data_17798 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17798 _Entry.Title ; 1H Chemical Shift Assignments for chicken AvBD2-K31A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-21 _Entry.Accession_date 2011-07-21 _Entry.Last_release_date 2012-04-23 _Entry.Original_release_date 2012-04-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Herve Meudal . . . 17798 2 Celine Landon . . . 17798 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17798 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID defensin . 17798 protein . 17798 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17798 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 226 17798 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 . . 2012-04-23 2011-07-21 original author . 17798 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17797 'Chicken AvBD2 defensin' 17798 PDB 2LG6 'BMRB Entry Tracking System' 17798 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17798 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22205704 _Citation.Full_citation . _Citation.Title 'Initial insights into structure-activity relationships of avian defensins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 10 _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 7746 _Citation.Page_last 7755 _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 Chrystelle Derache . . . 17798 1 2 Herve Meudal . . . 17798 1 3 Vincent Aucagne . . . 17798 1 4 Kevin Mark . J. . 17798 1 5 Martine Cadene . . . 17798 1 6 Agnes Delmas . F. . 17798 1 7 Anne-Christine Lalmanach . . . 17798 1 8 Celine Landon . . . 17798 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17798 _Assembly.ID 1 _Assembly.Name 'chicken AvBD2-K31A mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 chicken_AvBD2-K31A_mutant 1 $chicken_AvBD2-K31A_mutant A . yes native no no . . . 17798 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_chicken_AvBD2-K31A_mutant _Entity.Sf_category entity _Entity.Sf_framecode chicken_AvBD2-K31A_mutant _Entity.Entry_ID 17798 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LFCKGGSCHFGGCPSHLIKV GSCFGFRSCCAWPWNA ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3869.558 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 BMRB 17797 . Chicken_AvBD2_defensin . . . . . 100.00 36 97.22 97.22 2.72e-15 . . . . 17798 1 2 no PDB 2LG5 . "Nmr Structure Of Chicken Avbd2 Defensin" . . . . . 100.00 36 97.22 97.22 2.72e-15 . . . . 17798 1 3 no PDB 2LG6 . "Nmr Structure Of Chicken Avbd2-K31a Mutant" . . . . . 100.00 36 100.00 100.00 6.29e-16 . . . . 17798 1 4 no GB AAB30585 . "gallinacin 2, Gal-2=cysteine-rich antimicrobial peptide [Gallus gallus]" . . . . . 100.00 36 97.22 97.22 2.72e-15 . . . . 17798 1 5 no GB AAC36052 . "beta-defensin prepropeptide [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.86e-16 . . . . 17798 1 6 no GB AAT48926 . "beta-defensin 2 [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.73e-16 . . . . 