data_16783 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16783 _Entry.Title ; Smr in bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-22 _Entry.Accession_date 2010-03-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'S. aureus small multidrug resistance pump in phospholipid bicelles' _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 Sebastien Poget . F. . 16783 2 Harris Richard . . . 16783 3 Cahill Sean . M. . 16783 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16783 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 16783 '15N chemical shifts' 86 16783 '1H chemical shifts' 86 16783 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-10-05 2010-03-22 update BMRB 'Update entry citation' 16783 1 . . 2010-05-03 2010-03-22 original author 'original release' 16783 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16783 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20407887 _Citation.Full_citation . _Citation.Title '1H, 13C, 15N backbone NMR assignments of the Staphylococcus aureus small multidrug-resistance pump (Smr) in a functionally active conformation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 4 _Citation.Journal_issue 2 _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 139 _Citation.Page_last 142 _Citation.Year 2010 _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 Sebastien Poget . F. . 16783 1 2 Richard Harris . . . 16783 1 3 Sean Cahill . M. . 16783 1 4 Mark Girvin . E. . 16783 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID bicelle 16783 1 mdr 16783 1 'membrane protein' 16783 1 NMR 16783 1 Smr 16783 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16783 _Assembly.ID 1 _Assembly.Name 'Smr dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 23346 _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 'monomer 1' 1 $Smr A . yes native no no . . . 16783 1 2 'monomer 2' 1 $Smr B . yes native no no . . . 16783 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smr _Entity.Sf_category entity _Entity.Sf_framecode Smr _Entity.Entry_ID 16783 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Smr _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 ; MPYIYLIIAISTEVIGSAFL KSSEGFSKFIPSLGTIISFG ICFYFLSKTMQHLPLNITYA TWAGLGLVLTTVVSIIIFKE QINLITIVSIVLIIVGVVSL NIFGTSH ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 no DBJ BAD01019 . "QacC [Staphylococcus warneri]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 2 no DBJ BAE92298 . "multi-drug efflux pump [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 3 no DBJ BAP94573 . "multidrug resistance efflux protein QacC [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 4 no EMBL CAA33598 . "unnamed protein product [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 5 no EMBL CAA44471 . "ethidium bromide resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 6 no EMBL CAA44472 . "ethidium bromide resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 7 no EMBL CAA86016 . "QacC [Staphylococcus sp.]" . . . . . 100.00 107 99.07 100.00 2.07e-64 . . . . 16783 1 8 no EMBL CAC14916 . "smr protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 9 no GB AAA26666 . "resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 10 no GB AAA26668 . "ethidium resistance protein (ebr) [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 11 no GB AAA60379 . "QacC [Staphylococcus epidermidis]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 12 no GB AAB02114 . "resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 13 no GB AAB07747 . "multidrug resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 14 no PRF 1907159A . "ethidium bromide resistance gene" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 15 no REF NP_647561 . "ethidium bromide resistance determinant [Staphylococcus epidermidis]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 16 no REF NP_863640 . "multidrug resistance efflux protein Smr [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 17 no REF NP_878005 . "quaternary ammonium compound-resistance protein QacC [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 18 no REF NP_940784 . "QacC [Staphylococcus warneri]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 19 no REF WP_001146389 . "MULTISPECIES: quaternary ammonium compound efflux SMR transporter QacC [Bacteria]" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 20 no SP P14319 . "RecName: Full=Quaternary ammonium compound-resistance protein QacC; AltName: Full=Ethidium bromide resistance protein; AltName:" . . . . . 100.00 107 100.00 100.00 5.03e-65 . . . . 16783 1 21 no SP Q55339 . "RecName: Full=Quaternary ammonium compound-resistance protein QacC; AltName: Full=Quaternary ammonium determinant C [Staphyloco" . . . . . 100.00 107 99.07 100.00 2.07e-64 . . . . 16783 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane transporter' 16783 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 . 16783 1 2 . PRO . 16783 1 3 . TYR . 16783 1 4 . ILE . 16783 1 5 . TYR . 16783 1 6 . LEU . 16783 1 7 . ILE . 16783 1 8 . ILE . 16783 1 9 . ALA . 16783 1 10 . ILE . 16783 1 11 . SER . 16783 1 12 . THR . 16783 1 13 . GLU . 16783 1 14 . VAL . 16783 1 15 . ILE . 16783 1 16 . GLY . 16783 1 17 . SER . 16783 1 18 . ALA . 