data_25880 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25880 _Entry.Title ; Backbone assignment of N-terminal fragment of F2-TnC from Lethocerus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-05 _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 . . . . 25880 2 Annalisa Pastore . . . . 25880 3 Belinda Bullard . . . . 25880 4 Miguel Adrover . . . . 25880 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "King's College London" . 25880 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25880 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 25880 '15N chemical shifts' 86 25880 '1H chemical shifts' 86 25880 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' 25880 2 . . 2016-07-22 2015-11-05 update BMRB 'update entry citation' 25880 1 . . 2016-01-29 2015-11-05 original author 'original release' 25880 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' 25880 BMRB 25878 'Holo N-terminal TnC F2 backbone assignment' 25880 BMRB 25879 'Backbone assignment of Apo C-terminal F2-TnC' 25880 BMRB 25896 'Backbone Assignment of Apo Troponin C from Lethocerus Indicus' 25880 BMRB 25897 'Holo F2 TnC' 25880 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25880 _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 . . . . 25880 1 2 Annalisa Pastore . . . . 25880 1 3 Belinda Bullard . . . . 25880 1 4 Miguel Adrover . . . . 25880 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Calcium binding' 25880 1 'Lethocerus indicus' 25880 1 NMR 25880 1 'Stretch activation' 25880 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25880 _Assembly.ID 1 _Assembly.Name 'N-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 'N-terminus F2 TnC' 1 $Apo_N-term A . yes native no no . . . 25880 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Apo_N-term _Entity.Sf_category entity _Entity.Sf_framecode Apo_N-term _Entity.Entry_ID 25880 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Apo_N-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 ; MVAMDDLDKDQIALLKRAFE AFAQEKSYIEANMVGTILQM LGHEVSDKQLTEIIVEVDAD GSGQLEFEEFVTLAARFLTE DNEEDSAA ; _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 1 _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25880 1 2 2 VAL . 25880 1 3 3 ALA . 25880 1 4 4 MET . 25880 1 5 5 ASP . 25880 1 6 6 ASP . 25880 1 7 7 LEU . 25880 1 8 8 ASP . 25880 1 9 9 LYS . 25880 1 10 10 ASP . 25880 1 11 11 GLN . 25880 1 12 12 ILE . 25880 1 13 13 ALA . 25880 1 14 14 LEU . 25880 1 15 15 LEU . 25880 1 16 16 LYS . 25880 1 17 17 ARG . 25880 1 18 18 ALA . 25880 1 19 19 PHE . 25880 1 20 20 GLU . 25880 1 21 21 ALA . 25880 1 22 22 PHE . 25880 1 23 23 ALA . 25880 1 24 24 GLN . 25880 1 25 25 GLU . 25880 1 26 26 LYS . 25880 1 27 27 SER . 25880 1 28 28 TYR . 25880 1 29 29 ILE . 25880 1 30 30 GLU . 25880 1 31 31 ALA . 25880 1 32 32 ASN . 25880 1 33 33 MET . 25880 1 34 34 VAL . 25880 1 35 35 GLY . 25880 1 36 36 THR . 25880 1 37 37 ILE . 25880 1 38 38 LEU . 25880 1 39 39 GLN . 25880 1 40 40 MET . 25880 1 41 41 LEU . 25880 1 42 42 GLY . 25880 1 43 43 HIS . 25880 1 44 44 GLU . 25880 1 45 45 VAL . 25880 1 46 46 SER . 25880 1 47 47 ASP . 25880 1 48 48 LYS . 25880 1 49 49 GLN . 25880 1 50 50 LEU . 25880 1 51 51 THR . 25880 1 52 52 GLU . 25880 1 53 53 ILE . 25880 1 54 54 ILE . 25880 1 55 55 VAL . 25880 1 56 56 GLU . 25880 1 57 57 VAL . 25880 1 58 58 ASP . 25880 1 59 59 ALA . 25880 1 60 60 ASP . 25880 1 61 61 GLY . 25880 1 62 62 SER . 25880 1 63 63 GLY . 25880 1 64 64 GLN . 25880 1 65 65 LEU . 25880 1 66 66 GLU . 25880 1 67 67 PHE . 25880 1 68 68 GLU . 25880 1 69 69 GLU . 25880 1 70 70 PHE . 25880 1 71 71 VAL . 25880 1 72 72 THR . 25880 1 73 73 LEU . 25880 1 74 74 ALA . 25880 1 75 75 ALA . 25880 1 76 76 ARG . 25880 1 77 77 PHE . 25880 1 78 78 LEU . 25880 1 79 79 THR . 25880 1 80 80 GLU . 25880 1 81 81 ASP . 25880 1 82 82 ASN . 25880 1 83 83 GLU . 25880 1 84 84 GLU . 25880 1 85 85 ASP . 25880 1 86 86 SER . 25880 1 87 87 ALA . 25880 1 88 88 ALA . 25880 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 25880 1 . VAL 2 2 25880 1 . ALA 3 3 25880 1 . MET 4 4 25880 1 . ASP 5 5 25880 1 . ASP 6 6 25880 1 . LEU 7 7 25880 1 . ASP 8 8 25880 1 . LYS 9 9 25880 1 . ASP 10 10 25880 1 . GLN 11 11 25880 1 . ILE 12 12 25880 1 . ALA 13 13 25880 1 . LEU 14 14 25880 1 . LEU 15 15 25880 1 . LYS 16 16 25880 1 . ARG 17 17 25880 1 . ALA 18 18 25880 1 . PHE 19 19 25880 1 . GLU 20 20 25880 1 . ALA 21 21 25880 1 . PHE 22 22 25880 1 . ALA 23 23 25880 1 . GLN 24 24 25880 1 . GLU 25 25 25880 1 . LYS 26 26 25880 1 . SER 27 27 25880 1 . TYR 28 28 25880 1 . ILE 29 29 25880 1 . GLU 30 30 25880 1 . ALA 31 31 25880 1 . ASN 32 32 25880 1 . MET 33 33 25880 1 . VAL 34 34 25880 1 . GLY 35 35 25880 1 . THR 36 36 25880 1 . ILE 37 37 25880 1 . LEU 38 38 25880 1 . GLN 39 39 25880 1 . MET 40 