data_17914 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17914 _Entry.Title ; Integral membrane core domain of the mercury transporter MerF in lipid bilayer membranes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-03 _Entry.Accession_date 2011-09-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bibhuti Das . B. . 17914 2 Henry Nothnagel . J. . 17914 3 George Lu . J. . 17914 4 'Woo Sung' Son . . . 17914 5 'Sang Ho' Park . . . 17914 6 Ye Tian . B. . 17914 7 Francesca Marassi . M. . 17914 8 Stanley Opella . J. . 17914 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17914 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'lipid bilayers' . 17914 'membrane protein' . 17914 'mercury transporter' . 17914 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17914 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 17914 '15N chemical shifts' 55 17914 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 . . 2012-02-14 2011-09-03 update BMRB 'update entry citation' 17914 1 . . 2012-01-17 2011-09-03 original author 'original release' 17914 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WAZ . 17914 PDB 2H3O . 17914 PDB 2LJ2 'BMRB Entry Tracking System' 17914 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17914 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22217388 _Citation.Full_citation . _Citation.Title 'Structure determination of a membrane protein in proteoliposomes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 134 _Citation.Journal_issue 4 _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 2047 _Citation.Page_last 2056 _Citation.Year 2012 _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 Bibhuti Das . B. . 17914 1 2 Henry Nothnagel . J. . 17914 1 3 George Lu . J. . 17914 1 4 'Woo Sung' Son . . . 17914 1 5 Ye Tian . . . 17914 1 6 Francesca Marassi . M. . 17914 1 7 Stanley Opella . J. . 17914 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17914 _Assembly.ID 1 _Assembly.Name MerFt _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 MerFt 1 $MerFt A . yes native no no . . . 17914 1 2 ANI 2 $ANI B . yes native no no . . . 17914 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MerFt _Entity.Sf_category entity _Entity.Sf_framecode MerFt _Entity.Entry_ID 17914 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MerFt _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IGTTLVALSSFTPVLVILLG VVGLSALTGYLDYVLLPALA IFIGLTIYAIQRKRQADASS ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6281.516 _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 BMRB 19115 . MerF . . . . . 100.00 81 100.00 100.00 2.25e-30 . . . . 17914 1 2 no PDB 1WAZ . "Nmr Structure Determination Of The Bacterial Mercury Transporter, Merf, In Micelles" . . . . . 75.00 46 100.00 100.00 2.86e-20 . . . . 17914 1 3 no PDB 2H3O . "Structure Of Merft, A Membrane Protein With Two Trans- Membrane Helices" . . . . . 