data_15742 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15742 _Entry.Title ; CsmA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-23 _Entry.Accession_date 2008-04-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Solution NMR structure of CsmA purified from 15-N labeled Chlorobium tepidum cells' _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 Marie Pedersen . . . 15742 2 Jens Dittmer . . . 15742 3 Jarl Underhaug . . . 15742 4 Mette Miller . . . 15742 5 Niels Nielsen . C. . 15742 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15742 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 15742 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15742 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 64 15742 '1H chemical shifts' 369 15742 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 . . 2010-06-02 2008-04-23 update BMRB 'edit assembly name' 15742 2 . . 2008-12-16 2008-04-23 update BMRB 'complete entry citation' 15742 1 . . 2008-07-30 2008-04-23 original author 'original release' 15742 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K37 'BMRB Entry Tracking System' 15742 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15742 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18652828 _Citation.Full_citation . _Citation.Title 'The three-dimensional structure of CsmA: A small antenna protein from the green sulfur bacterium Chlorobium tepidum' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 582 _Citation.Journal_issue 19 _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 2869 _Citation.Page_last 2874 _Citation.Year 2008 _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 Marie Pedersen . O. . 15742 1 2 Jarl Underhaug . . . 15742 1 3 Jens Dittmer . . . 15742 1 4 Mette Miller . . . 15742 1 5 Niels Nielsen . C. . 15742 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15742 _Assembly.ID 1 _Assembly.Name CsmA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6160.066 _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 CsmA 1 $CsmA A . yes native no no . . . 15742 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CsmA _Entity.Sf_category entity _Entity.Sf_framecode CsmA _Entity.Entry_ID 15742 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CsmA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSGGGVFTDILAAAGRIFEV MVEGHWETVGMLFDSLGKGT MRINRNAYGSMGGGSLRGS ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6160.066 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 no PDB 2K37 . Csma . . . . . 100.00 59 100.00 100.00 6.28e-32 . . . . 15742 1 2 no GB AAA18792 . "CsmA [Chlorobaculum tepidum]" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 3 no GB AAA18796 . "CsmA [Prosthecochloris vibrioformis]" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 4 no GB AAM73161 . "chlorosome envelope protein A [Chlorobium tepidum TLS]" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 5 no GB ABB23153 . "chlorosome envelope protein A [Chlorobium luteolum DSM 273]" . . . . . 101.69 80 98.33 98.33 1.05e-30 . . . . 15742 1 6 no GB ABB27497 . "chlorosome envelope protein A [Chlorobium chlorochromatii CaD3]" . . . . . 101.69 80 98.33 98.33 1.05e-30 . . . . 15742 1 7 no PRF 1414247A . "BChlc/e binding protein" . . . . . 101.69 60 98.33 98.33 4.33e-30 . . . . 15742 1 8 no PRF 1701481A . "bacteriochlorophyll d binding protein" . . . . . 100.00 59 100.00 100.00 6.28e-32 . . . . 15742 1 9 no PRF 2115394C . "chlorosome protein" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 10 no PRF 2115394G . "chlorosome protein" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 11 no REF NP_662819 . "chlorosome envelope protein A [Chlorobium tepidum TLS]" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 12 no REF WP_006366302 . "bacteriochlorophyll c-binding protein [Chlorobium ferrooxidans]" . . . . . 100.00 80 98.31 98.31 5.40e-30 . . . . 15742 1 13 no REF WP_010933599 . "MULTISPECIES: bacteriochlorophyll c-binding protein [Chlorobaculum]" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 14 no REF WP_011357028 . "MULTISPECIES: bacteriochlorophyll c-binding protein [Chlorobium/Pelodictyon group]" . . . . . 101.69 80 98.33 98.33 1.05e-30 . . . . 15742 1 15 no SP P0A314 . "RecName: Full=Bacteriochlorophyll c-binding protein; Short=BChl c-binding; AltName: Full=Chlorosome protein A; Flags: Precursor" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 16 no SP P0A315 . "RecName: Full=Bacteriochlorophyll c-binding protein; Short=BChl c-binding; AltName: Full=Chlorosome protein A; Flags: Precursor" . . . . . 100.00 79 100.00 100.00 1.93e-32 . . . . 15742 1 17 no SP P15524 . "RecName: Full=Bacteriochlorophyll c-binding protein; Short=BChl c-binding; AltName: Full=Chlorosome protein A, partial [Chlorob" . . . . . 81.36 48 100.00 100.00 5.82e-25 . . . . 15742 1 18 no SP P15527 . "RecName: Full=Bacteriochlorophyll c-binding protein; Short=BChl c-binding; AltName: Full=Chlorosome protein A" . . . . . 101.69 60 98.33 98.33 4.33e-30 . . . . 15742 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antenna protein' 15742 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 . MET . 