data_25779 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25779 _Entry.Title ; Partial 1H, 13C and 15N backbone resonance assignments for the carboxy-terminal RNA recognition motif of Plasmodium falciparum Ser/Arg-rich protein 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-28 _Entry.Accession_date 2015-08-28 _Entry.Last_release_date 2015-08-28 _Entry.Original_release_date 2015-08-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Akshay Ganguly . K. . . 25779 2 Garima Verma . . . . 25779 3 'Neel Sarovar' Bhavesh . . . . 25779 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25779 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 131 25779 '15N chemical shifts' 71 25779 '1H chemical shifts' 71 25779 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-12-21 . original BMRB . 25779 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI XP_001351730.2 'Full length protein sequence of PfSR1' 25779 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25779 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30500338 _Citation.Full_citation . _Citation.Title ; The N-terminal RNA Recognition Motif of PfSR1 Confers Semi-specificity for Pyrimidines during RNA Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2018 _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 Akshay Ganguly . K. . . 25779 1 2 Garima Verma . . . . 25779 1 3 'Neel Sarovar' Bhavesh . . . . 25779 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Plasmodium falciparum' 25779 1 'RNA recognition motif' 25779 1 'Ser/Arg-rich protein' 25779 1 pseudo-RRM 25779 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25779 _Assembly.ID 1 _Assembly.Name 'RRM2 monomer' _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 9467.6 _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 RRM2 1 $RRM2 A . yes native no no . . . 25779 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RRM2 _Entity.Sf_category entity _Entity.Sf_framecode RRM2 _Entity.Entry_ID 25779 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RRM2 _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 ; GSHMRRGRYVVEVTGLPISG SWQDLKDHLREAGECGHADV FKDGTGEVSFFNKDDMLEAI DKFNGSIFRSHEGEKSKISI RQKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues G1 to M4 are from the pET28a vector.R107 to K186 are native amino acids of PfSR1-RRM2' _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'RNA recognition motif 2' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9467.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes NCBI XP_001351730.2 . 'splicing factor, putative [Plasmodium falciparum 3D7]' . . . . . . . . . . . . . . 25779 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNA recognition' 25779 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 103 GLY . 25779 1 2 104 SER . 25779 1 3 105 HIS . 25779 1 4 106 MET . 25779 1 5 107 ARG . 25779 1 6 108 ARG . 25779 1 7 109 GLY . 25779 1 8 110 ARG . 25779 1 9 111 TYR . 25779 1 10 112 VAL . 25779 1 11 113 VAL . 25779 1 12 114 GLU . 25779 1 13 115 VAL . 25779 1 14 116 THR . 25779 1 15 117 GLY . 25779 1 16 118 LEU . 25779 1 17 119 PRO . 25779 1 18 120 ILE . 25779 1 19 121 SER . 25779 1 20 122 GLY . 25779 1 21 123 SER . 25779 1 22 124 TRP . 25779 1 23 125 GLN . 25779 1 24 126 ASP . 25779 1 25 127 LEU . 25779 1 26 128 LYS . 25779 1 27 129 ASP . 25779 1 28 130 HIS . 25779 1 29 131 LEU . 25779 1 30 132 ARG . 25779 1 31 133 GLU . 25779 1 32 134 ALA . 25779 1 33 135 GLY . 25779 1 34 136 GLU . 25779 1 35 137 CYS . 25779 1 36 138 GLY . 25779 1 37 139 HIS . 25779 1 38 140 ALA . 25779 1 39 141 ASP . 25779 1 40 142 VAL . 