40 25880 1 . LEU 41 41 25880 1 . GLY 42 42 25880 1 . HIS 43 43 25880 1 . GLU 44 44 25880 1 . VAL 45 45 25880 1 . SER 46 46 25880 1 . ASP 47 47 25880 1 . LYS 48 48 25880 1 . GLN 49 49 25880 1 . LEU 50 50 25880 1 . THR 51 51 25880 1 . GLU 52 52 25880 1 . ILE 53 53 25880 1 . ILE 54 54 25880 1 . VAL 55 55 25880 1 . GLU 56 56 25880 1 . VAL 57 57 25880 1 . ASP 58 58 25880 1 . ALA 59 59 25880 1 . ASP 60 60 25880 1 . GLY 61 61 25880 1 . SER 62 62 25880 1 . GLY 63 63 25880 1 . GLN 64 64 25880 1 . LEU 65 65 25880 1 . GLU 66 66 25880 1 . PHE 67 67 25880 1 . GLU 68 68 25880 1 . GLU 69 69 25880 1 . PHE 70 70 25880 1 . VAL 71 71 25880 1 . THR 72 72 25880 1 . LEU 73 73 25880 1 . ALA 74 74 25880 1 . ALA 75 75 25880 1 . ARG 76 76 25880 1 . PHE 77 77 25880 1 . LEU 78 78 25880 1 . THR 79 79 25880 1 . GLU 80 80 25880 1 . ASP 81 81 25880 1 . ASN 82 82 25880 1 . GLU 83 83 25880 1 . GLU 84 84 25880 1 . ASP 85 85 25880 1 . SER 86 86 25880 1 . ALA 87 87 25880 1 . ALA 88 88 25880 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 25880 _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_N-term . 212017 organism . 'Lethocerus Indicus' 'Lethocerus Indicus' . . Eukaryota Metazoa Lethocerus Indicus . . . . . . . . . . . . . 25880 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 25880 _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_N-term . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pet11a . . . 25880 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25880 _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 N-term' '[U-98% 13C; U-98% 15N]' . . 1 $Apo_N-term . protein . 0.5 1.0 mM . . . . 25880 1 2 TRIS [U-2H] . . . . . buffer 20 . . mM . . . . 25880 1 3 KCl 'natural abundance' . . . . . salt 100 . . mM . . . . 25880 1 4 DTT [U-2H] . . . . . . 2 . . mM . . . . 25880 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25880 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25880 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 25880 _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 25880 1 pH 6.8 . pH 25880 1 pressure 1 . atm 25880 1 temperature 298.2 . K 25880 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25880 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25880 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25880 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 25880 _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 25880 _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 25880 _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 25880 _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 . . . 25880 1 2 spectrometer_2 Bruker Avance . 700 . . . 25880 1 3 spectrometer_3 Bruker Avance . 800 . . . 25880 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 25880 _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 . . . . . . . . . . . . . . . . . . . . . 25880 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25880 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 25880 _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 . . . . . 25880 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 25880 1 N 15 '[15N] ammonium sulfate' nitrogen . . . . ppm 118 internal direct 1 . . . . . 25880 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 25880 _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 25880 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 25880 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25880 1 4 '3D HNCO' 1 $sample_1 isotropic 25880 1 5 '3D HNCA' 1 $sample_1 isotropic 25880 1 6 '3D HNCACB' 1 $sample_1 isotropic 25880 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 25880 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 1 $XEASY . . 25880 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 175.889 0.000 . . . . . . 1 M C . 25880 1 2 . 1 1 1 1 MET CA C 13 55.790 0.000 . . . . . . 1 M CA . 25880 1 3 . 1 1 1 1 MET CB C 13 33.118 0.000 . . . . . . 1 M CB . 25880 1 4 . 1 1 2 2 VAL H H 1 8.232 0.000 . . . . . . 2 V HN . 25880 1 5 . 1 1 2 2 VAL C C 13 175.126 0.000 . . . . . . 2 V C . 25880 1 6 . 1 1 2 2 VAL CA C 13 61.986 0.000 . . . . . . 2 V CA . 25880 1 7 . 1 1 2 2 VAL CB C 13 32.845 0.000 . . . . . . 2 V CB . 25880 1 8 . 1 1 2 2 VAL N N 15 122.199 0.000 . . . . . . 2 V N . 25880 1 9 . 1 1 3 3 ALA H H 1 8.616 0.000 . . . . . . 3 A HN . 25880 1 10 . 1 1 3 3 ALA C C 13 177.936 0.000 . . . . . . 3 A C . 25880 1 11 . 1 1 3 3 ALA CA C 13 52.318 0.000 . . . . . . 3 A CA . 25880 1 12 . 1 1 3 3 ALA CB C 13 19.501 0.000 . . . . . . 3 A CB . 25880 1 13 . 1 1 3 3 ALA N N 15 128.529 0.000 . . . . . . 3 A N . 25880 1 14 . 1 1 4 4 MET H H 1 8.431 0.000 . . . . . . 4 M HN . 25880 1 15 . 1 1 4 4 MET C C 13 176.812 0.000 . . . . . . 4 M C . 25880 1 16 . 