data_6796 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6796 _Entry.Title ; NMR assignments of the dimeric S. aureus small multidrug-resistance pump in LPPG micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-29 _Entry.Accession_date 2005-08-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sebastien Poget . F. . 6796 2 Ray Krueger-Koplin . D. . 6796 3 Suzanne Krueger-Koplin . T. . 6796 4 Sean Cahill . M. . 6796 5 S. Shekar . Chandra . 6796 6 Mark Girvin . E. . 6796 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . AECOM . 6796 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6796 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 6796 '15N chemical shifts' 104 6796 '1H chemical shifts' 104 6796 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 . . 2007-02-07 2005-08-29 update BMRB 'complete entry citation' 6796 1 . . 2006-03-10 2005-08-29 original author 'original release' 6796 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6796 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16456704 _Citation.Full_citation . _Citation.Title 'NMR Assignment of the Dimeric S. aureus Small Multidrug-Resistance Pump in LPPG Micelles' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue 'Suppl. 5' _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 10 _Citation.Page_last 10 _Citation.Year 2006 _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. . 6796 1 2 Suzanne Krueger-Koplin . T. . 6796 1 3 Ray Krueger-Koplin . D. . 6796 1 4 Sean Cahill . M. . 6796 1 5 S. Shekar . Chandra . 6796 1 6 Mark Girvin . E. . 6796 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'membrane protein' 6796 1 'multidrug resistance' 6796 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6796 _Assembly.ID 1 _Assembly.Name Smr _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 23346 _Assembly.Enzyme_commission_number . _Assembly.Details 'Staphylococcal multidrug reesistance pump (Smr) dimer in lysopalmitoylphosphatidylglycerol micelles' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'membrane protein - micelle complex' 6796 1 stop_ 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 'Smr unit 1' 1 $Smr_polypeptide . . yes native no no 1 . . 6796 1 2 'Smr unit 2' 1 $Smr_polypeptide . . yes native no no 1 . . 6796 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smr_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode Smr_polypeptide _Entity.Entry_ID 6796 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Staphylococcal multidrug-resistance pump (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 2015-01-28 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 BMRB 16783 . Smr . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 2 no DBJ BAD01019 . "QacC [Staphylococcus warneri]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 3 no DBJ BAE92298 . "multi-drug efflux pump [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 4 no DBJ BAP94573 . "multidrug resistance efflux protein QacC [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 5 no EMBL CAA33598 . "unnamed protein product [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 6 no EMBL CAA44471 . "ethidium bromide resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 7 no EMBL CAA44472 . "ethidium bromide resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 8 no EMBL CAA86016 . "QacC [Staphylococcus sp.]" . . . . . 100.00 107 99.07 100.00 1.41e-64 . . . . 6796 1 9 no EMBL CAC14916 . "smr protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 10 no GB AAA26666 . "resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 11 no GB AAA26668 . "ethidium resistance protein (ebr) [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 12 no GB AAA60379 . "QacC [Staphylococcus epidermidis]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 13 no GB AAB02114 . "resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 14 no GB AAB07747 . "multidrug resistance protein [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 15 no PRF 1907159A . "ethidium bromide resistance gene" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 16 no REF NP_647561 . "ethidium bromide resistance determinant [Staphylococcus epidermidis]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 17 no REF NP_863640 . "multidrug resistance efflux protein Smr [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 18 no REF NP_878005 . "quaternary ammonium compound-resistance protein QacC [Staphylococcus aureus]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 19 no REF NP_940784 . "QacC [Staphylococcus warneri]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 20 no REF WP_001146389 . "MULTISPECIES: quaternary ammonium transporter [Bacilli]" . . . . . 100.00 107 100.00 100.00 3.42e-65 . . . . 6796 1 21 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 3.42e-65 . . . . 6796 1 22 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 1.41e-64 . . . . 6796 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID QacC . 6796 1 Smr . 6796 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 . 6796 1 2 . PRO . 6796 1 3 . TYR . 6796 1 4 . ILE . 6796 1 5 . TYR . 6796 1 6 . LEU . 6796 1 7 . ILE . 6796 1 8 . ILE . 6796 1 9 . ALA . 6796 1 10 . ILE . 6796 1 11 . SER . 6796 1 12 . THR . 6796 1 13 . GLU . 6796 1 14 . VAL . 6796 1 15 . ILE . 6796 1 16 . GLY . 6796 1 17 . SER . 6796 1 18 . ALA . 6796 1 19 . PHE . 6796 1 20 . LEU . 6796 1 21 . LYS . 6796 1 22 . SER . 6796 1 23 . SER . 6796 1 24 . GLU . 6796 1 25 . GLY . 6796 1 26 . PHE . 6796 1 27 . SER . 6796 1 28 . LYS . 6796 1 29 . PHE . 6796 1 30 . ILE . 6796 1 31 . PRO . 6796 1 32 . SER . 6796 1 33 . LEU . 6796 1 34 . GLY . 6796 1 35 . THR . 6796 1 36 . ILE . 6796 1 37 . ILE . 6796 1 38 . SER . 6796 1 39 . PHE . 6796 1 40 . GLY . 6796 1 41 . ILE . 6796 1 42 . CYS . 6796 1 43 . PHE . 6796 1 44 . TYR . 6796 1 45 . PHE . 6796 1 46 . LEU . 6796 1 47 . SER . 6796 1 48 . LYS . 6796 1 49 . THR . 6796 1 50 . MET . 6796 1 51 . GLN . 6796 1 52 . HIS . 6796 1 53 . LEU . 6796 1 54 . PRO . 6796 1 55 . LEU . 6796 1 56 . ASN . 6796 1 57 . ILE . 6796 1 58 . THR . 6796 1 59 . TYR . 6796 1 60 . ALA . 6796 1 61 . THR . 6796 1 62 . TRP . 6796 1 63 . ALA . 6796 1 64 . GLY . 6796 1 65 . LEU . 6796 1 66 . GLY . 6796 1 67 . LEU . 6796 1 68 . VAL . 