15742 1 2 . SER . 15742 1 3 . GLY . 15742 1 4 . GLY . 15742 1 5 . GLY . 15742 1 6 . VAL . 15742 1 7 . PHE . 15742 1 8 . THR . 15742 1 9 . ASP . 15742 1 10 . ILE . 15742 1 11 . LEU . 15742 1 12 . ALA . 15742 1 13 . ALA . 15742 1 14 . ALA . 15742 1 15 . GLY . 15742 1 16 . ARG . 15742 1 17 . ILE . 15742 1 18 . PHE . 15742 1 19 . GLU . 15742 1 20 . VAL . 15742 1 21 . MET . 15742 1 22 . VAL . 15742 1 23 . GLU . 15742 1 24 . GLY . 15742 1 25 . HIS . 15742 1 26 . TRP . 15742 1 27 . GLU . 15742 1 28 . THR . 15742 1 29 . VAL . 15742 1 30 . GLY . 15742 1 31 . MET . 15742 1 32 . LEU . 15742 1 33 . PHE . 15742 1 34 . ASP . 15742 1 35 . SER . 15742 1 36 . LEU . 15742 1 37 . GLY . 15742 1 38 . LYS . 15742 1 39 . GLY . 15742 1 40 . THR . 15742 1 41 . MET . 15742 1 42 . ARG . 15742 1 43 . ILE . 15742 1 44 . ASN . 15742 1 45 . ARG . 15742 1 46 . ASN . 15742 1 47 . ALA . 15742 1 48 . TYR . 15742 1 49 . GLY . 15742 1 50 . SER . 15742 1 51 . MET . 15742 1 52 . GLY . 15742 1 53 . GLY . 15742 1 54 . GLY . 15742 1 55 . SER . 15742 1 56 . LEU . 15742 1 57 . ARG . 15742 1 58 . GLY . 15742 1 59 . SER . 15742 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 15742 1 . SER 2 2 15742 1 . GLY 3 3 15742 1 . GLY 4 4 15742 1 . GLY 5 5 15742 1 . VAL 6 6 15742 1 . PHE 7 7 15742 1 . THR 8 8 15742 1 . ASP 9 9 15742 1 . ILE 10 10 15742 1 . LEU 11 11 15742 1 . ALA 12 12 15742 1 . ALA 13 13 15742 1 . ALA 14 14 15742 1 . GLY 15 15 15742 1 . ARG 16 16 15742 1 . ILE 17 17 15742 1 . PHE 18 18 15742 1 . GLU 19 19 15742 1 . VAL 20 20 15742 1 . MET 21 21 15742 1 . VAL 22 22 15742 1 . GLU 23 23 15742 1 . GLY 24 24 15742 1 . HIS 25 25 15742 1 . TRP 26 26 15742 1 . GLU 27 27 15742 1 . THR 28 28 15742 1 . VAL 29 29 15742 1 . GLY 30 30 15742 1 . MET 31 31 15742 1 . LEU 32 32 15742 1 . PHE 33 33 15742 1 . ASP 34 34 15742 1 . SER 35 35 15742 1 . LEU 36 36 15742 1 . GLY 37 37 15742 1 . LYS 38 38 15742 1 . GLY 39 39 15742 1 . THR 40 40 15742 1 . MET 41 41 15742 1 . ARG 42 42 15742 1 . ILE 43 43 15742 1 . ASN 44 44 15742 1 . ARG 45 45 15742 1 . ASN 46 46 15742 1 . ALA 47 47 15742 1 . TYR 48 48 15742 1 . GLY 49 49 15742 1 . SER 50 50 15742 1 . MET 51 51 15742 1 . GLY 52 52 15742 1 . GLY 53 53 15742 1 . GLY 54 54 15742 1 . SER 55 55 15742 1 . LEU 56 56 15742 1 . ARG 57 57 15742 1 . GLY 58 58 15742 1 . SER 59 59 15742 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 15742 _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 $CsmA . 1097 organism . 'Chlorobium tepidum' 'Chlorobium tepidum' . . Bacteria . Chlorobium tepidum . . . . . . . . . . . . . . . . csmA . . . . 15742 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 15742 _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 $CsmA . 'purified from the natural source' 'Chlorobium tepidum' . . . Chlorobium tepidum . . . . . . . . . . . . . . . . . . . . . . . 15742 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15742 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% chloroform/50% methanol' _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 CsmA '[U-100% 15N]' . . 1 $CsmA . . 1.4 . . mM . . . . 15742 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 15742 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50% Methanol / 50% chloroform' 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 . M 15742 1 pH . . pH 15742 1 pressure 1 . atm 15742 1 temperature 298 . K 15742 1 stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15742 _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 . . 15742 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15742 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15742 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 15742 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15742 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15742 _Software.ID 3 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15742 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15742 3 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 15742 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15742 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 15742 _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 . 800 . . . 15742 1 2 spectrometer_2 Bruker Avance . 700 . . . 15742 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 15742 _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 . . . . . . . . . . . . . . . . 15742 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15742 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15742 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15742 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15742 1 6 '3D NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15742 1 7 '3D TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15742 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 15742 _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 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 15742 1 N 15 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 15742 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 15742 _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' . . . 