17798 1 7 no GB AAT76973 . "gallinacin-2 [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.86e-16 . . . . 17798 1 8 no GB ABG73367 . "beta-defensin 2 [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.86e-16 . . . . 17798 1 9 no REF NP_001188328 . "gallinacin-2 precursor [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.73e-16 . . . . 17798 1 10 no REF NP_990323 . "gallinacin-2 precursor [Gallus gallus]" . . . . . 100.00 64 97.22 97.22 3.73e-16 . . . . 17798 1 11 no SP P46158 . "RecName: Full=Gallinacin-2; Short=Gal-2; AltName: Full=Beta-defensin 2; Flags: Precursor" . . . . . 100.00 64 97.22 97.22 3.86e-16 . . . . 17798 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 . LEU . 17798 1 2 . PHE . 17798 1 3 . CYS . 17798 1 4 . LYS . 17798 1 5 . GLY . 17798 1 6 . GLY . 17798 1 7 . SER . 17798 1 8 . CYS . 17798 1 9 . HIS . 17798 1 10 . PHE . 17798 1 11 . GLY . 17798 1 12 . GLY . 17798 1 13 . CYS . 17798 1 14 . PRO . 17798 1 15 . SER . 17798 1 16 . HIS . 17798 1 17 . LEU . 17798 1 18 . ILE . 17798 1 19 . LYS . 17798 1 20 . VAL . 17798 1 21 . GLY . 17798 1 22 . SER . 17798 1 23 . CYS . 17798 1 24 . PHE . 17798 1 25 . GLY . 17798 1 26 . PHE . 17798 1 27 . ARG . 17798 1 28 . SER . 17798 1 29 . CYS . 17798 1 30 . CYS . 17798 1 31 . ALA . 17798 1 32 . TRP . 17798 1 33 . PRO . 17798 1 34 . TRP . 17798 1 35 . ASN . 17798 1 36 . ALA . 17798 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 . LEU 1 1 17798 1 . PHE 2 2 17798 1 . CYS 3 3 17798 1 . LYS 4 4 17798 1 . GLY 5 5 17798 1 . GLY 6 6 17798 1 . SER 7 7 17798 1 . CYS 8 8 17798 1 . HIS 9 9 17798 1 . PHE 10 10 17798 1 . GLY 11 11 17798 1 . GLY 12 12 17798 1 . CYS 13 13 17798 1 . PRO 14 14 17798 1 . SER 15 15 17798 1 . HIS 16 16 17798 1 . LEU 17 17 17798 1 . ILE 18 18 17798 1 . LYS 19 19 17798 1 . VAL 20 20 17798 1 . GLY 21 21 17798 1 . SER 22 22 17798 1 . CYS 23 23 17798 1 . PHE 24 24 17798 1 . GLY 25 25 17798 1 . PHE 26 26 17798 1 . ARG 27 27 17798 1 . SER 28 28 17798 1 . CYS 29 29 17798 1 . CYS 30 30 17798 1 . ALA 31 31 17798 1 . TRP 32 32 17798 1 . PRO 33 33 17798 1 . TRP 34 34 17798 1 . ASN 35 35 17798 1 . ALA 36 36 17798 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 17798 _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 $chicken_AvBD2-K31A_mutant . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 17798 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 17798 _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 $chicken_AvBD2-K31A_mutant . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17798 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17798 _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 'chicken AvBD2-K31A mutant' 'natural abundance' . . 1 $chicken_AvBD2-K31A_mutant . . 2.4 . . mM . . . . 17798 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17798 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17798 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17798 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'chicken AvBD2-K31A mutant' 'natural abundance' . . 