16783 1 19 . PHE . 16783 1 20 . LEU . 16783 1 21 . LYS . 16783 1 22 . SER . 16783 1 23 . SER . 16783 1 24 . GLU . 16783 1 25 . GLY . 16783 1 26 . PHE . 16783 1 27 . SER . 16783 1 28 . LYS . 16783 1 29 . PHE . 16783 1 30 . ILE . 16783 1 31 . PRO . 16783 1 32 . SER . 16783 1 33 . LEU . 16783 1 34 . GLY . 16783 1 35 . THR . 16783 1 36 . ILE . 16783 1 37 . ILE . 16783 1 38 . SER . 16783 1 39 . PHE . 16783 1 40 . GLY . 16783 1 41 . ILE . 16783 1 42 . CYS . 16783 1 43 . PHE . 16783 1 44 . TYR . 16783 1 45 . PHE . 16783 1 46 . LEU . 16783 1 47 . SER . 16783 1 48 . LYS . 16783 1 49 . THR . 16783 1 50 . MET . 16783 1 51 . GLN . 16783 1 52 . HIS . 16783 1 53 . LEU . 16783 1 54 . PRO . 16783 1 55 . LEU . 16783 1 56 . ASN . 16783 1 57 . ILE . 16783 1 58 . THR . 16783 1 59 . TYR . 16783 1 60 . ALA . 16783 1 61 . THR . 16783 1 62 . TRP . 16783 1 63 . ALA . 16783 1 64 . GLY . 16783 1 65 . LEU . 16783 1 66 . GLY . 16783 1 67 . LEU . 16783 1 68 . VAL . 16783 1 69 . LEU . 16783 1 70 . THR . 16783 1 71 . THR . 16783 1 72 . VAL . 16783 1 73 . VAL . 16783 1 74 . SER . 16783 1 75 . ILE . 16783 1 76 . ILE . 16783 1 77 . ILE . 16783 1 78 . PHE . 16783 1 79 . LYS . 16783 1 80 . GLU . 16783 1 81 . GLN . 16783 1 82 . ILE . 16783 1 83 . ASN . 16783 1 84 . LEU . 16783 1 85 . ILE . 16783 1 86 . THR . 16783 1 87 . ILE . 16783 1 88 . VAL . 16783 1 89 . SER . 16783 1 90 . ILE . 16783 1 91 . VAL . 16783 1 92 . LEU . 16783 1 93 . ILE . 16783 1 94 . ILE . 16783 1 95 . VAL . 16783 1 96 . GLY . 16783 1 97 . VAL . 16783 1 98 . VAL . 16783 1 99 . SER . 16783 1 100 . LEU . 16783 1 101 . ASN . 16783 1 102 . ILE . 16783 1 103 . PHE . 16783 1 104 . GLY . 16783 1 105 . THR . 16783 1 106 . SER . 16783 1 107 . HIS . 16783 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 16783 1 . PRO 2 2 16783 1 . TYR 3 3 16783 1 . ILE 4 4 16783 1 . TYR 5 5 16783 1 . LEU 6 6 16783 1 . ILE 7 7 16783 1 . ILE 8 8 16783 1 . ALA 9 9 16783 1 . ILE 10 10 16783 1 . SER 11 11 16783 1 . THR 12 12 16783 1 . GLU 13 13 16783 1 . VAL 14 14 16783 1 . ILE 15 15 16783 1 . GLY 16 16 16783 1 . SER 17 17 16783 1 . ALA 18 18 16783 1 . PHE 19 19 16783 1 . LEU 20 20 16783 1 . LYS 21 21 16783 1 . SER 22 22 16783 1 . SER 23 23 16783 1 . GLU 24 24 16783 1 . GLY 25 25 16783 1 . PHE 26 26 16783 1 . SER 27 27 16783 1 . LYS 28 28 16783 1 . PHE 29 29 16783 1 . ILE 30 30 16783 1 . PRO 31 31 16783 1 . SER 32 32 16783 1 . LEU 33 33 16783 1 . GLY 34 34 16783 1 . THR 35 35 16783 1 . ILE 36 36 16783 1 . ILE 37 37 16783 1 . SER 38 38 16783 1 . PHE 39 39 16783 1 . GLY 40 40 16783 1 . ILE 41 41 16783 1 . CYS 42 42 16783 1 . PHE 43 43 16783 1 . TYR 44 44 16783 1 . PHE 45 45 16783 1 . LEU 46 46 16783 1 . SER 47 47 16783 1 . LYS 48 48 16783 1 . THR 49 49 16783 1 . MET 50 50 16783 1 . GLN 51 51 16783 1 . HIS 52 52 16783 1 . LEU 53 53 16783 1 . PRO 54 54 16783 1 . LEU 55 55 16783 1 . ASN 56 56 16783 1 . ILE 57 57 16783 1 . THR 58 58 16783 1 . TYR 59 59 16783 1 . ALA 60 60 16783 1 . THR 61 61 16783 1 . TRP 62 62 16783 1 . ALA 63 63 16783 1 . GLY 64 64 16783 1 . LEU 65 65 16783 1 . GLY 66 66 16783 1 . LEU 67 67 16783 1 . VAL 68 68 16783 1 . LEU 69 69 16783 1 . THR 70 70 16783 1 . THR 71 71 16783 1 . VAL 72 72 16783 1 . VAL 73 73 16783 1 . SER 74 74 16783 1 . ILE 75 75 16783 1 . ILE 76 76 16783 1 . ILE 77 77 16783 1 . PHE 78 78 16783 1 . LYS 79 79 16783 1 . GLU 80 80 16783 1 . GLN 81 81 16783 1 . ILE 82 82 16783 1 . ASN 83 83 16783 1 . LEU 84 84 16783 1 . ILE 85 85 16783 1 . THR 86 86 16783 1 . ILE 87 87 16783 1 . VAL 88 88 16783 1 . SER 89 89 16783 1 . ILE 90 90 16783 1 . VAL 91 91 16783 1 . LEU 92 92 16783 1 . ILE 93 93 16783 1 . ILE 94 94 16783 1 . VAL 95 95 16783 1 . GLY 96 96 16783 1 . VAL 97 97 16783 1 . VAL 98 98 16783 1 . SER 99 99 16783 1 . LEU 100 100 16783 1 . ASN 101 101 16783 1 . ILE 102 102 16783 1 . PHE 103 103 16783 1 . GLY 104 104 16783 1 . THR 105 105 16783 1 . SER 106 106 16783 1 . HIS 107 107 16783 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 16783 _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 $Smr . 1280 organism . 'Staphylococcus aureus' firmicutes . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 16783 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 16783 _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 $Smr . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 16783 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16783 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Smr '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $Smr . . 1 . . mM . . . . 16783 1 2 DHPC 'natural abundance' . . . . . . 200 . . mM . . . . 16783 1 3 DMPC 'natural abundance' . . . . . . 84 . . mM . . . . 16783 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16783 1 5 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 16783 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 16783 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16783 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16783 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 16783 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 16783 1 pH 6.8 . pH 16783 1 pressure 1 . atm 16783 1 temperature 315.5 . K 16783 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16783 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16783 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16783 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 16783 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16783 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16783 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16783 _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 16783 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16783 _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 . . . 