98.33 61 100.00 100.00 1.02e-29 . . . . 17914 1 4 no PDB 2LJ2 . "Integral Membrane Core Domain Of The Mercury Transporter Merf In Lipid Bilayer Membranes" . . . . . 100.00 60 100.00 100.00 2.25e-30 . . . . 17914 1 5 no PDB 2M67 . "Full-length Mercury Transporter Protein Merf In Lipid Bilayer Membranes" . . . . . 100.00 81 100.00 100.00 2.25e-30 . . . . 17914 1 6 no PDB 2MOZ . "Structure Of The Membrane Protein Merf, A Bacterial Mercury Transporter, Improved By The Inclusion Of Chemical Shift Anisotropy" . . . . . 100.00 81 100.00 100.00 2.25e-30 . . . . 17914 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 13 ILE . 17914 1 2 14 GLY . 17914 1 3 15 THR . 17914 1 4 16 THR . 17914 1 5 17 LEU . 17914 1 6 18 VAL . 17914 1 7 19 ALA . 17914 1 8 20 LEU . 17914 1 9 21 SER . 17914 1 10 22 SER . 17914 1 11 23 PHE . 17914 1 12 24 THR . 17914 1 13 25 PRO . 17914 1 14 26 VAL . 17914 1 15 27 LEU . 17914 1 16 28 VAL . 17914 1 17 29 ILE . 17914 1 18 30 LEU . 17914 1 19 31 LEU . 17914 1 20 32 GLY . 17914 1 21 33 VAL . 17914 1 22 34 VAL . 17914 1 23 35 GLY . 17914 1 24 36 LEU . 17914 1 25 37 SER . 17914 1 26 38 ALA . 17914 1 27 39 LEU . 17914 1 28 40 THR . 17914 1 29 41 GLY . 17914 1 30 42 TYR . 17914 1 31 43 LEU . 17914 1 32 44 ASP . 17914 1 33 45 TYR . 17914 1 34 46 VAL . 17914 1 35 47 LEU . 17914 1 36 48 LEU . 17914 1 37 49 PRO . 17914 1 38 50 ALA . 17914 1 39 51 LEU . 17914 1 40 52 ALA . 17914 1 41 53 ILE . 17914 1 42 54 PHE . 17914 1 43 55 ILE . 17914 1 44 56 GLY . 17914 1 45 57 LEU . 17914 1 46 58 THR . 17914 1 47 59 ILE . 17914 1 48 60 TYR . 17914 1 49 61 ALA . 17914 1 50 62 ILE . 17914 1 51 63 GLN . 17914 1 52 64 ARG . 17914 1 53 65 LYS . 17914 1 54 66 ARG . 17914 1 55 67 GLN . 17914 1 56 68 ALA . 17914 1 57 69 ASP . 17914 1 58 70 ALA . 17914 1 59 71 SER . 17914 1 60 72 SER . 17914 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 . ILE 1 1 17914 1 . GLY 2 2 17914 1 . THR 3 3 17914 1 . THR 4 4 17914 1 . LEU 5 5 17914 1 . VAL 6 6 17914 1 . ALA 7 7 17914 1 . LEU 8 8 17914 1 . SER 9 9 17914 1 . SER 10 10 17914 1 . PHE 11 11 17914 1 . THR 12 12 17914 1 . PRO 13 13 17914 1 . VAL 14 14 17914 1 . LEU 15 15 17914 1 . VAL 16 16 17914 1 . ILE 17 17 17914 1 . LEU 18 18 17914 1 . LEU 19 19 17914 1 . GLY 20 20 17914 1 . VAL 21 21 17914 1 . VAL 22 22 17914 1 . GLY 23 23 17914 1 . LEU 24 24 17914 1 . SER 25 25 17914 1 . ALA 26 26 17914 1 . LEU 27 27 17914 1 . THR 28 28 17914 1 . GLY 29 29 17914 1 . TYR 30 30 17914 1 . LEU 31 31 17914 1 . ASP 32 32 17914 1 . TYR 33 33 17914 1 . VAL 34 34 17914 1 . LEU 35 35 17914 1 . LEU 36 36 17914 1 . PRO 37 37 17914 1 . ALA 38 38 17914 1 . LEU 39 39 17914 1 . ALA 40 40 17914 1 . ILE 41 41 17914 1 . PHE 42 42 17914 1 . ILE 43 43 17914 1 . GLY 44 44 17914 1 . LEU 45 45 17914 1 . THR 46 46 17914 1 . ILE 47 47 17914 1 . TYR 48 48 17914 1 . ALA 49 49 17914 1 . ILE 50 50 17914 1 . GLN 51 51 17914 1 . ARG 52 52 17914 1 . LYS 53 53 17914 1 . ARG 54 54 17914 1 . GLN 55 55 17914 1 . ALA 56 56 17914 1 . ASP 57 57 17914 1 . ALA 58 58 17914 1 . SER 59 59 17914 1 . SER 60 60 17914 1 stop_ save_ save_ANI _Entity.Sf_category entity _Entity.Sf_framecode ANI _Entity.Entry_ID 17914 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ANI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ANI _Entity.Nonpolymer_comp_label $chem_comp_ANI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ANI . 