data_25912 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25912 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift of bacterial IscA protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-01 _Entry.Accession_date 2015-12-01 _Entry.Last_release_date 2016-01-19 _Entry.Original_release_date 2016-01-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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 Annalisa Pastore . . . . 25912 2 Matija Popovic . . . . 25912 3 Geoff Kelly . . . . 25912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 270 25912 '15N chemical shifts' 91 25912 '1H chemical shifts' 166 25912 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-07-22 2015-12-01 update BMRB 'update entry citation' 25912 1 . . 2016-01-19 2015-12-01 original author 'original release' 25912 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25912 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26887894 _Citation.Full_citation . _Citation.Title ; Chemical shift assignment of the difficult protein IscA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 227 _Citation.Page_last 231 _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 Matija Popovic . . . . 25912 1 2 Geoff Kelly . . . . 25912 1 3 Annalisa Pastore . . . . 25912 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Iron metabolism' 25912 1 'Iron sulphur clusters' 25912 1 metalloproteins 25912 1 'scaffold protein' 25912 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25912 _Assembly.ID 1 _Assembly.Name IscA _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'IscA, 1' 1 $IscA A . yes native no no . . . 25912 1 2 'IscA, 2' 1 $IscA B . no native no no . . . 25912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscA _Entity.Sf_category entity _Entity.Sf_framecode IscA _Entity.Entry_ID 25912 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscA _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 ; MSITLSDSAAARVNTFLANR GKGFGLRLGVRTSGCSGMAY VLEFVDEPTPEDIVFEDKGV KVVVDGKSLQFLDGTQLDFV KEGLNEGFKFTNPNVKDECG CGESFHV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 25912 1 2 2 SER . 25912 1 3 3 ILE . 25912 1 4 4 THR . 25912 1 5 5 LEU . 25912 1 6 6 SER . 25912 1 7 7 ASP . 25912 1 8 8 SER . 25912 1 9 9 ALA . 25912 1 10 10 ALA . 25912 1 11 11 ALA . 25912 1 12 12 ARG . 25912 1 13 13 VAL . 25912 1 14 14 ASN . 25912 1 15 15 THR . 25912 1 16 16 PHE . 25912 1 17 17 LEU . 25912 1 18 18 ALA . 25912 1 19 19 ASN . 25912 1 20 20 ARG . 25912 1 21 21 GLY . 25912 1 22 22 LYS . 25912 1 23 23 GLY . 25912 1 24 24 PHE . 25912 1 25 25 GLY . 25912 1 26 26 LEU . 25912 1 27 27 ARG . 25912 1 28 28 LEU . 25912 1 29 29 GLY . 25912 1 30 30 VAL . 25912 1 31 31 ARG . 25912 1 32 32 THR . 25912 1 33 33 SER . 25912 1 34 34 GLY . 25912 1 35 35 CYS . 25912 1 36 36 SER . 25912 1 37 37 GLY . 25912 1 38 38 MET . 25912 1 39 39 ALA . 25912 1 40 40 TYR . 25912 1 41 41 VAL . 25912 1 42 42 LEU . 25912 1 43 43 GLU . 25912 1 44 44 PHE . 25912 1 45 45 VAL . 25912 1 46 46 ASP . 25912 1 47 47 GLU . 25912 1 48 48 PRO . 25912 1 49 49 THR . 25912 1 50 50 PRO . 25912 1 51 51 GLU . 25912 1 52 52 ASP . 25912 1 53 53 ILE . 25912 1 54 54 VAL . 25912 1 55 55 PHE . 25912 1 56 56 GLU . 25912 1 57 57 ASP . 25912 1 58 58 LYS . 25912 1 59 59 GLY . 25912 1 60 60 VAL . 25912 1 61 61 LYS . 25912 1 62 62 VAL . 25912 1 63 63 VAL . 25912 1 64 64 VAL . 25912 1 65 65 ASP . 25912 1 66 66 GLY . 25912 1 67 67 LYS . 25912 1 68 68 SER . 25912 1 69 69 LEU . 25912 1 70 70 GLN . 25912 1 71 71 PHE . 25912 1 72 72 LEU . 25912 1 73 73 ASP . 25912 1 74 74 GLY . 25912 1 75 75 THR . 25912 1 76 76 GLN . 25912 1 77 77 LEU . 25912 1 78 78 ASP . 25912 1 79 79 PHE . 25912 1 80 80 VAL . 25912 1 81 81 LYS . 25912 1 82 82 GLU . 25912 1 83 83 GLY . 25912 1 84 84 LEU . 25912 1 85 85 ASN . 25912 1 86 86 GLU . 25912 1 87 87 GLY . 25912 1 88 88 PHE . 25912 1 89 89 LYS . 25912 1 90 90 PHE . 25912 1 91 91 THR . 25912 1 92 92 ASN . 25912 1 93 93 PRO . 25912 1 94 94 ASN . 25912 1 95 95 VAL . 25912 1 96 96 LYS . 25912 1 97 97 ASP . 25912 1 98 98 GLU . 25912 1 99 99 CYS . 25912 1 100 100 GLY . 25912 1 101 101 CYS . 25912 1 102 102 GLY . 25912 1 103 103 GLU . 25912 1 104 104 SER . 25912 1 105 105 PHE . 25912 1 106 106 HIS . 25912 1 107 107 VAL . 25912 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 25912 1 . SER 2 2 25912 1 . ILE 3 3 25912 1 . THR 4 4 25912 1 . LEU 5 5 25912 1 . SER 6 6 25912 1 . ASP 7 7 25912 1 . SER 8 8 25912 1 . ALA 9 9 25912 1 . ALA 10 10 25912 1 . ALA 11 11 25912 1 . ARG 12 12 25912 1 . VAL 13 13 25912 1 . ASN 14 14 25912 1 . THR 15 15 25912 1 . PHE 16 16 25912 1 . LEU 17 17 25912 1 . ALA 18 18 25912 1 . ASN 19 19 25912 1 . ARG 20 20 25912 1 . GLY 21 21 25912 1 . LYS 22 22 25912 1 . GLY 23 23 25912 1 . PHE 24 24 25912 1 . GLY 25 25 25912 1 . LEU 26 26 25912 1 . ARG 27 27 25912 1 . LEU 28 28 25912 1 . GLY 29 29 25912 1 . VAL 30 30 25912 1 . ARG 31 31 25912 1 . THR 32 32 25912 1 . SER 33 33 25912 1 . GLY 34 34 25912 1 . CYS 35 35 25912 1 . SER 36 36 25912 1 . GLY 37 37 25912 1 . MET 38 38 25912 1 . ALA 39 39 25912 1 . TYR 40 40 25912 1 . VAL 41 41 25912 1 . LEU 42 42 25912 1 . GLU 43 43 25912 1 . PHE 44 44 25912 1 . VAL 45 45 25912 1 . ASP 46 46 25912 1 . GLU 47 47 25912 1 . PRO 48 48 25912 1 . THR 49 49 25912 1 . PRO 50 50 25912 1 . GLU 51 51 25912 1 . ASP 52 52 25912 1 . ILE 53 53 25912 1 . VAL 54 54 25912 1 . PHE 55 55 25912 1 . GLU 56 56 25912 1 . ASP 57 57 25912 1 . LYS 58 58 25912 1 . GLY 59 59 25912 1 . VAL 60 60 25912 1 . LYS 61 61 25912 1 . VAL 62 62 25912 1 . VAL 63 63 25912 1 . VAL 64 64 25912 1 . ASP 65 65 25912 1 . GLY 66 66 25912 1 . LYS 67 67 25912 1 . SER 68 68 25912 1 . LEU 69 69 25912 1 . GLN 70 70 25912 1 . PHE 71 71 25912 1 . LEU 72 72 25912 1 . ASP 73 73 25912 1 . GLY 74 74 25912 1 . THR 75 75 25912 1 . GLN 76 76 25912 1 . LEU 77 77 25912 1 . ASP 78 78 25912 1 . PHE 79 79 25912 1 . VAL 80 80 25912 1 . LYS 81 81 25912 1 . GLU 82 82 25912 1 . GLY 83 83 25912 1 . LEU 84 84 25912 1 . ASN 85 85 25912 1 . GLU 86 86 25912 1 . GLY 87 87 25912 1 . PHE 88 88 25912 1 . LYS 89 89 25912 1 . PHE 90 90 25912 1 . THR 91 91 25912 1 . ASN 92 92 25912 1 . PRO 93 93 25912 1 . ASN 94 94 25912 1 . VAL 95 95 25912 1 . LYS 96 96 25912 1 . ASP 97 97 25912 1 . GLU 98 98 25912 1 . CYS 99 99 25912 1 . GLY 100 100 25912 1 . CYS 101 101 25912 1 . GLY 102 102 25912 1 . GLU 103 103 25912 1 . SER 104 104 25912 1 . PHE 105 105 25912 1 . HIS 106 106 25912 1 . VAL 107 107 25912 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 25912 _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 $IscA . 