data_15420 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15420 _Entry.Title ; 1H and 15N Chemical Shift Assignments of Recombinant Margatoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-08 _Entry.Accession_date 2007-08-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Raveendra Anangi . . . 15420 2 Woei-Jer Chuang . . . 15420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 40 15420 '1H chemical shifts' 249 15420 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 . . 2014-05-19 2007-08-08 update BMRB 'update entry citation' 15420 1 . . 2009-10-12 2007-08-08 original author 'original release' 15420 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15420 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23300835 _Citation.Full_citation . _Citation.Title 'Recombinant expression of margatoxin and agitoxin-2 in Pichia pastoris: an efficient method for production of KV1.3 channel blockers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 7 _Citation.Journal_issue 12 _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 e52965 _Citation.Page_last e52965 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Raveendra Anangi . . . 15420 1 2 Shyny Koshy . . . 15420 1 3 Redwan Huq . . . 15420 1 4 Christine Beeton . . . 15420 1 5 Woei-Jer Chuang . . . 15420 1 6 Glenn King . F. . 15420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15420 _Assembly.ID 1 _Assembly.Name 'MgTX, monomer' _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 'MgTX, chain A' 1 $Margatoxin A . yes native no no . . . 15420 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1MTX . . 'solution NMR' . 'structure of Margatoxin in free form' . 15420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Margatoxin _Entity.Sf_category entity _Entity.Sf_framecode Margatoxin _Entity.Entry_ID 15420 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Margatoxin _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 ; TIINVKCTSPKQCLPPCKAQ FGQSAGAKCMNGKCKCYPH ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1 no PDB 1MTX . "Determination Of The Three-Dimensional Structure Of Margatoxin By 1h, 13c, 15n Triple-Resonance Nuclear Magnetic Resonance Spec" . . . . . 100.00 39 100.00 100.00 2.61e-18 . . . . 15420 1 2 no GB AAB27999 . "margatoxin, MgTX=voltage-dependent potassium channels inhibitor [Centruroides margaritatus=new world scorpion, venom, Peptide, " . . . . . 100.00 39 100.00 100.00 2.61e-18 . . . . 15420 1 3 no SP P40755 . "RecName: Full=Potassium channel toxin alpha-KTx 2.2; AltName: Full=Margatoxin; Short=MgTX" . . . . . 100.00 39 100.00 100.00 2.61e-18 . . . . 15420 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'potassium channel inhibitor' 15420 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 . THR . 15420 1 2 . ILE . 15420 1 3 . ILE . 15420 1 4 . ASN . 15420 1 5 . VAL . 15420 1 6 . LYS . 15420 1 7 . CYS . 15420 1 8 . THR . 15420 1 9 . SER . 15420 1 10 . PRO . 15420 1 11 . LYS . 15420 1 12 . GLN . 15420 1 13 . CYS . 15420 1 14 . LEU . 15420 1 15 . PRO . 15420 1 16 . PRO . 15420 1 17 . CYS . 15420 1 18 . LYS . 15420 1 19 . ALA . 15420 1 20 . GLN . 15420 1 21 . PHE . 15420 1 22 . GLY . 15420 1 23 . GLN . 15420 1 24 . SER . 15420 1 25 . ALA . 15420 1 26 . GLY . 15420 1 27 . ALA . 15420 1 28 . LYS . 15420 1 29 . CYS . 15420 1 30 . MET . 15420 1 31 . ASN . 15420 1 32 . GLY . 15420 1 33 . LYS . 15420 1 34 . CYS . 15420 1 35 . LYS . 