 1 1 16 16 SER CA C 13 61.889 0.028 . 1 . . . . 14 S CA . 18651 1 79 . 1 1 16 16 SER CB C 13 62.204 0.054 . 1 . . . . 14 S CB . 18651 1 80 . 1 1 16 16 SER N N 15 124.375 0.028 . 1 . . . . 14 S N . 18651 1 81 . 1 1 17 17 LEU C C 13 178.330 0.032 . 1 . . . . 15 L C . 18651 1 82 . 1 1 17 17 LEU CA C 13 58.642 0.035 . 1 . . . . 15 L CA . 18651 1 83 . 1 1 17 17 LEU CB C 13 41.556 0.026 . 1 . . . . 15 L CB . 18651 1 84 . 1 1 17 17 LEU CG C 13 27.493 0.032 . 1 . . . . 15 L CG . 18651 1 85 . 1 1 17 17 LEU CD1 C 13 27.177 0.028 . 1 . . . . 15 L CD1 . 18651 1 86 . 1 1 17 17 LEU CD2 C 13 25.151 0.041 . 1 . . . . 15 L CD2 . 18651 1 87 . 1 1 17 17 LEU N N 15 127.218 0.058 . 1 . . . . 15 L N . 18651 1 88 . 1 1 18 18 SER C C 13 180.334 0.045 . 1 . . . . 16 S C . 18651 1 89 . 1 1 18 18 SER CA C 13 62.487 0.024 . 1 . . . . 16 S CA . 18651 1 90 . 1 1 18 18 SER CB C 13 62.887 0.038 . 1 . . . . 16 S CB . 18651 1 91 . 1 1 18 18 SER N N 15 113.439 0.047 . 1 . . . . 16 S N . 18651 1 92 . 1 1 19 19 GLU C C 13 177.812 0.051 . 1 . . . . 17 E C . 18651 1 93 . 1 1 19 19 GLU CA C 13 58.585 0.067 . 1 . . . . 17 E CA . 18651 1 94 . 1 1 19 19 GLU CB C 13 28.754 0.032 . 1 . . . . 17 E CB . 18651 1 95 . 1 1 19 19 GLU CG C 13 34.966 0.046 . 1 . . . . 17 E CG . 18651 1 96 . 1 1 19 19 GLU CD C 13 181.820 0.068 . 1 . . . . 17 E CD . 18651 1 97 . 1 1 19 19 GLU N N 15 119.491 0.066 . 1 . . . . 17 E N . 18651 1 98 . 1 1 20 20 THR C C 13 178.034 0.031 . 1 . . . . 18 T C . 18651 1 99 . 1 1 20 20 THR CA C 13 67.726 0.057 . 1 . . . . 18 T CA . 18651 1 100 . 1 1 20 20 THR CB C 13 68.356 0.048 . 1 . . . . 18 T CB . 18651 1 101 . 1 1 20 20 THR CG2 C 13 20.677 0.059 . 1 . . . . 18 T CG2 . 18651 1 102 . 1 1 20 20 THR N N 15 117.555 0.087 . 1 . . . . 18 T N . 18651 1 103 . 1 1 21 21 PHE C C 13 177.165 0.070 . 1 . . . . 19 F C . 18651 1 104 . 1 1 21 21 PHE CA C 13 61.486 0.043 . 1 . . . . 19 F CA . 18651 1 105 . 1 1 21 21 PHE CB C 13 38.638 0.068 . 1 . . . . 19 F CB . 18651 1 106 . 1 1 21 21 PHE CG C 13 139.054 0.049 . 1 . . . . 19 F CG . 18651 1 107 . 1 1 21 21 PHE CE1 C 13 132.749 0.077 . 3 . . . . 19 F CE1 . 18651 1 108 . 1 1 21 21 PHE CE2 C 13 130.344 0.044 . 3 . . . . 19 F CE2 . 18651 1 109 . 1 1 21 21 PHE N N 15 119.817 0.092 . 1 . . . . 19 F N . 18651 1 110 . 1 1 22 22 ASP C C 13 177.977 0.041 . 1 . . . . 20 D C . 18651 1 111 . 1 1 22 22 ASP CA C 13 57.603 0.034 . 1 . . . . 20 D CA . 18651 1 112 . 1 1 22 22 ASP CB C 13 40.427 0.031 . 1 . . . . 20 D CB . 18651 1 113 . 1 1 22 22 ASP CG C 13 178.307 0.038 . 1 . . . . 20 D CG . 18651 1 114 . 1 1 22 22 ASP N N 15 120.133 0.037 . 1 . . . . 20 D N . 18651 1 115 . 1 1 23 23 ASP C C 13 179.914 0.039 . 1 . . . . 21 D C . 18651 1 116 . 1 1 23 23 ASP CA C 13 56.809 0.055 . 1 . . . . 21 D CA . 18651 1 117 . 1 1 23 23 ASP CB C 13 40.524 0.040 . 1 . . . . 21 D CB . 18651 1 118 . 1 1 23 23 ASP CG C 13 178.205 0.029 . 1 . . . . 21 D CG . 18651 1 119 . 1 1 23 23 ASP N N 15 119.498 0.017 . 1 . . . . 21 D N . 18651 1 120 . 1 1 24 24 GLY C C 13 175.343 0.060 . 1 . . . . 22 G C . 18651 1 121 . 1 1 24 24 GLY CA C 13 46.859 0.035 . 1 . . . . 22 G CA . 18651 1 122 . 1 1 24 24 GLY N N 15 108.223 0.017 . 1 . . . . 22 G N . 18651 1 123 . 1 1 25 25 THR C C 13 175.930 0.036 . 1 . . . . 23 T C . 18651 1 124 . 1 1 25 25 THR CA C 13 60.536 0.054 . 1 . . . . 23 T CA . 18651 1 125 . 1 1 25 25 THR CB C 13 69.811 0.060 . 1 . . . . 23 T CB . 18651 1 126 . 1 1 25 25 THR CG2 C 13 19.985 0.077 . 1 . . . . 23 T CG2 . 18651 1 127 . 1 1 25 25 THR N N 15 105.156 0.038 . 1 . . . . 23 T N . 18651 1 128 . 1 1 26 26 GLN C C 13 179.728 0.058 . 1 . . . . 24 Q C . 18651 1 129 . 1 1 26 26 GLN CA C 13 60.438 0.041 . 1 . . . . 