6796 1 69 . LEU . 6796 1 70 . THR . 6796 1 71 . THR . 6796 1 72 . VAL . 6796 1 73 . VAL . 6796 1 74 . SER . 6796 1 75 . ILE . 6796 1 76 . ILE . 6796 1 77 . ILE . 6796 1 78 . PHE . 6796 1 79 . LYS . 6796 1 80 . GLU . 6796 1 81 . GLN . 6796 1 82 . ILE . 6796 1 83 . ASN . 6796 1 84 . LEU . 6796 1 85 . ILE . 6796 1 86 . THR . 6796 1 87 . ILE . 6796 1 88 . VAL . 6796 1 89 . SER . 6796 1 90 . ILE . 6796 1 91 . VAL . 6796 1 92 . LEU . 6796 1 93 . ILE . 6796 1 94 . ILE . 6796 1 95 . VAL . 6796 1 96 . GLY . 6796 1 97 . VAL . 6796 1 98 . VAL . 6796 1 99 . SER . 6796 1 100 . LEU . 6796 1 101 . ASN . 6796 1 102 . ILE . 6796 1 103 . PHE . 6796 1 104 . GLY . 6796 1 105 . THR . 6796 1 106 . SER . 6796 1 107 . HIS . 6796 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 6796 1 . PRO 2 2 6796 1 . TYR 3 3 6796 1 . ILE 4 4 6796 1 . TYR 5 5 6796 1 . LEU 6 6 6796 1 . ILE 7 7 6796 1 . ILE 8 8 6796 1 . ALA 9 9 6796 1 . ILE 10 10 6796 1 . SER 11 11 6796 1 . THR 12 12 6796 1 . GLU 13 13 6796 1 . VAL 14 14 6796 1 . ILE 15 15 6796 1 . GLY 16 16 6796 1 . SER 17 17 6796 1 . ALA 18 18 6796 1 . PHE 19 19 6796 1 . LEU 20 20 6796 1 . LYS 21 21 6796 1 . SER 22 22 6796 1 . SER 23 23 6796 1 . GLU 24 24 6796 1 . GLY 25 25 6796 1 . PHE 26 26 6796 1 . SER 27 27 6796 1 . LYS 28 28 6796 1 . PHE 29 29 6796 1 . ILE 30 30 6796 1 . PRO 31 31 6796 1 . SER 32 32 6796 1 . LEU 33 33 6796 1 . GLY 34 34 6796 1 . THR 35 35 6796 1 . ILE 36 36 6796 1 . ILE 37 37 6796 1 . SER 38 38 6796 1 . PHE 39 39 6796 1 . GLY 40 40 6796 1 . ILE 41 41 6796 1 . CYS 42 42 6796 1 . PHE 43 43 6796 1 . TYR 44 44 6796 1 . PHE 45 45 6796 1 . LEU 46 46 6796 1 . SER 47 47 6796 1 . LYS 48 48 6796 1 . THR 49 49 6796 1 . MET 50 50 6796 1 . GLN 51 51 6796 1 . HIS 52 52 6796 1 . LEU 53 53 6796 1 . PRO 54 54 6796 1 . LEU 55 55 6796 1 . ASN 56 56 6796 1 . ILE 57 57 6796 1 . THR 58 58 6796 1 . TYR 59 59 6796 1 . ALA 60 60 6796 1 . THR 61 61 6796 1 . TRP 62 62 6796 1 . ALA 63 63 6796 1 . GLY 64 64 6796 1 . LEU 65 65 6796 1 . GLY 66 66 6796 1 . LEU 67 67 6796 1 . VAL 68 68 6796 1 . LEU 69 69 6796 1 . THR 70 70 6796 1 . THR 71 71 6796 1 . VAL 72 72 6796 1 . VAL 73 73 6796 1 . SER 74 74 6796 1 . ILE 75 75 6796 1 . ILE 76 76 6796 1 . ILE 77 77 6796 1 . PHE 78 78 6796 1 . LYS 79 79 6796 1 . GLU 80 80 6796 1 . GLN 81 81 6796 1 . ILE 82 82 6796 1 . ASN 83 83 6796 1 . LEU 84 84 6796 1 . ILE 85 85 6796 1 . THR 86 86 6796 1 . ILE 87 87 6796 1 . VAL 88 88 6796 1 . SER 89 89 6796 1 . ILE 90 90 6796 1 . VAL 91 91 6796 1 . LEU 92 92 6796 1 . ILE 93 93 6796 1 . ILE 94 94 6796 1 . VAL 95 95 6796 1 . GLY 96 96 6796 1 . VAL 97 97 6796 1 . VAL 98 98 6796 1 . SER 99 99 6796 1 . LEU 100 100 6796 1 . ASN 101 101 6796 1 . ILE 102 102 6796 1 . PHE 103 103 6796 1 . GLY 104 104 6796 1 . THR 105 105 6796 1 . SER 106 106 6796 1 . HIS 107 107 6796 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 6796 _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_polypeptide . 1280 . no . 'S. aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 6796 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID . 1 $Smr_polypeptide . SWISS-PROT . QACC_STAAU . . . . 6796 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 6796 _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_polypeptide . 'recombinant technology' . 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6796 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6796 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Staphylococcal multidrug-resistance pump (Smr)' '[U-2H; U-13C; U-15N]' . . 1 $Smr_polypeptide . protein 1.5 . . mM . . . . 6796 1 2 Lysopalmitouylphosphatidylglycerol . . . . . . lipid 10 . . % . . . . 6796 1 3 'Potassioum phosphate buffer' . . . . . . buffer 10 . . mM . . . . 6796 1 4 'Deuterium oxide' . . . . . . solvent 5 . . % . . . . 6796 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6796 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.5 0.1 pH 6796 1 temperature 320 0.5 K 6796 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6796 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _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 6796 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6796 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 6796 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 6796 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details 'RT probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6796 _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 1H15N_TROSY no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 2 1H15N_NOESY-TROSY no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 3 1H15N_3D-TROSY-NOESY-TROSY no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 4 TRHNCO no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 5 TRHN(CA)CO no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 6 TRHNCA no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 7 TRHN(CO)CA no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 8 TRHNCACB no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 9 TRHN(CO)CACB no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 10 4D-TRHNCACO no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 11 4D-TRHNCOCA no . . . . . . . . . . . . isotropic . . . . . . . . . . . . . . . . . . . . . . . . . 6796 1 stop_ save_ save_1H15N_TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_TROSY _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H15N_TROSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H15N_NOESY-TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_NOESY-TROSY _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H15N_NOESY-TROSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_1H15N_3D-TROSY-NOESY-TROSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_3D-TROSY-NOESY-TROSY _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 1H15N_3D-TROSY-NOESY-TROSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHNCO _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TRHNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHN(CA)CO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHN(CA)CO _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name TRHN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHNCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHNCA _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name TRHNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHN(CO)CA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHN(CO)CA _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name TRHN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHNCACB _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name TRHNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TRHN(CO)CACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TRHN(CO)CACB _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name TRHN(CO)CACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_4D-TRHNCACO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 4D-TRHNCACO _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 4D-TRHNCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_4D-TRHNCOCA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 4D-TRHNCOCA _NMR_spec_expt.Entry_ID 6796 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 4D-TRHNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6796 _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . . . . . 6796 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 6796 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 6796 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6796 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1H15N_TROSY 1 $sample_1 isotropic 6796 1 2 1H15N_NOESY-TROSY 1 $sample_1 isotropic 6796 1 3 1H15N_3D-TROSY-NOESY-TROSY 1 $sample_1 isotropic 6796 1 4 TRHNCO 1 $sample_1 isotropic 6796 1 5 TRHN(CA)CO 1 $sample_1 isotropic 6796 1 6 TRHNCA 1 $sample_1 isotropic 6796 1 7 TRHN(CO)CA 1 $sample_1 isotropic 6796 1 8 TRHNCACB 1 $sample_1 isotropic 6796 1 9 TRHN(CO)CACB 1 $sample_1 isotropic 6796 1 10 4D-TRHNCACO 1 $sample_1 isotropic 6796 1 11 4D-TRHNCOCA 1 $sample_1 isotropic 6796 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 8.673 0.02 . 1 . . . . 1 MET HN . 6796 1 2 . 1 1 1 1 MET C C 13 174.581 0.2 . 1 . . . . 1 MET C . 6796 1 3 . 1 1 1 1 MET CA C 13 55.094 0.2 . 1 . . . . 1 MET CA . 6796 1 4 . 1 1 1 1 MET CB C 13 29.508 0.3 . 1 . . . . 1 MET CB . 6796 1 5 . 1 1 1 1 MET N N 15 128.727 0.2 . 1 . . . . 1 MET N . 6796 1 6 . 1 1 2 2 PRO C C 13 178.517 0.2 . 1 . . . . 2 PRO C . 6796 1 7 . 1 1 2 2 PRO CA C 13 65.107 0.2 . 1 . . . . 2 PRO CA . 6796 1 8 . 1 1 2 2 PRO CB C 13 30.698 0.3 . 1 . . . . 2 PRO CB . 6796 1 9 . 1 1 3 3 TYR H H 1 7.374 0.02 . 1 . . . . 3 TYR HN . 6796 1 10 . 1 1 3 3 TYR C C 13 177.500 0.2 . 1 . . . . 3 TYR C . 6796 1 11 . 1 1 3 3 TYR CA C 13 60.017 0.2 . 1 . . . . 3 TYR CA . 6796 1 12 . 1 1 3 3 TYR CB C 13 37.065 0.3 . 1 . . . . 3 TYR CB . 6796 1 13 . 1 1 3 3 TYR N N 15 115.155 0.2 . 1 . . . . 3 TYR N . 6796 1 14 . 1 1 4 4 ILE H H 1 7.625 0.02 . 1 . . . . 4 ILE HN . 6796 1 15 . 1 1 4 4 ILE C C 13 177.520 0.2 . 1 . . . . 4 ILE C . 6796 1 16 . 1 1 4 4 ILE CA C 13 63.882 0.2 . 1 . . . . 4 ILE CA . 6796 1 17 . 1 1 4 4 ILE CB C 13 36.136 0.3 . 1 . . . . 4 ILE CB . 6796 1 18 . 1 1 4 4 ILE N N 15 119.685 0.2 . 1 . . . . 4 ILE N . 6796 1 19 . 1 1 5 5 TYR H H 1 7.875 0.02 . 1 . . . . 5 TYR HN . 6796 1 20 . 1 1 5 5 TYR C C 13 178.526 0.2 . 1 . . . . 5 TYR C . 6796 1 21 . 1 1 5 5 TYR CA C 13 60.419 0.2 . 1 . . . . 5 TYR CA . 6796 1 22 . 1 1 5 5 TYR CB C 13 36.258 0.3 . 1 . . . . 5 TYR CB . 6796 1 23 . 1 1 5 5 TYR N N 15 118.197 0.2 . 1 . . . . 5 TYR N . 6796 1 24 . 1 1 6 6 LEU H H 1 7.523 0.02 . 1 . . . . 6 LEU HN . 6796 1 25 . 1 1 6 6 LEU C C 13 178.278 0.2 . 1 . . . . 6 LEU C . 6796 1 26 . 1 1 6 6 LEU CA C 13 57.750 0.2 . 1 . . . . 6 LEU CA . 6796 1 27 . 1 1 6 6 LEU CB C 13 41.035 0.3 . 1 . . . . 6 LEU CB . 6796 1 28 . 1 1 6 6 LEU N N 15 121.318 0.2 . 1 . . . . 6 LEU N . 6796 1 29 . 1 1 7 7 ILE H H 1 7.860 0.02 . 1 . . . . 7 ILE HN . 6796 1 30 . 1 1 7 7 ILE C C 13 179.354 0.2 . 1 . . . . 7 ILE C . 6796 1 31 . 1 1 7 7 ILE CA C 13 64.541 0.2 . 1 . . . . 7 ILE CA . 6796 1 32 . 1 1 7 7 ILE CB C 13 36.827 0.3 . 1 . . . . 7 ILE CB . 6796 1 33 . 1 1 7 7 ILE N N 15 118.497 0.2 . 1 . . . . 7 ILE N . 6796 1 34 . 1 1 8 8 ILE H H 1 8.238 0.02 . 1 . . . . 8 ILE HN . 6796 1 35 . 1 1 8 8 ILE C C 13 178.077 0.2 . 1 . . . . 8 ILE C . 6796 1 36 . 1 1 8 8 ILE CA C 13 65.199 0.2 . 1 . . . . 8 ILE CA . 6796 1 37 . 1 1 8 8 ILE CB C 13 36.902 0.3 . 1 . . . . 8 ILE CB . 6796 1 38 . 1 1 8 8 ILE N N 15 122.412 0.2 . 1 . . . . 8 ILE N . 6796 1 39 . 1 1 9 9 ALA H H 1 8.190 0.02 . 1 . . . . 9 ALA HN . 6796 1 40 . 1 1 9 9 ALA C C 13 180.620 0.2 . 1 . . . . 9 ALA C . 6796 1 41 . 1 1 9 9 ALA CA C 13 55.303 0.2 . 1 . . . . 9 ALA CA . 6796 1 42 . 1 1 9 9 ALA CB C 13 17.388 0.3 . 1 . . . . 9 ALA CB . 6796 1 43 . 1 1 9 9 ALA N N 15 124.833 0.2 . 1 . . . . 9 ALA N . 6796 1 44 . 1 1 10 10 ILE H H 1 8.366 0.02 . 1 . . . . 10 ILE HN . 6796 1 45 . 1 1 10 10 ILE C C 13 178.256 0.2 . 1 . . . . 10 ILE C . 6796 1 46 . 1 1 10 10 ILE CA C 13 63.829 0.2 . 1 . . . . 10 ILE CA . 6796 1 47 . 1 1 10 10 ILE CB C 13 37.360 0.3 . 1 . . . . 10 ILE CB . 6796 1 48 . 1 1 10 10 ILE N N 15 117.831 0.2 . 1 . . . . 10 ILE N . 6796 1 49 . 1 1 11 11 SER H H 1 8.192 0.02 . 1 . . . . 11 SER HN . 6796 1 50 . 1 1 11 11 SER C C 13 176.071 0.2 . 1 . . . . 11 SER C . 6796 1 51 . 1 1 11 11 SER CA C 13 63.017 0.2 . 1 . . . . 11 SER CA . 6796 1 52 . 1 1 11 11 SER N N 15 116.381 0.2 . 1 . . . . 11 SER N . 6796 1 53 . 1 1 12 12 THR H H 1 8.088 0.02 . 1 . . . . 12 THR HN . 6796 1 54 . 1 1 12 12 THR C C 13 176.690 0.2 . 1 . . . . 12 THR C . 6796 1 55 . 1 1 12 12 THR CA C 13 66.063 0.2 . 1 . . . . 12 THR CA . 6796 1 56 . 1 1 12 12 THR CB C 13 68.275 0.3 . 1 . . . . 12 THR CB . 6796 1 57 . 1 1 12 12 THR N N 15 115.132 0.2 . 1 . . . . 12 THR N . 6796 1 58 . 1 1 13 13 GLU H H 1 7.602 0.02 . 1 . . . . 13 GLU HN . 6796 1 59 . 1 1 13 13 GLU C C 13 178.751 0.2 . 1 . . . . 13 GLU C . 6796 1 60 . 1 1 13 13 GLU CA C 13 58.487 0.2 . 1 . . . . 13 GLU CA . 6796 1 61 . 1 1 13 13 GLU CB C 13 28.445 0.3 . 1 . . . . 13 GLU CB . 6796 1 62 . 1 1 13 13 GLU N N 15 122.139 0.2 . 1 . . . . 13 GLU N . 6796 1 63 . 1 1 14 14 VAL H H 1 8.036 0.02 . 1 . . . . 14 VAL HN . 6796 1 64 . 1 1 14 14 VAL C C 13 177.864 0.2 . 1 . . . . 14 VAL C . 6796 1 65 . 1 1 14 14 VAL CA C 13 65.445 0.2 . 1 . . . . 14 VAL CA . 6796 1 66 . 1 1 14 14 VAL CB C 13 31.362 0.3 . 1 . . . . 14 VAL CB . 6796 1 67 . 1 1 14 14 VAL N N 15 118.681 0.2 . 