15420 1 36 . CYS . 15420 1 37 . TYR . 15420 1 38 . PRO . 15420 1 39 . HIS . 15420 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 . THR 1 1 15420 1 . ILE 2 2 15420 1 . ILE 3 3 15420 1 . ASN 4 4 15420 1 . VAL 5 5 15420 1 . LYS 6 6 15420 1 . CYS 7 7 15420 1 . THR 8 8 15420 1 . SER 9 9 15420 1 . PRO 10 10 15420 1 . LYS 11 11 15420 1 . GLN 12 12 15420 1 . CYS 13 13 15420 1 . LEU 14 14 15420 1 . PRO 15 15 15420 1 . PRO 16 16 15420 1 . CYS 17 17 15420 1 . LYS 18 18 15420 1 . ALA 19 19 15420 1 . GLN 20 20 15420 1 . PHE 21 21 15420 1 . GLY 22 22 15420 1 . GLN 23 23 15420 1 . SER 24 24 15420 1 . ALA 25 25 15420 1 . GLY 26 26 15420 1 . ALA 27 27 15420 1 . LYS 28 28 15420 1 . CYS 29 29 15420 1 . MET 30 30 15420 1 . ASN 31 31 15420 1 . GLY 32 32 15420 1 . LYS 33 33 15420 1 . CYS 34 34 15420 1 . LYS 35 35 15420 1 . CYS 36 36 15420 1 . TYR 37 37 15420 1 . PRO 38 38 15420 1 . HIS 39 39 15420 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 15420 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Margatoxin . 29018 organism . 'Centruroides margaritatus' 'Centruroides margaritatus' . . Eukaryota Metazoa Centruroides margaritatus . . . . . . . . . . . . . . . . . . . . . 15420 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 15420 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Margatoxin . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . X-33 . . . . . . . . . . . . . . pPICZalphaA . . . 'synthetic gene' . . 15420 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1-MgTX _Sample.Sf_category sample _Sample.Sf_framecode sample_1-MgTX _Sample.Entry_ID 15420 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Margatoxin '[U-98% 15N]' . . 1 $Margatoxin . . 2.5 . . mM . . . . 15420 1 stop_ save_ save_sample_2-MgTX _Sample.Sf_category sample _Sample.Sf_framecode sample_2-MgTX _Sample.Entry_ID 15420 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Margatoxin 'natural abundance' . . 1 $Margatoxin . . 2.5 . . mM . . . . 15420 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15420 _Sample_condition_list.ID 1 _Sample_condition_list.Details 10%D2O 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 . M 15420 1 pH 4.6 0.1 pH 15420 1 pressure 1 . atm 15420 1 temperature 300 1 K 15420 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15420 _Sample_condition_list.ID 2 _Sample_condition_list.Details '100% D2O' 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 . M 15420 2 pH 4.6 0.1 pH 15420 2 pressure 1 . atm 15420 2 temperature 300 1 K 15420 2 stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 15420 _Software.ID 1 _Software.Name AURELIA _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 15420 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15420 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 15420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15420 _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 . . . 15420 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 15420 _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-1H TOCSY' no . . . . . . . . . . 2 $sample_2-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1-MgTX isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1-MgTX isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15420 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 15420 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0.0 external direct 1.0 . . . . . . . . . 