24 Q CA . 18651 1 130 . 1 1 26 26 GLN CB C 13 28.726 0.040 . 1 . . . . 24 Q CB . 18651 1 131 . 1 1 26 26 GLN CG C 13 34.376 0.033 . 1 . . . . 24 Q CG . 18651 1 132 . 1 1 26 26 GLN CD C 13 180.322 0.025 . 1 . . . . 24 Q CD . 18651 1 133 . 1 1 26 26 GLN N N 15 123.910 0.039 . 1 . . . . 24 Q N . 18651 1 134 . 1 1 26 26 GLN NE2 N 15 114.132 0.017 . 1 . . . . 24 Q NE2 . 18651 1 135 . 1 1 27 27 THR C C 13 176.516 0.040 . 1 . . . . 25 T C . 18651 1 136 . 1 1 27 27 THR CA C 13 67.110 0.055 . 1 . . . . 25 T CA . 18651 1 137 . 1 1 27 27 THR CB C 13 67.515 0.056 . 1 . . . . 25 T CB . 18651 1 138 . 1 1 27 27 THR CG2 C 13 21.875 0.050 . 1 . . . . 25 T CG2 . 18651 1 139 . 1 1 27 27 THR N N 15 118.791 0.034 . 1 . . . . 25 T N . 18651 1 140 . 1 1 28 28 LEU C C 13 178.696 0.031 . 1 . . . . 26 L C . 18651 1 141 . 1 1 28 28 LEU CA C 13 58.441 0.032 . 1 . . . . 26 L CA . 18651 1 142 . 1 1 28 28 LEU CB C 13 41.125 0.052 . 1 . . . . 26 L CB . 18651 1 143 . 1 1 28 28 LEU CG C 13 28.761 0.030 . 1 . . . . 26 L CG . 18651 1 144 . 1 1 28 28 LEU CD1 C 13 23.683 0.045 . 1 . . . . 26 L CD1 . 18651 1 145 . 1 1 28 28 LEU CD2 C 13 24.844 0.036 . 1 . . . . 26 L CD2 . 18651 1 146 . 1 1 28 28 LEU N N 15 126.195 0.015 . 1 . . . . 26 L N . 18651 1 147 . 1 1 29 29 GLN C C 13 178.862 0.020 . 1 . . . . 27 Q C . 18651 1 148 . 1 1 29 29 GLN CA C 13 61.646 0.069 . 1 . . . . 27 Q CA . 18651 1 149 . 1 1 29 29 GLN CB C 13 30.230 0.038 . 1 . . . . 27 Q CB . 18651 1 150 . 1 1 29 29 GLN CG C 13 37.689 0.046 . 1 . . . . 27 Q CG . 18651 1 151 . 1 1 29 29 GLN CD C 13 177.801 0.038 . 1 . . . . 27 Q CD . 18651 1 152 . 1 1 29 29 GLN N N 15 117.008 0.027 . 1 . . . . 27 Q N . 18651 1 153 . 1 1 29 29 GLN NE2 N 15 118.065 0.032 . 1 . . . . 27 Q NE2 . 18651 1 154 . 1 1 30 30 GLY C C 13 177.253 0.063 . 1 . . . . 28 G C . 18651 1 155 . 1 1 30 30 GLY CA C 13 47.083 0.040 . 1 . . . . 28 G CA . 18651 1 156 . 1 1 30 30 GLY N N 15 110.340 0.035 . 1 . . . . 28 G N . 18651 1 157 . 1 1 31 31 GLN C C 13 180.204 0.043 . 1 . . . . 29 Q C . 18651 1 158 . 1 1 31 31 GLN CA C 13 58.492 0.049 . 1 . . . . 29 Q CA . 18651 1 159 . 1 1 31 31 GLN CB C 13 27.613 0.043 . 1 . . . . 29 Q CB . 18651 1 160 . 1 1 31 31 GLN CG C 13 33.944 0.039 . 1 . . . . 29 Q CG . 18651 1 161 . 1 1 31 31 GLN CD C 13 179.952 0.056 . 1 . . . . 29 Q CD . 18651 1 162 . 1 1 31 31 GLN N N 15 123.516 0.020 . 1 . . . . 29 Q N . 18651 1 163 . 1 1 31 31 GLN NE2 N 15 111.950 0.027 . 1 . . . . 29 Q NE2 . 18651 1 164 . 1 1 32 32 LEU C C 13 177.279 0.020 . 1 . . . . 30 L C . 18651 1 165 . 1 1 32 32 LEU CA C 13 57.677 0.040 . 1 . . . . 30 L CA . 18651 1 166 . 1 1 32 32 LEU CB C 13 41.348 0.040 . 1 . . . . 30 L CB . 18651 1 167 . 1 1 32 32 LEU CG C 13 26.940 0.039 . 1 . . . . 30 L CG . 18651 1 168 . 1 1 32 32 LEU CD1 C 13 23.247 0.032 . 1 . . . . 30 L CD1 . 18651 1 169 . 1 1 32 32 LEU CD2 C 13 26.220 0.031 . 1 . . . . 30 L CD2 . 18651 1 170 . 1 1 32 32 LEU N N 15 122.725 0.023 . 1 . . . . 30 L N . 18651 1 171 . 1 1 33 33 THR C C 13 177.209 0.075 . 1 . . . . 31 T C . 18651 1 172 . 1 1 33 33 THR CA C 13 67.879 0.039 . 1 . . . . 31 T CA . 18651 1 173 . 1 1 33 33 THR CB C 13 69.172 0.062 . 1 . . . . 31 T CB . 18651 1 174 . 1 1 33 33 THR CG2 C 13 22.897 0.063 . 1 . . . . 31 T CG2 . 18651 1 175 . 1 1 33 33 THR N N 15 118.436 0.020 . 1 . . . . 31 T N . 18651 1 176 . 1 1 34 34 SER C C 13 177.073 0.073 . 1 . . . . 32 S C . 18651 1 177 . 1 1 34 34 SER CA C 13 61.853 0.051 . 1 . . . . 32 S CA . 18651 1 178 . 1 1 34 34 SER CB C 13 62.645 0.023 . 1 . . . . 32 S CB . 18651 1 179 . 1 1 34 34 SER N N 15 116.309 0.029 . 1 . . . . 32 S N . 18651 1 180 . 1 1 35 35 ALA C C 13 178.315 0.051 . 1 . . . . 33 A C . 