17914 2 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 17914 _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 $MerFt . 582 plasmid . 'Morganella morganii' 'Morganella morganii' . . Bacteria . Morganella morganii . . . . . . . . . . . . . . . . MerF . . . . 17914 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 17914 _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 $MerFt . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C43 DE3 . . . . . . . . . . . . . . pET . . . . . . 17914 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANI _Chem_comp.Entry_ID 17914 _Chem_comp.ID ANI _Chem_comp.Provenance . _Chem_comp.Name 4-(trifluoromethyl)aniline _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ANI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ANI _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H6 F3 N' _Chem_comp.Formula_weight 161.124 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ELE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 7 17:13:12 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1C(F)(F)F)N SMILES 'OpenEye OEToolkits' 1.7.0 17914 ANI c1cc(ccc1C(F)(F)F)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17914 ANI FC(F)(F)c1ccc(N)cc1 SMILES ACDLabs 12.01 17914 ANI InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 InChI InChI 1.03 17914 ANI Nc1ccc(cc1)C(F)(F)F SMILES CACTVS 3.370 17914 ANI Nc1ccc(cc1)C(F)(F)F SMILES_CANONICAL CACTVS 3.370 17914 ANI ODGIMMLDVSWADK-UHFFFAOYSA-N InChIKey InChI 1.03 17914 ANI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' ACDLabs 12.01 17914 ANI 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17914 ANI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 36.339 . 19.208 . 37.808 . 3.902 0.000 0.001 1 . 17914 ANI C1 . C1 . . C . . N 0 . . . . yes no . . . . 36.000 . 18.237 . 38.690 . 2.505 -0.000 0.001 2 . 17914 ANI C2 . C2 . . C . . N 0 . . . . yes no . . . . 35.385 . 18.637 . 39.861 . 1.809 1.202 -0.001 3 . 17914 ANI C3 . C3 . . C . . N 0 . . . . yes no . . . . 35.057 . 17.724 . 40.823 . 0.428 1.199 -0.001 4 . 17914 ANI C4 . C4 . . C . . N 0 . . . . yes no . . . . 35.342 . 16.372 . 40.636 . -0.262 0.000 0.000 5 . 17914 ANI C5 . C5 . . C . . N 0 . . . . yes no . . . . 35.950 . 15.968 . 39.450 . 0.428 -1.199 0.002 6 . 17914 ANI C6 . C6 . . C . . N 0 . . . . yes no . . . . 36.275 . 16.888 . 38.489 . 1.809 -1.202 -0.003 7 . 17914 ANI C7 . C7 . . C . . N 0 . . . . no no . . . . 35.037 . 15.326 . 41.780 . -1.769 -0.000 0.000 8 . 