15742 1 2 '2D 1H-1H TOCSY' . . . 15742 1 4 '2D 1H-1H NOESY' . . . 15742 1 6 '3D NOESY-HSQC' . . . 15742 1 7 '3D TOCSY-HSQC' . . . 15742 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 1 1 MET HA H 1 4.075 0.001 . 1 . . . . 1 M HA . 15742 1 2 . 1 1 1 1 MET HB2 H 1 2.168 0.002 . 2 . . . . 1 M HB2 . 15742 1 3 . 1 1 1 1 MET HB3 H 1 2.109 0.004 . 2 . . . . 1 M HB3 . 15742 1 4 . 1 1 1 1 MET HE1 H 1 1.004 0.000 . 1 . . . . 1 M ME . 15742 1 5 . 1 1 1 1 MET HE2 H 1 1.004 0.000 . 1 . . . . 1 M ME . 15742 1 6 . 1 1 1 1 MET HE3 H 1 1.004 0.000 . 1 . . . . 1 M ME . 15742 1 7 . 1 1 1 1 MET HG2 H 1 2.619 0.003 . 2 . . . . 1 M HG . 15742 1 8 . 1 1 1 1 MET HG3 H 1 2.619 0.003 . 2 . . . . 1 M HG . 15742 1 9 . 1 1 2 2 SER H H 1 8.739 0.002 . 1 . . . . 2 S HN . 15742 1 10 . 1 1 2 2 SER HA H 1 4.503 0.001 . 1 . . . . 2 S HA . 15742 1 11 . 1 1 2 2 SER HB2 H 1 4.010 0.001 . 2 . . . . 2 S HB2 . 15742 1 12 . 1 1 2 2 SER HB3 H 1 3.905 0.001 . 2 . . . . 2 S HB3 . 15742 1 13 . 1 1 2 2 SER N N 15 116.858 0.003 . 1 . . . . 2 S N . 15742 1 14 . 1 1 3 3 GLY H H 1 8.847 0.002 . 1 . . . . 3 G HN . 15742 1 15 . 1 1 3 3 GLY HA2 H 1 3.952 0.000 . 2 . . . . 3 G HA2 . 15742 1 16 . 1 1 3 3 GLY HA3 H 1 3.889 0.000 . 2 . . . . 3 G HA3 . 15742 1 17 . 1 1 3 3 GLY N N 15 109.347 0.003 . 1 . . . . 3 G N . 15742 1 18 . 1 1 4 4 GLY H H 1 8.506 0.001 . 1 . . . . 4 G HN . 15742 1 19 . 1 1 4 4 GLY HA2 H 1 3.950 0.004 . 2 . . . . 4 G HA2 . 15742 1 20 . 1 1 4 4 GLY HA3 H 1 3.894 0.006 . 2 . . . . 4 G HA3 . 15742 1 21 . 1 1 4 4 GLY N N 15 106.797 0.003 . 1 . . . . 4 G N . 15742 1 22 . 1 1 5 5 GLY H H 1 8.385 0.001 . 1 . . . . 5 G HN . 15742 1 23 . 1 1 5 5 GLY HA2 H 1 3.888 0.001 . 2 . . . . 5 G QA . 15742 1 24 . 1 1 5 5 GLY HA3 H 1 3.888 0.001 . 2 . . . . 5 G QA . 15742 1 25 . 1 1 5 5 GLY N N 15 109.554 0.003 . 1 . . . . 5 G N . 15742 1 26 . 1 1 6 6 VAL H H 1 7.972 0.001 . 1 . . . . 6 V HN . 15742 1 27 . 1 1 6 6 VAL HA H 1 3.752 0.002 . 1 . . . . 6 V HA . 15742 1 28 . 1 1 6 6 VAL HB H 1 2.066 0.002 . 1 . . . . 6 V HB . 15742 1 29 . 1 1 6 6 VAL HG11 H 1 1.003 0.001 . 2 . . . . 6 V MG1 . 15742 1 30 . 1 1 6 6 VAL HG12 H 1 1.003 0.001 . 2 . . . . 6 V MG1 . 15742 1 31 . 1 1 6 6 VAL HG13 H 1 1.003 0.001 . 2 . . . . 6 V MG1 . 15742 1 32 . 1 1 6 6 VAL HG21 H 1 0.868 0.002 . 2 . . . . 6 V MG2 . 15742 1 33 . 1 1 6 6 VAL HG22 H 1 0.868 0.002 . 2 . . . . 6 V MG2 . 15742 1 34 . 1 1 6 6 VAL HG23 H 1 0.868 0.002 . 2 . . . . 6 V MG2 . 15742 1 35 . 1 1 6 6 VAL N N 15 120.821 0.003 . 1 . . . . 6 V N . 15742 1 36 . 1 1 7 7 PHE H H 1 7.978 0.002 . 1 . . . . 7 F HN . 15742 1 37 . 1 1 7 7 PHE HA H 1 4.287 0.002 . 1 . . . . 7 F HA . 15742 1 38 . 1 1 7 7 PHE HB2 H 1 3.209 0.003 . 2 . . . . 7 F QB . 15742 1 39 . 1 1 7 7 PHE HB3 H 1 3.209 0.003 . 2 . . . . 7 F QB . 15742 1 40 . 1 1 7 7 PHE HD1 H 1 7.243 0.003 . 3 . . . . 7 F QD . 15742 1 41 . 1 1 7 7 PHE HD2 H 1 7.243 0.003 . 3 . . . . 7 F QD . 15742 1 42 . 1 1 7 7 PHE HZ H 1 6.525 0.000 . 1 . . . . 7 F HZ . 15742 1 43 . 1 1 7 7 PHE N N 15 117.926 0.003 . 1 . . . . 7 F N . 15742 1 44 . 1 1 8 8 THR H H 1 7.871 0.002 . 1 . . . . 8 T HN . 15742 1 45 . 1 1 8 8 THR HA H 1 4.295 0.003 . 1 . . . . 8 T HA . 15742 1 46 . 1 1 8 8 THR HB H 1 3.788 0.001 . 1 . . . . 8 T HB . 15742 1 47 . 1 1 8 8 THR HG21 H 1 1.287 0.001 . 1 . . . . 8 T HG2 . 15742 1 48 . 1 1 8 8 THR HG22 H 1 1.287 0.001 . 1 . . . . 8 T HG2 . 15742 1 49 . 1 1 8 8 THR HG23 H 1 1.287 0.001 . 1 . . . . 8 T HG2 . 15742 1 50 . 1 1 8 8 THR N N 15 113.783 0.003 . 1 . . . . 8 T N . 15742 1 51 . 1 1 9 9 ASP H H 1 8.020 0.001 . 1 . . . . 9 D HN . 15742 1 52 . 1 1 9 9 ASP HA H 1 4.404 0.002 . 1 . . . . 9 D HA . 15742 1 53 . 1 1 9 9 ASP HB2 H 1 2.795 0.004 . 2 . . . . 9 D HB2 . 15742 1 54 . 1 1 9 9 ASP HB3 H 1 3.170 0.003 . 2 . . . . 9 D HB3 . 15742 1 55 . 1 1 9 9 ASP N N 15 120.056 0.003 . 1 . . . . 9 D N . 15742 1 56 . 1 1 10 10 ILE H H 1 8.106 0.002 . 1 . . . . 10 I HN . 15742 1 57 . 1 1 10 10 ILE HA H 1 3.691 0.002 . 1 . . . . 10 I HA . 15742 1 58 . 1 1 10 10 ILE HB H 1 1.988 0.003 . 1 . . . . 10 I HB . 15742 1 59 . 1 1 10 10 ILE HD11 H 1 0.863 0.003 . 1 . . . . 10 I HD1 . 15742 1 60 . 1 1 10 10 ILE HD12 H 1 0.863 0.003 . 1 . . . . 10 I HD1 . 15742 1 61 . 1 1 10 10 ILE HD13 H 1 0.863 0.003 . 1 . . . . 10 I HD1 . 15742 1 62 . 1 1 10 10 ILE HG12 H 1 1.882 0.001 . 2 . . . . 10 I HG12 . 15742 1 63 . 1 1 10 10 ILE HG13 H 1 1.127 0.004 . 2 . . . . 10 I HG13 . 15742 1 64 . 1 1 10 10 ILE HG21 H 1 0.944 0.003 . 1 . . . . 10 I HG2 . 15742 1 65 . 1 1 10 10 ILE HG22 H 1 0.944 0.003 . 1 . . . . 10 I HG2 . 15742 1 66 . 1 1 10 10 ILE HG23 H 1 0.944 0.003 . 1 . . . . 10 I HG2 . 15742 1 67 . 1 1 10 10 ILE N N 15 120.413 0.003 . 1 . . . . 10 I N . 15742 1 68 . 1 1 11 11 LEU H H 1 7.970 0.001 . 1 . . . . 11 L HN . 15742 1 69 . 1 1 11 11 LEU HA H 1 3.977 0.006 . 1 . . . . 11 L HA . 15742 1 70 . 1 1 11 11 LEU HB2 H 1 1.747 0.001 . 2 . . . . 11 L HB2 . 15742 1 71 . 1 1 11 11 LEU HB3 H 1 1.654 0.006 . 2 . . . . 11 L HB3 . 15742 1 72 . 1 1 11 11 LEU HD11 H 1 0.828 0.002 . 2 . . . . 11 L MD1 . 15742 1 73 . 