data_25879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25879 _Entry.Title ; Backbone assignment of Apo C-terminal F2-TnC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-04 _Entry.Accession_date 2015-11-12 _Entry.Last_release_date 2016-01-29 _Entry.Original_release_date 2016-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Domenico Sanfelice . . . . 25879 2 Annalisa Pastore . . . . 25879 3 Belinda Bullard . . . . 25879 4 Miguel Adrover . . . . 25879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 25879 '15N chemical shifts' 68 25879 '1H chemical shifts' 68 25879 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 3 . . 2016-10-19 2015-11-04 update BMRB 'update entry citation' 25879 2 . . 2016-07-22 2015-11-04 update BMRB 'update entry citation' 25879 1 . . 2016-01-29 2015-11-04 original author 'original release' 25879 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25875 'Backbone assignment of Calcium loaded C-terminus of Troponin C isoform 2' 25879 BMRB 25878 'Holo N-terminal TnC F2 backbone assignment' 25879 BMRB 25880 'Backbone assignment of N-terminal fragment of F2-TnC from Lethocerus' 25879 BMRB 25896 'Backbone Assignment of Apo Troponin C from Lethocerus Indicus' 25879 BMRB 25897 'Holo F2 TnC' 25879 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25879 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27226601 _Citation.Full_citation . _Citation.Title ; Towards Understanding the Molecular Bases of Stretch Activation: A Structural comparison of the Two Troponin C Isoforms of Lethocerus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 31 _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 16090 _Citation.Page_last 16099 _Citation.Year 2016 _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 Domenico Sanfelice . . . . 25879 1 2 Annalisa Pastore . . . . 25879 1 3 Belinda Bullard . . . . 25879 1 4 Miguel Adrover . . . . 25879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25879 _Assembly.ID 1 _Assembly.Name 'C-terminus F2 TnC' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'C-terminus F2 TnC' 1 $Apo_C-term A . yes native no no . . . 25879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Apo_C-term _Entity.Sf_category entity _Entity.Sf_framecode Apo_C-term _Entity.Entry_ID 25879 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Apo_C-term _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 ; GMMEELREAFRLYDKDGNGY ITTEVLREILKELDDKITPE DLDMMIQEIDSDGSGTVDFD EFMEVMIGGDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'starting residue 88' _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C terminus' _Entity.Mutation none _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 88 GLY . 25879 1 2 89 MET . 25879 1 3 90 MET . 25879 1 4 91 GLU . 25879 1 5 92 GLU . 25879 1 6 93 LEU . 25879 1 7 94 ARG . 25879 1 8 95 GLU . 25879 1 9 96 ALA . 25879 1 10 97 PHE . 25879 1 11 98 ARG . 25879 1 12 99 LEU . 25879 1 13 100 TYR . 25879 1 14 101 ASP . 25879 1 15 102 LYS . 25879 1 16 103 ASP . 25879 1 17 104 GLY . 25879 1 18 105 ASN . 25879 1 19 106 GLY . 25879 1 20 107 TYR . 25879 1 21 108 ILE . 25879 1 22 109 THR . 25879 1 23 110 THR . 25879 1 24 111 GLU . 25879 1 25 112 VAL . 25879 1 26 113 LEU . 25879 1 27 114 ARG . 25879 1 28 115 GLU . 25879 1 29 116 ILE . 25879 1 30 117 LEU . 25879 1 31 118 LYS . 25879 1 32 119 GLU . 25879 1 33 120 LEU . 25879 1 34 121 ASP . 25879 1 35 122 ASP . 25879 1 36 123 LYS . 25879 1 37 124 ILE . 25879 1 38 125 THR . 25879 1 39 126 PRO . 25879 1 40 127 GLU . 25879 1 41 128 ASP . 25879 1 42 129 LEU . 25879 1 43 130 ASP . 25879 1 44 131 MET . 25879 1 45 132 MET . 25879 1 46 133 ILE . 25879 1 47 134 GLN . 25879 1 48 135 GLU . 25879 1 49 136 ILE . 25879 1 50 137 ASP . 25879 1 51 138 SER . 25879 1 52 139 ASP . 25879 1 53 140 GLY . 25879 1 54 141 SER . 25879 1 55 142 GLY . 25879 1 56 143 THR . 25879 1 57 144 VAL . 25879 1 58 145 ASP . 25879 1 59 146 PHE . 25879 1 60 147 ASP . 