18651 1 181 . 1 1 35 35 ALA CA C 13 55.128 0.055 . 1 . . . . 33 A CA . 18651 1 182 . 1 1 35 35 ALA CB C 13 18.406 0.020 . 1 . . . . 33 A CB . 18651 1 183 . 1 1 35 35 ALA N N 15 123.975 0.031 . 1 . . . . 33 A N . 18651 1 184 . 1 1 36 36 LEU C C 13 177.671 0.032 . 1 . . . . 34 L C . 18651 1 185 . 1 1 36 36 LEU CA C 13 58.314 0.032 . 1 . . . . 34 L CA . 18651 1 186 . 1 1 36 36 LEU CB C 13 42.672 0.046 . 1 . . . . 34 L CB . 18651 1 187 . 1 1 36 36 LEU CG C 13 27.580 0.031 . 1 . . . . 34 L CG . 18651 1 188 . 1 1 36 36 LEU CD1 C 13 23.792 0.050 . 1 . . . . 34 L CD1 . 18651 1 189 . 1 1 36 36 LEU CD2 C 13 25.276 0.030 . 1 . . . . 34 L CD2 . 18651 1 190 . 1 1 36 36 LEU N N 15 119.146 0.032 . 1 . . . . 34 L N . 18651 1 191 . 1 1 37 37 ASN C C 13 177.025 0.043 . 1 . . . . 35 N C . 18651 1 192 . 1 1 37 37 ASN CA C 13 56.905 0.039 . 1 . . . . 35 N CA . 18651 1 193 . 1 1 37 37 ASN CB C 13 38.835 0.053 . 1 . . . . 35 N CB . 18651 1 194 . 1 1 37 37 ASN CG C 13 176.477 0.047 . 1 . . . . 35 N CG . 18651 1 195 . 1 1 37 37 ASN N N 15 114.617 0.040 . 1 . . . . 35 N N . 18651 1 196 . 1 1 37 37 ASN ND2 N 15 115.836 0.002 . 1 . . . . 35 N ND2 . 18651 1 197 . 1 1 38 38 ALA C C 13 180.207 0.064 . 1 . . . . 36 A C . 18651 1 198 . 1 1 38 38 ALA CA C 13 54.678 0.042 . 1 . . . . 36 A CA . 18651 1 199 . 1 1 38 38 ALA CB C 13 19.017 0.026 . 1 . . . . 36 A CB . 18651 1 200 . 1 1 38 38 ALA N N 15 120.912 0.056 . 1 . . . . 36 A N . 18651 1 201 . 1 1 39 39 LEU C C 13 177.967 0.021 . 1 . . . . 37 L C . 18651 1 202 . 1 1 39 39 LEU CA C 13 56.476 0.050 . 1 . . . . 37 L CA . 18651 1 203 . 1 1 39 39 LEU CB C 13 42.206 0.052 . 1 . . . . 37 L CB . 18651 1 204 . 1 1 39 39 LEU CG C 13 26.815 0.037 . 1 . . . . 37 L CG . 18651 1 205 . 1 1 39 39 LEU CD1 C 13 25.376 0.020 . 2 . . . . 37 L CD1 . 18651 1 206 . 1 1 39 39 LEU CD2 C 13 25.444 0.024 . 2 . . . . 37 L CD2 . 18651 1 207 . 1 1 39 39 LEU N N 15 124.251 0.019 . 1 . . . . 37 L N . 18651 1 208 . 1 1 40 40 ALA C C 13 176.917 0.063 . 1 . . . . 38 A C . 18651 1 209 . 1 1 40 40 ALA CA C 13 54.083 0.069 . 1 . . . . 38 A CA . 18651 1 210 . 1 1 40 40 ALA CB C 13 17.524 0.020 . 1 . . . . 38 A CB . 18651 1 211 . 1 1 40 40 ALA N N 15 118.082 0.029 . 1 . . . . 38 A N . 18651 1 212 . 1 1 41 41 GLU C C 13 176.774 0.062 . 1 . . . . 39 E C . 18651 1 213 . 1 1 41 41 GLU CA C 13 55.251 0.070 . 1 . . . . 39 E CA . 18651 1 214 . 1 1 41 41 GLU CB C 13 30.864 0.049 . 1 . . . . 39 E CB . 18651 1 215 . 1 1 41 41 GLU CG C 13 35.379 0.067 . 1 . . . . 39 E CG . 18651 1 216 . 1 1 41 41 GLU CD C 13 182.791 0.041 . 1 . . . . 39 E CD . 18651 1 217 . 1 1 41 41 GLU N N 15 108.315 0.055 . 1 . . . . 39 E N . 18651 1 218 . 1 1 42 42 ASN C C 13 171.195 0.055 . 1 . . . . 40 N C . 18651 1 219 . 1 1 42 42 ASN CA C 13 50.420 0.068 . 1 . . . . 40 N CA . 18651 1 220 . 1 1 42 42 ASN CB C 13 38.423 0.064 . 1 . . . . 40 N CB . 18651 1 221 . 1 1 42 42 ASN N N 15 117.471 0.052 . 1 . . . . 40 N N . 18651 1 222 . 1 1 43 43 PRO C C 13 174.743 0.073 . 1 . . . . 41 P C . 18651 1 223 . 1 1 43 43 PRO CA C 13 62.845 0.053 . 1 . . . . 41 P CA . 18651 1 224 . 1 1 43 43 PRO CB C 13 31.707 0.068 . 1 . . . . 41 P CB . 18651 1 225 . 1 1 43 43 PRO CG C 13 27.189 0.030 . 1 . . . . 41 P CG . 18651 1 226 . 1 1 43 43 PRO CD C 13 49.295 0.036 . 1 . . . . 41 P CD . 18651 1 227 . 1 1 43 43 PRO N N 15 129.962 0.089 . 1 . . . . 41 P N . 18651 1 228 . 1 1 44 44 SER C C 13 174.805 0.065 . 1 . . . . 42 S C . 18651 1 229 . 1 1 44 44 SER CA C 13 56.923 0.058 . 1 . . . . 42 S CA . 18651 1 230 . 1 1 44 44 SER CB C 13 67.433 0.041 . 1 . . . . 42 S CB . 18651 1 231 . 1 1 44 44 SER N N 15 106.723 0.071 . 1 . . . . 42 S N . 18651 1 232 . 