data_19115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19115 _Entry.Title ; Full-length mercury transporter protein MerF in lipid bilayer membranes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-27 _Entry.Accession_date 2013-03-27 _Entry.Last_release_date 2013-07-01 _Entry.Original_release_date 2013-07-01 _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 George Lu . J. . 19115 2 Ye Tian . . . 19115 3 Nemil Vora . . . 19115 4 Francesca Marassi . M. . 19115 5 Stanley Opella . J. . 19115 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' . 19115 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'integral membrane protein' . 19115 'lipid bilayer' . 19115 'mercury transporter' . 19115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 19115 '15N chemical shifts' 58 19115 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 1 . . 2013-07-01 2013-03-27 original author . 19115 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WAZ 'Truncated core domain of the same protein in detergent micelle' 19115 PDB 2H3O 'Truncated core domain of the same protein in magnetically aligned bicelle' 19115 PDB 2LJ2 'Truncated core domain of the same protein in proteoliposome' 19115 PDB 2M67 'BMRB Entry Tracking System' 19115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19115 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23763519 _Citation.Full_citation . _Citation.Title 'The Structure of the Mercury Transporter MerF in Phospholipid Bilayers: A Large Conformational Rearrangement Results from N-Terminal Truncation' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 135 _Citation.Journal_issue 25 _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 9299 _Citation.Page_last 9302 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 George Lu . J. . 19115 1 2 Ye Tian . . . 19115 1 3 Nemil Vora . . . 19115 1 4 Francesca Marassi . M. . 19115 1 5 Stanley Opella . J. . 19115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19115 _Assembly.ID 1 _Assembly.Name MerF _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 MerF 1 $MerF A . yes native no no . . . 19115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MerF _Entity.Sf_category entity _Entity.Sf_framecode MerF _Entity.Entry_ID 19115 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MerF _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 ; MKDPKTLLRVSIIGTTLVAL SSFTPVLVILLGVVGLSALT GYLDYVLLPALAIFIGLTIY AIQRKRQADASSTPKFNGVK K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 2,K 3,D 4,P .... 79,V 80,K 81,K ; _Entity.Polymer_author_seq_details 'Residue 81 Z is homoserine resulting from cyanogen bromide cleavage' _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 81 _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 8670.492 _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 17914 . MerFt . . . . . 