25879 1 61 148 GLU . 25879 1 62 149 PHE . 25879 1 63 150 MET . 25879 1 64 151 GLU . 25879 1 65 152 VAL . 25879 1 66 153 MET . 25879 1 67 154 ILE . 25879 1 68 155 GLY . 25879 1 69 156 GLY . 25879 1 70 157 ASP . 25879 1 71 158 GLU . 25879 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 . GLY 1 1 25879 1 . MET 2 2 25879 1 . MET 3 3 25879 1 . GLU 4 4 25879 1 . GLU 5 5 25879 1 . LEU 6 6 25879 1 . ARG 7 7 25879 1 . GLU 8 8 25879 1 . ALA 9 9 25879 1 . PHE 10 10 25879 1 . ARG 11 11 25879 1 . LEU 12 12 25879 1 . TYR 13 13 25879 1 . ASP 14 14 25879 1 . LYS 15 15 25879 1 . ASP 16 16 25879 1 . GLY 17 17 25879 1 . ASN 18 18 25879 1 . GLY 19 19 25879 1 . TYR 20 20 25879 1 . ILE 21 21 25879 1 . THR 22 22 25879 1 . THR 23 23 25879 1 . GLU 24 24 25879 1 . VAL 25 25 25879 1 . LEU 26 26 25879 1 . ARG 27 27 25879 1 . GLU 28 28 25879 1 . ILE 29 29 25879 1 . LEU 30 30 25879 1 . LYS 31 31 25879 1 . GLU 32 32 25879 1 . LEU 33 33 25879 1 . ASP 34 34 25879 1 . ASP 35 35 25879 1 . LYS 36 36 25879 1 . ILE 37 37 25879 1 . THR 38 38 25879 1 . PRO 39 39 25879 1 . GLU 40 40 25879 1 . ASP 41 41 25879 1 . LEU 42 42 25879 1 . ASP 43 43 25879 1 . MET 44 44 25879 1 . MET 45 45 25879 1 . ILE 46 46 25879 1 . GLN 47 47 25879 1 . GLU 48 48 25879 1 . ILE 49 49 25879 1 . ASP 50 50 25879 1 . SER 51 51 25879 1 . ASP 52 52 25879 1 . GLY 53 53 25879 1 . SER 54 54 25879 1 . GLY 55 55 25879 1 . THR 56 56 25879 1 . VAL 57 57 25879 1 . ASP 58 58 25879 1 . PHE 59 59 25879 1 . ASP 60 60 25879 1 . GLU 61 61 25879 1 . PHE 62 62 25879 1 . MET 63 63 25879 1 . GLU 64 64 25879 1 . VAL 65 65 25879 1 . MET 66 66 25879 1 . ILE 67 67 25879 1 . GLY 68 68 25879 1 . GLY 69 69 25879 1 . ASP 70 70 25879 1 . GLU 71 71 25879 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 25879 _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 $Apo_C-term . 212017 organism . 'Lethocerus Indicus' 'Lethocerus Indicus' . . Eukaryota Metazoa Lethocerus Indicus . . . . . . . . . . . . . 25879 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 25879 _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 $Apo_C-term . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pet11a . . . 25879 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25879 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM TRIS, 100mM KCl, 2mM DTT pH 6.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Apo C-term' '[U-98% 13C; U-98% 15N]' . . 1 $Apo_C-term . protein . 0.5 1.0 mM . . . . 25879 1 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 25879 1 3 KCl 'natural abundance' . . . . . salt 100 . . mM . . . . 25879 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 25879 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25879 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25879 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 25879 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25879 1 pH 6.8 . pH 25879 1 pressure 1 . atm 25879 1 temperature 298.2 . K 25879 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25879 _Software.ID 1 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25879 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25879 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 25879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25879 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25879 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25879 _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 . 600 . . . 25879 1 2 spectrometer_2 Bruker Avance . 700 . . . 25879 1 3 spectrometer_3 Bruker Avance . 800 . . . 25879 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 25879 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25879 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 25879 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 acetate 'methyl carbon' . . . . ppm 54 internal direct 1 . . . . . 