562 plasmid . 'Escherichia coli' enterobacteria . . Bacteria Eubacteria Escherichia coli . . . . . . . . . . . . . 25912 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 25912 _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 $IscA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET30 . . . 25912 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25912 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50-400uM dissolved in aqueous buffer (20mM Tris-HCl 150mM NaCl 5mM TCEP pH 7.5)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IscA '[U-99% 13C; U-99% 15N]' . . 1 $IscA . . . 50 400 uM . . . . 25912 1 2 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 25912 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 25912 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 25912 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25912 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25912 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 25912 _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' 0.150 . M 25912 1 pH 7.5 . pH 25912 1 pressure 1 . atm 25912 1 temperature 298 . K 25912 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25912 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25912 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25912 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 25912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryoprobe' _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 25912 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'woth cryoprobe' _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 25912 _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 'with cryoprobe' . . 25912 1 2 spectrometer_2 Bruker Avance . 800 'woth cryoprobe' . . 25912 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 25912 _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 . . . . . . . . . . . . . . . . . . . . . 25912 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 1 6 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25912 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 25912 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25912 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25912 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25912 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 25912 _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 7 '3D 1H-15N NOESY' . . . 25912 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 170.477 0.000 . 1 . . . . 2 Ser C . 25912 1 2 . 1 1 2 2 SER CA C 13 57.021 0.000 . 1 . . . . 2 Ser CA . 25912 1 3 . 1 1 2 2 SER CB C 13 63.442 0.129 . 1 . . . . 2 Ser CB . 25912 1 4 . 1 1 3 3 ILE H H 1 6.392 0.024 . 1 . . . . 3 Ile H . 25912 1 5 . 1 1 3 3 ILE C C 13 174.670 0.000 . 1 . . . . 3 Ile C . 25912 1 6 . 1 1 3 3 ILE CA C 13 59.480 0.000 . 1 . . . . 3 Ile CA . 25912 1 7 . 1 1 3 3 ILE CB C 13 39.503 0.000 . 1 . . . . 3 Ile CB . 25912 1 8 . 1 1 3 3 ILE N N 15 120.959 0.055 . 1 . . . . 3 Ile N . 25912 1 9 . 1 1 4 4 THR H H 1 8.056 0.015 . 1 . . . . 4 Thr H . 25912 1 10 . 1 1 4 4 THR HA H 1 4.132 0.030 . 1 . . . . 4 Thr HA . 25912 1 11 . 1 1 4 4 THR HG21 H 1 0.971 0.001 . 1 . . . . 4 Thr HG21 . 25912 1 12 . 1 1 4 4 THR HG22 H 1 0.971 0.001 . 1 . . . . 4 Thr HG22 . 25912 1 13 . 1 1 4 4 THR HG23 H 1 0.971 0.001 . 1 . . . . 4 Thr HG23 . 25912 1 14 . 1 1 4 4 THR C C 13 172.683 0.000 . 1 . . . . 4 Thr C . 25912 1 15 . 1 1 4 4 THR CA C 13 59.131 0.323 . 1 . . . . 4 Thr CA . 25912 1 16 . 1 1 4 4 THR CB C 13 72.182 0.321 . 1 . . . . 4 Thr CB . 25912 1 17 . 1 1 4 4 THR CG2 C 13 21.015 0.199 . 1 . . . . 4 Thr CG2 . 25912 1 18 . 1 1 4 4 THR N N 15 116.174 0.079 . 1 . . . . 4 Thr N . 25912 1 19 . 1 1 5 5 LEU H H 1 9.633 0.015 . 1 . . . . 5 Leu H . 25912 1 20 . 1 1 5 5 LEU HA H 1 4.692 0.000 . 1 . . . . 5 Leu HA . 25912 1 21 . 1 1 5 5 LEU HB2 H 1 1.433 0.000 . 1 . . . . 5 Leu HB2 . 25912 1 22 . 1 1 5 5 LEU C C 13 176.483 0.000 . 1 . . . . 5 Leu C . 25912 1 23 . 1 1 5 5 LEU CA C 13 54.130 0.102 . 1 . . . . 5 Leu CA . 25912 1 24 . 1 1 5 5 LEU CB C 13 45.589 0.053 . 1 . . . . 5 Leu CB . 25912 1 25 . 1 1 5 5 LEU N N 15 122.911 0.095 . 1 . . . . 5 Leu N . 25912 1 26 . 1 1 6 6 SER H H 1 8.622 0.010 . 1 . . . . 6 Ser H . 25912 1 27 . 1 1 6 6 SER HA H 1 4.649 0.000 . 1 . . . . 6 Ser HA . 25912 1 28 . 1 1 6 6 SER C C 13 174.769 0.000 . 1 . . . . 6 Ser C . 25912 1 29 . 1 1 6 6 SER CA C 13 56.503 0.018 . 1 . . . . 6 Ser CA . 25912 1 30 . 1 1 6 6 SER CB C 13 65.270 0.092 . 1 . . . . 6 Ser CB . 25912 1 31 . 1 1 6 6 SER N N 15 115.643 0.068 . 1 . . . . 6 Ser N . 25912 1 32 . 1 1 7 7 ASP H H 1 9.052 0.008 . 1 . . . . 7 Asp H . 25912 1 33 . 1 1 7 7 ASP HA H 1 4.323 0.029 . 1 . . . . 7 Asp HA . 25912 1 34 . 1 1 7 7 ASP HB2 H 1 2.662 0.026 . 1 . . . . 7 Asp HB2 . 25912 1 35 . 1 1 7 7 ASP C C 13 179.581 0.000 . 1 . . . . 7 Asp C . 25912 1 36 . 1 1 7 7 ASP CA C 13 58.205 0.237 . 1 . . . . 7 Asp CA . 25912 1 37 . 1 1 7 7 ASP CB C 13 39.773 0.316 . 1 . . . . 7 Asp CB . 25912 1 38 . 1 1 7 7 ASP N N 15 121.015 0.054 . 1 . . . . 7 Asp N . 25912 1 39 . 1 1 8 8 SER H H 1 8.846 0.009 . 1 . . . . 8 Ser H . 25912 1 40 . 1 1 8 8 SER HA H 1 4.334 0.000 . 1 . . . . 8 Ser HA . 