25779 1 41 143 PHE . 25779 1 42 144 LYS . 25779 1 43 145 ASP . 25779 1 44 146 GLY . 25779 1 45 147 THR . 25779 1 46 148 GLY . 25779 1 47 149 GLU . 25779 1 48 150 VAL . 25779 1 49 151 SER . 25779 1 50 152 PHE . 25779 1 51 153 PHE . 25779 1 52 154 ASN . 25779 1 53 155 LYS . 25779 1 54 156 ASP . 25779 1 55 157 ASP . 25779 1 56 158 MET . 25779 1 57 159 LEU . 25779 1 58 160 GLU . 25779 1 59 161 ALA . 25779 1 60 162 ILE . 25779 1 61 163 ASP . 25779 1 62 164 LYS . 25779 1 63 165 PHE . 25779 1 64 166 ASN . 25779 1 65 167 GLY . 25779 1 66 168 SER . 25779 1 67 169 ILE . 25779 1 68 170 PHE . 25779 1 69 171 ARG . 25779 1 70 172 SER . 25779 1 71 173 HIS . 25779 1 72 174 GLU . 25779 1 73 175 GLY . 25779 1 74 176 GLU . 25779 1 75 177 LYS . 25779 1 76 178 SER . 25779 1 77 179 LYS . 25779 1 78 180 ILE . 25779 1 79 181 SER . 25779 1 80 182 ILE . 25779 1 81 183 ARG . 25779 1 82 184 GLN . 25779 1 83 185 LYS . 25779 1 84 186 LYS . 25779 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25779 1 . SER 2 2 25779 1 . HIS 3 3 25779 1 . MET 4 4 25779 1 . ARG 5 5 25779 1 . ARG 6 6 25779 1 . GLY 7 7 25779 1 . ARG 8 8 25779 1 . TYR 9 9 25779 1 . VAL 10 10 25779 1 . VAL 11 11 25779 1 . GLU 12 12 25779 1 . VAL 13 13 25779 1 . THR 14 14 25779 1 . GLY 15 15 25779 1 . LEU 16 16 25779 1 . PRO 17 17 25779 1 . ILE 18 18 25779 1 . SER 19 19 25779 1 . GLY 20 20 25779 1 . SER 21 21 25779 1 . TRP 22 22 25779 1 . GLN 23 23 25779 1 . ASP 24 24 25779 1 . LEU 25 25 25779 1 . LYS 26 26 25779 1 . ASP 27 27 25779 1 . HIS 28 28 25779 1 . LEU 29 29 25779 1 . ARG 30 30 25779 1 . GLU 31 31 25779 1 . ALA 32 32 25779 1 . GLY 33 33 25779 1 . GLU 34 34 25779 1 . CYS 35 35 25779 1 . GLY 36 36 25779 1 . HIS 37 37 25779 1 . ALA 38 38 25779 1 . ASP 39 39 25779 1 . VAL 40 40 25779 1 . PHE 41 41 25779 1 . LYS 42 42 25779 1 . ASP 43 43 25779 1 . GLY 44 44 25779 1 . THR 45 45 25779 1 . GLY 46 46 25779 1 . GLU 47 47 25779 1 . VAL 48 48 25779 1 . SER 49 49 25779 1 . PHE 50 50 25779 1 . PHE 51 51 25779 1 . ASN 52 52 25779 1 . LYS 53 53 25779 1 . ASP 54 54 25779 1 . ASP 55 55 25779 1 . MET 56 56 25779 1 . LEU 57 57 25779 1 . GLU 58 58 25779 1 . ALA 59 59 25779 1 . ILE 60 60 25779 1 . ASP 61 61 25779 1 . LYS 62 62 25779 1 . PHE 63 63 25779 1 . ASN 64 64 25779 1 . GLY 65 65 25779 1 . SER 66 66 25779 1 . ILE 67 67 25779 1 . PHE 68 68 25779 1 . ARG 69 69 25779 1 . SER 70 70 25779 1 . HIS 71 71 25779 1 . GLU 72 72 25779 1 . GLY 73 73 25779 1 . GLU 74 74 25779 1 . LYS 75 75 25779 1 . SER 76 76 25779 1 . LYS 77 77 25779 1 . ILE 78 78 25779 1 . SER 79 79 25779 1 . ILE 80 80 25779 1 . ARG 81 81 25779 1 . GLN 82 82 25779 1 . LYS 83 83 25779 1 . LYS 84 84 25779 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 25779 _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 $RRM2 . 5833 organism . 'Plasmodium falciparum' 'malaria parasite' . . Eukaryota . Plasmodium falciparum 3D7 . . . . . . . . . . PFE0865c . 25779 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 25779 _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 $RRM2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' Codonplus . . . . pET28a . . . 25779 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PfSR1-RRM2 _Sample.Sf_category sample _Sample.Sf_framecode PfSR1-RRM2 _Sample.Entry_ID 25779 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 RRM2 '[U-100% 13C; U-100% 15N]' . . 1 $RRM2 . . . 0.5 1 mM . . . . 25779 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25779 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25779 1 4 TCEP 'natural abundance' . . . . . . 3 . . mM . . . . 