1 1 11 11 LEU HD12 H 1 0.828 0.002 . 2 . . . . 11 L MD1 . 15742 1 74 . 1 1 11 11 LEU HD13 H 1 0.828 0.002 . 2 . . . . 11 L MD1 . 15742 1 75 . 1 1 11 11 LEU HD21 H 1 0.804 0.003 . 2 . . . . 11 L MD2 . 15742 1 76 . 1 1 11 11 LEU HD22 H 1 0.804 0.003 . 2 . . . . 11 L MD2 . 15742 1 77 . 1 1 11 11 LEU HD23 H 1 0.804 0.003 . 2 . . . . 11 L MD2 . 15742 1 78 . 1 1 11 11 LEU HG H 1 1.553 0.003 . 1 . . . . 11 L HG . 15742 1 79 . 1 1 11 11 LEU N N 15 119.889 0.003 . 1 . . . . 11 L N . 15742 1 80 . 1 1 12 12 ALA H H 1 8.492 0.002 . 1 . . . . 12 A HN . 15742 1 81 . 1 1 12 12 ALA HA H 1 4.091 0.003 . 1 . . . . 12 A HA . 15742 1 82 . 1 1 12 12 ALA HB1 H 1 1.535 0.002 . 1 . . . . 12 A MB . 15742 1 83 . 1 1 12 12 ALA HB2 H 1 1.535 0.002 . 1 . . . . 12 A MB . 15742 1 84 . 1 1 12 12 ALA HB3 H 1 1.535 0.002 . 1 . . . . 12 A MB . 15742 1 85 . 1 1 12 12 ALA N N 15 120.843 0.003 . 1 . . . . 12 A N . 15742 1 86 . 1 1 13 13 ALA H H 1 8.150 0.001 . 1 . . . . 13 A HN . 15742 1 87 . 1 1 13 13 ALA HA H 1 4.044 0.001 . 1 . . . . 13 A HA . 15742 1 88 . 1 1 13 13 ALA HB1 H 1 1.571 0.003 . 1 . . . . 13 A MB . 15742 1 89 . 1 1 13 13 ALA HB2 H 1 1.571 0.003 . 1 . . . . 13 A MB . 15742 1 90 . 1 1 13 13 ALA HB3 H 1 1.571 0.003 . 1 . . . . 13 A MB . 15742 1 91 . 1 1 13 13 ALA N N 15 120.771 0.003 . 1 . . . . 13 A N . 15742 1 92 . 1 1 14 14 ALA H H 1 8.595 0.002 . 1 . . . . 14 A HN . 15742 1 93 . 1 1 14 14 ALA HA H 1 4.042 0.002 . 1 . . . . 14 A HA . 15742 1 94 . 1 1 14 14 ALA HB1 H 1 1.555 0.004 . 1 . . . . 14 A MB . 15742 1 95 . 1 1 14 14 ALA HB2 H 1 1.555 0.004 . 1 . . . . 14 A MB . 15742 1 96 . 1 1 14 14 ALA HB3 H 1 1.555 0.004 . 1 . . . . 14 A MB . 15742 1 97 . 1 1 14 14 ALA N N 15 119.961 0.003 . 1 . . . . 14 A N . 15742 1 98 . 1 1 15 15 GLY H H 1 8.561 0.001 . 1 . . . . 15 G HN . 15742 1 99 . 1 1 15 15 GLY HA2 H 1 3.910 0.003 . 2 . . . . 15 G HA2 . 15742 1 100 . 1 1 15 15 GLY HA3 H 1 3.849 0.001 . 2 . . . . 15 G HA3 . 15742 1 101 . 1 1 15 15 GLY N N 15 104.854 0.003 . 1 . . . . 15 G N . 15742 1 102 . 1 1 16 16 ARG H H 1 8.102 0.002 . 1 . . . . 16 R HN . 15742 1 103 . 1 1 16 16 ARG HA H 1 4.181 0.006 . 1 . . . . 16 R HA . 15742 1 104 . 1 1 16 16 ARG HB2 H 1 2.073 0.003 . 2 . . . . 16 R HB2 . 15742 1 105 . 1 1 16 16 ARG HB3 H 1 1.801 0.003 . 2 . . . . 16 R HB3 . 15742 1 106 . 1 1 16 16 ARG HD2 H 1 3.302 0.002 . 2 . . . . 16 R HD2 . 15742 1 107 . 1 1 16 16 ARG HD3 H 1 3.226 0.003 . 2 . . . . 16 R HD3 . 15742 1 108 . 1 1 16 16 ARG HE H 1 7.408 0.002 . 1 . . . . 16 R HE . 15742 1 109 . 1 1 16 16 ARG N N 15 121.532 0.003 . 1 . . . . 16 R N . 15742 1 110 . 1 1 16 16 ARG NE N 15 83.272 0.000 . 1 . . . . 16 R NE . 15742 1 111 . 1 1 17 17 ILE H H 1 8.247 0.002 . 1 . . . . 17 I HN . 15742 1 112 . 1 1 17 17 ILE HA H 1 3.633 0.002 . 1 . . . . 17 I HA . 15742 1 113 . 1 1 17 17 ILE HB H 1 2.052 0.007 . 1 . . . . 17 I HB . 15742 1 114 . 1 1 17 17 ILE HD11 H 1 0.873 0.003 . 1 . . . . 17 I HD1 . 15742 1 115 . 1 1 17 17 ILE HD12 H 1 0.873 0.003 . 1 . . . . 17 I HD1 . 15742 1 116 . 1 1 17 17 ILE HD13 H 1 0.873 0.003 . 1 . . . . 17 I HD1 . 15742 1 117 . 1 1 17 17 ILE HG12 H 1 1.860 0.006 . 2 . . . . 17 I HG12 . 15742 1 118 . 1 1 17 17 ILE HG13 H 1 1.165 0.003 . 2 . . . . 17 I HG13 . 15742 1 119 . 1 1 17 17 ILE HG21 H 1 0.991 0.002 . 1 . . . . 17 I HG2 . 15742 1 120 . 1 1 17 17 ILE HG22 H 1 0.991 0.002 . 1 . . . . 17 I HG2 . 15742 1 121 . 1 1 17 17 ILE HG23 H 1 0.991 0.002 . 1 . . . . 17 I HG2 . 15742 1 122 . 1 1 17 17 ILE N N 15 119.201 0.003 . 1 . . . . 17 I N . 15742 1 123 . 1 1 18 18 PHE H H 1 8.398 0.002 . 1 . . . . 18 F HN . 15742 1 124 . 1 1 18 18 PHE HA H 1 4.218 0.002 . 1 . . . . 18 F HA . 15742 1 125 . 1 1 18 18 PHE HB2 H 1 3.359 0.002 . 2 . . . . 18 F HB2 . 15742 1 126 . 1 1 18 18 PHE HB3 H 1 3.282 0.004 . 2 . . . . 18 F HB3 . 15742 1 127 . 1 1 18 18 PHE HD1 H 1 7.205 0.002 . 3 . . . . 18 F QD . 15742 1 128 . 1 1 18 18 PHE HD2 H 1 7.205 0.002 . 3 . . . . 18 F QD . 15742 1 129 . 1 1 18 18 PHE HE1 H 1 7.147 0.002 . 3 . . . . 18 F QE . 15742 1 130 . 1 1 18 18 PHE HE2 H 1 7.147 0.002 . 3 . . . . 18 F QE . 15742 1 131 . 1 1 18 18 PHE N N 15 119.810 0.003 . 1 . . . . 18 F N . 15742 1 132 . 1 1 19 19 GLU H H 1 8.311 0.001 . 1 . . . . 19 E HN . 15742 1 133 . 1 1 19 19 GLU HA H 1 3.827 0.003 . 1 . . . . 19 E HA . 15742 1 134 . 1 1 19 19 GLU HB2 H 1 2.479 0.002 . 2 . . . . 19 E HB2 . 15742 1 135 . 1 1 19 19 GLU HB3 H 1 2.197 0.003 . 2 . . . . 19 E HB3 . 15742 1 136 . 1 1 19 19 GLU HG2 H 1 2.854 0.005 . 2 . . . . 19 E QG . 15742 1 137 . 1 1 19 19 GLU HG3 H 1 2.854 0.005 . 2 . . . . 19 E QG . 15742 1 138 . 1 1 19 19 GLU N N 15 116.913 0.003 . 1 . . . . 19 E N . 15742 1 139 . 1 1 20 20 VAL H H 1 8.188 0.001 . 1 . . . . 20 V HN . 15742 1 140 . 1 1 20 20 VAL HA H 1 3.642 0.004 . 1 . . . . 20 V HA . 15742 1 141 . 1 1 20 20 VAL HB H 1 2.292 0.002 . 1 . . . . 20 V HB . 15742 1 142 . 1 1 20 20 VAL HG11 H 1 1.117 0.002 . 2 . . . . 20 V MG1 . 15742 1 143 . 1 1 20 20 VAL HG12 H 1 1.117 0.002 . 2 . . . . 20 V MG1 . 15742 1 144 . 1 1 20 20 VAL HG13 H 1 1.117 0.002 . 2 . . . . 20 V MG1 . 15742 1 145 . 1 1 20 20 VAL HG21 H 1 0.996 0.002 . 2 . . . . 20 V MG2 . 