1 . . . . 14 VAL N . 6796 1 68 . 1 1 15 15 ILE H H 1 8.162 0.02 . 1 . . . . 15 ILE HN . 6796 1 69 . 1 1 15 15 ILE C C 13 177.483 0.2 . 1 . . . . 15 ILE C . 6796 1 70 . 1 1 15 15 ILE CA C 13 63.778 0.2 . 1 . . . . 15 ILE CA . 6796 1 71 . 1 1 15 15 ILE CB C 13 36.899 0.3 . 1 . . . . 15 ILE CB . 6796 1 72 . 1 1 15 15 ILE N N 15 118.759 0.2 . 1 . . . . 15 ILE N . 6796 1 73 . 1 1 16 16 GLY H H 1 7.964 0.02 . 1 . . . . 16 GLY HN . 6796 1 74 . 1 1 16 16 GLY C C 13 175.411 0.2 . 1 . . . . 16 GLY C . 6796 1 75 . 1 1 16 16 GLY CA C 13 46.499 0.2 . 1 . . . . 16 GLY CA . 6796 1 76 . 1 1 16 16 GLY N N 15 107.061 0.2 . 1 . . . . 16 GLY N . 6796 1 77 . 1 1 17 17 SER H H 1 7.794 0.02 . 1 . . . . 17 SER HN . 6796 1 78 . 1 1 17 17 SER C C 13 175.849 0.2 . 1 . . . . 17 SER C . 6796 1 79 . 1 1 17 17 SER CA C 13 60.305 0.2 . 1 . . . . 17 SER CA . 6796 1 80 . 1 1 17 17 SER CB C 13 62.879 0.3 . 1 . . . . 17 SER CB . 6796 1 81 . 1 1 17 17 SER N N 15 115.603 0.2 . 1 . . . . 17 SER N . 6796 1 82 . 1 1 18 18 ALA H H 1 8.072 0.02 . 1 . . . . 18 ALA HN . 6796 1 83 . 1 1 18 18 ALA C C 13 179.136 0.2 . 1 . . . . 18 ALA C . 6796 1 84 . 1 1 18 18 ALA CA C 13 54.050 0.2 . 1 . . . . 18 ALA CA . 6796 1 85 . 1 1 18 18 ALA CB C 13 17.753 0.3 . 1 . . . . 18 ALA CB . 6796 1 86 . 1 1 18 18 ALA N N 15 123.956 0.2 . 1 . . . . 18 ALA N . 6796 1 87 . 1 1 19 19 PHE H H 1 8.033 0.02 . 1 . . . . 19 PHE HN . 6796 1 88 . 1 1 19 19 PHE C C 13 176.918 0.2 . 1 . . . . 19 PHE C . 6796 1 89 . 1 1 19 19 PHE CA C 13 59.749 0.2 . 1 . . . . 19 PHE CA . 6796 1 90 . 1 1 19 19 PHE CB C 13 38.852 0.3 . 1 . . . . 19 PHE CB . 6796 1 91 . 1 1 19 19 PHE N N 15 116.674 0.2 . 1 . . . . 19 PHE N . 6796 1 92 . 1 1 20 20 LEU H H 1 7.762 0.02 . 1 . . . . 20 LEU HN . 6796 1 93 . 1 1 20 20 LEU C C 13 178.351 0.2 . 1 . . . . 20 LEU C . 6796 1 94 . 1 1 20 20 LEU CA C 13 56.297 0.2 . 1 . . . . 20 LEU CA . 6796 1 95 . 1 1 20 20 LEU CB C 13 40.853 0.3 . 1 . . . . 20 LEU CB . 6796 1 96 . 1 1 20 20 LEU N N 15 119.343 0.2 . 1 . . . . 20 LEU N . 6796 1 97 . 1 1 21 21 LYS H H 1 7.787 0.02 . 1 . . . . 21 LYS HN . 6796 1 98 . 1 1 21 21 LYS C C 13 177.626 0.2 . 1 . . . . 21 LYS C . 6796 1 99 . 1 1 21 21 LYS CA C 13 57.044 0.2 . 1 . . . . 21 LYS CA . 6796 1 100 . 1 1 21 21 LYS CB C 13 31.583 0.3 . 1 . . . . 21 LYS CB . 6796 1 101 . 1 1 21 21 LYS N N 15 118.484 0.2 . 1 . . . . 21 LYS N . 6796 1 102 . 1 1 22 22 SER H H 1 7.762 0.02 . 1 . . . . 22 SER HN . 6796 1 103 . 1 1 22 22 SER C C 13 175.139 0.2 . 1 . . . . 22 SER C . 6796 1 104 . 1 1 22 22 SER CA C 13 58.915 0.2 . 1 . . . . 22 SER CA . 6796 1 105 . 1 1 22 22 SER CB C 13 63.255 0.3 . 1 . . . . 22 SER CB . 6796 1 106 . 1 1 22 22 SER N N 15 114.485 0.2 . 1 . . . . 22 SER N . 6796 1 107 . 1 1 23 23 SER H H 1 7.997 0.02 . 1 . . . . 23 SER HN . 6796 1 108 . 1 1 23 23 SER C C 13 175.382 0.2 . 1 . . . . 23 SER C . 6796 1 109 . 1 1 23 23 SER CA C 13 59.584 0.2 . 1 . . . . 23 SER CA . 6796 1 110 . 1 1 23 23 SER CB C 13 62.809 0.3 . 1 . . . . 23 SER CB . 6796 1 111 . 1 1 23 23 SER N N 15 117.701 0.2 . 1 . . . . 23 SER N . 6796 1 112 . 1 1 24 24 GLU H H 1 8.044 0.02 . 1 . . . . 24 GLU HN . 6796 1 113 . 1 1 24 24 GLU C C 13 177.742 0.2 . 1 . . . . 24 GLU C . 6796 1 114 . 1 1 24 24 GLU CA C 13 57.511 0.2 . 1 . . . . 24 GLU CA . 6796 1 115 . 1 1 24 24 GLU CB C 13 28.973 0.3 . 1 . . . . 24 GLU CB . 6796 1 116 . 1 1 24 24 GLU N N 15 122.068 0.2 . 1 . . . . 24 GLU N . 6796 1 117 . 1 1 25 25 GLY H H 1 8.081 0.02 . 1 . . . . 25 GLY HN . 6796 1 118 . 1 1 25 25 GLY C C 13 174.941 0.2 . 1 . . . . 25 GLY C . 6796 1 119 . 1 1 25 25 GLY CA C 13 45.593 0.2 . 1 . . . . 25 GLY CA . 6796 1 120 . 1 1 25 25 GLY N N 15 108.019 0.2 . 1 . . . . 25 GLY N . 6796 1 121 . 1 1 26 26 PHE H H 1 8.048 0.02 . 1 . . . . 26 PHE HN . 6796 1 122 . 1 1 26 26 PHE C C 13 176.928 0.2 . 1 . . . . 26 PHE C . 6796 1 123 . 1 1 26 26 PHE CA C 13 59.092 0.2 . 1 . . . . 26 PHE CA . 6796 1 124 . 1 1 26 26 PHE CB C 13 38.582 0.3 . 1 . . . . 26 PHE CB . 6796 1 125 . 1 1 26 26 PHE N N 15 119.276 0.2 . 1 . . . . 26 PHE N . 6796 1 126 . 1 1 27 27 SER H H 1 8.046 0.02 . 1 . . . . 27 SER HN . 6796 1 127 . 1 1 27 27 SER C C 13 175.805 0.2 . 1 . . . . 27 SER C . 6796 1 128 . 1 1 27 27 SER CA C 13 60.863 0.2 . 1 . . . . 27 SER CA . 6796 1 129 . 1 1 27 27 SER CB C 13 62.151 0.3 . 1 . . . . 27 SER CB . 6796 1 130 . 1 1 27 27 SER N N 15 114.676 0.2 . 1 . . . . 27 SER N . 6796 1 131 . 1 1 28 28 LYS H H 1 7.530 0.02 . 1 . . . . 28 LYS HN . 6796 1 132 . 1 1 28 28 LYS C C 13 176.778 0.2 . 1 . . . . 28 LYS C . 6796 1 133 . 1 1 28 28 LYS CA C 13 57.022 0.2 . 1 . . . . 28 LYS CA . 6796 1 134 . 1 1 28 28 LYS CB C 13 30.941 0.3 . 1 . . . . 28 LYS CB . 6796 1 135 . 1 1 28 28 LYS N N 15 119.939 0.2 . 1 . . . . 28 LYS N . 6796 1 136 . 1 1 29 29 PHE H H 1 7.611 0.02 . 1 . . . . 29 PHE HN . 6796 1 137 . 1 1 29 29 PHE C C 13 174.916 0.2 . 1 . . . . 29 PHE C . 6796 1 138 . 1 1 29 29 PHE CA C 13 57.875 0.2 . 1 . . . . 29 PHE CA . 6796 1 139 . 1 1 29 29 PHE CB C 13 39.502 0.3 . 1 . . . . 29 PHE CB . 6796 1 140 . 1 1 29 29 PHE N N 15 117.211 0.2 . 1 . . . . 29 PHE N . 6796 1 141 . 1 1 30 30 ILE H H 1 7.322 0.02 . 1 . . . . 30 ILE HN . 6796 1 142 . 1 1 30 30 ILE C C 13 174.613 0.2 . 1 . . . . 30 ILE C . 6796 1 143 . 1 1 30 30 ILE CA C 13 60.680 0.2 . 1 . . . . 30 ILE CA . 6796 1 144 . 1 1 30 30 ILE CB C 13 36.429 0.3 . 1 . . . . 30 ILE CB . 6796 1 145 . 1 1 30 30 ILE N N 15 118.773 0.2 . 1 . . . . 30 ILE N . 6796 1 146 . 1 1 31 31 PRO C C 13 176.367 0.2 . 1 . . . . 31 PRO C . 6796 1 147 . 1 1 31 31 PRO CA C 13 63.223 0.2 . 1 . . . . 31 PRO CA . 6796 1 148 . 1 1 31 31 PRO CB C 13 30.774 0.3 . 1 . . . . 31 PRO CB . 6796 1 149 . 1 1 32 32 SER H H 1 7.867 0.02 . 1 . . . . 32 SER HN . 6796 1 150 . 1 1 32 32 SER C C 13 175.779 0.2 . 1 . . . . 32 SER C . 6796 1 151 . 1 1 32 32 SER CA C 13 58.407 0.2 . 1 . . . . 32 SER CA . 6796 1 152 . 1 1 32 32 SER CB C 13 63.420 0.3 . 1 . . . . 32 SER CB . 6796 1 153 . 1 1 32 32 SER N N 15 112.858 0.2 . 1 . . . . 32 SER N . 6796 1 154 . 1 1 33 33 LEU H H 1 8.387 0.02 . 1 . . . . 33 LEU HN . 6796 1 155 . 1 1 33 33 LEU C C 13 178.540 0.2 . 1 . . . . 33 LEU C . 6796 1 156 . 1 1 33 33 LEU CA C 13 57.362 0.2 . 1 . . . . 33 LEU CA . 6796 1 157 . 1 1 33 33 LEU CB C 13 40.827 0.3 . 1 . . . . 33 LEU CB . 6796 1 158 . 1 1 33 33 LEU N N 15 123.672 0.2 . 