25779 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25779 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25779 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 25779 _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' 125 . mM 25779 1 pH 5.9 . pH 25779 1 pressure 1 . atm 25779 1 temperature 298 . K 25779 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25779 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25779 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25779 1 processing 25779 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25779 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25779 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25779 2 'data analysis' 25779 2 'peak picking' 25779 2 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 25779 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25779 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25779 _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 III' . 500 . . . 25779 1 2 spectrometer_2 Bruker 'Avance III' . 700 . . . 25779 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 25779 _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 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25779 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25779 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25779 1 4 '3D HNCACB' no . . . . . . . . . . 1 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25779 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25779 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $PfSR1-RRM2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25779 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 25779 _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 . . . . . 25779 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25779 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25779 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 25779 _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' . . . 25779 1 4 '3D HNCACB' . . . 25779 1 5 '3D CBCA(CO)NH' . . . 25779 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 2 $CARA . . 25779 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 ARG H H 1 7 0.02 . 1 . . . . . 108 ARG H . 25779 1 2 . 1 1 6 6 ARG CA C 13 55.4 0.3 . 1 . . . . . 108 ARG CA . 25779 1 3 . 1 1 6 6 ARG CB C 13 29.5 0.3 . 1 . . . . . 108 ARG CB . 25779 1 4 . 1 1 6 6 ARG N N 15 116.5 0.3 . 1 . . . . . 108 ARG N . 25779 1 5 . 1 1 7 7 GLY H H 1 7.82 0.02 . 1 . . . . . 109 GLY H . 25779 1 6 . 1 1 7 7 GLY CA C 13 44.7 0.3 . 1 . . . . . 109 GLY CA . 25779 1 7 . 1 1 7 7 GLY N N 15 108 0.3 . 1 . . . . . 109 GLY N . 25779 1 8 . 1 1 8 8 ARG H H 1 7.98 0.02 . 1 . . . . . 110 ARG H . 25779 1 9 . 1 1 8 8 ARG CA C 13 57.3 0.3 . 1 . . . . . 110 ARG CA . 25779 1 10 . 1 1 8 8 ARG CB C 13 37.8 0.3 . 1 . . . . . 110 ARG CB . 25779 1 11 . 1 1 8 8 ARG N N 15 121.5 0.3 . 1 . . . . . 110 ARG N . 25779 1 12 . 1 1 9 9 TYR H H 1 8.53 0.02 . 1 . . . . . 111 TYR H . 25779 1 13 . 1 1 9 9 TYR CA C 13 61.4 0.3 . 1 . . . . . 111 TYR CA . 25779 1 14 . 1 1 9 9 TYR CB C 13 34 0.3 . 1 . . . . . 111 TYR CB . 25779 1 15 . 1 1 9 9 TYR N N 15 125.2 0.3 . 1 . . . . . 111 TYR N . 25779 1 16 . 1 1 10 10 VAL H H 1 9.01 0.02 . 1 . . . . . 112 VAL H . 25779 1 17 . 1 1 10 10 VAL CA C 13 57.8 0.3 . 1 . . . . . 112 VAL CA . 25779 1 18 . 1 1 10 10 VAL CB C 13 33 0.3 . 1 . . . . . 112 VAL CB . 25779 1 19 . 1 1 10 10 VAL N N 15 117 0.3 . 1 . . . . . 112 VAL N . 25779 1 20 . 1 1 12 12 GLU H H 1 9.08 0.02 . 1 . . . . . 114 GLU H . 25779 1 21 . 1 1 12 12 GLU CA C 13 54.4 0.3 . 1 . . . . . 