1 $chicken_AvBD2-K31A_mutant . . 2.4 . . mM . . . . 17798 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17798 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 17798 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 17798 1 pH 4.1 . pH 17798 1 pressure 1 . atm 17798 1 temperature 293 . K 17798 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17798 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17798 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17798 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17798 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17798 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17798 2 'peak picking' 17798 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17798 _Software.ID 3 _Software.Name ARIA _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17798 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17798 3 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 17798 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17798 _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 Varian INOVA . 600 . . . 17798 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 17798 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17798 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 17798 _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 water protons . . . . ppm 4.82 internal direct 1.0 . . . . . . . . . 17798 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 17798 _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 2 '2D 1H-1H TOCSY' . . . 17798 1 3 '2D 1H-1H NOESY' . . . 17798 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 LEU HA H 1 3.950 0.01 . 1 . . . A 1 LEU HA . 17798 1 2 . 1 1 1 1 LEU HB2 H 1 1.624 0.01 . 4 . . . A 1 LEU HB2 . 17798 1 3 . 1 1 1 1 LEU HB3 H 1 1.624 0.01 . 4 . . . A 1 LEU HB3 . 17798 1 4 . 1 1 1 1 LEU HG H 1 1.624 0.01 . 4 . . . A 1 LEU HG . 17798 1 5 . 1 1 1 1 LEU HD11 H 1 0.941 0.01 . 2 . . . A 1 LEU HD11 . 17798 1 6 . 1 1 1 1 LEU HD12 H 1 0.941 0.01 . 2 . . . A 1 LEU HD12 . 17798 1 7 . 1 1 1 1 LEU HD13 H 1 0.941 0.01 . 2 . . . A 1 LEU HD13 . 17798 1 8 . 1 1 1 1 LEU HD21 H 1 0.900 0.01 . 2 . . . A 1 LEU HD21 . 17798 1 9 . 1 1 1 1 LEU HD22 H 1 0.900 0.01 . 2 . . . A 1 LEU HD22 . 17798 1 10 . 1 1 1 1 LEU HD23 H 1 0.900 0.01 . 2 . . . A 1 LEU HD23 . 17798 1 11 . 1 1 2 2 PHE H H 1 8.888 0.01 . 1 . . . A 2 PHE H . 17798 1 12 . 1 1 2 2 PHE HA H 1 4.829 0.01 . 1 . . . A 2 PHE HA . 17798 1 13 . 1 1 2 2 PHE HB2 H 1 3.091 0.01 . 2 . . . A 2 PHE HB2 . 17798 1 14 . 1 1 2 2 PHE HB3 H 1 3.243 0.01 . 2 . . . A 2 PHE HB3 . 17798 1 15 . 1 1 2 2 PHE HD1 H 1 7.361 0.01 . 3 . . . A 2 PHE HD1 . 17798 1 16 . 1 1 2 2 PHE HD2 H 1 7.361 0.01 . 3 . . . A 2 PHE HD2 . 17798 1 17 . 1 1 2 2 PHE HE1 H 1 7.400 0.01 . 4 . . . A 2 PHE HE1 . 17798 1 18 . 1 1 2 2 PHE HE2 H 1 7.400 0.01 . 