1 1 4 4 MET CA C 13 57.424 0.000 . . . . . . 4 M CA . 25880 1 17 . 1 1 4 4 MET CB C 13 32.233 0.000 . . . . . . 4 M CB . 25880 1 18 . 1 1 4 4 MET N N 15 118.953 0.000 . . . . . . 4 M N . 25880 1 19 . 1 1 5 5 ASP H H 1 8.077 0.000 . . . . . . 5 D HN . 25880 1 20 . 1 1 5 5 ASP C C 13 176.170 0.000 . . . . . . 5 D C . 25880 1 21 . 1 1 5 5 ASP CA C 13 55.382 0.000 . . . . . . 5 D CA . 25880 1 22 . 1 1 5 5 ASP CB C 13 40.675 0.000 . . . . . . 5 D CB . 25880 1 23 . 1 1 5 5 ASP N N 15 116.505 0.000 . . . . . . 5 D N . 25880 1 24 . 1 1 6 6 ASP H H 1 7.898 0.000 . . . . . . 6 D HN . 25880 1 25 . 1 1 6 6 ASP C C 13 176.170 0.000 . . . . . . 6 D C . 25880 1 26 . 1 1 6 6 ASP CA C 13 54.701 0.000 . . . . . . 6 D CA . 25880 1 27 . 1 1 6 6 ASP CB C 13 41.424 0.000 . . . . . . 6 D CB . 25880 1 28 . 1 1 6 6 ASP N N 15 117.954 0.000 . . . . . . 6 D N . 25880 1 29 . 1 1 7 7 LEU H H 1 7.503 0.000 . . . . . . 7 L HN . 25880 1 30 . 1 1 7 7 LEU C C 13 176.411 0.000 . . . . . . 7 L C . 25880 1 31 . 1 1 7 7 LEU CA C 13 54.292 0.000 . . . . . . 7 L CA . 25880 1 32 . 1 1 7 7 LEU CB C 13 42.854 0.000 . . . . . . 7 L CB . 25880 1 33 . 1 1 7 7 LEU N N 15 120.414 0.000 . . . . . . 7 L N . 25880 1 34 . 1 1 8 8 ASP H H 1 8.655 0.000 . . . . . . 8 D HN . 25880 1 35 . 1 1 8 8 ASP C C 13 177.093 0.000 . . . . . . 8 D C . 25880 1 36 . 1 1 8 8 ASP CA C 13 53.339 0.000 . . . . . . 8 D CA . 25880 1 37 . 1 1 8 8 ASP CB C 13 42.309 0.000 . . . . . . 8 D CB . 25880 1 38 . 1 1 8 8 ASP N N 15 121.175 0.000 . . . . . . 8 D N . 25880 1 39 . 1 1 9 9 LYS H H 1 8.577 0.000 . . . . . . 9 K HN . 25880 1 40 . 1 1 9 9 LYS C C 13 179.060 0.000 . . . . . . 9 K C . 25880 1 41 . 1 1 9 9 LYS CA C 13 59.399 0.000 . . . . . . 9 K CA . 25880 1 42 . 1 1 9 9 LYS CB C 13 31.960 0.000 . . . . . . 9 K CB . 25880 1 43 . 1 1 9 9 LYS N N 15 119.877 0.000 . . . . . . 9 K N . 25880 1 44 . 1 1 10 10 ASP H H 1 8.530 0.000 . . . . . . 10 D HN . 25880 1 45 . 1 1 10 10 ASP C C 13 175.966 0.000 . . . . . . 10 D C . 25880 1 46 . 1 1 10 10 ASP CA C 13 57.288 0.000 . . . . . . 10 D CA . 25880 1 47 . 1 1 10 10 ASP CB C 13 39.994 0.000 . . . . . . 10 D CB . 25880 1 48 . 1 1 10 10 ASP N N 15 121.525 0.000 . . . . . . 10 D N . 25880 1 49 . 1 1 11 11 GLN H H 1 8.343 0.000 . . . . . . 11 Q HN . 25880 1 50 . 1 1 11 11 GLN C C 13 178.658 0.000 . . . . . . 11 Q C . 25880 1 51 . 1 1 11 11 GLN CA C 13 58.922 0.000 . . . . . . 11 Q CA . 25880 1 52 . 1 1 11 11 GLN CB C 13 29.305 0.000 . . . . . . 11 Q CB . 25880 1 53 . 1 1 11 11 GLN N N 15 122.549 0.000 . . . . . . 11 Q N . 25880 1 54 . 1 1 12 12 ILE H H 1 8.220 0.000 . . . . . . 12 I HN . 25880 1 55 . 1 1 12 12 ILE C C 13 177.494 0.000 . . . . . . 12 I C . 25880 1 56 . 1 1 12 12 ILE CA C 13 64.505 0.000 . . . . . . 12 I CA . 25880 1 57 . 1 1 12 12 ILE CB C 13 36.726 0.000 . . . . . . 12 I CB . 25880 1 58 . 1 1 12 12 ILE N N 15 118.903 0.000 . . . . . . 12 I N . 25880 1 59 . 1 1 13 13 ALA H H 1 7.873 0.000 . . . . . . 13 A HN . 25880 1 60 . 1 1 13 13 ALA C C 13 180.585 0.000 . . . . . . 13 A C . 25880 1 61 . 1 1 13 13 ALA CA C 13 55.313 0.000 . . . . . . 13 A CA . 25880 1 62 . 1 1 13 13 ALA CB C 13 17.935 0.000 . . . . . . 13 A CB . 25880 1 63 . 1 1 13 13 ALA N N 15 121.275 0.000 . . . . . . 13 A N . 25880 1 64 . 1 1 14 14 LEU H H 1 7.776 0.000 . . . . . . 14 L HN . 25880 1 65 . 1 1 14 14 LEU C C 13 179.739 0.000 . . . . . . 14 L C . 25880 1 66 . 1 1 14 14 LEU CA C 13 58.854 0.000 . . . . . . 14 L CA . 25880 1 67 . 1 1 14 14 LEU CB C 13 41.969 0.000 . . . . . . 14 L CB . 25880 1 68 . 1 1 14 14 LEU N N 15 120.326 0.000 . . . . . . 14 L N . 25880 1 69 . 1 1 15 15 LEU H H 1 8.223 0.000 . . . . . . 15 L HN . 25880 1 70 . 1 1 15 15 LEU C C 13 178.939 0.000 . . . . . . 15 L C . 25880 1 71 . 1 1 15 15 LEU CA C 13 58.105 0.000 . . . . . . 15 L CA . 25880 1 72 . 1 1 15 15 LEU CB C 13 41.492 0.000 . . . . . . 15 L CB . 25880 1 73 . 1 1 15 15 LEU N N 15 119.777 0.000 . . . . . . 15 L N . 25880 1 74 . 1 1 16 16 LYS H H 1 9.149 0.000 . . . . . . 16 K HN . 25880 1 75 . 1 1 16 16 LYS C C 13 178.056 0.000 . . . . . . 16 K C . 25880 1 76 . 1 1 16 16 LYS CA C 13 59.739 0.000 . . . . . . 16 K CA . 25880 1 77 . 1 1 16 16 LYS CB C 13 32.233 0.000 . . . . . . 16 K CB . 25880 1 78 . 1 1 16 16 LYS N N 15 121.450 0.000 . . . . . . 16 K N . 25880 1 79 . 1 1 17 17 ARG H H 1 8.037 0.000 . . . . . . 17 R HN . 25880 1 80 . 1 1 17 17 ARG C C 13 179.581 0.000 . . . . . . 17 R C . 25880 1 81 . 1 1 17 17 ARG CA C 13 59.399 0.000 . . . . . . 17 R CA . 25880 1 82 . 1 1 17 17 ARG CB C 13 30.190 0.000 . . . . . . 17 R CB . 25880 1 83 . 1 1 17 17 ARG N N 15 118.403 0.000 . . . . . . 17 R N . 25880 1 84 . 1 1 18 18 ALA H H 1 7.961 0.000 . . . . . . 18 A HN . 25880 1 85 . 1 1 18 18 ALA C C 13 178.096 0.000 . . . . . . 18 A C . 25880 1 86 . 