25879 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 25879 1 N 15 '[15N] ammonium sulfate' nitrogen . . . . ppm 118 internal direct 1 . . . . . 25879 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 25879 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25879 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 25879 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25879 1 4 '3D HNCO' 1 $sample_1 isotropic 25879 1 5 '3D HNCA' 1 $sample_1 isotropic 25879 1 6 '3D HNCACB' 1 $sample_1 isotropic 25879 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 25879 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.316 0.000 . . . . . . 88 G CA . 25879 1 2 . 1 1 2 2 MET H H 1 9.034 0.000 . . . . . . 89 M HN . 25879 1 3 . 1 1 2 2 MET CA C 13 58.347 0.000 . . . . . . 89 M CA . 25879 1 4 . 1 1 2 2 MET CB C 13 32.655 0.000 . . . . . . 89 M CB . 25879 1 5 . 1 1 2 2 MET N N 15 122.161 0.050 . . . . . . 89 M N . 25879 1 6 . 1 1 3 3 MET H H 1 8.919 0.000 . . . . . . 90 M HN . 25879 1 7 . 1 1 3 3 MET CA C 13 58.645 0.000 . . . . . . 90 M CA . 25879 1 8 . 1 1 3 3 MET CB C 13 31.314 0.000 . . . . . . 90 M CB . 25879 1 9 . 1 1 3 3 MET N N 15 117.940 0.043 . . . . . . 90 M N . 25879 1 10 . 1 1 4 4 GLU H H 1 8.291 0.000 . . . . . . 91 E HN . 25879 1 11 . 1 1 4 4 GLU C C 13 179.554 0.000 . . . . . . 91 E C . 25879 1 12 . 1 1 4 4 GLU CA C 13 60.730 0.000 . . . . . . 91 E CA . 25879 1 13 . 1 1 4 4 GLU CB C 13 28.559 0.000 . . . . . . 91 E CB . 25879 1 14 . 1 1 4 4 GLU N N 15 118.998 0.043 . . . . . . 91 E N . 25879 1 15 . 1 1 5 5 GLU H H 1 8.133 0.000 . . . . . . 92 E HN . 25879 1 16 . 1 1 5 5 GLU C C 13 180.087 0.000 . . . . . . 92 E C . 25879 1 17 . 1 1 5 5 GLU CA C 13 59.166 0.000 . . . . . . 92 E CA . 25879 1 18 . 1 1 5 5 GLU CB C 13 29.229 0.000 . . . . . . 92 E CB . 25879 1 19 . 1 1 5 5 GLU N N 15 120.033 0.043 . . . . . . 92 E N . 25879 1 20 . 1 1 6 6 LEU H H 1 8.614 0.000 . . . . . . 93 L HN . 25879 1 21 . 1 1 6 6 LEU C C 13 178.243 0.000 . . . . . . 93 L C . 25879 1 22 . 1 1 6 6 LEU CA C 13 57.825 0.000 . . . . . . 93 L CA . 25879 1 23 . 1 1 6 6 LEU CB C 13 41.889 0.000 . . . . . . 93 L CB . 25879 1 24 . 1 1 6 6 LEU N N 15 122.019 0.000 . . . . . . 93 L N . 25879 1 25 . 1 1 7 7 ARG H H 1 8.307 0.000 . . . . . . 94 R HN . 25879 1 26 . 1 1 7 7 ARG C C 13 178.944 0.000 . . . . . . 94 R C . 25879 1 27 . 1 1 7 7 ARG CA C 13 60.134 0.000 . . . . . . 94 R CA . 25879 1 28 . 1 1 7 7 ARG CB C 13 30.048 0.000 . . . . . . 94 R CB . 25879 1 29 . 1 1 7 7 ARG N N 15 119.708 0.043 . . . . . . 94 R N . 25879 1 30 . 1 1 8 8 GLU H H 1 7.895 0.000 . . . . . . 95 E HN . 25879 1 31 . 1 1 8 8 GLU C C 13 178.449 0.000 . . . . . . 95 E C . 25879 1 32 . 1 1 8 8 GLU CA C 13 58.645 0.000 . . . . . . 95 E CA . 25879 1 33 . 1 1 8 8 GLU CB C 13 29.155 0.000 . . . . . . 95 E CB . 25879 1 34 . 1 1 8 8 GLU N N 15 118.550 0.043 . . . . . . 95 E N . 25879 1 35 . 1 1 9 9 ALA H H 1 8.027 0.000 . . . . . . 96 A HN . 25879 1 36 . 1 1 9 9 ALA C C 13 179.515 0.000 . . . . . . 96 A C . 25879 1 37 . 1 1 9 9 ALA CA C 13 55.145 0.000 . . . . . . 96 A CA . 25879 1 38 . 1 1 9 9 ALA CB C 13 18.282 0.000 . . . . . . 96 A CB . 25879 1 39 . 1 1 9 9 ALA N N 15 122.572 0.043 . . . . . . 96 A N . 25879 1 40 . 1 1 10 10 PHE H H 1 8.414 0.000 . . . . . . 97 F HN . 25879 1 41 . 1 1 10 10 PHE C C 13 177.077 0.000 . . . . . . 97 F C . 25879 1 42 . 1 1 10 10 PHE CA C 13 61.549 0.000 . . . . . . 97 F CA . 25879 1 43 . 1 1 10 10 PHE CB C 13 39.655 0.000 . . . . . . 97 F CB . 25879 1 44 . 1 1 10 10 PHE N N 15 117.697 0.043 . . . . . . 97 F N . 25879 1 45 . 1 1 11 11 ARG H H 1 7.882 0.000 . . . . . . 98 R HN . 25879 1 46 . 1 1 11 11 ARG C C 13 178.530 0.000 . . . . . . 98 R C . 25879 1 47 . 1 1 11 11 ARG CA C 13 58.794 0.000 . . . . . . 98 R CA . 25879 1 48 . 1 1 11 11 ARG CB C 13 30.123 0.000 . . . . . . 98 R CB . 25879 1 49 . 1 1 11 11 ARG N N 15 116.742 0.043 . . . . . . 98 R N . 25879 1 50 . 1 1 12 12 LEU H H 1 7.759 0.000 . . . . . . 99 L HN . 