4 . . . A 2 PHE HE2 . 17798 1 19 . 1 1 2 2 PHE HZ H 1 7.400 0.01 . 4 . . . A 2 PHE HZ . 17798 1 20 . 1 1 3 3 CYS H H 1 8.428 0.01 . 1 . . . A 3 CYS H . 17798 1 21 . 1 1 3 3 CYS HA H 1 4.608 0.01 . 1 . . . A 3 CYS HA . 17798 1 22 . 1 1 3 3 CYS HB2 H 1 2.841 0.01 . 2 . . . A 3 CYS HB2 . 17798 1 23 . 1 1 3 3 CYS HB3 H 1 3.377 0.01 . 2 . . . A 3 CYS HB3 . 17798 1 24 . 1 1 4 4 LYS H H 1 8.527 0.01 . 1 . . . A 4 LYS H . 17798 1 25 . 1 1 4 4 LYS HA H 1 4.079 0.01 . 1 . . . A 4 LYS HA . 17798 1 26 . 1 1 4 4 LYS HB2 H 1 1.755 0.01 . 2 . . . A 4 LYS HB2 . 17798 1 27 . 1 1 4 4 LYS HB3 H 1 1.826 0.01 . 2 . . . A 4 LYS HB3 . 17798 1 28 . 1 1 4 4 LYS HG2 H 1 1.358 0.01 . 2 . . . A 4 LYS HG2 . 17798 1 29 . 1 1 4 4 LYS HG3 H 1 1.453 0.01 . 2 . . . A 4 LYS HG3 . 17798 1 30 . 1 1 4 4 LYS HD2 H 1 1.755 0.01 . 2 . . . A 4 LYS HD2 . 17798 1 31 . 1 1 4 4 LYS HD3 H 1 1.755 0.01 . 2 . . . A 4 LYS HD3 . 17798 1 32 . 1 1 4 4 LYS HE2 H 1 3.005 0.01 . 2 . . . A 4 LYS HE2 . 17798 1 33 . 1 1 4 4 LYS HE3 H 1 3.005 0.01 . 2 . . . A 4 LYS HE3 . 17798 1 34 . 1 1 5 5 GLY H H 1 8.773 0.01 . 1 . . . A 5 GLY H . 17798 1 35 . 1 1 5 5 GLY HA2 H 1 3.885 0.01 . 2 . . . A 5 GLY HA2 . 17798 1 36 . 1 1 5 5 GLY HA3 H 1 4.015 0.01 . 2 . . . A 5 GLY HA3 . 17798 1 37 . 1 1 6 6 GLY H H 1 7.623 0.01 . 1 . . . A 6 GLY H . 17798 1 38 . 1 1 6 6 GLY HA2 H 1 3.808 0.01 . 2 . . . A 6 GLY HA2 . 17798 1 39 . 1 1 6 6 GLY HA3 H 1 4.216 0.01 . 2 . . . A 6 GLY HA3 . 17798 1 40 . 1 1 7 7 SER H H 1 8.559 0.01 . 1 . . . A 7 SER H . 17798 1 41 . 1 1 7 7 SER HA H 1 4.961 0.01 . 1 . . . A 7 SER HA . 17798 1 42 . 1 1 7 7 SER HB2 H 1 3.789 0.01 . 2 . . . A 7 SER HB2 . 17798 1 43 . 1 1 7 7 SER HB3 H 1 3.905 0.01 . 2 . . . A 7 SER HB3 . 17798 1 44 . 1 1 8 8 CYS H H 1 8.704 0.01 . 1 . . . A 8 CYS H . 17798 1 45 . 1 1 8 8 CYS HA H 1 5.506 0.01 . 1 . . . A 8 CYS HA . 17798 1 46 . 1 1 8 8 CYS HB2 H 1 2.524 0.01 . 2 . . . A 8 CYS HB2 . 17798 1 47 . 1 1 8 8 CYS HB3 H 1 2.874 0.01 . 2 . . . A 8 CYS HB3 . 17798 1 48 . 1 1 9 9 HIS H H 1 9.649 0.01 . 1 . . . A 9 HIS H . 17798 1 49 . 1 1 9 9 HIS HA H 1 4.793 0.01 . 1 . . . A 9 HIS HA . 17798 1 50 . 1 1 9 9 HIS HB2 H 1 3.000 0.01 . 2 . . . A 9 HIS HB2 . 17798 1 51 . 1 1 9 9 HIS HB3 H 1 3.317 0.01 . 2 . . . A 9 HIS HB3 . 17798 1 52 . 1 1 9 9 HIS HD2 H 1 7.107 0.01 . 1 . . . A 9 HIS HD2 . 17798 1 53 . 1 1 9 9 HIS HE1 H 1 8.644 0.01 . 1 . . . A 9 HIS HE1 . 17798 1 54 . 1 1 10 10 PHE H H 1 9.201 0.01 . 1 . . . A 10 PHE H . 17798 1 55 . 1 1 10 10 PHE HA H 1 4.534 0.01 . 1 . . . A 10 PHE HA . 17798 1 56 . 1 1 10 10 PHE HB2 H 1 3.024 0.01 . 2 . . . A 10 PHE HB2 . 17798 1 57 . 1 1 10 10 PHE HB3 H 1 3.129 0.01 . 2 . . . A 10 PHE HB3 . 17798 1 58 . 1 1 10 10 PHE HD1 H 1 7.299 0.01 . 3 . . . A 10 PHE HD1 . 17798 1 59 . 1 1 10 10 PHE HD2 H 1 7.299 0.01 . 3 . . . A 10 PHE HD2 . 17798 1 60 . 1 1 10 10 PHE HE1 H 1 7.449 0.01 . 3 . . . A 10 PHE HE1 . 17798 1 61 . 1 1 10 10 PHE HE2 H 1 7.449 0.01 . 3 . . . A 10 PHE HE2 . 17798 1 62 . 