15420 1 N 15 TSP nitrogen . . . . ppm 24.93 external direct 1.0 . . . . . . . . . 15420 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_MgTX _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_MgTX _Assigned_chem_shift_list.Entry_ID 15420 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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-1H TOCSY' . . . 15420 1 2 '2D 1H-1H NOESY' . . . 15420 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR H H 1 8.27 0.01 . 1 . . . . 1 THR H . 15420 1 2 . 1 1 1 1 THR HA H 1 4.28 0.01 . 1 . . . . 1 THR HA . 15420 1 3 . 1 1 1 1 THR HB H 1 4.51 0.01 . 1 . . . . 1 THR HB . 15420 1 4 . 1 1 1 1 THR HG21 H 1 1.02 0.01 . 1 . . . . 1 THR HG2 . 15420 1 5 . 1 1 1 1 THR HG22 H 1 1.02 0.01 . 1 . . . . 1 THR HG2 . 15420 1 6 . 1 1 1 1 THR HG23 H 1 1.02 0.01 . 1 . . . . 1 THR HG2 . 15420 1 7 . 1 1 1 1 THR N N 15 115.49 0.1 . 1 . . . . 1 THR N . 15420 1 8 . 1 1 2 2 ILE H H 1 8.14 0.01 . 1 . . . . 2 ILE H . 15420 1 9 . 1 1 2 2 ILE HA H 1 4.41 0.01 . 1 . . . . 2 ILE HA . 15420 1 10 . 1 1 2 2 ILE HB H 1 1.84 0.01 . 1 . . . . 2 ILE HB . 15420 1 11 . 1 1 2 2 ILE HD11 H 1 0.89 0.01 . 1 . . . . 2 ILE HD1 . 15420 1 12 . 1 1 2 2 ILE HD12 H 1 0.89 0.01 . 1 . . . . 2 ILE HD1 . 15420 1 13 . 1 1 2 2 ILE HD13 H 1 0.89 0.01 . 1 . . . . 2 ILE HD1 . 15420 1 14 . 1 1 2 2 ILE HG12 H 1 1.16 0.01 . 1 . . . . 2 ILE HG12 . 15420 1 15 . 1 1 2 2 ILE HG21 H 1 0.92 0.01 . 1 . . . . 2 ILE HG2 . 15420 1 16 . 1 1 2 2 ILE HG22 H 1 0.92 0.01 . 1 . . . . 2 ILE HG2 . 15420 1 17 . 1 1 2 2 ILE HG23 H 1 0.92 0.01 . 1 . . . . 2 ILE HG2 . 15420 1 18 . 1 1 2 2 ILE N N 15 127.04 0.1 . 1 . . . . 2 ILE N . 15420 1 19 . 1 1 3 3 ILE H H 1 8.35 0.01 . 1 . . . . 3 ILE H . 15420 1 20 . 1 1 3 3 ILE HA H 1 4.46 0.01 . 1 . . . . 3 ILE HA . 15420 1 21 . 1 1 3 3 ILE HB H 1 1.95 0.01 . 1 . . . . 3 ILE HB . 15420 1 22 . 1 1 3 3 ILE HD11 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15420 1 23 . 1 1 3 3 ILE HD12 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15420 1 24 . 1 1 3 3 ILE HD13 H 1 0.81 0.01 . 1 . . . . 3 ILE HD1 . 15420 1 25 . 1 1 3 3 ILE HG12 H 1 1.18 0.01 . 1 . . . . 3 ILE HG12 . 15420 1 26 . 1 1 3 3 ILE HG21 H 1 0.94 0.01 . 1 . . . . 3 ILE HG2 . 15420 1 27 . 1 1 3 3 ILE HG22 H 1 0.94 0.01 . 1 . . . . 3 ILE HG2 . 15420 1 28 . 1 1 3 3 ILE HG23 H 1 0.94 0.01 . 1 . . . . 3 ILE HG2 . 15420 1 29 . 1 1 3 3 ILE N N 15 124.18 0.1 . 1 . . . . 3 ILE N . 15420 1 30 . 1 1 4 4 ASN H H 1 8.76 0.01 . 1 . . . . 4 ASN H . 15420 1 31 . 1 1 4 4 ASN HA H 1 4.77 0.01 . 1 . . . . 4 ASN HA . 15420 1 32 . 1 1 4 4 ASN HB2 H 1 2.92 0.01 . 1 . . . . 4 ASN HB2 . 15420 1 33 . 1 1 4 4 ASN HB3 H 1 2.68 0.01 . 1 . . . . 4 ASN HB3 . 15420 1 34 . 1 1 4 4 ASN HD21 H 1 7.60 0.01 . 1 . . . . 4 ASN HD21 . 15420 1 35 . 1 1 4 4 ASN HD22 H 1 6.90 0.01 . 1 . . . . 4 ASN HD22 . 15420 1 36 . 1 1 4 4 ASN N N 15 124.68 0.1 . 1 . . . . 4 ASN N . 15420 1 37 . 1 1 4 4 ASN ND2 N 15 112.65 0.1 . 1 . . . . 4 ASN ND2 . 15420 1 38 . 1 1 5 5 VAL H H 1 8.01 0.01 . 1 . . . . 5 VAL H . 15420 1 39 . 1 1 5 5 VAL HA H 1 4.14 0.01 . 1 . . . . 5 VAL HA . 15420 1 40 . 1 1 5 5 VAL HB H 1 1.66 0.01 . 1 . . . . 5 VAL HB . 15420 1 41 . 1 1 5 5 VAL HG11 H 1 0.94 0.01 . 1 . . . . 5 VAL HG1 . 15420 1 42 . 1 1 5 5 VAL HG12 H 1 0.94 0.01 . 1 . . . . 5 VAL HG1 . 15420 1 43 . 1 1 5 5 VAL HG13 H 1 0.94 0.01 . 1 . . . . 5 VAL HG1 . 15420 1 44 . 1 1 5 5 VAL N N 15 122.87 0.1 . 1 . . . . 5 VAL N . 15420 1 45 . 