74.07 60 100.00 100.00 3.04e-30 . . . . 19115 1 2 no PDB 1WAZ . "Nmr Structure Determination Of The Bacterial Mercury Transporter, Merf, In Micelles" . . . . . 55.56 46 100.00 100.00 4.51e-20 . . . . 19115 1 3 no PDB 2H3O . "Structure Of Merft, A Membrane Protein With Two Trans- Membrane Helices" . . . . . 74.07 61 98.33 100.00 9.49e-30 . . . . 19115 1 4 no PDB 2LJ2 . "Integral Membrane Core Domain Of The Mercury Transporter Merf In Lipid Bilayer Membranes" . . . . . 74.07 60 100.00 100.00 3.04e-30 . . . . 19115 1 5 no PDB 2M67 . "Full-length Mercury Transporter Protein Merf In Lipid Bilayer Membranes" . . . . . 100.00 81 100.00 100.00 5.26e-47 . . . . 19115 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 5.26e-47 . . . . 19115 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19115 1 2 2 LYS . 19115 1 3 3 ASP . 19115 1 4 4 PRO . 19115 1 5 5 LYS . 19115 1 6 6 THR . 19115 1 7 7 LEU . 19115 1 8 8 LEU . 19115 1 9 9 ARG . 19115 1 10 10 VAL . 19115 1 11 11 SER . 19115 1 12 12 ILE . 19115 1 13 13 ILE . 19115 1 14 14 GLY . 19115 1 15 15 THR . 19115 1 16 16 THR . 19115 1 17 17 LEU . 19115 1 18 18 VAL . 19115 1 19 19 ALA . 19115 1 20 20 LEU . 19115 1 21 21 SER . 19115 1 22 22 SER . 19115 1 23 23 PHE . 19115 1 24 24 THR . 19115 1 25 25 PRO . 19115 1 26 26 VAL . 19115 1 27 27 LEU . 19115 1 28 28 VAL . 19115 1 29 29 ILE . 19115 1 30 30 LEU . 19115 1 31 31 LEU . 19115 1 32 32 GLY . 19115 1 33 33 VAL . 19115 1 34 34 VAL . 19115 1 35 35 GLY . 19115 1 36 36 LEU . 19115 1 37 37 SER . 19115 1 38 38 ALA . 19115 1 39 39 LEU . 19115 1 40 40 THR . 19115 1 41 41 GLY . 19115 1 42 42 TYR . 19115 1 43 43 LEU . 19115 1 44 44 ASP . 19115 1 45 45 TYR . 19115 1 46 46 VAL . 19115 1 47 47 LEU . 19115 1 48 48 LEU . 19115 1 49 49 PRO . 19115 1 50 50 ALA . 19115 1 51 51 LEU . 19115 1 52 52 ALA . 19115 1 53 53 ILE . 19115 1 54 54 PHE . 19115 1 55 55 ILE . 19115 1 56 56 GLY . 19115 1 57 57 LEU . 19115 1 58 58 THR . 19115 1 59 59 ILE . 19115 1 60 60 TYR . 19115 1 61 61 ALA . 19115 1 62 62 ILE . 19115 1 63 63 GLN . 19115 1 64 64 ARG . 19115 1 65 65 LYS . 19115 1 66 66 ARG . 19115 1 67 67 GLN . 19115 1 68 68 ALA . 19115 1 69 69 ASP . 19115 1 70 70 ALA . 19115 1 71 71 SER . 19115 1 72 72 SER . 19115 1 73 73 THR . 19115 1 74 74 PRO . 19115 1 75 75 LYS . 19115 1 76 76 PHE . 19115 1 77 77 ASN . 19115 1 78 78 GLY . 19115 1 79 79 VAL . 19115 1 80 80 LYS . 19115 1 81 81 LYS . 