114 GLU CA . 25779 1 22 . 1 1 12 12 GLU CB C 13 32.2 0.3 . 1 . . . . . 114 GLU CB . 25779 1 23 . 1 1 12 12 GLU N N 15 121 0.3 . 1 . . . . . 114 GLU N . 25779 1 24 . 1 1 13 13 VAL H H 1 8.53 0.02 . 1 . . . . . 115 VAL H . 25779 1 25 . 1 1 13 13 VAL CA C 13 59.8 0.3 . 1 . . . . . 115 VAL CA . 25779 1 26 . 1 1 13 13 VAL CB C 13 33.5 0.3 . 1 . . . . . 115 VAL CB . 25779 1 27 . 1 1 13 13 VAL N N 15 126.2 0.3 . 1 . . . . . 115 VAL N . 25779 1 28 . 1 1 14 14 THR H H 1 8.94 0.02 . 1 . . . . . 116 THR H . 25779 1 29 . 1 1 14 14 THR CA C 13 59.8 0.3 . 1 . . . . . 116 THR CA . 25779 1 30 . 1 1 14 14 THR CB C 13 71.1 0.3 . 1 . . . . . 116 THR CB . 25779 1 31 . 1 1 14 14 THR N N 15 116.7 0.3 . 1 . . . . . 116 THR N . 25779 1 32 . 1 1 15 15 GLY H H 1 8.18 0.02 . 1 . . . . . 117 GLY H . 25779 1 33 . 1 1 15 15 GLY CA C 13 45 0.3 . 1 . . . . . 117 GLY CA . 25779 1 34 . 1 1 15 15 GLY N N 15 108.2 0.3 . 1 . . . . . 117 GLY N . 25779 1 35 . 1 1 16 16 LEU H H 1 8.41 0.02 . 1 . . . . . 118 LEU H . 25779 1 36 . 1 1 16 16 LEU CA C 13 59.5 0.3 . 1 . . . . . 118 LEU CA . 25779 1 37 . 1 1 16 16 LEU CB C 13 40.7 0.3 . 1 . . . . . 118 LEU CB . 25779 1 38 . 1 1 16 16 LEU N N 15 120.3 0.3 . 1 . . . . . 118 LEU N . 25779 1 39 . 1 1 18 18 ILE H H 1 9.18 0.02 . 1 . . . . . 120 ILE H . 25779 1 40 . 1 1 18 18 ILE CA C 13 63.5 0.3 . 1 . . . . . 120 ILE CA . 25779 1 41 . 1 1 18 18 ILE CB C 13 36.7 0.3 . 1 . . . . . 120 ILE CB . 25779 1 42 . 1 1 18 18 ILE N N 15 125.9 0.3 . 1 . . . . . 120 ILE N . 25779 1 43 . 1 1 19 19 SER H H 1 7.38 0.02 . 1 . . . . . 121 SER H . 25779 1 44 . 1 1 19 19 SER CA C 13 58.2 0.3 . 1 . . . . . 121 SER CA . 25779 1 45 . 1 1 19 19 SER CB C 13 63.8 0.3 . 1 . . . . . 121 SER CB . 25779 1 46 . 1 1 19 19 SER N N 15 109.5 0.3 . 1 . . . . . 121 SER N . 25779 1 47 . 1 1 20 20 GLY H H 1 7.79 0.02 . 1 . . . . . 122 GLY H . 25779 1 48 . 1 1 20 20 GLY CA C 13 45.8 0.3 . 1 . . . . . 122 GLY CA . 25779 1 49 . 1 1 20 20 GLY N N 15 107.6 0.3 . 1 . . . . . 122 GLY N . 25779 1 50 . 1 1 21 21 SER H H 1 8.98 0.02 . 1 . . . . . 123 SER H . 25779 1 51 . 1 1 21 21 SER CA C 13 55.6 0.3 . 1 . . . . . 123 SER CA . 25779 1 52 . 1 1 21 21 SER CB C 13 66.9 0.3 . 1 . . . . . 123 SER CB . 25779 1 53 . 1 1 21 21 SER N N 15 123.2 0.3 . 1 . . . . . 123 SER N . 25779 1 54 . 1 1 22 22 TRP H H 1 8.79 0.02 . 1 . . . . . 124 TRP H . 25779 1 55 . 1 1 22 22 TRP HE1 H 1 10.08 0.02 . 1 . . . . . 124 TRP HE1 . 25779 1 56 . 1 1 22 22 TRP CA C 13 60.3 0.3 . 1 . . . . . 124 TRP CA . 25779 1 57 . 1 1 22 22 TRP CB C 13 27.1 0.3 . 1 . . . . . 124 TRP CB . 25779 1 58 . 1 1 22 22 TRP N N 15 120 0.3 . 1 . . . . . 124 TRP N . 25779 1 59 . 1 1 22 22 TRP NE1 N 15 130 0.3 . 1 . . . . . 124 TRP NE1 . 25779 1 60 . 1 1 23 23 GLN H H 1 7.62 0.02 . 1 . . . . . 125 GLN H . 25779 1 61 . 1 1 23 23 GLN CA C 13 59.4 0.3 . 1 . . . . . 125 GLN CA . 25779 1 62 . 1 1 23 23 GLN CB C 13 26.8 0.3 . 1 . . . . . 125 GLN CB . 25779 1 63 . 1 1 23 23 GLN N N 15 123 0.3 . 1 . . . . . 125 GLN N . 25779 1 64 . 1 1 24 24 ASP H H 1 7.72 0.02 . 1 . . . . . 126 ASP H . 25779 1 65 . 1 1 24 24 ASP CA C 13 56.8 0.3 . 1 . . . . . 126 ASP CA . 25779 1 66 . 1 1 24 24 ASP CB C 13 41.1 0.3 . 1 . . . . . 126 ASP CB . 25779 1 67 . 1 1 24 24 ASP N N 15 119.5 0.3 . 1 . . . . . 126 ASP N . 25779 1 68 . 1 1 25 25 LEU H H 1 7.88 0.02 . 1 . . . . . 127 LEU H . 25779 1 69 . 1 1 25 25 LEU CA C 13 56.7 0.3 . 1 . . . . . 127 LEU CA . 25779 1 70 . 1 1 25 25 LEU CB C 13 41.2 0.3 . 1 . . . . . 127 LEU CB . 25779 1 71 . 1 1 25 25 LEU N N 15 122.6 0.3 . 1 . . . . . 127 LEU N . 25779 1 72 . 1 1 30 30 ARG H H 1 7.18 0.02 . 1 . . . . . 