1 1 10 10 PHE HZ H 1 7.369 0.01 . 1 . . . A 10 PHE HZ . 17798 1 63 . 1 1 11 11 GLY H H 1 8.589 0.01 . 1 . . . A 11 GLY H . 17798 1 64 . 1 1 11 11 GLY HA2 H 1 3.441 0.01 . 2 . . . A 11 GLY HA2 . 17798 1 65 . 1 1 11 11 GLY HA3 H 1 3.991 0.01 . 2 . . . A 11 GLY HA3 . 17798 1 66 . 1 1 12 12 GLY H H 1 7.998 0.01 . 1 . . . A 12 GLY H . 17798 1 67 . 1 1 12 12 GLY HA2 H 1 3.964 0.01 . 2 . . . A 12 GLY HA2 . 17798 1 68 . 1 1 12 12 GLY HA3 H 1 3.964 0.01 . 2 . . . A 12 GLY HA3 . 17798 1 69 . 1 1 13 13 CYS H H 1 8.547 0.01 . 1 . . . A 13 CYS H . 17798 1 70 . 1 1 13 13 CYS HA H 1 4.832 0.01 . 1 . . . A 13 CYS HA . 17798 1 71 . 1 1 13 13 CYS HB2 H 1 2.542 0.01 . 2 . . . A 13 CYS HB2 . 17798 1 72 . 1 1 13 13 CYS HB3 H 1 2.542 0.01 . 2 . . . A 13 CYS HB3 . 17798 1 73 . 1 1 14 14 PRO HA H 1 4.433 0.01 . 1 . . . A 14 PRO HA . 17798 1 74 . 1 1 14 14 PRO HB2 H 1 1.743 0.01 . 2 . . . A 14 PRO HB2 . 17798 1 75 . 1 1 14 14 PRO HB3 H 1 2.296 0.01 . 2 . . . A 14 PRO HB3 . 17798 1 76 . 1 1 14 14 PRO HG2 H 1 1.561 0.01 . 2 . . . A 14 PRO HG2 . 17798 1 77 . 1 1 14 14 PRO HG3 H 1 1.561 0.01 . 2 . . . A 14 PRO HG3 . 17798 1 78 . 1 1 14 14 PRO HD2 H 1 2.876 0.01 . 2 . . . A 14 PRO HD2 . 17798 1 79 . 1 1 14 14 PRO HD3 H 1 3.123 0.01 . 2 . . . A 14 PRO HD3 . 17798 1 80 . 1 1 15 15 SER H H 1 8.345 0.01 . 1 . . . A 15 SER H . 17798 1 81 . 1 1 15 15 SER HA H 1 3.967 0.01 . 1 . . . A 15 SER HA . 17798 1 82 . 1 1 15 15 SER HB2 H 1 3.689 0.01 . 2 . . . A 15 SER HB2 . 17798 1 83 . 1 1 15 15 SER HB3 H 1 3.689 0.01 . 2 . . . A 15 SER HB3 . 17798 1 84 . 1 1 16 16 HIS H H 1 8.346 0.01 . 1 . . . A 16 HIS H . 17798 1 85 . 1 1 16 16 HIS HA H 1 4.305 0.01 . 1 . . . A 16 HIS HA . 17798 1 86 . 1 1 16 16 HIS HB2 H 1 3.271 0.01 . 2 . . . A 16 HIS HB2 . 17798 1 87 . 1 1 16 16 HIS HB3 H 1 3.480 0.01 . 2 . . . A 16 HIS HB3 . 17798 1 88 . 1 1 16 16 HIS HD2 H 1 7.097 0.01 . 1 . . . A 16 HIS HD2 . 17798 1 89 . 1 1 16 16 HIS HE1 H 1 8.496 0.01 . 1 . . . A 16 HIS HE1 . 17798 1 90 . 1 1 17 17 LEU H H 1 7.712 0.01 . 1 . . . A 17 LEU H . 17798 1 91 . 1 1 17 17 LEU HA H 1 4.536 0.01 . 1 . . . A 17 LEU HA . 17798 1 92 . 1 1 17 17 LEU HB2 H 1 1.142 0.01 . 2 . . . A 17 LEU HB2 . 17798 1 93 . 1 1 17 17 LEU HB3 H 1 1.331 0.01 . 2 . . . A 17 LEU HB3 . 17798 1 94 . 1 1 17 17 LEU HG H 1 0.990 0.01 . 1 . . . A 17 LEU HG . 17798 1 95 . 1 1 17 17 LEU HD11 H 1 0.353 0.01 . 2 . . . A 17 LEU HD11 . 17798 1 96 . 1 1 17 17 LEU HD12 H 1 0.353 0.01 . 2 . . . A 17 LEU HD12 . 17798 1 97 . 1 1 17 17 LEU HD13 H 1 0.353 0.01 . 2 . . . A 17 LEU HD13 . 17798 1 98 . 1 1 17 17 LEU HD21 H 1 0.102 0.01 . 2 . . . A 17 LEU HD21 . 17798 1 99 . 1 1 17 17 LEU HD22 H 1 0.102 0.01 . 2 . . . A 17 LEU HD22 . 17798 1 100 . 1 1 17 17 LEU HD23 H 1 0.102 0.01 . 2 . . . A 17 LEU HD23 . 17798 1 101 . 1 1 18 18 ILE H H 1 8.938 0.01 . 1 . . . A 18 ILE H . 17798 1 102 . 1 1 18 18 ILE HA H 1 4.386 0.01 . 1 . . . A 18 ILE HA . 17798 1 103 . 1 1 18 18 ILE HB H 1 1.689 0.01 . 1 . . . A 18 ILE HB . 