1 1 45 45 ASN C C 13 172.687 0.066 . 1 . . . . 43 N C . 18651 1 233 . 1 1 45 45 ASN CA C 13 51.943 0.041 . 1 . . . . 43 N CA . 18651 1 234 . 1 1 45 45 ASN CB C 13 39.731 0.067 . 1 . . . . 43 N CB . 18651 1 235 . 1 1 45 45 ASN CG C 13 176.780 0.066 . 1 . . . . 43 N CG . 18651 1 236 . 1 1 45 45 ASN N N 15 126.772 0.032 . 1 . . . . 43 N N . 18651 1 237 . 1 1 45 45 ASN ND2 N 15 111.359 0.074 . 1 . . . . 43 N ND2 . 18651 1 238 . 1 1 46 46 PRO C C 13 176.959 0.040 . 1 . . . . 44 P C . 18651 1 239 . 1 1 46 46 PRO CA C 13 65.618 0.072 . 1 . . . . 44 P CA . 18651 1 240 . 1 1 46 46 PRO CB C 13 32.925 0.045 . 1 . . . . 44 P CB . 18651 1 241 . 1 1 46 46 PRO CG C 13 27.542 0.048 . 1 . . . . 44 P CG . 18651 1 242 . 1 1 46 46 PRO CD C 13 51.174 0.028 . 1 . . . . 44 P CD . 18651 1 243 . 1 1 46 46 PRO N N 15 140.084 0.018 . 1 . . . . 44 P N . 18651 1 244 . 1 1 47 47 GLN CA C 13 58.182 0.047 . 1 . . . . 45 Q CA . 18651 1 245 . 1 1 47 47 GLN CB C 13 26.905 0.049 . 1 . . . . 45 Q CB . 18651 1 246 . 1 1 47 47 GLN CG C 13 32.132 0.045 . 1 . . . . 45 Q CG . 18651 1 247 . 1 1 47 47 GLN CD C 13 180.038 0.050 . 1 . . . . 45 Q CD . 18651 1 248 . 1 1 47 47 GLN N N 15 116.311 0.021 . 1 . . . . 45 Q N . 18651 1 249 . 1 1 47 47 GLN NE2 N 15 118.307 0.030 . 1 . . . . 45 Q NE2 . 18651 1 250 . 1 1 48 48 LEU C C 13 178.705 0.057 . 1 . . . . 46 L C . 18651 1 251 . 1 1 48 48 LEU CA C 13 58.065 0.028 . 1 . . . . 46 L CA . 18651 1 252 . 1 1 48 48 LEU CB C 13 42.337 0.033 . 1 . . . . 46 L CB . 18651 1 253 . 1 1 48 48 LEU CG C 13 27.699 0.036 . 1 . . . . 46 L CG . 18651 1 254 . 1 1 48 48 LEU CD1 C 13 23.468 0.050 . 1 . . . . 46 L CD1 . 18651 1 255 . 1 1 48 48 LEU CD2 C 13 25.253 0.033 . 1 . . . . 46 L CD2 . 18651 1 256 . 1 1 48 48 LEU N N 15 121.311 0.061 . 1 . . . . 46 L N . 18651 1 257 . 1 1 49 49 LEU C C 13 178.441 0.026 . 1 . . . . 47 L C . 18651 1 258 . 1 1 49 49 LEU CA C 13 58.571 0.041 . 1 . . . . 47 L CA . 18651 1 259 . 1 1 49 49 LEU CB C 13 42.226 0.026 . 1 . . . . 47 L CB . 18651 1 260 . 1 1 49 49 LEU CG C 13 26.438 0.048 . 1 . . . . 47 L CG . 18651 1 261 . 1 1 49 49 LEU CD1 C 13 24.782 0.029 . 1 . . . . 47 L CD1 . 18651 1 262 . 1 1 49 49 LEU CD2 C 13 24.097 0.042 . 1 . . . . 47 L CD2 . 18651 1 263 . 1 1 49 49 LEU N N 15 118.079 0.023 . 1 . . . . 47 L N . 18651 1 264 . 1 1 50 50 ALA C C 13 182.190 0.036 . 1 . . . . 48 A C . 18651 1 265 . 1 1 50 50 ALA CA C 13 55.404 0.047 . 1 . . . . 48 A CA . 18651 1 266 . 1 1 50 50 ALA CB C 13 18.844 0.036 . 1 . . . . 48 A CB . 18651 1 267 . 1 1 50 50 ALA N N 15 122.732 0.028 . 1 . . . . 48 A N . 18651 1 268 . 1 1 51 51 GLU C C 13 179.154 0.065 . 1 . . . . 49 E C . 18651 1 269 . 1 1 51 51 GLU CA C 13 59.345 0.065 . 1 . . . . 49 E CA . 18651 1 270 . 1 1 51 51 GLU CB C 13 29.384 0.047 . 1 . . . . 49 E CB . 18651 1 271 . 1 1 51 51 GLU CG C 13 36.343 0.028 . 1 . . . . 49 E CG . 18651 1 272 . 1 1 51 51 GLU CD C 13 183.699 0.040 . 1 . . . . 49 E CD . 18651 1 273 . 1 1 51 51 GLU N N 15 121.640 0.022 . 1 . . . . 49 E N . 18651 1 274 . 1 1 52 52 TYR C C 13 177.047 0.047 . 1 . . . . 50 Y C . 18651 1 275 . 1 1 52 52 TYR CA C 13 62.645 0.031 . 1 . . . . 50 Y CA . 18651 1 276 . 1 1 52 52 TYR CB C 13 38.587 0.049 . 1 . . . . 50 Y CB . 18651 1 277 . 1 1 52 52 TYR CG C 13 128.801 0.049 . 1 . . . . 50 Y CG . 18651 1 278 . 1 1 52 52 TYR CD2 C 13 132.664 0.049 . 1 . . . . 50 Y CD2 . 18651 1 279 . 1 1 52 52 TYR CZ C 13 157.479 0.089 . 1 . . . . 50 Y CZ . 18651 1 280 . 1 1 52 52 TYR N N 15 119.937 0.036 . 1 . . . . 50 Y N . 18651 1 281 . 1 1 53 53 GLN C C 13 180.802 0.043 . 1 . . . . 51 Q C . 18651 1 282 . 1 1 53 53 GLN CA C 13 60.271 0.058 . 1 . . . . 51 Q CA . 18651 1 283 . 1 1 53 53 GLN CB C 13 27.228 0.052 . 