19115 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 19115 1 . LYS 2 2 19115 1 . ASP 3 3 19115 1 . PRO 4 4 19115 1 . LYS 5 5 19115 1 . THR 6 6 19115 1 . LEU 7 7 19115 1 . LEU 8 8 19115 1 . ARG 9 9 19115 1 . VAL 10 10 19115 1 . SER 11 11 19115 1 . ILE 12 12 19115 1 . ILE 13 13 19115 1 . GLY 14 14 19115 1 . THR 15 15 19115 1 . THR 16 16 19115 1 . LEU 17 17 19115 1 . VAL 18 18 19115 1 . ALA 19 19 19115 1 . LEU 20 20 19115 1 . SER 21 21 19115 1 . SER 22 22 19115 1 . PHE 23 23 19115 1 . THR 24 24 19115 1 . PRO 25 25 19115 1 . VAL 26 26 19115 1 . LEU 27 27 19115 1 . VAL 28 28 19115 1 . ILE 29 29 19115 1 . LEU 30 30 19115 1 . LEU 31 31 19115 1 . GLY 32 32 19115 1 . VAL 33 33 19115 1 . VAL 34 34 19115 1 . GLY 35 35 19115 1 . LEU 36 36 19115 1 . SER 37 37 19115 1 . ALA 38 38 19115 1 . LEU 39 39 19115 1 . THR 40 40 19115 1 . GLY 41 41 19115 1 . TYR 42 42 19115 1 . LEU 43 43 19115 1 . ASP 44 44 19115 1 . TYR 45 45 19115 1 . VAL 46 46 19115 1 . LEU 47 47 19115 1 . LEU 48 48 19115 1 . PRO 49 49 19115 1 . ALA 50 50 19115 1 . LEU 51 51 19115 1 . ALA 52 52 19115 1 . ILE 53 53 19115 1 . PHE 54 54 19115 1 . ILE 55 55 19115 1 . GLY 56 56 19115 1 . LEU 57 57 19115 1 . THR 58 58 19115 1 . ILE 59 59 19115 1 . TYR 60 60 19115 1 . ALA 61 61 19115 1 . ILE 62 62 19115 1 . GLN 63 63 19115 1 . ARG 64 64 19115 1 . LYS 65 65 19115 1 . ARG 66 66 19115 1 . GLN 67 67 19115 1 . ALA 68 68 19115 1 . ASP 69 69 19115 1 . ALA 70 70 19115 1 . SER 71 71 19115 1 . SER 72 72 19115 1 . THR 73 73 19115 1 . PRO 74 74 19115 1 . LYS 75 75 19115 1 . PHE 76 76 19115 1 . ASN 77 77 19115 1 . GLY 78 78 19115 1 . VAL 79 79 19115 1 . LYS 80 80 19115 1 . LYS 81 81 19115 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 19115 _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 $MerF . 582 organism . 'Morganella morganii' Enterobacteria . . Bacteria . Morganella morganii . . . . . . . . . . . . . . . . MerF . . . . 19115 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 19115 _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 $MerF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41 DE3 . . . . . . . . . . . . . . pET31b+ . . . . . . 19115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19115 _Sample.ID 1 _Sample.Type liposome _Sample.Sub_type . _Sample.Details '20mM MES, pH 6.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 MerF '[U-99% 13C; U-99% 15N]' . . 1 $MerF . . . 2.0 3.0 mg . . . . 19115 1 2 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . . 10.0 15.0 mg . . . . 19115 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 19115 1 4 H2O 'natural abundance' . . . . . . 100 . . % . . . . 19115 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 19115 _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 6.0 . pH 19115 1 temperature 273 . K 19115 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 19115 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19115 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 19115 _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 . 