17914 ANI F1 . F1 . . F . . N 0 . . . . no no . . . . 35.418 . 14.014 . 41.614 . -2.235 -0.001 -1.319 9 . 17914 ANI F2 . F2 . . F . . N 0 . . . . no no . . . . 35.650 . 15.727 . 42.894 . -2.235 -1.142 0.661 10 . 17914 ANI F3 . F3 . . F . . N 0 . . . . no no . . . . 33.733 . 15.316 . 42.082 . -2.235 1.143 0.659 11 . 17914 ANI HN1 . HN1 . . H . . N 0 . . . . no no . . . . 36.773 . 18.795 . 37.007 . 4.387 0.840 -0.000 12 . 17914 ANI HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 35.517 . 19.702 . 37.524 . 4.387 -0.840 0.006 13 . 17914 ANI H2 . H2 . . H . . N 0 . . . . no no . . . . 35.161 . 19.682 . 40.017 . 2.347 2.138 -0.001 14 . 17914 ANI H3 . H3 . . H . . N 0 . . . . no no . . . . 34.575 . 18.051 . 41.732 . -0.114 2.133 -0.002 15 . 17914 ANI H5 . H5 . . H . . N 0 . . . . no no . . . . 36.167 . 14.923 . 39.287 . -0.114 -2.133 0.002 16 . 17914 ANI H6 . H6 . . H . . N 0 . . . . no no . . . . 36.746 . 16.565 . 37.572 . 2.347 -2.138 -0.007 17 . 17914 ANI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C1 no N 1 . 17914 ANI 2 . SING N HN1 no N 2 . 17914 ANI 3 . SING N HN2 no N 3 . 17914 ANI 4 . DOUB C1 C2 yes N 4 . 17914 ANI 5 . SING C1 C6 yes N 5 . 17914 ANI 6 . SING C2 C3 yes N 6 . 17914 ANI 7 . SING C2 H2 no N 7 . 17914 ANI 8 . DOUB C3 C4 yes N 8 . 17914 ANI 9 . SING C3 H3 no N 9 . 17914 ANI 10 . SING C4 C5 yes N 10 . 17914 ANI 11 . SING C4 C7 no N 11 . 17914 ANI 12 . DOUB C5 C6 yes N 12 . 17914 ANI 13 . SING C5 H5 no N 13 . 17914 ANI 14 . SING C6 H6 no N 14 . 17914 ANI 15 . SING C7 F1 no N 15 . 17914 ANI 16 . SING C7 F2 no N 16 . 17914 ANI 17 . SING C7 F3 no N 17 . 17914 ANI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17914 _Sample.ID 1 _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 MerFt '[U-100% 13C; U-100% 15N]' . . 1 $MerFt . . 3.6 . . mg . . . . 17914 1 2 H2O 'natural abundance' . . . . . . 100.0 . . % . . . . 17914 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 17914 _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' 10 . mM 17914 1 pH 6.1 . pH 17914 1 pressure 1 . atm 17914 1 temperature 273 . K 17914 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17914 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17914 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17914 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17914 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17914 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17914 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17914 _Software.ID 3 _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' . . 17914 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17914 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17914 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 17914 _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 . 750 . . . 