16783 1 2 spectrometer_2 Bruker Avance . 900 . . . 16783 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 16783 _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 . . . . . . . . . . . . . . . . . . . . . 16783 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 1 6 '3D HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 1 7 '2D CACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16783 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 16783 _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 0.00 na indirect 0.251449530 . . . . . . . . . 16783 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16783 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16783 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 16783 _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' . . . 16783 1 2 '3D HNCO' . . . 16783 1 3 '3D HNCA' . . . 16783 1 4 '3D HN(CO)CA' . . . 16783 1 6 '3D HN(CA)CB' . . . 16783 1 7 '2D CACO' . . . 16783 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $Analysis . . 16783 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 H H 1 8.622 0.007 . 1 . . . . 1 Met H . 16783 1 2 . 1 1 1 1 MET C C 13 174.196 0.400 . 1 . . . . 1 Met C . 16783 1 3 . 1 1 1 1 MET CA C 13 55.702 0.400 . 1 . . . . 1 Met CA . 16783 1 4 . 1 1 1 1 MET CB C 13 28.472 0.400 . 1 . . . . 1 Met CB . 16783 1 5 . 1 1 1 1 MET N N 15 128.891 0.079 . 1 . . . . 1 Met N . 16783 1 6 . 1 1 2 2 PRO C C 13 177.631 0.400 . 1 . . . . 2 Pro C . 16783 1 7 . 1 1 2 2 PRO CA C 13 65.637 0.400 . 1 . . . . 2 Pro CA . 16783 1 8 . 1 1 3 3 TYR H H 1 7.221 0.013 . 1 . . . . 3 Tyr H . 16783 1 9 . 1 1 3 3 TYR C C 13 178.113 0.400 . 1 . . . . 3 Tyr C . 16783 1 10 . 1 1 3 3 TYR CA C 13 60.917 0.027 . 1 . . . . 3 Tyr CA . 16783 1 11 . 1 1 3 3 TYR N N 15 113.403 0.051 . 1 . . . . 3 Tyr N . 16783 1 12 . 1 1 4 4 ILE H H 1 7.495 0.010 . 1 . . . . 4 Ile H . 16783 1 13 . 1 1 4 4 ILE C C 13 178.380 0.002 . 1 . . . . 4 Ile C . 16783 1 14 . 1 1 4 4 ILE CA C 13 63.980 0.400 . 1 . . . . 4 Ile CA . 16783 1 15 . 1 1 4 4 ILE CB C 13 35.181 0.400 . 1 . . . . 4 Ile CB . 16783 1 16 . 1 1 4 4 ILE N N 15 121.049 0.082 . 1 . . . . 4 Ile N . 16783 1 17 . 1 1 5 5 TYR H H 1 7.860 0.008 . 1 . . . . 5 Tyr H . 16783 1 18 . 1 1 5 5 TYR C C 13 178.589 0.028 . 1 . . . . 5 Tyr C . 16783 1 19 . 1 1 5 5 TYR CA C 13 57.998 0.026 . 1 . . . . 5 Tyr CA . 16783 1 20 . 1 1 5 5 TYR CB C 13 35.700 0.029 . 1 . . . . 5 Tyr CB . 16783 1 21 . 1 1 5 5 TYR N N 15 119.218 0.081 . 1 . . . . 5 Tyr N . 16783 1 22 . 1 1 6 6 LEU H H 1 7.856 0.005 . 1 . . . . 6 Leu H . 16783 1 23 . 1 1 6 6 LEU C C 13 179.041 0.051 . 1 . . . . 6 Leu C . 16783 1 24 . 1 1 6 6 LEU CA C 13 57.762 0.029 . 1 . . . . 6 Leu CA . 16783 1 25 . 1 1 6 6 LEU CB C 13 40.876 0.001 . 1 . . . . 6 Leu CB . 16783 1 26 . 1 1 6 6 LEU N N 15 120.858 0.051 . 1 . . . . 6 Leu N . 16783 1 27 . 1 1 7 7 ILE H H 1 8.301 0.011 . 1 . . . . 7 Ile H . 16783 1 28 . 1 1 7 7 ILE C C 13 179.784 0.021 . 1 . . . . 7 Ile C . 16783 1 29 . 1 1 7 7 ILE CA C 13 65.341 0.099 . 1 . . . . 7 Ile CA . 16783 1 30 . 1 1 7 7 ILE CB C 13 37.103 0.400 . 1 . . . . 7 Ile CB . 16783 1 31 . 1 1 7 7 ILE N N 15 120.368 0.056 . 1 . . . . 7 Ile N . 16783 1 32 . 1 1 8 8 ILE H H 1 8.373 0.004 . 1 . . . . 8 Ile H . 16783 1 33 . 1 1 8 8 ILE C C 13 179.168 0.400 . 1 . . . . 8 Ile C . 16783 1 34 . 1 1 8 8 ILE CA C 13 65.903 0.032 . 1 . . . . 8 Ile CA . 16783 1 35 . 1 1 8 8 ILE CB C 13 36.561 0.400 . 1 . . . . 8 Ile CB . 16783 1 36 . 1 1 8 8 ILE N N 15 124.024 0.110 . 1 . . . . 8 Ile N . 16783 1 37 . 1 1 9 9 ALA H H 1 8.749 0.012 . 1 . . . . 9 Ala H . 16783 1 38 . 1 1 9 9 ALA C C 13 180.188 0.012 . 1 . . . . 9 Ala C . 16783 1 39 . 1 1 9 9 ALA CA C 13 55.678 0.031 . 1 . . . . 9 Ala CA . 16783 1 40 . 1 1 9 9 ALA CB C 13 18.265 0.400 . 1 . . . . 9 Ala CB . 16783 1 41 . 1 1 9 9 ALA N N 15 125.739 0.049 . 1 . . . . 9 Ala N . 16783 1 42 . 1 1 10 10 ILE H H 1 9.071 0.014 . 1 . . . . 10 Ile H . 16783 1 43 . 1 1 10 10 ILE C C 13 177.328 0.024 . 1 . . . . 10 Ile C . 16783 1 44 . 1 1 10 10 ILE CA C 13 65.017 0.029 . 1 . . . . 10 Ile CA . 16783 1 45 . 1 1 10 10 ILE CB C 13 38.433 0.400 . 1 . . . . 10 Ile CB . 16783 1 46 . 1 1 10 10 ILE N N 15 120.160 0.044 . 1 . . . . 10 Ile N . 16783 1 47 . 1 1 11 11 SER H H 1 8.328 0.016 . 1 . . . . 11 Ser H . 16783 1 48 . 1 1 11 11 SER C C 13 176.186 0.400 . 1 . . . . 11 Ser C . 16783 1 49 . 1 1 11 11 SER CA C 13 63.435 0.400 . 1 . . . . 11 Ser CA . 16783 1 50 . 1 1 11 11 SER CB C 13 62.726 0.400 . 1 . . . . 11 Ser CB . 16783 1 51 . 1 1 11 11 SER N N 15 115.047 0.091 . 1 . . . . 11 Ser N . 16783 1 52 . 1 1 12 12 THR H H 1 8.110 0.007 . 1 . . . . 12 Thr H . 16783 1 53 . 1 1 12 12 THR C C 13 177.470 0.400 . 1 . . . . 12 Thr C . 16783 1 54 . 1 1 12 12 THR CA C 13 64.941 0.020 . 