25912 1 41 . 1 1 8 8 SER HB2 H 1 4.100 0.000 . 1 . . . . 8 Ser HB2 . 25912 1 42 . 1 1 8 8 SER C C 13 177.594 0.000 . 1 . . . . 8 Ser C . 25912 1 43 . 1 1 8 8 SER CA C 13 60.977 0.000 . 1 . . . . 8 Ser CA . 25912 1 44 . 1 1 8 8 SER CB C 13 62.626 0.000 . 1 . . . . 8 Ser CB . 25912 1 45 . 1 1 8 8 SER N N 15 115.516 0.062 . 1 . . . . 8 Ser N . 25912 1 46 . 1 1 9 9 ALA H H 1 8.303 0.014 . 1 . . . . 9 Ala H . 25912 1 47 . 1 1 9 9 ALA HA H 1 3.961 0.020 . 1 . . . . 9 Ala HA . 25912 1 48 . 1 1 9 9 ALA HB1 H 1 1.408 0.024 . 1 . . . . 9 Ala HB1 . 25912 1 49 . 1 1 9 9 ALA HB2 H 1 1.408 0.024 . 1 . . . . 9 Ala HB2 . 25912 1 50 . 1 1 9 9 ALA HB3 H 1 1.408 0.024 . 1 . . . . 9 Ala HB3 . 25912 1 51 . 1 1 9 9 ALA C C 13 178.518 0.000 . 1 . . . . 9 Ala C . 25912 1 52 . 1 1 9 9 ALA CA C 13 55.251 0.200 . 1 . . . . 9 Ala CA . 25912 1 53 . 1 1 9 9 ALA CB C 13 17.929 0.183 . 1 . . . . 9 Ala CB . 25912 1 54 . 1 1 9 9 ALA N N 15 126.501 0.109 . 1 . . . . 9 Ala N . 25912 1 55 . 1 1 10 10 ALA H H 1 8.709 0.011 . 1 . . . . 10 Ala H . 25912 1 56 . 1 1 10 10 ALA HA H 1 3.843 0.022 . 1 . . . . 10 Ala HA . 25912 1 57 . 1 1 10 10 ALA HB1 H 1 1.448 0.019 . 1 . . . . 10 Ala HB1 . 25912 1 58 . 1 1 10 10 ALA HB2 H 1 1.448 0.019 . 1 . . . . 10 Ala HB2 . 25912 1 59 . 1 1 10 10 ALA HB3 H 1 1.448 0.019 . 1 . . . . 10 Ala HB3 . 25912 1 60 . 1 1 10 10 ALA C C 13 178.700 0.000 . 1 . . . . 10 Ala C . 25912 1 61 . 1 1 10 10 ALA CA C 13 55.460 0.221 . 1 . . . . 10 Ala CA . 25912 1 62 . 1 1 10 10 ALA CB C 13 17.845 0.290 . 1 . . . . 10 Ala CB . 25912 1 63 . 1 1 10 10 ALA N N 15 120.325 0.059 . 1 . . . . 10 Ala N . 25912 1 64 . 1 1 11 11 ALA H H 1 7.937 0.011 . 1 . . . . 11 Ala H . 25912 1 65 . 1 1 11 11 ALA HA H 1 4.172 0.000 . 1 . . . . 11 Ala HA . 25912 1 66 . 1 1 11 11 ALA HB1 H 1 1.465 0.014 . 1 . . . . 11 Ala HB1 . 25912 1 67 . 1 1 11 11 ALA HB2 H 1 1.465 0.014 . 1 . . . . 11 Ala HB2 . 25912 1 68 . 1 1 11 11 ALA HB3 H 1 1.465 0.014 . 1 . . . . 11 Ala HB3 . 25912 1 69 . 1 1 11 11 ALA C C 13 180.587 0.000 . 1 . . . . 11 Ala C . 25912 1 70 . 1 1 11 11 ALA CA C 13 54.832 0.265 . 1 . . . . 11 Ala CA . 25912 1 71 . 1 1 11 11 ALA CB C 13 17.385 0.246 . 1 . . . . 11 Ala CB . 25912 1 72 . 1 1 11 11 ALA N N 15 118.726 0.043 . 1 . . . . 11 Ala N . 25912 1 73 . 1 1 12 12 ARG H H 1 7.538 0.016 . 1 . . . . 12 Arg H . 25912 1 74 . 1 1 12 12 ARG HA H 1 3.871 0.000 . 1 . . . . 12 Arg HA . 25912 1 75 . 1 1 12 12 ARG C C 13 178.609 0.000 . 1 . . . . 12 Arg C . 25912 1 76 . 1 1 12 12 ARG CA C 13 57.731 0.000 . 1 . . . . 12 Arg CA . 25912 1 77 . 1 1 12 12 ARG CB C 13 29.451 0.000 . 1 . . . . 12 Arg CB . 25912 1 78 . 1 1 12 12 ARG N N 15 118.922 0.088 . 1 . . . . 12 Arg N . 25912 1 79 . 1 1 13 13 VAL H H 1 8.480 0.011 . 1 . . . . 13 Val H . 25912 1 80 . 1 1 13 13 VAL HA H 1 3.680 0.000 . 1 . . . . 13 Val HA . 25912 1 81 . 1 1 13 13 VAL C C 13 177.587 0.000 . 1 . . . . 13 Val C . 25912 1 82 . 1 1 13 13 VAL CA C 13 67.723 0.000 . 1 . . . . 13 Val CA . 25912 1 83 . 1 1 13 13 VAL CB C 13 31.340 0.000 . 1 . . . . 13 Val CB . 25912 1 84 . 1 1 13 13 VAL N N 15 118.991 0.156 . 1 . . . . 13 Val N . 25912 1 85 . 1 1 14 14 ASN H H 1 8.541 0.010 . 1 . . . . 14 Asn H . 25912 1 86 . 1 1 14 14 ASN HA H 1 4.512 0.024 . 1 . . . . 14 Asn HA . 25912 1 87 . 1 1 14 14 ASN HB2 H 1 2.852 0.004 . 2 . . . . 14 Asn HB2 . 25912 1 88 . 1 1 14 14 ASN HB3 H 1 2.650 0.003 . 2 . . . . 14 Asn HB3 . 25912 1 89 . 1 1 14 14 ASN C C 13 178.907 0.000 . 1 . . . . 14 Asn C . 25912 1 90 . 1 1 14 14 ASN CA C 13 56.758 0.021 . 1 . . . . 14 Asn CA . 25912 1 91 . 1 1 14 14 ASN CB C 13 37.667 0.248 . 1 . . . . 14 Asn CB . 25912 1 92 . 1 1 14 14 ASN N N 15 117.883 0.068 . 1 . . . . 14 Asn N . 25912 1 93 . 1 1 14 14 ASN ND2 N 15 111.008 0.118 . 1 . . . . 14 Asn ND2 . 25912 1 94 . 1 1 15 15 THR H H 1 8.084 0.026 . 1 . . . . 15 Thr H . 25912 1 95 . 1 1 15 15 THR HA H 1 4.146 0.002 . 1 . . . . 15 Thr HA . 25912 1 96 . 1 1 15 15 THR HB H 1 3.951 0.002 . 1 . . . . 15 Thr HB . 25912 1 97 . 1 1 15 15 THR HG21 H 1 1.131 0.005 . 1 . . . . 15 Thr HG21 . 25912 1 98 . 1 1 15 15 THR HG22 H 1 1.131 0.005 . 1 . . . . 15 Thr HG22 . 25912 1 99 . 1 1 15 15 THR HG23 H 1 1.131 0.005 . 1 . . . . 15 Thr HG23 . 25912 1 100 . 1 1 15 15 THR C C 13 175.962 0.000 . 1 . . . . 15 Thr C . 25912 1 101 . 1 1 15 15 THR CA C 13 66.933 0.180 . 1 . . . . 15 Thr CA . 25912 1 102 . 1 1 15 15 THR CB C 13 68.890 0.064 . 1 . . . . 15 Thr CB . 25912 1 103 . 1 1 15 15 THR CG2 C 13 21.015 0.000 . 1 . . . . 15 Thr CG2 . 25912 1 104 . 1 1 15 15 THR N N 15 118.177 0.094 . 1 . . . . 15 Thr N . 25912 1 105 . 1 1 16 16 PHE H H 1 8.156 0.010 . 1 . . . . 16 Phe H . 25912 1 106 . 1 1 16 16 PHE HA H 1 4.421 0.001 . 1 . . . . 16 Phe HA . 25912 1 107 . 1 1 16 16 PHE C C 13 178.485 0.000 . 1 . . . . 16 Phe C . 25912 1 108 . 1 1 16 16 PHE CA C 13 60.729 0.000 . 1 . . . . 16 Phe CA . 25912 1 109 . 1 1 16 16 PHE CB C 13 39.215 0.000 . 1 . . . . 16 Phe CB . 25912 1 110 . 1 1 16 16 PHE N N 15 122.130 0.146 . 1 . . . . 16 Phe N . 25912 1 111 . 1 1 17 17 LEU H H 1 8.749 0.015 . 1 . . . . 17 Leu H . 25912 1 112 . 1 1 17 17 LEU C C 13 179.592 0.000 . 1 . . . . 17 Leu C . 25912 1 113 . 1 1 17 17 LEU CA C 13 57.981 0.000 . 1 . . . . 17 Leu CA . 25912 1 114 . 1 1 17 17 LEU CB C 13 41.397 0.000 . 1 . . . . 17 Leu CB . 25912 1 115 . 1 1 17 17 LEU N N 15 120.254 0.106 . 1 . . . . 17 Leu N . 25912 1 116 . 1 1 18 18 ALA H H 1 8.093 0.010 . 1 . . . . 18 Ala H . 25912 1 117 . 1 1 18 18 ALA HA H 1 4.111 0.005 . 1 . . . . 18 Ala HA . 25912 1 118 . 1 1 18 18 ALA HB1 H 1 1.438 0.035 . 1 . . . . 18 Ala HB1 . 25912 1 119 . 1 1 18 18 ALA HB2 H 1 1.438 0.035 . 1 . . . . 18 Ala HB2 . 25912 1 120 . 1 1 18 18 ALA HB3 H 1 1.438 0.035 . 1 . . . . 18 Ala HB3 . 25912 1 121 . 1 1 18 18 ALA C C 13 180.392 0.000 . 1 . . . . 18 Ala C . 25912 1 122 . 1 1 18 18 ALA CA C 13 54.821 0.277 . 1 . . . . 18 Ala CA . 25912 1 123 . 1 1 18 18 ALA CB C 13 17.332 0.148 . 