data_51860 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51860 _Entry.Title ; 1H, 13C and 15N backbone chemical shifts for N-terminal domain of FtsQ (FtsQ1-99) from Mycobacterium tuberculosis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-27 _Entry.Accession_date 2023-02-27 _Entry.Last_release_date 2023-02-27 _Entry.Original_release_date 2023-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Sean Smrt . T. . . 51860 2 Cristian Escobar . A. . . 51860 3 Souvik Dey . . . . 51860 4 Timothy Cross . A. . . 51860 5 Huan-Xiang Zhou . . . . 51860 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51860 heteronucl_NOEs 1 51860 heteronucl_T1_relaxation 1 51860 heteronucl_T2_relaxation 1 51860 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 51860 '15N chemical shifts' 92 51860 '1H chemical shifts' 92 51860 'T1 relaxation values' 83 51860 'T2 relaxation values' 80 51860 'heteronuclear NOE values' 85 51860 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 . . 2023-05-07 2023-02-27 update BMRB 'update entry citation' 51860 1 . . 2023-03-27 2023-02-27 original author 'original release' 51860 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51860 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36959324 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An Arg/Ala-rich helix in the N-terminal region of M. tuberculosis FtsQ is a potential membrane anchor of the Z-ring ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 6 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 311 _Citation.Page_last 311 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sean Smrt . T. . . 51860 1 2 Cristian Escobar . A. . . 51860 1 3 Souvik Dey . . . . 51860 1 4 Timothy Cross . A. . . 51860 1 5 Huan-Xiang Zhou . . . . 51860 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51860 _Assembly.ID 1 _Assembly.Name FtsQ1-99 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 FtsQ1-99 1 $entity_1 . . yes native no no . . . 51860 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51860 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MTEHNEDPQIERVADDAADE EAVTEPLATESKDEPAEHPE FEGPRRRARRERAERRAAQA RATAIEQARRAAKRRARGQI VSEQNPAKPAARGVVRGLK ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . MET . 51860 1 2 . THR . 51860 1 3 . GLU . 51860 1 4 . HIS . 51860 1 5 . ASN . 51860 1 6 . GLU . 51860 1 7 . ASP . 51860 1 8 . PRO . 51860 1 9 . GLN . 51860 1 10 . ILE . 51860 1 11 . GLU . 51860 1 12 . ARG . 51860 1 13 . VAL . 51860 1 14 . ALA . 51860 1 15 . ASP . 51860 1 16 . ASP . 51860 1 17 . ALA . 51860 1 18 . ALA . 51860 1 19 . ASP . 51860 1 20 . GLU . 51860 1 21 . GLU . 51860 1 22 . ALA . 51860 1 23 . VAL . 51860 1 24 . THR . 51860 1 25 . GLU . 51860 1 26 . PRO . 51860 1 27 . LEU . 51860 1 28 . ALA . 51860 1 29 . THR . 51860 1 30 . GLU . 51860 1 31 . SER . 51860 1 32 . LYS . 51860 1 33 . ASP . 51860 1 34 . GLU . 51860 1 35 . PRO . 51860 1 36 . ALA . 51860 1 37 . GLU . 51860 1 38 . HIS . 51860 1 39 . PRO . 51860 1 40 . GLU . 51860 1 41 . PHE . 51860 1 42 . GLU . 51860 1 43 . GLY . 51860 1 44 . PRO . 51860 1 45 . ARG . 51860 1 46 . ARG . 51860 1 47 . ARG . 51860 1 48 . ALA . 51860 1 49 . ARG . 51860 1 50 . ARG . 51860 1 51 . GLU . 51860 1 52 . ARG . 51860 1 53 . ALA . 51860 1 54 . GLU . 51860 1 55 . ARG . 51860 1 56 . ARG . 51860 1 57 . ALA . 51860 1 58 . ALA . 51860 1 59 . GLN . 51860 1 60 . ALA . 51860 1 61 . ARG . 51860 1 62 . ALA . 51860 1 63 . THR . 51860 1 64 . ALA . 51860 1 65 . ILE . 51860 1 66 . GLU . 51860 1 67 . GLN . 51860 1 68 . ALA . 51860 1 69 . ARG . 51860 1 70 . ARG . 51860 1 71 . ALA . 51860 1 72 . ALA . 51860 1 73 . LYS . 51860 1 74 . ARG . 51860 1 75 . ARG . 51860 1 76 . ALA . 51860 1 77 . ARG . 51860 1 78 . GLY . 51860 1 79 . GLN . 51860 1 80 . ILE . 51860 1 81 . VAL . 51860 1 82 . SER . 51860 1 83 . GLU . 51860 1 84 . GLN . 51860 1 85 . ASN . 51860 1 86 . PRO . 51860 1 87 . ALA . 51860 1 88 . LYS . 51860 1 89 . PRO . 51860 1 90 . ALA . 51860 1 91 . ALA . 51860 1 92 . ARG . 51860 1 93 . GLY . 51860 1 94 . VAL . 51860 1 95 . VAL . 51860 1 96 . ARG . 51860 1 97 . GLY . 51860 1 98 . LEU . 51860 1 99 . LYS . 51860 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 51860 1 . THR 2 2 51860 1 . GLU 3 3 51860 1 . HIS 4 4 51860 1 . ASN 5 5 51860 1 . GLU 6 6 51860 1 . ASP 7 7 51860 1 . PRO 8 8 51860 1 . GLN 9 9 51860 1 . ILE 10 10 51860 1 . GLU 11 11 51860 1 . ARG 12 12 51860 1 . VAL 13 13 51860 1 . ALA 14 14 51860 1 . ASP 15 15 51860 1 . ASP 16 16 51860 1 . ALA 17 17 51860 1 . ALA 18 18 51860 1 . ASP 19 19 51860 1 . GLU 20 20 51860 1 . GLU 21 21 51860 1 . ALA 22 22 51860 1 . VAL 23 23 51860 1 . THR 24 24 51860 1 . GLU 25 25 51860 1 . PRO 26 26 51860 1 . LEU 27 27 51860 1 . ALA 28 28 51860 1 . THR 29 29 51860 1 . GLU 30 30 51860 1 . SER 31 31 51860 1 . LYS 32 32 51860 1 . ASP 33 33 51860 1 . GLU 34 34 51860 1 . PRO 35 35 51860 1 . ALA 36 36 51860 1 . GLU 37 37 51860 1 . HIS 38 38 51860 1 . PRO 39 39 51860 1 . GLU 40 40 51860 1 . PHE 41 41 51860 1 . GLU 42 42 51860 1 . GLY 43 43 51860 1 . PRO 44 44 51860 1 . ARG 45 45 51860 1 . ARG 46 46 51860 1 . ARG 47 47 51860 1 . ALA 48 48 51860 1 . ARG 49 49 51860 1 . ARG 50 50 51860 1 . GLU 51 51 51860 1 . ARG 52 52 51860 1 . ALA 53 53 51860 1 . GLU 54 54 51860 1 . ARG 55 55 51860 1 . ARG 56 56 51860 1 . ALA 57 57 51860 1 . ALA 58 58 51860 1 . GLN 59 59 51860 1 . ALA 60 60 51860 1 . ARG 61 61 51860 1 . ALA 62 62 51860 1 . THR 63 63 51860 1 . ALA 64 64 51860 1 . ILE 65 65 51860 1 . GLU 66 66 51860 1 . GLN 67 67 51860 1 . ALA 68 68 51860 1 . ARG 69 69 51860 1 . ARG 70 70 51860 1 . ALA 71 71 51860 1 . ALA 72 72 51860 1 . LYS 73 73 51860 1 . ARG 74 74 51860 1 . ARG 75 75 51860 1 . ALA 76 76 51860 1 . ARG 77 77 51860 1 . GLY 78 78 51860 1 . GLN 79 79 51860 1 . ILE 80 80 51860 1 . VAL 81 81 51860 1 . SER 82 82 51860 1 . GLU 83 83 51860 1 . GLN 84 84 51860 1 . ASN 85 85 51860 1 . PRO 86 86 51860 1 . ALA 87 87 51860 1 . LYS 88 88 51860 1 . PRO 89 89 51860 1 . ALA 90 90 51860 1 . ALA 91 91 51860 1 . ARG 92 92 51860 1 . GLY 93 93 51860 1 . VAL 94 94 51860 1 . VAL 95 95 51860 1 . ARG 96 96 51860 1 . GLY 97 97 51860 1 . LEU 98 98 51860 1 . LYS 99 99 51860 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51860 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 51860 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51860 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pTBSG . . . 51860 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51860 _Sample.ID 1 _Sample.Name 13C15N-FtsQ1-99 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FtsQ1-99 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 370 . . uM . . . . 51860 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51860 _Sample.ID 2 _Sample.Name N15-FtsQ1-99 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FtsQ1-99 '[U-100% 15N]' . . 1 $entity_1 . . 400 300 500 uM . . . . 51860 2 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 51860 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Primary sample condition' _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 6.85 . pH 51860 1 temperature 305 . K 51860 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51860 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51860 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51860 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51860 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51860 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51860 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51860 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51860 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51860 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51860 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 6 'T1rho/R1rho relaxation' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 7 '1H-15N heteronoe' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 8 'T1/R1 relaxation' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 9 'T2/R2 relaxation' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51860 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51860 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference Set' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 51860 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51860 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 51860 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51860 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shifts_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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51860 1 2 '3D HNCO' . . . 