132 ARG H . 25779 1 73 . 1 1 30 30 ARG CA C 13 59.1 0.3 . 1 . . . . . 132 ARG CA . 25779 1 74 . 1 1 30 30 ARG CB C 13 29.5 0.3 . 1 . . . . . 132 ARG CB . 25779 1 75 . 1 1 30 30 ARG N N 15 121.7 0.3 . 1 . . . . . 132 ARG N . 25779 1 76 . 1 1 31 31 GLU H H 1 8.97 0.02 . 1 . . . . . 133 GLU H . 25779 1 77 . 1 1 31 31 GLU CA C 13 57.8 0.3 . 1 . . . . . 133 GLU CA . 25779 1 78 . 1 1 31 31 GLU CB C 13 29.3 0.3 . 1 . . . . . 133 GLU CB . 25779 1 79 . 1 1 31 31 GLU N N 15 117.3 0.3 . 1 . . . . . 133 GLU N . 25779 1 80 . 1 1 32 32 ALA H H 1 8.11 0.02 . 1 . . . . . 134 ALA H . 25779 1 81 . 1 1 32 32 ALA CA C 13 52.8 0.3 . 1 . . . . . 134 ALA CA . 25779 1 82 . 1 1 32 32 ALA CB C 13 18.2 0.3 . 1 . . . . . 134 ALA CB . 25779 1 83 . 1 1 32 32 ALA N N 15 120.6 0.3 . 1 . . . . . 134 ALA N . 25779 1 84 . 1 1 33 33 GLY H H 1 7.34 0.02 . 1 . . . . . 135 GLY H . 25779 1 85 . 1 1 33 33 GLY CA C 13 43.7 0.3 . 1 . . . . . 135 GLY CA . 25779 1 86 . 1 1 33 33 GLY N N 15 101.6 0.3 . 1 . . . . . 135 GLY N . 25779 1 87 . 1 1 34 34 GLU H H 1 8.26 0.02 . 1 . . . . . 136 GLU H . 25779 1 88 . 1 1 34 34 GLU CA C 13 56.7 0.3 . 1 . . . . . 136 GLU CA . 25779 1 89 . 1 1 34 34 GLU CB C 13 29.6 0.3 . 1 . . . . . 136 GLU CB . 25779 1 90 . 1 1 34 34 GLU N N 15 119.5 0.3 . 1 . . . . . 136 GLU N . 25779 1 91 . 1 1 35 35 CYS H H 1 8.35 0.02 . 1 . . . . . 137 CYS H . 25779 1 92 . 1 1 35 35 CYS CA C 13 56.5 0.3 . 1 . . . . . 137 CYS CA . 25779 1 93 . 1 1 35 35 CYS CB C 13 28.5 0.3 . 1 . . . . . 137 CYS CB . 25779 1 94 . 1 1 35 35 CYS N N 15 122.2 0.3 . 1 . . . . . 137 CYS N . 25779 1 95 . 1 1 36 36 GLY H H 1 8.21 0.02 . 1 . . . . . 138 GLY H . 25779 1 96 . 1 1 36 36 GLY CA C 13 45.8 0.3 . 1 . . . . . 138 GLY CA . 25779 1 97 . 1 1 36 36 GLY N N 15 112.4 0.3 . 1 . . . . . 138 GLY N . 25779 1 98 . 1 1 37 37 HIS H H 1 7.53 0.02 . 1 . . . . . 139 HIS H . 25779 1 99 . 1 1 37 37 HIS CA C 13 55 0.3 . 1 . . . . . 139 HIS CA . 25779 1 100 . 1 1 37 37 HIS CB C 13 31.3 0.3 . 1 . . . . . 139 HIS CB . 25779 1 101 . 1 1 37 37 HIS N N 15 119.3 0.3 . 1 . . . . . 139 HIS N . 25779 1 102 . 1 1 38 38 ALA H H 1 7.76 0.02 . 1 . . . . . 140 ALA H . 25779 1 103 . 1 1 38 38 ALA CA C 13 50.4 0.3 . 1 . . . . . 140 ALA CA . 25779 1 104 . 1 1 38 38 ALA CB C 13 22.1 0.3 . 1 . . . . . 140 ALA CB . 25779 1 105 . 1 1 38 38 ALA N N 15 124.2 0.3 . 1 . . . . . 140 ALA N . 25779 1 106 . 1 1 39 39 ASP H H 1 8.58 0.02 . 1 . . . . . 141 ASP H . 25779 1 107 . 1 1 39 39 ASP CA C 13 52.8 0.3 . 1 . . . . . 141 ASP CA . 25779 1 108 . 1 1 39 39 ASP CB C 13 45.2 0.3 . 1 . . . . . 141 ASP CB . 25779 1 109 . 1 1 39 39 ASP N N 15 119.5 0.3 . 1 . . . . . 141 ASP N . 25779 1 110 . 1 1 40 40 VAL H H 1 8.23 0.02 . 1 . . . . . 142 VAL H . 25779 1 111 . 1 1 40 40 VAL CA C 13 60.2 0.3 . 1 . . . . . 142 VAL CA . 25779 1 112 . 1 1 40 40 VAL CB C 13 34.1 0.3 . 1 . . . . . 142 VAL CB . 25779 1 113 . 1 1 40 40 VAL N N 15 114.4 0.3 . 1 . . . . . 142 VAL N . 25779 1 114 . 1 1 44 44 GLY H H 1 8.25 0.02 . 1 . . . . . 146 GLY H . 25779 1 115 . 1 1 44 44 GLY CA C 13 45.2 0.3 . 1 . . . . . 146 GLY CA . 25779 1 116 . 1 1 44 44 GLY N N 15 109.3 0.3 . 1 . . . . . 146 GLY N . 25779 1 117 . 1 1 45 45 THR H H 1 7.93 0.02 . 1 . . . . . 147 THR H . 25779 1 118 . 1 1 45 45 THR CA C 13 59.7 0.3 . 1 . . . . . 147 THR CA . 25779 1 119 . 1 1 45 45 THR CB C 13 72.4 0.3 . 1 . . . . . 147 THR CB . 25779 1 120 . 1 1 45 45 THR N N 15 110.9 0.3 . 1 . . . . . 147 THR N . 25779 1 121 . 1 1 46 46 GLY H H 1 9 0.02 . 1 . . . . . 148 GLY H . 25779 1 122 . 1 1 46 46 GLY CA C 13 45.6 0.3 . 1 . . . . . 148 GLY CA . 25779 1 123 . 