1 . . . . 33 LEU N . 6796 1 159 . 1 1 34 34 GLY H H 1 8.396 0.02 . 1 . . . . 34 GLY HN . 6796 1 160 . 1 1 34 34 GLY C C 13 175.938 0.2 . 1 . . . . 34 GLY C . 6796 1 161 . 1 1 34 34 GLY CA C 13 46.497 0.2 . 1 . . . . 34 GLY CA . 6796 1 162 . 1 1 34 34 GLY N N 15 105.064 0.2 . 1 . . . . 34 GLY N . 6796 1 163 . 1 1 35 35 THR H H 1 7.621 0.02 . 1 . . . . 35 THR HN . 6796 1 164 . 1 1 35 35 THR C C 13 175.604 0.2 . 1 . . . . 35 THR C . 6796 1 165 . 1 1 35 35 THR CA C 13 64.717 0.2 . 1 . . . . 35 THR CA . 6796 1 166 . 1 1 35 35 THR CB C 13 68.372 0.3 . 1 . . . . 35 THR CB . 6796 1 167 . 1 1 35 35 THR N N 15 117.159 0.2 . 1 . . . . 35 THR N . 6796 1 168 . 1 1 36 36 ILE H H 1 7.620 0.02 . 1 . . . . 36 ILE HN . 6796 1 169 . 1 1 36 36 ILE C C 13 176.779 0.2 . 1 . . . . 36 ILE C . 6796 1 170 . 1 1 36 36 ILE CA C 13 63.860 0.2 . 1 . . . . 36 ILE CA . 6796 1 171 . 1 1 36 36 ILE CB C 13 37.504 0.3 . 1 . . . . 36 ILE CB . 6796 1 172 . 1 1 36 36 ILE N N 15 121.156 0.2 . 1 . . . . 36 ILE N . 6796 1 173 . 1 1 37 37 ILE H H 1 8.006 0.02 . 1 . . . . 37 ILE HN . 6796 1 174 . 1 1 37 37 ILE C C 13 176.396 0.2 . 1 . . . . 37 ILE C . 6796 1 175 . 1 1 37 37 ILE CA C 13 63.131 0.2 . 1 . . . . 37 ILE CA . 6796 1 176 . 1 1 37 37 ILE CB C 13 37.180 0.3 . 1 . . . . 37 ILE CB . 6796 1 177 . 1 1 37 37 ILE N N 15 118.603 0.2 . 1 . . . . 37 ILE N . 6796 1 178 . 1 1 38 38 SER H H 1 7.652 0.02 . 1 . . . . 38 SER HN . 6796 1 179 . 1 1 38 38 SER C C 13 176.409 0.2 . 1 . . . . 38 SER C . 6796 1 180 . 1 1 38 38 SER CA C 13 59.817 0.2 . 1 . . . . 38 SER CA . 6796 1 181 . 1 1 38 38 SER CB C 13 62.779 0.3 . 1 . . . . 38 SER CB . 6796 1 182 . 1 1 38 38 SER N N 15 115.626 0.2 . 1 . . . . 38 SER N . 6796 1 183 . 1 1 39 39 PHE H H 1 8.335 0.02 . 1 . . . . 39 PHE HN . 6796 1 184 . 1 1 39 39 PHE C C 13 177.603 0.2 . 1 . . . . 39 PHE C . 6796 1 185 . 1 1 39 39 PHE CA C 13 60.560 0.2 . 1 . . . . 39 PHE CA . 6796 1 186 . 1 1 39 39 PHE CB C 13 37.909 0.3 . 1 . . . . 39 PHE CB . 6796 1 187 . 1 1 39 39 PHE N N 15 122.554 0.2 . 1 . . . . 39 PHE N . 6796 1 188 . 1 1 40 40 GLY H H 1 8.561 0.02 . 1 . . . . 40 GLY HN . 6796 1 189 . 1 1 40 40 GLY C C 13 175.577 0.2 . 1 . . . . 40 GLY C . 6796 1 190 . 1 1 40 40 GLY CA C 13 47.319 0.2 . 1 . . . . 40 GLY CA . 6796 1 191 . 1 1 40 40 GLY N N 15 107.723 0.2 . 1 . . . . 40 GLY N . 6796 1 192 . 1 1 41 41 ILE H H 1 8.087 0.02 . 1 . . . . 41 ILE HN . 6796 1 193 . 1 1 41 41 ILE C C 13 177.591 0.2 . 1 . . . . 41 ILE C . 6796 1 194 . 1 1 41 41 ILE CA C 13 64.033 0.2 . 1 . . . . 41 ILE CA . 6796 1 195 . 1 1 41 41 ILE CB C 13 37.127 0.3 . 1 . . . . 41 ILE CB . 6796 1 196 . 1 1 41 41 ILE N N 15 121.624 0.2 . 1 . . . . 41 ILE N . 6796 1 197 . 1 1 42 42 CYS H H 1 7.759 0.02 . 1 . . . . 42 CYS HN . 6796 1 198 . 1 1 42 42 CYS C C 13 176.892 0.2 . 1 . . . . 42 CYS C . 6796 1 199 . 1 1 42 42 CYS CA C 13 62.646 0.2 . 1 . . . . 42 CYS CA . 6796 1 200 . 1 1 42 42 CYS CB C 13 26.397 0.3 . 1 . . . . 42 CYS CB . 6796 1 201 . 1 1 42 42 CYS N N 15 119.000 0.2 . 1 . . . . 42 CYS N . 6796 1 202 . 1 1 43 43 PHE H H 1 8.359 0.02 . 1 . . . . 43 PHE HN . 6796 1 203 . 1 1 43 43 PHE C C 13 177.579 0.2 . 1 . . . . 43 PHE C . 6796 1 204 . 1 1 43 43 PHE CA C 13 60.666 0.2 . 1 . . . . 43 PHE CA . 6796 1 205 . 1 1 43 43 PHE CB C 13 37.888 0.3 . 1 . . . . 43 PHE CB . 6796 1 206 . 1 1 43 43 PHE N N 15 119.421 0.2 . 1 . . . . 43 PHE N . 6796 1 207 . 1 1 44 44 TYR H H 1 8.284 0.02 . 1 . . . . 44 TYR HN . 6796 1 208 . 1 1 44 44 TYR C C 13 177.630 0.2 . 1 . . . . 44 TYR C . 6796 1 209 . 1 1 44 44 TYR CA C 13 61.128 0.2 . 1 . . . . 44 TYR CA . 6796 1 210 . 1 1 44 44 TYR CB C 13 37.426 0.3 . 1 . . . . 44 TYR CB . 6796 1 211 . 1 1 44 44 TYR N N 15 121.650 0.2 . 1 . . . . 44 TYR N . 6796 1 212 . 1 1 45 45 PHE H H 1 8.073 0.02 . 1 . . . . 45 PHE HN . 6796 1 213 . 1 1 45 45 PHE C C 13 178.853 0.2 . 1 . . . . 45 PHE C . 6796 1 214 . 1 1 45 45 PHE CA C 13 61.312 0.2 . 1 . . . . 45 PHE CA . 6796 1 215 . 1 1 45 45 PHE CB C 13 37.813 0.3 . 1 . . . . 45 PHE CB . 6796 1 216 . 1 1 45 45 PHE N N 15 118.217 0.2 . 1 . . . . 45 PHE N . 6796 1 217 . 1 1 46 46 LEU H H 1 8.272 0.02 . 1 . . . . 46 LEU HN . 6796 1 218 . 1 1 46 46 LEU C C 13 178.868 0.2 . 1 . . . . 46 LEU C . 6796 1 219 . 1 1 46 46 LEU CA C 13 57.547 0.2 . 1 . . . . 46 LEU CA . 6796 1 220 . 1 1 46 46 LEU CB C 13 40.953 0.3 . 1 . . . . 46 LEU CB . 6796 1 221 . 1 1 46 46 LEU N N 15 121.498 0.2 . 1 . . . . 46 LEU N . 6796 1 222 . 1 1 47 47 SER H H 1 8.121 0.02 . 1 . . . . 47 SER HN . 6796 1 223 . 1 1 47 47 SER C C 13 175.996 0.2 . 1 . . . . 47 SER C . 6796 1 224 . 1 1 47 47 SER CA C 13 61.355 0.2 . 1 . . . . 47 SER CA . 6796 1 225 . 1 1 47 47 SER CB C 13 62.282 0.3 . 1 . . . . 47 SER CB . 6796 1 226 . 1 1 47 47 SER N N 15 115.323 0.2 . 1 . . . . 47 SER N . 6796 1 227 . 1 1 48 48 LYS H H 1 7.460 0.02 . 1 . . . . 48 LYS HN . 6796 1 228 . 1 1 48 48 LYS C C 13 178.541 0.2 . 1 . . . . 48 LYS C . 6796 1 229 . 1 1 48 48 LYS CA C 13 57.630 0.2 . 1 . . . . 48 LYS CA . 6796 1 230 . 1 1 48 48 LYS CB C 13 30.937 0.3 . 1 . . . . 48 LYS CB . 6796 1 231 . 1 1 48 48 LYS N N 15 120.442 0.2 . 1 . . . . 48 LYS N . 6796 1 232 . 1 1 49 49 THR H H 1 7.631 0.02 . 1 . . . . 49 THR HN . 6796 1 233 . 1 1 49 49 THR C C 13 175.951 0.2 . 1 . . . . 49 THR C . 6796 1 234 . 1 1 49 49 THR CA C 13 64.794 0.2 . 1 . . . . 49 THR CA . 6796 1 235 . 1 1 49 49 THR CB C 13 68.438 0.3 . 1 . . . . 49 THR CB . 6796 1 236 . 1 1 49 49 THR N N 15 113.444 0.2 . 1 . . . . 49 THR N . 6796 1 237 . 1 1 50 50 MET H H 1 7.680 0.02 . 1 . . . . 50 MET HN . 6796 1 238 . 1 1 50 50 MET C C 13 176.799 0.2 . 1 . . . . 50 MET C . 6796 1 239 . 1 1 50 50 MET CA C 13 56.660 0.2 . 1 . . . . 50 MET CA . 6796 1 240 . 1 1 50 50 MET CB C 13 31.668 0.3 . 1 . . . . 50 MET CB . 6796 1 241 . 1 1 50 50 MET N N 15 119.529 0.2 . 1 . . . . 50 MET N . 6796 1 242 . 1 1 51 51 GLN H H 1 7.666 0.02 . 1 . . . . 51 GLN HN . 6796 1 243 . 1 1 51 51 GLN C C 13 175.948 0.2 . 1 . . . . 51 GLN C . 6796 1 244 . 1 1 51 51 GLN CA C 13 56.745 0.2 . 1 . . . . 51 GLN CA . 6796 1 245 . 1 1 51 51 GLN CB C 13 28.368 0.3 . 1 . . . . 51 GLN CB . 6796 1 246 . 1 1 51 51 GLN N N 15 117.241 0.2 . 1 . . . . 51 GLN N . 6796 1 247 . 1 1 52 52 HIS H H 1 7.716 0.02 . 1 . . . . 52 HIS HN . 6796 1 248 . 1 1 52 52 HIS C C 13 173.968 0.2 . 1 . . . . 52 HIS C . 6796 1 249 . 