1 . . . . 18 Ala CB . 25912 1 124 . 1 1 18 18 ALA N N 15 123.341 0.132 . 1 . . . . 18 Ala N . 25912 1 125 . 1 1 19 19 ASN H H 1 8.012 0.012 . 1 . . . . 19 Asn H . 25912 1 126 . 1 1 19 19 ASN HA H 1 4.447 0.000 . 1 . . . . 19 Asn HA . 25912 1 127 . 1 1 19 19 ASN HD21 H 1 6.900 0.011 . 1 . . . . 19 Asn HD21 . 25912 1 128 . 1 1 19 19 ASN C C 13 176.592 0.000 . 1 . . . . 19 Asn C . 25912 1 129 . 1 1 19 19 ASN CA C 13 54.992 0.000 . 1 . . . . 19 Asn CA . 25912 1 130 . 1 1 19 19 ASN CB C 13 38.221 0.000 . 1 . . . . 19 Asn CB . 25912 1 131 . 1 1 19 19 ASN N N 15 116.196 0.049 . 1 . . . . 19 Asn N . 25912 1 132 . 1 1 19 19 ASN ND2 N 15 111.652 0.335 . 1 . . . . 19 Asn ND2 . 25912 1 133 . 1 1 20 20 ARG H H 1 7.897 0.009 . 1 . . . . 20 Arg H . 25912 1 134 . 1 1 20 20 ARG C C 13 177.643 0.000 . 1 . . . . 20 Arg C . 25912 1 135 . 1 1 20 20 ARG CA C 13 57.981 0.000 . 1 . . . . 20 Arg CA . 25912 1 136 . 1 1 20 20 ARG CB C 13 30.750 0.000 . 1 . . . . 20 Arg CB . 25912 1 137 . 1 1 20 20 ARG N N 15 120.401 0.120 . 1 . . . . 20 Arg N . 25912 1 138 . 1 1 21 21 GLY H H 1 7.761 0.013 . 1 . . . . 21 Gly H . 25912 1 139 . 1 1 21 21 GLY HA2 H 1 4.119 0.000 . 2 . . . . 21 Gly HA2 . 25912 1 140 . 1 1 21 21 GLY HA3 H 1 3.679 0.000 . 2 . . . . 21 Gly HA3 . 25912 1 141 . 1 1 21 21 GLY C C 13 172.672 0.000 . 1 . . . . 21 Gly C . 25912 1 142 . 1 1 21 21 GLY CA C 13 45.484 0.000 . 1 . . . . 21 Gly CA . 25912 1 143 . 1 1 21 21 GLY N N 15 106.091 0.169 . 1 . . . . 21 Gly N . 25912 1 144 . 1 1 22 22 LYS H H 1 7.492 0.022 . 1 . . . . 22 Lys H . 25912 1 145 . 1 1 22 22 LYS HA H 1 4.539 0.000 . 1 . . . . 22 Lys HA . 25912 1 146 . 1 1 22 22 LYS C C 13 175.059 0.000 . 1 . . . . 22 Lys C . 25912 1 147 . 1 1 22 22 LYS CA C 13 55.183 0.000 . 1 . . . . 22 Lys CA . 25912 1 148 . 1 1 22 22 LYS CB C 13 33.847 0.000 . 1 . . . . 22 Lys CB . 25912 1 149 . 1 1 22 22 LYS N N 15 115.363 0.099 . 1 . . . . 22 Lys N . 25912 1 150 . 1 1 23 23 GLY H H 1 8.508 0.012 . 1 . . . . 23 Gly H . 25912 1 151 . 1 1 23 23 GLY C C 13 172.164 0.000 . 1 . . . . 23 Gly C . 25912 1 152 . 1 1 23 23 GLY CA C 13 44.983 0.000 . 1 . . . . 23 Gly CA . 25912 1 153 . 1 1 23 23 GLY N N 15 108.379 0.087 . 1 . . . . 23 Gly N . 25912 1 154 . 1 1 24 24 PHE H H 1 9.064 0.017 . 1 . . . . 24 Phe H . 25912 1 155 . 1 1 24 24 PHE HA H 1 4.882 0.000 . 1 . . . . 24 Phe HA . 25912 1 156 . 1 1 24 24 PHE C C 13 176.142 0.000 . 1 . . . . 24 Phe C . 25912 1 157 . 1 1 24 24 PHE CA C 13 59.247 0.000 . 1 . . . . 24 Phe CA . 25912 1 158 . 1 1 24 24 PHE CB C 13 41.310 0.000 . 1 . . . . 24 Phe CB . 25912 1 159 . 1 1 24 24 PHE N N 15 122.861 0.211 . 1 . . . . 24 Phe N . 25912 1 160 . 1 1 25 25 GLY H H 1 7.683 0.009 . 1 . . . . 25 Gly H . 25912 1 161 . 1 1 25 25 GLY HA2 H 1 4.088 0.000 . 2 . . . . 25 Gly HA2 . 25912 1 162 . 1 1 25 25 GLY HA3 H 1 4.255 0.000 . 2 . . . . 25 Gly HA3 . 25912 1 163 . 1 1 25 25 GLY C C 13 170.477 0.000 . 1 . . . . 25 Gly C . 25912 1 164 . 1 1 25 25 GLY CA C 13 46.109 0.000 . 1 . . . . 25 Gly CA . 25912 1 165 . 1 1 25 25 GLY N N 15 102.653 0.094 . 1 . . . . 25 Gly N . 25912 1 166 . 1 1 26 26 LEU H H 1 8.837 0.021 . 1 . . . . 26 Leu H . 25912 1 167 . 1 1 26 26 LEU HA H 1 4.924 0.000 . 1 . . . . 26 Leu HA . 25912 1 168 . 1 1 26 26 LEU C C 13 174.442 0.000 . 1 . . . . 26 Leu C . 25912 1 169 . 1 1 26 26 LEU CA C 13 53.227 0.000 . 1 . . . . 26 Leu CA . 25912 1 170 . 1 1 26 26 LEU CB C 13 46.351 0.000 . 1 . . . . 26 Leu CB . 25912 1 171 . 1 1 26 26 LEU N N 15 123.841 0.055 . 1 . . . . 26 Leu N . 25912 1 172 . 1 1 27 27 ARG H H 1 9.576 0.013 . 1 . . . . 27 Arg H . 25912 1 173 . 1 1 27 27 ARG HA H 1 4.885 0.000 . 1 . . . . 27 Arg HA . 25912 1 174 . 1 1 27 27 ARG C C 13 174.970 0.000 . 1 . . . . 27 Arg C . 25912 1 175 . 1 1 27 27 ARG CA C 13 54.731 0.000 . 1 . . . . 27 Arg CA . 25912 1 176 . 1 1 27 27 ARG CB C 13 31.351 0.000 . 1 . . . . 27 Arg CB . 25912 1 177 . 1 1 27 27 ARG N N 15 125.388 0.094 . 1 . . . . 27 Arg N . 25912 1 178 . 1 1 28 28 LEU H H 1 8.041 0.010 . 1 . . . . 28 Leu H . 25912 1 179 . 1 1 28 28 LEU HA H 1 5.402 0.000 . 1 . . . . 28 Leu HA . 25912 1 180 . 1 1 28 28 LEU C C 13 175.797 0.000 . 1 . . . . 28 Leu C . 25912 1 181 . 1 1 28 28 LEU CA C 13 52.736 0.000 . 1 . . . . 28 Leu CA . 25912 1 182 . 1 1 28 28 LEU CB C 13 45.111 0.000 . 1 . . . . 28 Leu CB . 25912 1 183 . 1 1 28 28 LEU N N 15 126.113 0.195 . 1 . . . . 28 Leu N . 25912 1 184 . 1 1 29 29 GLY H H 1 8.834 0.009 . 1 . . . . 29 Gly H . 25912 1 185 . 1 1 29 29 GLY HA2 H 1 3.823 0.000 . 1 . . . . 29 Gly HA2 . 25912 1 186 . 1 1 29 29 GLY C C 13 171.842 0.000 . 1 . . . . 29 Gly C . 25912 1 187 . 1 1 29 29 GLY CA C 13 43.983 0.000 . 1 . . . . 29 Gly CA . 25912 1 188 . 1 1 29 29 GLY N N 15 111.089 0.176 . 1 . . . . 29 Gly N . 25912 1 189 . 1 1 30 30 VAL H H 1 8.255 0.009 . 1 . . . . 30 Val H . 25912 1 190 . 1 1 30 30 VAL HG11 H 1 0.645 0.006 . 1 . . . . 30 Val HG11 . 25912 1 191 . 1 1 30 30 VAL HG12 H 1 0.645 0.006 . 1 . . . . 30 Val HG12 . 25912 1 192 . 1 1 30 30 VAL HG13 H 1 0.645 0.006 . 1 . . . . 30 Val HG13 . 25912 1 193 . 1 1 30 30 VAL C C 13 174.908 0.000 . 1 . . . . 30 Val C . 25912 1 194 . 1 1 30 30 VAL CA C 13 59.601 0.000 . 1 . . . . 30 Val CA . 25912 1 195 . 1 1 30 30 VAL CB C 13 35.457 0.000 . 1 . . . . 30 Val CB . 25912 1 196 . 1 1 30 30 VAL N N 15 113.540 0.063 . 1 . . . . 30 Val N . 25912 1 197 . 1 1 31 31 ARG C C 13 177.986 0.000 . 1 . . . . 31 Arg C . 25912 1 198 . 1 1 32 32 THR H H 1 8.426 0.010 . 1 . . . . 32 Thr H . 25912 1 199 . 1 1 32 32 THR C C 13 174.185 0.000 . 1 . . . . 32 Thr C . 25912 1 200 . 1 1 32 32 THR CA C 13 61.723 0.000 . 1 . . . . 32 Thr CA . 25912 1 201 . 1 1 32 32 THR N N 15 115.880 0.181 . 1 . . . . 32 Thr N . 25912 1 202 . 1 1 33 33 SER H H 1 8.014 0.009 . 1 . . . . 33 Ser H . 25912 1 203 . 1 1 33 33 SER CA C 13 57.004 0.005 . 1 . . . . 33 Ser CA . 25912 1 204 . 1 1 33 33 SER CB C 13 64.175 0.000 . 1 . . . . 