25879 1 51 . 1 1 12 12 LEU CA C 13 56.932 0.000 . . . . . . 99 L CA . 25879 1 52 . 1 1 12 12 LEU CB C 13 41.889 0.000 . . . . . . 99 L CB . 25879 1 53 . 1 1 12 12 LEU N N 15 119.017 0.043 . . . . . . 99 L N . 25879 1 54 . 1 1 13 13 TYR H H 1 7.593 0.000 . . . . . . 100 Y HN . 25879 1 55 . 1 1 13 13 TYR C C 13 176.391 0.000 . . . . . . 100 Y C . 25879 1 56 . 1 1 13 13 TYR CA C 13 59.613 0.000 . . . . . . 100 Y CA . 25879 1 57 . 1 1 13 13 TYR CB C 13 38.910 0.000 . . . . . . 100 Y CB . 25879 1 58 . 1 1 13 13 TYR N N 15 116.397 0.043 . . . . . . 100 Y N . 25879 1 59 . 1 1 14 14 ASP H H 1 7.878 0.000 . . . . . . 101 D HN . 25879 1 60 . 1 1 14 14 ASP C C 13 176.887 0.000 . . . . . . 101 D C . 25879 1 61 . 1 1 14 14 ASP CA C 13 52.538 0.000 . . . . . . 101 D CA . 25879 1 62 . 1 1 14 14 ASP CB C 13 39.282 0.000 . . . . . . 101 D CB . 25879 1 63 . 1 1 14 14 ASP N N 15 122.328 0.043 . . . . . . 101 D N . 25879 1 64 . 1 1 15 15 LYS H H 1 7.814 0.000 . . . . . . 102 K HN . 25879 1 65 . 1 1 15 15 LYS C C 13 177.915 0.000 . . . . . . 102 K C . 25879 1 66 . 1 1 15 15 LYS CA C 13 58.570 0.000 . . . . . . 102 K CA . 25879 1 67 . 1 1 15 15 LYS CB C 13 32.431 0.000 . . . . . . 102 K CB . 25879 1 68 . 1 1 15 15 LYS N N 15 123.425 0.043 . . . . . . 102 K N . 25879 1 69 . 1 1 16 16 ASP H H 1 8.511 0.000 . . . . . . 103 D HN . 25879 1 70 . 1 1 16 16 ASP C C 13 176.582 0.000 . . . . . . 103 D C . 25879 1 71 . 1 1 16 16 ASP CA C 13 54.549 0.000 . . . . . . 103 D CA . 25879 1 72 . 1 1 16 16 ASP CB C 13 41.144 0.000 . . . . . . 103 D CB . 25879 1 73 . 1 1 16 16 ASP N N 15 117.148 0.043 . . . . . . 103 D N . 25879 1 74 . 1 1 17 17 GLY H H 1 7.853 0.000 . . . . . . 104 G HN . 25879 1 75 . 1 1 17 17 GLY C C 13 175.625 0.000 . . . . . . 104 G C . 25879 1 76 . 1 1 17 17 GLY CA C 13 46.953 0.000 . . . . . . 104 G CA . 25879 1 77 . 1 1 17 17 GLY N N 15 109.827 0.047 . . . . . . 104 G N . 25879 1 78 . 1 1 18 18 ASN H H 1 9.413 0.000 . . . . . . 105 N HN . 25879 1 79 . 1 1 18 18 ASN C C 13 176.658 0.000 . . . . . . 105 N C . 25879 1 80 . 1 1 18 18 ASN CA C 13 54.400 0.000 . . . . . . 105 N CA . 25879 1 81 . 1 1 18 18 ASN CB C 13 39.134 0.000 . . . . . . 105 N CB . 25879 1 82 . 1 1 18 18 ASN N N 15 120.053 0.043 . . . . . . 105 N N . 25879 1 83 . 1 1 19 19 GLY H H 1 10.467 0.000 . . . . . . 106 G HN . 25879 1 84 . 1 1 19 19 GLY C C 13 173.187 0.000 . . . . . . 106 G C . 25879 1 85 . 1 1 19 19 GLY N N 15 111.029 0.050 . . . . . . 106 G N . 25879 1 86 . 1 1 20 20 TYR H H 1 7.338 0.000 . . . . . . 107 Y HN . 25879 1 87 . 1 1 20 20 TYR C C 13 173.839 0.000 . . . . . . 107 Y C . 25879 1 88 . 1 1 20 20 TYR CA C 13 55.889 0.000 . . . . . . 107 Y CA . 25879 1 89 . 1 1 20 20 TYR CB C 13 40.548 0.000 . . . . . . 107 Y CB . 25879 1 90 . 1 1 20 20 TYR N N 15 115.767 0.043 . . . . . . 107 Y N . 25879 1 91 . 1 1 21 21 ILE H H 1 8.788 0.000 . . . . . . 108 I HN . 25879 1 92 . 1 1 21 21 ILE C C 13 175.401 0.000 . . . . . . 108 I C . 25879 1 93 . 1 1 21 21 ILE CA C 13 59.017 0.000 . . . . . . 108 I CA . 25879 1 94 . 1 1 21 21 ILE CB C 13 41.814 0.000 . . . . . . 108 I CB . 25879 1 95 . 1 1 21 21 ILE N N 15 113.797 0.043 . . . . . . 108 I N . 25879 1 96 . 1 1 22 22 THR H H 1 8.167 0.000 . . . . . . 109 T HN . 25879 1 97 . 1 1 22 22 THR C C 13 176.277 0.000 . . . . . . 109 T C . 25879 1 98 . 1 1 22 22 THR CA C 13 60.804 0.000 . . . . . . 109 T CA . 25879 1 99 . 1 1 22 22 THR CB C 13 70.709 0.000 . . . . . . 109 T CB . 25879 1 100 . 1 1 22 22 THR N N 15 112.659 0.043 . . . . . . 109 T N . 25879 1 101 . 1 1 23 23 THR H H 1 8.312 0.000 . . . . . . 110 T HN . 25879 1 102 . 1 1 23 23 THR C C 13 176.772 0.000 . . . . . . 110 T C . 25879 1 103 . 1 1 23 23 THR CA C 13 65.123 0.000 . . . . . . 110 T CA . 25879 1 104 . 1 1 23 23 THR CB C 13 67.283 0.000 . . . . . . 110 T CB . 25879 1 105 . 1 1 23 23 THR N N 15 112.456 0.043 . . . . . . 110 T N . 25879 1 106 . 1 1 24 24 GLU H H 1 8.201 0.000 . . . . . . 