17914 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 17914 _Experiment_list.ID 1 _Experiment_list.Details 'Data were collected on a single sample. Experiments are described in related publication.' 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 'see publication' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17914 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 17914 _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 . . . . . . . . . 17914 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17914 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 17914 _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 'see publication' . . . 17914 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY C C 13 174.10 . . 1 . . . A 14 GLY C . 17914 1 2 . 1 1 2 2 GLY CA C 13 44.79 . . 1 . . . A 14 GLY CA . 17914 1 3 . 1 1 2 2 GLY N N 15 108.80 . . 1 . . . A 14 GLY N . 17914 1 4 . 1 1 3 3 THR C C 13 176.20 . . 1 . . . A 15 THR C . 17914 1 5 . 1 1 3 3 THR CA C 13 60.37 . . 1 . . . A 15 THR CA . 17914 1 6 . 1 1 3 3 THR N N 15 110.50 . . 1 . . . A 15 THR N . 17914 1 7 . 1 1 4 4 THR CA C 13 62.40 . . 1 . . . A 16 THR CA . 17914 1 8 . 1 1 4 4 THR N N 15 110.40 . . 1 . . . A 16 THR N . 17914 1 9 . 1 1 5 5 LEU C C 13 173.40 . . 1 . . . A 17 LEU C . 17914 1 10 . 1 1 5 5 LEU CA C 13 55.36 . . 1 . . . A 17 LEU CA . 17914 1 11 . 1 1 5 5 LEU N N 15 120.60 . . 1 . . . A 17 LEU N . 17914 1 12 . 1 1 6 6 VAL CA C 13 63.00 . . 1 . . . A 18 VAL CA . 17914 1 13 . 1 1 6 6 VAL N N 15 115.80 . . 1 . . . A 18 VAL N . 17914 1 14 . 1 1 7 7 ALA C C 13 172.50 . . 1 . . . A 19 ALA C . 17914 1 15 . 1 1 7 7 ALA CA C 13 52.91 . . 1 . . . A 19 ALA CA . 17914 1 16 . 1 1 7 7 ALA N N 15 124.10 . . 1 . . . A 19 ALA N . 17914 1 17 . 1 1 9 9 SER C C 13 176.90 . . 1 . . . A 21 SER C . 17914 1 18 . 1 1 9 9 SER CA C 13 58.73 . . 1 . . . A 21 SER CA . 17914 1 19 . 1 1 9 9 SER N N 15 113.00 . . 1 . . . A 21 SER N . 17914 1 20 . 1 1 10 10 SER C C 13 175.90 . . 1 . . . A 22 SER C . 17914 1 21 . 1 1 10 10 SER CA C 13 56.04 . . 1 . . . A 22 SER CA . 17914 1 22 . 1 1 10 10 SER N N 15 114.70 . . 1 . . . A 22 SER N . 17914 1 23 . 1 1 11 11 PHE C C 13 174.00 . . 1 . . . A 23 PHE C . 17914 1 24 . 1 1 11 11 PHE CA C 13 55.85 . . 1 . . . A 23 PHE CA . 17914 1 25 . 1 1 11 11 PHE N N 15 117.40 . . 1 . . . A 23 PHE N . 17914 1 26 . 1 1 12 12 THR C C 13 175.80 . . 1 . . . A 24 THR C . 17914 1 27 . 1 1 12 12 THR CA C 13 64.65 . . 1 . . . A 24 THR CA . 17914 1 28 . 1 1 12 12 THR N N 15 115.60 . . 1 . . . A 24 THR N . 17914 1 29 . 1 1 14 14 VAL C C 13 173.90 . . 1 . . . A 26 VAL C . 17914 1 30 . 1 1 14 14 VAL CA C 13 63.19 . . 1 . . . A 26 VAL CA . 17914 1 31 . 1 1 14 14 VAL N N 15 113.30 . . 1 . . . A 26 VAL N . 17914 1 32 . 1 1 15 15 LEU C C 13 174.40 . . 1 . . . A 27 LEU C . 17914 1 33 . 1 1 15 15 LEU CA C 13 55.68 . . 1 . . . A 27 LEU CA . 17914 1 34 . 1 1 15 15 LEU N N 15 118.90 . . 1 . . . A 27 LEU N . 17914 1 35 . 1 1 16 16 VAL C C 13 177.10 . . 1 . . . A 28 VAL C . 