51860 1 3 '3D HNCACB' . . . 51860 1 4 '3D HN(CA)CO' . . . 51860 1 5 '3D CBCA(CO)NH' . . . 51860 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51860 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 8.346 0.00 . . . . . . . 1 MET HN . 51860 1 2 . 1 . 1 1 1 MET C C 13 176.404 0.00 . . . . . . . 1 MET C . 51860 1 3 . 1 . 1 1 1 MET CA C 13 55.538 0.00 . . . . . . . 1 MET CA . 51860 1 4 . 1 . 1 1 1 MET CB C 13 32.522 0.00 . . . . . . . 1 MET CB . 51860 1 5 . 1 . 1 1 1 MET N N 15 119.060 0.00 . . . . . . . 1 MET N . 51860 1 6 . 1 . 1 2 2 THR H H 1 8.011 0.00 . . . . . . . 2 THR HN . 51860 1 7 . 1 . 1 2 2 THR C C 13 174.372 0.00 . . . . . . . 2 THR C . 51860 1 8 . 1 . 1 2 2 THR CA C 13 61.751 0.00 . . . . . . . 2 THR CA . 51860 1 9 . 1 . 1 2 2 THR CB C 13 69.637 0.00 . . . . . . . 2 THR CB . 51860 1 10 . 1 . 1 2 2 THR N N 15 114.450 0.03 . . . . . . . 2 THR N . 51860 1 11 . 1 . 1 3 3 GLU H H 1 8.319 0.01 . . . . . . . 3 GLU HN . 51860 1 12 . 1 . 1 3 3 GLU N N 15 122.846 0.07 . . . . . . . 3 GLU N . 51860 1 13 . 1 . 1 4 4 HIS H H 1 8.352 0.00 . . . . . . . 4 HIS HN . 51860 1 14 . 1 . 1 4 4 HIS N N 15 119.939 0.00 . . . . . . . 4 HIS N . 51860 1 15 . 1 . 1 5 5 ASN H H 1 8.390 0.00 . . . . . . . 5 ASN HN . 51860 1 16 . 1 . 1 5 5 ASN C C 13 174.719 0.00 . . . . . . . 5 ASN C . 51860 1 17 . 1 . 1 5 5 ASN CA C 13 52.995 0.00 . . . . . . . 5 ASN CA . 51860 1 18 . 1 . 1 5 5 ASN CB C 13 39.059 0.01 . . . . . . . 5 ASN CB . 51860 1 19 . 1 . 1 5 5 ASN N N 15 120.968 0.12 . . . . . . . 5 ASN N . 51860 1 20 . 1 . 1 6 6 GLU H H 1 8.456 0.01 . . . . . . . 6 GLU HN . 51860 1 21 . 1 . 1 6 6 GLU C C 13 175.696 0.00 . . . . . . . 6 GLU C . 51860 1 22 . 1 . 1 6 6 GLU CA C 13 56.085 0.00 . . . . . . . 6 GLU CA . 51860 1 23 . 1 . 1 6 6 GLU CB C 13 30.187 0.00 . . . . . . . 6 GLU CB . 51860 1 24 . 1 . 1 6 6 GLU N N 15 121.319 0.00 . . . . . . . 6 GLU N . 51860 1 25 . 1 . 1 7 7 ASP H H 1 8.370 0.00 . . . . . . . 7 ASP HN . 51860 1 26 . 1 . 1 7 7 ASP CB C 13 40.760 0.00 . . . . . . . 7 ASP CB . 51860 1 27 . 1 . 1 7 7 ASP N N 15 122.874 0.00 . . . . . . . 7 ASP N . 51860 1 28 . 1 . 1 8 8 PRO C C 13 176.963 0.00 . . . . . . . 8 PRO C . 51860 1 29 . 1 . 1 8 8 PRO CA C 13 63.211 0.00 . . . . . . . 8 PRO CA . 51860 1 30 . 1 . 1 8 8 PRO CB C 13 31.898 0.01 . . . . . . . 8 PRO CB . 51860 1 31 . 1 . 1 9 9 GLN H H 1 8.492 0.00 . . . . . . . 9 GLN HN . 51860 1 32 . 1 . 1 9 9 GLN C C 13 175.945 0.00 . . . . . . . 9 GLN C . 51860 1 33 . 1 . 1 9 9 GLN CA C 13 55.717 0.01 . . . . . . . 9 GLN CA . 51860 1 34 . 1 . 1 9 9 GLN CB C 13 28.857 0.00 . . . . . . . 9 GLN CB . 51860 1 35 . 1 . 1 9 9 GLN N N 15 119.849 0.02 . . . . . . . 9 GLN N . 51860 1 36 . 1 . 1 10 10 ILE H H 1 7.916 0.01 . . . . . . . 10 ILE HN . 51860 1 37 . 1 . 1 10 10 ILE C C 13 175.944 0.00 . . . . . . . 10 ILE C . 51860 1 38 . 1 . 1 10 10 ILE CA C 13 61.015 0.00 . . . . . . . 10 ILE CA . 51860 1 39 . 1 . 1 10 10 ILE CB C 13 38.571 0.00 . . . . . . . 10 ILE CB . 51860 1 40 . 1 . 1 10 10 ILE N N 15 121.242 0.03 . . . . . . . 10 ILE N . 51860 1 41 . 1 . 1 11 11 GLU H H 1 8.367 0.00 . . . . . . . 11 GLU HN . 51860 1 42 . 1 . 1 11 11 GLU C C 13 175.951 0.00 . . . . . . . 11 GLU C . 51860 1 43 . 1 . 1 11 11 GLU CA C 13 56.373 0.01 . . . . . . . 11 GLU CA . 51860 1 44 . 1 . 1 11 11 GLU CB C 13 30.101 0.00 . . . . . . . 11 GLU CB . 51860 1 45 . 1 . 1 11 11 GLU N N 15 124.790 0.04 . . . . . . . 11 GLU N . 51860 1 46 . 1 . 1 12 12 ARG H H 1 8.285 0.00 . . . . . . . 12 ARG HN . 51860 1 47 . 1 . 1 12 12 ARG C C 13 175.957 0.00 . . . . . . . 12 ARG C . 51860 1 48 . 1 . 1 12 12 ARG CA C 13 55.684 0.00 . . . . . . . 12 ARG CA . 51860 1 49 . 1 . 1 12 12 ARG CB C 13 30.777 0.00 . . . . . . . 12 ARG CB . 51860 1 50 . 1 . 1 12 12 ARG N N 15 123.001 0.04 . . . . . . . 12 ARG N . 51860 1 51 . 1 . 1 13 13 VAL H H 1 8.209 0.00 . . . . . . . 13 VAL HN . 51860 1 52 . 1 . 1 13 13 VAL C C 13 175.730 0.00 . . . . . . . 13 VAL C . 51860 1 53 . 1 . 1 13 13 VAL CA C 13 61.992 0.02 . . . . . . . 13 VAL CA . 51860 1 54 . 1 . 1 13 13 VAL CB C 13 32.544 0.00 . . . . . . . 13 VAL CB . 51860 1 55 . 1 . 1 13 13 VAL N N 15 122.088 0.04 . . . . . . . 13 VAL N . 51860 1 56 . 1 . 1 14 14 ALA H H 1 8.368 0.00 . . . . . . . 14 ALA HN . 51860 1 57 . 1 . 1 14 14 ALA C C 13 177.263 0.00 . . . . . . . 14 ALA C . 51860 1 58 . 1 . 1 14 14 ALA CA C 13 52.302 0.00 . . . . . . . 14 ALA CA . 51860 1 59 . 1 . 1 14 14 ALA CB C 13 19.215 0.00 . . . . . . . 14 ALA CB . 51860 1 60 . 1 . 1 14 14 ALA N N 15 127.763 0.03 . . . . . . . 14 ALA N . 51860 1 61 . 1 . 1 15 15 ASP H H 1 8.266 0.00 . . . . . . . 15 ASP HN . 51860 1 62 . 1 . 1 15 15 ASP C C 13 175.990 0.00 . . . . . . . 15 ASP C . 51860 1 63 . 1 . 1 15 15 ASP CA C 13 54.243 0.00 . . . . . . . 15 ASP CA . 51860 1 64 . 1 . 1 15 15 ASP CB C 13 41.043 0.00 . . . . . . . 15 ASP CB . 51860 1 65 . 1 . 1 15 15 ASP N N 15 120.138 0.03 . . . . . . . 15 ASP N . 51860 1 66 . 1 . 1 16 16 ASP H H 1 8.223 0.00 . . . . . . . 16 ASP HN . 51860 1 67 . 1 . 1 16 16 ASP C C 13 176.024 0.00 . . . . . . . 16 ASP C . 51860 1 68 . 1 . 1 16 16 ASP CA C 13 54.119 0.00 . . . . . . . 16 ASP CA . 51860 1 69 . 1 . 1 16 16 ASP CB C 13 40.927 0.00 . . . . . . . 16 ASP CB . 51860 1 70 . 1 . 1 16 16 ASP N N 15 120.512 0.02 . . . . . . . 16 ASP N . 51860 1 71 . 1 . 1 17 17 ALA H H 1 8.105 0.00 . . . . . . . 17 ALA HN . 51860 1 72 . 1 . 1 17 17 ALA C C 13 177.468 0.00 . . . . . . . 17 ALA C . 51860 1 73 . 1 . 1 17 17 ALA CA C 13 52.485 0.00 . . . . . . . 17 ALA CA . 51860 1 74 . 1 . 1 17 17 ALA CB C 13 18.974 0.00 . . . . . . . 17 ALA CB . 51860 1 75 . 1 . 1 17 17 ALA N N 15 123.928 0.02 . . . . . . . 17 ALA N . 51860 1 76 . 1 . 1 18 18 ALA H H 1 8.136 0.00 . . . . . . . 18 ALA HN . 51860 1 77 . 1 . 1 18 18 ALA C C 13 177.520 0.00 . . . . . . . 18 ALA C . 51860 1 78 . 1 . 1 18 18 ALA CA C 13 52.469 0.00 . . . . . . . 18 ALA CA . 51860 1 79 . 1 . 1 18 18 ALA CB C 13 19.018 0.00 . . . . . . . 18 ALA CB . 51860 1 80 . 1 . 1 18 18 ALA N N 15 122.824 0.02 . . . . . . . 18 ALA N . 51860 1 81 . 1 . 1 19 19 ASP H H 1 8.188 0.00 . . . . . . . 19 ASP HN . 51860 1 82 . 1 . 1 19 19 ASP C C 13 176.369 0.00 . . . . . . . 19 ASP C . 51860 1 83 . 1 . 1 19 19 ASP CA C 13 54.286 0.00 . . . . . . . 19 ASP CA . 51860 1 84 . 1 . 1 19 19 ASP CB C 13 41.034 0.00 . . . . . . . 19 ASP CB . 51860 1 85 . 1 . 1 19 19 ASP N N 15 119.464 0.02 . . . . . . . 19 ASP N . 51860 1 86 . 1 . 1 20 20 GLU H H 1 8.277 0.00 . . . . . . . 20 GLU HN . 51860 1 87 . 1 . 1 20 20 GLU C C 13 176.499 0.00 . . . . . . . 20 GLU C . 51860 1 88 . 1 . 1 20 20 GLU CA C 13 56.710 0.00 . . . . . . . 20 GLU CA . 51860 1 89 . 1 . 1 20 20 GLU CB C 13 30.199 0.00 . . . . . . . 20 GLU CB . 51860 1 90 . 1 . 1 20 20 GLU N N 15 121.153 0.13 . . . . . . . 20 GLU N . 51860 1 91 . 1 . 1 21 21 GLU H H 1 8.322 0.00 . . . . . . . 21 GLU HN . 51860 1 92 . 1 . 1 21 21 GLU C C 13 176.112 0.00 . . . . . . . 21 GLU C . 51860 1 93 . 1 . 1 21 21 GLU CA C 13 56.420 0.00 . . . . . . . 21 GLU CA . 51860 1 94 . 1 . 1 21 21 GLU CB C 13 30.042 0.00 . . . . . . . 21 GLU CB . 51860 1 95 . 1 . 1 21 21 GLU N N 15 121.250 0.03 . . . . . . . 21 GLU N . 51860 1 96 . 1 . 