1 1 6 6 LYS H H 1 8.42 0.01 . 1 . . . . 6 LYS H . 15420 1 46 . 1 1 6 6 LYS HA H 1 4.8 0.01 . 1 . . . . 6 LYS HA . 15420 1 47 . 1 1 6 6 LYS HB2 H 1 1.87 0.01 . 1 . . . . 6 LYS HB2 . 15420 1 48 . 1 1 6 6 LYS HB3 H 1 1.58 0.01 . 2 . . . . 6 LYS HB3 . 15420 1 49 . 1 1 6 6 LYS HD2 H 1 1.76 0.01 . 1 . . . . 6 LYS HD2 . 15420 1 50 . 1 1 6 6 LYS HD3 H 1 1.65 0.01 . 1 . . . . 6 LYS HD3 . 15420 1 51 . 1 1 6 6 LYS HE2 H 1 3.01 0.01 . 2 . . . . 6 LYS HE2 . 15420 1 52 . 1 1 6 6 LYS HE3 H 1 3.01 0.01 . 2 . . . . 6 LYS HE3 . 15420 1 53 . 1 1 6 6 LYS HG2 H 1 1.58 0.01 . 2 . . . . 6 LYS HG2 . 15420 1 54 . 1 1 6 6 LYS HG3 H 1 1.45 0.01 . 1 . . . . 6 LYS HG3 . 15420 1 55 . 1 1 6 6 LYS N N 15 127.22 0.1 . 1 . . . . 6 LYS N . 15420 1 56 . 1 1 7 7 CYS H H 1 8.05 0.01 . 1 . . . . 7 CYS H . 15420 1 57 . 1 1 7 7 CYS HA H 1 5.01 0.01 . 1 . . . . 7 CYS HA . 15420 1 58 . 1 1 7 7 CYS HB2 H 1 3.45 0.01 . 1 . . . . 7 CYS HB2 . 15420 1 59 . 1 1 7 7 CYS HB3 H 1 2.78 0.01 . 1 . . . . 7 CYS HB3 . 15420 1 60 . 1 1 7 7 CYS N N 15 116.62 0.1 . 1 . . . . 7 CYS N . 15420 1 61 . 1 1 8 8 THR H H 1 9.32 0.01 . 1 . . . . 8 THR H . 15420 1 62 . 1 1 8 8 THR HA H 1 4.42 0.01 . 2 . . . . 8 THR HA . 15420 1 63 . 1 1 8 8 THR HB H 1 4.42 0.01 . 2 . . . . 8 THR HB . 15420 1 64 . 1 1 8 8 THR HG21 H 1 1.25 0.01 . 1 . . . . 8 THR HG1 . 15420 1 65 . 1 1 8 8 THR HG22 H 1 1.25 0.01 . 1 . . . . 8 THR HG1 . 15420 1 66 . 1 1 8 8 THR HG23 H 1 1.25 0.01 . 1 . . . . 8 THR HG1 . 15420 1 67 . 1 1 8 8 THR N N 15 109.29 0.1 . 1 . . . . 8 THR N . 15420 1 68 . 1 1 9 9 SER H H 1 8.15 0.01 . 1 . . . . 9 SER H . 15420 1 69 . 1 1 9 9 SER HA H 1 5.17 0.01 . 1 . . . . 9 SER HA . 15420 1 70 . 1 1 9 9 SER HB2 H 1 4.26 0.01 . 1 . . . . 9 SER HB2 . 15420 1 71 . 1 1 9 9 SER HB3 H 1 3.79 0.01 . 1 . . . . 9 SER HB3 . 15420 1 72 . 1 1 9 9 SER N N 15 119.01 0.1 . 1 . . . . 9 SER N . 15420 1 73 . 1 1 10 10 PRO HA H 1 3.97 0.01 . 1 . . . . 10 PRO HA . 15420 1 74 . 1 1 10 10 PRO HB2 H 1 2.36 0.01 . 1 . . . . 10 PRO HB2 . 15420 1 75 . 1 1 10 10 PRO HB3 H 1 2.08 0.01 . 1 . . . . 10 PRO HB3 . 15420 1 76 . 1 1 10 10 PRO HD2 H 1 4.11 0.01 . 1 . . . . 10 PRO HD2 . 15420 1 77 . 1 1 10 10 PRO HD3 H 1 3.94 0.01 . 1 . . . . 10 PRO HD3 . 15420 1 78 . 1 1 10 10 PRO HG2 H 1 2.22 0.01 . 2 . . . . 10 PRO HG2 . 15420 1 79 . 1 1 10 10 PRO HG3 H 1 2.22 0.01 . 2 . . . . 10 PRO HG3 . 15420 1 80 . 1 1 11 11 LYS H H 1 8 0.01 . 1 . . . . 11 LYS H . 15420 1 81 . 1 1 11 11 LYS HA H 1 4.02 0.01 . 1 . . . . 11 LYS HA . 15420 1 82 . 1 1 11 11 LYS HB2 H 1 1.85 0.01 . 2 . . . . 11 LYS HB2 . 15420 1 83 . 1 1 11 11 LYS HB3 H 1 1.85 0.01 . 2 . . . . 11 LYS HB3 . 15420 1 84 . 1 1 11 11 LYS HD2 H 1 1.7 0.01 . 1 . . . . 11 LYS HD2 . 15420 1 85 . 1 1 11 11 LYS HD3 H 1 1.49 0.01 . 2 . . . . 11 LYS HD3 . 15420 1 86 . 1 1 11 11 LYS HE2 H 1 3.02 0.01 . 1 . . . . 11 LYS HE2 . 15420 1 87 . 1 1 11 11 LYS HE3 H 1 2.79 0.01 . 1 . . . . 11 LYS HE3 . 15420 1 88 . 1 1 11 11 LYS HG2 H 1 1.49 0.01 . 1 . . . . 11 LYS HG2 . 15420 1 89 . 1 1 11 11 LYS HG3 H 1 1.04 0.01 . 2 . . . . 11 LYS HG3 . 15420 1 90 . 1 1 11 11 LYS N N 15 117.94 0.1 . 1 . . . . 11 LYS N . 15420 1 91 . 1 1 12 12 GLN H H 1 7.16 0.01 . 1 . . . . 12 GLN H . 15420 1 92 . 1 1 12 12 GLN HA H 1 4.2 0.01 . 1 . . . . 12 GLN HA . 15420 1 93 . 1 1 12 12 GLN HB2 H 1 2.36 0.01 . 2 . . . . 12 GLN HB2 . 15420 1 94 . 1 1 12 12 GLN HB3 H 1 2.18 0.01 . 1 . . . . 12 GLN HB3 . 15420 1 95 . 1 1 12 12 GLN HE21 H 1 7.64 0.01 . 1 . . . . 