1 1 18 18 ALA CA C 13 55.041 0.000 . . . . . . 18 A CA . 25880 1 87 . 1 1 18 18 ALA CB C 13 18.616 0.000 . . . . . . 18 A CB . 25880 1 88 . 1 1 18 18 ALA N N 15 122.162 0.000 . . . . . . 18 A N . 25880 1 89 . 1 1 19 19 PHE H H 1 8.769 0.000 . . . . . . 19 F HN . 25880 1 90 . 1 1 19 19 PHE C C 13 177.695 0.000 . . . . . . 19 F C . 25880 1 91 . 1 1 19 19 PHE CA C 13 62.054 0.000 . . . . . . 19 F CA . 25880 1 92 . 1 1 19 19 PHE CB C 13 40.199 0.000 . . . . . . 19 F CB . 25880 1 93 . 1 1 19 19 PHE N N 15 117.404 0.000 . . . . . . 19 F N . 25880 1 94 . 1 1 20 20 GLU H H 1 8.961 0.000 . . . . . . 20 E HN . 25880 1 95 . 1 1 20 20 GLU C C 13 179.260 0.000 . . . . . . 20 E C . 25880 1 96 . 1 1 20 20 GLU CA C 13 59.330 0.000 . . . . . . 20 E CA . 25880 1 97 . 1 1 20 20 GLU CB C 13 29.305 0.000 . . . . . . 20 E CB . 25880 1 98 . 1 1 20 20 GLU N N 15 117.254 0.000 . . . . . . 20 E N . 25880 1 99 . 1 1 21 21 ALA H H 1 7.757 0.000 . . . . . . 21 A HN . 25880 1 100 . 1 1 21 21 ALA C C 13 178.618 0.000 . . . . . . 21 A C . 25880 1 101 . 1 1 21 21 ALA CA C 13 54.428 0.000 . . . . . . 21 A CA . 25880 1 102 . 1 1 21 21 ALA CB C 13 17.458 0.000 . . . . . . 21 A CB . 25880 1 103 . 1 1 21 21 ALA N N 15 121.225 0.000 . . . . . . 21 A N . 25880 1 104 . 1 1 22 22 PHE H H 1 7.321 0.000 . . . . . . 22 F HN . 25880 1 105 . 1 1 22 22 PHE C C 13 176.571 0.000 . . . . . . 22 F C . 25880 1 106 . 1 1 22 22 PHE CA C 13 59.535 0.000 . . . . . . 22 F CA . 25880 1 107 . 1 1 22 22 PHE CB C 13 40.539 0.000 . . . . . . 22 F CB . 25880 1 108 . 1 1 22 22 PHE N N 15 114.898 0.000 . . . . . . 22 F N . 25880 1 109 . 1 1 23 23 ALA H H 1 8.585 0.000 . . . . . . 23 A HN . 25880 1 110 . 1 1 23 23 ALA C C 13 176.571 0.000 . . . . . . 23 A C . 25880 1 111 . 1 1 23 23 ALA CA C 13 54.428 0.000 . . . . . . 23 A CA . 25880 1 112 . 1 1 23 23 ALA CB C 13 18.548 0.000 . . . . . . 23 A CB . 25880 1 113 . 1 1 23 23 ALA N N 15 124.401 0.000 . . . . . . 23 A N . 25880 1 114 . 1 1 24 24 GLN H H 1 7.996 0.000 . . . . . . 24 Q HN . 25880 1 115 . 1 1 24 24 GLN C C 13 175.407 0.000 . . . . . . 24 Q C . 25880 1 116 . 1 1 24 24 GLN CA C 13 57.424 0.000 . . . . . . 24 Q CA . 25880 1 117 . 1 1 24 24 GLN CB C 13 26.377 0.000 . . . . . . 24 Q CB . 25880 1 118 . 1 1 24 24 GLN N N 15 112.809 0.000 . . . . . . 24 Q N . 25880 1 119 . 1 1 25 25 GLU H H 1 9.102 0.000 . . . . . . 25 E HN . 25880 1 120 . 1 1 25 25 GLU C C 13 176.491 0.000 . . . . . . 25 E C . 25880 1 121 . 1 1 25 25 GLU CA C 13 57.492 0.000 . . . . . . 25 E CA . 25880 1 122 . 1 1 25 25 GLU CB C 13 28.079 0.000 . . . . . . 25 E CB . 25880 1 123 . 1 1 25 25 GLU N N 15 119.927 0.000 . . . . . . 25 E N . 25880 1 124 . 1 1 26 26 LYS H H 1 7.922 0.000 . . . . . . 26 K HN . 25880 1 125 . 1 1 26 26 LYS C C 13 175.688 0.000 . . . . . . 26 K C . 25880 1 126 . 1 1 26 26 LYS CA C 13 55.518 0.000 . . . . . . 26 K CA . 25880 1 127 . 1 1 26 26 LYS CB C 13 33.322 0.000 . . . . . . 26 K CB . 25880 1 128 . 1 1 26 26 LYS N N 15 120.076 0.000 . . . . . . 26 K N . 25880 1 129 . 1 1 27 27 SER H H 1 8.377 0.000 . . . . . . 27 S HN . 25880 1 130 . 1 1 27 27 SER C C 13 172.638 0.000 . . . . . . 27 S C . 25880 1 131 . 1 1 27 27 SER CA C 13 58.173 0.000 . . . . . . 27 S CA . 25880 1 132 . 1 1 27 27 SER CB C 13 63.824 0.000 . . . . . . 27 S CB . 25880 1 133 . 1 1 27 27 SER N N 15 111.101 0.000 . . . . . . 27 S N . 25880 1 134 . 1 1 28 28 TYR H H 1 6.775 0.000 . . . . . . 28 Y HN . 25880 1 135 . 1 1 28 28 TYR C C 13 173.280 0.000 . . . . . . 28 Y C . 25880 1 136 . 1 1 28 28 TYR CA C 13 54.837 0.000 . . . . . . 28 Y CA . 25880 1 137 . 1 1 28 28 TYR CB C 13 41.220 0.000 . . . . . . 28 Y CB . 25880 1 138 . 1 1 28 28 TYR N N 15 114.988 0.000 . . . . . . 28 Y N . 25880 1 139 . 1 1 29 29 ILE H H 1 8.574 0.000 . . . . . . 29 I HN . 25880 1 140 . 1 1 29 29 ILE C C 13 179.056 0.000 . . . . . . 29 I C . 25880 1 141 . 1 1 29 29 ILE CA C 13 58.173 0.000 . . . . . . 29 I CA . 25880 1 142 . 1 1 29 29 ILE CB C 13 40.947 0.000 . . . . . . 29 I CB . 25880 1 143 . 1 1 29 29 ILE N N 15 110.125 0.000 . . . . . . 29 I N . 25880 1 144 . 1 1 30 30 GLU H H 1 8.333 0.000 . . . . . . 30 E HN . 25880 1 145 . 1 1 30 30 GLU CA C 13 55.994 0.000 . . . . . . 30 E CA . 25880 1 146 . 1 1 30 30 GLU CB C 13 30.326 0.000 . . . . . . 30 E CB . 25880 1 147 . 1 1 30 30 GLU N N 15 122.687 0.000 . . . . . . 30 E N . 25880 1 148 . 1 1 31 31 ALA H H 1 8.738 0.000 . . . . . . 31 A HN . 25880 1 149 . 1 1 31 31 ALA C C 13 178.618 0.000 . . . . . . 31 A C . 25880 1 150 . 1 1 31 31 ALA CA C 13 55.313 0.000 . . . . . . 31 A CA . 25880 1 151 . 1 1 31 31 ALA CB C 13 17.799 0.000 . . . . . . 31 A CB . 25880 1 152 . 1 1 31 31 ALA N N 15 125.576 0.000 . . . . . . 31 A N . 25880 1 153 . 1 1 32 32 ASN H H 1 8.444 0.000 . . . . . . 32 N HN . 25880 1 154 . 