15742 1 146 . 1 1 20 20 VAL HG22 H 1 0.996 0.002 . 2 . . . . 20 V MG2 . 15742 1 147 . 1 1 20 20 VAL HG23 H 1 0.996 0.002 . 2 . . . . 20 V MG2 . 15742 1 148 . 1 1 20 20 VAL N N 15 118.839 0.003 . 1 . . . . 20 V N . 15742 1 149 . 1 1 21 21 MET H H 1 8.366 0.001 . 1 . . . . 21 M HN . 15742 1 150 . 1 1 21 21 MET HA H 1 4.100 0.005 . 1 . . . . 21 M HA . 15742 1 151 . 1 1 21 21 MET HB2 H 1 2.287 0.002 . 2 . . . . 21 M HB2 . 15742 1 152 . 1 1 21 21 MET HB3 H 1 1.997 0.003 . 2 . . . . 21 M HB3 . 15742 1 153 . 1 1 21 21 MET HG2 H 1 2.787 0.002 . 2 . . . . 21 M HG2 . 15742 1 154 . 1 1 21 21 MET HG3 H 1 2.490 0.003 . 2 . . . . 21 M HG3 . 15742 1 155 . 1 1 21 21 MET N N 15 119.506 0.003 . 1 . . . . 21 M N . 15742 1 156 . 1 1 22 22 VAL H H 1 8.401 0.002 . 1 . . . . 22 V HN . 15742 1 157 . 1 1 22 22 VAL HA H 1 3.437 0.001 . 1 . . . . 22 V HA . 15742 1 158 . 1 1 22 22 VAL HB H 1 2.005 0.003 . 1 . . . . 22 V HB . 15742 1 159 . 1 1 22 22 VAL HG11 H 1 0.882 0.002 . 2 . . . . 22 V MG1 . 15742 1 160 . 1 1 22 22 VAL HG12 H 1 0.882 0.002 . 2 . . . . 22 V MG1 . 15742 1 161 . 1 1 22 22 VAL HG13 H 1 0.882 0.002 . 2 . . . . 22 V MG1 . 15742 1 162 . 1 1 22 22 VAL HG21 H 1 0.584 0.001 . 2 . . . . 22 V MG2 . 15742 1 163 . 1 1 22 22 VAL HG22 H 1 0.584 0.001 . 2 . . . . 22 V MG2 . 15742 1 164 . 1 1 22 22 VAL HG23 H 1 0.584 0.001 . 2 . . . . 22 V MG2 . 15742 1 165 . 1 1 22 22 VAL N N 15 120.943 0.003 . 1 . . . . 22 V N . 15742 1 166 . 1 1 23 23 GLU H H 1 8.529 0.001 . 1 . . . . 23 E HN . 15742 1 167 . 1 1 23 23 GLU HA H 1 4.123 0.007 . 1 . . . . 23 E HA . 15742 1 168 . 1 1 23 23 GLU HB2 H 1 2.312 0.002 . 2 . . . . 23 E HB2 . 15742 1 169 . 1 1 23 23 GLU HB3 H 1 2.190 0.002 . 2 . . . . 23 E HB3 . 15742 1 170 . 1 1 23 23 GLU HG2 H 1 2.668 0.003 . 2 . . . . 23 E HG2 . 15742 1 171 . 1 1 23 23 GLU HG3 H 1 2.465 0.005 . 2 . . . . 23 E HG3 . 15742 1 172 . 1 1 23 23 GLU N N 15 119.294 0.003 . 1 . . . . 23 E N . 15742 1 173 . 1 1 24 24 GLY H H 1 9.007 0.001 . 1 . . . . 24 G HN . 15742 1 174 . 1 1 24 24 GLY HA2 H 1 3.883 0.001 . 2 . . . . 24 G HA2 . 15742 1 175 . 1 1 24 24 GLY HA3 H 1 3.946 0.004 . 2 . . . . 24 G HA3 . 15742 1 176 . 1 1 24 24 GLY N N 15 106.427 0.003 . 1 . . . . 24 G N . 15742 1 177 . 1 1 25 25 HIS H H 1 8.426 0.002 . 1 . . . . 25 H HN . 15742 1 178 . 1 1 25 25 HIS HA H 1 4.277 0.004 . 1 . . . . 25 H HA . 15742 1 179 . 1 1 25 25 HIS HB2 H 1 3.436 0.002 . 2 . . . . 25 H HB2 . 15742 1 180 . 1 1 25 25 HIS HB3 H 1 3.279 0.005 . 2 . . . . 25 H HB3 . 15742 1 181 . 1 1 25 25 HIS HD2 H 1 6.317 0.001 . 1 . . . . 25 H HD2 . 15742 1 182 . 1 1 25 25 HIS HE1 H 1 8.522 0.003 . 1 . . . . 25 H HE1 . 15742 1 183 . 1 1 25 25 HIS N N 15 121.686 0.003 . 1 . . . . 25 H N . 15742 1 184 . 1 1 26 26 TRP H H 1 8.346 0.002 . 1 . . . . 26 W HN . 15742 1 185 . 1 1 26 26 TRP HA H 1 4.356 0.001 . 1 . . . . 26 W HA . 15742 1 186 . 1 1 26 26 TRP HB2 H 1 3.429 0.003 . 2 . . . . 26 W HB2 . 15742 1 187 . 1 1 26 26 TRP HB3 H 1 3.329 0.001 . 2 . . . . 26 W HB3 . 15742 1 188 . 1 1 26 26 TRP HD1 H 1 7.267 0.001 . 1 . . . . 26 W HD1 . 15742 1 189 . 1 1 26 26 TRP HE1 H 1 10.215 0.002 . 1 . . . . 26 W HE1 . 15742 1 190 . 1 1 26 26 TRP HE3 H 1 7.567 0.003 . 1 . . . . 26 W HE3 . 15742 1 191 . 1 1 26 26 TRP HH2 H 1 7.173 0.002 . 1 . . . . 26 W HH2 . 15742 1 192 . 1 1 26 26 TRP HZ2 H 1 7.416 0.002 . 1 . . . . 26 W HZ2 . 15742 1 193 . 1 1 26 26 TRP HZ3 H 1 7.070 0.001 . 1 . . . . 26 W HZ3 . 15742 1 194 . 1 1 26 26 TRP N N 15 120.264 0.003 . 1 . . . . 26 W N . 15742 1 195 . 1 1 27 27 GLU H H 1 8.899 0.001 . 1 . . . . 27 E HN . 15742 1 196 . 1 1 27 27 GLU HA H 1 4.084 0.002 . 1 . . . . 27 E HA . 15742 1 197 . 1 1 27 27 GLU HB2 H 1 2.178 0.002 . 2 . . . . 27 E HB2 . 15742 1 198 . 1 1 27 27 GLU HB3 H 1 2.352 0.006 . 2 . . . . 27 E HB3 . 15742 1 199 . 1 1 27 27 GLU HG2 H 1 2.461 0.006 . 2 . . . . 27 E HG2 . 15742 1 200 . 1 1 27 27 GLU HG3 H 1 2.688 0.005 . 2 . . . . 27 E HG3 . 15742 1 201 . 1 1 27 27 GLU N N 15 118.741 0.003 . 1 . . . . 27 E N . 15742 1 202 . 1 1 28 28 THR H H 1 7.927 0.002 . 1 . . . . 28 T HN . 15742 1 203 . 1 1 28 28 THR HA H 1 4.298 0.002 . 1 . . . . 28 T HA . 15742 1 204 . 1 1 28 28 THR HB H 1 3.885 0.002 . 1 . . . . 28 T HB . 15742 1 205 . 1 1 28 28 THR HG21 H 1 1.218 0.001 . 1 . . . . 28 T HG2 . 15742 1 206 . 1 1 28 28 THR HG22 H 1 1.218 0.001 . 1 . . . . 28 T HG2 . 15742 1 207 . 1 1 28 28 THR HG23 H 1 1.218 0.001 . 1 . . . . 28 T HG2 . 15742 1 208 . 1 1 28 28 THR N N 15 115.172 0.003 . 1 . . . . 28 T N . 15742 1 209 . 1 1 29 29 VAL H H 1 7.889 0.006 . 1 . . . . 29 V HN . 15742 1 210 . 1 1 29 29 VAL HA H 1 3.493 0.001 . 1 . . . . 29 V HA . 15742 1 211 . 1 1 29 29 VAL HB H 1 2.121 0.002 . 1 . . . . 29 V HB . 15742 1 212 . 1 1 29 29 VAL HG11 H 1 0.737 0.001 . 2 . . . . 29 V MG1 . 15742 1 213 . 1 1 29 29 VAL HG12 H 1 0.737 0.001 . 2 . . . . 29 V MG1 . 15742 1 214 . 1 1 29 29 VAL HG13 H 1 0.737 0.001 . 2 . . . . 29 V MG1 . 15742 1 215 . 1 1 29 29 VAL HG21 H 1 0.907 0.003 . 2 . . . . 29 V MG2 . 15742 1 216 . 1 1 29 29 VAL HG22 H 1 0.907 0.003 . 2 . . . . 29 V MG2 . 15742 1 217 . 1 1 29 29 VAL HG23 H 1 0.907 0.003 . 2 . . . . 29 V MG2 . 15742 1 218 . 