17914 1 36 . 1 1 16 16 VAL CA C 13 64.90 . . 1 . . . A 28 VAL CA . 17914 1 37 . 1 1 16 16 VAL N N 15 114.20 . . 1 . . . A 28 VAL N . 17914 1 38 . 1 1 17 17 ILE C C 13 173.90 . . 1 . . . A 29 ILE C . 17914 1 39 . 1 1 17 17 ILE CA C 13 63.30 . . 1 . . . A 29 ILE CA . 17914 1 40 . 1 1 17 17 ILE N N 15 118.40 . . 1 . . . A 29 ILE N . 17914 1 41 . 1 1 18 18 LEU C C 13 173.70 . . 1 . . . A 30 LEU C . 17914 1 42 . 1 1 18 18 LEU CA C 13 56.75 . . 1 . . . A 30 LEU CA . 17914 1 43 . 1 1 18 18 LEU N N 15 118.80 . . 1 . . . A 30 LEU N . 17914 1 44 . 1 1 19 19 LEU C C 13 173.50 . . 1 . . . A 31 LEU C . 17914 1 45 . 1 1 19 19 LEU CA C 13 54.58 . . 1 . . . A 31 LEU CA . 17914 1 46 . 1 1 19 19 LEU N N 15 118.60 . . 1 . . . A 31 LEU N . 17914 1 47 . 1 1 20 20 GLY C C 13 173.80 . . 1 . . . A 32 GLY C . 17914 1 48 . 1 1 20 20 GLY CA C 13 45.26 . . 1 . . . A 32 GLY CA . 17914 1 49 . 1 1 20 20 GLY N N 15 108.10 . . 1 . . . A 32 GLY N . 17914 1 50 . 1 1 21 21 VAL C C 13 175.40 . . 1 . . . A 33 VAL C . 17914 1 51 . 1 1 21 21 VAL CA C 13 65.00 . . 1 . . . A 33 VAL CA . 17914 1 52 . 1 1 21 21 VAL N N 15 121.10 . . 1 . . . A 33 VAL N . 17914 1 53 . 1 1 22 22 VAL C C 13 174.60 . . 1 . . . A 34 VAL C . 17914 1 54 . 1 1 22 22 VAL CA C 13 65.33 . . 1 . . . A 34 VAL CA . 17914 1 55 . 1 1 22 22 VAL N N 15 121.90 . . 1 . . . A 34 VAL N . 17914 1 56 . 1 1 23 23 GLY C C 13 173.80 . . 1 . . . A 35 GLY C . 17914 1 57 . 1 1 23 23 GLY CA C 13 45.26 . . 1 . . . A 35 GLY CA . 17914 1 58 . 1 1 23 23 GLY N N 15 108.00 . . 1 . . . A 35 GLY N . 17914 1 59 . 1 1 24 24 LEU C C 13 176.00 . . 1 . . . A 36 LEU C . 17914 1 60 . 1 1 24 24 LEU CA C 13 56.00 . . 1 . . . A 36 LEU CA . 17914 1 61 . 1 1 24 24 LEU N N 15 120.30 . . 1 . . . A 36 LEU N . 17914 1 62 . 1 1 25 25 SER C C 13 177.30 . . 1 . . . A 37 SER C . 17914 1 63 . 1 1 25 25 SER CA C 13 59.64 . . 1 . . . A 37 SER CA . 17914 1 64 . 1 1 25 25 SER N N 15 117.30 . . 1 . . . A 37 SER N . 17914 1 65 . 1 1 26 26 ALA C C 13 173.00 . . 1 . . . A 38 ALA C . 17914 1 66 . 1 1 26 26 ALA CA C 13 53.13 . . 1 . . . A 38 ALA CA . 17914 1 67 . 1 1 26 26 ALA N N 15 125.40 . . 1 . . . A 38 ALA N . 17914 1 68 . 1 1 27 27 LEU C C 13 178.10 . . 1 . . . A 39 LEU C . 17914 1 69 . 1 1 27 27 LEU CA C 13 55.30 . . 1 . . . A 39 LEU CA . 17914 1 70 . 1 1 27 27 LEU N N 15 117.40 . . 1 . . . A 39 LEU N . 17914 1 71 . 1 1 28 28 THR C C 13 173.10 . . 1 . . . A 40 THR C . 17914 1 72 . 1 1 28 28 THR CA C 13 59.70 . . 1 . . . A 40 THR CA . 17914 1 73 . 1 1 28 28 THR N N 15 103.80 . . 1 . . . A 40 THR N . 17914 1 74 . 1 1 29 29 GLY C C 13 172.60 . . 1 . . . A 41 GLY C . 17914 1 75 . 1 1 29 29 GLY CA C 13 45.46 . . 1 . . . A 41 GLY CA . 17914 1 76 . 1 1 29 29 GLY N N 15 109.80 . . 1 . . . A 41 GLY N . 17914 1 77 . 1 1 30 30 TYR C C 13 172.80 . . 1 . . . A 42 TYR C . 17914 1 78 . 1 1 30 30 TYR CA C 13 56.60 . . 1 . . . A 42 TYR CA . 17914 1 79 . 1 1 30 30 TYR N N 15 118.70 . . 