1 1 32 32 ASN C C 13 176.611 0.000 . . . . . . 32 N C . 25880 1 155 . 1 1 32 32 ASN CA C 13 54.633 0.000 . . . . . . 32 N CA . 25880 1 156 . 1 1 32 32 ASN CB C 13 37.135 0.000 . . . . . . 32 N CB . 25880 1 157 . 1 1 32 32 ASN N N 15 112.185 0.000 . . . . . . 32 N N . 25880 1 158 . 1 1 33 33 MET H H 1 8.072 0.000 . . . . . . 33 M HN . 25880 1 159 . 1 1 33 33 MET C C 13 177.133 0.000 . . . . . . 33 M C . 25880 1 160 . 1 1 33 33 MET CA C 13 55.313 0.000 . . . . . . 33 M CA . 25880 1 161 . 1 1 33 33 MET CB C 13 32.505 0.000 . . . . . . 33 M CB . 25880 1 162 . 1 1 33 33 MET N N 15 118.004 0.000 . . . . . . 33 M N . 25880 1 163 . 1 1 34 34 VAL H H 1 7.593 0.000 . . . . . . 34 V HN . 25880 1 164 . 1 1 34 34 VAL C C 13 177.053 0.000 . . . . . . 34 V C . 25880 1 165 . 1 1 34 34 VAL CA C 13 67.569 0.000 . . . . . . 34 V CA . 25880 1 166 . 1 1 34 34 VAL CB C 13 31.075 0.000 . . . . . . 34 V CB . 25880 1 167 . 1 1 34 34 VAL N N 15 118.828 0.000 . . . . . . 34 V N . 25880 1 168 . 1 1 35 35 GLY H H 1 8.872 0.000 . . . . . . 35 G HN . 25880 1 169 . 1 1 35 35 GLY C C 13 176.090 0.000 . . . . . . 35 G C . 25880 1 170 . 1 1 35 35 GLY CA C 13 47.824 0.000 . . . . . . 35 G CA . 25880 1 171 . 1 1 35 35 GLY N N 15 107.270 0.000 . . . . . . 35 G N . 25880 1 172 . 1 1 36 36 THR H H 1 7.681 0.000 . . . . . . 36 T HN . 25880 1 173 . 1 1 36 36 THR C C 13 176.330 0.000 . . . . . . 36 T C . 25880 1 174 . 1 1 36 36 THR CA C 13 66.275 0.000 . . . . . . 36 T CA . 25880 1 175 . 1 1 36 36 THR CB C 13 68.522 0.000 . . . . . . 36 T CB . 25880 1 176 . 1 1 36 36 THR N N 15 119.527 0.000 . . . . . . 36 T N . 25880 1 177 . 1 1 37 37 ILE H H 1 7.725 0.000 . . . . . . 37 I HN . 25880 1 178 . 1 1 37 37 ILE C C 13 177.855 0.000 . . . . . . 37 I C . 25880 1 179 . 1 1 37 37 ILE CA C 13 65.799 0.000 . . . . . . 37 I CA . 25880 1 180 . 1 1 37 37 ILE CB C 13 37.543 0.000 . . . . . . 37 I CB . 25880 1 181 . 1 1 37 37 ILE N N 15 122.636 0.000 . . . . . . 37 I N . 25880 1 182 . 1 1 38 38 LEU H H 1 8.364 0.000 . . . . . . 38 L HN . 25880 1 183 . 1 1 38 38 LEU C C 13 179.340 0.000 . . . . . . 38 L C . 25880 1 184 . 1 1 38 38 LEU CA C 13 58.581 0.000 . . . . . . 38 L CA . 25880 1 185 . 1 1 38 38 LEU CB C 13 39.858 0.000 . . . . . . 38 L CB . 25880 1 186 . 1 1 38 38 LEU N N 15 118.253 0.000 . . . . . . 38 L N . 25880 1 187 . 1 1 39 39 GLN H H 1 8.065 0.000 . . . . . . 39 Q HN . 25880 1 188 . 1 1 39 39 GLN C C 13 180.544 0.000 . . . . . . 39 Q C . 25880 1 189 . 1 1 39 39 GLN CA C 13 59.399 0.000 . . . . . . 39 Q CA . 25880 1 190 . 1 1 39 39 GLN CB C 13 28.147 0.000 . . . . . . 39 Q CB . 25880 1 191 . 1 1 39 39 GLN N N 15 119.102 0.000 . . . . . . 39 Q N . 25880 1 192 . 1 1 40 40 MET H H 1 8.079 0.000 . . . . . . 40 M HN . 25880 1 193 . 1 1 40 40 MET C C 13 177.936 0.000 . . . . . . 40 M C . 25880 1 194 . 1 1 40 40 MET CA C 13 58.786 0.000 . . . . . . 40 M CA . 25880 1 195 . 1 1 40 40 MET CB C 13 31.824 0.000 . . . . . . 40 M CB . 25880 1 196 . 1 1 40 40 MET N N 15 122.586 0.000 . . . . . . 40 M N . 25880 1 197 . 1 1 41 41 LEU H H 1 7.702 0.000 . . . . . . 41 L HN . 25880 1 198 . 1 1 41 41 LEU C C 13 176.330 0.000 . . . . . . 41 L C . 25880 1 199 . 1 1 41 41 LEU CA C 13 54.769 0.000 . . . . . . 41 L CA . 25880 1 200 . 1 1 41 41 LEU CB C 13 42.377 0.000 . . . . . . 41 L CB . 25880 1 201 . 1 1 41 41 LEU N N 15 118.104 0.000 . . . . . . 41 L N . 25880 1 202 . 1 1 42 42 GLY H H 1 7.835 0.000 . . . . . . 42 G HN . 25880 1 203 . 1 1 42 42 GLY C C 13 173.842 0.000 . . . . . . 42 G C . 25880 1 204 . 1 1 42 42 GLY CA C 13 45.101 0.000 . . . . . . 42 G CA . 25880 1 205 . 1 1 42 42 GLY N N 15 106.529 0.000 . . . . . . 42 G N . 25880 1 206 . 1 1 43 43 HIS H H 1 8.206 0.000 . . . . . . 43 H HN . 25880 1 207 . 1 1 43 43 HIS C C 13 172.718 0.000 . . . . . . 43 H C . 25880 1 208 . 1 1 43 43 HIS CA C 13 54.496 0.000 . . . . . . 43 H CA . 25880 1 209 . 1 1 43 43 HIS CB C 13 30.735 0.000 . . . . . . 43 H CB . 25880 1 210 . 1 1 43 43 HIS N N 15 120.201 0.000 . . . . . . 43 H N . 25880 1 211 . 1 1 44 44 GLU H H 1 8.535 0.000 . . . . . . 44 E HN . 25880 1 212 . 1 1 44 44 GLU C C 13 175.488 0.000 . . . . . . 44 E C . 25880 1 213 . 1 1 44 44 GLU CA C 13 56.062 0.000 . . . . . . 44 E CA . 25880 1 214 . 1 1 44 44 GLU CB C 13 29.645 0.000 . . . . . . 44 E CB . 25880 1 215 . 1 1 44 44 GLU N N 15 123.860 0.000 . . . . . . 44 E N . 25880 1 216 . 1 1 45 45 VAL H H 1 8.268 0.000 . . . . . . 45 V HN . 25880 1 217 . 1 1 45 45 VAL C C 13 175.046 0.000 . . . . . . 45 V C . 25880 1 218 . 1 1 45 45 VAL CA C 13 60.420 0.000 . . . . . . 45 V CA . 25880 1 219 . 1 1 45 45 VAL CB C 13 33.867 0.000 . . . . . . 45 V CB . 25880 1 220 . 1 1 45 45 VAL N N 15 124.257 0.000 . . . . . . 45 V N . 25880 1 221 . 1 1 46 46 SER H H 1 8.718 0.000 . . . . . . 46 S HN . 