1 1 29 29 VAL N N 15 121.045 0.003 . 1 . . . . 29 V N . 15742 1 219 . 1 1 30 30 GLY H H 1 8.443 0.002 . 1 . . . . 30 G HN . 15742 1 220 . 1 1 30 30 GLY HA2 H 1 3.833 0.002 . 2 . . . . 30 G HA2 . 15742 1 221 . 1 1 30 30 GLY HA3 H 1 3.797 0.006 . 2 . . . . 30 G HA3 . 15742 1 222 . 1 1 30 30 GLY N N 15 106.495 0.003 . 1 . . . . 30 G N . 15742 1 223 . 1 1 31 31 MET H H 1 8.355 0.002 . 1 . . . . 31 M HN . 15742 1 224 . 1 1 31 31 MET HA H 1 4.246 0.003 . 1 . . . . 31 M HA . 15742 1 225 . 1 1 31 31 MET HB2 H 1 2.335 0.004 . 2 . . . . 31 M HB2 . 15742 1 226 . 1 1 31 31 MET HB3 H 1 2.185 0.002 . 2 . . . . 31 M HB3 . 15742 1 227 . 1 1 31 31 MET HG2 H 1 2.612 0.003 . 2 . . . . 31 M HG2 . 15742 1 228 . 1 1 31 31 MET HG3 H 1 2.774 0.002 . 2 . . . . 31 M HG3 . 15742 1 229 . 1 1 31 31 MET N N 15 120.733 0.003 . 1 . . . . 31 M N . 15742 1 230 . 1 1 32 32 LEU H H 1 8.353 0.001 . 1 . . . . 32 L HN . 15742 1 231 . 1 1 32 32 LEU HA H 1 4.092 0.003 . 1 . . . . 32 L HA . 15742 1 232 . 1 1 32 32 LEU HB2 H 1 1.882 0.001 . 2 . . . . 32 L QB . 15742 1 233 . 1 1 32 32 LEU HB3 H 1 1.882 0.001 . 2 . . . . 32 L QB . 15742 1 234 . 1 1 32 32 LEU HD11 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 235 . 1 1 32 32 LEU HD12 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 236 . 1 1 32 32 LEU HD13 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 237 . 1 1 32 32 LEU HD21 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 238 . 1 1 32 32 LEU HD22 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 239 . 1 1 32 32 LEU HD23 H 1 0.894 0.002 . 2 . . . . 32 L HD# . 15742 1 240 . 1 1 32 32 LEU HG H 1 1.743 0.005 . 1 . . . . 32 L HG . 15742 1 241 . 1 1 32 32 LEU N N 15 122.587 0.003 . 1 . . . . 32 L N . 15742 1 242 . 1 1 33 33 PHE H H 1 8.723 0.001 . 1 . . . . 33 F HN . 15742 1 243 . 1 1 33 33 PHE HA H 1 4.198 0.002 . 1 . . . . 33 F HA . 15742 1 244 . 1 1 33 33 PHE HB2 H 1 3.238 0.008 . 2 . . . . 33 F QB . 15742 1 245 . 1 1 33 33 PHE HB3 H 1 3.238 0.008 . 2 . . . . 33 F QB . 15742 1 246 . 1 1 33 33 PHE HD1 H 1 7.291 0.002 . 3 . . . . 33 F QD . 15742 1 247 . 1 1 33 33 PHE HD2 H 1 7.291 0.002 . 3 . . . . 33 F QD . 15742 1 248 . 1 1 33 33 PHE N N 15 119.435 0.003 . 1 . . . . 33 F N . 15742 1 249 . 1 1 34 34 ASP H H 1 8.824 0.001 . 1 . . . . 34 D HN . 15742 1 250 . 1 1 34 34 ASP HA H 1 4.475 0.002 . 1 . . . . 34 D HA . 15742 1 251 . 1 1 34 34 ASP HB2 H 1 3.120 0.003 . 2 . . . . 34 D HB2 . 15742 1 252 . 1 1 34 34 ASP HB3 H 1 2.875 0.012 . 2 . . . . 34 D HB3 . 15742 1 253 . 1 1 34 34 ASP N N 15 117.868 0.003 . 1 . . . . 34 D N . 15742 1 254 . 1 1 35 35 SER H H 1 8.311 0.002 . 1 . . . . 35 S HN . 15742 1 255 . 1 1 35 35 SER HA H 1 4.149 0.002 . 1 . . . . 35 S HA . 15742 1 256 . 1 1 35 35 SER HB2 H 1 3.970 0.001 . 2 . . . . 35 S QB . 15742 1 257 . 1 1 35 35 SER HB3 H 1 3.970 0.001 . 2 . . . . 35 S QB . 15742 1 258 . 1 1 35 35 SER N N 15 115.581 0.003 . 1 . . . . 35 S N . 15742 1 259 . 1 1 36 36 LEU H H 1 8.397 0.001 . 1 . . . . 36 L HN . 15742 1 260 . 1 1 36 36 LEU HA H 1 4.164 0.002 . 1 . . . . 36 L HA . 15742 1 261 . 1 1 36 36 LEU HB2 H 1 1.839 0.003 . 2 . . . . 36 L QB . 15742 1 262 . 1 1 36 36 LEU HB3 H 1 1.839 0.003 . 2 . . . . 36 L QB . 15742 1 263 . 1 1 36 36 LEU HD11 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 264 . 1 1 36 36 LEU HD12 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 265 . 1 1 36 36 LEU HD13 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 266 . 1 1 36 36 LEU HD21 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 267 . 1 1 36 36 LEU HD22 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 268 . 1 1 36 36 LEU HD23 H 1 0.890 0.003 . 2 . . . . 36 L HD# . 15742 1 269 . 1 1 36 36 LEU HG H 1 1.600 0.003 . 1 . . . . 36 L HG . 15742 1 270 . 1 1 36 36 LEU N N 15 122.970 0.003 . 1 . . . . 36 L N . 15742 1 271 . 1 1 37 37 GLY H H 1 8.658 0.003 . 1 . . . . 37 G HN . 15742 1 272 . 1 1 37 37 GLY HA2 H 1 3.794 0.002 . 2 . . . . 37 G QA . 15742 1 273 . 1 1 37 37 GLY HA3 H 1 3.794 0.002 . 2 . . . . 37 G QA . 15742 1 274 . 1 1 37 37 GLY N N 15 109.305 0.003 . 1 . . . . 37 G N . 15742 1 275 . 1 1 38 38 LYS H H 1 8.338 0.002 . 1 . . . . 38 K HN . 15742 1 276 . 1 1 38 38 LYS HA H 1 4.003 0.002 . 1 . . . . 38 K HA . 15742 1 277 . 1 1 38 38 LYS HB2 H 1 1.955 0.004 . 2 . . . . 38 K HB2 . 15742 1 278 . 1 1 38 38 LYS HB3 H 1 1.840 0.004 . 2 . . . . 38 K HB3 . 15742 1 279 . 1 1 38 38 LYS HD2 H 1 1.670 0.003 . 2 . . . . 38 K QD . 15742 1 280 . 1 1 38 38 LYS HD3 H 1 1.670 0.003 . 2 . . . . 38 K QD . 15742 1 281 . 1 1 38 38 LYS HE2 H 1 2.898 0.003 . 2 . . . . 38 K QE . 15742 1 282 . 1 1 38 38 LYS HE3 H 1 2.898 0.003 . 2 . . . . 38 K QE . 15742 1 283 . 1 1 38 38 LYS HG2 H 1 1.431 0.002 . 2 . . . . 38 K QG . 15742 1 284 . 1 1 38 38 LYS HG3 H 1 1.431 0.002 . 2 . . . . 38 K QG . 15742 1 285 . 1 1 38 38 LYS N N 15 121.644 0.003 . 1 . . . . 38 K N . 15742 1 286 . 1 1 39 39 GLY H H 1 8.525 0.006 . 1 . . . . 39 G HN . 15742 1 287 . 1 1 39 39 GLY HA2 H 1 3.862 0.006 . 2 . . . . 39 G HA2 . 15742 1 288 . 1 1 39 39 GLY HA3 H 1 3.789 0.005 . 2 . . . . 39 G HA3 . 15742 1 289 . 1 1 39 39 GLY N N 15 106.016 0.003 . 