1 22 22 ALA H H 1 8.151 0.00 . . . . . . . 22 ALA HN . 51860 1 97 . 1 . 1 22 22 ALA C C 13 177.513 0.00 . . . . . . . 22 ALA C . 51860 1 98 . 1 . 1 22 22 ALA CA C 13 52.318 0.00 . . . . . . . 22 ALA CA . 51860 1 99 . 1 . 1 22 22 ALA CB C 13 18.980 0.00 . . . . . . . 22 ALA CB . 51860 1 100 . 1 . 1 22 22 ALA N N 15 124.812 0.04 . . . . . . . 22 ALA N . 51860 1 101 . 1 . 1 23 23 VAL H H 1 8.056 0.01 . . . . . . . 23 VAL HN . 51860 1 102 . 1 . 1 23 23 VAL C C 13 176.246 0.00 . . . . . . . 23 VAL C . 51860 1 103 . 1 . 1 23 23 VAL CA C 13 62.113 0.00 . . . . . . . 23 VAL CA . 51860 1 104 . 1 . 1 23 23 VAL CB C 13 32.511 0.00 . . . . . . . 23 VAL CB . 51860 1 105 . 1 . 1 23 23 VAL N N 15 119.164 0.05 . . . . . . . 23 VAL N . 51860 1 106 . 1 . 1 24 24 THR H H 1 8.140 0.01 . . . . . . . 24 THR HN . 51860 1 107 . 1 . 1 24 24 THR C C 13 174.061 0.00 . . . . . . . 24 THR C . 51860 1 108 . 1 . 1 24 24 THR CA C 13 61.486 0.00 . . . . . . . 24 THR CA . 51860 1 109 . 1 . 1 24 24 THR CB C 13 69.736 0.00 . . . . . . . 24 THR CB . 51860 1 110 . 1 . 1 24 24 THR N N 15 117.760 0.06 . . . . . . . 24 THR N . 51860 1 111 . 1 . 1 25 25 GLU H H 1 8.279 0.01 . . . . . . . 25 GLU HN . 51860 1 112 . 1 . 1 25 25 GLU C C 13 174.227 0.00 . . . . . . . 25 GLU C . 51860 1 113 . 1 . 1 25 25 GLU CA C 13 54.204 0.00 . . . . . . . 25 GLU CA . 51860 1 114 . 1 . 1 25 25 GLU CB C 13 29.680 0.00 . . . . . . . 25 GLU CB . 51860 1 115 . 1 . 1 25 25 GLU N N 15 124.644 0.02 . . . . . . . 25 GLU N . 51860 1 116 . 1 . 1 26 26 PRO C C 13 176.729 0.00 . . . . . . . 26 PRO C . 51860 1 117 . 1 . 1 26 26 PRO CA C 13 62.971 0.00 . . . . . . . 26 PRO CA . 51860 1 118 . 1 . 1 26 26 PRO CB C 13 31.795 0.00 . . . . . . . 26 PRO CB . 51860 1 119 . 1 . 1 27 27 LEU H H 1 8.303 0.00 . . . . . . . 27 LEU HN . 51860 1 120 . 1 . 1 27 27 LEU C C 13 177.280 0.00 . . . . . . . 27 LEU C . 51860 1 121 . 1 . 1 27 27 LEU CA C 13 54.934 0.00 . . . . . . . 27 LEU CA . 51860 1 122 . 1 . 1 27 27 LEU CB C 13 42.220 0.00 . . . . . . . 27 LEU CB . 51860 1 123 . 1 . 1 27 27 LEU N N 15 122.021 0.03 . . . . . . . 27 LEU N . 51860 1 124 . 1 . 1 28 28 ALA H H 1 8.306 0.00 . . . . . . . 28 ALA HN . 51860 1 125 . 1 . 1 28 28 ALA C C 13 177.787 0.00 . . . . . . . 28 ALA C . 51860 1 126 . 1 . 1 28 28 ALA CA C 13 52.452 0.00 . . . . . . . 28 ALA CA . 51860 1 127 . 1 . 1 28 28 ALA CB C 13 18.920 0.00 . . . . . . . 28 ALA CB . 51860 1 128 . 1 . 1 28 28 ALA N N 15 125.054 0.02 . . . . . . . 28 ALA N . 51860 1 129 . 1 . 1 29 29 THR H H 1 7.991 0.00 . . . . . . . 29 THR HN . 51860 1 130 . 1 . 1 29 29 THR C C 13 174.500 0.00 . . . . . . . 29 THR C . 51860 1 131 . 1 . 1 29 29 THR CA C 13 61.745 0.00 . . . . . . . 29 THR CA . 51860 1 132 . 1 . 1 29 29 THR CB C 13 69.563 0.00 . . . . . . . 29 THR CB . 51860 1 133 . 1 . 1 29 29 THR N N 15 112.620 0.03 . . . . . . . 29 THR N . 51860 1 134 . 1 . 1 30 30 GLU H H 1 8.332 0.00 . . . . . . . 30 GLU HN . 51860 1 135 . 1 . 1 30 30 GLU C C 13 176.236 0.00 . . . . . . . 30 GLU C . 51860 1 136 . 1 . 1 30 30 GLU CA C 13 56.434 0.00 . . . . . . . 30 GLU CA . 51860 1 137 . 1 . 1 30 30 GLU CB C 13 30.165 0.00 . . . . . . . 30 GLU CB . 51860 1 138 . 1 . 1 30 30 GLU N N 15 122.954 0.03 . . . . . . . 30 GLU N . 51860 1 139 . 1 . 1 31 31 SER H H 1 8.325 0.00 . . . . . . . 31 SER HN . 51860 1 140 . 1 . 1 31 31 SER C C 13 174.375 0.00 . . . . . . . 31 SER C . 51860 1 141 . 1 . 1 31 31 SER CA C 13 58.075 0.00 . . . . . . . 31 SER CA . 51860 1 142 . 1 . 1 31 31 SER CB C 13 63.604 0.00 . . . . . . . 31 SER CB . 51860 1 143 . 1 . 1 31 31 SER N N 15 117.133 0.01 . . . . . . . 31 SER N . 51860 1 144 . 1 . 1 32 32 LYS H H 1 8.371 0.00 . . . . . . . 32 LYS HN . 51860 1 145 . 1 . 1 32 32 LYS C C 13 175.958 0.00 . . . . . . . 32 LYS C . 51860 1 146 . 1 . 1 32 32 LYS CA C 13 56.151 0.00 . . . . . . . 32 LYS CA . 51860 1 147 . 1 . 1 32 32 LYS CB C 13 32.784 0.00 . . . . . . . 32 LYS CB . 51860 1 148 . 1 . 1 32 32 LYS N N 15 123.381 0.01 . . . . . . . 32 LYS N . 51860 1 149 . 1 . 1 33 33 ASP H H 1 8.258 0.00 . . . . . . . 33 ASP HN . 51860 1 150 . 1 . 1 33 33 ASP C C 13 175.570 0.00 . . . . . . . 33 ASP C . 51860 1 151 . 1 . 1 33 33 ASP CA C 13 54.038 0.02 . . . . . . . 33 ASP CA . 51860 1 152 . 1 . 1 33 33 ASP CB C 13 41.159 0.00 . . . . . . . 33 ASP CB . 51860 1 153 . 1 . 1 33 33 ASP N N 15 120.934 0.02 . . . . . . . 33 ASP N . 51860 1 154 . 1 . 1 34 34 GLU H H 1 8.136 0.00 . . . . . . . 34 GLU HN . 51860 1 155 . 1 . 1 34 34 GLU C C 13 174.294 0.00 . . . . . . . 34 GLU C . 51860 1 156 . 1 . 1 34 34 GLU CA C 13 54.113 0.00 . . . . . . . 34 GLU CA . 51860 1 157 . 1 . 1 34 34 GLU CB C 13 29.747 0.00 . . . . . . . 34 GLU CB . 51860 1 158 . 1 . 1 34 34 GLU N N 15 122.051 0.01 . . . . . . . 34 GLU N . 51860 1 159 . 1 . 1 36 36 ALA H H 1 8.330 0.00 . . . . . . . 36 ALA HN . 51860 1 160 . 1 . 1 36 36 ALA C C 13 177.502 0.00 . . . . . . . 36 ALA C . 51860 1 161 . 1 . 1 36 36 ALA CA C 13 52.268 0.00 . . . . . . . 36 ALA CA . 51860 1 162 . 1 . 1 36 36 ALA CB C 13 19.159 0.00 . . . . . . . 36 ALA CB . 51860 1 163 . 1 . 1 36 36 ALA N N 15 123.885 0.03 . . . . . . . 36 ALA N . 51860 1 164 . 1 . 1 37 37 GLU H H 1 8.233 0.00 . . . . . . . 37 GLU HN . 51860 1 165 . 1 . 1 37 37 GLU C C 13 175.771 0.00 . . . . . . . 37 GLU C . 51860 1 166 . 1 . 1 37 37 GLU CA C 13 56.375 0.00 . . . . . . . 37 GLU CA . 51860 1 167 . 1 . 1 37 37 GLU CB C 13 30.257 0.00 . . . . . . . 37 GLU CB . 51860 1 168 . 1 . 1 37 37 GLU N N 15 119.346 0.02 . . . . . . . 37 GLU N . 51860 1 169 . 1 . 1 38 38 HIS H H 1 8.349 0.00 . . . . . . . 38 HIS HN . 51860 1 170 . 1 . 1 38 38 HIS C C 13 176.079 0.00 . . . . . . . 38 HIS C . 51860 1 171 . 1 . 1 38 38 HIS CA C 13 56.405 0.00 . . . . . . . 38 HIS CA . 51860 1 172 . 1 . 1 38 38 HIS CB C 13 30.092 0.00 . . . . . . . 38 HIS CB . 51860 1 173 . 1 . 1 38 38 HIS N N 15 121.742 0.08 . . . . . . . 38 HIS N . 51860 1 174 . 1 . 1 39 39 PRO C C 13 177.106 0.00 . . . . . . . 39 PRO C . 51860 1 175 . 1 . 1 39 39 PRO CA C 13 63.667 0.00 . . . . . . . 39 PRO CA . 51860 1 176 . 1 . 1 39 39 PRO CB C 13 31.865 0.00 . . . . . . . 39 PRO CB . 51860 1 177 . 1 . 1 40 40 GLU H H 1 9.091 0.01 . . . . . . . 40 GLU HN . 51860 1 178 . 1 . 1 40 40 GLU C C 13 176.358 0.00 . . . . . . . 40 GLU C . 51860 1 179 . 1 . 1 40 40 GLU CA C 13 56.983 0.00 . . . . . . . 40 GLU CA . 51860 1 180 . 1 . 1 40 40 GLU CB C 13 29.431 0.00 . . . . . . . 40 GLU CB . 51860 1 181 . 1 . 1 40 40 GLU N N 15 120.406 0.04 . . . . . . . 40 GLU N . 51860 1 182 . 1 . 1 41 41 PHE H H 1 8.006 0.01 . . . . . . . 41 PHE HN . 51860 1 183 . 1 . 1 41 41 PHE C C 13 175.438 0.00 . . . . . . . 41 PHE C . 51860 1 184 . 1 . 1 41 41 PHE CA C 13 57.123 0.00 . . . . . . . 41 PHE CA . 51860 1 185 . 1 . 1 41 41 PHE CB C 13 39.401 0.00 . . . . . . . 41 PHE CB . 51860 1 186 . 1 . 1 41 41 PHE N N 15 119.789 0.01 . . . . . . . 41 PHE N . 51860 1 187 . 1 . 1 42 42 GLU H H 1 8.184 0.00 . . . . . . . 42 GLU HN . 51860 1 188 . 1 . 1 42 42 GLU C C 13 176.312 0.00 . . . . . . . 42 GLU C . 51860 1 189 . 1 . 1 42 42 GLU CA C 13 56.487 0.00 . . . . . . . 42 GLU CA . 51860 1 190 . 1 . 1 42 42 GLU CB C 13 30.531 0.00 . . . . . . . 42 GLU CB . 51860 1 191 . 1 . 1 42 42 GLU N N 15 122.200 0.03 . . . . . . . 42 GLU N . 51860 1 192 . 1 . 1 43 43 GLY H H 1 8.156 0.01 . . . . . . . 43 GLY HN . 51860 1 193 . 1 . 1 43 43 GLY C C 13 172.405 0.00 . . . . . . . 43 GLY C . 51860 1 194 . 1 . 1 43 43 GLY CA C 13 45.198 0.00 . . . . . . . 43 GLY CA . 51860 1 195 . 1 . 1 43 43 GLY N N 15 110.066 0.05 . . . . . . . 43 GLY N . 51860 1 196 . 1 . 1 44 44 PRO C C 13 178.203 0.00 . . . . . . . 44 PRO C . 51860 1 197 . 1 . 1 45 45 ARG H H 1 8.315 0.02 . . . . . . . 45 ARG HN . 51860 1 198 . 1 . 1 45 45 ARG N N 15 120.344 0.80 . . . . . . . 45 ARG N . 51860 1 199 . 1 . 1 46 46 ARG H H 1 8.292 0.00 . . . . . . . 46 ARG HN . 51860 1 200 . 1 . 1 46 46 ARG N N 15 119.822 0.04 . . . . . . . 