33 Ser CB . 25912 1 205 . 1 1 33 33 SER N N 15 118.028 0.056 . 1 . . . . 33 Ser N . 25912 1 206 . 1 1 37 37 GLY CA C 13 45.485 0.000 . 1 . . . . 37 Gly CA . 25912 1 207 . 1 1 38 38 MET H H 1 8.109 0.025 . 1 . . . . 38 Met H . 25912 1 208 . 1 1 38 38 MET C C 13 175.730 0.000 . 1 . . . . 38 Met C . 25912 1 209 . 1 1 38 38 MET CA C 13 54.978 0.000 . 1 . . . . 38 Met CA . 25912 1 210 . 1 1 38 38 MET N N 15 121.149 0.078 . 1 . . . . 38 Met N . 25912 1 211 . 1 1 39 39 ALA H H 1 8.314 0.008 . 1 . . . . 39 Ala H . 25912 1 212 . 1 1 39 39 ALA C C 13 175.807 0.000 . 1 . . . . 39 Ala C . 25912 1 213 . 1 1 39 39 ALA CA C 13 50.321 0.164 . 1 . . . . 39 Ala CA . 25912 1 214 . 1 1 39 39 ALA CB C 13 21.413 0.000 . 1 . . . . 39 Ala CB . 25912 1 215 . 1 1 39 39 ALA N N 15 125.022 0.086 . 1 . . . . 39 Ala N . 25912 1 216 . 1 1 40 40 TYR H H 1 8.114 0.020 . 1 . . . . 40 Tyr H . 25912 1 217 . 1 1 40 40 TYR C C 13 175.786 0.000 . 1 . . . . 40 Tyr C . 25912 1 218 . 1 1 40 40 TYR CA C 13 57.992 0.032 . 1 . . . . 40 Tyr CA . 25912 1 219 . 1 1 40 40 TYR CB C 13 40.090 0.000 . 1 . . . . 40 Tyr CB . 25912 1 220 . 1 1 40 40 TYR N N 15 119.127 0.054 . 1 . . . . 40 Tyr N . 25912 1 221 . 1 1 41 41 VAL H H 1 8.392 0.007 . 1 . . . . 41 Val H . 25912 1 222 . 1 1 41 41 VAL C C 13 173.799 0.000 . 1 . . . . 41 Val C . 25912 1 223 . 1 1 41 41 VAL CA C 13 61.353 0.000 . 1 . . . . 41 Val CA . 25912 1 224 . 1 1 41 41 VAL CB C 13 35.093 0.047 . 1 . . . . 41 Val CB . 25912 1 225 . 1 1 41 41 VAL N N 15 121.220 0.072 . 1 . . . . 41 Val N . 25912 1 226 . 1 1 42 42 LEU H H 1 8.205 0.031 . 1 . . . . 42 Leu H . 25912 1 227 . 1 1 42 42 LEU C C 13 175.786 0.000 . 1 . . . . 42 Leu C . 25912 1 228 . 1 1 42 42 LEU CA C 13 53.912 0.000 . 1 . . . . 42 Leu CA . 25912 1 229 . 1 1 42 42 LEU CB C 13 45.075 0.000 . 1 . . . . 42 Leu CB . 25912 1 230 . 1 1 42 42 LEU N N 15 126.526 0.079 . 1 . . . . 42 Leu N . 25912 1 231 . 1 1 43 43 GLU H H 1 8.403 0.011 . 1 . . . . 43 Glu H . 25912 1 232 . 1 1 43 43 GLU C C 13 174.494 0.000 . 1 . . . . 43 Glu C . 25912 1 233 . 1 1 43 43 GLU CA C 13 54.498 0.020 . 1 . . . . 43 Glu CA . 25912 1 234 . 1 1 43 43 GLU CB C 13 34.475 0.033 . 1 . . . . 43 Glu CB . 25912 1 235 . 1 1 43 43 GLU N N 15 120.800 0.136 . 1 . . . . 43 Glu N . 25912 1 236 . 1 1 44 44 PHE H H 1 8.916 0.018 . 1 . . . . 44 Phe H . 25912 1 237 . 1 1 44 44 PHE C C 13 175.447 0.000 . 1 . . . . 44 Phe C . 25912 1 238 . 1 1 44 44 PHE CA C 13 59.499 0.029 . 1 . . . . 44 Phe CA . 25912 1 239 . 1 1 44 44 PHE CB C 13 40.102 0.044 . 1 . . . . 44 Phe CB . 25912 1 240 . 1 1 44 44 PHE N N 15 121.013 0.217 . 1 . . . . 44 Phe N . 25912 1 241 . 1 1 45 45 VAL H H 1 8.492 0.013 . 1 . . . . 45 Val H . 25912 1 242 . 1 1 45 45 VAL CA C 13 59.474 0.078 . 1 . . . . 45 Val CA . 25912 1 243 . 1 1 45 45 VAL CB C 13 35.154 0.000 . 1 . . . . 45 Val CB . 25912 1 244 . 1 1 45 45 VAL N N 15 116.446 0.236 . 1 . . . . 45 Val N . 25912 1 245 . 1 1 48 48 PRO C C 13 175.649 0.000 . 1 . . . . 48 Pro C . 25912 1 246 . 1 1 48 48 PRO CA C 13 62.037 0.000 . 1 . . . . 48 Pro CA . 25912 1 247 . 1 1 48 48 PRO CB C 13 31.882 0.000 . 1 . . . . 48 Pro CB . 25912 1 248 . 1 1 49 49 THR H H 1 9.738 0.020 . 1 . . . . 49 Thr H . 25912 1 249 . 1 1 49 49 THR HA H 1 4.796 0.000 . 1 . . . . 49 Thr HA . 25912 1 250 . 1 1 49 49 THR HB H 1 4.570 0.004 . 1 . . . . 49 Thr HB . 25912 1 251 . 1 1 49 49 THR HG21 H 1 1.246 0.000 . 1 . . . . 49 Thr HG21 . 25912 1 252 . 1 1 49 49 THR HG22 H 1 1.192 0.003 . 1 . . . . 49 Thr HG22 . 25912 1 253 . 1 1 49 49 THR HG23 H 1 1.246 0.000 . 1 . . . . 49 Thr HG23 . 25912 1 254 . 1 1 49 49 THR C C 13 175.606 0.000 . 1 . . . . 49 Thr C . 25912 1 255 . 1 1 49 49 THR CA C 13 61.983 0.000 . 1 . . . . 49 Thr CA . 25912 1 256 . 1 1 49 49 THR CB C 13 68.860 0.025 . 1 . . . . 49 Thr CB . 25912 1 257 . 1 1 49 49 THR CG2 C 13 20.483 0.050 . 1 . . . . 49 Thr CG2 . 25912 1 258 . 1 1 49 49 THR N N 15 115.623 0.208 . 1 . . . . 49 Thr N . 25912 1 259 . 1 1 50 50 PRO C C 13 177.010 0.000 . 1 . . . . 50 Pro C . 25912 1 260 . 1 1 50 50 PRO CA C 13 64.725 0.000 . 1 . . . . 50 Pro CA . 25912 1 261 . 1 1 50 50 PRO CB C 13 31.903 0.000 . 1 . . . . 50 Pro CB . 25912 1 262 . 1 1 51 51 GLU H H 1 7.583 0.008 . 1 . . . . 51 Glu H . 25912 1 263 . 1 1 51 51 GLU C C 13 176.356 0.000 . 1 . . . . 51 Glu C . 25912 1 264 . 1 1 51 51 GLU CA C 13 56.483 0.000 . 1 . . . . 51 Glu CA . 25912 1 265 . 1 1 51 51 GLU CB C 13 30.098 0.000 . 1 . . . . 51 Glu CB . 25912 1 266 . 1 1 51 51 GLU N N 15 113.976 0.046 . 1 . . . . 51 Glu N . 25912 1 267 . 1 1 52 52 ASP H H 1 7.467 0.009 . 1 . . . . 52 Asp H . 25912 1 268 . 1 1 52 52 ASP C C 13 175.957 0.000 . 1 . . . . 52 Asp C . 25912 1 269 . 1 1 52 52 ASP CA C 13 54.982 0.000 . 1 . . . . 52 Asp CA . 25912 1 270 . 1 1 52 52 ASP CB C 13 43.274 0.000 . 1 . . . . 52 Asp CB . 25912 1 271 . 1 1 52 52 ASP N N 15 120.926 0.073 . 1 . . . . 52 Asp N . 25912 1 272 . 1 1 53 53 ILE H H 1 9.224 0.009 . 1 . . . . 53 Ile H . 25912 1 273 . 1 1 53 53 ILE HA H 1 4.085 0.003 . 1 . . . . 53 Ile HA . 25912 1 274 . 1 1 53 53 ILE HB H 1 1.743 0.003 . 1 . . . . 53 Ile HB . 25912 1 275 . 1 1 53 53 ILE HG12 H 1 1.386 0.005 . 1 . . . . 53 Ile HG12 . 25912 1 276 . 1 1 53 53 ILE HG21 H 1 0.387 0.004 . 1 . . . . 53 Ile HG21 . 25912 1 277 . 1 1 53 53 ILE HG22 H 1 0.387 0.004 . 1 . . . . 53 Ile HG22 . 25912 1 278 . 1 1 53 53 ILE HG23 H 1 0.387 0.004 . 1 . . . . 53 Ile HG23 . 25912 1 279 . 1 1 53 53 ILE HD11 H 1 0.812 0.003 . 1 . . . . 53 Ile HD11 . 25912 1 280 . 1 1 53 53 ILE HD12 H 1 0.812 0.003 . 1 . . . . 53 Ile HD12 . 25912 1 281 . 1 1 53 53 ILE HD13 H 1 0.812 0.003 . 1 . . . . 53 Ile HD13 . 25912 1 282 . 1 1 53 53 ILE C C 13 174.082 0.000 . 1 . . . . 53 Ile C . 25912 1 283 . 1 1 53 53 ILE CA C 13 60.231 0.082 . 1 . . . . 53 Ile CA . 25912 1 284 . 1 1 53 53 ILE CB C 13 38.691 0.192 . 1 . . . . 53 Ile CB . 25912 1 285 . 1 1 53 53 ILE CG1 C 13 28.207 0.048 . 