1 . . . . 39 G N . 15742 1 290 . 1 1 40 40 THR H H 1 8.171 0.001 . 1 . . . . 40 T HN . 15742 1 291 . 1 1 40 40 THR HA H 1 4.313 0.004 . 1 . . . . 40 T HA . 15742 1 292 . 1 1 40 40 THR HB H 1 3.859 0.001 . 1 . . . . 40 T HB . 15742 1 293 . 1 1 40 40 THR HG21 H 1 1.250 0.002 . 1 . . . . 40 T HG2 . 15742 1 294 . 1 1 40 40 THR HG22 H 1 1.250 0.002 . 1 . . . . 40 T HG2 . 15742 1 295 . 1 1 40 40 THR HG23 H 1 1.250 0.002 . 1 . . . . 40 T HG2 . 15742 1 296 . 1 1 40 40 THR N N 15 117.245 0.003 . 1 . . . . 40 T N . 15742 1 297 . 1 1 41 41 MET H H 1 8.097 0.001 . 1 . . . . 41 M HN . 15742 1 298 . 1 1 41 41 MET HA H 1 4.167 0.002 . 1 . . . . 41 M HA . 15742 1 299 . 1 1 41 41 MET HB2 H 1 2.289 0.003 . 2 . . . . 41 M HB2 . 15742 1 300 . 1 1 41 41 MET HB3 H 1 2.117 0.005 . 2 . . . . 41 M HB3 . 15742 1 301 . 1 1 41 41 MET HG2 H 1 2.726 0.004 . 2 . . . . 41 M HG2 . 15742 1 302 . 1 1 41 41 MET HG3 H 1 2.569 0.004 . 2 . . . . 41 M HG3 . 15742 1 303 . 1 1 41 41 MET N N 15 120.857 0.003 . 1 . . . . 41 M N . 15742 1 304 . 1 1 42 42 ARG H H 1 8.193 0.003 . 1 . . . . 42 R HN . 15742 1 305 . 1 1 42 42 ARG HA H 1 3.924 0.003 . 1 . . . . 42 R HA . 15742 1 306 . 1 1 42 42 ARG HB2 H 1 2.011 0.002 . 2 . . . . 42 R HB2 . 15742 1 307 . 1 1 42 42 ARG HB3 H 1 1.778 0.003 . 2 . . . . 42 R HB3 . 15742 1 308 . 1 1 42 42 ARG HD2 H 1 3.209 0.002 . 2 . . . . 42 R QD . 15742 1 309 . 1 1 42 42 ARG HD3 H 1 3.209 0.002 . 2 . . . . 42 R QD . 15742 1 310 . 1 1 42 42 ARG HE H 1 7.713 0.002 . 1 . . . . 42 R HE . 15742 1 311 . 1 1 42 42 ARG HG2 H 1 1.669 0.003 . 2 . . . . 42 R QG . 15742 1 312 . 1 1 42 42 ARG HG3 H 1 1.669 0.003 . 2 . . . . 42 R QG . 15742 1 313 . 1 1 42 42 ARG N N 15 119.314 0.003 . 1 . . . . 42 R N . 15742 1 314 . 1 1 42 42 ARG NE N 15 83.897 0.000 . 1 . . . . 42 R NE . 15742 1 315 . 1 1 43 43 ILE H H 1 8.166 0.002 . 1 . . . . 43 I HN . 15742 1 316 . 1 1 43 43 ILE HA H 1 3.718 0.002 . 1 . . . . 43 I HA . 15742 1 317 . 1 1 43 43 ILE HB H 1 1.974 0.002 . 1 . . . . 43 I HB . 15742 1 318 . 1 1 43 43 ILE HD11 H 1 0.865 0.001 . 1 . . . . 43 I HD1 . 15742 1 319 . 1 1 43 43 ILE HD12 H 1 0.865 0.001 . 1 . . . . 43 I HD1 . 15742 1 320 . 1 1 43 43 ILE HD13 H 1 0.865 0.001 . 1 . . . . 43 I HD1 . 15742 1 321 . 1 1 43 43 ILE HG12 H 1 1.792 0.002 . 2 . . . . 43 I HG12 . 15742 1 322 . 1 1 43 43 ILE HG13 H 1 1.182 0.001 . 2 . . . . 43 I HG13 . 15742 1 323 . 1 1 43 43 ILE HG21 H 1 0.958 0.003 . 1 . . . . 43 I HG2 . 15742 1 324 . 1 1 43 43 ILE HG22 H 1 0.958 0.003 . 1 . . . . 43 I HG2 . 15742 1 325 . 1 1 43 43 ILE HG23 H 1 0.958 0.003 . 1 . . . . 43 I HG2 . 15742 1 326 . 1 1 43 43 ILE N N 15 119.185 0.003 . 1 . . . . 43 I N . 15742 1 327 . 1 1 44 44 ASN H H 1 8.151 0.002 . 1 . . . . 44 N HN . 15742 1 328 . 1 1 44 44 ASN HA H 1 4.457 0.003 . 1 . . . . 44 N HA . 15742 1 329 . 1 1 44 44 ASN HB2 H 1 2.901 0.002 . 2 . . . . 44 N HB2 . 15742 1 330 . 1 1 44 44 ASN HB3 H 1 2.694 0.003 . 2 . . . . 44 N HB3 . 15742 1 331 . 1 1 44 44 ASN HD21 H 1 7.306 0.003 . 2 . . . . 44 N HD21 . 15742 1 332 . 1 1 44 44 ASN HD22 H 1 6.579 0.002 . 2 . . . . 44 N HD22 . 15742 1 333 . 1 1 44 44 ASN N N 15 118.343 0.003 . 1 . . . . 44 N N . 15742 1 334 . 1 1 44 44 ASN ND2 N 15 107.605 0.000 . 1 . . . . 44 N ND2 . 15742 1 335 . 1 1 45 45 ARG H H 1 8.550 0.001 . 1 . . . . 45 R HN . 15742 1 336 . 1 1 45 45 ARG HA H 1 4.049 0.002 . 1 . . . . 45 R HA . 15742 1 337 . 1 1 45 45 ARG HB2 H 1 2.007 0.005 . 2 . . . . 45 R HB2 . 15742 1 338 . 1 1 45 45 ARG HB3 H 1 1.879 0.003 . 2 . . . . 45 R HB3 . 15742 1 339 . 1 1 45 45 ARG HD2 H 1 3.229 0.001 . 2 . . . . 45 R HD2 . 15742 1 340 . 1 1 45 45 ARG HD3 H 1 3.165 0.002 . 2 . . . . 45 R HD3 . 15742 1 341 . 1 1 45 45 ARG HE H 1 7.343 0.001 . 1 . . . . 45 R HE . 15742 1 342 . 1 1 45 45 ARG HG2 H 1 1.700 0.003 . 2 . . . . 45 R QG . 15742 1 343 . 1 1 45 45 ARG HG3 H 1 1.700 0.003 . 2 . . . . 45 R QG . 15742 1 344 . 1 1 45 45 ARG N N 15 119.370 0.003 . 1 . . . . 45 R N . 15742 1 345 . 1 1 45 45 ARG NE N 15 83.159 0.000 . 1 . . . . 45 R NE . 15742 1 346 . 1 1 46 46 ASN H H 1 8.363 0.001 . 1 . . . . 46 N HN . 15742 1 347 . 1 1 46 46 ASN HA H 1 4.506 0.002 . 1 . . . . 46 N HA . 15742 1 348 . 1 1 46 46 ASN HB2 H 1 2.996 0.002 . 2 . . . . 46 N HB2 . 15742 1 349 . 1 1 46 46 ASN HB3 H 1 2.748 0.003 . 2 . . . . 46 N HB3 . 15742 1 350 . 1 1 46 46 ASN HD21 H 1 7.545 0.001 . 2 . . . . 46 N HD21 . 15742 1 351 . 1 1 46 46 ASN HD22 H 1 6.770 0.002 . 2 . . . . 46 N HD22 . 15742 1 352 . 1 1 46 46 ASN N N 15 118.424 0.003 . 1 . . . . 46 N N . 15742 1 353 . 1 1 46 46 ASN ND2 N 15 107.543 0.002 . 1 . . . . 46 N ND2 . 15742 1 354 . 1 1 47 47 ALA H H 1 8.645 0.002 . 1 . . . . 47 A HN . 15742 1 355 . 1 1 47 47 ALA HA H 1 4.089 0.002 . 1 . . . . 47 A HA . 15742 1 356 . 1 1 47 47 ALA HB1 H 1 1.505 0.002 . 1 . . . . 47 A MB . 15742 1 357 . 1 1 47 47 ALA HB2 H 1 1.505 0.002 . 1 . . . . 47 A MB . 15742 1 358 . 1 1 47 47 ALA HB3 H 1 1.505 0.002 . 1 . . . . 47 A MB . 15742 1 359 . 1 1 47 47 ALA N N 15 124.193 0.003 . 1 . . . . 47 A N . 15742 1 360 . 1 1 48 48 TYR H H 1 8.360 0.002 . 1 . . . . 48 Y HN . 15742 1 361 . 1 1 48 48 TYR HA H 1 4.212 0.001 . 