1 . . . . 51 Q CB . 18651 1 284 . 1 1 53 53 GLN CG C 13 33.014 0.043 . 1 . . . . 51 Q CG . 18651 1 285 . 1 1 53 53 GLN CD C 13 179.183 0.040 . 1 . . . . 51 Q CD . 18651 1 286 . 1 1 53 53 GLN N N 15 117.361 0.069 . 1 . . . . 51 Q N . 18651 1 287 . 1 1 53 53 GLN NE2 N 15 112.887 0.023 . 1 . . . . 51 Q NE2 . 18651 1 288 . 1 1 54 54 SER C C 13 175.622 0.046 . 1 . . . . 52 S C . 18651 1 289 . 1 1 54 54 SER CA C 13 63.535 0.057 . 1 . . . . 52 S CA . 18651 1 290 . 1 1 54 54 SER CB C 13 62.027 0.047 . 1 . . . . 52 S CB . 18651 1 291 . 1 1 54 54 SER N N 15 116.030 0.052 . 1 . . . . 52 S N . 18651 1 292 . 1 1 55 55 LYS C C 13 178.863 0.056 . 1 . . . . 53 K C . 18651 1 293 . 1 1 55 55 LYS CA C 13 58.248 0.043 . 1 . . . . 53 K CA . 18651 1 294 . 1 1 55 55 LYS CB C 13 32.027 0.041 . 1 . . . . 53 K CB . 18651 1 295 . 1 1 55 55 LYS CG C 13 24.934 0.041 . 1 . . . . 53 K CG . 18651 1 296 . 1 1 55 55 LYS CD C 13 27.446 0.043 . 1 . . . . 53 K CD . 18651 1 297 . 1 1 55 55 LYS CE C 13 42.701 0.044 . 1 . . . . 53 K CE . 18651 1 298 . 1 1 55 55 LYS N N 15 122.232 0.064 . 1 . . . . 53 K N . 18651 1 299 . 1 1 55 55 LYS NZ N 15 32.072 0.029 . 1 . . . . 53 K NZ . 18651 1 300 . 1 1 56 56 LEU C C 13 179.420 0.039 . 1 . . . . 54 L C . 18651 1 301 . 1 1 56 56 LEU CA C 13 57.924 0.040 . 1 . . . . 54 L CA . 18651 1 302 . 1 1 56 56 LEU CB C 13 40.964 0.024 . 1 . . . . 54 L CB . 18651 1 303 . 1 1 56 56 LEU CG C 13 26.425 0.029 . 1 . . . . 54 L CG . 18651 1 304 . 1 1 56 56 LEU CD1 C 13 21.522 0.040 . 1 . . . . 54 L CD1 . 18651 1 305 . 1 1 56 56 LEU CD2 C 13 25.135 0.026 . 1 . . . . 54 L CD2 . 18651 1 306 . 1 1 56 56 LEU N N 15 120.810 0.045 . 1 . . . . 54 L N . 18651 1 307 . 1 1 57 57 SER C C 13 176.062 0.046 . 1 . . . . 55 S C . 18651 1 308 . 1 1 57 57 SER CA C 13 63.165 0.048 . 1 . . . . 55 S CA . 18651 1 309 . 1 1 57 57 SER CB C 13 63.731 0.045 . 1 . . . . 55 S CB . 18651 1 310 . 1 1 57 57 SER N N 15 113.169 0.049 . 1 . . . . 55 S N . 18651 1 311 . 1 1 58 58 GLU C C 13 177.435 0.062 . 1 . . . . 56 E C . 18651 1 312 . 1 1 58 58 GLU CA C 13 61.487 0.053 . 1 . . . . 56 E CA . 18651 1 313 . 1 1 58 58 GLU CB C 13 31.424 0.063 . 1 . . . . 56 E CB . 18651 1 314 . 1 1 58 58 GLU CG C 13 39.228 0.048 . 1 . . . . 56 E CG . 18651 1 315 . 1 1 58 58 GLU CD C 13 182.086 0.044 . 1 . . . . 56 E CD . 18651 1 316 . 1 1 58 58 GLU N N 15 122.052 0.019 . 1 . . . . 56 E N . 18651 1 317 . 1 1 59 59 TYR C C 13 176.842 0.047 . 1 . . . . 57 Y C . 18651 1 318 . 1 1 59 59 TYR CA C 13 62.678 0.038 . 1 . . . . 57 Y CA . 18651 1 319 . 1 1 59 59 TYR CB C 13 39.674 0.033 . 1 . . . . 57 Y CB . 18651 1 320 . 1 1 59 59 TYR CG C 13 130.411 0.041 . 1 . . . . 57 Y CG . 18651 1 321 . 1 1 59 59 TYR CD1 C 13 132.019 0.034 . 3 . . . . 57 Y CD1 . 18651 1 322 . 1 1 59 59 TYR CD2 C 13 132.477 0.051 . 3 . . . . 57 Y CD2 . 18651 1 323 . 1 1 59 59 TYR CE1 C 13 118.368 0.053 . 3 . . . . 57 Y CE1 . 18651 1 324 . 1 1 59 59 TYR CZ C 13 157.549 0.046 . 1 . . . . 57 Y CZ . 18651 1 325 . 1 1 59 59 TYR N N 15 119.098 0.052 . 1 . . . . 57 Y N . 18651 1 326 . 1 1 60 60 THR C C 13 176.214 0.056 . 1 . . . . 58 T C . 18651 1 327 . 1 1 60 60 THR CA C 13 66.205 0.052 . 1 . . . . 58 T CA . 18651 1 328 . 1 1 60 60 THR CB C 13 68.749 0.048 . 1 . . . . 58 T CB . 18651 1 329 . 1 1 60 60 THR CG2 C 13 21.961 0.067 . 1 . . . . 58 T CG2 . 18651 1 330 . 1 1 60 60 THR N N 15 111.156 0.015 . 1 . . . . 58 T N . 18651 1 331 . 1 1 61 61 LEU C C 13 178.398 0.043 . 1 . . . . 59 L C . 18651 1 332 . 1 1 61 61 LEU CA C 13 57.884 0.023 . 1 . . . . 59 L CA . 18651 1 333 . 1 1 61 61 LEU CB C 13 40.239 0.043 . 1 . . . . 59 L CB . 18651 1 334 . 1 1 61 61 LEU CG C 13 26.262 0.020 . 1 . . . . 