1 1 46 46 GLY N N 15 107.4 0.3 . 1 . . . . . 148 GLY N . 25779 1 124 . 1 1 47 47 GLU H H 1 8.8 0.02 . 1 . . . . . 149 GLU H . 25779 1 125 . 1 1 47 47 GLU CA C 13 55 0.3 . 1 . . . . . 149 GLU CA . 25779 1 126 . 1 1 47 47 GLU CB C 13 34.3 0.3 . 1 . . . . . 149 GLU CB . 25779 1 127 . 1 1 47 47 GLU N N 15 120.5 0.3 . 1 . . . . . 149 GLU N . 25779 1 128 . 1 1 48 48 VAL H H 1 8.06 0.02 . 1 . . . . . 150 VAL H . 25779 1 129 . 1 1 48 48 VAL CA C 13 60.4 0.3 . 1 . . . . . 150 VAL CA . 25779 1 130 . 1 1 48 48 VAL CB C 13 34.7 0.3 . 1 . . . . . 150 VAL CB . 25779 1 131 . 1 1 48 48 VAL N N 15 119.8 0.3 . 1 . . . . . 150 VAL N . 25779 1 132 . 1 1 49 49 SER H H 1 8.06 0.02 . 1 . . . . . 151 SER H . 25779 1 133 . 1 1 49 49 SER CA C 13 55.7 0.3 . 1 . . . . . 151 SER CA . 25779 1 134 . 1 1 49 49 SER CB C 13 66.3 0.3 . 1 . . . . . 151 SER CB . 25779 1 135 . 1 1 49 49 SER N N 15 119.5 0.3 . 1 . . . . . 151 SER N . 25779 1 136 . 1 1 50 50 PHE H H 1 9.07 0.02 . 1 . . . . . 152 PHE H . 25779 1 137 . 1 1 50 50 PHE CA C 13 56.9 0.3 . 1 . . . . . 152 PHE CA . 25779 1 138 . 1 1 50 50 PHE CB C 13 42.2 0.3 . 1 . . . . . 152 PHE CB . 25779 1 139 . 1 1 50 50 PHE N N 15 119.3 0.3 . 1 . . . . . 152 PHE N . 25779 1 140 . 1 1 51 51 PHE H H 1 9.1 0.02 . 1 . . . . . 153 PHE H . 25779 1 141 . 1 1 51 51 PHE CA C 13 59 0.3 . 1 . . . . . 153 PHE CA . 25779 1 142 . 1 1 51 51 PHE CB C 13 39.3 0.3 . 1 . . . . . 153 PHE CB . 25779 1 143 . 1 1 51 51 PHE N N 15 118.4 0.3 . 1 . . . . . 153 PHE N . 25779 1 144 . 1 1 52 52 ASN H H 1 7.68 0.02 . 1 . . . . . 154 ASN H . 25779 1 145 . 1 1 52 52 ASN CA C 13 51.4 0.3 . 1 . . . . . 154 ASN CA . 25779 1 146 . 1 1 52 52 ASN CB C 13 41 0.3 . 1 . . . . . 154 ASN CB . 25779 1 147 . 1 1 52 52 ASN N N 15 114.1 0.3 . 1 . . . . . 154 ASN N . 25779 1 148 . 1 1 53 53 LYS H H 1 8.37 0.02 . 1 . . . . . 155 LYS H . 25779 1 149 . 1 1 53 53 LYS CA C 13 59.2 0.3 . 1 . . . . . 155 LYS CA . 25779 1 150 . 1 1 53 53 LYS CB C 13 31.9 0.3 . 1 . . . . . 155 LYS CB . 25779 1 151 . 1 1 53 53 LYS N N 15 125 0.3 . 1 . . . . . 155 LYS N . 25779 1 152 . 1 1 54 54 ASP H H 1 8.11 0.02 . 1 . . . . . 156 ASP H . 25779 1 153 . 1 1 54 54 ASP CA C 13 57.1 0.3 . 1 . . . . . 156 ASP CA . 25779 1 154 . 1 1 54 54 ASP CB C 13 39.2 0.3 . 1 . . . . . 156 ASP CB . 25779 1 155 . 1 1 54 54 ASP N N 15 117.5 0.3 . 1 . . . . . 156 ASP N . 25779 1 156 . 1 1 55 55 ASP H H 1 7.66 0.02 . 1 . . . . . 157 ASP H . 25779 1 157 . 1 1 55 55 ASP CA C 13 56.4 0.3 . 1 . . . . . 157 ASP CA . 25779 1 158 . 1 1 55 55 ASP CB C 13 39.9 0.3 . 1 . . . . . 157 ASP CB . 25779 1 159 . 1 1 55 55 ASP N N 15 120.9 0.3 . 1 . . . . . 157 ASP N . 25779 1 160 . 1 1 56 56 MET H H 1 6.48 0.02 . 1 . . . . . 158 MET H . 25779 1 161 . 1 1 56 56 MET CA C 13 58.4 0.3 . 1 . . . . . 158 MET CA . 25779 1 162 . 1 1 56 56 MET CB C 13 30.6 0.3 . 1 . . . . . 158 MET CB . 25779 1 163 . 1 1 56 56 MET N N 15 118.6 0.3 . 1 . . . . . 158 MET N . 25779 1 164 . 1 1 57 57 LEU H H 1 8.03 0.02 . 1 . . . . . 159 LEU H . 25779 1 165 . 1 1 57 57 LEU CA C 13 58.3 0.3 . 1 . . . . . 159 LEU CA . 25779 1 166 . 1 1 57 57 LEU CB C 13 41 0.3 . 1 . . . . . 159 LEU CB . 25779 1 167 . 1 1 57 57 LEU N N 15 117.5 0.3 . 1 . . . . . 159 LEU N . 25779 1 168 . 1 1 58 58 GLU H H 1 7.94 0.02 . 1 . . . . . 160 GLU H . 25779 1 169 . 1 1 58 58 GLU CA C 13 58.5 0.3 . 1 . . . . . 160 GLU CA . 25779 1 170 . 1 1 58 58 GLU CB C 13 28.5 0.3 . 1 . . . . . 160 GLU CB . 25779 1 171 . 1 1 58 58 GLU N N 15 120.8 0.3 . 1 . . . . . 160 GLU N . 25779 1 172 . 1 1 59 59 ALA H H 1 7.8 0.02 . 1 . . . . . 161 ALA H . 25779 1 173 . 1 1 59 59 ALA CA C 13 54.9 0.3 . 