1 . . . . 12 Thr CA . 16783 1 55 . 1 1 12 12 THR N N 15 109.361 0.063 . 1 . . . . 12 Thr N . 16783 1 56 . 1 1 13 13 GLU H H 1 7.685 0.009 . 1 . . . . 13 Glu H . 16783 1 57 . 1 1 13 13 GLU C C 13 177.446 0.006 . 1 . . . . 13 Glu C . 16783 1 58 . 1 1 13 13 GLU CA C 13 59.049 0.015 . 1 . . . . 13 Glu CA . 16783 1 59 . 1 1 13 13 GLU CB C 13 27.016 0.400 . 1 . . . . 13 Glu CB . 16783 1 60 . 1 1 13 13 GLU N N 15 125.828 0.076 . 1 . . . . 13 Glu N . 16783 1 61 . 1 1 14 14 VAL H H 1 7.504 0.007 . 1 . . . . 14 Val H . 16783 1 62 . 1 1 14 14 VAL C C 13 178.679 0.020 . 1 . . . . 14 Val C . 16783 1 63 . 1 1 14 14 VAL CA C 13 65.693 0.034 . 1 . . . . 14 Val CA . 16783 1 64 . 1 1 14 14 VAL CB C 13 30.761 0.400 . 1 . . . . 14 Val CB . 16783 1 65 . 1 1 14 14 VAL N N 15 120.875 0.067 . 1 . . . . 14 Val N . 16783 1 66 . 1 1 15 15 ILE H H 1 7.836 0.016 . 1 . . . . 15 Ile H . 16783 1 67 . 1 1 15 15 ILE C C 13 177.358 0.400 . 1 . . . . 15 Ile C . 16783 1 68 . 1 1 15 15 ILE CA C 13 65.126 0.008 . 1 . . . . 15 Ile CA . 16783 1 69 . 1 1 15 15 ILE N N 15 119.407 0.107 . 1 . . . . 15 Ile N . 16783 1 70 . 1 1 16 16 GLY H H 1 8.238 0.011 . 1 . . . . 16 Gly H . 16783 1 71 . 1 1 16 16 GLY C C 13 175.860 0.001 . 1 . . . . 16 Gly C . 16783 1 72 . 1 1 16 16 GLY CA C 13 47.967 0.009 . 1 . . . . 16 Gly CA . 16783 1 73 . 1 1 16 16 GLY N N 15 107.715 0.059 . 1 . . . . 16 Gly N . 16783 1 74 . 1 1 17 17 SER H H 1 8.182 0.019 . 1 . . . . 17 Ser H . 16783 1 75 . 1 1 17 17 SER C C 13 175.167 0.400 . 1 . . . . 17 Ser C . 16783 1 76 . 1 1 17 17 SER CA C 13 62.396 0.069 . 1 . . . . 17 Ser CA . 16783 1 77 . 1 1 17 17 SER N N 15 119.139 0.104 . 1 . . . . 17 Ser N . 16783 1 78 . 1 1 18 18 ALA H H 1 7.504 0.010 . 1 . . . . 18 Ala H . 16783 1 79 . 1 1 18 18 ALA C C 13 180.618 0.012 . 1 . . . . 18 Ala C . 16783 1 80 . 1 1 18 18 ALA CA C 13 54.585 0.031 . 1 . . . . 18 Ala CA . 16783 1 81 . 1 1 18 18 ALA CB C 13 17.498 0.040 . 1 . . . . 18 Ala CB . 16783 1 82 . 1 1 18 18 ALA N N 15 124.719 0.067 . 1 . . . . 18 Ala N . 16783 1 83 . 1 1 19 19 PHE H H 1 8.284 0.012 . 1 . . . . 19 Phe H . 16783 1 84 . 1 1 19 19 PHE C C 13 178.410 0.041 . 1 . . . . 19 Phe C . 16783 1 85 . 1 1 19 19 PHE CA C 13 60.875 0.033 . 1 . . . . 19 Phe CA . 16783 1 86 . 1 1 19 19 PHE CB C 13 37.818 0.400 . 1 . . . . 19 Phe CB . 16783 1 87 . 1 1 19 19 PHE N N 15 119.113 0.039 . 1 . . . . 19 Phe N . 16783 1 88 . 1 1 20 20 LEU H H 1 8.506 0.010 . 1 . . . . 20 Leu H . 16783 1 89 . 1 1 20 20 LEU C C 13 181.690 0.400 . 1 . . . . 20 Leu C . 16783 1 90 . 1 1 20 20 LEU CA C 13 58.111 0.033 . 1 . . . . 20 Leu CA . 16783 1 91 . 1 1 20 20 LEU N N 15 122.478 0.092 . 1 . . . . 20 Leu N . 16783 1 92 . 1 1 21 21 LYS H H 1 7.770 0.011 . 1 . . . . 21 Lys H . 16783 1 93 . 1 1 21 21 LYS C C 13 178.612 0.005 . 1 . . . . 21 Lys C . 16783 1 94 . 1 1 21 21 LYS CA C 13 59.136 0.065 . 1 . . . . 21 Lys CA . 16783 1 95 . 1 1 21 21 LYS CB C 13 31.467 0.400 . 1 . . . . 21 Lys CB . 16783 1 96 . 1 1 21 21 LYS N N 15 122.501 0.143 . 1 . . . . 21 Lys N . 16783 1 97 . 1 1 22 22 SER H H 1 7.912 0.014 . 1 . . . . 22 Ser H . 16783 1 98 . 1 1 22 22 SER C C 13 175.010 0.025 . 1 . . . . 22 Ser C . 16783 1 99 . 1 1 22 22 SER CA C 13 60.580 0.015 . 1 . . . . 22 Ser CA . 16783 1 100 . 1 1 22 22 SER CB C 13 63.385 0.400 . 1 . . . . 22 Ser CB . 16783 1 101 . 1 1 22 22 SER N N 15 115.408 0.130 . 1 . . . . 22 Ser N . 16783 1 102 . 1 1 23 23 SER H H 1 8.050 0.004 . 1 . . . . 23 Ser H . 16783 1 103 . 1 1 23 23 SER C C 13 173.919 0.400 . 1 . . . . 23 Ser C . 16783 1 104 . 1 1 23 23 SER CA C 13 60.713 0.023 . 1 . . . . 23 Ser CA . 16783 1 105 . 1 1 23 23 SER CB C 13 63.713 0.400 . 1 . . . . 23 Ser CB . 16783 1 106 . 1 1 23 23 SER N N 15 115.544 0.053 . 1 . . . . 23 Ser N . 16783 1 107 . 1 1 24 24 GLU H H 1 7.755 0.005 . 1 . . . . 24 Glu H . 16783 1 108 . 1 1 24 24 GLU C C 13 177.920 0.013 . 1 . . . . 24 Glu C . 16783 1 109 . 1 1 24 24 GLU CA C 13 56.238 0.017 . 1 . . . . 24 Glu CA . 16783 1 110 . 1 1 24 24 GLU CB C 13 26.455 0.400 . 1 . . . . 24 Glu CB . 16783 1 111 . 1 1 24 24 GLU N N 15 120.749 0.051 . 1 . . . . 24 Glu N . 16783 1 112 . 1 1 25 25 GLY H H 1 8.962 0.013 . 1 . . . . 25 Gly H . 16783 1 113 . 1 1 25 25 GLY C C 13 174.883 0.400 . 1 . . . . 25 Gly C . 16783 1 114 . 1 1 25 25 GLY CA C 13 46.898 0.033 . 1 . . . . 25 Gly CA . 16783 1 115 . 1 1 25 25 GLY N N 15 112.853 0.031 . 1 . . . . 25 Gly N . 16783 1 116 . 1 1 26 26 PHE H H 1 7.587 0.010 . 1 . . . . 26 Phe H . 16783 1 117 . 1 1 26 26 PHE C C 13 173.376 0.016 . 1 . . . . 26 Phe C . 16783 1 118 . 1 1 26 26 PHE CA C 13 59.675 0.052 . 1 . . . . 26 Phe CA . 16783 1 119 . 1 1 26 26 PHE CB C 13 35.939 0.400 . 1 . . . . 26 Phe CB . 16783 1 120 . 1 1 26 26 PHE N N 15 113.337 0.046 . 1 . . . . 26 Phe N . 16783 1 121 . 1 1 27 27 SER H H 1 7.715 0.007 . 1 . . . . 27 Ser H . 16783 1 122 . 1 1 27 27 SER C C 13 175.049 0.400 . 1 . . . . 27 Ser C . 16783 1 123 . 1 1 27 27 SER CA C 13 58.813 0.056 . 1 . . . . 27 Ser CA . 16783 1 124 . 1 1 27 27 SER N N 15 107.638 0.060 . 1 . . . . 27 Ser N . 16783 1 125 . 1 1 28 28 LYS H H 1 7.349 0.005 . 1 . . . . 28 Lys H . 16783 1 126 . 1 1 28 28 LYS C C 13 178.326 0.400 . 1 . . . . 28 Lys C . 16783 1 127 . 1 1 28 28 LYS CA C 13 54.422 0.400 . 1 . . . . 28 Lys CA . 