1 . . . A 42 TYR N . 17914 1 80 . 1 1 31 31 LEU C C 13 173.60 . . 1 . . . A 43 LEU C . 17914 1 81 . 1 1 31 31 LEU CA C 13 55.75 . . 1 . . . A 43 LEU CA . 17914 1 82 . 1 1 31 31 LEU N N 15 120.90 . . 1 . . . A 43 LEU N . 17914 1 83 . 1 1 32 32 ASP C C 13 181.40 . . 1 . . . A 44 ASP C . 17914 1 84 . 1 1 32 32 ASP CA C 13 54.40 . . 1 . . . A 44 ASP CA . 17914 1 85 . 1 1 32 32 ASP N N 15 116.40 . . 1 . . . A 44 ASP N . 17914 1 86 . 1 1 33 33 TYR C C 13 174.10 . . 1 . . . A 45 TYR C . 17914 1 87 . 1 1 33 33 TYR CA C 13 55.80 . . 1 . . . A 45 TYR CA . 17914 1 88 . 1 1 33 33 TYR N N 15 116.90 . . 1 . . . A 45 TYR N . 17914 1 89 . 1 1 34 34 VAL C C 13 175.80 . . 1 . . . A 46 VAL C . 17914 1 90 . 1 1 34 34 VAL CA C 13 60.39 . . 1 . . . A 46 VAL CA . 17914 1 91 . 1 1 34 34 VAL N N 15 114.70 . . 1 . . . A 46 VAL N . 17914 1 92 . 1 1 35 35 LEU C C 13 175.80 . . 1 . . . A 47 LEU C . 17914 1 93 . 1 1 35 35 LEU CA C 13 56.35 . . 1 . . . A 47 LEU CA . 17914 1 94 . 1 1 35 35 LEU N N 15 120.20 . . 1 . . . A 47 LEU N . 17914 1 95 . 1 1 36 36 LEU C C 13 176.70 . . 1 . . . A 48 LEU C . 17914 1 96 . 1 1 36 36 LEU CA C 13 57.16 . . 1 . . . A 48 LEU CA . 17914 1 97 . 1 1 36 36 LEU N N 15 116.30 . . 1 . . . A 48 LEU N . 17914 1 98 . 1 1 38 38 ALA C C 13 181.30 . . 1 . . . A 50 ALA C . 17914 1 99 . 1 1 38 38 ALA CA C 13 54.67 . . 1 . . . A 50 ALA CA . 17914 1 100 . 1 1 38 38 ALA N N 15 116.40 . . 1 . . . A 50 ALA N . 17914 1 101 . 1 1 39 39 LEU C C 13 175.50 . . 1 . . . A 51 LEU C . 17914 1 102 . 1 1 39 39 LEU CA C 13 55.87 . . 1 . . . A 51 LEU CA . 17914 1 103 . 1 1 39 39 LEU N N 15 117.30 . . 1 . . . A 51 LEU N . 17914 1 104 . 1 1 40 40 ALA C C 13 174.30 . . 1 . . . A 52 ALA C . 17914 1 105 . 1 1 40 40 ALA CA C 13 53.86 . . 1 . . . A 52 ALA CA . 17914 1 106 . 1 1 40 40 ALA N N 15 120.30 . . 1 . . . A 52 ALA N . 17914 1 107 . 1 1 41 41 ILE C C 13 175.00 . . 1 . . . A 53 ILE C . 17914 1 108 . 1 1 41 41 ILE CA C 13 64.65 . . 1 . . . A 53 ILE CA . 17914 1 109 . 1 1 41 41 ILE N N 15 117.50 . . 1 . . . A 53 ILE N . 17914 1 110 . 1 1 42 42 PHE C C 13 178.70 . . 1 . . . A 54 PHE C . 17914 1 111 . 1 1 42 42 PHE CA C 13 59.80 . . 1 . . . A 54 PHE CA . 17914 1 112 . 1 1 42 42 PHE N N 15 119.10 . . 1 . . . A 54 PHE N . 17914 1 113 . 1 1 43 43 ILE C C 13 173.30 . . 1 . . . A 55 ILE C . 17914 1 114 . 1 1 43 43 ILE CA C 13 63.46 . . 1 . . . A 55 ILE CA . 17914 1 115 . 1 1 43 43 ILE N N 15 120.90 . . 1 . . . A 55 ILE N . 17914 1 116 . 1 1 44 44 GLY C C 13 172.70 . . 1 . . . A 56 GLY C . 17914 1 117 . 1 1 44 44 GLY CA C 13 45.90 . . 1 . . . A 56 GLY CA . 17914 1 118 . 1 1 44 44 GLY N N 15 109.20 . . 1 . . . A 56 GLY N . 17914 1 119 . 1 1 45 45 LEU C C 13 176.00 . . 1 . . . A 57 LEU C . 17914 1 120 . 1 1 45 45 LEU CA C 13 56.22 . . 1 . . . A 57 LEU CA . 17914 1 121 . 1 1 45 45 LEU N N 15 120.10 . . 1 . . . A 57 LEU N . 17914 1 122 . 1 1 46 46 THR C C 13 175.00 . . 1 . . . A 58 THR C . 17914 1 123 . 