1 . . . . . 161 ALA CA . 25779 1 174 . 1 1 59 59 ALA CB C 13 18 0.3 . 1 . . . . . 161 ALA CB . 25779 1 175 . 1 1 59 59 ALA N N 15 121.5 0.3 . 1 . . . . . 161 ALA N . 25779 1 176 . 1 1 60 60 ILE H H 1 7.59 0.02 . 1 . . . . . 162 ILE H . 25779 1 177 . 1 1 60 60 ILE CA C 13 65.8 0.3 . 1 . . . . . 162 ILE CA . 25779 1 178 . 1 1 60 60 ILE CB C 13 38.5 0.3 . 1 . . . . . 162 ILE CB . 25779 1 179 . 1 1 60 60 ILE N N 15 116.7 0.3 . 1 . . . . . 162 ILE N . 25779 1 180 . 1 1 61 61 ASP H H 1 8.05 0.02 . 1 . . . . . 163 ASP H . 25779 1 181 . 1 1 61 61 ASP CA C 13 57.2 0.3 . 1 . . . . . 163 ASP CA . 25779 1 182 . 1 1 61 61 ASP CB C 13 41.2 0.3 . 1 . . . . . 163 ASP CB . 25779 1 183 . 1 1 61 61 ASP N N 15 118.2 0.3 . 1 . . . . . 163 ASP N . 25779 1 184 . 1 1 62 62 LYS H H 1 8.41 0.02 . 1 . . . . . 164 LYS H . 25779 1 185 . 1 1 62 62 LYS CA C 13 57.4 0.3 . 1 . . . . . 164 LYS CA . 25779 1 186 . 1 1 62 62 LYS CB C 13 32.5 0.3 . 1 . . . . . 164 LYS CB . 25779 1 187 . 1 1 62 62 LYS N N 15 114 0.3 . 1 . . . . . 164 LYS N . 25779 1 188 . 1 1 63 63 PHE H H 1 7.77 0.02 . 1 . . . . . 165 PHE H . 25779 1 189 . 1 1 63 63 PHE CA C 13 57.8 0.3 . 1 . . . . . 165 PHE CA . 25779 1 190 . 1 1 63 63 PHE CB C 13 39.8 0.3 . 1 . . . . . 165 PHE CB . 25779 1 191 . 1 1 63 63 PHE N N 15 111.2 0.3 . 1 . . . . . 165 PHE N . 25779 1 192 . 1 1 64 64 ASN H H 1 8.38 0.02 . 1 . . . . . 166 ASN H . 25779 1 193 . 1 1 64 64 ASN CA C 13 56.7 0.3 . 1 . . . . . 166 ASN CA . 25779 1 194 . 1 1 64 64 ASN CB C 13 38.6 0.3 . 1 . . . . . 166 ASN CB . 25779 1 195 . 1 1 64 64 ASN N N 15 123.6 0.3 . 1 . . . . . 166 ASN N . 25779 1 196 . 1 1 65 65 GLY H H 1 8.99 0.02 . 1 . . . . . 167 GLY H . 25779 1 197 . 1 1 65 65 GLY CA C 13 46 0.3 . 1 . . . . . 167 GLY CA . 25779 1 198 . 1 1 65 65 GLY N N 15 118.9 0.3 . 1 . . . . . 167 GLY N . 25779 1 199 . 1 1 66 66 SER H H 1 7.57 0.02 . 1 . . . . . 168 SER H . 25779 1 200 . 1 1 66 66 SER CA C 13 57.3 0.3 . 1 . . . . . 168 SER CA . 25779 1 201 . 1 1 66 66 SER CB C 13 65.9 0.3 . 1 . . . . . 168 SER CB . 25779 1 202 . 1 1 66 66 SER N N 15 113.5 0.3 . 1 . . . . . 168 SER N . 25779 1 203 . 1 1 67 67 ILE H H 1 8.48 0.02 . 1 . . . . . 169 ILE H . 25779 1 204 . 1 1 67 67 ILE CA C 13 59.4 0.3 . 1 . . . . . 169 ILE CA . 25779 1 205 . 1 1 67 67 ILE CB C 13 35.6 0.3 . 1 . . . . . 169 ILE CB . 25779 1 206 . 1 1 67 67 ILE N N 15 117.9 0.3 . 1 . . . . . 169 ILE N . 25779 1 207 . 1 1 68 68 PHE H H 1 9.17 0.02 . 1 . . . . . 170 PHE H . 25779 1 208 . 1 1 68 68 PHE CA C 13 55.9 0.3 . 1 . . . . . 170 PHE CA . 25779 1 209 . 1 1 68 68 PHE CB C 13 42.5 0.3 . 1 . . . . . 170 PHE CB . 25779 1 210 . 1 1 68 68 PHE N N 15 132.8 0.3 . 1 . . . . . 170 PHE N . 25779 1 211 . 1 1 69 69 ARG H H 1 8.31 0.02 . 1 . . . . . 171 ARG H . 25779 1 212 . 1 1 69 69 ARG CA C 13 53.2 0.3 . 1 . . . . . 171 ARG CA . 25779 1 213 . 1 1 69 69 ARG CB C 13 32.2 0.3 . 1 . . . . . 171 ARG CB . 25779 1 214 . 1 1 69 69 ARG N N 15 128.1 0.3 . 1 . . . . . 171 ARG N . 25779 1 215 . 1 1 70 70 SER H H 1 9.09 0.02 . 1 . . . . . 172 SER H . 25779 1 216 . 1 1 70 70 SER CA C 13 55.9 0.3 . 1 . . . . . 172 SER CA . 25779 1 217 . 1 1 70 70 SER CB C 13 66.2 0.3 . 1 . . . . . 172 SER CB . 25779 1 218 . 1 1 70 70 SER N N 15 120.6 0.3 . 1 . . . . . 172 SER N . 25779 1 219 . 1 1 71 71 HIS H H 1 9.5 0.02 . 1 . . . . . 173 HIS H . 25779 1 220 . 1 1 71 71 HIS CA C 13 58.3 0.3 . 1 . . . . . 173 HIS CA . 25779 1 221 . 1 1 71 71 HIS CB C 13 26.2 0.3 . 1 . . . . . 173 HIS CB . 25779 1 222 . 1 1 71 71 HIS N N 15 118.5 0.3 . 1 . . . . . 173 HIS N . 25779 1 223 . 1 1 72 72 GLU H H 1 8.16 0.02 . 1 . . . . . 174 GLU H . 