16783 1 128 . 1 1 28 28 LYS CB C 13 33.167 0.400 . 1 . . . . 28 Lys CB . 16783 1 129 . 1 1 28 28 LYS N N 15 121.025 0.060 . 1 . . . . 28 Lys N . 16783 1 130 . 1 1 31 31 PRO C C 13 179.564 0.400 . 1 . . . . 31 Pro C . 16783 1 131 . 1 1 31 31 PRO CA C 13 64.683 0.031 . 1 . . . . 31 Pro CA . 16783 1 132 . 1 1 32 32 SER H H 1 7.348 0.010 . 1 . . . . 32 Ser H . 16783 1 133 . 1 1 32 32 SER C C 13 175.235 0.400 . 1 . . . . 32 Ser C . 16783 1 134 . 1 1 32 32 SER CA C 13 63.699 0.020 . 1 . . . . 32 Ser CA . 16783 1 135 . 1 1 32 32 SER CB C 13 61.517 0.020 . 1 . . . . 32 Ser CB . 16783 1 136 . 1 1 32 32 SER N N 15 117.761 0.030 . 1 . . . . 32 Ser N . 16783 1 137 . 1 1 33 33 LEU H H 1 8.048 0.007 . 1 . . . . 33 Leu H . 16783 1 138 . 1 1 33 33 LEU C C 13 179.210 0.027 . 1 . . . . 33 Leu C . 16783 1 139 . 1 1 33 33 LEU CA C 13 57.570 0.012 . 1 . . . . 33 Leu CA . 16783 1 140 . 1 1 33 33 LEU CB C 13 40.193 0.033 . 1 . . . . 33 Leu CB . 16783 1 141 . 1 1 33 33 LEU N N 15 123.387 0.068 . 1 . . . . 33 Leu N . 16783 1 142 . 1 1 34 34 GLY H H 1 8.370 0.011 . 1 . . . . 34 Gly H . 16783 1 143 . 1 1 34 34 GLY C C 13 176.052 0.001 . 1 . . . . 34 Gly C . 16783 1 144 . 1 1 34 34 GLY CA C 13 46.489 0.042 . 1 . . . . 34 Gly CA . 16783 1 145 . 1 1 34 34 GLY N N 15 105.308 0.050 . 1 . . . . 34 Gly N . 16783 1 146 . 1 1 35 35 THR H H 1 7.951 0.005 . 1 . . . . 35 Thr H . 16783 1 147 . 1 1 35 35 THR C C 13 175.238 0.400 . 1 . . . . 35 Thr C . 16783 1 148 . 1 1 35 35 THR CA C 13 68.240 0.082 . 1 . . . . 35 Thr CA . 16783 1 149 . 1 1 35 35 THR N N 15 121.502 0.065 . 1 . . . . 35 Thr N . 16783 1 150 . 1 1 36 36 ILE H H 1 7.359 0.010 . 1 . . . . 36 Ile H . 16783 1 151 . 1 1 36 36 ILE C C 13 177.515 0.018 . 1 . . . . 36 Ile C . 16783 1 152 . 1 1 36 36 ILE CA C 13 65.104 0.017 . 1 . . . . 36 Ile CA . 16783 1 153 . 1 1 36 36 ILE CB C 13 37.495 0.400 . 1 . . . . 36 Ile CB . 16783 1 154 . 1 1 36 36 ILE N N 15 120.742 0.090 . 1 . . . . 36 Ile N . 16783 1 155 . 1 1 37 37 ILE H H 1 8.195 0.014 . 1 . . . . 37 Ile H . 16783 1 156 . 1 1 37 37 ILE C C 13 177.463 0.002 . 1 . . . . 37 Ile C . 16783 1 157 . 1 1 37 37 ILE CA C 13 64.886 0.055 . 1 . . . . 37 Ile CA . 16783 1 158 . 1 1 37 37 ILE CB C 13 37.437 0.055 . 1 . . . . 37 Ile CB . 16783 1 159 . 1 1 37 37 ILE N N 15 117.290 0.076 . 1 . . . . 37 Ile N . 16783 1 160 . 1 1 38 38 SER H H 1 8.028 0.007 . 1 . . . . 38 Ser H . 16783 1 161 . 1 1 38 38 SER C C 13 176.813 0.400 . 1 . . . . 38 Ser C . 16783 1 162 . 1 1 38 38 SER CA C 13 63.802 0.005 . 1 . . . . 38 Ser CA . 16783 1 163 . 1 1 38 38 SER CB C 13 62.733 0.400 . 1 . . . . 38 Ser CB . 16783 1 164 . 1 1 38 38 SER N N 15 114.139 0.055 . 1 . . . . 38 Ser N . 16783 1 165 . 1 1 39 39 PHE H H 1 8.341 0.006 . 1 . . . . 39 Phe H . 16783 1 166 . 1 1 39 39 PHE C C 13 177.870 0.400 . 1 . . . . 39 Phe C . 16783 1 167 . 1 1 39 39 PHE CA C 13 61.705 0.013 . 1 . . . . 39 Phe CA . 16783 1 168 . 1 1 39 39 PHE CB C 13 37.101 0.018 . 1 . . . . 39 Phe CB . 16783 1 169 . 1 1 39 39 PHE N N 15 117.370 0.075 . 1 . . . . 39 Phe N . 16783 1 170 . 1 1 40 40 GLY H H 1 8.546 0.005 . 1 . . . . 40 Gly H . 16783 1 171 . 1 1 40 40 GLY C C 13 174.304 0.018 . 1 . . . . 40 Gly C . 16783 1 172 . 1 1 40 40 GLY CA C 13 47.778 0.010 . 1 . . . . 40 Gly CA . 16783 1 173 . 1 1 40 40 GLY N N 15 109.736 0.077 . 1 . . . . 40 Gly N . 16783 1 174 . 1 1 41 41 ILE H H 1 8.018 0.008 . 1 . . . . 41 Ile H . 16783 1 175 . 1 1 41 41 ILE C C 13 177.349 0.400 . 1 . . . . 41 Ile C . 16783 1 176 . 1 1 41 41 ILE CA C 13 65.645 0.028 . 1 . . . . 41 Ile CA . 16783 1 177 . 1 1 41 41 ILE CB C 13 37.289 0.069 . 1 . . . . 41 Ile CB . 16783 1 178 . 1 1 41 41 ILE N N 15 120.906 0.098 . 1 . . . . 41 Ile N . 16783 1 179 . 1 1 42 42 CYS H H 1 8.304 0.010 . 1 . . . . 42 Cys H . 16783 1 180 . 1 1 42 42 CYS C C 13 176.446 0.063 . 1 . . . . 42 Cys C . 16783 1 181 . 1 1 42 42 CYS CA C 13 63.323 0.014 . 1 . . . . 42 Cys CA . 16783 1 182 . 1 1 42 42 CYS CB C 13 26.499 0.032 . 1 . . . . 42 Cys CB . 16783 1 183 . 1 1 42 42 CYS N N 15 120.990 0.041 . 1 . . . . 42 Cys N . 16783 1 184 . 1 1 43 43 PHE H H 1 8.615 0.006 . 1 . . . . 43 Phe H . 16783 1 185 . 1 1 43 43 PHE C C 13 178.365 0.034 . 1 . . . . 43 Phe C . 16783 1 186 . 1 1 43 43 PHE CA C 13 60.736 0.013 . 1 . . . . 43 Phe CA . 16783 1 187 . 1 1 43 43 PHE CB C 13 37.334 0.400 . 1 . . . . 43 Phe CB . 16783 1 188 . 1 1 43 43 PHE N N 15 116.592 0.069 . 1 . . . . 43 Phe N . 16783 1 189 . 1 1 44 44 TYR H H 1 8.108 0.008 . 1 . . . . 44 Tyr H . 16783 1 190 . 1 1 44 44 TYR C C 13 178.069 0.015 . 1 . . . . 44 Tyr C . 16783 1 191 . 1 1 44 44 TYR CA C 13 62.179 0.008 . 1 . . . . 44 Tyr CA . 16783 1 192 . 1 1 44 44 TYR CB C 13 37.497 0.400 . 1 . . . . 44 Tyr CB . 16783 1 193 . 1 1 44 44 TYR N N 15 121.375 0.039 . 1 . . . . 44 Tyr N . 16783 1 194 . 1 1 45 45 PHE H H 1 8.390 0.009 . 1 . . . . 45 Phe H . 16783 1 195 . 1 1 45 45 PHE C C 13 179.355 0.400 . 1 . . . . 45 Phe C . 16783 1 196 . 1 1 45 45 PHE CA C 13 63.684 0.026 . 1 . . . . 45 Phe CA . 16783 1 197 . 1 1 45 45 PHE CB C 13 37.440 0.400 . 1 . . . . 45 Phe CB . 16783 1 198 . 1 1 45 45 PHE N N 15 116.969 0.031 . 1 . . . . 45 Phe N . 16783 1 199 . 1 1 46 46 LEU H H 1 9.474 0.006 . 1 . . . . 46 Leu H . 16783 1 200 . 1 1 46 46 LEU CA C 13 57.938 0.400 . 