700 . . . 19115 1 2 spectrometer_2 Varian DD2 . 800 . . . 19115 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 19115 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19115 1 2 '2D NC correlation' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19115 1 3 '3D HnNCa SLF' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19115 1 4 '3D HnNCo SLF' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19115 1 5 '3D HcCxCx SLF' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19115 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 19115 _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 Adamantane 'methyl carbon' . . . . ppm 38.48 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19115 1 N 15 'ammonium sulfate' nitrogen . . . . ppm 26.8 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 19115 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 19115 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DARR' . . . 19115 1 2 '2D NC correlation' . . . 19115 1 3 '3D HnNCa SLF' . . . 19115 1 4 '3D HnNCo SLF' . . . 19115 1 5 '3D HcCxCx SLF' . . . 19115 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 5 5 LYS C C 13 176.70 0.000 . . . . . A 5 LYS C . 19115 1 2 . 1 1 5 5 LYS CA C 13 58.78 0.000 . . . . . A 5 LYS CA . 19115 1 3 . 1 1 5 5 LYS N N 15 120.90 0.000 . . . . . A 5 LYS N . 19115 1 4 . 1 1 6 6 THR C C 13 173.63 0.000 . . . . . A 6 THR C . 19115 1 5 . 1 1 6 6 THR CA C 13 65.62 0.000 . . . . . A 6 THR CA . 19115 1 6 . 1 1 6 6 THR N N 15 121.66 0.000 . . . . . A 6 THR N . 19115 1 7 . 1 1 7 7 LEU C C 13 176.32 0.000 . . . . . A 7 LEU C . 19115 1 8 . 1 1 7 7 LEU CA C 13 56.09 0.000 . . . . . A 7 LEU CA . 19115 1 9 . 1 1 7 7 LEU N N 15 124.02 0.000 . . . . . A 7 LEU N . 19115 1 10 . 1 1 8 8 LEU C C 13 175.82 0.000 . . . . . A 8 LEU C . 19115 1 11 . 1 1 8 8 LEU CA C 13 56.18 0.000 . . . . . A 8 LEU CA . 19115 1 12 . 1 1 8 8 LEU N N 15 122.08 0.000 . . . . . A 8 LEU N . 19115 1 13 . 1 1 9 9 ARG C C 13 176.26 0.000 . . . . . A 9 ARG C . 19115 1 14 . 1 1 9 9 ARG CA C 13 56.59 0.000 . . . . . A 9 ARG CA . 19115 1 15 . 1 1 9 9 ARG N N 15 120.75 0.000 . . . . . A 9 ARG N . 19115 1 16 . 1 1 10 10 VAL C C 13 175.99 0.000 . . . . . A 10 VAL C . 19115 1 17 . 1 1 10 10 VAL CA C 13 64.09 0.000 . . . . . A 10 VAL CA . 19115 1 18 . 1 1 10 10 VAL N N 15 119.30 0.000 . . . . . A 10 VAL N . 19115 1 19 . 1 1 11 11 SER C C 13 174.79 0.000 . . . . . A 11 SER C . 19115 1 20 . 1 1 11 11 SER CA C 13 61.55 0.000 . . . . . A 11 SER CA . 19115 1 21 . 1 1 11 11 SER N N 15 120.48 0.000 . . . . . A 11 SER N . 19115 1 22 . 