25880 1 222 . 1 1 46 46 SER C C 13 174.645 0.000 . . . . . . 46 S C . 25880 1 223 . 1 1 46 46 SER CA C 13 57.492 0.000 . . . . . . 46 S CA . 25880 1 224 . 1 1 46 46 SER CB C 13 64.709 0.000 . . . . . . 46 S CB . 25880 1 225 . 1 1 46 46 SER N N 15 121.675 0.000 . . . . . . 46 S N . 25880 1 226 . 1 1 47 47 ASP H H 1 8.838 0.000 . . . . . . 47 D HN . 25880 1 227 . 1 1 47 47 ASP C C 13 178.499 0.000 . . . . . . 47 D C . 25880 1 228 . 1 1 47 47 ASP CA C 13 57.833 0.000 . . . . . . 47 D CA . 25880 1 229 . 1 1 47 47 ASP CB C 13 40.335 0.000 . . . . . . 47 D CB . 25880 1 230 . 1 1 47 47 ASP N N 15 122.823 0.000 . . . . . . 47 D N . 25880 1 231 . 1 1 48 48 LYS H H 1 8.336 0.000 . . . . . . 48 K HN . 25880 1 232 . 1 1 48 48 LYS C C 13 178.578 0.000 . . . . . . 48 K C . 25880 1 233 . 1 1 48 48 LYS CA C 13 59.262 0.000 . . . . . . 48 K CA . 25880 1 234 . 1 1 48 48 LYS CB C 13 32.437 0.000 . . . . . . 48 K CB . 25880 1 235 . 1 1 48 48 LYS N N 15 120.076 0.000 . . . . . . 48 K N . 25880 1 236 . 1 1 49 49 GLN H H 1 7.674 0.000 . . . . . . 49 Q HN . 25880 1 237 . 1 1 49 49 GLN C C 13 178.537 0.000 . . . . . . 49 Q C . 25880 1 238 . 1 1 49 49 GLN CA C 13 58.377 0.000 . . . . . . 49 Q CA . 25880 1 239 . 1 1 49 49 GLN CB C 13 29.033 0.000 . . . . . . 49 Q CB . 25880 1 240 . 1 1 49 49 GLN N N 15 118.703 0.000 . . . . . . 49 Q N . 25880 1 241 . 1 1 50 50 LEU H H 1 8.376 0.000 . . . . . . 50 L HN . 25880 1 242 . 1 1 50 50 LEU C C 13 178.417 0.000 . . . . . . 50 L C . 25880 1 243 . 1 1 50 50 LEU CA C 13 57.696 0.000 . . . . . . 50 L CA . 25880 1 244 . 1 1 50 50 LEU CB C 13 41.492 0.000 . . . . . . 50 L CB . 25880 1 245 . 1 1 50 50 LEU N N 15 119.546 0.000 . . . . . . 50 L N . 25880 1 246 . 1 1 51 51 THR H H 1 8.197 0.000 . . . . . . 51 T HN . 25880 1 247 . 1 1 51 51 THR C C 13 175.769 0.000 . . . . . . 51 T C . 25880 1 248 . 1 1 51 51 THR CA C 13 66.820 0.000 . . . . . . 51 T CA . 25880 1 249 . 1 1 51 51 THR CB C 13 68.930 0.000 . . . . . . 51 T CB . 25880 1 250 . 1 1 51 51 THR N N 15 113.808 0.000 . . . . . . 51 T N . 25880 1 251 . 1 1 52 52 GLU H H 1 7.508 0.000 . . . . . . 52 E HN . 25880 1 252 . 1 1 52 52 GLU C C 13 178.738 0.000 . . . . . . 52 E C . 25880 1 253 . 1 1 52 52 GLU CA C 13 59.126 0.000 . . . . . . 52 E CA . 25880 1 254 . 1 1 52 52 GLU CB C 13 29.509 0.000 . . . . . . 52 E CB . 25880 1 255 . 1 1 52 52 GLU N N 15 118.637 0.000 . . . . . . 52 E N . 25880 1 256 . 1 1 53 53 ILE H H 1 7.894 0.000 . . . . . . 53 I HN . 25880 1 257 . 1 1 53 53 ILE C C 13 177.655 0.000 . . . . . . 53 I C . 25880 1 258 . 1 1 53 53 ILE CA C 13 63.960 0.000 . . . . . . 53 I CA . 25880 1 259 . 1 1 53 53 ILE CB C 13 37.952 0.000 . . . . . . 53 I CB . 25880 1 260 . 1 1 53 53 ILE N N 15 117.879 0.000 . . . . . . 53 I N . 25880 1 261 . 1 1 54 54 ILE H H 1 8.348 0.000 . . . . . . 54 I HN . 25880 1 262 . 1 1 54 54 ILE C C 13 177.374 0.000 . . . . . . 54 I C . 25880 1 263 . 1 1 54 54 ILE CA C 13 65.186 0.000 . . . . . . 54 I CA . 25880 1 264 . 1 1 54 54 ILE CB C 13 37.475 0.000 . . . . . . 54 I CB . 25880 1 265 . 1 1 54 54 ILE N N 15 121.450 0.000 . . . . . . 54 I N . 25880 1 266 . 1 1 55 55 VAL H H 1 7.658 0.000 . . . . . . 55 V HN . 25880 1 267 . 1 1 55 55 VAL C C 13 175.889 0.000 . . . . . . 55 V C . 25880 1 268 . 1 1 55 55 VAL CA C 13 64.981 0.000 . . . . . . 55 V CA . 25880 1 269 . 1 1 55 55 VAL CB C 13 31.416 0.000 . . . . . . 55 V CB . 25880 1 270 . 1 1 55 55 VAL N N 15 117.130 0.000 . . . . . . 55 V N . 25880 1 271 . 1 1 56 56 GLU H H 1 7.481 0.000 . . . . . . 56 E HN . 25880 1 272 . 1 1 56 56 GLU C C 13 178.136 0.000 . . . . . . 56 E C . 25880 1 273 . 1 1 56 56 GLU CA C 13 58.650 0.000 . . . . . . 56 E CA . 25880 1 274 . 1 1 56 56 GLU CB C 13 29.986 0.000 . . . . . . 56 E CB . 25880 1 275 . 1 1 56 56 GLU N N 15 118.456 0.000 . . . . . . 56 E N . 25880 1 276 . 1 1 57 57 VAL H H 1 7.771 0.000 . . . . . . 57 V HN . 25880 1 277 . 1 1 57 57 VAL C C 13 176.090 0.000 . . . . . . 57 V C . 25880 1 278 . 1 1 57 57 VAL CA C 13 62.667 0.000 . . . . . . 57 V CA . 25880 1 279 . 1 1 57 57 VAL CB C 13 32.505 0.000 . . . . . . 57 V CB . 25880 1 280 . 1 1 57 57 VAL N N 15 113.009 0.000 . . . . . . 57 V N . 25880 1 281 . 1 1 58 58 ASP H H 1 8.260 0.000 . . . . . . 58 D HN . 25880 1 282 . 1 1 58 58 ASP C C 13 177.053 0.000 . . . . . . 58 D C . 25880 1 283 . 1 1 58 58 ASP CA C 13 53.135 0.000 . . . . . . 58 D CA . 25880 1 284 . 1 1 58 58 ASP CB C 13 39.926 0.000 . . . . . . 58 D CB . 25880 1 285 . 1 1 58 58 ASP N N 15 121.725 0.000 . . . . . . 58 D N . 25880 1 286 . 1 1 59 59 ALA H H 1 8.142 0.000 . . . . . . 59 A HN . 25880 1 287 . 1 1 59 59 ALA C C 13 178.899 0.000 . . . . . . 59 A C . 25880 1 288 . 1 1 59 59 ALA CA C 13 54.701 0.000 . . . . . . 59 A CA . 25880 1 289 . 1 1 59 59 ALA CB C 13 18.752 0.000 . . . . . . 