1 . . . . 53 Ile CG1 . 25912 1 286 . 1 1 53 53 ILE CG2 C 13 18.269 0.077 . 1 . . . . 53 Ile CG2 . 25912 1 287 . 1 1 53 53 ILE CD1 C 13 12.337 0.042 . 1 . . . . 53 Ile CD1 . 25912 1 288 . 1 1 53 53 ILE N N 15 124.582 0.073 . 1 . . . . 53 Ile N . 25912 1 289 . 1 1 54 54 VAL H H 1 8.034 0.009 . 1 . . . . 54 Val H . 25912 1 290 . 1 1 54 54 VAL C C 13 175.786 0.000 . 1 . . . . 54 Val C . 25912 1 291 . 1 1 54 54 VAL CA C 13 61.478 0.000 . 1 . . . . 54 Val CA . 25912 1 292 . 1 1 54 54 VAL CB C 13 33.250 0.000 . 1 . . . . 54 Val CB . 25912 1 293 . 1 1 54 54 VAL N N 15 124.818 0.054 . 1 . . . . 54 Val N . 25912 1 294 . 1 1 55 55 PHE H H 1 9.576 0.008 . 1 . . . . 55 Phe H . 25912 1 295 . 1 1 55 55 PHE C C 13 173.899 0.000 . 1 . . . . 55 Phe C . 25912 1 296 . 1 1 55 55 PHE CA C 13 56.231 0.000 . 1 . . . . 55 Phe CA . 25912 1 297 . 1 1 55 55 PHE CB C 13 41.983 0.000 . 1 . . . . 55 Phe CB . 25912 1 298 . 1 1 55 55 PHE N N 15 128.255 0.070 . 1 . . . . 55 Phe N . 25912 1 299 . 1 1 56 56 GLU H H 1 8.651 0.008 . 1 . . . . 56 Glu H . 25912 1 300 . 1 1 56 56 GLU C C 13 175.769 0.000 . 1 . . . . 56 Glu C . 25912 1 301 . 1 1 56 56 GLU CA C 13 54.982 0.000 . 1 . . . . 56 Glu CA . 25912 1 302 . 1 1 56 56 GLU CB C 13 32.636 0.000 . 1 . . . . 56 Glu CB . 25912 1 303 . 1 1 56 56 GLU N N 15 120.300 0.048 . 1 . . . . 56 Glu N . 25912 1 304 . 1 1 57 57 ASP H H 1 8.807 0.014 . 1 . . . . 57 Asp H . 25912 1 305 . 1 1 57 57 ASP C C 13 174.882 0.000 . 1 . . . . 57 Asp C . 25912 1 306 . 1 1 57 57 ASP CA C 13 55.482 0.000 . 1 . . . . 57 Asp CA . 25912 1 307 . 1 1 57 57 ASP CB C 13 45.116 0.000 . 1 . . . . 57 Asp CB . 25912 1 308 . 1 1 57 57 ASP N N 15 125.091 0.065 . 1 . . . . 57 Asp N . 25912 1 309 . 1 1 58 58 LYS H H 1 8.805 0.008 . 1 . . . . 58 Lys H . 25912 1 310 . 1 1 58 58 LYS C C 13 176.134 0.000 . 1 . . . . 58 Lys C . 25912 1 311 . 1 1 58 58 LYS CA C 13 57.481 0.000 . 1 . . . . 58 Lys CA . 25912 1 312 . 1 1 58 58 LYS CB C 13 30.099 0.000 . 1 . . . . 58 Lys CB . 25912 1 313 . 1 1 58 58 LYS N N 15 121.135 0.060 . 1 . . . . 58 Lys N . 25912 1 314 . 1 1 59 59 GLY H H 1 8.705 0.007 . 1 . . . . 59 Gly H . 25912 1 315 . 1 1 59 59 GLY C C 13 173.975 0.000 . 1 . . . . 59 Gly C . 25912 1 316 . 1 1 59 59 GLY CA C 13 45.235 0.000 . 1 . . . . 59 Gly CA . 25912 1 317 . 1 1 59 59 GLY N N 15 103.741 0.047 . 1 . . . . 59 Gly N . 25912 1 318 . 1 1 60 60 VAL H H 1 8.130 0.008 . 1 . . . . 60 Val H . 25912 1 319 . 1 1 60 60 VAL C C 13 174.401 0.000 . 1 . . . . 60 Val C . 25912 1 320 . 1 1 60 60 VAL CA C 13 61.231 0.000 . 1 . . . . 60 Val CA . 25912 1 321 . 1 1 60 60 VAL CB C 13 33.240 0.000 . 1 . . . . 60 Val CB . 25912 1 322 . 1 1 60 60 VAL N N 15 123.676 0.110 . 1 . . . . 60 Val N . 25912 1 323 . 1 1 61 61 LYS H H 1 8.777 0.008 . 1 . . . . 61 Lys H . 25912 1 324 . 1 1 61 61 LYS C C 13 174.760 0.000 . 1 . . . . 61 Lys C . 25912 1 325 . 1 1 61 61 LYS CA C 13 55.224 0.000 . 1 . . . . 61 Lys CA . 25912 1 326 . 1 1 61 61 LYS CB C 13 32.577 0.000 . 1 . . . . 61 Lys CB . 25912 1 327 . 1 1 61 61 LYS N N 15 125.082 0.102 . 1 . . . . 61 Lys N . 25912 1 328 . 1 1 62 62 VAL H H 1 9.037 0.014 . 1 . . . . 62 Val H . 25912 1 329 . 1 1 62 62 VAL C C 13 174.260 0.000 . 1 . . . . 62 Val C . 25912 1 330 . 1 1 62 62 VAL CA C 13 60.485 0.000 . 1 . . . . 62 Val CA . 25912 1 331 . 1 1 62 62 VAL CB C 13 33.853 0.000 . 1 . . . . 62 Val CB . 25912 1 332 . 1 1 62 62 VAL N N 15 124.260 0.068 . 1 . . . . 62 Val N . 25912 1 333 . 1 1 63 63 VAL H H 1 9.401 0.032 . 1 . . . . 63 Val H . 25912 1 334 . 1 1 63 63 VAL C C 13 174.437 0.000 . 1 . . . . 63 Val C . 25912 1 335 . 1 1 63 63 VAL CA C 13 60.510 0.000 . 1 . . . . 63 Val CA . 25912 1 336 . 1 1 63 63 VAL CB C 13 33.841 0.000 . 1 . . . . 63 Val CB . 25912 1 337 . 1 1 63 63 VAL N N 15 126.026 0.102 . 1 . . . . 63 Val N . 25912 1 338 . 1 1 64 64 VAL H H 1 8.945 0.009 . 1 . . . . 64 Val H . 25912 1 339 . 1 1 64 64 VAL C C 13 174.585 0.000 . 1 . . . . 64 Val C . 25912 1 340 . 1 1 64 64 VAL CA C 13 60.077 0.000 . 1 . . . . 64 Val CA . 25912 1 341 . 1 1 64 64 VAL CB C 13 36.327 0.000 . 1 . . . . 64 Val CB . 25912 1 342 . 1 1 64 64 VAL N N 15 123.357 0.098 . 1 . . . . 64 Val N . 25912 1 343 . 1 1 65 65 ASP H H 1 9.041 0.015 . 1 . . . . 65 Asp H . 25912 1 344 . 1 1 65 65 ASP C C 13 178.376 0.000 . 1 . . . . 65 Asp C . 25912 1 345 . 1 1 65 65 ASP CA C 13 55.055 0.000 . 1 . . . . 65 Asp CA . 25912 1 346 . 1 1 65 65 ASP CB C 13 42.601 0.000 . 1 . . . . 65 Asp CB . 25912 1 347 . 1 1 65 65 ASP N N 15 126.862 0.165 . 1 . . . . 65 Asp N . 25912 1 348 . 1 1 66 66 GLY H H 1 8.578 0.011 . 1 . . . . 66 Gly H . 25912 1 349 . 1 1 66 66 GLY HA2 H 1 3.789 0.000 . 2 . . . . 66 Gly HA2 . 25912 1 350 . 1 1 66 66 GLY HA3 H 1 4.172 0.000 . 2 . . . . 66 Gly HA3 . 25912 1 351 . 1 1 66 66 GLY C C 13 176.470 0.000 . 1 . . . . 66 Gly C . 25912 1 352 . 1 1 66 66 GLY CA C 13 48.143 0.000 . 1 . . . . 66 Gly CA . 25912 1 353 . 1 1 66 66 GLY N N 15 111.253 0.121 . 1 . . . . 66 Gly N . 25912 1 354 . 1 1 67 67 LYS H H 1 8.412 0.013 . 1 . . . . 67 Lys H . 25912 1 355 . 1 1 67 67 LYS C C 13 178.527 0.000 . 1 . . . . 67 Lys C . 25912 1 356 . 1 1 67 67 LYS CA C 13 58.717 0.000 . 1 . . . . 67 Lys CA . 25912 1 357 . 1 1 67 67 LYS CB C 13 31.319 0.000 . 1 . . . . 67 Lys CB . 25912 1 358 . 1 1 67 67 LYS N N 15 120.030 0.052 . 1 . . . . 67 Lys N . 25912 1 359 . 1 1 68 68 SER H H 1 8.303 0.014 . 1 . . . . 68 Ser H . 25912 1 360 . 1 1 68 68 SER C C 13 175.447 0.000 . 1 . . . . 68 Ser C . 25912 1 361 . 1 1 68 68 SER CA C 13 60.164 0.000 . 1 . . . . 68 Ser CA . 25912 1 362 . 1 1 68 68 SER CB C 13 63.894 0.000 . 1 . . . . 68 Ser CB . 25912 1 363 . 1 1 68 68 SER N N 15 114.963 0.105 . 1 . . . . 68 Ser N . 25912 1 364 . 1 1 69 69 LEU H H 1 7.690 0.011 . 1 . . . . 69 Leu H . 25912 1 365 . 1 1 69 69 LEU C C 13 177.659 0.000 . 1 . . . . 69 Leu C . 25912 1 366 . 1 1 69 69 LEU CA C 13 58.677 0.000 . 1 . . . . 69 Leu CA . 