59 L CG . 18651 1 335 . 1 1 61 61 LEU CD1 C 13 28.113 0.021 . 1 . . . . 59 L CD1 . 18651 1 336 . 1 1 61 61 LEU CD2 C 13 22.187 0.022 . 1 . . . . 59 L CD2 . 18651 1 337 . 1 1 61 61 LEU N N 15 123.771 0.063 . 1 . . . . 59 L N . 18651 1 338 . 1 1 62 62 TYR C C 13 176.937 0.041 . 1 . . . . 60 Y C . 18651 1 339 . 1 1 62 62 TYR CA C 13 59.127 0.054 . 1 . . . . 60 Y CA . 18651 1 340 . 1 1 62 62 TYR CB C 13 36.691 0.061 . 1 . . . . 60 Y CB . 18651 1 341 . 1 1 62 62 TYR CG C 13 129.300 0.044 . 1 . . . . 60 Y CG . 18651 1 342 . 1 1 62 62 TYR CD1 C 13 132.018 0.045 . 3 . . . . 60 Y CD1 . 18651 1 343 . 1 1 62 62 TYR CD2 C 13 134.190 0.042 . 3 . . . . 60 Y CD2 . 18651 1 344 . 1 1 62 62 TYR CE1 C 13 116.309 0.049 . 3 . . . . 60 Y CE1 . 18651 1 345 . 1 1 62 62 TYR CE2 C 13 118.324 0.066 . 3 . . . . 60 Y CE2 . 18651 1 346 . 1 1 62 62 TYR CZ C 13 157.879 0.070 . 1 . . . . 60 Y CZ . 18651 1 347 . 1 1 62 62 TYR N N 15 124.148 0.043 . 1 . . . . 60 Y N . 18651 1 348 . 1 1 63 63 ARG C C 13 180.483 0.027 . 1 . . . . 61 R C . 18651 1 349 . 1 1 63 63 ARG CA C 13 56.786 0.026 . 1 . . . . 61 R CA . 18651 1 350 . 1 1 63 63 ARG CB C 13 31.101 0.039 . 1 . . . . 61 R CB . 18651 1 351 . 1 1 63 63 ARG CG C 13 25.515 0.039 . 1 . . . . 61 R CG . 18651 1 352 . 1 1 63 63 ARG CD C 13 42.409 0.059 . 1 . . . . 61 R CD . 18651 1 353 . 1 1 63 63 ARG CZ C 13 159.676 0.040 . 1 . . . . 61 R CZ . 18651 1 354 . 1 1 63 63 ARG N N 15 117.460 0.066 . 1 . . . . 61 R N . 18651 1 355 . 1 1 63 63 ARG NE N 15 80.538 0.078 . 1 . . . . 61 R NE . 18651 1 356 . 1 1 64 64 ASN C C 13 176.180 0.037 . 1 . . . . 62 N C . 18651 1 357 . 1 1 64 64 ASN CA C 13 56.934 0.033 . 1 . . . . 62 N CA . 18651 1 358 . 1 1 64 64 ASN CB C 13 39.952 0.023 . 1 . . . . 62 N CB . 18651 1 359 . 1 1 64 64 ASN CG C 13 176.041 0.046 . 1 . . . . 62 N CG . 18651 1 360 . 1 1 64 64 ASN N N 15 119.213 0.020 . 1 . . . . 62 N N . 18651 1 361 . 1 1 64 64 ASN ND2 N 15 111.597 0.026 . 1 . . . . 62 N ND2 . 18651 1 362 . 1 1 65 65 ALA C C 13 180.175 0.062 . 1 . . . . 63 A C . 18651 1 363 . 1 1 65 65 ALA CA C 13 56.136 0.068 . 1 . . . . 63 A CA . 18651 1 364 . 1 1 65 65 ALA CB C 13 17.594 0.055 . 1 . . . . 63 A CB . 18651 1 365 . 1 1 65 65 ALA N N 15 123.960 0.045 . 1 . . . . 63 A N . 18651 1 366 . 1 1 66 66 GLN C C 13 175.777 0.070 . 1 . . . . 64 Q C . 18651 1 367 . 1 1 66 66 GLN CA C 13 58.180 0.044 . 1 . . . . 64 Q CA . 18651 1 368 . 1 1 66 66 GLN CB C 13 31.353 0.041 . 1 . . . . 64 Q CB . 18651 1 369 . 1 1 66 66 GLN CG C 13 33.106 0.066 . 1 . . . . 64 Q CG . 18651 1 370 . 1 1 66 66 GLN CD C 13 178.235 0.053 . 1 . . . . 64 Q CD . 18651 1 371 . 1 1 66 66 GLN N N 15 122.076 0.041 . 1 . . . . 64 Q N . 18651 1 372 . 1 1 66 66 GLN NE2 N 15 122.656 0.031 . 1 . . . . 64 Q NE2 . 18651 1 373 . 1 1 67 67 SER C C 13 179.342 0.060 . 1 . . . . 65 S C . 18651 1 374 . 1 1 67 67 SER CA C 13 60.727 0.051 . 1 . . . . 65 S CA . 18651 1 375 . 1 1 67 67 SER CB C 13 63.574 0.020 . 1 . . . . 65 S CB . 18651 1 376 . 1 1 67 67 SER N N 15 110.095 0.041 . 1 . . . . 65 S N . 18651 1 377 . 1 1 68 68 ASN C C 13 177.012 0.046 . 1 . . . . 66 N C . 18651 1 378 . 1 1 68 68 ASN CA C 13 55.926 0.044 . 1 . . . . 66 N CA . 18651 1 379 . 1 1 68 68 ASN CB C 13 37.327 0.032 . 1 . . . . 66 N CB . 18651 1 380 . 1 1 68 68 ASN CG C 13 174.062 0.037 . 1 . . . . 66 N CG . 18651 1 381 . 1 1 68 68 ASN N N 15 117.267 0.021 . 1 . . . . 66 N N . 18651 1 382 . 1 1 68 68 ASN ND2 N 15 110.164 0.005 . 1 . . . . 66 N ND2 . 18651 1 383 . 1 1 69 69 THR C C 13 174.579 0.026 . 1 . . . . 67 T C . 18651 1 384 . 1 1 69 69 THR CA C 13 69.145 0.068 . 1 . . . . 67 T CA . 18651 1 385 . 1 1 69 69 THR CB C 13 68.647 0.047 . 1 . . . . 