46 ARG N . 51860 1 201 . 1 . 1 47 47 ARG H H 1 8.249 0.05 . . . . . . . 47 ARG HN . 51860 1 202 . 1 . 1 47 47 ARG N N 15 121.405 0.12 . . . . . . . 47 ARG N . 51860 1 203 . 1 . 1 48 48 ALA H H 1 8.153 0.00 . . . . . . . 48 ALA HN . 51860 1 204 . 1 . 1 48 48 ALA C C 13 178.954 0.00 . . . . . . . 48 ALA C . 51860 1 205 . 1 . 1 48 48 ALA CA C 13 53.614 0.00 . . . . . . . 48 ALA CA . 51860 1 206 . 1 . 1 48 48 ALA N N 15 123.323 0.00 . . . . . . . 48 ALA N . 51860 1 207 . 1 . 1 49 49 ARG H H 1 8.091 0.00 . . . . . . . 49 ARG HN . 51860 1 208 . 1 . 1 49 49 ARG C C 13 177.641 0.00 . . . . . . . 49 ARG C . 51860 1 209 . 1 . 1 49 49 ARG N N 15 119.453 0.02 . . . . . . . 49 ARG N . 51860 1 210 . 1 . 1 50 50 ARG H H 1 8.232 0.00 . . . . . . . 50 ARG HN . 51860 1 211 . 1 . 1 50 50 ARG C C 13 177.332 0.00 . . . . . . . 50 ARG C . 51860 1 212 . 1 . 1 50 50 ARG CA C 13 57.579 0.00 . . . . . . . 50 ARG CA . 51860 1 213 . 1 . 1 50 50 ARG CB C 13 30.076 0.00 . . . . . . . 50 ARG CB . 51860 1 214 . 1 . 1 50 50 ARG N N 15 121.919 0.02 . . . . . . . 50 ARG N . 51860 1 215 . 1 . 1 51 51 GLU H H 1 8.466 0.00 . . . . . . . 51 GLU HN . 51860 1 216 . 1 . 1 51 51 GLU C C 13 177.951 0.00 . . . . . . . 51 GLU C . 51860 1 217 . 1 . 1 51 51 GLU CA C 13 58.025 0.00 . . . . . . . 51 GLU CA . 51860 1 218 . 1 . 1 51 51 GLU CB C 13 29.710 0.00 . . . . . . . 51 GLU CB . 51860 1 219 . 1 . 1 51 51 GLU N N 15 120.817 0.04 . . . . . . . 51 GLU N . 51860 1 220 . 1 . 1 52 52 ARG H H 1 8.193 0.01 . . . . . . . 52 ARG HN . 51860 1 221 . 1 . 1 52 52 ARG C C 13 177.471 0.00 . . . . . . . 52 ARG C . 51860 1 222 . 1 . 1 52 52 ARG CA C 13 57.938 0.00 . . . . . . . 52 ARG CA . 51860 1 223 . 1 . 1 52 52 ARG CB C 13 30.230 0.00 . . . . . . . 52 ARG CB . 51860 1 224 . 1 . 1 52 52 ARG N N 15 120.460 0.13 . . . . . . . 52 ARG N . 51860 1 225 . 1 . 1 53 53 ALA H H 1 8.126 0.01 . . . . . . . 53 ALA HN . 51860 1 226 . 1 . 1 53 53 ALA C C 13 179.555 0.00 . . . . . . . 53 ALA C . 51860 1 227 . 1 . 1 53 53 ALA CA C 13 53.963 0.00 . . . . . . . 53 ALA CA . 51860 1 228 . 1 . 1 53 53 ALA CB C 13 18.383 0.03 . . . . . . . 53 ALA CB . 51860 1 229 . 1 . 1 53 53 ALA N N 15 123.669 0.05 . . . . . . . 53 ALA N . 51860 1 230 . 1 . 1 54 54 GLU H H 1 8.445 0.00 . . . . . . . 54 GLU HN . 51860 1 231 . 1 . 1 54 54 GLU C C 13 178.286 0.00 . . . . . . . 54 GLU C . 51860 1 232 . 1 . 1 54 54 GLU CA C 13 57.931 0.00 . . . . . . . 54 GLU CA . 51860 1 233 . 1 . 1 54 54 GLU CB C 13 29.496 0.00 . . . . . . . 54 GLU CB . 51860 1 234 . 1 . 1 54 54 GLU N N 15 119.920 0.03 . . . . . . . 54 GLU N . 51860 1 235 . 1 . 1 55 55 ARG H H 1 8.187 0.00 . . . . . . . 55 ARG HN . 51860 1 236 . 1 . 1 55 55 ARG C C 13 177.951 0.00 . . . . . . . 55 ARG C . 51860 1 237 . 1 . 1 55 55 ARG CA C 13 57.931 0.00 . . . . . . . 55 ARG CA . 51860 1 238 . 1 . 1 55 55 ARG CB C 13 29.663 0.00 . . . . . . . 55 ARG CB . 51860 1 239 . 1 . 1 55 55 ARG N N 15 121.445 0.06 . . . . . . . 55 ARG N . 51860 1 240 . 1 . 1 56 56 ARG H H 1 8.195 0.00 . . . . . . . 56 ARG HN . 51860 1 241 . 1 . 1 56 56 ARG C C 13 177.951 0.00 . . . . . . . 56 ARG C . 51860 1 242 . 1 . 1 56 56 ARG CA C 13 57.810 0.00 . . . . . . . 56 ARG CA . 51860 1 243 . 1 . 1 56 56 ARG CB C 13 29.948 0.00 . . . . . . . 56 ARG CB . 51860 1 244 . 1 . 1 56 56 ARG N N 15 120.738 0.12 . . . . . . . 56 ARG N . 51860 1 245 . 1 . 1 57 57 ALA H H 1 8.172 0.00 . . . . . . . 57 ALA HN . 51860 1 246 . 1 . 1 57 57 ALA C C 13 179.151 0.00 . . . . . . . 57 ALA C . 51860 1 247 . 1 . 1 57 57 ALA CA C 13 53.776 0.00 . . . . . . . 57 ALA CA . 51860 1 248 . 1 . 1 57 57 ALA CB C 13 18.277 0.00 . . . . . . . 57 ALA CB . 51860 1 249 . 1 . 1 57 57 ALA N N 15 123.592 0.05 . . . . . . . 57 ALA N . 51860 1 250 . 1 . 1 58 58 ALA H H 1 8.138 0.00 . . . . . . . 58 ALA HN . 51860 1 251 . 1 . 1 58 58 ALA C C 13 179.665 0.00 . . . . . . . 58 ALA C . 51860 1 252 . 1 . 1 58 58 ALA CA C 13 53.930 0.00 . . . . . . . 58 ALA CA . 51860 1 253 . 1 . 1 58 58 ALA CB C 13 18.344 0.00 . . . . . . . 58 ALA CB . 51860 1 254 . 1 . 1 58 58 ALA N N 15 121.995 0.07 . . . . . . . 58 ALA N . 51860 1 255 . 1 . 1 59 59 GLN H H 1 8.165 0.00 . . . . . . . 59 GLN HN . 51860 1 256 . 1 . 1 59 59 GLN C C 13 177.267 0.01 . . . . . . . 59 GLN C . 51860 1 257 . 1 . 1 59 59 GLN CA C 13 57.208 0.00 . . . . . . . 59 GLN CA . 51860 1 258 . 1 . 1 59 59 GLN CB C 13 28.601 0.00 . . . . . . . 59 GLN CB . 51860 1 259 . 1 . 1 59 59 GLN N N 15 119.155 0.04 . . . . . . . 59 GLN N . 51860 1 260 . 1 . 1 60 60 ALA H H 1 8.144 0.01 . . . . . . . 60 ALA HN . 51860 1 261 . 1 . 1 60 60 ALA C C 13 179.437 0.00 . . . . . . . 60 ALA C . 51860 1 262 . 1 . 1 60 60 ALA CA C 13 53.864 0.05 . . . . . . . 60 ALA CA . 51860 1 263 . 1 . 1 60 60 ALA CB C 13 18.282 0.03 . . . . . . . 60 ALA CB . 51860 1 264 . 1 . 1 60 60 ALA N N 15 123.778 0.07 . . . . . . . 60 ALA N . 51860 1 265 . 1 . 1 61 61 ARG H H 1 8.080 0.00 . . . . . . . 61 ARG HN . 51860 1 266 . 1 . 1 61 61 ARG C C 13 177.256 0.00 . . . . . . . 61 ARG C . 51860 1 267 . 1 . 1 61 61 ARG CA C 13 57.604 0.00 . . . . . . . 61 ARG CA . 51860 1 268 . 1 . 1 61 61 ARG CB C 13 30.222 0.00 . . . . . . . 61 ARG CB . 51860 1 269 . 1 . 1 61 61 ARG N N 15 119.588 0.02 . . . . . . . 61 ARG N . 51860 1 270 . 1 . 1 62 62 ALA H H 1 8.067 0.00 . . . . . . . 62 ALA HN . 51860 1 271 . 1 . 1 62 62 ALA C C 13 179.727 0.00 . . . . . . . 62 ALA C . 51860 1 272 . 1 . 1 62 62 ALA CA C 13 53.962 0.00 . . . . . . . 62 ALA CA . 51860 1 273 . 1 . 1 62 62 ALA CB C 13 18.371 0.00 . . . . . . . 62 ALA CB . 51860 1 274 . 1 . 1 62 62 ALA N N 15 122.871 0.03 . . . . . . . 62 ALA N . 51860 1 275 . 1 . 1 63 63 THR H H 1 8.241 0.01 . . . . . . . 63 THR HN . 51860 1 276 . 1 . 1 63 63 THR C C 13 175.359 0.00 . . . . . . . 63 THR C . 51860 1 277 . 1 . 1 63 63 THR CA C 13 64.232 0.03 . . . . . . . 63 THR CA . 51860 1 278 . 1 . 1 63 63 THR CB C 13 69.233 0.04 . . . . . . . 63 THR CB . 51860 1 279 . 1 . 1 63 63 THR N N 15 114.439 0.04 . . . . . . . 63 THR N . 51860 1 280 . 1 . 1 64 64 ALA H H 1 8.088 0.01 . . . . . . . 64 ALA HN . 51860 1 281 . 1 . 1 64 64 ALA C C 13 180.252 0.00 . . . . . . . 64 ALA C . 51860 1 282 . 1 . 1 64 64 ALA CA C 13 54.468 0.01 . . . . . . . 64 ALA CA . 51860 1 283 . 1 . 1 64 64 ALA CB C 13 18.146 0.02 . . . . . . . 64 ALA CB . 51860 1 284 . 1 . 1 64 64 ALA N N 15 125.034 0.04 . . . . . . . 64 ALA N . 51860 1 285 . 1 . 1 65 65 ILE H H 1 8.037 0.00 . . . . . . . 65 ILE HN . 51860 1 286 . 1 . 1 65 65 ILE C C 13 177.876 0.00 . . . . . . . 65 ILE C . 51860 1 287 . 1 . 1 65 65 ILE CA C 13 63.623 0.01 . . . . . . . 65 ILE CA . 51860 1 288 . 1 . 1 65 65 ILE CB C 13 38.001 0.01 . . . . . . . 65 ILE CB . 51860 1 289 . 1 . 1 65 65 ILE N N 15 119.878 0.03 . . . . . . . 65 ILE N . 51860 1 290 . 1 . 1 66 66 GLU H H 1 7.984 0.04 . . . . . . . 66 GLU HN . 51860 1 291 . 1 . 1 66 66 GLU C C 13 178.700 0.00 . . . . . . . 66 GLU C . 51860 1 292 . 1 . 1 66 66 GLU CA C 13 58.469 0.00 . . . . . . . 66 GLU CA . 51860 1 293 . 1 . 1 66 66 GLU CB C 13 29.131 0.02 . . . . . . . 66 GLU CB . 51860 1 294 . 1 . 1 66 66 GLU N N 15 122.138 0.11 . . . . . . . 66 GLU N . 51860 1 295 . 1 . 1 67 67 GLN H H 1 8.413 0.00 . . . . . . . 67 GLN HN . 51860 1 296 . 1 . 1 67 67 GLN C C 13 178.205 0.00 . . . . . . . 67 GLN C . 51860 1 297 . 1 . 1 67 67 GLN CA C 13 58.144 0.00 . . . . . . . 67 GLN CA . 51860 1 298 . 1 . 1 67 67 GLN CB C 13 27.552 0.00 . . . . . . . 67 GLN CB . 51860 1 299 . 1 . 1 67 67 GLN N N 15 119.183 0.02 . . . . . . . 67 GLN N . 51860 1 300 . 1 . 1 68 68 ALA H H 1 8.005 0.00 . . . . . . . 68 ALA HN . 51860 1 301 . 1 . 1 68 68 ALA C C 13 179.893 0.00 . . . . . . . 68 ALA C . 51860 1 302 . 1 . 1 68 68 ALA CA C 13 54.198 0.05 . . . . . . . 68 ALA CA . 51860 1 303 . 1 . 1 68 68 ALA CB C 13 18.017 0.01 . . . . . . . 68 ALA CB . 51860 1 304 . 1 . 1 68 68 ALA N N 15 122.895 0.08 . . . . . . . 68 ALA N . 51860 1 305 . 1 . 