12 GLN HE21 . 15420 1 96 . 1 1 12 12 GLN HE22 H 1 6.94 0.01 . 1 . . . . 12 GLN HE22 . 15420 1 97 . 1 1 12 12 GLN HG2 H 1 2.63 0.01 . 1 . . . . 12 GLN HG2 . 15420 1 98 . 1 1 12 12 GLN HG3 H 1 2.36 0.01 . 2 . . . . 12 GLN HG3 . 15420 1 99 . 1 1 12 12 GLN N N 15 115.03 0.1 . 1 . . . . 12 GLN N . 15420 1 100 . 1 1 12 12 GLN NE2 N 15 111.94 0.1 . 1 . . . . 12 GLN NE2 . 15420 1 101 . 1 1 13 13 CYS H H 1 7.46 0.01 . 1 . . . . 13 CYS H . 15420 1 102 . 1 1 13 13 CYS HA H 1 4.65 0.01 . 1 . . . . 13 CYS HA . 15420 1 103 . 1 1 13 13 CYS HB2 H 1 3.05 0.01 . 1 . . . . 13 CYS HB2 . 15420 1 104 . 1 1 13 13 CYS HB3 H 1 2.65 0.01 . 1 . . . . 13 CYS HB3 . 15420 1 105 . 1 1 13 13 CYS N N 15 113.89 0.1 . 1 . . . . 13 CYS N . 15420 1 106 . 1 1 14 14 LEU H H 1 7.4 0.01 . 1 . . . . 14 LEU H . 15420 1 107 . 1 1 14 14 LEU HA H 1 4.06 0.01 . 1 . . . . 14 LEU HA . 15420 1 108 . 1 1 14 14 LEU HB2 H 1 2 0.01 . 1 . . . . 14 LEU HB2 . 15420 1 109 . 1 1 14 14 LEU HB3 H 1 1.58 0.01 . 1 . . . . 14 LEU HB3 . 15420 1 110 . 1 1 14 14 LEU HD11 H 1 1.04 0.01 . 1 . . . . 14 LEU HD1 . 15420 1 111 . 1 1 14 14 LEU HD12 H 1 1.04 0.01 . 1 . . . . 14 LEU HD1 . 15420 1 112 . 1 1 14 14 LEU HD13 H 1 1.04 0.01 . 1 . . . . 14 LEU HD1 . 15420 1 113 . 1 1 14 14 LEU HD21 H 1 0.98 0.01 . 1 . . . . 14 LEU HD2 . 15420 1 114 . 1 1 14 14 LEU HD22 H 1 0.98 0.01 . 1 . . . . 14 LEU HD2 . 15420 1 115 . 1 1 14 14 LEU HD23 H 1 0.98 0.01 . 1 . . . . 14 LEU HD2 . 15420 1 116 . 1 1 14 14 LEU HG H 1 1.72 0.01 . 1 . . . . 14 LEU HG . 15420 1 117 . 1 1 14 14 LEU N N 15 121.67 0.1 . 1 . . . . 14 LEU N . 15420 1 118 . 1 1 15 15 PRO HA H 1 4.5 0.01 . 1 . . . . 15 PRO HA . 15420 1 119 . 1 1 15 15 PRO HB2 H 1 2.27 0.01 . 1 . . . . 15 PRO HB2 . 15420 1 120 . 1 1 15 15 PRO HB3 H 1 2.02 0.01 . 1 . . . . 15 PRO HB3 . 15420 1 121 . 1 1 15 15 PRO HD2 H 1 3.92 0.01 . 1 . . . . 15 PRO HD2 . 15420 1 122 . 1 1 15 15 PRO HD3 H 1 3.51 0.01 . 1 . . . . 15 PRO HD3 . 15420 1 123 . 1 1 15 15 PRO HG2 H 1 2.30 0.01 . 1 . . . . 15 PRO HG2 . 15420 1 124 . 1 1 15 15 PRO HG3 H 1 2.09 0.01 . 1 . . . . 15 PRO HG3 . 15420 1 125 . 1 1 16 16 PRO HA H 1 4.53 0.01 . 1 . . . . 16 PRO HA . 15420 1 126 . 1 1 16 16 PRO HB2 H 1 2.31 0.01 . 2 . . . . 16 PRO HB2 . 15420 1 127 . 1 1 16 16 PRO HB3 H 1 1.86 0.01 . 1 . . . . 16 PRO HB3 . 15420 1 128 . 1 1 16 16 PRO HD2 H 1 3.91 0.01 . 1 . . . . 16 PRO HD2 . 15420 1 129 . 1 1 16 16 PRO HD3 H 1 3.52 0.01 . 1 . . . . 16 PRO HD3 . 15420 1 130 . 1 1 16 16 PRO HG2 H 1 2.31 0.01 . 2 . . . . 16 PRO HG2 . 15420 1 131 . 1 1 16 16 PRO HG3 H 1 2.16 0.01 . 1 . . . . 16 PRO HG3 . 15420 1 132 . 1 1 17 17 CYS H H 1 7.74 0.01 . 1 . . . . 17 CYS H . 15420 1 133 . 1 1 17 17 CYS HA H 1 4.84 0.01 . 1 . . . . 17 CYS HA . 15420 1 134 . 1 1 17 17 CYS HB2 H 1 3.01 0.01 . 1 . . . . 17 CYS HB2 . 15420 1 135 . 1 1 17 17 CYS HB3 H 1 2.87 0.01 . 1 . . . . 17 CYS HB3 . 15420 1 136 . 1 1 17 17 CYS N N 15 116.64 0.1 . 1 . . . . 17 CYS N . 15420 1 137 . 1 1 18 18 LYS H H 1 8.82 0.01 . 1 . . . . 18 LYS H . 15420 1 138 . 1 1 18 18 LYS HA H 1 4.62 0.01 . 1 . . . . 18 LYS HA . 15420 1 139 . 1 1 18 18 LYS HB2 H 1 1.84 0.01 . 1 . . . . 18 LYS HB2 . 15420 1 140 . 1 1 18 18 LYS HB3 H 1 1.63 0.01 . 2 . . . . 18 LYS HB3 . 15420 1 141 . 1 1 18 18 LYS HD2 H 1 1.63 0.01 . 2 . . . . 18 LYS HD2 . 15420 1 142 . 1 1 18 18 LYS HE2 H 1 2.99 0.01 . 1 . . . . 18 LYS HE2 . 15420 1 143 . 1 1 18 18 LYS HE3 H 1 2.87 0.01 . 1 . . . . 18 LYS HE3 . 15420 1 144 . 