111 E HN . 25879 1 107 . 1 1 24 24 GLU C C 13 178.906 0.000 . . . . . . 111 E C . 25879 1 108 . 1 1 24 24 GLU CA C 13 60.134 0.000 . . . . . . 111 E CA . 25879 1 109 . 1 1 24 24 GLU CB C 13 29.229 0.000 . . . . . . 111 E CB . 25879 1 110 . 1 1 24 24 GLU N N 15 121.576 0.043 . . . . . . 111 E N . 25879 1 111 . 1 1 25 25 VAL H H 1 7.385 0.000 . . . . . . 112 V HN . 25879 1 112 . 1 1 25 25 VAL C C 13 177.915 0.000 . . . . . . 112 V C . 25879 1 113 . 1 1 25 25 VAL CA C 13 65.868 0.000 . . . . . . 112 V CA . 25879 1 114 . 1 1 25 25 VAL CB C 13 31.389 0.000 . . . . . . 112 V CB . 25879 1 115 . 1 1 25 25 VAL N N 15 121.556 0.043 . . . . . . 112 V N . 25879 1 116 . 1 1 26 26 LEU H H 1 8.108 0.000 . . . . . . 113 L HN . 25879 1 117 . 1 1 26 26 LEU C C 13 177.572 0.000 . . . . . . 113 L C . 25879 1 118 . 1 1 26 26 LEU CA C 13 57.751 0.000 . . . . . . 113 L CA . 25879 1 119 . 1 1 26 26 LEU CB C 13 41.442 0.000 . . . . . . 113 L CB . 25879 1 120 . 1 1 26 26 LEU N N 15 120.886 0.043 . . . . . . 113 L N . 25879 1 121 . 1 1 27 27 ARG H H 1 8.023 0.000 . . . . . . 114 R HN . 25879 1 122 . 1 1 27 27 ARG C C 13 177.611 0.000 . . . . . . 114 R C . 25879 1 123 . 1 1 27 27 ARG CA C 13 60.432 0.000 . . . . . . 114 R CA . 25879 1 124 . 1 1 27 27 ARG CB C 13 30.570 0.000 . . . . . . 114 R CB . 25879 1 125 . 1 1 27 27 ARG N N 15 116.843 0.043 . . . . . . 114 R N . 25879 1 126 . 1 1 28 28 GLU H H 1 7.143 0.000 . . . . . . 115 E HN . 25879 1 127 . 1 1 28 28 GLU C C 13 179.287 0.000 . . . . . . 115 E C . 25879 1 128 . 1 1 28 28 GLU CA C 13 58.794 0.000 . . . . . . 115 E CA . 25879 1 129 . 1 1 28 28 GLU CB C 13 28.931 0.000 . . . . . . 115 E CB . 25879 1 130 . 1 1 28 28 GLU N N 15 116.884 0.043 . . . . . . 115 E N . 25879 1 131 . 1 1 29 29 ILE H H 1 8.001 0.000 . . . . . . 116 I HN . 25879 1 132 . 1 1 29 29 ILE C C 13 178.090 0.000 . . . . . . 116 I C . 25879 1 133 . 1 1 29 29 ILE CA C 13 64.975 0.000 . . . . . . 116 I CA . 25879 1 134 . 1 1 29 29 ILE CB C 13 38.538 0.000 . . . . . . 116 I CB . 25879 1 135 . 1 1 29 29 ILE N N 15 120.662 0.043 . . . . . . 116 I N . 25879 1 136 . 1 1 30 30 LEU H H 1 8.325 0.000 . . . . . . 117 L HN . 25879 1 137 . 1 1 30 30 LEU C C 13 178.906 0.000 . . . . . . 117 L C . 25879 1 138 . 1 1 30 30 LEU CA C 13 57.974 0.000 . . . . . . 117 L CA . 25879 1 139 . 1 1 30 30 LEU CB C 13 41.517 0.000 . . . . . . 117 L CB . 25879 1 140 . 1 1 30 30 LEU N N 15 118.646 0.030 . . . . . . 117 L N . 25879 1 141 . 1 1 31 31 LYS H H 1 7.708 0.000 . . . . . . 118 K HN . 25879 1 142 . 1 1 31 31 LYS C C 13 178.144 0.000 . . . . . . 118 K C . 25879 1 143 . 1 1 31 31 LYS CA C 13 58.347 0.000 . . . . . . 118 K CA . 25879 1 144 . 1 1 31 31 LYS CB C 13 32.431 0.000 . . . . . . 118 K CB . 25879 1 145 . 1 1 31 31 LYS N N 15 117.595 0.043 . . . . . . 118 K N . 25879 1 146 . 1 1 32 32 GLU H H 1 7.559 0.000 . . . . . . 119 E HN . 25879 1 147 . 1 1 32 32 GLU C C 13 178.296 0.000 . . . . . . 119 E C . 25879 1 148 . 1 1 32 32 GLU CA C 13 57.974 0.000 . . . . . . 119 E CA . 25879 1 149 . 1 1 32 32 GLU CB C 13 29.527 0.000 . . . . . . 119 E CB . 25879 1 150 . 1 1 32 32 GLU N N 15 117.839 0.043 . . . . . . 119 E N . 25879 1 151 . 1 1 33 33 LEU H H 1 7.774 0.000 . . . . . . 120 L HN . 25879 1 152 . 1 1 33 33 LEU C C 13 177.458 0.000 . . . . . . 120 L C . 25879 1 153 . 1 1 33 33 LEU CA C 13 56.336 0.000 . . . . . . 120 L CA . 25879 1 154 . 1 1 33 33 LEU CB C 13 42.336 0.000 . . . . . . 120 L CB . 25879 1 155 . 1 1 33 33 LEU N N 15 119.239 0.029 . . . . . . 120 L N . 25879 1 156 . 1 1 34 34 ASP H H 1 7.844 0.000 . . . . . . 121 D HN . 25879 1 157 . 1 1 34 34 ASP C C 13 175.020 0.000 . . . . . . 121 D C . 25879 1 158 . 1 1 34 34 ASP CA C 13 53.730 0.000 . . . . . . 121 D CA . 25879 1 159 . 1 1 34 34 ASP CB C 13 41.144 0.000 . . . . . . 121 D CB . 25879 1 160 . 1 1 34 34 ASP N N 15 118.469 0.043 . . . . . . 121 D N . 25879 1 161 . 1 1 35 35 ASP H H 1 8.435 0.000 . . . . . . 122 D HN . 