1 69 69 ARG H H 1 8.122 0.00 . . . . . . . 69 ARG HN . 51860 1 306 . 1 . 1 69 69 ARG C C 13 178.402 0.00 . . . . . . . 69 ARG C . 51860 1 307 . 1 . 1 69 69 ARG CA C 13 58.279 0.00 . . . . . . . 69 ARG CA . 51860 1 308 . 1 . 1 69 69 ARG CB C 13 30.104 0.00 . . . . . . . 69 ARG CB . 51860 1 309 . 1 . 1 69 69 ARG N N 15 119.836 0.03 . . . . . . . 69 ARG N . 51860 1 310 . 1 . 1 70 70 ARG H H 1 8.080 0.00 . . . . . . . 70 ARG HN . 51860 1 311 . 1 . 1 70 70 ARG C C 13 177.892 0.01 . . . . . . . 70 ARG C . 51860 1 312 . 1 . 1 70 70 ARG CA C 13 58.143 0.05 . . . . . . . 70 ARG CA . 51860 1 313 . 1 . 1 70 70 ARG CB C 13 30.162 0.05 . . . . . . . 70 ARG CB . 51860 1 314 . 1 . 1 70 70 ARG N N 15 119.861 0.05 . . . . . . . 70 ARG N . 51860 1 315 . 1 . 1 71 71 ALA H H 1 8.040 0.00 . . . . . . . 71 ALA HN . 51860 1 316 . 1 . 1 71 71 ALA C C 13 178.781 0.00 . . . . . . . 71 ALA C . 51860 1 317 . 1 . 1 71 71 ALA CA C 13 53.692 0.00 . . . . . . . 71 ALA CA . 51860 1 318 . 1 . 1 71 71 ALA CB C 13 18.352 0.00 . . . . . . . 71 ALA CB . 51860 1 319 . 1 . 1 71 71 ALA N N 15 122.657 0.08 . . . . . . . 71 ALA N . 51860 1 320 . 1 . 1 72 72 ALA H H 1 7.921 0.00 . . . . . . . 72 ALA HN . 51860 1 321 . 1 . 1 72 72 ALA C C 13 178.989 0.00 . . . . . . . 72 ALA C . 51860 1 322 . 1 . 1 72 72 ALA CA C 13 53.547 0.04 . . . . . . . 72 ALA CA . 51860 1 323 . 1 . 1 72 72 ALA CB C 13 18.420 0.03 . . . . . . . 72 ALA CB . 51860 1 324 . 1 . 1 72 72 ALA N N 15 121.405 0.03 . . . . . . . 72 ALA N . 51860 1 325 . 1 . 1 73 73 LYS H H 1 7.905 0.00 . . . . . . . 73 LYS HN . 51860 1 326 . 1 . 1 73 73 LYS C C 13 177.433 0.00 . . . . . . . 73 LYS C . 51860 1 327 . 1 . 1 73 73 LYS CA C 13 57.215 0.04 . . . . . . . 73 LYS CA . 51860 1 328 . 1 . 1 73 73 LYS CB C 13 32.464 0.03 . . . . . . . 73 LYS CB . 51860 1 329 . 1 . 1 73 73 LYS N N 15 119.223 0.04 . . . . . . . 73 LYS N . 51860 1 330 . 1 . 1 74 74 ARG H H 1 7.966 0.01 . . . . . . . 74 ARG HN . 51860 1 331 . 1 . 1 74 74 ARG C C 13 177.029 0.01 . . . . . . . 74 ARG C . 51860 1 332 . 1 . 1 74 74 ARG CA C 13 57.029 0.02 . . . . . . . 74 ARG CA . 51860 1 333 . 1 . 1 74 74 ARG CB C 13 30.422 0.00 . . . . . . . 74 ARG CB . 51860 1 334 . 1 . 1 74 74 ARG N N 15 120.395 0.07 . . . . . . . 74 ARG N . 51860 1 335 . 1 . 1 75 75 ARG H H 1 8.109 0.00 . . . . . . . 75 ARG HN . 51860 1 336 . 1 . 1 75 75 ARG C C 13 176.532 0.00 . . . . . . . 75 ARG C . 51860 1 337 . 1 . 1 75 75 ARG CA C 13 56.677 0.07 . . . . . . . 75 ARG CA . 51860 1 338 . 1 . 1 75 75 ARG CB C 13 30.550 0.04 . . . . . . . 75 ARG CB . 51860 1 339 . 1 . 1 75 75 ARG N N 15 121.058 0.03 . . . . . . . 75 ARG N . 51860 1 340 . 1 . 1 76 76 ALA H H 1 8.092 0.01 . . . . . . . 76 ALA HN . 51860 1 341 . 1 . 1 76 76 ALA C C 13 177.859 0.00 . . . . . . . 76 ALA C . 51860 1 342 . 1 . 1 76 76 ALA CA C 13 52.562 0.11 . . . . . . . 76 ALA CA . 51860 1 343 . 1 . 1 76 76 ALA CB C 13 18.886 0.04 . . . . . . . 76 ALA CB . 51860 1 344 . 1 . 1 76 76 ALA N N 15 124.274 0.09 . . . . . . . 76 ALA N . 51860 1 345 . 1 . 1 77 77 ARG H H 1 8.154 0.00 . . . . . . . 77 ARG HN . 51860 1 346 . 1 . 1 77 77 ARG C C 13 176.900 0.00 . . . . . . . 77 ARG C . 51860 1 347 . 1 . 1 77 77 ARG CA C 13 56.444 0.00 . . . . . . . 77 ARG CA . 51860 1 348 . 1 . 1 77 77 ARG CB C 13 30.457 0.00 . . . . . . . 77 ARG CB . 51860 1 349 . 1 . 1 77 77 ARG N N 15 119.604 0.08 . . . . . . . 77 ARG N . 51860 1 350 . 1 . 1 78 78 GLY H H 1 8.284 0.00 . . . . . . . 78 GLY HN . 51860 1 351 . 1 . 1 78 78 GLY C C 13 173.855 0.00 . . . . . . . 78 GLY C . 51860 1 352 . 1 . 1 78 78 GLY CA C 13 45.129 0.00 . . . . . . . 78 GLY CA . 51860 1 353 . 1 . 1 78 78 GLY N N 15 109.146 0.01 . . . . . . . 78 GLY N . 51860 1 354 . 1 . 1 79 79 GLN H H 1 8.104 0.00 . . . . . . . 79 GLN HN . 51860 1 355 . 1 . 1 79 79 GLN C C 13 175.708 0.00 . . . . . . . 79 GLN C . 51860 1 356 . 1 . 1 79 79 GLN CA C 13 55.578 0.01 . . . . . . . 79 GLN CA . 51860 1 357 . 1 . 1 79 79 GLN CB C 13 29.405 0.00 . . . . . . . 79 GLN CB . 51860 1 358 . 1 . 1 79 79 GLN N N 15 119.765 0.03 . . . . . . . 79 GLN N . 51860 1 359 . 1 . 1 80 80 ILE H H 1 8.196 0.00 . . . . . . . 80 ILE HN . 51860 1 360 . 1 . 1 80 80 ILE C C 13 176.254 0.00 . . . . . . . 80 ILE C . 51860 1 361 . 1 . 1 80 80 ILE CA C 13 61.014 0.03 . . . . . . . 80 ILE CA . 51860 1 362 . 1 . 1 80 80 ILE CB C 13 38.350 0.01 . . . . . . . 80 ILE CB . 51860 1 363 . 1 . 1 80 80 ILE N N 15 122.531 0.06 . . . . . . . 80 ILE N . 51860 1 364 . 1 . 1 81 81 VAL H H 1 8.250 0.00 . . . . . . . 81 VAL HN . 51860 1 365 . 1 . 1 81 81 VAL C C 13 175.874 0.00 . . . . . . . 81 VAL C . 51860 1 366 . 1 . 1 81 81 VAL CA C 13 62.105 0.00 . . . . . . . 81 VAL CA . 51860 1 367 . 1 . 1 81 81 VAL CB C 13 32.570 0.00 . . . . . . . 81 VAL CB . 51860 1 368 . 1 . 1 81 81 VAL N N 15 124.831 0.02 . . . . . . . 81 VAL N . 51860 1 369 . 1 . 1 82 82 SER H H 1 8.317 0.00 . . . . . . . 82 SER HN . 51860 1 370 . 1 . 1 82 82 SER C C 13 174.376 0.00 . . . . . . . 82 SER C . 51860 1 371 . 1 . 1 82 82 SER CA C 13 58.086 0.03 . . . . . . . 82 SER CA . 51860 1 372 . 1 . 1 82 82 SER CB C 13 63.738 0.04 . . . . . . . 82 SER CB . 51860 1 373 . 1 . 1 82 82 SER N N 15 119.604 0.03 . . . . . . . 82 SER N . 51860 1 374 . 1 . 1 83 83 GLU H H 1 8.425 0.00 . . . . . . . 83 GLU HN . 51860 1 375 . 1 . 1 83 83 GLU C C 13 176.212 0.00 . . . . . . . 83 GLU C . 51860 1 376 . 1 . 1 83 83 GLU CA C 13 56.578 0.05 . . . . . . . 83 GLU CA . 51860 1 377 . 1 . 1 83 83 GLU CB C 13 30.122 0.04 . . . . . . . 83 GLU CB . 51860 1 378 . 1 . 1 83 83 GLU N N 15 123.122 0.04 . . . . . . . 83 GLU N . 51860 1 379 . 1 . 1 84 84 GLN H H 1 8.323 0.00 . . . . . . . 84 GLN HN . 51860 1 380 . 1 . 1 84 84 GLN C C 13 175.308 0.00 . . . . . . . 84 GLN C . 51860 1 381 . 1 . 1 84 84 GLN CA C 13 55.671 0.00 . . . . . . . 84 GLN CA . 51860 1 382 . 1 . 1 84 84 GLN CB C 13 29.287 0.00 . . . . . . . 84 GLN CB . 51860 1 383 . 1 . 1 84 84 GLN N N 15 121.002 0.14 . . . . . . . 84 GLN N . 51860 1 384 . 1 . 1 85 85 ASN H H 1 8.446 0.01 . . . . . . . 85 ASN HN . 51860 1 385 . 1 . 1 85 85 ASN C C 13 173.035 0.00 . . . . . . . 85 ASN C . 51860 1 386 . 1 . 1 85 85 ASN N N 15 120.467 0.03 . . . . . . . 85 ASN N . 51860 1 387 . 1 . 1 86 86 PRO C C 13 176.458 0.00 . . . . . . . 86 PRO C . 51860 1 388 . 1 . 1 86 86 PRO CA C 13 63.114 0.01 . . . . . . . 86 PRO CA . 51860 1 389 . 1 . 1 86 86 PRO CB C 13 31.871 0.01 . . . . . . . 86 PRO CB . 51860 1 390 . 1 . 1 87 87 ALA H H 1 8.231 0.00 . . . . . . . 87 ALA HN . 51860 1 391 . 1 . 1 87 87 ALA C C 13 177.388 0.00 . . . . . . . 87 ALA C . 51860 1 392 . 1 . 1 87 87 ALA CA C 13 52.134 0.00 . . . . . . . 87 ALA CA . 51860 1 393 . 1 . 1 87 87 ALA CB C 13 18.912 0.00 . . . . . . . 87 ALA CB . 51860 1 394 . 1 . 1 87 87 ALA N N 15 123.420 0.04 . . . . . . . 87 ALA N . 51860 1 395 . 1 . 1 88 88 LYS H H 1 8.086 0.01 . . . . . . . 88 LYS HN . 51860 1 396 . 1 . 1 88 88 LYS C C 13 174.227 0.00 . . . . . . . 88 LYS C . 51860 1 397 . 1 . 1 88 88 LYS CA C 13 53.860 0.00 . . . . . . . 88 LYS CA . 51860 1 398 . 1 . 1 88 88 LYS CB C 13 32.384 0.00 . . . . . . . 88 LYS CB . 51860 1 399 . 1 . 1 88 88 LYS N N 15 121.441 0.02 . . . . . . . 88 LYS N . 51860 1 400 . 1 . 1 89 89 PRO C C 13 176.596 0.00 . . . . . . . 89 PRO C . 51860 1 401 . 1 . 1 89 89 PRO CA C 13 62.950 0.00 . . . . . . . 89 PRO CA . 51860 1 402 . 1 . 1 89 89 PRO CB C 13 31.858 0.00 . . . . . . . 89 PRO CB . 51860 1 403 . 1 . 1 90 90 ALA H H 1 8.348 0.00 . . . . . . . 90 ALA HN . 51860 1 404 . 1 . 1 90 90 ALA C C 13 177.444 0.00 . . . . . . . 90 ALA C . 51860 1 405 . 1 . 1 90 90 ALA CA C 13 52.120 0.01 . . . . . . . 90 ALA CA . 51860 1 406 . 1 . 1 90 90 ALA CB C 13 19.021 0.01 . . . . . . . 90 ALA CB . 51860 1 407 . 1 . 1 90 90 ALA N N 15 124.419 0.03 . . . . . . . 90 ALA N . 51860 1 408 . 1 . 1 91 91 ALA H H 1 8.231 0.00 . . . . . . . 91 ALA HN . 51860 1 409 . 1 . 1 91 91 ALA C C 13 177.267 0.00 . . . . . . . 91 ALA C . 