59 A CB . 25880 1 290 . 1 1 59 59 ALA N N 15 126.587 0.000 . . . . . . 59 A N . 25880 1 291 . 1 1 60 60 ASP H H 1 8.408 0.000 . . . . . . 60 D HN . 25880 1 292 . 1 1 60 60 ASP C C 13 177.414 0.000 . . . . . . 60 D C . 25880 1 293 . 1 1 60 60 ASP CA C 13 53.679 0.000 . . . . . . 60 D CA . 25880 1 294 . 1 1 60 60 ASP CB C 13 40.607 0.000 . . . . . . 60 D CB . 25880 1 295 . 1 1 60 60 ASP N N 15 114.907 0.000 . . . . . . 60 D N . 25880 1 296 . 1 1 61 61 GLY H H 1 7.980 0.000 . . . . . . 61 G HN . 25880 1 297 . 1 1 61 61 GLY C C 13 175.247 0.000 . . . . . . 61 G C . 25880 1 298 . 1 1 61 61 GLY CA C 13 46.667 0.000 . . . . . . 61 G CA . 25880 1 299 . 1 1 61 61 GLY N N 15 109.781 0.000 . . . . . . 61 G N . 25880 1 300 . 1 1 62 62 SER H H 1 8.706 0.000 . . . . . . 62 S HN . 25880 1 301 . 1 1 62 62 SER C C 13 176.330 0.000 . . . . . . 62 S C . 25880 1 302 . 1 1 62 62 SER CA C 13 59.330 0.000 . . . . . . 62 S CA . 25880 1 303 . 1 1 62 62 SER CB C 13 64.233 0.000 . . . . . . 62 S CB . 25880 1 304 . 1 1 62 62 SER N N 15 117.204 0.000 . . . . . . 62 S N . 25880 1 305 . 1 1 63 63 GLY H H 1 10.179 0.000 . . . . . . 63 G HN . 25880 1 306 . 1 1 63 63 GLY C C 13 173.441 0.000 . . . . . . 63 G C . 25880 1 307 . 1 1 63 63 GLY CA C 13 45.918 0.000 . . . . . . 63 G CA . 25880 1 308 . 1 1 63 63 GLY N N 15 114.258 0.000 . . . . . . 63 G N . 25880 1 309 . 1 1 64 64 GLN H H 1 7.954 0.000 . . . . . . 64 Q HN . 25880 1 310 . 1 1 64 64 GLN C C 13 174.404 0.000 . . . . . . 64 Q C . 25880 1 311 . 1 1 64 64 GLN CA C 13 54.428 0.000 . . . . . . 64 Q CA . 25880 1 312 . 1 1 64 64 GLN CB C 13 29.986 0.000 . . . . . . 64 Q CB . 25880 1 313 . 1 1 64 64 GLN N N 15 119.477 0.000 . . . . . . 64 Q N . 25880 1 314 . 1 1 65 65 LEU H H 1 9.088 0.000 . . . . . . 65 L HN . 25880 1 315 . 1 1 65 65 LEU C C 13 176.571 0.000 . . . . . . 65 L C . 25880 1 316 . 1 1 65 65 LEU CA C 13 54.156 0.000 . . . . . . 65 L CA . 25880 1 317 . 1 1 65 65 LEU CB C 13 44.079 0.000 . . . . . . 65 L CB . 25880 1 318 . 1 1 65 65 LEU N N 15 121.999 0.000 . . . . . . 65 L N . 25880 1 319 . 1 1 66 66 GLU H H 1 8.968 0.000 . . . . . . 66 E HN . 25880 1 320 . 1 1 66 66 GLU C C 13 177.253 0.000 . . . . . . 66 E C . 25880 1 321 . 1 1 66 66 GLU CA C 13 56.062 0.000 . . . . . . 66 E CA . 25880 1 322 . 1 1 66 66 GLU CB C 13 30.599 0.000 . . . . . . 66 E CB . 25880 1 323 . 1 1 66 66 GLU N N 15 122.748 0.000 . . . . . . 66 E N . 25880 1 324 . 1 1 67 67 PHE H H 1 9.197 0.000 . . . . . . 67 F HN . 25880 1 325 . 1 1 67 67 PHE C C 13 176.651 0.000 . . . . . . 67 F C . 25880 1 326 . 1 1 67 67 PHE CA C 13 62.530 0.000 . . . . . . 67 F CA . 25880 1 327 . 1 1 67 67 PHE CB C 13 38.292 0.000 . . . . . . 67 F CB . 25880 1 328 . 1 1 67 67 PHE N N 15 122.299 0.000 . . . . . . 67 F N . 25880 1 329 . 1 1 68 68 GLU H H 1 9.267 0.000 . . . . . . 68 E HN . 25880 1 330 . 1 1 68 68 GLU C C 13 178.979 0.000 . . . . . . 68 E C . 25880 1 331 . 1 1 68 68 GLU CA C 13 60.692 0.000 . . . . . . 68 E CA . 25880 1 332 . 1 1 68 68 GLU CB C 13 28.420 0.000 . . . . . . 68 E CB . 25880 1 333 . 1 1 68 68 GLU N N 15 116.081 0.000 . . . . . . 68 E N . 25880 1 334 . 1 1 69 69 GLU H H 1 7.275 0.000 . . . . . . 69 E HN . 25880 1 335 . 1 1 69 69 GLU C C 13 177.963 0.000 . . . . . . 69 E C . 25880 1 336 . 1 1 69 69 GLU CA C 13 58.922 0.000 . . . . . . 69 E CA . 25880 1 337 . 1 1 69 69 GLU CB C 13 29.850 0.000 . . . . . . 69 E CB . 25880 1 338 . 1 1 69 69 GLU N N 15 118.619 0.000 . . . . . . 69 E N . 25880 1 339 . 1 1 70 70 PHE H H 1 8.380 0.000 . . . . . . 70 F HN . 25880 1 340 . 1 1 70 70 PHE C C 13 175.929 0.000 . . . . . . 70 F C . 25880 1 341 . 1 1 70 70 PHE CA C 13 60.896 0.000 . . . . . . 70 F CA . 25880 1 342 . 1 1 70 70 PHE CB C 13 38.701 0.000 . . . . . . 70 F CB . 25880 1 343 . 1 1 70 70 PHE N N 15 119.677 0.000 . . . . . . 70 F N . 25880 1 344 . 1 1 71 71 VAL H H 1 8.481 0.000 . . . . . . 71 V HN . 25880 1 345 . 1 1 71 71 VAL C C 13 176.732 0.000 . . . . . . 71 V C . 25880 1 346 . 1 1 71 71 VAL CA C 13 67.160 0.000 . . . . . . 71 V CA . 25880 1 347 . 1 1 71 71 VAL CB C 13 30.599 0.000 . . . . . . 71 V CB . 25880 1 348 . 1 1 71 71 VAL N N 15 119.998 0.000 . . . . . . 71 V N . 25880 1 349 . 1 1 72 72 THR H H 1 7.473 0.000 . . . . . . 72 T HN . 25880 1 350 . 1 1 72 72 THR C C 13 176.009 0.000 . . . . . . 72 T C . 25880 1 351 . 1 1 72 72 THR CA C 13 66.616 0.000 . . . . . . 72 T CA . 25880 1 352 . 1 1 72 72 THR CB C 13 68.386 0.000 . . . . . . 72 T CB . 25880 1 353 . 1 1 72 72 THR N N 15 114.682 0.000 . . . . . . 72 T N . 25880 1 354 . 1 1 73 73 LEU H H 1 7.549 0.000 . . . . . . 73 L HN . 25880 1 355 . 1 1 73 73 LEU C C 13 177.454 0.000 . . . . . . 73 L C . 25880 1 356 . 1 1 73 73 LEU CA C 13 58.309 0.000 . . . . . . 73 L CA . 25880 1 357 . 