25879 1 162 . 1 1 35 35 ASP C C 13 177.056 0.000 . . . . . . 122 D C . 25879 1 163 . 1 1 35 35 ASP CA C 13 54.996 0.000 . . . . . . 122 D CA . 25879 1 164 . 1 1 35 35 ASP CB C 13 40.400 0.000 . . . . . . 122 D CB . 25879 1 165 . 1 1 35 35 ASP N N 15 122.653 0.043 . . . . . . 122 D N . 25879 1 166 . 1 1 36 36 LYS H H 1 8.231 0.000 . . . . . . 123 K HN . 25879 1 167 . 1 1 36 36 LYS C C 13 177.209 0.000 . . . . . . 123 K C . 25879 1 168 . 1 1 36 36 LYS CA C 13 55.740 0.000 . . . . . . 123 K CA . 25879 1 169 . 1 1 36 36 LYS CB C 13 32.357 0.000 . . . . . . 123 K CB . 25879 1 170 . 1 1 36 36 LYS N N 15 118.373 0.043 . . . . . . 123 K N . 25879 1 171 . 1 1 37 37 ILE H H 1 7.364 0.000 . . . . . . 124 I HN . 25879 1 172 . 1 1 37 37 ILE C C 13 175.896 0.000 . . . . . . 124 I C . 25879 1 173 . 1 1 37 37 ILE CA C 13 61.698 0.000 . . . . . . 124 I CA . 25879 1 174 . 1 1 37 37 ILE CB C 13 38.985 0.000 . . . . . . 124 I CB . 25879 1 175 . 1 1 37 37 ILE N N 15 122.166 0.043 . . . . . . 124 I N . 25879 1 176 . 1 1 38 38 THR H H 1 8.677 0.000 . . . . . . 125 T HN . 25879 1 177 . 1 1 38 38 THR CA C 13 60.283 0.000 . . . . . . 125 T CA . 25879 1 178 . 1 1 38 38 THR CB C 13 68.847 0.000 . . . . . . 125 T CB . 25879 1 179 . 1 1 38 38 THR N N 15 120.398 0.043 . . . . . . 125 T N . 25879 1 180 . 1 1 39 39 PRO C C 13 178.753 0.000 . . . . . . 126 P C . 25879 1 181 . 1 1 40 40 GLU H H 1 8.737 0.000 . . . . . . 127 E HN . 25879 1 182 . 1 1 40 40 GLU C C 13 179.134 0.000 . . . . . . 127 E C . 25879 1 183 . 1 1 40 40 GLU CA C 13 60.134 0.000 . . . . . . 127 E CA . 25879 1 184 . 1 1 40 40 GLU CB C 13 28.708 0.000 . . . . . . 127 E CB . 25879 1 185 . 1 1 40 40 GLU N N 15 116.397 0.043 . . . . . . 127 E N . 25879 1 186 . 1 1 41 41 ASP H H 1 7.806 0.000 . . . . . . 128 D HN . 25879 1 187 . 1 1 41 41 ASP C C 13 179.020 0.000 . . . . . . 128 D C . 25879 1 188 . 1 1 41 41 ASP CA C 13 57.006 0.000 . . . . . . 128 D CA . 25879 1 189 . 1 1 41 41 ASP CB C 13 40.027 0.000 . . . . . . 128 D CB . 25879 1 190 . 1 1 41 41 ASP N N 15 122.084 0.043 . . . . . . 128 D N . 25879 1 191 . 1 1 42 42 LEU H H 1 8.460 0.000 . . . . . . 129 L HN . 25879 1 192 . 1 1 42 42 LEU C C 13 178.166 0.000 . . . . . . 129 L C . 25879 1 193 . 1 1 42 42 LEU CA C 13 58.272 0.000 . . . . . . 129 L CA . 25879 1 194 . 1 1 42 42 LEU CB C 13 41.814 0.000 . . . . . . 129 L CB . 25879 1 195 . 1 1 42 42 LEU N N 15 123.181 0.043 . . . . . . 129 L N . 25879 1 196 . 1 1 43 43 ASP H H 1 8.170 0.000 . . . . . . 130 D HN . 25879 1 197 . 1 1 43 43 ASP C C 13 179.249 0.000 . . . . . . 130 D C . 25879 1 198 . 1 1 43 43 ASP CA C 13 57.602 0.000 . . . . . . 130 D CA . 25879 1 199 . 1 1 43 43 ASP CB C 13 40.325 0.000 . . . . . . 130 D CB . 25879 1 200 . 1 1 43 43 ASP N N 15 118.370 0.000 . . . . . . 130 D N . 25879 1 201 . 1 1 44 44 MET H H 1 7.700 0.000 . . . . . . 131 M HN . 25879 1 202 . 1 1 44 44 MET C C 13 178.487 0.000 . . . . . . 131 M C . 25879 1 203 . 1 1 44 44 MET CA C 13 58.421 0.000 . . . . . . 131 M CA . 25879 1 204 . 1 1 44 44 MET CB C 13 32.282 0.000 . . . . . . 131 M CB . 25879 1 205 . 1 1 44 44 MET N N 15 118.976 0.043 . . . . . . 131 M N . 25879 1 206 . 1 1 45 45 MET H H 1 8.252 0.000 . . . . . . 132 M HN . 25879 1 207 . 1 1 45 45 MET C C 13 178.492 0.000 . . . . . . 132 M C . 25879 1 208 . 1 1 45 45 MET CA C 13 33.101 0.000 . . . . . . 132 M CA . 25879 1 209 . 1 1 45 45 MET CB C 13 58.942 0.000 . . . . . . 132 M CB . 25879 1 210 . 1 1 45 45 MET N N 15 120.236 0.043 . . . . . . 132 M N . 25879 1 211 . 1 1 46 46 ILE H H 1 8.290 0.000 . . . . . . 133 I HN . 25879 1 212 . 1 1 46 46 ILE C C 13 177.306 0.000 . . . . . . 133 I C . 25879 1 213 . 1 1 46 46 ILE CA C 13 63.932 0.000 . . . . . . 133 I CA . 25879 1 214 . 1 1 46 46 ILE CB C 13 36.453 0.000 . . . . . . 133 I CB . 25879 1 215 . 1 1 46 46 ILE N N 15 118.458 0.043 . . . . . . 133 I N . 25879 1 216 . 1 1 47 47 GLN H H 1 7.751 0.000 . . . . . . 134 Q HN . 