17798 1 104 . 1 1 18 18 ILE HG12 H 1 0.993 0.01 . 2 . . . A 18 ILE HG12 . 17798 1 105 . 1 1 18 18 ILE HG13 H 1 1.375 0.01 . 2 . . . A 18 ILE HG13 . 17798 1 106 . 1 1 18 18 ILE HG21 H 1 0.808 0.01 . 1 . . . A 18 ILE HG21 . 17798 1 107 . 1 1 18 18 ILE HG22 H 1 0.808 0.01 . 1 . . . A 18 ILE HG22 . 17798 1 108 . 1 1 18 18 ILE HG23 H 1 0.808 0.01 . 1 . . . A 18 ILE HG23 . 17798 1 109 . 1 1 18 18 ILE HD11 H 1 0.750 0.01 . 1 . . . A 18 ILE HD11 . 17798 1 110 . 1 1 18 18 ILE HD12 H 1 0.750 0.01 . 1 . . . A 18 ILE HD12 . 17798 1 111 . 1 1 18 18 ILE HD13 H 1 0.750 0.01 . 1 . . . A 18 ILE HD13 . 17798 1 112 . 1 1 19 19 LYS H H 1 8.725 0.01 . 1 . . . A 19 LYS H . 17798 1 113 . 1 1 19 19 LYS HA H 1 4.804 0.01 . 1 . . . A 19 LYS HA . 17798 1 114 . 1 1 19 19 LYS HB2 H 1 1.685 0.01 . 2 . . . A 19 LYS HB2 . 17798 1 115 . 1 1 19 19 LYS HB3 H 1 1.919 0.01 . 2 . . . A 19 LYS HB3 . 17798 1 116 . 1 1 19 19 LYS HG2 H 1 1.377 0.01 . 2 . . . A 19 LYS HG2 . 17798 1 117 . 1 1 19 19 LYS HG3 H 1 1.377 0.01 . 2 . . . A 19 LYS HG3 . 17798 1 118 . 1 1 19 19 LYS HD2 H 1 1.547 0.01 . 2 . . . A 19 LYS HD2 . 17798 1 119 . 1 1 19 19 LYS HD3 H 1 1.547 0.01 . 2 . . . A 19 LYS HD3 . 17798 1 120 . 1 1 19 19 LYS HE2 H 1 2.918 0.01 . 2 . . . A 19 LYS HE2 . 17798 1 121 . 1 1 19 19 LYS HE3 H 1 2.918 0.01 . 2 . . . A 19 LYS HE3 . 17798 1 122 . 1 1 20 20 VAL H H 1 8.753 0.01 . 1 . . . A 20 VAL H . 17798 1 123 . 1 1 20 20 VAL HA H 1 4.580 0.01 . 1 . . . A 20 VAL HA . 17798 1 124 . 1 1 20 20 VAL HB H 1 2.359 0.01 . 1 . . . A 20 VAL HB . 17798 1 125 . 1 1 20 20 VAL HG11 H 1 0.574 0.01 . 2 . . . A 20 VAL HG11 . 17798 1 126 . 1 1 20 20 VAL HG12 H 1 0.574 0.01 . 2 . . . A 20 VAL HG12 . 17798 1 127 . 1 1 20 20 VAL HG13 H 1 0.574 0.01 . 2 . . . A 20 VAL HG13 . 17798 1 128 . 1 1 20 20 VAL HG21 H 1 0.868 0.01 . 2 . . . A 20 VAL HG21 . 17798 1 129 . 1 1 20 20 VAL HG22 H 1 0.868 0.01 . 2 . . . A 20 VAL HG22 . 17798 1 130 . 1 1 20 20 VAL HG23 H 1 0.868 0.01 . 2 . . . A 20 VAL HG23 . 17798 1 131 . 1 1 21 21 GLY H H 1 7.544 0.01 . 1 . . . A 21 GLY H . 17798 1 132 . 1 1 21 21 GLY HA2 H 1 4.052 0.01 . 2 . . . A 21 GLY HA2 . 17798 1 133 . 1 1 21 21 GLY HA3 H 1 4.344 0.01 . 2 . . . A 21 GLY HA3 . 17798 1 134 . 1 1 22 22 SER H H 1 8.936 0.01 . 1 . . . A 22 SER H . 17798 1 135 . 1 1 22 22 SER HA H 1 5.060 0.01 . 1 . . . A 22 SER HA . 17798 1 136 . 1 1 22 22 SER HB2 H 1 3.788 0.01 . 2 . . . A 22 SER HB2 . 17798 1 137 . 1 1 22 22 SER HB3 H 1 3.908 0.01 . 2 . . . A 22 SER HB3 . 17798 1 138 . 1 1 23 23 CYS H H 1 8.014 0.01 . 1 . . . A 23 CYS H . 17798 1 139 . 1 1 23 23 CYS HA H 1 4.868 0.01 . 1 . . . A 23 CYS HA . 17798 1 140 . 1 1 23 23 CYS HB2 H 1 3.182 0.01 . 2 . . . A 23 CYS HB2 . 17798 1 141 . 1 1 23 23 CYS HB3 H 1 3.182 0.01 . 2 . . . A 23 CYS HB3 . 17798 1 142 . 1 1 24 24 PHE H H 1 8.236 0.01 . 1 . . . A 24 PHE H . 17798 1 143 . 1 1 24 24 PHE HA H 1 4.273 0.01 . 1 . . . A 24 PHE HA . 17798 1 144 . 1 1 24 24 PHE HB2 H 1 2.988 0.01 . 