1 1 18 18 LYS HG2 H 1 1.6 0.01 . 2 . . . . 18 LYS HG2 . 15420 1 145 . 1 1 18 18 LYS HG3 H 1 1.6 0.01 . 2 . . . . 18 LYS HG3 . 15420 1 146 . 1 1 18 18 LYS N N 15 122.45 0.1 . 1 . . . . 18 LYS N . 15420 1 147 . 1 1 19 19 ALA H H 1 8.02 0.01 . 1 . . . . 19 ALA H . 15420 1 148 . 1 1 19 19 ALA HA H 1 4.03 0.01 . 1 . . . . 19 ALA HA . 15420 1 149 . 1 1 19 19 ALA HB1 H 1 1.49 0.01 . 1 . . . . 19 ALA HB . 15420 1 150 . 1 1 19 19 ALA HB2 H 1 1.49 0.01 . 1 . . . . 19 ALA HB . 15420 1 151 . 1 1 19 19 ALA HB3 H 1 1.49 0.01 . 1 . . . . 19 ALA HB . 15420 1 152 . 1 1 19 19 ALA N N 15 122.72 0.1 . 1 . . . . 19 ALA N . 15420 1 153 . 1 1 20 20 GLN H H 1 7.31 0.01 . 1 . . . . 20 GLN H . 15420 1 154 . 1 1 20 20 GLN HA H 1 4.08 0.01 . 1 . . . . 20 GLN HA . 15420 1 155 . 1 1 20 20 GLN HB2 H 1 1.87 0.01 . 2 . . . . 20 GLN HB2 . 15420 1 156 . 1 1 20 20 GLN HB3 H 1 1.48 0.01 . 1 . . . . 20 GLN HB3 . 15420 1 157 . 1 1 20 20 GLN HE21 H 1 7.57 0.01 . 1 . . . . 20 GLN HE21 . 15420 1 158 . 1 1 20 20 GLN HE22 H 1 6.83 0.01 . 1 . . . . 20 GLN HE22 . 15420 1 159 . 1 1 20 20 GLN HG2 H 1 1.87 0.01 . 2 . . . . 20 GLN HG2 . 15420 1 160 . 1 1 20 20 GLN HG3 H 1 1.63 0.01 . 1 . . . . 20 GLN HG3 . 15420 1 161 . 1 1 20 20 GLN N N 15 114.53 0.1 . 1 . . . . 20 GLN N . 15420 1 162 . 1 1 20 20 GLN NE2 N 15 111.60 0.1 . 1 . . . . 20 GLN NE2 . 15420 1 163 . 1 1 21 21 PHE H H 1 8.31 0.01 . 1 . . . . 21 PHE H . 15420 1 164 . 1 1 21 21 PHE HA H 1 4.88 0.01 . 1 . . . . 21 PHE HA . 15420 1 165 . 1 1 21 21 PHE HB2 H 1 3.44 0.01 . 1 . . . . 21 PHE HB2 . 15420 1 166 . 1 1 21 21 PHE HB3 H 1 2.8 0.01 . 1 . . . . 21 PHE HB3 . 15420 1 167 . 1 1 21 21 PHE HD1 H 1 7.34 0.01 . 1 . . . . 21 PHE HD1 . 15420 1 168 . 1 1 21 21 PHE HE1 H 1 7.19 0.01 . 1 . . . . 21 PHE HE1 . 15420 1 169 . 1 1 21 21 PHE N N 15 113.93 0.1 . 1 . . . . 21 PHE N . 15420 1 170 . 1 1 22 22 GLY H H 1 7.95 0.01 . 1 . . . . 22 GLY H . 15420 1 171 . 1 1 22 22 GLY HA2 H 1 4.74 0.01 . 1 . . . . 22 GLY HA2 . 15420 1 172 . 1 1 22 22 GLY HA3 H 1 3.93 0.01 . 1 . . . . 22 GLY HA3 . 15420 1 173 . 1 1 22 22 GLY N N 15 111.62 0.1 . 1 . . . . 22 GLY N . 15420 1 174 . 1 1 23 23 GLN H H 1 8.52 0.01 . 1 . . . . 23 GLN H . 15420 1 175 . 1 1 23 23 GLN HA H 1 3.91 0.01 . 1 . . . . 23 GLN HA . 15420 1 176 . 1 1 23 23 GLN HB2 H 1 2.22 0.01 . 1 . . . . 23 GLN HB2 . 15420 1 177 . 1 1 23 23 GLN HB3 H 1 2.17 0.01 . 1 . . . . 23 GLN HB3 . 15420 1 178 . 1 1 23 23 GLN HE21 H 1 7.59 0.01 . 1 . . . . 23 GLN HE21 . 15420 1 179 . 1 1 23 23 GLN HE22 H 1 6.91 0.01 . 1 . . . . 23 GLN HE22 . 15420 1 180 . 1 1 23 23 GLN HG2 H 1 2.52 0.01 . 2 . . . . 23 GLN HG2 . 15420 1 181 . 1 1 23 23 GLN HG3 H 1 2.52 0.01 . 2 . . . . 23 GLN HG3 . 15420 1 182 . 1 1 23 23 GLN N N 15 116.17 0.1 . 1 . . . . 23 GLN N . 15420 1 183 . 1 1 23 23 GLN NE2 N 15 112.27 0.1 . 1 . . . . 23 GLN NE2 . 15420 1 184 . 1 1 24 24 SER H H 1 8.35 0.01 . 1 . . . . 24 SER H . 15420 1 185 . 1 1 24 24 SER HA H 1 4.51 0.01 . 1 . . . . 24 SER HA . 15420 1 186 . 1 1 24 24 SER HB2 H 1 4.06 0.01 . 1 . . . . 24 SER HB2 . 15420 1 187 . 1 1 24 24 SER HB3 H 1 3.92 0.01 . 1 . . . . 24 SER HB3 . 15420 1 188 . 1 1 24 24 SER N N 15 113.16 0.1 . 1 . . . . 24 SER N . 15420 1 189 . 1 1 25 25 ALA H H 1 7.81 0.01 . 1 . . . . 25 ALA H . 15420 1 190 . 1 1 25 25 ALA HA H 1 4.23 0.01 . 1 . . . . 25 ALA HA . 15420 1 191 . 1 1 25 25 ALA HB1 H 1 1.37 0.01 . 1 . . . . 25 ALA HB . 15420 1 192 . 1 1 25 25 ALA HB2 H 1 1.37 0.01 . 1 . . . . 