1 1 52 52 HIS CA C 13 54.766 0.2 . 1 . . . . 52 HIS CA . 6796 1 250 . 1 1 52 52 HIS CB C 13 28.940 0.3 . 1 . . . . 52 HIS CB . 6796 1 251 . 1 1 52 52 HIS N N 15 115.494 0.2 . 1 . . . . 52 HIS N . 6796 1 252 . 1 1 53 53 LEU H H 1 7.756 0.02 . 1 . . . . 53 LEU HN . 6796 1 253 . 1 1 53 53 LEU C C 13 175.735 0.2 . 1 . . . . 53 LEU C . 6796 1 254 . 1 1 53 53 LEU CA C 13 52.802 0.2 . 1 . . . . 53 LEU CA . 6796 1 255 . 1 1 53 53 LEU CB C 13 41.517 0.3 . 1 . . . . 53 LEU CB . 6796 1 256 . 1 1 53 53 LEU N N 15 122.039 0.2 . 1 . . . . 53 LEU N . 6796 1 257 . 1 1 54 54 PRO C C 13 175.307 0.2 . 1 . . . . 54 PRO C . 6796 1 258 . 1 1 54 54 PRO CA C 13 62.652 0.2 . 1 . . . . 54 PRO CA . 6796 1 259 . 1 1 54 54 PRO CB C 13 29.673 0.3 . 1 . . . . 54 PRO CB . 6796 1 260 . 1 1 55 55 LEU H H 1 7.554 0.02 . 1 . . . . 55 LEU HN . 6796 1 261 . 1 1 55 55 LEU C C 13 175.968 0.2 . 1 . . . . 55 LEU C . 6796 1 262 . 1 1 55 55 LEU CA C 13 54.390 0.2 . 1 . . . . 55 LEU CA . 6796 1 263 . 1 1 55 55 LEU CB C 13 42.191 0.3 . 1 . . . . 55 LEU CB . 6796 1 264 . 1 1 55 55 LEU N N 15 120.310 0.2 . 1 . . . . 55 LEU N . 6796 1 265 . 1 1 56 56 ASN H H 1 8.191 0.02 . 1 . . . . 56 ASN HN . 6796 1 266 . 1 1 56 56 ASN C C 13 174.908 0.2 . 1 . . . . 56 ASN C . 6796 1 267 . 1 1 56 56 ASN CA C 13 52.851 0.2 . 1 . . . . 56 ASN CA . 6796 1 268 . 1 1 56 56 ASN CB C 13 38.211 0.3 . 1 . . . . 56 ASN CB . 6796 1 269 . 1 1 56 56 ASN N N 15 118.768 0.2 . 1 . . . . 56 ASN N . 6796 1 270 . 1 1 57 57 ILE H H 1 7.853 0.02 . 1 . . . . 57 ILE HN . 6796 1 271 . 1 1 57 57 ILE C C 13 175.977 0.2 . 1 . . . . 57 ILE C . 6796 1 272 . 1 1 57 57 ILE CA C 13 61.109 0.2 . 1 . . . . 57 ILE CA . 6796 1 273 . 1 1 57 57 ILE CB C 13 37.843 0.3 . 1 . . . . 57 ILE CB . 6796 1 274 . 1 1 57 57 ILE N N 15 121.280 0.2 . 1 . . . . 57 ILE N . 6796 1 275 . 1 1 58 58 THR H H 1 7.975 0.02 . 1 . . . . 58 THR HN . 6796 1 276 . 1 1 58 58 THR C C 13 175.296 0.2 . 1 . . . . 58 THR C . 6796 1 277 . 1 1 58 58 THR CA C 13 61.978 0.2 . 1 . . . . 58 THR CA . 6796 1 278 . 1 1 58 58 THR N N 15 116.728 0.2 . 1 . . . . 58 THR N . 6796 1 279 . 1 1 59 59 TYR H H 1 8.081 0.02 . 1 . . . . 59 TYR HN . 6796 1 280 . 1 1 59 59 TYR C C 13 176.589 0.2 . 1 . . . . 59 TYR C . 6796 1 281 . 1 1 59 59 TYR CA C 13 59.807 0.2 . 1 . . . . 59 TYR CA . 6796 1 282 . 1 1 59 59 TYR CB C 13 37.257 0.3 . 1 . . . . 59 TYR CB . 6796 1 283 . 1 1 59 59 TYR N N 15 120.537 0.2 . 1 . . . . 59 TYR N . 6796 1 284 . 1 1 60 60 ALA H H 1 7.845 0.02 . 1 . . . . 60 ALA HN . 6796 1 285 . 1 1 60 60 ALA C C 13 178.551 0.2 . 1 . . . . 60 ALA C . 6796 1 286 . 1 1 60 60 ALA CA C 13 53.469 0.2 . 1 . . . . 60 ALA CA . 6796 1 287 . 1 1 60 60 ALA CB C 13 17.765 0.3 . 1 . . . . 60 ALA CB . 6796 1 288 . 1 1 60 60 ALA N N 15 120.826 0.2 . 1 . . . . 60 ALA N . 6796 1 289 . 1 1 61 61 THR H H 1 7.639 0.02 . 1 . . . . 61 THR HN . 6796 1 290 . 1 1 61 61 THR C C 13 175.580 0.2 . 1 . . . . 61 THR C . 6796 1 291 . 1 1 61 61 THR CA C 13 63.874 0.2 . 1 . . . . 61 THR CA . 6796 1 292 . 1 1 61 61 THR CB C 13 68.845 0.3 . 1 . . . . 61 THR CB . 6796 1 293 . 1 1 61 61 THR N N 15 113.800 0.2 . 1 . . . . 61 THR N . 6796 1 294 . 1 1 62 62 TRP H H 1 7.724 0.02 . 1 . . . . 62 TRP HN . 6796 1 295 . 1 1 62 62 TRP C C 13 177.941 0.2 . 1 . . . . 62 TRP C . 6796 1 296 . 1 1 62 62 TRP CA C 13 58.930 0.2 . 1 . . . . 62 TRP CA . 6796 1 297 . 1 1 62 62 TRP CB C 13 28.991 0.3 . 1 . . . . 62 TRP CB . 6796 1 298 . 1 1 62 62 TRP N N 15 121.684 0.2 . 1 . . . . 62 TRP N . 6796 1 299 . 1 1 63 63 ALA H H 1 8.264 0.02 . 1 . . . . 63 ALA HN . 6796 1 300 . 1 1 63 63 ALA C C 13 180.289 0.2 . 1 . . . . 63 ALA C . 6796 1 301 . 1 1 63 63 ALA CA C 13 54.366 0.2 . 1 . . . . 63 ALA CA . 6796 1 302 . 1 1 63 63 ALA CB C 13 17.473 0.3 . 1 . . . . 63 ALA CB . 6796 1 303 . 1 1 63 63 ALA N N 15 121.423 0.2 . 1 . . . . 63 ALA N . 6796 1 304 . 1 1 64 64 GLY H H 1 7.999 0.02 . 1 . . . . 64 GLY HN . 6796 1 305 . 1 1 64 64 GLY C C 13 175.600 0.2 . 1 . . . . 64 GLY C . 6796 1 306 . 1 1 64 64 GLY CA C 13 46.436 0.2 . 1 . . . . 64 GLY CA . 6796 1 307 . 1 1 64 64 GLY N N 15 106.556 0.2 . 1 . . . . 64 GLY N . 6796 1 308 . 1 1 65 65 LEU H H 1 8.011 0.02 . 1 . . . . 65 LEU HN . 6796 1 309 . 1 1 65 65 LEU C C 13 178.895 0.2 . 1 . . . . 65 LEU C . 6796 1 310 . 1 1 65 65 LEU CA C 13 57.501 0.2 . 1 . . . . 65 LEU CA . 6796 1 311 . 1 1 65 65 LEU CB C 13 40.783 0.3 . 1 . . . . 65 LEU CB . 6796 1 312 . 1 1 65 65 LEU N N 15 122.548 0.2 . 1 . . . . 65 LEU N . 6796 1 313 . 1 1 66 66 GLY H H 1 8.300 0.02 . 1 . . . . 66 GLY HN . 6796 1 314 . 1 1 66 66 GLY C C 13 175.973 0.2 . 1 . . . . 66 GLY C . 6796 1 315 . 1 1 66 66 GLY CA C 13 47.321 0.2 . 1 . . . . 66 GLY CA . 6796 1 316 . 1 1 66 66 GLY N N 15 106.372 0.2 . 1 . . . . 66 GLY N . 6796 1 317 . 1 1 67 67 LEU H H 1 7.775 0.02 . 1 . . . . 67 LEU HN . 6796 1 318 . 1 1 67 67 LEU C C 13 180.092 0.2 . 1 . . . . 67 LEU C . 6796 1 319 . 1 1 67 67 LEU CA C 13 57.522 0.2 . 1 . . . . 67 LEU CA . 6796 1 320 . 1 1 67 67 LEU CB C 13 40.690 0.3 . 1 . . . . 67 LEU CB . 6796 1 321 . 1 1 67 67 LEU N N 15 123.423 0.2 . 1 . . . . 67 LEU N . 6796 1 322 . 1 1 68 68 VAL H H 1 7.884 0.02 . 1 . . . . 68 VAL HN . 6796 1 323 . 1 1 68 68 VAL C C 13 177.712 0.2 . 1 . . . . 68 VAL C . 6796 1 324 . 1 1 68 68 VAL CA C 13 66.359 0.2 . 1 . . . . 68 VAL CA . 6796 1 325 . 1 1 68 68 VAL CB C 13 30.799 0.3 . 1 . . . . 68 VAL CB . 6796 1 326 . 1 1 68 68 VAL N N 15 121.523 0.2 . 1 . . . . 68 VAL N . 6796 1 327 . 1 1 69 69 LEU H H 1 8.268 0.02 . 1 . . . . 69 LEU HN . 6796 1 328 . 1 1 69 69 LEU C C 13 178.509 0.2 . 1 . . . . 69 LEU C . 6796 1 329 . 1 1 69 69 LEU CA C 13 58.076 0.2 . 1 . . . . 69 LEU CA . 6796 1 330 . 1 1 69 69 LEU CB C 13 40.868 0.3 . 1 . . . . 69 LEU CB . 6796 1 331 . 1 1 69 69 LEU N N 15 119.391 0.2 . 1 . . . . 69 LEU N . 6796 1 332 . 1 1 70 70 THR H H 1 8.204 0.02 . 1 . . . . 70 THR HN . 6796 1 333 . 1 1 70 70 THR C C 13 177.140 0.2 . 1 . . . . 70 THR C . 6796 1 334 . 1 1 70 70 THR CA C 13 66.285 0.2 . 1 . . . . 70 THR CA . 6796 1 335 . 1 1 70 70 THR CB C 13 67.968 0.3 . 1 . . . . 70 THR CB . 6796 1 336 . 1 1 70 70 THR N N 15 112.177 0.2 . 1 . . . . 70 THR N . 6796 1 337 . 1 1 71 71 THR H H 1 7.869 0.02 . 1 . . . . 71 THR HN . 6796 1 338 . 1 1 71 71 THR C C 13 176.074 0.2 . 1 . . . . 71 THR C . 6796 1 339 . 1 1 71 71 THR CA C 13 66.845 0.2 . 1 . . . . 