1 1 12 12 ILE C C 13 176.98 0.000 . . . . . A 12 ILE C . 19115 1 23 . 1 1 12 12 ILE CA C 13 63.85 0.000 . . . . . A 12 ILE CA . 19115 1 24 . 1 1 12 12 ILE N N 15 125.38 0.000 . . . . . A 12 ILE N . 19115 1 25 . 1 1 13 13 ILE C C 13 175.22 0.000 . . . . . A 13 ILE C . 19115 1 26 . 1 1 13 13 ILE CA C 13 63.91 0.000 . . . . . A 13 ILE CA . 19115 1 27 . 1 1 13 13 ILE N N 15 122.45 0.000 . . . . . A 13 ILE N . 19115 1 28 . 1 1 15 15 THR C C 13 174.67 0.000 . . . . . A 15 THR C . 19115 1 29 . 1 1 15 15 THR CA C 13 66.15 0.000 . . . . . A 15 THR CA . 19115 1 30 . 1 1 15 15 THR N N 15 120.57 0.000 . . . . . A 15 THR N . 19115 1 31 . 1 1 16 16 THR C C 13 173.33 0.000 . . . . . A 16 THR C . 19115 1 32 . 1 1 16 16 THR CA C 13 65.95 0.000 . . . . . A 16 THR CA . 19115 1 33 . 1 1 16 16 THR N N 15 120.30 0.000 . . . . . A 16 THR N . 19115 1 34 . 1 1 17 17 LEU C C 13 175.94 0.000 . . . . . A 17 LEU C . 19115 1 35 . 1 1 17 17 LEU CA C 13 56.29 0.000 . . . . . A 17 LEU CA . 19115 1 36 . 1 1 17 17 LEU N N 15 123.25 0.000 . . . . . A 17 LEU N . 19115 1 37 . 1 1 18 18 VAL C C 13 176.24 0.000 . . . . . A 18 VAL C . 19115 1 38 . 1 1 18 18 VAL CA C 13 64.84 0.000 . . . . . A 18 VAL CA . 19115 1 39 . 1 1 18 18 VAL N N 15 120.68 0.000 . . . . . A 18 VAL N . 19115 1 40 . 1 1 19 19 ALA C C 13 177.01 0.000 . . . . . A 19 ALA C . 19115 1 41 . 1 1 19 19 ALA CA C 13 53.88 0.000 . . . . . A 19 ALA CA . 19115 1 42 . 1 1 19 19 ALA N N 15 120.35 0.000 . . . . . A 19 ALA N . 19115 1 43 . 1 1 20 20 LEU C C 13 177.09 0.000 . . . . . A 20 LEU C . 19115 1 44 . 1 1 20 20 LEU CA C 13 55.89 0.000 . . . . . A 20 LEU CA . 19115 1 45 . 1 1 20 20 LEU N N 15 119.22 0.000 . . . . . A 20 LEU N . 19115 1 46 . 1 1 21 21 SER C C 13 172.15 0.000 . . . . . A 21 SER C . 19115 1 47 . 1 1 21 21 SER CA C 13 57.96 0.000 . . . . . A 21 SER CA . 19115 1 48 . 1 1 21 21 SER N N 15 116.93 0.000 . . . . . A 21 SER N . 19115 1 49 . 1 1 22 22 SER C C 13 172.44 0.000 . . . . . A 22 SER C . 19115 1 50 . 1 1 22 22 SER CA C 13 59.27 0.000 . . . . . A 22 SER CA . 19115 1 51 . 1 1 22 22 SER N N 15 121.91 0.000 . . . . . A 22 SER N . 19115 1 52 . 1 1 23 23 PHE C C 13 175.11 0.000 . . . . . A 23 PHE C . 19115 1 53 . 1 1 23 23 PHE CA C 13 56.22 0.000 . . . . . A 23 PHE CA . 19115 1 54 . 1 1 23 23 PHE N N 15 120.76 0.000 . . . . . A 23 PHE N . 19115 1 55 . 1 1 24 24 THR C C 13 174.14 0.000 . . . . . A 24 THR C . 19115 1 56 . 1 1 24 24 THR CA C 13 63.38 0.000 . . . . . A 24 THR CA . 19115 1 57 . 1 1 24 24 THR N N 15 119.53 0.000 . . . . . A 24 THR N . 19115 1 58 . 1 1 26 26 VAL C C 13 175.44 0.000 . . . . . A 26 VAL C . 19115 1 59 . 1 1 26 26 VAL CA C 13 65.46 0.000 . . . . . A 26 VAL CA . 19115 1 60 . 1 1 26 26 VAL N N 15 120.73 0.000 . . . . . A 26 VAL N . 