67 T CB . 18651 1 386 . 1 1 69 69 THR CG2 C 13 21.052 0.071 . 1 . . . . 67 T CG2 . 18651 1 387 . 1 1 69 69 THR N N 15 116.881 0.074 . 1 . . . . 67 T N . 18651 1 388 . 1 1 70 70 VAL C C 13 176.557 0.047 . 1 . . . . 68 V C . 18651 1 389 . 1 1 70 70 VAL CA C 13 67.402 0.042 . 1 . . . . 68 V CA . 18651 1 390 . 1 1 70 70 VAL CB C 13 32.206 0.054 . 1 . . . . 68 V CB . 18651 1 391 . 1 1 70 70 VAL CG1 C 13 21.010 0.025 . 1 . . . . 68 V CG1 . 18651 1 392 . 1 1 70 70 VAL CG2 C 13 22.676 0.053 . 1 . . . . 68 V CG2 . 18651 1 393 . 1 1 70 70 VAL N N 15 120.742 0.025 . 1 . . . . 68 V N . 18651 1 394 . 1 1 71 71 LYS C C 13 177.060 0.065 . 1 . . . . 69 K C . 18651 1 395 . 1 1 71 71 LYS CA C 13 58.562 0.045 . 1 . . . . 69 K CA . 18651 1 396 . 1 1 71 71 LYS CB C 13 32.643 0.029 . 1 . . . . 69 K CB . 18651 1 397 . 1 1 71 71 LYS CG C 13 25.514 0.031 . 1 . . . . 69 K CG . 18651 1 398 . 1 1 71 71 LYS CD C 13 28.129 0.040 . 1 . . . . 69 K CD . 18651 1 399 . 1 1 71 71 LYS CE C 13 42.461 0.032 . 1 . . . . 69 K CE . 18651 1 400 . 1 1 71 71 LYS N N 15 118.778 0.042 . 1 . . . . 69 K N . 18651 1 401 . 1 1 71 71 LYS NZ N 15 33.624 0.029 . 1 . . . . 69 K NZ . 18651 1 402 . 1 1 72 72 VAL C C 13 179.803 0.038 . 1 . . . . 70 V C . 18651 1 403 . 1 1 72 72 VAL CA C 13 67.033 0.053 . 1 . . . . 70 V CA . 18651 1 404 . 1 1 72 72 VAL CB C 13 31.951 0.040 . 1 . . . . 70 V CB . 18651 1 405 . 1 1 72 72 VAL CG1 C 13 22.193 0.026 . 1 . . . . 70 V CG1 . 18651 1 406 . 1 1 72 72 VAL CG2 C 13 24.176 0.025 . 1 . . . . 70 V CG2 . 18651 1 407 . 1 1 72 72 VAL N N 15 118.822 0.015 . 1 . . . . 70 V N . 18651 1 408 . 1 1 73 73 ILE C C 13 177.660 0.053 . 1 . . . . 71 I C . 18651 1 409 . 1 1 73 73 ILE CA C 13 61.878 0.053 . 1 . . . . 71 I CA . 18651 1 410 . 1 1 73 73 ILE CB C 13 34.492 0.032 . 1 . . . . 71 I CB . 18651 1 411 . 1 1 73 73 ILE CG1 C 13 27.043 0.050 . 1 . . . . 71 I CG1 . 18651 1 412 . 1 1 73 73 ILE CG2 C 13 17.783 0.038 . 1 . . . . 71 I CG2 . 18651 1 413 . 1 1 73 73 ILE CD1 C 13 7.899 0.060 . 1 . . . . 71 I CD1 . 18651 1 414 . 1 1 73 73 ILE N N 15 118.013 0.025 . 1 . . . . 71 I N . 18651 1 415 . 1 1 74 74 LYS C C 13 178.352 0.052 . 1 . . . . 72 K C . 18651 1 416 . 1 1 74 74 LYS CA C 13 61.302 0.048 . 1 . . . . 72 K CA . 18651 1 417 . 1 1 74 74 LYS CB C 13 30.751 0.044 . 1 . . . . 72 K CB . 18651 1 418 . 1 1 74 74 LYS CG C 13 24.848 0.033 . 1 . . . . 72 K CG . 18651 1 419 . 1 1 74 74 LYS CD C 13 29.512 0.028 . 1 . . . . 72 K CD . 18651 1 420 . 1 1 74 74 LYS CE C 13 41.958 0.040 . 1 . . . . 72 K CE . 18651 1 421 . 1 1 74 74 LYS N N 15 123.516 0.037 . 1 . . . . 72 K N . 18651 1 422 . 1 1 74 74 LYS NZ N 15 32.252 0.027 . 1 . . . . 72 K NZ . 18651 1 423 . 1 1 75 75 ASP C C 13 180.726 0.043 . 1 . . . . 73 D C . 18651 1 424 . 1 1 75 75 ASP CA C 13 57.529 0.036 . 1 . . . . 73 D CA . 18651 1 425 . 1 1 75 75 ASP CB C 13 39.401 0.035 . 1 . . . . 73 D CB . 18651 1 426 . 1 1 75 75 ASP CG C 13 179.236 0.056 . 1 . . . . 73 D CG . 18651 1 427 . 1 1 75 75 ASP N N 15 119.073 0.015 . 1 . . . . 73 D N . 18651 1 428 . 1 1 76 76 VAL C C 13 176.952 0.033 . 1 . . . . 74 V C . 18651 1 429 . 1 1 76 76 VAL CA C 13 66.426 0.061 . 1 . . . . 74 V CA . 18651 1 430 . 1 1 76 76 VAL CB C 13 31.920 0.038 . 1 . . . . 74 V CB . 18651 1 431 . 1 1 76 76 VAL CG1 C 13 21.468 0.037 . 1 . . . . 74 V CG1 . 18651 1 432 . 1 1 76 76 VAL CG2 C 13 25.026 0.055 . 1 . . . . 74 V CG2 . 18651 1 433 . 1 1 76 76 VAL N N 15 124.862 0.021 . 1 . . . . 74 V N . 18651 1 434 . 1 1 77 77 ASP C C 13 177.265 0.028 . 1 . . . . 75 D C . 18651 1 435 . 1 1 77 77 ASP CA C 13 55.349 0.042 . 1 . . . . 75 D CA . 18651 1 436 . 1 1 77 77 ASP CB C 13 38.090 0.039 . 1 . . . . 75 D CB . 18651 1 437 . 