71 THR CA . 6796 1 340 . 1 1 71 71 THR CB C 13 68.028 0.3 . 1 . . . . 71 THR CB . 6796 1 341 . 1 1 71 71 THR N N 15 119.998 0.2 . 1 . . . . 71 THR N . 6796 1 342 . 1 1 72 72 VAL H H 1 8.187 0.02 . 1 . . . . 72 VAL HN . 6796 1 343 . 1 1 72 72 VAL C C 13 177.340 0.2 . 1 . . . . 72 VAL C . 6796 1 344 . 1 1 72 72 VAL CA C 13 66.550 0.2 . 1 . . . . 72 VAL CA . 6796 1 345 . 1 1 72 72 VAL CB C 13 30.767 0.3 . 1 . . . . 72 VAL CB . 6796 1 346 . 1 1 72 72 VAL N N 15 120.679 0.2 . 1 . . . . 72 VAL N . 6796 1 347 . 1 1 73 73 VAL H H 1 8.137 0.02 . 1 . . . . 73 VAL HN . 6796 1 348 . 1 1 73 73 VAL C C 13 177.356 0.2 . 1 . . . . 73 VAL C . 6796 1 349 . 1 1 73 73 VAL CA C 13 66.404 0.2 . 1 . . . . 73 VAL CA . 6796 1 350 . 1 1 73 73 VAL CB C 13 30.494 0.3 . 1 . . . . 73 VAL CB . 6796 1 351 . 1 1 73 73 VAL N N 15 117.744 0.2 . 1 . . . . 73 VAL N . 6796 1 352 . 1 1 74 74 SER H H 1 7.821 0.02 . 1 . . . . 74 SER HN . 6796 1 353 . 1 1 74 74 SER C C 13 175.813 0.2 . 1 . . . . 74 SER C . 6796 1 354 . 1 1 74 74 SER CA C 13 61.777 0.2 . 1 . . . . 74 SER CA . 6796 1 355 . 1 1 74 74 SER CB C 13 63.036 0.3 . 1 . . . . 74 SER CB . 6796 1 356 . 1 1 74 74 SER N N 15 114.638 0.2 . 1 . . . . 74 SER N . 6796 1 357 . 1 1 75 75 ILE H H 1 7.715 0.02 . 1 . . . . 75 ILE HN . 6796 1 358 . 1 1 75 75 ILE C C 13 177.344 0.2 . 1 . . . . 75 ILE C . 6796 1 359 . 1 1 75 75 ILE CA C 13 64.014 0.2 . 1 . . . . 75 ILE CA . 6796 1 360 . 1 1 75 75 ILE CB C 13 37.653 0.3 . 1 . . . . 75 ILE CB . 6796 1 361 . 1 1 75 75 ILE N N 15 120.684 0.2 . 1 . . . . 75 ILE N . 6796 1 362 . 1 1 76 76 ILE H H 1 7.703 0.02 . 1 . . . . 76 ILE HN . 6796 1 363 . 1 1 76 76 ILE C C 13 176.933 0.2 . 1 . . . . 76 ILE C . 6796 1 364 . 1 1 76 76 ILE CA C 13 63.943 0.2 . 1 . . . . 76 ILE CA . 6796 1 365 . 1 1 76 76 ILE CB C 13 37.215 0.3 . 1 . . . . 76 ILE CB . 6796 1 366 . 1 1 76 76 ILE N N 15 118.334 0.2 . 1 . . . . 76 ILE N . 6796 1 367 . 1 1 77 77 ILE H H 1 7.893 0.02 . 1 . . . . 77 ILE HN . 6796 1 368 . 1 1 77 77 ILE C C 13 177.280 0.2 . 1 . . . . 77 ILE C . 6796 1 369 . 1 1 77 77 ILE CA C 13 63.079 0.2 . 1 . . . . 77 ILE CA . 6796 1 370 . 1 1 77 77 ILE CB C 13 39.405 0.3 . 1 . . . . 77 ILE CB . 6796 1 371 . 1 1 77 77 ILE N N 15 117.156 0.2 . 1 . . . . 77 ILE N . 6796 1 372 . 1 1 78 78 PHE H H 1 7.724 0.02 . 1 . . . . 78 PHE HN . 6796 1 373 . 1 1 78 78 PHE C C 13 177.039 0.2 . 1 . . . . 78 PHE C . 6796 1 374 . 1 1 78 78 PHE CA C 13 58.714 0.2 . 1 . . . . 78 PHE CA . 6796 1 375 . 1 1 78 78 PHE CB C 13 38.263 0.3 . 1 . . . . 78 PHE CB . 6796 1 376 . 1 1 78 78 PHE N N 15 118.119 0.2 . 1 . . . . 78 PHE N . 6796 1 377 . 1 1 79 79 LYS H H 1 7.890 0.02 . 1 . . . . 79 LYS HN . 6796 1 378 . 1 1 79 79 LYS C C 13 177.141 0.2 . 1 . . . . 79 LYS C . 6796 1 379 . 1 1 79 79 LYS CA C 13 57.497 0.2 . 1 . . . . 79 LYS CA . 6796 1 380 . 1 1 79 79 LYS CB C 13 31.428 0.3 . 1 . . . . 79 LYS CB . 6796 1 381 . 1 1 79 79 LYS N N 15 119.193 0.2 . 1 . . . . 79 LYS N . 6796 1 382 . 1 1 80 80 GLU H H 1 8.033 0.02 . 1 . . . . 80 GLU HN . 6796 1 383 . 1 1 80 80 GLU C C 13 176.082 0.2 . 1 . . . . 80 GLU C . 6796 1 384 . 1 1 80 80 GLU CA C 13 56.013 0.2 . 1 . . . . 80 GLU CA . 6796 1 385 . 1 1 80 80 GLU CB C 13 28.550 0.3 . 1 . . . . 80 GLU CB . 6796 1 386 . 1 1 80 80 GLU N N 15 117.320 0.2 . 1 . . . . 80 GLU N . 6796 1 387 . 1 1 81 81 GLN H H 1 7.900 0.02 . 1 . . . . 81 GLN HN . 6796 1 388 . 1 1 81 81 GLN C C 13 175.517 0.2 . 1 . . . . 81 GLN C . 6796 1 389 . 1 1 81 81 GLN CA C 13 56.122 0.2 . 1 . . . . 81 GLN CA . 6796 1 390 . 1 1 81 81 GLN CB C 13 27.960 0.3 . 1 . . . . 81 GLN CB . 6796 1 391 . 1 1 81 81 GLN N N 15 117.407 0.2 . 1 . . . . 81 GLN N . 6796 1 392 . 1 1 82 82 ILE H H 1 7.659 0.02 . 1 . . . . 82 ILE HN . 6796 1 393 . 1 1 82 82 ILE C C 13 174.413 0.2 . 1 . . . . 82 ILE C . 6796 1 394 . 1 1 82 82 ILE CA C 13 60.374 0.2 . 1 . . . . 82 ILE CA . 6796 1 395 . 1 1 82 82 ILE CB C 13 37.794 0.3 . 1 . . . . 82 ILE CB . 6796 1 396 . 1 1 82 82 ILE N N 15 119.484 0.2 . 1 . . . . 82 ILE N . 6796 1 397 . 1 1 83 83 ASN H H 1 7.977 0.02 . 1 . . . . 83 ASN HN . 6796 1 398 . 1 1 83 83 ASN C C 13 175.639 0.2 . 1 . . . . 83 ASN C . 6796 1 399 . 1 1 83 83 ASN CA C 13 51.904 0.2 . 1 . . . . 83 ASN CA . 6796 1 400 . 1 1 83 83 ASN CB C 13 38.904 0.3 . 1 . . . . 83 ASN CB . 6796 1 401 . 1 1 83 83 ASN N N 15 122.636 0.2 . 1 . . . . 83 ASN N . 6796 1 402 . 1 1 84 84 LEU H H 1 8.606 0.02 . 1 . . . . 84 LEU HN . 6796 1 403 . 1 1 84 84 LEU C C 13 178.294 0.2 . 1 . . . . 84 LEU C . 6796 1 404 . 1 1 84 84 LEU CA C 13 57.668 0.2 . 1 . . . . 84 LEU CA . 6796 1 405 . 1 1 84 84 LEU CB C 13 41.122 0.3 . 1 . . . . 84 LEU CB . 6796 1 406 . 1 1 84 84 LEU N N 15 123.165 0.2 . 1 . . . . 84 LEU N . 6796 1 407 . 1 1 85 85 ILE H H 1 8.024 0.02 . 1 . . . . 85 ILE HN . 6796 1 408 . 1 1 85 85 ILE C C 13 178.550 0.2 . 1 . . . . 85 ILE C . 6796 1 409 . 1 1 85 85 ILE CA C 13 63.286 0.2 . 1 . . . . 85 ILE CA . 6796 1 410 . 1 1 85 85 ILE CB C 13 35.932 0.3 . 1 . . . . 85 ILE CB . 6796 1 411 . 1 1 85 85 ILE N N 15 117.864 0.2 . 1 . . . . 85 ILE N . 6796 1 412 . 1 1 86 86 THR H H 1 7.721 0.02 . 1 . . . . 86 THR HN . 6796 1 413 . 1 1 86 86 THR C C 13 176.210 0.2 . 1 . . . . 86 THR C . 6796 1 414 . 1 1 86 86 THR CA C 13 66.119 0.2 . 1 . . . . 86 THR CA . 6796 1 415 . 1 1 86 86 THR CB C 13 67.856 0.3 . 1 . . . . 86 THR CB . 6796 1 416 . 1 1 86 86 THR N N 15 119.065 0.2 . 1 . . . . 86 THR N . 6796 1 417 . 1 1 87 87 ILE H H 1 7.483 0.02 . 1 . . . . 87 ILE HN . 6796 1 418 . 1 1 87 87 ILE C C 13 177.276 0.2 . 1 . . . . 87 ILE C . 6796 1 419 . 1 1 87 87 ILE CA C 13 64.545 0.2 . 1 . . . . 87 ILE CA . 6796 1 420 . 1 1 87 87 ILE CB C 13 36.486 0.3 . 1 . . . . 87 ILE CB . 6796 1 421 . 1 1 87 87 ILE N N 15 119.956 0.2 . 1 . . . . 87 ILE N . 6796 1 422 . 1 1 88 88 VAL H H 1 8.171 0.02 . 1 . . . . 88 VAL HN . 6796 1 423 . 1 1 88 88 VAL C C 13 177.158 0.2 . 1 . . . . 88 VAL C . 6796 1 424 . 1 1 88 88 VAL CA C 13 66.823 0.2 . 1 . . . . 88 VAL CA . 6796 1 425 . 1 1 88 88 VAL CB C 13 30.635 0.3 . 1 . . . . 88 VAL CB . 6796 1 426 . 1 1 88 88 VAL N N 15 119.126 0.2 . 1 . . . . 88 VAL N . 6796 1 427 . 1 1 89 89 SER H H 1 8.006 0.02 . 1 . . . . 89 SER HN . 6796 1 428 . 1 1 89 89 SER C C 13 176.555 0.2 . 1 . . . . 89 SER C . 6796 1 429 . 1 1 89 89 SER CA C 13 62.193 0.2 . 1 . . . . 89 SER CA . 6796 1 430 . 