19115 1 61 . 1 1 27 27 LEU C C 13 177.36 0.000 . . . . . A 27 LEU C . 19115 1 62 . 1 1 27 27 LEU CA C 13 56.18 0.000 . . . . . A 27 LEU CA . 19115 1 63 . 1 1 27 27 LEU N N 15 120.38 0.000 . . . . . A 27 LEU N . 19115 1 64 . 1 1 28 28 VAL C C 13 174.36 0.000 . . . . . A 28 VAL C . 19115 1 65 . 1 1 28 28 VAL CA C 13 66.37 0.000 . . . . . A 28 VAL CA . 19115 1 66 . 1 1 28 28 VAL N N 15 120.42 0.000 . . . . . A 28 VAL N . 19115 1 67 . 1 1 29 29 ILE C C 13 176.32 0.000 . . . . . A 29 ILE C . 19115 1 68 . 1 1 29 29 ILE CA C 13 63.70 0.000 . . . . . A 29 ILE CA . 19115 1 69 . 1 1 29 29 ILE N N 15 121.96 0.000 . . . . . A 29 ILE N . 19115 1 70 . 1 1 30 30 LEU C C 13 175.82 0.000 . . . . . A 30 LEU C . 19115 1 71 . 1 1 30 30 LEU CA C 13 56.79 0.000 . . . . . A 30 LEU CA . 19115 1 72 . 1 1 30 30 LEU N N 15 122.40 0.000 . . . . . A 30 LEU N . 19115 1 73 . 1 1 31 31 LEU C C 13 177.53 0.000 . . . . . A 31 LEU C . 19115 1 74 . 1 1 31 31 LEU CA C 13 56.70 0.000 . . . . . A 31 LEU CA . 19115 1 75 . 1 1 31 31 LEU N N 15 118.64 0.000 . . . . . A 31 LEU N . 19115 1 76 . 1 1 33 33 VAL C C 13 174.23 0.000 . . . . . A 33 VAL C . 19115 1 77 . 1 1 33 33 VAL CA C 13 65.95 0.000 . . . . . A 33 VAL CA . 19115 1 78 . 1 1 33 33 VAL N N 15 123.00 0.000 . . . . . A 33 VAL N . 19115 1 79 . 1 1 34 34 VAL C C 13 176.16 0.000 . . . . . A 34 VAL C . 19115 1 80 . 1 1 34 34 VAL CA C 13 65.16 0.000 . . . . . A 34 VAL CA . 19115 1 81 . 1 1 34 34 VAL N N 15 123.38 0.000 . . . . . A 34 VAL N . 19115 1 82 . 1 1 36 36 LEU C C 13 177.20 0.000 . . . . . A 36 LEU C . 19115 1 83 . 1 1 36 36 LEU CA C 13 55.89 0.000 . . . . . A 36 LEU CA . 19115 1 84 . 1 1 36 36 LEU N N 15 121.01 0.000 . . . . . A 36 LEU N . 19115 1 85 . 1 1 37 37 SER C C 13 174.23 0.000 . . . . . A 37 SER C . 19115 1 86 . 1 1 37 37 SER CA C 13 59.90 0.000 . . . . . A 37 SER CA . 19115 1 87 . 1 1 37 37 SER N N 15 119.22 0.000 . . . . . A 37 SER N . 19115 1 88 . 1 1 38 38 ALA C C 13 178.02 0.000 . . . . . A 38 ALA C . 19115 1 89 . 1 1 38 38 ALA CA C 13 53.06 0.000 . . . . . A 38 ALA CA . 19115 1 90 . 1 1 38 38 ALA N N 15 125.19 0.000 . . . . . A 38 ALA N . 19115 1 91 . 1 1 39 39 LEU C C 13 174.84 0.000 . . . . . A 39 LEU C . 19115 1 92 . 1 1 39 39 LEU CA C 13 55.15 0.000 . . . . . A 39 LEU CA . 19115 1 93 . 1 1 39 39 LEU N N 15 118.06 0.000 . . . . . A 39 LEU N . 19115 1 94 . 1 1 40 40 THR C C 13 171.37 0.000 . . . . . A 40 THR C . 19115 1 95 . 1 1 40 40 THR CA C 13 59.98 0.000 . . . . . A 40 THR CA . 19115 1 96 . 1 1 40 40 THR N N 15 104.52 0.000 . . . . . A 40 THR N . 19115 1 97 . 1 1 42 42 TYR C C 13 172.92 0.000 . . . . . A 42 TYR C . 19115 1 98 . 1 1 42 42 TYR CA C 13 57.31 0.000 . . . . . A 42 TYR CA . 19115 1 99 . 