25779 1 224 . 1 1 72 72 GLU CA C 13 55.4 0.3 . 1 . . . . . 174 GLU CA . 25779 1 225 . 1 1 72 72 GLU CB C 13 31 0.3 . 1 . . . . . 174 GLU CB . 25779 1 226 . 1 1 72 72 GLU N N 15 121.4 0.3 . 1 . . . . . 174 GLU N . 25779 1 227 . 1 1 73 73 GLY H H 1 8.3 0.02 . 1 . . . . . 175 GLY H . 25779 1 228 . 1 1 73 73 GLY CA C 13 44.5 0.3 . 1 . . . . . 175 GLY CA . 25779 1 229 . 1 1 73 73 GLY N N 15 110.3 0.3 . 1 . . . . . 175 GLY N . 25779 1 230 . 1 1 74 74 GLU H H 1 6.96 0.02 . 1 . . . . . 176 GLU H . 25779 1 231 . 1 1 74 74 GLU CA C 13 56.2 0.3 . 1 . . . . . 176 GLU CA . 25779 1 232 . 1 1 74 74 GLU CB C 13 31 0.3 . 1 . . . . . 176 GLU CB . 25779 1 233 . 1 1 74 74 GLU N N 15 119.6 0.3 . 1 . . . . . 176 GLU N . 25779 1 234 . 1 1 75 75 LYS H H 1 8.52 0.02 . 1 . . . . . 177 LYS H . 25779 1 235 . 1 1 75 75 LYS CA C 13 54.4 0.3 . 1 . . . . . 177 LYS CA . 25779 1 236 . 1 1 75 75 LYS CB C 13 35.4 0.3 . 1 . . . . . 177 LYS CB . 25779 1 237 . 1 1 75 75 LYS N N 15 123.1 0.3 . 1 . . . . . 177 LYS N . 25779 1 238 . 1 1 76 76 SER H H 1 8.87 0.02 . 1 . . . . . 178 SER H . 25779 1 239 . 1 1 76 76 SER CA C 13 57.4 0.3 . 1 . . . . . 178 SER CA . 25779 1 240 . 1 1 76 76 SER CB C 13 65.4 0.3 . 1 . . . . . 178 SER CB . 25779 1 241 . 1 1 76 76 SER N N 15 115.8 0.3 . 1 . . . . . 178 SER N . 25779 1 242 . 1 1 77 77 LYS H H 1 8.18 0.02 . 1 . . . . . 179 LYS H . 25779 1 243 . 1 1 77 77 LYS CA C 13 55.6 0.3 . 1 . . . . . 179 LYS CA . 25779 1 244 . 1 1 77 77 LYS CB C 13 33 0.3 . 1 . . . . . 179 LYS CB . 25779 1 245 . 1 1 77 77 LYS N N 15 124.6 0.3 . 1 . . . . . 179 LYS N . 25779 1 246 . 1 1 78 78 ILE H H 1 8.42 0.02 . 1 . . . . . 180 ILE H . 25779 1 247 . 1 1 78 78 ILE CA C 13 59.4 0.3 . 1 . . . . . 180 ILE CA . 25779 1 248 . 1 1 78 78 ILE CB C 13 40.6 0.3 . 1 . . . . . 180 ILE CB . 25779 1 249 . 1 1 78 78 ILE N N 15 120.1 0.3 . 1 . . . . . 180 ILE N . 25779 1 250 . 1 1 79 79 SER H H 1 8.39 0.02 . 1 . . . . . 181 SER H . 25779 1 251 . 1 1 79 79 SER CA C 13 56.2 0.3 . 1 . . . . . 181 SER CA . 25779 1 252 . 1 1 79 79 SER CB C 13 64.5 0.3 . 1 . . . . . 181 SER CB . 25779 1 253 . 1 1 79 79 SER N N 15 116.4 0.3 . 1 . . . . . 181 SER N . 25779 1 254 . 1 1 80 80 ILE H H 1 8.59 0.02 . 1 . . . . . 182 ILE H . 25779 1 255 . 1 1 80 80 ILE CA C 13 60.1 0.3 . 1 . . . . . 182 ILE CA . 25779 1 256 . 1 1 80 80 ILE CB C 13 41.2 0.3 . 1 . . . . . 182 ILE CB . 25779 1 257 . 1 1 80 80 ILE N N 15 122.2 0.3 . 1 . . . . . 182 ILE N . 25779 1 258 . 1 1 81 81 ARG H H 1 8.4 0.02 . 1 . . . . . 183 ARG H . 25779 1 259 . 1 1 81 81 ARG CA C 13 53.6 0.3 . 1 . . . . . 183 ARG CA . 25779 1 260 . 1 1 81 81 ARG CB C 13 33.5 0.3 . 1 . . . . . 183 ARG CB . 25779 1 261 . 1 1 81 81 ARG N N 15 122.5 0.3 . 1 . . . . . 183 ARG N . 25779 1 262 . 1 1 82 82 GLN H H 1 9.09 0.02 . 1 . . . . . 184 GLN H . 25779 1 263 . 1 1 82 82 GLN CA C 13 57.4 0.3 . 1 . . . . . 184 GLN CA . 25779 1 264 . 1 1 82 82 GLN CB C 13 28.1 0.3 . 1 . . . . . 184 GLN CB . 25779 1 265 . 1 1 82 82 GLN N N 15 122.8 0.3 . 1 . . . . . 184 GLN N . 25779 1 266 . 1 1 83 83 LYS H H 1 8.71 0.02 . 1 . . . . . 185 LYS H . 25779 1 267 . 1 1 83 83 LYS CA C 13 56.7 0.3 . 1 . . . . . 185 LYS CA . 25779 1 268 . 1 1 83 83 LYS CB C 13 33.4 0.3 . 1 . . . . . 185 LYS CB . 25779 1 269 . 1 1 83 83 LYS N N 15 128.3 0.3 . 1 . . . . . 185 LYS N . 25779 1 270 . 1 1 84 84 LYS H H 1 8.11 0.02 . 1 . . . . . 186 LYS H . 25779 1 271 . 1 1 84 84 LYS CA C 13 57.7 0.3 . 1 . . . . . 186 LYS CA . 25779 1 272 . 1 1 84 84 LYS CB C 13 33.2 0.3 . 1 . . . . . 186 LYS CB . 25779 1 273 . 1 1 84 84 LYS N N 15 132.2 0.3 . 1 . . . . . 186 LYS N . 25779 1 stop_ save_