25912 1 367 . 1 1 69 69 LEU CB C 13 41.945 0.000 . 1 . . . . 69 Leu CB . 25912 1 368 . 1 1 69 69 LEU N N 15 122.953 0.061 . 1 . . . . 69 Leu N . 25912 1 369 . 1 1 70 70 GLN H H 1 8.308 0.016 . 1 . . . . 70 Gln H . 25912 1 370 . 1 1 70 70 GLN C C 13 176.660 0.000 . 1 . . . . 70 Gln C . 25912 1 371 . 1 1 70 70 GLN CA C 13 58.482 0.000 . 1 . . . . 70 Gln CA . 25912 1 372 . 1 1 70 70 GLN CB C 13 27.598 0.000 . 1 . . . . 70 Gln CB . 25912 1 373 . 1 1 70 70 GLN N N 15 115.636 0.225 . 1 . . . . 70 Gln N . 25912 1 374 . 1 1 71 71 PHE H H 1 7.292 0.009 . 1 . . . . 71 Phe H . 25912 1 375 . 1 1 71 71 PHE C C 13 175.591 0.000 . 1 . . . . 71 Phe C . 25912 1 376 . 1 1 71 71 PHE CA C 13 58.425 0.000 . 1 . . . . 71 Phe CA . 25912 1 377 . 1 1 71 71 PHE CB C 13 40.697 0.000 . 1 . . . . 71 Phe CB . 25912 1 378 . 1 1 71 71 PHE N N 15 115.397 0.038 . 1 . . . . 71 Phe N . 25912 1 379 . 1 1 72 72 LEU H H 1 7.531 0.017 . 1 . . . . 72 Leu H . 25912 1 380 . 1 1 72 72 LEU C C 13 177.940 0.000 . 1 . . . . 72 Leu C . 25912 1 381 . 1 1 72 72 LEU CA C 13 54.499 0.000 . 1 . . . . 72 Leu CA . 25912 1 382 . 1 1 72 72 LEU CB C 13 46.431 0.000 . 1 . . . . 72 Leu CB . 25912 1 383 . 1 1 72 72 LEU N N 15 115.369 0.134 . 1 . . . . 72 Leu N . 25912 1 384 . 1 1 73 73 ASP H H 1 8.467 0.017 . 1 . . . . 73 Asp H . 25912 1 385 . 1 1 73 73 ASP HA H 1 4.127 0.002 . 1 . . . . 73 Asp HA . 25912 1 386 . 1 1 73 73 ASP HB2 H 1 2.546 0.003 . 2 . . . . 73 Asp HB2 . 25912 1 387 . 1 1 73 73 ASP HB3 H 1 2.652 0.003 . 2 . . . . 73 Asp HB3 . 25912 1 388 . 1 1 73 73 ASP C C 13 176.786 0.000 . 1 . . . . 73 Asp C . 25912 1 389 . 1 1 73 73 ASP CA C 13 57.107 0.135 . 1 . . . . 73 Asp CA . 25912 1 390 . 1 1 73 73 ASP CB C 13 39.440 0.176 . 1 . . . . 73 Asp CB . 25912 1 391 . 1 1 73 73 ASP N N 15 122.035 0.049 . 1 . . . . 73 Asp N . 25912 1 392 . 1 1 74 74 GLY H H 1 8.068 0.059 . 1 . . . . 74 Gly H . 25912 1 393 . 1 1 74 74 GLY C C 13 174.954 0.000 . 1 . . . . 74 Gly C . 25912 1 394 . 1 1 74 74 GLY CA C 13 44.860 0.000 . 1 . . . . 74 Gly CA . 25912 1 395 . 1 1 74 74 GLY N N 15 114.120 0.126 . 1 . . . . 74 Gly N . 25912 1 396 . 1 1 75 75 THR H H 1 7.871 0.015 . 1 . . . . 75 Thr H . 25912 1 397 . 1 1 75 75 THR C C 13 172.588 0.000 . 1 . . . . 75 Thr C . 25912 1 398 . 1 1 75 75 THR CA C 13 65.172 0.000 . 1 . . . . 75 Thr CA . 25912 1 399 . 1 1 75 75 THR CB C 13 69.555 0.000 . 1 . . . . 75 Thr CB . 25912 1 400 . 1 1 75 75 THR N N 15 118.603 0.126 . 1 . . . . 75 Thr N . 25912 1 401 . 1 1 76 76 GLN H H 1 8.523 0.010 . 1 . . . . 76 Gln H . 25912 1 402 . 1 1 76 76 GLN C C 13 175.015 0.058 . 1 . . . . 76 Gln C . 25912 1 403 . 1 1 76 76 GLN CA C 13 53.730 0.000 . 1 . . . . 76 Gln CA . 25912 1 404 . 1 1 76 76 GLN CB C 13 31.699 0.000 . 1 . . . . 76 Gln CB . 25912 1 405 . 1 1 76 76 GLN N N 15 123.947 0.058 . 1 . . . . 76 Gln N . 25912 1 406 . 1 1 77 77 LEU H H 1 9.033 0.011 . 1 . . . . 77 Leu H . 25912 1 407 . 1 1 77 77 LEU C C 13 173.953 0.000 . 1 . . . . 77 Leu C . 25912 1 408 . 1 1 77 77 LEU CA C 13 53.992 0.000 . 1 . . . . 77 Leu CA . 25912 1 409 . 1 1 77 77 LEU CB C 13 43.920 0.000 . 1 . . . . 77 Leu CB . 25912 1 410 . 1 1 77 77 LEU N N 15 128.661 0.081 . 1 . . . . 77 Leu N . 25912 1 411 . 1 1 78 78 ASP H H 1 9.014 0.009 . 1 . . . . 78 Asp H . 25912 1 412 . 1 1 78 78 ASP C C 13 174.777 0.000 . 1 . . . . 78 Asp C . 25912 1 413 . 1 1 78 78 ASP CA C 13 50.753 0.000 . 1 . . . . 78 Asp CA . 25912 1 414 . 1 1 78 78 ASP CB C 13 44.715 0.294 . 1 . . . . 78 Asp CB . 25912 1 415 . 1 1 78 78 ASP N N 15 125.106 0.103 . 1 . . . . 78 Asp N . 25912 1 416 . 1 1 79 79 PHE H H 1 8.905 0.004 . 1 . . . . 79 Phe H . 25912 1 417 . 1 1 79 79 PHE CA C 13 58.208 0.000 . 1 . . . . 79 Phe CA . 25912 1 418 . 1 1 79 79 PHE CB C 13 41.416 0.000 . 1 . . . . 79 Phe CB . 25912 1 419 . 1 1 79 79 PHE N N 15 123.385 0.111 . 1 . . . . 79 Phe N . 25912 1 420 . 1 1 80 80 VAL H H 1 7.995 0.014 . 1 . . . . 80 Val H . 25912 1 421 . 1 1 80 80 VAL CA C 13 60.483 0.000 . 1 . . . . 80 Val CA . 25912 1 422 . 1 1 80 80 VAL N N 15 126.690 0.177 . 1 . . . . 80 Val N . 25912 1 423 . 1 1 82 82 GLU H H 1 8.280 0.013 . 1 . . . . 82 Glu H . 25912 1 424 . 1 1 82 82 GLU C C 13 176.811 0.000 . 1 . . . . 82 Glu C . 25912 1 425 . 1 1 82 82 GLU CA C 13 54.453 0.034 . 1 . . . . 82 Glu CA . 25912 1 426 . 1 1 82 82 GLU N N 15 121.274 0.100 . 1 . . . . 82 Glu N . 25912 1 427 . 1 1 83 83 GLY H H 1 8.374 0.005 . 1 . . . . 83 Gly H . 25912 1 428 . 1 1 83 83 GLY CA C 13 45.455 0.000 . 1 . . . . 83 Gly CA . 25912 1 429 . 1 1 83 83 GLY N N 15 109.719 0.198 . 1 . . . . 83 Gly N . 25912 1 430 . 1 1 86 86 GLU C C 13 175.447 0.000 . 1 . . . . 86 Glu C . 25912 1 431 . 1 1 86 86 GLU CA C 13 54.982 0.000 . 1 . . . . 86 Glu CA . 25912 1 432 . 1 1 86 86 GLU CB C 13 31.857 0.000 . 1 . . . . 86 Glu CB . 25912 1 433 . 1 1 87 87 GLY H H 1 7.708 0.018 . 1 . . . . 87 Gly H . 25912 1 434 . 1 1 87 87 GLY C C 13 172.254 0.000 . 1 . . . . 87 Gly C . 25912 1 435 . 1 1 87 87 GLY CA C 13 45.052 0.069 . 1 . . . . 87 Gly CA . 25912 1 436 . 1 1 87 87 GLY N N 15 109.183 0.125 . 1 . . . . 87 Gly N . 25912 1 437 . 1 1 88 88 PHE H H 1 8.757 0.024 . 1 . . . . 88 Phe H . 25912 1 438 . 1 1 88 88 PHE C C 13 175.730 0.000 . 1 . . . . 88 Phe C . 25912 1 439 . 1 1 88 88 PHE CA C 13 58.969 0.000 . 1 . . . . 88 Phe CA . 25912 1 440 . 1 1 88 88 PHE CB C 13 40.772 0.000 . 1 . . . . 88 Phe CB . 25912 1 441 . 1 1 88 88 PHE N N 15 118.069 0.049 . 1 . . . . 88 Phe N . 25912 1 442 . 1 1 89 89 LYS H H 1 8.437 0.011 . 1 . . . . 89 Lys H . 25912 1 443 . 1 1 89 89 LYS CA C 13 54.488 0.015 . 1 . . . . 89 Lys CA . 25912 1 444 . 1 1 89 89 LYS CB C 13 36.408 0.000 . 1 . . . . 89 Lys CB . 25912 1 445 . 1 1 89 89 LYS N N 15 120.944 0.079 . 1 . . . . 89 Lys N . 25912 1 446 . 1 1 90 90 PHE C C 13 175.794 0.000 . 1 . . . . 90 Phe C . 25912 1 447 . 1 1 90 90 PHE CA C 13 56.899 0.000 . 1 . . . . 90 Phe CA . 25912 1 448 . 1 1 91 91 THR H H 1 8.704 0.010 . 