51860 1 410 . 1 . 1 91 91 ALA CA C 13 52.212 0.05 . . . . . . . 91 ALA CA . 51860 1 411 . 1 . 1 91 91 ALA CB C 13 19.130 0.13 . . . . . . . 91 ALA CB . 51860 1 412 . 1 . 1 91 91 ALA N N 15 123.601 0.06 . . . . . . . 91 ALA N . 51860 1 413 . 1 . 1 92 92 ARG H H 1 8.270 0.00 . . . . . . . 92 ARG HN . 51860 1 414 . 1 . 1 92 92 ARG C C 13 176.676 0.00 . . . . . . . 92 ARG C . 51860 1 415 . 1 . 1 92 92 ARG CA C 13 56.049 0.00 . . . . . . . 92 ARG CA . 51860 1 416 . 1 . 1 92 92 ARG CB C 13 30.635 0.00 . . . . . . . 92 ARG CB . 51860 1 417 . 1 . 1 92 92 ARG N N 15 120.309 0.08 . . . . . . . 92 ARG N . 51860 1 418 . 1 . 1 93 93 GLY H H 1 8.332 0.03 . . . . . . . 93 GLY HN . 51860 1 419 . 1 . 1 93 93 GLY C C 13 173.729 0.00 . . . . . . . 93 GLY C . 51860 1 420 . 1 . 1 93 93 GLY CA C 13 45.069 0.05 . . . . . . . 93 GLY CA . 51860 1 421 . 1 . 1 93 93 GLY N N 15 110.031 0.06 . . . . . . . 93 GLY N . 51860 1 422 . 1 . 1 94 94 VAL H H 1 7.948 0.00 . . . . . . . 94 VAL HN . 51860 1 423 . 1 . 1 94 94 VAL C C 13 176.116 0.00 . . . . . . . 94 VAL C . 51860 1 424 . 1 . 1 94 94 VAL CA C 13 62.174 0.03 . . . . . . . 94 VAL CA . 51860 1 425 . 1 . 1 94 94 VAL CB C 13 32.541 0.01 . . . . . . . 94 VAL CB . 51860 1 426 . 1 . 1 94 94 VAL N N 15 119.726 0.02 . . . . . . . 94 VAL N . 51860 1 427 . 1 . 1 95 95 VAL H H 1 8.240 0.00 . . . . . . . 95 VAL HN . 51860 1 428 . 1 . 1 95 95 VAL C C 13 175.878 0.00 . . . . . . . 95 VAL C . 51860 1 429 . 1 . 1 95 95 VAL CA C 13 62.165 0.03 . . . . . . . 95 VAL CA . 51860 1 430 . 1 . 1 95 95 VAL CB C 13 32.477 0.03 . . . . . . . 95 VAL CB . 51860 1 431 . 1 . 1 95 95 VAL N N 15 125.059 0.03 . . . . . . . 95 VAL N . 51860 1 432 . 1 . 1 96 96 ARG H H 1 8.433 0.00 . . . . . . . 96 ARG HN . 51860 1 433 . 1 . 1 96 96 ARG C C 13 176.396 0.00 . . . . . . . 96 ARG C . 51860 1 434 . 1 . 1 96 96 ARG CA C 13 55.955 0.05 . . . . . . . 96 ARG CA . 51860 1 435 . 1 . 1 96 96 ARG CB C 13 30.746 0.03 . . . . . . . 96 ARG CB . 51860 1 436 . 1 . 1 96 96 ARG N N 15 125.786 0.04 . . . . . . . 96 ARG N . 51860 1 437 . 1 . 1 97 97 GLY H H 1 8.369 0.00 . . . . . . . 97 GLY HN . 51860 1 438 . 1 . 1 97 97 GLY C C 13 173.690 0.00 . . . . . . . 97 GLY C . 51860 1 439 . 1 . 1 97 97 GLY CA C 13 45.035 0.00 . . . . . . . 97 GLY CA . 51860 1 440 . 1 . 1 97 97 GLY N N 15 110.186 0.09 . . . . . . . 97 GLY N . 51860 1 441 . 1 . 1 98 98 LEU H H 1 8.078 0.00 . . . . . . . 98 LEU HN . 51860 1 442 . 1 . 1 98 98 LEU C C 13 176.374 0.00 . . . . . . . 98 LEU C . 51860 1 443 . 1 . 1 98 98 LEU CA C 13 55.191 0.02 . . . . . . . 98 LEU CA . 51860 1 444 . 1 . 1 98 98 LEU CB C 13 42.368 0.01 . . . . . . . 98 LEU CB . 51860 1 445 . 1 . 1 98 98 LEU N N 15 122.107 0.02 . . . . . . . 98 LEU N . 51860 1 446 . 1 . 1 99 99 LYS H H 1 7.808 0.00 . . . . . . . 99 LYS HN . 51860 1 447 . 1 . 1 99 99 LYS C C 13 181.023 0.00 . . . . . . . 99 LYS C . 51860 1 448 . 1 . 1 99 99 LYS CA C 13 57.466 0.00 . . . . . . . 99 LYS CA . 51860 1 449 . 1 . 1 99 99 LYS CB C 13 33.622 0.00 . . . . . . . 99 LYS CB . 51860 1 450 . 1 . 1 99 99 LYS N N 15 126.428 0.01 . . . . . . . 99 LYS N . 51860 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51860 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name '1H-15N heteronuclear nOes of the N-terminal domain of M. tuberculosis FtsQ' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800.233 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 7 '1H-15N heteronoe' . . . 51860 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 51860 1 2 $software_2 . . 51860 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 MET N N 15 . 1 1 1 1 MET H H 1 -0.140632724 0.004218982 . . . . . . . . . . 51860 1 2 . 1 1 2 2 THR N N 15 . 1 1 2 2 THR H H 1 -0.02191601 0.00065748 . . . . . . . . . . 51860 1 3 . 1 1 6 6 GLU N N 15 . 1 1 6 6 GLU H H 1 0.414214504 0.012426435 . . . . . . . . . . 51860 1 4 . 1 1 9 9 GLN N N 15 . 1 1 9 9 GLN H H 1 0.417644878 0.012529346 . . . . . . . . . . 51860 1 5 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.277500594 0.008325018 . . . . . . . . . . 51860 1 6 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.12808005 0.003842402 . . . . . . . . . . 51860 1 7 . 1 1 12 12 ARG N N 15 . 1 1 12 12 ARG H H 1 0.280197322 0.00840592 . . . . . . . . . . 51860 1 8 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.352234359 0.010567031 . . . . . . . . . . 51860 1 9 . 1 1 14 14 ALA N N 15 . 1 1 14 14 ALA H H 1 0.148801291 0.004464039 . . . . . . . . . . 51860 1 10 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.336884011 0.01010652 . . . . . . . . . . 51860 1 11 . 1 1 16 16 ASP N N 15 . 1 1 16 16 ASP H H 1 0.491429151 0.014742875 . . . . . . . . . . 51860 1 12 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.156751551 0.004702547 . . . . . . . . . . 51860 1 13 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.339960239 0.010198807 . . . . . . . . . . 51860 1 14 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.398084654 0.01194254 . . . . . . . . . . 51860 1 15 . 1 1 20 20 GLU N N 15 . 1 1 20 20 GLU H H 1 0.481332083 0.014439962 . . . . . . . . . . 51860 1 16 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.269287212 0.008078616 . . . . . . . . . . 51860 1 17 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.282524594 0.008475738 . . . . . . . . . . 51860 1 18 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.28811095 0.008643328 . . . . . . . . . . 51860 1 19 . 1 1 24 24 THR N N 15 . 1 1 24 24 THR H H 1 0.24857324 0.007457197 . . . . . . . . . . 51860 1 20 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.322050649 0.009661519 . . . . . . . . . . 51860 1 21 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.265053243 0.007951597 . . . . . . . . . . 51860 1 22 . 1 1 28 28 ALA N N 15 . 1 1 28 28 ALA H H 1 0.14267307 0.004280192 . . . . . . . . . . 51860 1 23 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.265195369 0.007955861 . . . . . . . . . . 51860 1 24 . 1 1 30 30 GLU N N 15 . 1 1 30 30 GLU H H 1 0.157095491 0.004712865 . . . . . . . . . . 51860 1 25 . 1 1 31 31 SER N N 15 . 1 1 31 31 SER H H 1 0.151501642 0.004545049 . . . . . . . . . . 51860 1 26 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.243249481 0.007297484 . . . . . . . . . . 51860 1 27 . 1 1 33 33 ASP N N 15 . 1 1 33 33 ASP H H 1 0.355415861 0.010662476 . . . . . . . . . . 51860 1 28 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.305939005 0.00917817 . . . . . . . . . . 51860 1 29 . 1 1 36 36 ALA N N 15 . 1 1 36 36 ALA H H 1 0.299307724 0.008979232 . . . . . . . . . . 51860 1 30 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 0.437654321 0.01312963 . . . . . . . . . . 51860 1 31 . 1 1 41 41 PHE N N 15 . 1 1 41 41 PHE H H 1 0.375642546 0.011269276 . . . . . . . . . . 51860 1 32 . 1 1 42 42 GLU N N 15 . 1 1 42 42 GLU H H 1 0.508014572 0.015240437 . . . . . . . . . . 51860 1 33 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.374911074 0.011247332 . . . . . . . . . . 51860 1 34 . 1 1 45 45 ARG N N 15 . 1 1 45 45 ARG H H 1 0.348956922 0.010468708 . . . . . . . . . . 51860 1 35 . 1 1 46 46 ARG N N 15 . 1 1 46 46 ARG H H 1 0.471814445 0.014154433 . . . . . . . . . . 51860 1 36 . 1 1 47 47 ARG N N 15 . 1 1 47 47 ARG H H 1 0.590519942 0.017715598 . . . . . . . . . . 51860 1 37 . 1 1 49 49 ARG N N 15 . 1 1 49 49 ARG H H 1 0.418453541 0.012553606 . . . . . . . . . . 51860 1 38 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.478188846 0.014345665 . . . . . . . . . . 51860 1 39 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.559216193 0.016776486 . . . . . . . . . . 51860 1 40 . 1 1 52 52 ARG N N 15 . 1 1 52 52 ARG H H 1 0.548022599 0.016440678 . . . . . . . . . . 51860 1 41 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.584415584 0.017532468 . . . . . . . . . . 51860 1 42 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.531555856 0.015946676 . . . . . . . . . . 