1 1 73 73 LEU CB C 13 42.105 0.000 . . . . . . 73 L CB . 25880 1 358 . 1 1 73 73 LEU N N 15 122.012 0.000 . . . . . . 73 L N . 25880 1 359 . 1 1 74 74 ALA H H 1 8.577 0.000 . . . . . . 74 A HN . 25880 1 360 . 1 1 74 74 ALA C C 13 179.381 0.000 . . . . . . 74 A C . 25880 1 361 . 1 1 74 74 ALA CA C 13 54.564 0.000 . . . . . . 74 A CA . 25880 1 362 . 1 1 74 74 ALA CB C 13 18.548 0.000 . . . . . . 74 A CB . 25880 1 363 . 1 1 74 74 ALA N N 15 119.552 0.000 . . . . . . 74 A N . 25880 1 364 . 1 1 75 75 ALA H H 1 8.519 0.000 . . . . . . 75 A HN . 25880 1 365 . 1 1 75 75 ALA C C 13 179.220 0.000 . . . . . . 75 A C . 25880 1 366 . 1 1 75 75 ALA CA C 13 55.313 0.000 . . . . . . 75 A CA . 25880 1 367 . 1 1 75 75 ALA CB C 13 17.867 0.000 . . . . . . 75 A CB . 25880 1 368 . 1 1 75 75 ALA N N 15 118.453 0.000 . . . . . . 75 A N . 25880 1 369 . 1 1 76 76 ARG H H 1 7.311 0.000 . . . . . . 76 R HN . 25880 1 370 . 1 1 76 76 ARG C C 13 176.892 0.000 . . . . . . 76 R C . 25880 1 371 . 1 1 76 76 ARG CA C 13 57.424 0.000 . . . . . . 76 R CA . 25880 1 372 . 1 1 76 76 ARG CB C 13 28.760 0.000 . . . . . . 76 R CB . 25880 1 373 . 1 1 76 76 ARG N N 15 114.627 0.000 . . . . . . 76 R N . 25880 1 374 . 1 1 77 77 PHE H H 1 7.521 0.000 . . . . . . 77 F HN . 25880 1 375 . 1 1 77 77 PHE C C 13 175.889 0.000 . . . . . . 77 F C . 25880 1 376 . 1 1 77 77 PHE CA C 13 58.922 0.000 . . . . . . 77 F CA . 25880 1 377 . 1 1 77 77 PHE CB C 13 38.837 0.000 . . . . . . 77 F CB . 25880 1 378 . 1 1 77 77 PHE N N 15 116.380 0.000 . . . . . . 77 F N . 25880 1 379 . 1 1 78 78 LEU H H 1 7.482 0.000 . . . . . . 78 L HN . 25880 1 380 . 1 1 78 78 LEU C C 13 177.253 0.000 . . . . . . 78 L C . 25880 1 381 . 1 1 78 78 LEU CA C 13 55.586 0.000 . . . . . . 78 L CA . 25880 1 382 . 1 1 78 78 LEU CB C 13 41.696 0.000 . . . . . . 78 L CB . 25880 1 383 . 1 1 78 78 LEU N N 15 117.904 0.000 . . . . . . 78 L N . 25880 1 384 . 1 1 79 79 THR H H 1 7.502 0.000 . . . . . . 79 T HN . 25880 1 385 . 1 1 79 79 THR C C 13 174.203 0.000 . . . . . . 79 T C . 25880 1 386 . 1 1 79 79 THR CA C 13 61.373 0.000 . . . . . . 79 T CA . 25880 1 387 . 1 1 79 79 THR CB C 13 69.816 0.000 . . . . . . 79 T CB . 25880 1 388 . 1 1 79 79 THR N N 15 110.851 0.000 . . . . . . 79 T N . 25880 1 389 . 1 1 80 80 GLU H H 1 8.183 0.000 . . . . . . 80 E HN . 25880 1 390 . 1 1 80 80 GLU C C 13 176.356 0.000 . . . . . . 80 E C . 25880 1 391 . 1 1 80 80 GLU CA C 13 56.471 0.000 . . . . . . 80 E CA . 25880 1 392 . 1 1 80 80 GLU CB C 13 30.258 0.000 . . . . . . 80 E CB . 25880 1 393 . 1 1 80 80 GLU N N 15 122.873 0.000 . . . . . . 80 E N . 25880 1 394 . 1 1 81 81 ASP H H 1 8.447 0.000 . . . . . . 81 D HN . 25880 1 395 . 1 1 81 81 ASP C C 13 175.769 0.000 . . . . . . 81 D C . 25880 1 396 . 1 1 81 81 ASP CA C 13 54.224 0.000 . . . . . . 81 D CA . 25880 1 397 . 1 1 81 81 ASP CB C 13 41.016 0.000 . . . . . . 81 D CB . 25880 1 398 . 1 1 81 81 ASP N N 15 122.024 0.000 . . . . . . 81 D N . 25880 1 399 . 1 1 82 82 ASN H H 1 8.470 0.000 . . . . . . 82 N HN . 25880 1 400 . 1 1 82 82 ASN C C 13 175.207 0.000 . . . . . . 82 N C . 25880 1 401 . 1 1 82 82 ASN CA C 13 53.203 0.000 . . . . . . 82 N CA . 25880 1 402 . 1 1 82 82 ASN CB C 13 39.245 0.000 . . . . . . 82 N CB . 25880 1 403 . 1 1 82 82 ASN N N 15 119.902 0.000 . . . . . . 82 N N . 25880 1 404 . 1 1 83 83 GLU H H 1 8.517 0.000 . . . . . . 83 E HN . 25880 1 405 . 1 1 83 83 GLU C C 13 176.628 0.000 . . . . . . 83 E C . 25880 1 406 . 1 1 83 83 GLU CA C 13 56.675 0.000 . . . . . . 83 E CA . 25880 1 407 . 1 1 83 83 GLU CB C 13 29.918 0.000 . . . . . . 83 E CB . 25880 1 408 . 1 1 83 83 GLU N N 15 121.874 0.000 . . . . . . 83 E N . 25880 1 409 . 1 1 84 84 GLU H H 1 8.471 0.000 . . . . . . 84 E HN . 25880 1 410 . 1 1 84 84 GLU N N 15 122.150 0.000 . . . . . . 84 E N . 25880 1 411 . 1 1 85 85 ASP C C 13 176.411 0.000 . . . . . . 85 D C . 25880 1 412 . 1 1 85 85 ASP CA C 13 54.428 0.000 . . . . . . 85 D CA . 25880 1 413 . 1 1 85 85 ASP CB C 13 41.016 0.000 . . . . . . 85 D CB . 25880 1 414 . 1 1 86 86 SER H H 1 8.273 0.000 . . . . . . 86 S HN . 25880 1 415 . 1 1 86 86 SER CA C 13 58.377 0.000 . . . . . . 86 S CA . 25880 1 416 . 1 1 86 86 SER CB C 13 63.892 0.000 . . . . . . 86 S CB . 25880 1 417 . 1 1 86 86 SER N N 15 116.730 0.000 . . . . . . 86 S N . 25880 1 418 . 1 1 87 87 ALA H H 1 8.312 0.000 . . . . . . 87 A HN . 25880 1 419 . 1 1 87 87 ALA C C 13 176.411 0.000 . . . . . . 87 A C . 25880 1 420 . 1 1 87 87 ALA CA C 13 52.318 0.000 . . . . . . 87 A CA . 25880 1 421 . 1 1 87 87 ALA CB C 13 19.296 0.000 . . . . . . 87 A CB . 25880 1 422 . 1 1 87 87 ALA N N 15 126.605 0.000 . . . . . . 87 A N . 25880 1 423 . 1 1 88 88 ALA H H 1 7.846 0.000 . . . . . . 88 A HN . 25880 1 424 . 1 1 88 88 ALA N N 15 129.162 0.000 . . . . . . 88 A N . 25880 1 stop_ save_