25 ALA HB . 15420 1 193 . 1 1 25 25 ALA HB3 H 1 1.37 0.01 . 1 . . . . 25 ALA HB . 15420 1 194 . 1 1 25 25 ALA N N 15 124.73 0.1 . 1 . . . . 25 ALA N . 15420 1 195 . 1 1 26 26 GLY H H 1 8.31 0.01 . 1 . . . . 26 GLY H . 15420 1 196 . 1 1 26 26 GLY HA2 H 1 4.57 0.01 . 1 . . . . 26 GLY HA2 . 15420 1 197 . 1 1 26 26 GLY HA3 H 1 3.76 0.01 . 1 . . . . 26 GLY HA3 . 15420 1 198 . 1 1 26 26 GLY N N 15 107.85 0.1 . 1 . . . . 26 GLY N . 15420 1 199 . 1 1 27 27 ALA H H 1 8.31 0.01 . 1 . . . . 27 ALA H . 15420 1 200 . 1 1 27 27 ALA HA H 1 5.59 0.01 . 1 . . . . 27 ALA HA . 15420 1 201 . 1 1 27 27 ALA HB1 H 1 1.25 0.01 . 1 . . . . 27 ALA HB . 15420 1 202 . 1 1 27 27 ALA HB2 H 1 1.25 0.01 . 1 . . . . 27 ALA HB . 15420 1 203 . 1 1 27 27 ALA HB3 H 1 1.25 0.01 . 1 . . . . 27 ALA HB . 15420 1 204 . 1 1 27 27 ALA N N 15 119.55 0.1 . 1 . . . . 27 ALA N . 15420 1 205 . 1 1 28 28 LYS H H 1 9.1 0.01 . 1 . . . . 28 LYS H . 15420 1 206 . 1 1 28 28 LYS HA H 1 4.46 0.01 . 1 . . . . 28 LYS HA . 15420 1 207 . 1 1 28 28 LYS HB2 H 1 1.94 0.01 . 1 . . . . 28 LYS HB2 . 15420 1 208 . 1 1 28 28 LYS HB3 H 1 1.78 0.01 . 1 . . . . 28 LYS HB3 . 15420 1 209 . 1 1 28 28 LYS HD2 H 1 1.7 0.01 . 1 . . . . 28 LYS HD2 . 15420 1 210 . 1 1 28 28 LYS HD3 H 1 1.63 0.01 . 1 . . . . 28 LYS HD3 . 15420 1 211 . 1 1 28 28 LYS HE2 H 1 2.74 0.01 . 1 . . . . 28 LYS HE2 . 15420 1 212 . 1 1 28 28 LYS HG2 H 1 1.37 0.01 . 1 . . . . 28 LYS HG2 . 15420 1 213 . 1 1 28 28 LYS N N 15 118.02 0.1 . 1 . . . . 28 LYS N . 15420 1 214 . 1 1 29 29 CYS H H 1 8.81 0.01 . 1 . . . . 29 CYS H . 15420 1 215 . 1 1 29 29 CYS HA H 1 5.01 0.01 . 1 . . . . 29 CYS HA . 15420 1 216 . 1 1 29 29 CYS HB2 H 1 2.75 0.01 . 1 . . . . 29 CYS HB2 . 15420 1 217 . 1 1 29 29 CYS HB3 H 1 2.35 0.01 . 1 . . . . 29 CYS HB3 . 15420 1 218 . 1 1 29 29 CYS N N 15 122.02 0.1 . 1 . . . . 29 CYS N . 15420 1 219 . 1 1 30 30 MET H H 1 8.96 0.01 . 1 . . . . 30 MET H . 15420 1 220 . 1 1 30 30 MET HA H 1 4.81 0.01 . 1 . . . . 30 MET HA . 15420 1 221 . 1 1 30 30 MET HB2 H 1 2.12 0.01 . 1 . . . . 30 MET HB2 . 15420 1 222 . 1 1 30 30 MET HB3 H 1 1.85 0.01 . 1 . . . . 30 MET HB3 . 15420 1 223 . 1 1 30 30 MET HG2 H 1 2.48 0.01 . 2 . . . . 30 MET HG2 . 15420 1 224 . 1 1 30 30 MET HG3 H 1 2.48 0.01 . 2 . . . . 30 MET HG3 . 15420 1 225 . 1 1 30 30 MET N N 15 128.63 0.1 . 1 . . . . 30 MET N . 15420 1 226 . 1 1 31 31 ASN H H 1 9.47 0.01 . 1 . . . . 31 ASN H . 15420 1 227 . 1 1 31 31 ASN HA H 1 4.38 0.01 . 1 . . . . 31 ASN HA . 15420 1 228 . 1 1 31 31 ASN HB2 H 1 3.09 0.01 . 1 . . . . 31 ASN HB2 . 15420 1 229 . 1 1 31 31 ASN HB3 H 1 2.78 0.01 . 1 . . . . 31 ASN HB3 . 15420 1 230 . 1 1 31 31 ASN HD21 H 1 6.98 0.01 . 1 . . . . 31 ASN HD21 . 15420 1 231 . 1 1 31 31 ASN HD22 H 1 6.62 0.01 . 1 . . . . 31 ASN HD22 . 15420 1 232 . 1 1 31 31 ASN N N 15 125.82 0.1 . 1 . . . . 31 ASN N . 15420 1 233 . 1 1 31 31 ASN ND2 N 15 110.25 0.1 . 1 . . . . 31 ASN ND2 . 15420 1 234 . 1 1 32 32 GLY H H 1 8.03 0.01 . 1 . . . . 32 GLY H . 15420 1 235 . 1 1 32 32 GLY HA2 H 1 4.15 0.01 . 2 . . . . 32 GLY HA2 . 15420 1 236 . 1 1 32 32 GLY HA3 H 1 4.15 0.01 . 2 . . . . 32 GLY HA3 . 15420 1 237 . 1 1 32 32 GLY N N 15 127.07 0.1 . 1 . . . . 32 GLY N . 15420 1 238 . 1 1 33 33 LYS H H 1 7.68 0.01 . 1 . . . . 33 LYS H . 15420 1 239 . 1 1 33 33 LYS HA H 1 5.22 0.01 . 1 . . . . 33 LYS HA . 15420 1 240 . 1 1 33 33 LYS HB2 H 1 1.93 0.01 . 1 . . . . 33 LYS HB2 . 15420 1 241 . 1 1 33 33 LYS HB3 H 1 1.76 0.01 . 