51860 1 43 . 1 1 55 55 ARG N N 15 . 1 1 55 55 ARG H H 1 0.543580936 0.016307428 . . . . . . . . . . 51860 1 44 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.594758065 0.017842742 . . . . . . . . . . 51860 1 45 . 1 1 57 57 ALA N N 15 . 1 1 57 57 ALA H H 1 0.560344828 0.016810345 . . . . . . . . . . 51860 1 46 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.397111913 0.011913357 . . . . . . . . . . 51860 1 47 . 1 1 59 59 GLN N N 15 . 1 1 59 59 GLN H H 1 0.5 0.015 . . . . . . . . . . 51860 1 48 . 1 1 60 60 ALA N N 15 . 1 1 60 60 ALA H H 1 0.598467107 0.017954013 . . . . . . . . . . 51860 1 49 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.459510006 0.0137853 . . . . . . . . . . 51860 1 50 . 1 1 62 62 ALA N N 15 . 1 1 62 62 ALA H H 1 0.582860386 0.017485812 . . . . . . . . . . 51860 1 51 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.675265018 0.020257951 . . . . . . . . . . 51860 1 52 . 1 1 64 64 ALA N N 15 . 1 1 64 64 ALA H H 1 0.703062047 0.021091861 . . . . . . . . . . 51860 1 53 . 1 1 65 65 ILE N N 15 . 1 1 65 65 ILE H H 1 0.56837319 0.017051196 . . . . . . . . . . 51860 1 54 . 1 1 66 66 GLU N N 15 . 1 1 66 66 GLU H H 1 0.643448415 0.019303452 . . . . . . . . . . 51860 1 55 . 1 1 67 67 GLN N N 15 . 1 1 67 67 GLN H H 1 0.622525466 0.018675764 . . . . . . . . . . 51860 1 56 . 1 1 68 68 ALA N N 15 . 1 1 68 68 ALA H H 1 0.622779711 0.018683391 . . . . . . . . . . 51860 1 57 . 1 1 69 69 ARG N N 15 . 1 1 69 69 ARG H H 1 0.425618632 0.012768559 . . . . . . . . . . 51860 1 58 . 1 1 70 70 ARG N N 15 . 1 1 70 70 ARG H H 1 0.454881657 0.01364645 . . . . . . . . . . 51860 1 59 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.498071849 0.014942155 . . . . . . . . . . 51860 1 60 . 1 1 72 72 ALA N N 15 . 1 1 72 72 ALA H H 1 0.389368591 0.011681058 . . . . . . . . . . 51860 1 61 . 1 1 73 73 LYS N N 15 . 1 1 73 73 LYS H H 1 0.510597912 0.015317937 . . . . . . . . . . 51860 1 62 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.433708681 0.01301126 . . . . . . . . . . 51860 1 63 . 1 1 75 75 ARG N N 15 . 1 1 75 75 ARG H H 1 0.384900146 0.011547004 . . . . . . . . . . 51860 1 64 . 1 1 76 76 ALA N N 15 . 1 1 76 76 ALA H H 1 0.327112798 0.009813384 . . . . . . . . . . 51860 1 65 . 1 1 77 77 ARG N N 15 . 1 1 77 77 ARG H H 1 0.380397506 0.011411925 . . . . . . . . . . 51860 1 66 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.289590747 0.008687722 . . . . . . . . . . 51860 1 67 . 1 1 79 79 GLN N N 15 . 1 1 79 79 GLN H H 1 0.327997275 0.009839918 . . . . . . . . . . 51860 1 68 . 1 1 80 80 ILE N N 15 . 1 1 80 80 ILE H H 1 0.158502538 0.004755076 . . . . . . . . . . 51860 1 69 . 1 1 81 81 VAL N N 15 . 1 1 81 81 VAL H H 1 0.188712871 0.005661386 . . . . . . . . . . 51860 1 70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.171465186 0.005143956 . . . . . . . . . . 51860 1 71 . 1 1 83 83 GLU N N 15 . 1 1 83 83 GLU H H 1 0.123307146 0.003699214 . . . . . . . . . . 51860 1 72 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 0.150256832 0.004507705 . . . . . . . . . . 51860 1 73 . 1 1 85 85 ASN N N 15 . 1 1 85 85 ASN H H 1 -0.035458638 0.001063759 . . . . . . . . . . 51860 1 74 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.122468722 0.003674062 . . . . . . . . . . 51860 1 75 . 1 1 88 88 LYS N N 15 . 1 1 88 88 LYS H H 1 0.003473136 0.000104194 . . . . . . . . . . 51860 1 76 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 -0.090168924 0.002705068 . . . . . . . . . . 51860 1 77 . 1 1 91 91 ALA N N 15 . 1 1 91 91 ALA H H 1 -0.0005682 0.000017046 . . . . . . . . . . 51860 1 78 . 1 1 92 92 ARG N N 15 . 1 1 92 92 ARG H H 1 0.205201486 0.006156045 . . . . . . . . . . 51860 1 79 . 1 1 93 93 GLY N N 15 . 1 1 93 93 GLY H H 1 -0.270670052 0.008120102 . . . . . . . . . . 51860 1 80 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 -0.091673223 0.002750197 . . . . . . . . . . 51860 1 81 . 1 1 95 95 VAL N N 15 . 1 1 95 95 VAL H H 1 -0.442028986 0.01326087 . . . . . . . . . . 51860 1 82 . 1 1 96 96 ARG N N 15 . 1 1 96 96 ARG H H 1 -0.444256976 0.013327709 . . . . . . . . . . 51860 1 83 . 1 1 97 97 GLY N N 15 . 1 1 97 97 GLY H H 1 -1.283154122 0.038494624 . . . . . . . . . . 51860 1 84 . 1 1 98 98 LEU N N 15 . 1 1 98 98 LEU H H 1 -0.575577949 0.017267338 . . . . . . . . . . 51860 1 85 . 1 1 99 99 LYS N N 15 . 1 1 99 99 LYS H H 1 -1.17718888 0.035315666 . . . . . . . . . . 51860 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51860 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name '15N T1 relaxation times of the N-terminal domain of M. tuberculosis FtsQ' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800.233 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 8 'T1/R1 relaxation' . . . 51860 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 51860 1 2 $software_2 . . 51860 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 1 1 MET N N 15 745.7 23 . . . . . 51860 1 2 . 1 1 2 2 THR N N 15 670.1 17.5 . . . . . 51860 1 3 . 1 1 3 3 GLU N N 15 706.7 6.14 . . . . . 51860 1 4 . 1 1 6 6 GLU N N 15 557.8 7.84 . . . . . 51860 1 5 . 1 1 7 7 ASP N N 15 628.8 21.9 . . . . . 51860 1 6 . 1 1 9 9 GLN N N 15 695.9 8.45 . . . . . 51860 1 7 . 1 1 10 10 ILE N N 15 614.7 86.6 . . . . . 51860 1 8 . 1 1 11 11 GLU N N 15 685.2 2.55 . . . . . 51860 1 9 . 1 1 12 12 ARG N N 15 720.7 6.27 . . . . . 51860 1 10 . 1 1 13 13 VAL N N 15 725.5 4.38 . . . . . 51860 1 11 . 1 1 14 14 ALA N N 15 741.1 3.84 . . . . . 51860 1 12 . 1 1 15 15 ASP N N 15 764.9 10.9 . . . . . 51860 1 13 . 1 1 16 16 ASP N N 15 704.2 6.58 . . . . . 51860 1 14 . 1 1 17 17 ALA N N 15 703 5.01 . . . . . 51860 1 15 . 1 1 18 18 ALA N N 15 737.9 3.33 . . . . . 51860 1 16 . 1 1 19 19 ASP N N 15 703.8 3.88 . . . . . 51860 1 17 . 1 1 20 20 GLU N N 15 682.9 4.03 . . . . . 51860 1 18 . 1 1 21 21 GLU N N 15 693.7 5.89 . . . . . 51860 1 19 . 1 1 22 22 ALA N N 15 712.2 3.46 . . . . . 51860 1 20 . 1 1 23 23 VAL N N 15 752.3 6.97 . . . . . 51860 1 21 . 1 1 24 24 THR N N 15 743.8 8.08 . . . . . 51860 1 22 . 1 1 25 25 GLU N N 15 736.5 4.68 . . . . . 51860 1 23 . 1 1 27 27 LEU N N 15 719.4 7.49 . . . . . 51860 1 24 . 1 1 28 28 ALA N N 15 770.8 7.71 . . . . . 51860 1 25 . 1 1 29 29 THR N N 15 811.1 12.3 . . . . . 51860 1 26 . 1 1 31 31 SER N N 15 751.1 14.7 . . . . . 51860 1 27 . 1 1 32 32 LYS N N 15 755.3 12.5 . . . . . 51860 1 28 . 1 1 33 33 ASP N N 15 733.5 13.4 . . . . . 51860 1 29 . 1 1 34 34 GLU N N 15 758.2 6.3 . . . . . 51860 1 30 . 1 1 36 36 ALA N N 15 691.2 4.07 . . . . . 51860 1 31 . 1 1 37 37 GLU N N 15 685.9 5.96 . . . . . 51860 1 32 . 1 1 40 40 GLU N N 15 654.1 6.72 . . . . . 51860 1 33 . 1 1 41 41 PHE N N 15 732.9 7.98 . . . . . 51860 1 34 . 1 1 42 42 GLU N N 15 720.3 7.97 . . . . . 51860 1 35 . 1 1 43 43 GLY N N 15 726.8 6.44 . . . . . 51860 1 36 . 1 1 47 47 ARG N N 15 783.5 4.13 . . . . . 51860 1 37 . 1 1 49 49 ARG N N 15 831.6 19.3 . . . . . 51860 1 38 . 1 1 50 50 ARG N N 15 833.3 24.4 . . . . . 51860 1 39 . 1 1 52 52 ARG N N 15 903.4 20.6 . . . . . 51860 1 40 . 1 1 53 53 ALA N N 15 866.6 13.1 . . . . . 51860 1 41 . 1 1 54 54 GLU N N 15 856.3 16.7 . . . . . 51860 1 42 . 1 1 55 55 ARG N N 15 853.6 18 . . . . . 51860 1 43 . 1 1 56 56 ARG N N 15 883.8 23.1 . . . . . 51860 1 44 . 1 1 57 57 ALA N N 15 853.4 18.9 . . . . . 51860 1 45 . 1 1 58 58 ALA N N 15 913.7 47.3 . . . . . 51860 1 46 . 1 1 59 59 GLN N N 15 898 17.9 . . . . . 51860 1 47 . 1 1 60 60 ALA N N 15 843.7 9.63 . . . . . 51860 1 48 . 1 1 61 61 ARG N N 15 913.8 17 . . . . . 51860 1 49 . 1 1 62 62 ALA N N 15 924.3 22.4 . . . . . 51860 1 50 . 1 1 63 63 THR N N 15 874.6 14.7 . . . . . 51860 1 51 . 1 1 64 64 ALA N N 15 868.4 25 . . . . . 51860 1 52 . 1 1 65 65 ILE N N 15 822.4 11.7 . . . . . 51860 1 53 . 1 1 66 66 GLU N N 15 818.9 7.75 . . . . . 51860 1 54 . 1 1 67 67 GLN N N 15 813 8.44 . . . . . 51860 1 55 . 1 1 68 68 ALA N N 15 814.9 11 . . . . . 