1 1 89 89 SER N N 15 114.244 0.2 . 1 . . . . 89 SER N . 6796 1 431 . 1 1 90 90 ILE H H 1 7.709 0.02 . 1 . . . . 90 ILE HN . 6796 1 432 . 1 1 90 90 ILE C C 13 177.723 0.2 . 1 . . . . 90 ILE C . 6796 1 433 . 1 1 90 90 ILE CA C 13 64.228 0.2 . 1 . . . . 90 ILE CA . 6796 1 434 . 1 1 90 90 ILE CB C 13 36.716 0.3 . 1 . . . . 90 ILE CB . 6796 1 435 . 1 1 90 90 ILE N N 15 121.355 0.2 . 1 . . . . 90 ILE N . 6796 1 436 . 1 1 91 91 VAL H H 1 8.117 0.02 . 1 . . . . 91 VAL HN . 6796 1 437 . 1 1 91 91 VAL C C 13 177.604 0.2 . 1 . . . . 91 VAL C . 6796 1 438 . 1 1 91 91 VAL CA C 13 67.031 0.2 . 1 . . . . 91 VAL CA . 6796 1 439 . 1 1 91 91 VAL CB C 13 30.262 0.3 . 1 . . . . 91 VAL CB . 6796 1 440 . 1 1 91 91 VAL N N 15 120.481 0.2 . 1 . . . . 91 VAL N . 6796 1 441 . 1 1 92 92 LEU H H 1 8.238 0.02 . 1 . . . . 92 LEU HN . 6796 1 442 . 1 1 92 92 LEU C C 13 180.545 0.2 . 1 . . . . 92 LEU C . 6796 1 443 . 1 1 92 92 LEU CA C 13 57.828 0.2 . 1 . . . . 92 LEU CA . 6796 1 444 . 1 1 92 92 LEU CB C 13 40.034 0.3 . 1 . . . . 92 LEU CB . 6796 1 445 . 1 1 92 92 LEU N N 15 118.050 0.2 . 1 . . . . 92 LEU N . 6796 1 446 . 1 1 93 93 ILE H H 1 7.755 0.02 . 1 . . . . 93 ILE HN . 6796 1 447 . 1 1 93 93 ILE C C 13 178.785 0.2 . 1 . . . . 93 ILE C . 6796 1 448 . 1 1 93 93 ILE CA C 13 64.622 0.2 . 1 . . . . 93 ILE CA . 6796 1 449 . 1 1 93 93 ILE CB C 13 37.066 0.3 . 1 . . . . 93 ILE CB . 6796 1 450 . 1 1 93 93 ILE N N 15 121.840 0.2 . 1 . . . . 93 ILE N . 6796 1 451 . 1 1 94 94 ILE H H 1 7.969 0.02 . 1 . . . . 94 ILE HN . 6796 1 452 . 1 1 94 94 ILE C C 13 177.858 0.2 . 1 . . . . 94 ILE C . 6796 1 453 . 1 1 94 94 ILE CA C 13 65.022 0.2 . 1 . . . . 94 ILE CA . 6796 1 454 . 1 1 94 94 ILE CB C 13 36.653 0.3 . 1 . . . . 94 ILE CB . 6796 1 455 . 1 1 94 94 ILE N N 15 120.825 0.2 . 1 . . . . 94 ILE N . 6796 1 456 . 1 1 95 95 VAL H H 1 8.624 0.02 . 1 . . . . 95 VAL HN . 6796 1 457 . 1 1 95 95 VAL C C 13 178.403 0.2 . 1 . . . . 95 VAL C . 6796 1 458 . 1 1 95 95 VAL CA C 13 66.293 0.2 . 1 . . . . 95 VAL CA . 6796 1 459 . 1 1 95 95 VAL CB C 13 30.576 0.3 . 1 . . . . 95 VAL CB . 6796 1 460 . 1 1 95 95 VAL N N 15 118.531 0.2 . 1 . . . . 95 VAL N . 6796 1 461 . 1 1 96 96 GLY H H 1 7.957 0.02 . 1 . . . . 96 GLY HN . 6796 1 462 . 1 1 96 96 GLY C C 13 175.759 0.2 . 1 . . . . 96 GLY C . 6796 1 463 . 1 1 96 96 GLY CA C 13 46.857 0.2 . 1 . . . . 96 GLY CA . 6796 1 464 . 1 1 96 96 GLY N N 15 108.119 0.2 . 1 . . . . 96 GLY N . 6796 1 465 . 1 1 97 97 VAL H H 1 7.954 0.02 . 1 . . . . 97 VAL HN . 6796 1 466 . 1 1 97 97 VAL C C 13 178.634 0.2 . 1 . . . . 97 VAL C . 6796 1 467 . 1 1 97 97 VAL CA C 13 65.266 0.2 . 1 . . . . 97 VAL CA . 6796 1 468 . 1 1 97 97 VAL CB C 13 31.114 0.3 . 1 . . . . 97 VAL CB . 6796 1 469 . 1 1 97 97 VAL N N 15 121.522 0.2 . 1 . . . . 97 VAL N . 6796 1 470 . 1 1 98 98 VAL H H 1 8.235 0.02 . 1 . . . . 98 VAL HN . 6796 1 471 . 1 1 98 98 VAL C C 13 177.435 0.2 . 1 . . . . 98 VAL C . 6796 1 472 . 1 1 98 98 VAL CA C 13 65.661 0.2 . 1 . . . . 98 VAL CA . 6796 1 473 . 1 1 98 98 VAL CB C 13 30.891 0.3 . 1 . . . . 98 VAL CB . 6796 1 474 . 1 1 98 98 VAL N N 15 119.936 0.2 . 1 . . . . 98 VAL N . 6796 1 475 . 1 1 99 99 SER H H 1 8.339 0.02 . 1 . . . . 99 SER HN . 6796 1 476 . 1 1 99 99 SER C C 13 175.783 0.2 . 1 . . . . 99 SER C . 6796 1 477 . 1 1 99 99 SER CA C 13 61.173 0.2 . 1 . . . . 99 SER CA . 6796 1 478 . 1 1 99 99 SER CB C 13 62.635 0.3 . 1 . . . . 99 SER CB . 6796 1 479 . 1 1 99 99 SER N N 15 115.266 0.2 . 1 . . . . 99 SER N . 6796 1 480 . 1 1 100 100 LEU H H 1 7.795 0.02 . 1 . . . . 100 LEU HN . 6796 1 481 . 1 1 100 100 LEU C C 13 178.430 0.2 . 1 . . . . 100 LEU C . 6796 1 482 . 1 1 100 100 LEU CA C 13 56.725 0.2 . 1 . . . . 100 LEU CA . 6796 1 483 . 1 1 100 100 LEU CB C 13 41.447 0.3 . 1 . . . . 100 LEU CB . 6796 1 484 . 1 1 100 100 LEU N N 15 121.231 0.2 . 1 . . . . 100 LEU N . 6796 1 485 . 1 1 101 101 ASN H H 1 7.776 0.02 . 1 . . . . 101 ASN HN . 6796 1 486 . 1 1 101 101 ASN C C 13 175.852 0.2 . 1 . . . . 101 ASN C . 6796 1 487 . 1 1 101 101 ASN CA C 13 55.160 0.2 . 1 . . . . 101 ASN CA . 6796 1 488 . 1 1 101 101 ASN CB C 13 39.229 0.3 . 1 . . . . 101 ASN CB . 6796 1 489 . 1 1 101 101 ASN N N 15 116.275 0.2 . 1 . . . . 101 ASN N . 6796 1 490 . 1 1 102 102 ILE H H 1 7.769 0.02 . 1 . . . . 102 ILE HN . 6796 1 491 . 1 1 102 102 ILE C C 13 175.980 0.2 . 1 . . . . 102 ILE C . 6796 1 492 . 1 1 102 102 ILE CA C 13 62.599 0.2 . 1 . . . . 102 ILE CA . 6796 1 493 . 1 1 102 102 ILE CB C 13 37.466 0.3 . 1 . . . . 102 ILE CB . 6796 1 494 . 1 1 102 102 ILE N N 15 117.143 0.2 . 1 . . . . 102 ILE N . 6796 1 495 . 1 1 103 103 PHE H H 1 7.787 0.02 . 1 . . . . 103 PHE HN . 6796 1 496 . 1 1 103 103 PHE C C 13 176.714 0.2 . 1 . . . . 103 PHE C . 6796 1 497 . 1 1 103 103 PHE CA C 13 57.686 0.2 . 1 . . . . 103 PHE CA . 6796 1 498 . 1 1 103 103 PHE CB C 13 38.521 0.3 . 1 . . . . 103 PHE CB . 6796 1 499 . 1 1 103 103 PHE N N 15 117.052 0.2 . 1 . . . . 103 PHE N . 6796 1 500 . 1 1 104 104 GLY H H 1 7.728 0.02 . 1 . . . . 104 GLY HN . 6796 1 501 . 1 1 104 104 GLY C C 13 174.331 0.2 . 1 . . . . 104 GLY C . 6796 1 502 . 1 1 104 104 GLY CA C 13 45.418 0.2 . 1 . . . . 104 GLY CA . 6796 1 503 . 1 1 104 104 GLY N N 15 108.216 0.2 . 1 . . . . 104 GLY N . 6796 1 504 . 1 1 105 105 THR H H 1 7.817 0.02 . 1 . . . . 105 THR HN . 6796 1 505 . 1 1 105 105 THR C C 13 174.472 0.2 . 1 . . . . 105 THR C . 6796 1 506 . 1 1 105 105 THR CA C 13 61.308 0.2 . 1 . . . . 105 THR CA . 6796 1 507 . 1 1 105 105 THR CB C 13 69.310 0.3 . 1 . . . . 105 THR CB . 6796 1 508 . 1 1 105 105 THR N N 15 112.900 0.2 . 1 . . . . 105 THR N . 6796 1 509 . 1 1 106 106 SER H H 1 8.117 0.02 . 1 . . . . 106 SER HN . 6796 1 510 . 1 1 106 106 SER C C 13 173.586 0.2 . 1 . . . . 106 SER C . 6796 1 511 . 1 1 106 106 SER CA C 13 57.909 0.2 . 1 . . . . 106 SER CA . 6796 1 512 . 1 1 106 106 SER CB C 13 63.331 0.3 . 1 . . . . 106 SER CB . 6796 1 513 . 1 1 106 106 SER N N 15 118.503 0.2 . 1 . . . . 106 SER N . 6796 1 514 . 1 1 107 107 HIS H H 1 7.899 0.02 . 1 . . . . 107 HIS HN . 6796 1 515 . 1 1 107 107 HIS C C 13 178.822 0.2 . 1 . . . . 107 HIS C . 6796 1 516 . 1 1 107 107 HIS CA C 13 56.547 0.2 . 1 . . . . 107 HIS CA . 6796 1 517 . 1 1 107 107 HIS CB C 13 29.601 0.3 . 1 . . . . 107 HIS CB . 6796 1 518 . 1 1 107 107 HIS N N 15 125.610 0.2 . 1 . . . . 107 HIS N . 6796 1 stop_ save_