25879 1 217 . 1 1 47 47 GLN C C 13 177.649 0.000 . . . . . . 134 Q C . 25879 1 218 . 1 1 47 47 GLN CA C 13 58.421 0.000 . . . . . . 134 Q CA . 25879 1 219 . 1 1 47 47 GLN CB C 13 28.484 0.000 . . . . . . 134 Q CB . 25879 1 220 . 1 1 47 47 GLN N N 15 118.062 0.043 . . . . . . 134 Q N . 25879 1 221 . 1 1 48 48 GLU H H 1 7.627 0.000 . . . . . . 135 E HN . 25879 1 222 . 1 1 48 48 GLU C C 13 178.068 0.000 . . . . . . 135 E C . 25879 1 223 . 1 1 48 48 GLU CA C 13 58.272 0.000 . . . . . . 135 E CA . 25879 1 224 . 1 1 48 48 GLU CB C 13 29.676 0.000 . . . . . . 135 E CB . 25879 1 225 . 1 1 48 48 GLU N N 15 117.128 0.043 . . . . . . 135 E N . 25879 1 226 . 1 1 49 49 ILE H H 1 7.933 0.000 . . . . . . 136 I HN . 25879 1 227 . 1 1 49 49 ILE C C 13 176.734 0.000 . . . . . . 136 I C . 25879 1 228 . 1 1 49 49 ILE CA C 13 63.336 0.000 . . . . . . 136 I CA . 25879 1 229 . 1 1 49 49 ILE CB C 13 39.059 0.000 . . . . . . 136 I CB . 25879 1 230 . 1 1 49 49 ILE N N 15 117.758 0.043 . . . . . . 136 I N . 25879 1 231 . 1 1 50 50 ASP H H 1 8.375 0.000 . . . . . . 137 D HN . 25879 1 232 . 1 1 50 50 ASP C C 13 177.801 0.000 . . . . . . 137 D C . 25879 1 233 . 1 1 50 50 ASP CA C 13 52.315 0.000 . . . . . . 137 D CA . 25879 1 234 . 1 1 50 50 ASP CB C 13 39.282 0.000 . . . . . . 137 D CB . 25879 1 235 . 1 1 50 50 ASP N N 15 120.601 0.043 . . . . . . 137 D N . 25879 1 236 . 1 1 51 51 SER H H 1 7.954 0.000 . . . . . . 138 S HN . 25879 1 237 . 1 1 51 51 SER CA C 13 60.804 0.000 . . . . . . 138 S CA . 25879 1 238 . 1 1 51 51 SER CB C 13 63.113 0.000 . . . . . . 138 S CB . 25879 1 239 . 1 1 51 51 SER N N 15 118.406 0.000 . . . . . . 138 S N . 25879 1 240 . 1 1 52 52 ASP H H 1 8.342 0.000 . . . . . . 139 D HN . 25879 1 241 . 1 1 52 52 ASP C C 13 177.496 0.000 . . . . . . 139 D C . 25879 1 242 . 1 1 52 52 ASP CA C 13 52.985 0.000 . . . . . . 139 D CA . 25879 1 243 . 1 1 52 52 ASP CB C 13 40.325 0.000 . . . . . . 139 D CB . 25879 1 244 . 1 1 52 52 ASP N N 15 118.807 0.043 . . . . . . 139 D N . 25879 1 245 . 1 1 53 53 GLY H H 1 8.001 0.000 . . . . . . 140 G HN . 25879 1 246 . 1 1 53 53 GLY C C 13 175.439 0.000 . . . . . . 140 G C . 25879 1 247 . 1 1 53 53 GLY CA C 13 46.878 0.000 . . . . . . 140 G CA . 25879 1 248 . 1 1 53 53 GLY N N 15 110.295 0.047 . . . . . . 140 G N . 25879 1 249 . 1 1 54 54 SER H H 1 8.826 0.000 . . . . . . 141 S HN . 25879 1 250 . 1 1 54 54 SER C C 13 176.405 0.000 . . . . . . 141 S C . 25879 1 251 . 1 1 54 54 SER N N 15 117.712 0.050 . . . . . . 141 S N . 25879 1 252 . 1 1 55 55 GLY H H 1 10.526 0.000 . . . . . . 142 G HN . 25879 1 253 . 1 1 55 55 GLY C C 13 174.334 0.000 . . . . . . 142 G C . 25879 1 254 . 1 1 55 55 GLY CA C 13 45.538 0.000 . . . . . . 142 G CA . 25879 1 255 . 1 1 55 55 GLY N N 15 115.701 0.050 . . . . . . 142 G N . 25879 1 256 . 1 1 56 56 THR H H 1 7.933 0.000 . . . . . . 143 T HN . 25879 1 257 . 1 1 56 56 THR CA C 13 59.315 0.000 . . . . . . 143 T CA . 25879 1 258 . 1 1 56 56 THR CB C 13 72.124 0.000 . . . . . . 143 T CB . 25879 1 259 . 1 1 56 56 THR N N 15 112.644 0.040 . . . . . . 143 T N . 25879 1 260 . 1 1 57 57 VAL C C 13 174.334 0.000 . . . . . . 144 V C . 25879 1 261 . 1 1 58 58 ASP H H 1 8.622 0.000 . . . . . . 145 D HN . 25879 1 262 . 1 1 58 58 ASP C C 13 176.163 0.000 . . . . . . 145 D C . 25879 1 263 . 1 1 58 58 ASP CA C 13 52.464 0.000 . . . . . . 145 D CA . 25879 1 264 . 1 1 58 58 ASP CB C 13 42.187 0.000 . . . . . . 145 D CB . 25879 1 265 . 1 1 58 58 ASP N N 15 125.781 0.043 . . . . . . 145 D N . 25879 1 266 . 1 1 59 59 PHE H H 1 8.473 0.000 . . . . . . 146 F HN . 25879 1 267 . 1 1 59 59 PHE C C 13 176.328 0.000 . . . . . . 146 F C . 25879 1 268 . 1 1 59 59 PHE CA C 13 61.772 0.000 . . . . . . 146 F CA . 25879 1 269 . 1 1 59 59 PHE N N 15 121.373 0.043 . . . . . . 146 F N . 25879 1 270 . 1 1 60 60 ASP H H 1 8.159 0.000 . . . . . . 147 D HN . 25879 1 271 . 1 1 60 60 ASP C C 13 179.134 0.000 . . . . . . 147 D C . 25879 1 272 . 