1 1 77 77 ASP CG C 13 172.121 0.052 . 1 . . . . 75 D CG . 18651 1 438 . 1 1 77 77 ASP N N 15 119.628 0.024 . 1 . . . . 75 D N . 18651 1 439 . 1 1 78 78 ALA C C 13 179.918 0.022 . 1 . . . . 76 A C . 18651 1 440 . 1 1 78 78 ALA CA C 13 54.851 0.053 . 1 . . . . 76 A CA . 18651 1 441 . 1 1 78 78 ALA CB C 13 18.257 0.046 . 1 . . . . 76 A CB . 18651 1 442 . 1 1 78 78 ALA N N 15 121.383 0.023 . 1 . . . . 76 A N . 18651 1 443 . 1 1 79 79 ALA C C 13 180.105 0.041 . 1 . . . . 77 A C . 18651 1 444 . 1 1 79 79 ALA CA C 13 54.753 0.058 . 1 . . . . 77 A CA . 18651 1 445 . 1 1 79 79 ALA CB C 13 18.153 0.043 . 1 . . . . 77 A CB . 18651 1 446 . 1 1 79 79 ALA N N 15 121.413 0.024 . 1 . . . . 77 A N . 18651 1 447 . 1 1 80 80 ILE C C 13 178.301 0.056 . 1 . . . . 78 I C . 18651 1 448 . 1 1 80 80 ILE CA C 13 65.075 0.072 . 1 . . . . 78 I CA . 18651 1 449 . 1 1 80 80 ILE CB C 13 38.278 0.042 . 1 . . . . 78 I CB . 18651 1 450 . 1 1 80 80 ILE CG1 C 13 28.326 0.031 . 1 . . . . 78 I CG1 . 18651 1 451 . 1 1 80 80 ILE CG2 C 13 18.381 0.036 . 1 . . . . 78 I CG2 . 18651 1 452 . 1 1 80 80 ILE CD1 C 13 15.177 0.036 . 1 . . . . 78 I CD1 . 18651 1 453 . 1 1 80 80 ILE N N 15 119.856 0.037 . 1 . . . . 78 I N . 18651 1 454 . 1 1 81 81 ILE C C 13 179.951 0.044 . 1 . . . . 79 I C . 18651 1 455 . 1 1 81 81 ILE CA C 13 63.459 0.059 . 1 . . . . 79 I CA . 18651 1 456 . 1 1 81 81 ILE CB C 13 38.117 0.030 . 1 . . . . 79 I CB . 18651 1 457 . 1 1 81 81 ILE CG1 C 13 31.504 0.030 . 1 . . . . 79 I CG1 . 18651 1 458 . 1 1 81 81 ILE CG2 C 13 17.238 0.037 . 1 . . . . 79 I CG2 . 18651 1 459 . 1 1 81 81 ILE CD1 C 13 15.222 0.035 . 1 . . . . 79 I CD1 . 18651 1 460 . 1 1 81 81 ILE N N 15 116.988 0.016 . 1 . . . . 79 I N . 18651 1 461 . 1 1 82 82 GLN C C 13 177.080 0.045 . 1 . . . . 80 Q C . 18651 1 462 . 1 1 82 82 GLN CA C 13 57.968 0.062 . 1 . . . . 80 Q CA . 18651 1 463 . 1 1 82 82 GLN CB C 13 28.219 0.032 . 1 . . . . 80 Q CB . 18651 1 464 . 1 1 82 82 GLN CG C 13 33.562 0.028 . 1 . . . . 80 Q CG . 18651 1 465 . 1 1 82 82 GLN CD C 13 180.699 0.034 . 1 . . . . 80 Q CD . 18651 1 466 . 1 1 82 82 GLN N N 15 119.707 0.048 . 1 . . . . 80 Q N . 18651 1 467 . 1 1 83 83 ASN C C 13 175.341 0.033 . 1 . . . . 81 N C . 18651 1 468 . 1 1 83 83 ASN CA C 13 52.714 0.039 . 1 . . . . 81 N CA . 18651 1 469 . 1 1 83 83 ASN CB C 13 37.879 0.042 . 1 . . . . 81 N CB . 18651 1 470 . 1 1 83 83 ASN CG C 13 175.955 0.051 . 1 . . . . 81 N CG . 18651 1 471 . 1 1 83 83 ASN N N 15 115.366 0.029 . 1 . . . . 81 N N . 18651 1 472 . 1 1 83 83 ASN ND2 N 15 111.447 0.075 . 1 . . . . 81 N ND2 . 18651 1 473 . 1 1 84 84 PHE C C 13 175.165 0.054 . 1 . . . . 82 F C . 18651 1 474 . 1 1 84 84 PHE CA C 13 56.535 0.041 . 1 . . . . 82 F CA . 18651 1 475 . 1 1 84 84 PHE CB C 13 38.160 0.043 . 1 . . . . 82 F CB . 18651 1 476 . 1 1 84 84 PHE CG C 13 140.254 0.046 . 1 . . . . 82 F CG . 18651 1 477 . 1 1 84 84 PHE CD1 C 13 129.632 0.055 . 3 . . . . 82 F CD1 . 18651 1 478 . 1 1 84 84 PHE CE2 C 13 131.653 0.073 . 3 . . . . 82 F CE2 . 18651 1 479 . 1 1 84 84 PHE N N 15 118.328 0.042 . 1 . . . . 82 F N . 18651 1 480 . 1 1 85 85 ARG C C 13 181.487 0.050 . 1 . . . . 83 R C . 18651 1 481 . 1 1 85 85 ARG CA C 13 57.250 0.044 . 1 . . . . 83 R CA . 18651 1 482 . 1 1 85 85 ARG CB C 13 31.855 0.044 . 1 . . . . 83 R CB . 18651 1 483 . 1 1 85 85 ARG CG C 13 27.598 0.024 . 1 . . . . 83 R CG . 18651 1 484 . 1 1 85 85 ARG CD C 13 43.665 0.029 . 1 . . . . 83 R CD . 18651 1 485 . 1 1 85 85 ARG CZ C 13 159.636 0.048 . 1 . . . . 83 R CZ . 18651 1 486 . 1 1 85 85 ARG N N 15 117.559 0.020 . 1 . . . . 83 R N . 18651 1 487 . 1 1 85 85 ARG NE N 15 84.314 0.032 . 1 . . . . 83 R NE . 18651 1 stop_ save_