1 1 42 42 TYR N N 15 120.78 0.000 . . . . . A 42 TYR N . 19115 1 100 . 1 1 43 43 LEU C C 13 174.78 0.000 . . . . . A 43 LEU C . 19115 1 101 . 1 1 43 43 LEU CA C 13 56.50 0.000 . . . . . A 43 LEU CA . 19115 1 102 . 1 1 43 43 LEU N N 15 123.03 0.000 . . . . . A 43 LEU N . 19115 1 103 . 1 1 44 44 ASP C C 13 174.78 0.000 . . . . . A 44 ASP C . 19115 1 104 . 1 1 44 44 ASP CA C 13 56.50 0.000 . . . . . A 44 ASP CA . 19115 1 105 . 1 1 44 44 ASP N N 15 121.32 0.000 . . . . . A 44 ASP N . 19115 1 106 . 1 1 45 45 TYR C C 13 174.01 0.000 . . . . . A 45 TYR C . 19115 1 107 . 1 1 45 45 TYR CA C 13 59.78 0.000 . . . . . A 45 TYR CA . 19115 1 108 . 1 1 45 45 TYR N N 15 120.64 0.000 . . . . . A 45 TYR N . 19115 1 109 . 1 1 46 46 VAL C C 13 173.03 0.000 . . . . . A 46 VAL C . 19115 1 110 . 1 1 46 46 VAL CA C 13 60.05 0.000 . . . . . A 46 VAL CA . 19115 1 111 . 1 1 46 46 VAL N N 15 120.49 0.000 . . . . . A 46 VAL N . 19115 1 112 . 1 1 47 47 LEU C C 13 176.32 0.000 . . . . . A 47 LEU C . 19115 1 113 . 1 1 47 47 LEU CA C 13 56.70 0.000 . . . . . A 47 LEU CA . 19115 1 114 . 1 1 47 47 LEU N N 15 120.99 0.000 . . . . . A 47 LEU N . 19115 1 115 . 1 1 48 48 LEU C C 13 174.67 0.000 . . . . . A 48 LEU C . 19115 1 116 . 1 1 48 48 LEU CA C 13 57.80 0.000 . . . . . A 48 LEU CA . 19115 1 117 . 1 1 48 48 LEU N N 15 122.02 0.000 . . . . . A 48 LEU N . 19115 1 118 . 1 1 50 50 ALA C C 13 177.69 0.000 . . . . . A 50 ALA C . 19115 1 119 . 1 1 50 50 ALA CA C 13 54.68 0.000 . . . . . A 50 ALA CA . 19115 1 120 . 1 1 50 50 ALA N N 15 119.13 0.000 . . . . . A 50 ALA N . 19115 1 121 . 1 1 51 51 LEU C C 13 176.65 0.000 . . . . . A 51 LEU C . 19115 1 122 . 1 1 51 51 LEU CA C 13 57.57 0.000 . . . . . A 51 LEU CA . 19115 1 123 . 1 1 51 51 LEU N N 15 122.78 0.000 . . . . . A 51 LEU N . 19115 1 124 . 1 1 52 52 ALA C C 13 178.02 0.000 . . . . . A 52 ALA C . 19115 1 125 . 1 1 52 52 ALA CA C 13 53.73 0.000 . . . . . A 52 ALA CA . 19115 1 126 . 1 1 52 52 ALA N N 15 123.87 0.000 . . . . . A 52 ALA N . 19115 1 127 . 1 1 53 53 ILE C C 13 176.10 0.000 . . . . . A 53 ILE C . 19115 1 128 . 1 1 53 53 ILE CA C 13 63.30 0.000 . . . . . A 53 ILE CA . 19115 1 129 . 1 1 53 53 ILE N N 15 120.07 0.000 . . . . . A 53 ILE N . 19115 1 130 . 1 1 54 54 PHE C C 13 175.96 0.000 . . . . . A 54 PHE C . 19115 1 131 . 1 1 54 54 PHE CA C 13 60.21 0.000 . . . . . A 54 PHE CA . 19115 1 132 . 1 1 54 54 PHE N N 15 117.59 0.000 . . . . . A 54 PHE N . 19115 1 133 . 1 1 55 55 ILE C C 13 176.87 0.000 . . . . . A 55 ILE C . 19115 1 134 . 1 1 55 55 ILE CA C 13 64.70 0.000 . . . . . A 55 ILE CA . 19115 1 135 . 1 1 55 55 ILE N N 15 121.88 0.000 . . . . . A 55 ILE N . 19115 1 136 . 1 1 57 57 LEU C C 13 176.05 0.000 . . . . . A 57 LEU C . 19115 1 137 . 