1 1 46 46 THR CA C 13 64.61 . . 1 . . . A 58 THR CA . 17914 1 124 . 1 1 46 46 THR N N 15 116.70 . . 1 . . . A 58 THR N . 17914 1 125 . 1 1 47 47 ILE C C 13 175.30 . . 1 . . . A 59 ILE C . 17914 1 126 . 1 1 47 47 ILE CA C 13 65.20 . . 1 . . . A 59 ILE CA . 17914 1 127 . 1 1 47 47 ILE N N 15 120.50 . . 1 . . . A 59 ILE N . 17914 1 128 . 1 1 48 48 TYR C C 13 175.20 . . 1 . . . A 60 TYR C . 17914 1 129 . 1 1 48 48 TYR CA C 13 59.30 . . 1 . . . A 60 TYR CA . 17914 1 130 . 1 1 48 48 TYR N N 15 120.10 . . 1 . . . A 60 TYR N . 17914 1 131 . 1 1 49 49 ALA C C 13 177.50 . . 1 . . . A 61 ALA C . 17914 1 132 . 1 1 49 49 ALA CA C 13 53.22 . . 1 . . . A 61 ALA CA . 17914 1 133 . 1 1 49 49 ALA N N 15 122.50 . . 1 . . . A 61 ALA N . 17914 1 134 . 1 1 50 50 ILE C C 13 173.50 . . 1 . . . A 62 ILE C . 17914 1 135 . 1 1 50 50 ILE CA C 13 64.11 . . 1 . . . A 62 ILE CA . 17914 1 136 . 1 1 50 50 ILE N N 15 118.50 . . 1 . . . A 62 ILE N . 17914 1 137 . 1 1 51 51 GLN C C 13 176.10 . . 1 . . . A 63 GLN C . 17914 1 138 . 1 1 51 51 GLN CA C 13 56.50 . . 1 . . . A 63 GLN CA . 17914 1 139 . 1 1 51 51 GLN N N 15 119.70 . . 1 . . . A 63 GLN N . 17914 1 140 . 1 1 52 52 ARG C C 13 176.20 . . 1 . . . A 64 ARG C . 17914 1 141 . 1 1 52 52 ARG CA C 13 56.84 . . 1 . . . A 64 ARG CA . 17914 1 142 . 1 1 52 52 ARG N N 15 118.90 . . 1 . . . A 64 ARG N . 17914 1 143 . 1 1 53 53 LYS C C 13 176.10 . . 1 . . . A 65 LYS C . 17914 1 144 . 1 1 53 53 LYS CA C 13 56.10 . . 1 . . . A 65 LYS CA . 17914 1 145 . 1 1 53 53 LYS N N 15 120.20 . . 1 . . . A 65 LYS N . 17914 1 146 . 1 1 54 54 ARG C C 13 173.60 . . 1 . . . A 66 ARG C . 17914 1 147 . 1 1 54 54 ARG CA C 13 57.50 . . 1 . . . A 66 ARG CA . 17914 1 148 . 1 1 54 54 ARG N N 15 118.50 . . 1 . . . A 66 ARG N . 17914 1 149 . 1 1 55 55 GLN C C 13 177.50 . . 1 . . . A 67 GLN C . 17914 1 150 . 1 1 55 55 GLN CA C 13 55.60 . . 1 . . . A 67 GLN CA . 17914 1 151 . 1 1 55 55 GLN N N 15 117.90 . . 1 . . . A 67 GLN N . 17914 1 152 . 1 1 56 56 ALA C C 13 51.63 . . 1 . . . A 68 ALA C . 17914 1 153 . 1 1 56 56 ALA CA C 13 123.90 . . 1 . . . A 68 ALA CA . 17914 1 154 . 1 1 57 57 ASP C C 13 53.96 . . 1 . . . A 69 ASP C . 17914 1 155 . 1 1 57 57 ASP CA C 13 118.90 . . 1 . . . A 69 ASP CA . 17914 1 156 . 1 1 57 57 ASP N N 15 105.00 . . 1 . . . A 69 ASP N . 17914 1 157 . 1 1 58 58 ALA C C 13 175.60 . . 1 . . . A 70 ALA C . 17914 1 158 . 1 1 58 58 ALA CA C 13 50.60 . . 1 . . . A 70 ALA CA . 17914 1 159 . 1 1 58 58 ALA N N 15 125.50 . . 1 . . . A 70 ALA N . 17914 1 160 . 1 1 59 59 SER C C 13 175.90 . . 1 . . . A 71 SER C . 17914 1 161 . 1 1 59 59 SER CA C 13 56.17 . . 1 . . . A 71 SER CA . 17914 1 162 . 1 1 59 59 SER N N 15 113.80 . . 1 . . . A 71 SER N . 17914 1 163 . 1 1 60 60 SER C C 13 176.30 . . 1 . . . A 72 SER C . 17914 1 164 . 1 1 60 60 SER CA C 13 50.34 . . 1 . . . A 72 SER CA . 17914 1 165 . 1 1 60 60 SER N N 15 127.90 . . 1 . . . A 72 SER N . 17914 1 stop_ save_