1 . . . . 46 Leu CA . 16783 1 201 . 1 1 46 46 LEU CB C 13 41.992 0.400 . 1 . . . . 46 Leu CB . 16783 1 202 . 1 1 46 46 LEU N N 15 126.054 0.070 . 1 . . . . 46 Leu N . 16783 1 203 . 1 1 47 47 SER C C 13 177.792 0.400 . 1 . . . . 47 Ser C . 16783 1 204 . 1 1 47 47 SER CA C 13 58.959 0.400 . 1 . . . . 47 Ser CA . 16783 1 205 . 1 1 48 48 LYS H H 1 7.333 0.011 . 1 . . . . 48 Lys H . 16783 1 206 . 1 1 48 48 LYS C C 13 180.171 0.010 . 1 . . . . 48 Lys C . 16783 1 207 . 1 1 48 48 LYS CA C 13 57.837 0.003 . 1 . . . . 48 Lys CA . 16783 1 208 . 1 1 48 48 LYS CB C 13 30.460 0.400 . 1 . . . . 48 Lys CB . 16783 1 209 . 1 1 48 48 LYS N N 15 121.327 0.059 . 1 . . . . 48 Lys N . 16783 1 210 . 1 1 49 49 THR H H 1 8.114 0.005 . 1 . . . . 49 Thr H . 16783 1 211 . 1 1 49 49 THR C C 13 177.215 0.400 . 1 . . . . 49 Thr C . 16783 1 212 . 1 1 49 49 THR CA C 13 69.080 0.022 . 1 . . . . 49 Thr CA . 16783 1 213 . 1 1 49 49 THR N N 15 117.834 0.052 . 1 . . . . 49 Thr N . 16783 1 214 . 1 1 50 50 MET H H 1 7.628 0.006 . 1 . . . . 50 Met H . 16783 1 215 . 1 1 50 50 MET C C 13 175.849 0.006 . 1 . . . . 50 Met C . 16783 1 216 . 1 1 50 50 MET CA C 13 57.527 0.014 . 1 . . . . 50 Met CA . 16783 1 217 . 1 1 50 50 MET CB C 13 32.209 0.400 . 1 . . . . 50 Met CB . 16783 1 218 . 1 1 50 50 MET N N 15 118.186 0.058 . 1 . . . . 50 Met N . 16783 1 219 . 1 1 51 51 GLN H H 1 7.325 0.006 . 1 . . . . 51 Gln H . 16783 1 220 . 1 1 51 51 GLN C C 13 176.182 0.040 . 1 . . . . 51 Gln C . 16783 1 221 . 1 1 51 51 GLN CA C 13 57.420 0.037 . 1 . . . . 51 Gln CA . 16783 1 222 . 1 1 51 51 GLN CB C 13 28.862 0.400 . 1 . . . . 51 Gln CB . 16783 1 223 . 1 1 51 51 GLN N N 15 116.833 0.072 . 1 . . . . 51 Gln N . 16783 1 224 . 1 1 52 52 HIS H H 1 7.651 0.007 . 1 . . . . 52 His H . 16783 1 225 . 1 1 52 52 HIS C C 13 174.503 0.044 . 1 . . . . 52 His C . 16783 1 226 . 1 1 52 52 HIS CA C 13 56.763 0.027 . 1 . . . . 52 His CA . 16783 1 227 . 1 1 52 52 HIS CB C 13 33.821 0.400 . 1 . . . . 52 His CB . 16783 1 228 . 1 1 52 52 HIS N N 15 115.592 0.092 . 1 . . . . 52 His N . 16783 1 229 . 1 1 53 53 LEU H H 1 7.951 0.007 . 1 . . . . 53 Leu H . 16783 1 230 . 1 1 53 53 LEU C C 13 174.260 0.400 . 1 . . . . 53 Leu C . 16783 1 231 . 1 1 53 53 LEU CA C 13 51.625 0.400 . 1 . . . . 53 Leu CA . 16783 1 232 . 1 1 53 53 LEU CB C 13 42.816 0.400 . 1 . . . . 53 Leu CB . 16783 1 233 . 1 1 53 53 LEU N N 15 120.975 0.071 . 1 . . . . 53 Leu N . 16783 1 234 . 1 1 60 60 ALA C C 13 179.675 0.005 . 1 . . . . 60 Ala C . 16783 1 235 . 1 1 60 60 ALA CA C 13 55.508 0.046 . 1 . . . . 60 Ala CA . 16783 1 236 . 1 1 61 61 THR H H 1 7.889 0.009 . 1 . . . . 61 Thr H . 16783 1 237 . 1 1 61 61 THR C C 13 175.744 0.400 . 1 . . . . 61 Thr C . 16783 1 238 . 1 1 61 61 THR CA C 13 67.279 0.047 . 1 . . . . 61 Thr CA . 16783 1 239 . 1 1 61 61 THR N N 15 113.328 0.050 . 1 . . . . 61 Thr N . 16783 1 240 . 1 1 62 62 TRP H H 1 8.663 0.011 . 1 . . . . 62 Trp H . 16783 1 241 . 1 1 62 62 TRP HE1 H 1 8.490 0.400 . 1 . . . . 62 Trp HE1 . 16783 1 242 . 1 1 62 62 TRP C C 13 178.896 0.400 . 1 . . . . 62 Trp C . 16783 1 243 . 1 1 62 62 TRP CA C 13 60.887 0.400 . 1 . . . . 62 Trp CA . 16783 1 244 . 1 1 62 62 TRP CB C 13 31.871 0.400 . 1 . . . . 62 Trp CB . 16783 1 245 . 1 1 62 62 TRP N N 15 122.838 0.050 . 1 . . . . 62 Trp N . 16783 1 246 . 1 1 62 62 TRP NE1 N 15 127.429 0.400 . 1 . . . . 62 Trp NE1 . 16783 1 247 . 1 1 63 63 ALA H H 1 9.010 0.016 . 1 . . . . 63 Ala H . 16783 1 248 . 1 1 63 63 ALA C C 13 180.097 0.001 . 1 . . . . 63 Ala C . 16783 1 249 . 1 1 63 63 ALA CA C 13 53.993 0.043 . 1 . . . . 63 Ala CA . 16783 1 250 . 1 1 63 63 ALA N N 15 122.310 0.024 . 1 . . . . 63 Ala N . 16783 1 251 . 1 1 64 64 GLY H H 1 8.224 0.007 . 1 . . . . 64 Gly H . 16783 1 252 . 1 1 64 64 GLY C C 13 175.146 0.400 . 1 . . . . 64 Gly C . 16783 1 253 . 1 1 64 64 GLY CA C 13 47.113 0.022 . 1 . . . . 64 Gly CA . 16783 1 254 . 1 1 64 64 GLY N N 15 104.420 0.042 . 1 . . . . 64 Gly N . 16783 1 255 . 1 1 65 65 LEU H H 1 8.397 0.005 . 1 . . . . 65 Leu H . 16783 1 256 . 1 1 65 65 LEU C C 13 179.414 0.018 . 1 . . . . 65 Leu C . 16783 1 257 . 1 1 65 65 LEU CA C 13 57.063 0.032 . 1 . . . . 65 Leu CA . 16783 1 258 . 1 1 65 65 LEU CB C 13 40.039 0.400 . 1 . . . . 65 Leu CB . 16783 1 259 . 1 1 65 65 LEU N N 15 118.300 0.074 . 1 . . . . 65 Leu N . 16783 1 260 . 1 1 66 66 GLY H H 1 7.737 0.010 . 1 . . . . 66 Gly H . 16783 1 261 . 1 1 66 66 GLY CA C 13 47.040 0.400 . 1 . . . . 66 Gly CA . 16783 1 262 . 1 1 66 66 GLY N N 15 108.154 0.039 . 1 . . . . 66 Gly N . 16783 1 263 . 1 1 67 67 LEU C C 13 180.281 0.400 . 1 . . . . 67 Leu C . 16783 1 264 . 1 1 67 67 LEU CA C 13 57.867 0.040 . 1 . . . . 67 Leu CA . 16783 1 265 . 1 1 68 68 VAL H H 1 7.752 0.007 . 1 . . . . 68 Val H . 16783 1 266 . 1 1 68 68 VAL C C 13 177.226 0.021 . 1 . . . . 68 Val C . 16783 1 267 . 1 1 68 68 VAL CA C 13 67.186 0.002 . 1 . . . . 68 Val CA . 16783 1 268 . 1 1 68 68 VAL CB C 13 31.284 0.400 . 1 . . . . 68 Val CB . 16783 1 269 . 1 1 68 68 VAL N N 15 120.789 0.056 . 1 . . . . 68 Val N . 16783 1 270 . 1 1 69 69 LEU H H 1 8.476 0.006 . 1 . . . . 69 Leu H . 16783 1 271 . 1 1 69 69 LEU CA C 13 57.918 0.400 . 1 . . . . 69 Leu CA . 16783 1 272 . 1 1 69 69 LEU CB C 13 41.203 0.400 . 1 . . . . 69 Leu CB . 16783 1 273 . 