2 . . . A 24 PHE HB2 . 17798 1 145 . 1 1 24 24 PHE HB3 H 1 3.085 0.01 . 2 . . . A 24 PHE HB3 . 17798 1 146 . 1 1 24 24 PHE HD1 H 1 7.212 0.01 . 3 . . . A 24 PHE HD1 . 17798 1 147 . 1 1 24 24 PHE HD2 H 1 7.212 0.01 . 3 . . . A 24 PHE HD2 . 17798 1 148 . 1 1 24 24 PHE HE1 H 1 7.360 0.01 . 3 . . . A 24 PHE HE1 . 17798 1 149 . 1 1 24 24 PHE HE2 H 1 7.360 0.01 . 3 . . . A 24 PHE HE2 . 17798 1 150 . 1 1 24 24 PHE HZ H 1 7.330 0.01 . 1 . . . A 24 PHE HZ . 17798 1 151 . 1 1 25 25 GLY H H 1 8.311 0.01 . 1 . . . A 25 GLY H . 17798 1 152 . 1 1 25 25 GLY HA2 H 1 3.395 0.01 . 2 . . . A 25 GLY HA2 . 17798 1 153 . 1 1 25 25 GLY HA3 H 1 3.755 0.01 . 2 . . . A 25 GLY HA3 . 17798 1 154 . 1 1 26 26 PHE H H 1 8.317 0.01 . 1 . . . A 26 PHE H . 17798 1 155 . 1 1 26 26 PHE HA H 1 4.463 0.01 . 1 . . . A 26 PHE HA . 17798 1 156 . 1 1 26 26 PHE HB2 H 1 3.215 0.01 . 2 . . . A 26 PHE HB2 . 17798 1 157 . 1 1 26 26 PHE HB3 H 1 3.344 0.01 . 2 . . . A 26 PHE HB3 . 17798 1 158 . 1 1 26 26 PHE HD1 H 1 7.230 0.01 . 3 . . . A 26 PHE HD1 . 17798 1 159 . 1 1 26 26 PHE HD2 H 1 7.230 0.01 . 3 . . . A 26 PHE HD2 . 17798 1 160 . 1 1 26 26 PHE HE1 H 1 7.357 0.01 . 3 . . . A 26 PHE HE1 . 17798 1 161 . 1 1 26 26 PHE HE2 H 1 7.357 0.01 . 3 . . . A 26 PHE HE2 . 17798 1 162 . 1 1 26 26 PHE HZ H 1 7.338 0.01 . 1 . . . A 26 PHE HZ . 17798 1 163 . 1 1 27 27 ARG H H 1 7.172 0.01 . 1 . . . A 27 ARG H . 17798 1 164 . 1 1 27 27 ARG HA H 1 4.731 0.01 . 1 . . . A 27 ARG HA . 17798 1 165 . 1 1 27 27 ARG HB2 H 1 1.517 0.01 . 2 . . . A 27 ARG HB2 . 17798 1 166 . 1 1 27 27 ARG HB3 H 1 1.517 0.01 . 2 . . . A 27 ARG HB3 . 17798 1 167 . 1 1 27 27 ARG HG2 H 1 1.132 0.01 . 2 . . . A 27 ARG HG2 . 17798 1 168 . 1 1 27 27 ARG HG3 H 1 1.623 0.01 . 2 . . . A 27 ARG HG3 . 17798 1 169 . 1 1 27 27 ARG HD2 H 1 2.778 0.01 . 2 . . . A 27 ARG HD2 . 17798 1 170 . 1 1 27 27 ARG HD3 H 1 2.778 0.01 . 2 . . . A 27 ARG HD3 . 17798 1 171 . 1 1 27 27 ARG HE H 1 6.985 0.01 . 1 . . . A 27 ARG HE . 17798 1 172 . 1 1 28 28 SER H H 1 9.075 0.01 . 1 . . . A 28 SER H . 17798 1 173 . 1 1 28 28 SER HA H 1 4.716 0.01 . 1 . . . A 28 SER HA . 17798 1 174 . 1 1 28 28 SER HB2 H 1 3.659 0.01 . 2 . . . A 28 SER HB2 . 17798 1 175 . 1 1 28 28 SER HB3 H 1 3.659 0.01 . 2 . . . A 28 SER HB3 . 17798 1 176 . 1 1 29 29 CYS H H 1 8.671 0.01 . 1 . . . A 29 CYS H . 17798 1 177 . 1 1 29 29 CYS HA H 1 4.819 0.01 . 1 . . . A 29 CYS HA . 17798 1 178 . 1 1 29 29 CYS HB2 H 1 2.405 0.01 . 2 . . . A 29 CYS HB2 . 17798 1 179 . 1 1 29 29 CYS HB3 H 1 2.471 0.01 . 2 . . . A 29 CYS HB3 . 17798 1 180 . 1 1 30 30 CYS H H 1 9.014 0.01 . 1 . . . A 30 CYS H . 17798 1 181 . 1 1 30 30 CYS HA H 1 5.522 0.01 . 1 . . . A 30 CYS HA . 17798 1 182 . 1 1 30 30 CYS HB2 H 1 2.637 0.01 . 2 . . . A 30 CYS HB2 . 17798 1 183 . 1 1 30 30 CYS HB3 H 1 2.637 0.01 . 2 . . . A 30 CYS HB3 . 17798 1 184 . 1 1 31 31 ALA H H 1 9.668 0.01 . 1 . . . A 31 ALA H . 17798 1 185 . 1 1 31 31 ALA HA H 1 4.824 0.01 . 1 . . . A 31 ALA HA . 17798 1 186 . 