51860 1 56 . 1 1 69 69 ARG N N 15 814.3 10.3 . . . . . 51860 1 57 . 1 1 71 71 ALA N N 15 818.6 10.8 . . . . . 51860 1 58 . 1 1 72 72 ALA N N 15 819.8 10.2 . . . . . 51860 1 59 . 1 1 73 73 LYS N N 15 839.8 19.5 . . . . . 51860 1 60 . 1 1 74 74 ARG N N 15 846.6 12.4 . . . . . 51860 1 61 . 1 1 75 75 ARG N N 15 791.6 20.7 . . . . . 51860 1 62 . 1 1 76 76 ALA N N 15 806.8 18.1 . . . . . 51860 1 63 . 1 1 77 77 ARG N N 15 850.1 29.1 . . . . . 51860 1 64 . 1 1 78 78 GLY N N 15 845.2 60.4 . . . . . 51860 1 65 . 1 1 79 79 GLN N N 15 838.3 13.5 . . . . . 51860 1 66 . 1 1 80 80 ILE N N 15 781.5 7.76 . . . . . 51860 1 67 . 1 1 81 81 VAL N N 15 749.6 7.28 . . . . . 51860 1 68 . 1 1 82 82 SER N N 15 792.5 8.59 . . . . . 51860 1 69 . 1 1 83 83 GLU N N 15 799.4 14.3 . . . . . 51860 1 70 . 1 1 84 84 GLN N N 15 781 8.11 . . . . . 51860 1 71 . 1 1 85 85 ASN N N 15 837.6 26.4 . . . . . 51860 1 72 . 1 1 87 87 ALA N N 15 777.2 11.5 . . . . . 51860 1 73 . 1 1 88 88 LYS N N 15 805.1 11.2 . . . . . 51860 1 74 . 1 1 90 90 ALA N N 15 803.7 11 . . . . . 51860 1 75 . 1 1 91 91 ALA N N 15 881.1 6.88 . . . . . 51860 1 76 . 1 1 92 92 ARG N N 15 809.4 8.11 . . . . . 51860 1 77 . 1 1 93 93 GLY N N 15 985.6 80.8 . . . . . 51860 1 78 . 1 1 94 94 VAL N N 15 877.7 8.48 . . . . . 51860 1 79 . 1 1 95 95 VAL N N 15 920.7 8.8 . . . . . 51860 1 80 . 1 1 96 96 ARG N N 15 861.3 24.8 . . . . . 51860 1 81 . 1 1 97 97 GLY N N 15 959.5 94.6 . . . . . 51860 1 82 . 1 1 98 98 LEU N N 15 1096 16.7 . . . . . 51860 1 83 . 1 1 99 99 LYS N N 15 1273 9.94 . . . . . 51860 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51860 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name '15N T2 relaxation times of the N-terminal domain of M. tuberculosis FtsQ' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'monoethylene glycol' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800.233 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 9 'T2/R2 relaxation' . . . 51860 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 51860 1 2 $software_2 . . 51860 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 MET N N 15 344.0479139 18.05252604 . . . . . . . 51860 1 2 . 1 1 2 2 THR N N 15 295.5248776 14.00443721 . . . . . . . 51860 1 3 . 1 1 6 6 GLU N N 15 212.5039737 5.901279104 . . . . . . . 51860 1 4 . 1 1 9 9 GLN N N 15 235.1884308 8.009212018 . . . . . . . 51860 1 5 . 1 1 10 10 ILE N N 15 237.3474598 7.220244139 . . . . . . . 51860 1 6 . 1 1 11 11 GLU N N 15 242.5093965 3.908015756 . . . . . . . 51860 1 7 . 1 1 12 12 ARG N N 15 277.5035429 9.406473168 . . . . . . . 51860 1 8 . 1 1 13 13 VAL N N 15 241.7355669 4.506460063 . . . . . . . 51860 1 9 . 1 1 14 14 ALA N N 15 227.5750013 14.16187776 . . . . . . . 51860 1 10 . 1 1 15 15 ASP N N 15 180.8916261 2.449773182 . . . . . . . 51860 1 11 . 1 1 16 16 ASP N N 15 150.2125863 1.967709183 . . . . . . . 51860 1 12 . 1 1 17 17 ALA N N 15 152.3855355 2.773195928 . . . . . . . 51860 1 13 . 1 1 18 18 ALA N N 15 147.8841875 4.560943332 . . . . . . . 51860 1 14 . 1 1 19 19 ASP N N 15 166.3920859 2.76641051 . . . . . . . 51860 1 15 . 1 1 20 20 GLU N N 15 165.9214629 2.33089658 . . . . . . . 51860 1 16 . 1 1 21 21 GLU N N 15 188.2860441 3.457415622 . . . . . . . 51860 1 17 . 1 1 22 22 ALA N N 15 232.2657711 5.651174438 . . . . . . . 51860 1 18 . 1 1 23 23 VAL N N 15 254.9100548 4.137332264 . . . . . . . 51860 1 19 . 1 1 24 24 THR N N 15 246.1669622 5.388534299 . . . . . . . 51860 1 20 . 1 1 25 25 GLU N N 15 233.9960472 10.04098082 . . . . . . . 51860 1 21 . 1 1 27 27 LEU N N 15 245.193774 5.858552842 . . . . . . . 51860 1 22 . 1 1 28 28 ALA N N 15 306.6950174 11.66587195 . . . . . . . 51860 1 23 . 1 1 29 29 THR N N 15 254.5846696 15.26739003 . . . . . . . 51860 1 24 . 1 1 30 30 GLU N N 15 228.2355146 5.351813543 . . . . . . . 51860 1 25 . 1 1 31 31 SER N N 15 261.6926354 9.419310704 . . . . . . . 51860 1 26 . 1 1 32 32 LYS N N 15 281.5216005 7.589731315 . . . . . . . 51860 1 27 . 1 1 33 33 ASP N N 15 222.6136965 8.141718692 . . . . . . . 51860 1 28 . 1 1 34 34 GLU N N 15 165.2672205 3.539712379 . . . . . . . 51860 1 29 . 1 1 36 36 ALA N N 15 206.9450883 7.923769645 . . . . . . . 51860 1 30 . 1 1 37 37 GLU N N 15 196.2253019 5.969366291 . . . . . . . 51860 1 31 . 1 1 41 41 PHE N N 15 187.6846072 5.209145516 . . . . . . . 51860 1 32 . 1 1 42 42 GLU N N 15 160.2826517 4.189737146 . . . . . . . 51860 1 33 . 1 1 43 43 GLY N N 15 155.975948 9.058229093 . . . . . . . 51860 1 34 . 1 1 47 47 ARG N N 15 106.7589138 2.410957508 . . . . . . . 51860 1 35 . 1 1 49 49 ARG N N 15 125.1300867 5.703624705 . . . . . . . 51860 1 36 . 1 1 50 50 ARG N N 15 107.4930118 3.719976502 . . . . . . . 51860 1 37 . 1 1 52 52 ARG N N 15 74.27872507 2.896779761 . . . . . . . 51860 1 38 . 1 1 53 53 ALA N N 15 70.31829305 4.193917293 . . . . . . . 51860 1 39 . 1 1 54 54 GLU N N 15 90.93917114 1.729968465 . . . . . . . 51860 1 40 . 1 1 55 55 ARG N N 15 94.76933244 3.916021139 . . . . . . . 51860 1 41 . 1 1 56 56 ARG N N 15 78.06887132 2.790617584 . . . . . . . 51860 1 42 . 1 1 57 57 ALA N N 15 89.91140692 3.59768293 . . . . . . . 51860 1 43 . 1 1 58 58 ALA N N 15 120.1300009 9.24896321 . . . . . . . 51860 1 44 . 1 1 59 59 GLN N N 15 92.30322615 1.096035778 . . . . . . . 51860 1 45 . 1 1 60 60 ALA N N 15 81.9103002 1.979791717 . . . . . . . 51860 1 46 . 1 1 61 61 ARG N N 15 90.83898164 2.886756482 . . . . . . . 51860 1 47 . 1 1 62 62 ALA N N 15 60.68385725 3.427028737 . . . . . . . 51860 1 48 . 1 1 63 63 THR N N 15 79.92581408 3.363084154 . . . . . . . 51860 1 49 . 1 1 64 64 ALA N N 15 61.33054938 1.196380893 . . . . . . . 51860 1 50 . 1 1 65 65 ILE N N 15 85.25760921 0.950946666 . . . . . . . 51860 1 51 . 1 1 66 66 GLU N N 15 70.47902045 1.462372093 . . . . . . . 51860 1 52 . 1 1 67 67 GLN N N 15 84.25692543 1.365682701 . . . . . . . 51860 1 53 . 1 1 68 68 ALA N N 15 77.68367751 1.780008621 . . . . . . . 51860 1 54 . 1 1 69 69 ARG N N 15 104.2943247 3.689598441 . . . . . . . 51860 1 55 . 1 1 71 71 ALA N N 15 86.6517789 1.917270514 . . . . . . . 51860 1 56 . 1 1 72 72 ALA N N 15 132.987799 3.824705365 . . . . . . . 51860 1 57 . 1 1 73 73 LYS N N 15 110.9320849 3.070696892 . . . . . . . 51860 1 58 . 1 1 74 74 ARG N N 15 114.4589704 0.901353675 . . . . . . . 51860 1 59 . 1 1 75 75 ARG N N 15 118.1823046 5.211941057 . . . . . . . 51860 1 60 . 1 1 76 76 ALA N N 15 182.7572603 8.169637364 . . . . . . . 51860 1 61 . 1 1 77 77 ARG N N 15 171.4364265 4.516649577 . . . . . . . 51860 1 62 . 1 1 78 78 GLY N N 15 342.7177797 99.26008815 . . . . . . . 51860 1 63 . 1 1 79 79 GLN N N 15 244.3775525 9.188311921 . . . . . . . 51860 1 64 . 1 1 80 80 ILE N N 15 319.4173544 7.500795684 . . . . . . . 51860 1 65 . 1 1 81 81 VAL N N 15 336.7933147 14.34979532 . . . . . . . 51860 1 66 . 1 1 82 82 SER N N 15 276.1148253 12.09253835 . . . . . . . 51860 1 67 . 1 1 83 83 GLU N N 15 368.2066377 19.22216147 . . . . . . . 51860 1 68 . 1 1 84 84 GLN N N 15 322.9279873 14.45770446 . . . . . . . 51860 1 69 . 1 1 85 85 ASN N N 15 312.0500255 25.42661703 . . . . . . . 51860 1 70 . 1 1 88 88 LYS N N 15 476.3489947 30.65169325 . . . . . . . 51860 1 71 . 1 1 90 90 ALA N N 15 422.8895966 15.00139445 . . . . . . . 51860 1 72 . 1 1 91 91 ALA N N 15 480.4962485 33.2411508 . . . . . . . 51860 1 73 . 1 1 92 92 ARG N N 15 215.2480875 8.455920795 . . . . . . . 51860 1 74 . 1 1 93 93 GLY N N 15 321.2636324 56.89572995 . . . . . . . 51860 1 75 . 1 1 94 94 VAL N N 15 600.3727162 40.2963374 . . . . . . . 51860 1 76 . 1 1 95 95 VAL N N 15 632.8497746 47.94735816 . . . . . . . 51860 1 77 . 1 1 96 96 ARG N N 15 464.9171065 62.42997823 . . . . . . . 51860 1 78 . 1 1 97 97 GLY N N 15 351.2986335 65.23111806 . . . . . . . 51860 1 79 . 1 1 98 98 LEU N N 15 419.272285 34.43466476 . . . . . . . 51860 1 80 . 1 1 99 99 LYS N N 15 303.4710211 21.68693462 . . . . . . . 51860 1 stop_ save_