1 1 60 60 ASP CA C 13 57.751 0.000 . . . . . . 147 D CA . 25879 1 273 . 1 1 60 60 ASP CB C 13 40.176 0.000 . . . . . . 147 D CB . 25879 1 274 . 1 1 60 60 ASP N N 15 118.408 0.043 . . . . . . 147 D N . 25879 1 275 . 1 1 61 61 GLU H H 1 8.219 0.000 . . . . . . 148 E HN . 25879 1 276 . 1 1 61 61 GLU C C 13 178.683 0.000 . . . . . . 148 E C . 25879 1 277 . 1 1 61 61 GLU CA C 13 58.868 0.000 . . . . . . 148 E CA . 25879 1 278 . 1 1 61 61 GLU CB C 13 29.452 0.000 . . . . . . 148 E CB . 25879 1 279 . 1 1 61 61 GLU N N 15 121.788 0.004 . . . . . . 148 E N . 25879 1 280 . 1 1 62 62 PHE H H 1 8.227 0.000 . . . . . . 149 F HN . 25879 1 281 . 1 1 62 62 PHE C C 13 176.391 0.000 . . . . . . 149 F C . 25879 1 282 . 1 1 62 62 PHE CA C 13 60.581 0.000 . . . . . . 149 F CA . 25879 1 283 . 1 1 62 62 PHE CB C 13 39.506 0.000 . . . . . . 149 F CB . 25879 1 284 . 1 1 62 62 PHE N N 15 120.012 0.043 . . . . . . 149 F N . 25879 1 285 . 1 1 63 63 MET H H 1 8.286 0.000 . . . . . . 150 M HN . 25879 1 286 . 1 1 63 63 MET C C 13 177.839 0.000 . . . . . . 150 M C . 25879 1 287 . 1 1 63 63 MET CA C 13 57.155 0.000 . . . . . . 150 M CA . 25879 1 288 . 1 1 63 63 MET CB C 13 31.165 0.000 . . . . . . 150 M CB . 25879 1 289 . 1 1 63 63 MET N N 15 117.311 0.043 . . . . . . 150 M N . 25879 1 290 . 1 1 64 64 GLU H H 1 7.702 0.000 . . . . . . 151 E HN . 25879 1 291 . 1 1 64 64 GLU C C 13 178.487 0.000 . . . . . . 151 E C . 25879 1 292 . 1 1 64 64 GLU CA C 13 58.645 0.000 . . . . . . 151 E CA . 25879 1 293 . 1 1 64 64 GLU CB C 13 29.155 0.000 . . . . . . 151 E CB . 25879 1 294 . 1 1 64 64 GLU N N 15 118.375 0.000 . . . . . . 151 E N . 25879 1 295 . 1 1 65 65 VAL H H 1 7.411 0.000 . . . . . . 152 V HN . 25879 1 296 . 1 1 65 65 VAL C C 13 177.228 0.000 . . . . . . 152 V C . 25879 1 297 . 1 1 65 65 VAL CA C 13 64.229 0.000 . . . . . . 152 V CA . 25879 1 298 . 1 1 65 65 VAL CB C 13 32.208 0.000 . . . . . . 152 V CB . 25879 1 299 . 1 1 65 65 VAL N N 15 116.884 0.043 . . . . . . 152 V N . 25879 1 300 . 1 1 66 66 MET H H 1 7.731 0.000 . . . . . . 153 M HN . 25879 1 301 . 1 1 66 66 MET C C 13 177.306 0.000 . . . . . . 153 M C . 25879 1 302 . 1 1 66 66 MET CA C 13 55.740 0.000 . . . . . . 153 M CA . 25879 1 303 . 1 1 66 66 MET CB C 13 31.836 0.000 . . . . . . 153 M CB . 25879 1 304 . 1 1 66 66 MET N N 15 118.368 0.042 . . . . . . 153 M N . 25879 1 305 . 1 1 67 67 ILE H H 1 7.926 0.000 . . . . . . 154 I HN . 25879 1 306 . 1 1 67 67 ILE C C 13 176.772 0.000 . . . . . . 154 I C . 25879 1 307 . 1 1 67 67 ILE CA C 13 61.399 0.000 . . . . . . 154 I CA . 25879 1 308 . 1 1 67 67 ILE CB C 13 38.834 0.000 . . . . . . 154 I CB . 25879 1 309 . 1 1 67 67 ILE N N 15 117.960 0.043 . . . . . . 154 I N . 25879 1 310 . 1 1 68 68 GLY H H 1 7.929 0.000 . . . . . . 155 G HN . 25879 1 311 . 1 1 68 68 GLY C C 13 174.525 0.000 . . . . . . 155 G C . 25879 1 312 . 1 1 68 68 GLY CA C 13 45.462 0.000 . . . . . . 155 G CA . 25879 1 313 . 1 1 68 68 GLY N N 15 111.026 0.047 . . . . . . 155 G N . 25879 1 314 . 1 1 69 69 GLY H H 1 8.227 0.000 . . . . . . 156 G HN . 25879 1 315 . 1 1 69 69 GLY C C 13 173.839 0.000 . . . . . . 156 G C . 25879 1 316 . 1 1 69 69 GLY CA C 13 45.239 0.000 . . . . . . 156 G CA . 25879 1 317 . 1 1 69 69 GLY N N 15 108.974 0.047 . . . . . . 156 G N . 25879 1 318 . 1 1 70 70 ASP H H 1 8.295 0.000 . . . . . . 157 D HN . 25879 1 319 . 1 1 70 70 ASP C C 13 175.287 0.000 . . . . . . 157 D C . 25879 1 320 . 1 1 70 70 ASP CA C 13 54.250 0.000 . . . . . . 157 D CA . 25879 1 321 . 1 1 70 70 ASP CB C 13 41.366 0.000 . . . . . . 157 D CB . 25879 1 322 . 1 1 70 70 ASP N N 15 120.967 0.043 . . . . . . 157 D N . 25879 1 323 . 1 1 71 71 GLU H H 1 7.972 0.000 . . . . . . 158 E HN . 25879 1 324 . 1 1 71 71 GLU CA C 13 58.048 0.000 . . . . . . 158 E CA . 25879 1 325 . 1 1 71 71 GLU CB C 13 31.239 0.000 . . . . . . 158 E CB . 25879 1 326 . 1 1 71 71 GLU N N 15 125.903 0.043 . . . . . . 158 E N . 25879 1 stop_ save_