1 1 31 31 ALA HB1 H 1 1.390 0.01 . 1 . . . A 31 ALA HB1 . 17798 1 187 . 1 1 31 31 ALA HB2 H 1 1.390 0.01 . 1 . . . A 31 ALA HB2 . 17798 1 188 . 1 1 31 31 ALA HB3 H 1 1.390 0.01 . 1 . . . A 31 ALA HB3 . 17798 1 189 . 1 1 32 32 TRP H H 1 8.444 0.01 . 1 . . . A 32 TRP H . 17798 1 190 . 1 1 32 32 TRP HA H 1 4.675 0.01 . 1 . . . A 32 TRP HA . 17798 1 191 . 1 1 32 32 TRP HB2 H 1 2.588 0.01 . 2 . . . A 32 TRP HB2 . 17798 1 192 . 1 1 32 32 TRP HB3 H 1 2.647 0.01 . 2 . . . A 32 TRP HB3 . 17798 1 193 . 1 1 32 32 TRP HD1 H 1 7.205 0.01 . 1 . . . A 32 TRP HD1 . 17798 1 194 . 1 1 32 32 TRP HE1 H 1 10.149 0.01 . 1 . . . A 32 TRP HE1 . 17798 1 195 . 1 1 32 32 TRP HE3 H 1 7.545 0.01 . 1 . . . A 32 TRP HE3 . 17798 1 196 . 1 1 32 32 TRP HZ2 H 1 7.499 0.01 . 1 . . . A 32 TRP HZ2 . 17798 1 197 . 1 1 32 32 TRP HZ3 H 1 7.129 0.01 . 1 . . . A 32 TRP HZ3 . 17798 1 198 . 1 1 32 32 TRP HH2 H 1 7.220 0.01 . 1 . . . A 32 TRP HH2 . 17798 1 199 . 1 1 33 33 PRO HA H 1 4.255 0.01 . 1 . . . A 33 PRO HA . 17798 1 200 . 1 1 33 33 PRO HB2 H 1 2.158 0.01 . 2 . . . A 33 PRO HB2 . 17798 1 201 . 1 1 33 33 PRO HB3 H 1 2.158 0.01 . 2 . . . A 33 PRO HB3 . 17798 1 202 . 1 1 33 33 PRO HG2 H 1 1.892 0.01 . 2 . . . A 33 PRO HG2 . 17798 1 203 . 1 1 33 33 PRO HG3 H 1 1.892 0.01 . 2 . . . A 33 PRO HG3 . 17798 1 204 . 1 1 33 33 PRO HD2 H 1 3.380 0.01 . 2 . . . A 33 PRO HD2 . 17798 1 205 . 1 1 33 33 PRO HD3 H 1 3.380 0.01 . 2 . . . A 33 PRO HD3 . 17798 1 206 . 1 1 34 34 TRP H H 1 7.301 0.01 . 1 . . . A 34 TRP H . 17798 1 207 . 1 1 34 34 TRP HA H 1 4.732 0.01 . 1 . . . A 34 TRP HA . 17798 1 208 . 1 1 34 34 TRP HB2 H 1 3.321 0.01 . 2 . . . A 34 TRP HB2 . 17798 1 209 . 1 1 34 34 TRP HB3 H 1 3.321 0.01 . 2 . . . A 34 TRP HB3 . 17798 1 210 . 1 1 34 34 TRP HD1 H 1 7.166 0.01 . 1 . . . A 34 TRP HD1 . 17798 1 211 . 1 1 34 34 TRP HE1 H 1 10.151 0.01 . 1 . . . A 34 TRP HE1 . 17798 1 212 . 1 1 34 34 TRP HE3 H 1 7.625 0.01 . 1 . . . A 34 TRP HE3 . 17798 1 213 . 1 1 34 34 TRP HZ2 H 1 7.055 0.01 . 1 . . . A 34 TRP HZ2 . 17798 1 214 . 1 1 34 34 TRP HZ3 H 1 7.111 0.01 . 1 . . . A 34 TRP HZ3 . 17798 1 215 . 1 1 34 34 TRP HH2 H 1 7.161 0.01 . 1 . . . A 34 TRP HH2 . 17798 1 216 . 1 1 35 35 ASN H H 1 8.049 0.01 . 1 . . . A 35 ASN H . 17798 1 217 . 1 1 35 35 ASN HA H 1 4.789 0.01 . 1 . . . A 35 ASN HA . 17798 1 218 . 1 1 35 35 ASN HB2 H 1 2.586 0.01 . 2 . . . A 35 ASN HB2 . 17798 1 219 . 1 1 35 35 ASN HB3 H 1 2.725 0.01 . 2 . . . A 35 ASN HB3 . 17798 1 220 . 1 1 35 35 ASN HD21 H 1 7.614 0.01 . 2 . . . A 35 ASN HD21 . 17798 1 221 . 1 1 35 35 ASN HD22 H 1 6.924 0.01 . 2 . . . A 35 ASN HD22 . 17798 1 222 . 1 1 36 36 ALA H H 1 7.638 0.01 . 1 . . . A 36 ALA H . 17798 1 223 . 1 1 36 36 ALA HA H 1 4.095 0.01 . 1 . . . A 36 ALA HA . 17798 1 224 . 1 1 36 36 ALA HB1 H 1 1.302 0.01 . 1 . . . A 36 ALA HB1 . 17798 1 225 . 1 1 36 36 ALA HB2 H 1 1.302 0.01 . 1 . . . A 36 ALA HB2 . 17798 1 226 . 1 1 36 36 ALA HB3 H 1 1.302 0.01 . 1 . . . A 36 ALA HB3 . 17798 1 stop_ save_