1 1 57 57 LEU CA C 13 56.25 0.000 . . . . . A 57 LEU CA . 19115 1 138 . 1 1 57 57 LEU N N 15 121.97 0.000 . . . . . A 57 LEU N . 19115 1 139 . 1 1 58 58 THR C C 13 173.46 0.000 . . . . . A 58 THR C . 19115 1 140 . 1 1 58 58 THR CA C 13 66.34 0.000 . . . . . A 58 THR CA . 19115 1 141 . 1 1 58 58 THR N N 15 121.37 0.000 . . . . . A 58 THR N . 19115 1 142 . 1 1 59 59 ILE C C 13 175.99 0.000 . . . . . A 59 ILE C . 19115 1 143 . 1 1 59 59 ILE CA C 13 63.40 0.000 . . . . . A 59 ILE CA . 19115 1 144 . 1 1 59 59 ILE N N 15 122.49 0.000 . . . . . A 59 ILE N . 19115 1 145 . 1 1 60 60 TYR C C 13 174.89 0.000 . . . . . A 60 TYR C . 19115 1 146 . 1 1 60 60 TYR CA C 13 60.00 0.000 . . . . . A 60 TYR CA . 19115 1 147 . 1 1 60 60 TYR N N 15 120.95 0.000 . . . . . A 60 TYR N . 19115 1 148 . 1 1 61 61 ALA C C 13 178.13 0.000 . . . . . A 61 ALA C . 19115 1 149 . 1 1 61 61 ALA CA C 13 54.64 0.000 . . . . . A 61 ALA CA . 19115 1 150 . 1 1 61 61 ALA N N 15 119.91 0.000 . . . . . A 61 ALA N . 19115 1 151 . 1 1 62 62 ILE C C 13 176.21 0.000 . . . . . A 62 ILE C . 19115 1 152 . 1 1 62 62 ILE CA C 13 64.20 0.000 . . . . . A 62 ILE CA . 19115 1 153 . 1 1 62 62 ILE N N 15 122.48 0.000 . . . . . A 62 ILE N . 19115 1 154 . 1 1 63 63 GLN C C 13 176.98 0.000 . . . . . A 63 GLN C . 19115 1 155 . 1 1 63 63 GLN CA C 13 55.74 0.000 . . . . . A 63 GLN CA . 19115 1 156 . 1 1 63 63 GLN N N 15 118.55 0.000 . . . . . A 63 GLN N . 19115 1 157 . 1 1 64 64 ARG C C 13 176.37 0.000 . . . . . A 64 ARG C . 19115 1 158 . 1 1 64 64 ARG CA C 13 56.66 0.000 . . . . . A 64 ARG CA . 19115 1 159 . 1 1 64 64 ARG N N 15 120.75 0.000 . . . . . A 64 ARG N . 19115 1 160 . 1 1 65 65 LYS C C 13 176.76 0.000 . . . . . A 65 LYS C . 19115 1 161 . 1 1 65 65 LYS CA C 13 57.10 0.000 . . . . . A 65 LYS CA . 19115 1 162 . 1 1 65 65 LYS N N 15 120.97 0.000 . . . . . A 65 LYS N . 19115 1 163 . 1 1 66 66 ARG C C 13 175.88 0.000 . . . . . A 66 ARG C . 19115 1 164 . 1 1 66 66 ARG CA C 13 56.30 0.000 . . . . . A 66 ARG CA . 19115 1 165 . 1 1 66 66 ARG N N 15 121.03 0.000 . . . . . A 66 ARG N . 19115 1 166 . 1 1 67 67 GLN C C 13 174.56 0.000 . . . . . A 67 GLN C . 19115 1 167 . 1 1 67 67 GLN CA C 13 54.94 0.000 . . . . . A 67 GLN CA . 19115 1 168 . 1 1 67 67 GLN N N 15 122.08 0.000 . . . . . A 67 GLN N . 19115 1 169 . 1 1 68 68 ALA C C 13 176.50 0.000 . . . . . A 68 ALA C . 19115 1 170 . 1 1 68 68 ALA CA C 13 51.18 0.000 . . . . . A 68 ALA CA . 19115 1 171 . 1 1 68 68 ALA N N 15 125.73 0.000 . . . . . A 68 ALA N . 19115 1 172 . 1 1 69 69 ASP C C 13 174.90 0.000 . . . . . A 69 ASP C . 19115 1 173 . 1 1 69 69 ASP CA C 13 53.15 0.000 . . . . . A 69 ASP CA . 19115 1 174 . 1 1 69 69 ASP N N 15 119.35 0.000 . . . . . A 69 ASP N . 19115 1 stop_ save_