1 1 69 69 LEU N N 15 118.780 0.065 . 1 . . . . 69 Leu N . 16783 1 274 . 1 1 70 70 THR C C 13 176.190 0.400 . 1 . . . . 70 Thr C . 16783 1 275 . 1 1 70 70 THR CA C 13 67.371 0.400 . 1 . . . . 70 Thr CA . 16783 1 276 . 1 1 71 71 THR H H 1 7.758 0.007 . 1 . . . . 71 Thr H . 16783 1 277 . 1 1 71 71 THR C C 13 177.334 0.400 . 1 . . . . 71 Thr C . 16783 1 278 . 1 1 71 71 THR CA C 13 64.649 0.013 . 1 . . . . 71 Thr CA . 16783 1 279 . 1 1 71 71 THR N N 15 120.086 0.024 . 1 . . . . 71 Thr N . 16783 1 280 . 1 1 72 72 VAL H H 1 8.418 0.020 . 1 . . . . 72 Val H . 16783 1 281 . 1 1 72 72 VAL C C 13 177.294 0.007 . 1 . . . . 72 Val C . 16783 1 282 . 1 1 72 72 VAL CA C 13 66.960 0.021 . 1 . . . . 72 Val CA . 16783 1 283 . 1 1 72 72 VAL CB C 13 30.826 0.001 . 1 . . . . 72 Val CB . 16783 1 284 . 1 1 72 72 VAL N N 15 118.882 0.109 . 1 . . . . 72 Val N . 16783 1 285 . 1 1 73 73 VAL H H 1 8.260 0.006 . 1 . . . . 73 Val H . 16783 1 286 . 1 1 73 73 VAL C C 13 175.565 0.400 . 1 . . . . 73 Val C . 16783 1 287 . 1 1 73 73 VAL CA C 13 63.734 0.045 . 1 . . . . 73 Val CA . 16783 1 288 . 1 1 73 73 VAL N N 15 115.407 0.055 . 1 . . . . 73 Val N . 16783 1 289 . 1 1 74 74 SER H H 1 8.023 0.009 . 1 . . . . 74 Ser H . 16783 1 290 . 1 1 74 74 SER C C 13 177.473 0.015 . 1 . . . . 74 Ser C . 16783 1 291 . 1 1 74 74 SER CA C 13 67.296 0.044 . 1 . . . . 74 Ser CA . 16783 1 292 . 1 1 74 74 SER N N 15 120.788 0.101 . 1 . . . . 74 Ser N . 16783 1 293 . 1 1 75 75 ILE H H 1 8.378 0.009 . 1 . . . . 75 Ile H . 16783 1 294 . 1 1 75 75 ILE C C 13 177.803 0.400 . 1 . . . . 75 Ile C . 16783 1 295 . 1 1 75 75 ILE CA C 13 66.987 0.400 . 1 . . . . 75 Ile CA . 16783 1 296 . 1 1 75 75 ILE N N 15 118.932 0.047 . 1 . . . . 75 Ile N . 16783 1 297 . 1 1 76 76 ILE C C 13 178.371 0.400 . 1 . . . . 76 Ile C . 16783 1 298 . 1 1 76 76 ILE CA C 13 64.671 0.400 . 1 . . . . 76 Ile CA . 16783 1 299 . 1 1 77 77 ILE H H 1 7.950 0.008 . 1 . . . . 77 Ile H . 16783 1 300 . 1 1 77 77 ILE C C 13 177.088 0.400 . 1 . . . . 77 Ile C . 16783 1 301 . 1 1 77 77 ILE CA C 13 64.163 0.068 . 1 . . . . 77 Ile CA . 16783 1 302 . 1 1 77 77 ILE N N 15 116.534 0.048 . 1 . . . . 77 Ile N . 16783 1 303 . 1 1 78 78 PHE H H 1 8.305 0.005 . 1 . . . . 78 Phe H . 16783 1 304 . 1 1 78 78 PHE C C 13 174.898 0.400 . 1 . . . . 78 Phe C . 16783 1 305 . 1 1 78 78 PHE CA C 13 62.541 0.400 . 1 . . . . 78 Phe CA . 16783 1 306 . 1 1 78 78 PHE N N 15 116.676 0.022 . 1 . . . . 78 Phe N . 16783 1 307 . 1 1 79 79 LYS H H 1 7.273 0.010 . 1 . . . . 79 Lys H . 16783 1 308 . 1 1 79 79 LYS C C 13 176.469 0.400 . 1 . . . . 79 Lys C . 16783 1 309 . 1 1 79 79 LYS CA C 13 56.389 0.043 . 1 . . . . 79 Lys CA . 16783 1 310 . 1 1 79 79 LYS CB C 13 27.709 0.400 . 1 . . . . 79 Lys CB . 16783 1 311 . 1 1 79 79 LYS N N 15 116.147 0.060 . 1 . . . . 79 Lys N . 16783 1 312 . 1 1 80 80 GLU H H 1 7.916 0.009 . 1 . . . . 80 Glu H . 16783 1 313 . 1 1 80 80 GLU C C 13 176.112 0.019 . 1 . . . . 80 Glu C . 16783 1 314 . 1 1 80 80 GLU CA C 13 56.502 0.014 . 1 . . . . 80 Glu CA . 16783 1 315 . 1 1 80 80 GLU CB C 13 29.631 0.400 . 1 . . . . 80 Glu CB . 16783 1 316 . 1 1 80 80 GLU N N 15 119.007 0.057 . 1 . . . . 80 Glu N . 16783 1 317 . 1 1 81 81 GLN H H 1 8.236 0.005 . 1 . . . . 81 Gln H . 16783 1 318 . 1 1 81 81 GLN C C 13 176.000 0.007 . 1 . . . . 81 Gln C . 16783 1 319 . 1 1 81 81 GLN CA C 13 55.423 0.018 . 1 . . . . 81 Gln CA . 16783 1 320 . 1 1 81 81 GLN CB C 13 29.272 0.014 . 1 . . . . 81 Gln CB . 16783 1 321 . 1 1 81 81 GLN N N 15 119.926 0.049 . 1 . . . . 81 Gln N . 16783 1 322 . 1 1 82 82 ILE H H 1 8.287 0.010 . 1 . . . . 82 Ile H . 16783 1 323 . 1 1 82 82 ILE C C 13 173.727 0.019 . 1 . . . . 82 Ile C . 16783 1 324 . 1 1 82 82 ILE CA C 13 59.824 0.005 . 1 . . . . 82 Ile CA . 16783 1 325 . 1 1 82 82 ILE CB C 13 39.961 0.400 . 1 . . . . 82 Ile CB . 16783 1 326 . 1 1 82 82 ILE N N 15 121.795 0.063 . 1 . . . . 82 Ile N . 16783 1 327 . 1 1 83 83 ASN H H 1 7.651 0.009 . 1 . . . . 83 Asn H . 16783 1 328 . 1 1 83 83 ASN C C 13 175.319 0.029 . 1 . . . . 83 Asn C . 16783 1 329 . 1 1 83 83 ASN CA C 13 51.223 0.013 . 1 . . . . 83 Asn CA . 16783 1 330 . 1 1 83 83 ASN CB C 13 40.203 0.047 . 1 . . . . 83 Asn CB . 16783 1 331 . 1 1 83 83 ASN N N 15 119.676 0.051 . 1 . . . . 83 Asn N . 16783 1 332 . 1 1 84 84 LEU H H 1 8.864 0.007 . 1 . . . . 84 Leu H . 16783 1 333 . 1 1 84 84 LEU C C 13 178.781 0.400 . 1 . . . . 84 Leu C . 16783 1 334 . 1 1 84 84 LEU CA C 13 58.502 0.034 . 1 . . . . 84 Leu CA . 16783 1 335 . 1 1 84 84 LEU CB C 13 41.069 0.400 . 1 . . . . 84 Leu CB . 16783 1 336 . 1 1 84 84 LEU N N 15 120.390 0.022 . 1 . . . . 84 Leu N . 16783 1 337 . 1 1 85 85 ILE H H 1 8.329 0.006 . 1 . . . . 85 Ile H . 16783 1 338 . 1 1 85 85 ILE CA C 13 63.838 0.400 . 1 . . . . 85 Ile CA . 16783 1 339 . 1 1 85 85 ILE CB C 13 36.449 0.400 . 1 . . . . 85 Ile CB . 16783 1 340 . 1 1 85 85 ILE N N 15 117.576 0.060 . 1 . . . . 85 Ile N . 16783 1 341 . 1 1 86 86 THR C C 13 176.090 0.400 . 1 . . . . 86 Thr C . 16783 1 342 . 1 1 86 86 THR CA C 13 68.544 0.022 . 1 . . . . 86 Thr CA . 16783 1 343 . 1 1 87 87 ILE H H 1 8.960 0.006 . 1 . . . . 87 Ile H . 16783 1 344 . 1 1 87 87 ILE C C 13 176.080 0.400 . 1 . . . . 87 Ile C . 16783 1 345 . 1 1 87 87 ILE CA C 13 62.891 0.020 . 1 . . . . 87 Ile CA . 16783 1 346 . 