1 . . . . 91 Thr H . 25912 1 449 . 1 1 91 91 THR HA H 1 4.528 0.006 . 1 . . . . 91 Thr HA . 25912 1 450 . 1 1 91 91 THR HB H 1 4.103 0.015 . 1 . . . . 91 Thr HB . 25912 1 451 . 1 1 91 91 THR HG21 H 1 1.145 0.000 . 1 . . . . 91 Thr HG21 . 25912 1 452 . 1 1 91 91 THR HG22 H 1 1.145 0.000 . 1 . . . . 91 Thr HG22 . 25912 1 453 . 1 1 91 91 THR HG23 H 1 1.145 0.000 . 1 . . . . 91 Thr HG23 . 25912 1 454 . 1 1 91 91 THR CA C 13 61.853 0.062 . 1 . . . . 91 Thr CA . 25912 1 455 . 1 1 91 91 THR CB C 13 70.071 0.044 . 1 . . . . 91 Thr CB . 25912 1 456 . 1 1 91 91 THR N N 15 119.691 0.068 . 1 . . . . 91 Thr N . 25912 1 457 . 1 1 93 93 PRO C C 13 176.631 0.000 . 1 . . . . 93 Pro C . 25912 1 458 . 1 1 93 93 PRO CA C 13 63.875 0.004 . 1 . . . . 93 Pro CA . 25912 1 459 . 1 1 93 93 PRO CB C 13 31.969 0.000 . 1 . . . . 93 Pro CB . 25912 1 460 . 1 1 94 94 ASN H H 1 8.297 0.012 . 1 . . . . 94 Asn H . 25912 1 461 . 1 1 94 94 ASN C C 13 174.736 0.000 . 1 . . . . 94 Asn C . 25912 1 462 . 1 1 94 94 ASN CA C 13 54.134 0.000 . 1 . . . . 94 Asn CA . 25912 1 463 . 1 1 94 94 ASN CB C 13 39.443 0.000 . 1 . . . . 94 Asn CB . 25912 1 464 . 1 1 94 94 ASN N N 15 115.677 0.097 . 1 . . . . 94 Asn N . 25912 1 465 . 1 1 95 95 VAL H H 1 7.445 0.014 . 1 . . . . 95 Val H . 25912 1 466 . 1 1 95 95 VAL C C 13 175.270 0.000 . 1 . . . . 95 Val C . 25912 1 467 . 1 1 95 95 VAL CA C 13 61.736 0.000 . 1 . . . . 95 Val CA . 25912 1 468 . 1 1 95 95 VAL CB C 13 33.241 0.000 . 1 . . . . 95 Val CB . 25912 1 469 . 1 1 95 95 VAL N N 15 118.717 0.167 . 1 . . . . 95 Val N . 25912 1 470 . 1 1 96 96 LYS H H 1 8.474 0.022 . 1 . . . . 96 Lys H . 25912 1 471 . 1 1 96 96 LYS C C 13 176.279 0.000 . 1 . . . . 96 Lys C . 25912 1 472 . 1 1 96 96 LYS CA C 13 56.293 0.000 . 1 . . . . 96 Lys CA . 25912 1 473 . 1 1 96 96 LYS CB C 13 33.236 0.000 . 1 . . . . 96 Lys CB . 25912 1 474 . 1 1 96 96 LYS N N 15 125.428 0.163 . 1 . . . . 96 Lys N . 25912 1 475 . 1 1 97 97 ASP H H 1 8.378 0.011 . 1 . . . . 97 Asp H . 25912 1 476 . 1 1 97 97 ASP C C 13 176.120 0.000 . 1 . . . . 97 Asp C . 25912 1 477 . 1 1 97 97 ASP CA C 13 54.269 0.000 . 1 . . . . 97 Asp CA . 25912 1 478 . 1 1 97 97 ASP CB C 13 41.354 0.000 . 1 . . . . 97 Asp CB . 25912 1 479 . 1 1 97 97 ASP N N 15 122.326 0.152 . 1 . . . . 97 Asp N . 25912 1 480 . 1 1 98 98 GLU H H 1 8.564 0.016 . 1 . . . . 98 Glu H . 25912 1 481 . 1 1 98 98 GLU C C 13 176.639 0.000 . 1 . . . . 98 Glu C . 25912 1 482 . 1 1 98 98 GLU CA C 13 56.988 0.000 . 1 . . . . 98 Glu CA . 25912 1 483 . 1 1 98 98 GLU CB C 13 30.108 0.000 . 1 . . . . 98 Glu CB . 25912 1 484 . 1 1 98 98 GLU N N 15 121.583 0.054 . 1 . . . . 98 Glu N . 25912 1 485 . 1 1 99 99 CYS H H 1 8.450 0.010 . 1 . . . . 99 Cys H . 25912 1 486 . 1 1 99 99 CYS C C 13 175.107 0.000 . 1 . . . . 99 Cys C . 25912 1 487 . 1 1 99 99 CYS CA C 13 58.842 0.000 . 1 . . . . 99 Cys CA . 25912 1 488 . 1 1 99 99 CYS CB C 13 28.259 0.000 . 1 . . . . 99 Cys CB . 25912 1 489 . 1 1 99 99 CYS N N 15 119.945 0.094 . 1 . . . . 99 Cys N . 25912 1 490 . 1 1 100 100 GLY H H 1 8.524 0.010 . 1 . . . . 100 Gly H . 25912 1 491 . 1 1 100 100 GLY C C 13 174.076 0.000 . 1 . . . . 100 Gly C . 25912 1 492 . 1 1 100 100 GLY CA C 13 45.467 0.000 . 1 . . . . 100 Gly CA . 25912 1 493 . 1 1 100 100 GLY N N 15 111.110 0.056 . 1 . . . . 100 Gly N . 25912 1 494 . 1 1 101 101 CYS H H 1 8.449 0.012 . 1 . . . . 101 Cys H . 25912 1 495 . 1 1 101 101 CYS C C 13 175.260 0.000 . 1 . . . . 101 Cys C . 25912 1 496 . 1 1 101 101 CYS CA C 13 58.735 0.000 . 1 . . . . 101 Cys CA . 25912 1 497 . 1 1 101 101 CYS CB C 13 28.241 0.000 . 1 . . . . 101 Cys CB . 25912 1 498 . 1 1 101 101 CYS N N 15 118.794 0.099 . 1 . . . . 101 Cys N . 25912 1 499 . 1 1 102 102 GLY H H 1 8.666 0.015 . 1 . . . . 102 Gly H . 25912 1 500 . 1 1 102 102 GLY C C 13 173.904 0.000 . 1 . . . . 102 Gly C . 25912 1 501 . 1 1 102 102 GLY CA C 13 45.485 0.000 . 1 . . . . 102 Gly CA . 25912 1 502 . 1 1 102 102 GLY N N 15 111.822 0.076 . 1 . . . . 102 Gly N . 25912 1 503 . 1 1 103 103 GLU H H 1 8.308 0.010 . 1 . . . . 103 Glu H . 25912 1 504 . 1 1 103 103 GLU C C 13 176.311 0.000 . 1 . . . . 103 Glu C . 25912 1 505 . 1 1 103 103 GLU CA C 13 56.487 0.000 . 1 . . . . 103 Glu CA . 25912 1 506 . 1 1 103 103 GLU CB C 13 30.694 0.000 . 1 . . . . 103 Glu CB . 25912 1 507 . 1 1 103 103 GLU N N 15 120.845 0.040 . 1 . . . . 103 Glu N . 25912 1 508 . 1 1 104 104 SER H H 1 8.322 0.009 . 1 . . . . 104 Ser H . 25912 1 509 . 1 1 104 104 SER C C 13 173.772 0.001 . 1 . . . . 104 Ser C . 25912 1 510 . 1 1 104 104 SER CA C 13 58.242 0.000 . 1 . . . . 104 Ser CA . 25912 1 511 . 1 1 104 104 SER CB C 13 63.878 0.000 . 1 . . . . 104 Ser CB . 25912 1 512 . 1 1 104 104 SER N N 15 116.615 0.064 . 1 . . . . 104 Ser N . 25912 1 513 . 1 1 105 105 PHE H H 1 8.361 0.016 . 1 . . . . 105 Phe H . 25912 1 514 . 1 1 105 105 PHE C C 13 174.750 0.000 . 1 . . . . 105 Phe C . 25912 1 515 . 1 1 105 105 PHE CA C 13 57.521 0.123 . 1 . . . . 105 Phe CA . 25912 1 516 . 1 1 105 105 PHE CB C 13 40.064 0.000 . 1 . . . . 105 Phe CB . 25912 1 517 . 1 1 105 105 PHE N N 15 121.753 0.094 . 1 . . . . 105 Phe N . 25912 1 518 . 1 1 106 106 HIS H H 1 8.139 0.007 . 1 . . . . 106 His H . 25912 1 519 . 1 1 106 106 HIS C C 13 173.618 0.000 . 1 . . . . 106 His C . 25912 1 520 . 1 1 106 106 HIS CA C 13 55.749 0.000 . 1 . . . . 106 His CA . 25912 1 521 . 1 1 106 106 HIS CB C 13 30.704 0.014 . 1 . . . . 106 His CB . 25912 1 522 . 1 1 106 106 HIS N N 15 121.519 0.098 . 1 . . . . 106 His N . 25912 1 523 . 1 1 107 107 VAL H H 1 7.780 0.032 . 1 . . . . 107 Val H . 25912 1 524 . 1 1 107 107 VAL C C 13 180.913 0.000 . 1 . . . . 107 Val C . 25912 1 525 . 1 1 107 107 VAL CA C 13 63.728 0.000 . 1 . . . . 107 Val CA . 25912 1 526 . 1 1 107 107 VAL CB C 13 33.245 0.000 . 1 . . . . 107 Val CB . 25912 1 527 . 1 1 107 107 VAL N N 15 125.141 0.071 . 1 . . . . 107 Val N . 25912 1 stop_ save_