1 . . . . 48 Y HA . 15742 1 362 . 1 1 48 48 TYR HB2 H 1 3.107 0.002 . 2 . . . . 48 Y HB2 . 15742 1 363 . 1 1 48 48 TYR HB3 H 1 2.996 0.001 . 2 . . . . 48 Y HB3 . 15742 1 364 . 1 1 48 48 TYR HD1 H 1 7.096 0.002 . 3 . . . . 48 Y QD . 15742 1 365 . 1 1 48 48 TYR HD2 H 1 7.096 0.002 . 3 . . . . 48 Y QD . 15742 1 366 . 1 1 48 48 TYR HE1 H 1 6.717 0.003 . 3 . . . . 48 Y QE . 15742 1 367 . 1 1 48 48 TYR HE2 H 1 6.717 0.003 . 3 . . . . 48 Y QE . 15742 1 368 . 1 1 48 48 TYR N N 15 117.771 0.003 . 1 . . . . 48 Y N . 15742 1 369 . 1 1 49 49 GLY H H 1 8.614 0.001 . 1 . . . . 49 G HN . 15742 1 370 . 1 1 49 49 GLY HA2 H 1 3.860 0.002 . 2 . . . . 49 G QA . 15742 1 371 . 1 1 49 49 GLY HA3 H 1 3.860 0.002 . 2 . . . . 49 G QA . 15742 1 372 . 1 1 49 49 GLY N N 15 105.737 0.003 . 1 . . . . 49 G N . 15742 1 373 . 1 1 50 50 SER H H 1 8.109 0.002 . 1 . . . . 50 S HN . 15742 1 374 . 1 1 50 50 SER HA H 1 4.304 0.001 . 1 . . . . 50 S HA . 15742 1 375 . 1 1 50 50 SER HB2 H 1 4.040 0.002 . 2 . . . . 50 S HB2 . 15742 1 376 . 1 1 50 50 SER HB3 H 1 3.950 0.002 . 2 . . . . 50 S HB3 . 15742 1 377 . 1 1 50 50 SER N N 15 116.031 0.003 . 1 . . . . 50 S N . 15742 1 378 . 1 1 51 51 MET H H 1 7.911 0.001 . 1 . . . . 51 M HN . 15742 1 379 . 1 1 51 51 MET HA H 1 4.380 0.000 . 1 . . . . 51 M HA . 15742 1 380 . 1 1 51 51 MET HB2 H 1 2.158 0.003 . 2 . . . . 51 M HB2 . 15742 1 381 . 1 1 51 51 MET HB3 H 1 2.046 0.001 . 2 . . . . 51 M HB3 . 15742 1 382 . 1 1 51 51 MET HG2 H 1 2.702 0.003 . 2 . . . . 51 M HG2 . 15742 1 383 . 1 1 51 51 MET HG3 H 1 2.552 0.001 . 2 . . . . 51 M HG3 . 15742 1 384 . 1 1 51 51 MET N N 15 119.528 0.003 . 1 . . . . 51 M N . 15742 1 385 . 1 1 52 52 GLY H H 1 8.235 0.002 . 1 . . . . 52 G HN . 15742 1 386 . 1 1 52 52 GLY HA2 H 1 3.863 0.003 . 2 . . . . 52 G QA . 15742 1 387 . 1 1 52 52 GLY HA3 H 1 3.863 0.003 . 2 . . . . 52 G QA . 15742 1 388 . 1 1 52 52 GLY N N 15 106.413 0.003 . 1 . . . . 52 G N . 15742 1 389 . 1 1 53 53 GLY H H 1 8.239 0.001 . 1 . . . . 53 G HN . 15742 1 390 . 1 1 53 53 GLY HA2 H 1 3.706 0.004 . 2 . . . . 53 G QA . 15742 1 391 . 1 1 53 53 GLY HA3 H 1 3.706 0.004 . 2 . . . . 53 G QA . 15742 1 392 . 1 1 53 53 GLY N N 15 107.655 0.003 . 1 . . . . 53 G N . 15742 1 393 . 1 1 54 54 GLY H H 1 8.200 0.001 . 1 . . . . 54 G HN . 15742 1 394 . 1 1 54 54 GLY HA2 H 1 3.889 0.000 . 2 . . . . 54 G HA2 . 15742 1 395 . 1 1 54 54 GLY HA3 H 1 3.828 0.002 . 2 . . . . 54 G HA3 . 15742 1 396 . 1 1 54 54 GLY N N 15 107.173 0.003 . 1 . . . . 54 G N . 15742 1 397 . 1 1 55 55 SER H H 1 7.995 0.002 . 1 . . . . 55 S HN . 15742 1 398 . 1 1 55 55 SER HA H 1 4.300 0.003 . 1 . . . . 55 S HA . 15742 1 399 . 1 1 55 55 SER HB2 H 1 3.958 0.002 . 2 . . . . 55 S HB2 . 15742 1 400 . 1 1 55 55 SER HB3 H 1 3.886 0.001 . 2 . . . . 55 S HB3 . 15742 1 401 . 1 1 55 55 SER N N 15 115.203 0.003 . 1 . . . . 55 S N . 15742 1 402 . 1 1 56 56 LEU H H 1 7.827 0.001 . 1 . . . . 56 L HN . 15742 1 403 . 1 1 56 56 LEU HA H 1 4.297 0.001 . 1 . . . . 56 L HA . 15742 1 404 . 1 1 56 56 LEU HB2 H 1 1.756 0.006 . 2 . . . . 56 L QB . 15742 1 405 . 1 1 56 56 LEU HB3 H 1 1.756 0.006 . 2 . . . . 56 L QB . 15742 1 406 . 1 1 56 56 LEU HD11 H 1 0.942 0.003 . 2 . . . . 56 L MD1 . 15742 1 407 . 1 1 56 56 LEU HD12 H 1 0.942 0.003 . 2 . . . . 56 L MD1 . 15742 1 408 . 1 1 56 56 LEU HD13 H 1 0.942 0.003 . 2 . . . . 56 L MD1 . 15742 1 409 . 1 1 56 56 LEU HD21 H 1 0.899 0.003 . 2 . . . . 56 L MD2 . 15742 1 410 . 1 1 56 56 LEU HD22 H 1 0.899 0.003 . 2 . . . . 56 L MD2 . 15742 1 411 . 1 1 56 56 LEU HD23 H 1 0.899 0.003 . 2 . . . . 56 L MD2 . 15742 1 412 . 1 1 56 56 LEU HG H 1 1.636 0.002 . 1 . . . . 56 L HG . 15742 1 413 . 1 1 56 56 LEU N N 15 120.264 0.003 . 1 . . . . 56 L N . 15742 1 414 . 1 1 57 57 ARG H H 1 7.792 0.001 . 1 . . . . 57 R HN . 15742 1 415 . 1 1 57 57 ARG HA H 1 4.290 0.003 . 1 . . . . 57 R HA . 15742 1 416 . 1 1 57 57 ARG HB2 H 1 1.933 0.004 . 2 . . . . 57 R HB2 . 15742 1 417 . 1 1 57 57 ARG HB3 H 1 1.831 0.002 . 2 . . . . 57 R HB3 . 15742 1 418 . 1 1 57 57 ARG HD2 H 1 3.186 0.005 . 2 . . . . 57 R QD . 15742 1 419 . 1 1 57 57 ARG HD3 H 1 3.186 0.005 . 2 . . . . 57 R QD . 15742 1 420 . 1 1 57 57 ARG HE H 1 7.312 0.002 . 1 . . . . 57 R HE . 15742 1 421 . 1 1 57 57 ARG HG2 H 1 1.694 0.000 . 2 . . . . 57 R HG2 . 15742 1 422 . 1 1 57 57 ARG HG3 H 1 1.653 0.005 . 2 . . . . 57 R HG3 . 15742 1 423 . 1 1 57 57 ARG N N 15 116.558 0.003 . 1 . . . . 57 R N . 15742 1 424 . 1 1 57 57 ARG NE N 15 83.591 0.000 . 1 . . . . 57 R NE . 15742 1 425 . 1 1 58 58 GLY H H 1 8.062 0.001 . 1 . . . . 58 G HN . 15742 1 426 . 1 1 58 58 GLY HA2 H 1 3.972 0.000 . 2 . . . . 58 G HA2 . 15742 1 427 . 1 1 58 58 GLY HA3 H 1 3.941 0.000 . 2 . . . . 58 G HA3 . 15742 1 428 . 1 1 58 58 GLY N N 15 106.017 0.003 . 1 . . . . 58 G N . 15742 1 429 . 1 1 59 59 SER H H 1 7.738 0.001 . 1 . . . . 59 S HN . 15742 1 430 . 1 1 59 59 SER HA H 1 4.531 0.001 . 1 . . . . 59 S HA . 15742 1 431 . 1 1 59 59 SER HB2 H 1 3.959 0.001 . 2 . . . . 59 S HB2 . 15742 1 432 . 1 1 59 59 SER HB3 H 1 3.876 0.001 . 2 . . . . 59 S HB3 . 15742 1 433 . 1 1 59 59 SER N N 15 113.180 0.003 . 1 . . . . 59 S N . 15742 1 stop_ save_