1 1 87 87 ILE CB C 13 39.357 0.400 . 1 . . . . 87 Ile CB . 16783 1 347 . 1 1 87 87 ILE N N 15 120.934 0.019 . 1 . . . . 87 Ile N . 16783 1 348 . 1 1 88 88 VAL H H 1 9.471 0.006 . 1 . . . . 88 Val H . 16783 1 349 . 1 1 88 88 VAL C C 13 176.099 0.400 . 1 . . . . 88 Val C . 16783 1 350 . 1 1 88 88 VAL CA C 13 66.002 0.400 . 1 . . . . 88 Val CA . 16783 1 351 . 1 1 88 88 VAL CB C 13 33.119 0.400 . 1 . . . . 88 Val CB . 16783 1 352 . 1 1 88 88 VAL N N 15 119.264 0.055 . 1 . . . . 88 Val N . 16783 1 353 . 1 1 94 94 ILE C C 13 177.712 0.400 . 1 . . . . 94 Ile C . 16783 1 354 . 1 1 94 94 ILE CA C 13 65.781 0.400 . 1 . . . . 94 Ile CA . 16783 1 355 . 1 1 95 95 VAL H H 1 8.862 0.005 . 1 . . . . 95 Val H . 16783 1 356 . 1 1 95 95 VAL C C 13 178.870 0.400 . 1 . . . . 95 Val C . 16783 1 357 . 1 1 95 95 VAL CA C 13 67.116 0.046 . 1 . . . . 95 Val CA . 16783 1 358 . 1 1 95 95 VAL CB C 13 30.404 0.082 . 1 . . . . 95 Val CB . 16783 1 359 . 1 1 95 95 VAL N N 15 118.831 0.142 . 1 . . . . 95 Val N . 16783 1 360 . 1 1 96 96 GLY H H 1 8.456 0.011 . 1 . . . . 96 Gly H . 16783 1 361 . 1 1 96 96 GLY C C 13 174.856 0.007 . 1 . . . . 96 Gly C . 16783 1 362 . 1 1 96 96 GLY CA C 13 47.728 0.010 . 1 . . . . 96 Gly CA . 16783 1 363 . 1 1 96 96 GLY N N 15 108.465 0.029 . 1 . . . . 96 Gly N . 16783 1 364 . 1 1 97 97 VAL H H 1 9.046 0.008 . 1 . . . . 97 Val H . 16783 1 365 . 1 1 97 97 VAL C C 13 179.089 0.035 . 1 . . . . 97 Val C . 16783 1 366 . 1 1 97 97 VAL CA C 13 66.431 0.026 . 1 . . . . 97 Val CA . 16783 1 367 . 1 1 97 97 VAL CB C 13 31.287 0.400 . 1 . . . . 97 Val CB . 16783 1 368 . 1 1 97 97 VAL N N 15 121.724 0.054 . 1 . . . . 97 Val N . 16783 1 369 . 1 1 98 98 VAL H H 1 8.831 0.009 . 1 . . . . 98 Val H . 16783 1 370 . 1 1 98 98 VAL C C 13 177.706 0.022 . 1 . . . . 98 Val C . 16783 1 371 . 1 1 98 98 VAL CA C 13 67.342 0.031 . 1 . . . . 98 Val CA . 16783 1 372 . 1 1 98 98 VAL CB C 13 31.049 0.400 . 1 . . . . 98 Val CB . 16783 1 373 . 1 1 98 98 VAL N N 15 121.449 0.039 . 1 . . . . 98 Val N . 16783 1 374 . 1 1 99 99 SER H H 1 8.388 0.006 . 1 . . . . 99 Ser H . 16783 1 375 . 1 1 99 99 SER C C 13 176.574 0.400 . 1 . . . . 99 Ser C . 16783 1 376 . 1 1 99 99 SER CA C 13 62.933 0.032 . 1 . . . . 99 Ser CA . 16783 1 377 . 1 1 99 99 SER N N 15 115.388 0.025 . 1 . . . . 99 Ser N . 16783 1 378 . 1 1 100 100 LEU H H 1 8.474 0.004 . 1 . . . . 100 Leu H . 16783 1 379 . 1 1 100 100 LEU C C 13 178.392 0.003 . 1 . . . . 100 Leu C . 16783 1 380 . 1 1 100 100 LEU CA C 13 57.770 0.009 . 1 . . . . 100 Leu CA . 16783 1 381 . 1 1 100 100 LEU CB C 13 42.245 0.400 . 1 . . . . 100 Leu CB . 16783 1 382 . 1 1 100 100 LEU N N 15 121.071 0.064 . 1 . . . . 100 Leu N . 16783 1 383 . 1 1 101 101 ASN H H 1 7.403 0.010 . 1 . . . . 101 Asn H . 16783 1 384 . 1 1 101 101 ASN C C 13 176.401 0.021 . 1 . . . . 101 Asn C . 16783 1 385 . 1 1 101 101 ASN CA C 13 56.475 0.039 . 1 . . . . 101 Asn CA . 16783 1 386 . 1 1 101 101 ASN CB C 13 40.431 0.096 . 1 . . . . 101 Asn CB . 16783 1 387 . 1 1 101 101 ASN N N 15 113.700 0.065 . 1 . . . . 101 Asn N . 16783 1 388 . 1 1 102 102 ILE H H 1 8.146 0.008 . 1 . . . . 102 Ile H . 16783 1 389 . 1 1 102 102 ILE C C 13 176.771 0.015 . 1 . . . . 102 Ile C . 16783 1 390 . 1 1 102 102 ILE CA C 13 63.680 0.011 . 1 . . . . 102 Ile CA . 16783 1 391 . 1 1 102 102 ILE CB C 13 37.907 0.400 . 1 . . . . 102 Ile CB . 16783 1 392 . 1 1 102 102 ILE N N 15 117.155 0.066 . 1 . . . . 102 Ile N . 16783 1 393 . 1 1 103 103 PHE H H 1 8.108 0.008 . 1 . . . . 103 Phe H . 16783 1 394 . 1 1 103 103 PHE C C 13 176.845 0.022 . 1 . . . . 103 Phe C . 16783 1 395 . 1 1 103 103 PHE CA C 13 58.384 0.013 . 1 . . . . 103 Phe CA . 16783 1 396 . 1 1 103 103 PHE CB C 13 39.274 0.009 . 1 . . . . 103 Phe CB . 16783 1 397 . 1 1 103 103 PHE N N 15 115.410 0.065 . 1 . . . . 103 Phe N . 16783 1 398 . 1 1 104 104 GLY H H 1 7.660 0.006 . 1 . . . . 104 Gly H . 16783 1 399 . 1 1 104 104 GLY C C 13 173.918 0.016 . 1 . . . . 104 Gly C . 16783 1 400 . 1 1 104 104 GLY CA C 13 45.901 0.018 . 1 . . . . 104 Gly CA . 16783 1 401 . 1 1 104 104 GLY N N 15 107.974 0.090 . 1 . . . . 104 Gly N . 16783 1 402 . 1 1 105 105 THR H H 1 7.651 0.005 . 1 . . . . 105 Thr H . 16783 1 403 . 1 1 105 105 THR C C 13 174.236 0.017 . 1 . . . . 105 Thr C . 16783 1 404 . 1 1 105 105 THR CA C 13 61.162 0.035 . 1 . . . . 105 Thr CA . 16783 1 405 . 1 1 105 105 THR CB C 13 69.639 0.030 . 1 . . . . 105 Thr CB . 16783 1 406 . 1 1 105 105 THR N N 15 112.697 0.052 . 1 . . . . 105 Thr N . 16783 1 407 . 1 1 106 106 SER H H 1 8.136 0.006 . 1 . . . . 106 Ser H . 16783 1 408 . 1 1 106 106 SER C C 13 173.503 0.014 . 1 . . . . 106 Ser C . 16783 1 409 . 1 1 106 106 SER CA C 13 58.143 0.007 . 1 . . . . 106 Ser CA . 16783 1 410 . 1 1 106 106 SER CB C 13 63.846 0.008 . 1 . . . . 106 Ser CB . 16783 1 411 . 1 1 106 106 SER N N 15 118.482 0.038 . 1 . . . . 106 Ser N . 16783 1 412 . 1 1 107 107 HIS H H 1 7.938 0.013 . 1 . . . . 107 His H . 16783 1 413 . 1 1 107 107 HIS C C 13 178.968 0.400 . 1 . . . . 107 His C . 16783 1 414 . 1 1 107 107 HIS CA C 13 57.158 0.400 . 1 . . . . 107 His CA . 16783 1 415 . 1 1 107 107 HIS CB C 13 30.361 0.400 . 1 . . . . 107 His CB . 16783 1 416 . 1 1 107 107 HIS N N 15 125.918 0.080 . 1 . . . . 107 His N . 16783 1 stop_ save_