2 . . . . 33 LYS HB3 . 15420 1 242 . 1 1 33 33 LYS HD2 H 1 1.76 0.01 . 2 . . . . 33 LYS HD2 . 15420 1 243 . 1 1 33 33 LYS HD3 H 1 1.71 0.01 . 1 . . . . 33 LYS HD3 . 15420 1 244 . 1 1 33 33 LYS HE2 H 1 3.04 0.01 . 2 . . . . 33 LYS HE2 . 15420 1 245 . 1 1 33 33 LYS HE3 H 1 3.04 0.01 . 2 . . . . 33 LYS HE3 . 15420 1 246 . 1 1 33 33 LYS HG2 H 1 1.57 0.01 . 1 . . . . 33 LYS HG2 . 15420 1 247 . 1 1 33 33 LYS HG3 H 1 1.48 0.01 . 1 . . . . 33 LYS HG3 . 15420 1 248 . 1 1 33 33 LYS N N 15 120.61 0.1 . 1 . . . . 33 LYS N . 15420 1 249 . 1 1 34 34 CYS H H 1 8.52 0.01 . 1 . . . . 34 CYS H . 15420 1 250 . 1 1 34 34 CYS HA H 1 5.08 0.01 . 1 . . . . 34 CYS HA . 15420 1 251 . 1 1 34 34 CYS HB2 H 1 2.75 0.01 . 2 . . . . 34 CYS HB2 . 15420 1 252 . 1 1 34 34 CYS HB3 H 1 2.75 0.01 . 2 . . . . 34 CYS HB3 . 15420 1 253 . 1 1 34 34 CYS N N 15 121.2 0.1 . 1 . . . . 34 CYS N . 15420 1 254 . 1 1 35 35 LYS H H 1 9.12 0.01 . 1 . . . . 35 LYS H . 15420 1 255 . 1 1 35 35 LYS HA H 1 4.71 0.01 . 1 . . . . 35 LYS HA . 15420 1 256 . 1 1 35 35 LYS HB2 H 1 1.75 0.01 . 1 . . . . 35 LYS HB2 . 15420 1 257 . 1 1 35 35 LYS HB3 H 1 1.66 0.01 . 2 . . . . 35 LYS HB3 . 15420 1 258 . 1 1 35 35 LYS HD2 H 1 1.66 0.01 . 2 . . . . 35 LYS HD2 . 15420 1 259 . 1 1 35 35 LYS HD3 H 1 1.66 0.01 . 2 . . . . 35 LYS HD3 . 15420 1 260 . 1 1 35 35 LYS HE2 H 1 3.05 0.01 . 1 . . . . 35 LYS HE2 . 15420 1 261 . 1 1 35 35 LYS HE3 H 1 2.8 0.01 . 1 . . . . 35 LYS HE3 . 15420 1 262 . 1 1 35 35 LYS HG2 H 1 1.16 0.01 . 1 . . . . 35 LYS HG2 . 15420 1 263 . 1 1 35 35 LYS N N 15 124.35 0.1 . 1 . . . . 35 LYS N . 15420 1 264 . 1 1 36 36 CYS H H 1 8.65 0.01 . 1 . . . . 36 CYS H . 15420 1 265 . 1 1 36 36 CYS HA H 1 5.38 0.01 . 1 . . . . 36 CYS HA . 15420 1 266 . 1 1 36 36 CYS HB2 H 1 2.81 0.01 . 1 . . . . 36 CYS HB2 . 15420 1 267 . 1 1 36 36 CYS HB3 H 1 2.35 0.01 . 1 . . . . 36 CYS HB3 . 15420 1 268 . 1 1 36 36 CYS N N 15 121.91 0.1 . 1 . . . . 36 CYS N . 15420 1 269 . 1 1 37 37 TYR H H 1 8.29 0.01 . 1 . . . . 37 TYR H . 15420 1 270 . 1 1 37 37 TYR HA H 1 4.59 0.01 . 1 . . . . 37 TYR HA . 15420 1 271 . 1 1 37 37 TYR HB2 H 1 2.86 0.01 . 1 . . . . 37 TYR HB2 . 15420 1 272 . 1 1 37 37 TYR HB3 H 1 2.32 0.01 . 1 . . . . 37 TYR HB3 . 15420 1 273 . 1 1 37 37 TYR HD1 H 1 6.90 0.01 . 1 . . . . 37 TYR HD1 . 15420 1 274 . 1 1 37 37 TYR HE1 H 1 6.57 0.01 . 1 . . . . 37 TYR HE1 . 15420 1 275 . 1 1 37 37 TYR N N 15 121.04 0.1 . 1 . . . . 37 TYR N . 15420 1 276 . 1 1 38 38 PRO HA H 1 4.08 0.01 . 1 . . . . 38 PRO HA . 15420 1 277 . 1 1 38 38 PRO HB2 H 1 2.12 0.01 . 1 . . . . 38 PRO HB2 . 15420 1 278 . 1 1 38 38 PRO HB3 H 1 1.85 0.01 . 1 . . . . 38 PRO HB3 . 15420 1 279 . 1 1 38 38 PRO HD2 H 1 3.53 0.01 . 1 . . . . 38 PRO HD2 . 15420 1 280 . 1 1 38 38 PRO HD3 H 1 2.99 0.01 . 1 . . . . 38 PRO HD3 . 15420 1 281 . 1 1 38 38 PRO HG2 H 1 1.74 0.01 . 1 . . . . 38 PRO HG2 . 15420 1 282 . 1 1 38 38 PRO HG3 H 1 1.26 0.01 . 1 . . . . 38 PRO HG3 . 15420 1 283 . 1 1 39 39 HIS H H 1 8.13 0.01 . 1 . . . . 39 HIS H . 15420 1 284 . 1 1 39 39 HIS HA H 1 4.56 0.01 . 1 . . . . 39 HIS HA . 15420 1 285 . 1 1 39 39 HIS HB2 H 1 3.26 0.01 . 1 . . . . 39 HIS HB2 . 15420 1 286 . 1 1 39 39 HIS HB3 H 1 2.93 0.01 . 1 . . . . 39 HIS HB3 . 15420 1 287 . 1 1 39 39 HIS HD2 H 1 7.33 0.01 . 1 . . . . 39 HIS HD2 . 15420 1 288 . 1 1 39 39 HIS HE1 H 1 8.48 0.01 . 1 . . . . 39 HIS HE1 . 15420 1 289 . 1 1 39 39 HIS N N 15 122.38 0.1 . 1 . . . . 39 HIS N . 15420 1 stop_ save_