data_16477 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16477 _Entry.Title ; Solution structure of the transmembrane proximal region of the hepatis C virus E1 glycoprotein. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-04 _Entry.Accession_date 2009-09-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Roberta Spadaccini . . . 16477 2 Gerardino D'Errico . . . 16477 3 Viviana D'Alessio . . . 16477 4 Eugenio Notomista . . . 16477 5 Alessia Bianchi . . . 16477 6 Marcello Merola . . . 16477 7 Delia Picone . . . 16477 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 . 'not applicable' 'not applicable' . 16477 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID glycoprotein . 16477 HCV . 16477 pretransmembrane . 16477 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16477 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 205 16477 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 . . 2010-03-18 2009-04-09 update BMRB 'complete entry citation' 16477 1 . . 2009-12-11 2009-04-09 original author 'original release' 16477 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KNU 'BMRB Entry Tracking System' 16477 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16477 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19891955 _Citation.Full_citation . _Citation.Title 'Structural characterization of the transmembrane proximal region of the hepatitis C virus E1 glycoprotein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1798 _Citation.Journal_issue 3 _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 344 _Citation.Page_last 353 _Citation.Year 2010 _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 Roberta Spadaccini . . . 16477 1 2 Gerardino Notomista . . . 16477 1 3 Viviana Bianchi . . . 16477 1 4 Eugenio Merola . . . 16477 1 5 Alessia Picone . . . 16477 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ESR 16477 1 glycoprotein 16477 1 HCV 16477 1 NMR 16477 1 pretransmembrane 16477 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16477 _Assembly.ID 1 _Assembly.Name 'e1 peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 e1 1 $e1 A . yes native no no . . . 16477 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_e1 _Entity.Sf_category entity _Entity.Sf_framecode e1 _Entity.Entry_ID 16477 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name e1_peptide _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 ; TGHRMAWDMMMNWSPTAALV VAQLLRIPQ ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3328.988 _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 PDB 2KNU . "Solution Structure Of The Transmembrane Proximal Region Of The Hepatis C Virus E1 Glycoprotein" . . . . . 100.00 29 100.00 100.00 4.58e-11 . . . . 16477 1 2 no DBJ BAC41283 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 488 100.00 100.00 8.40e-10 . . . . 16477 1 3 no DBJ BAC41284 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 488 100.00 100.00 7.92e-10 . . . . 16477 1 4 no DBJ BAN91312 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 195 100.00 100.00 6.14e-11 . . . . 16477 1 5 no EMBL CAA37292 . "unnamed protein product, partial [Hepatitis C virus]" . . . . . 100.00 309 100.00 100.00 1.99e-10 . . . . 16477 1 6 no EMBL CAD53863 . "polyprotein, partial [Hepatitis C virus]" . . . . . 51.72 88 100.00 100.00 7.04e+00 . . . . 16477 1 7 no EMBL CAD53864 . "polyprotein, partial [Hepatitis C virus]" . . . . . 51.72 88 100.00 100.00 6.83e+00 . . . . 16477 1 8 no EMBL CAD53866 . "polyprotein, partial [Hepatitis C virus]" . . . . . 51.72 88 100.00 100.00 6.97e+00 . . . . 16477 1 9 no EMBL CAD53867 . "polyprotein, partial [Hepatitis C virus]" . . . . . 51.72 88 100.00 100.00 7.78e+00 . . . . 16477 1 10 no GB AAA45563 . "envelope protein E1, partial [Hepatitis C virus]" . . . . . 100.00 192 100.00 100.00 9.20e-11 . . . . 16477 1 11 no GB AAB02127 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 778 100.00 100.00 1.09e-09 . . . . 16477 1 12 no GB AAB02128 . "largest ORF, partial [Hepatitis C virus]" . . . . . 100.00 778 100.00 100.00 1.15e-09 . . . . 16477 1 13 no GB AAB66324 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 7.98e-10 . . . . 16477 1 14 no GB AAB67036 . "polyprotein [Hepatitis C virus (isolate H77)]" . . . . . 100.00 3011 100.00 100.00 8.29e-10 . . . . 16477 1 15 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3011 100.00 100.00 7.98e-10 . . . . 16477 1 16 no REF NP_751920 . "E1 protein [Hepatitis C virus]" . . . . . 100.00 192 100.00 100.00 9.02e-11 . . . . 16477 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 . 16477 1 2 . GLY . 16477 1 3 . HIS . 16477 1 4 . ARG . 16477 1 5 . MET . 16477 1 6 . ALA . 16477 1 7 . TRP . 16477 1 8 . ASP . 16477 1 9 . MET . 16477 1 10 . MET . 16477 1 11 . MET . 16477 1 12 . ASN . 16477 1 13 . TRP . 16477 1 14 . SER . 16477 1 15 . PRO . 16477 1 16 . THR . 16477 1 17 . ALA . 16477 1 18 . ALA . 16477 1 19 . LEU . 16477 1 20 . VAL . 16477 1 21 . VAL . 16477 1 22 . ALA . 16477 1 23 . GLN . 16477 1 24 . LEU . 16477 1 25 . LEU . 16477 1 26 . ARG . 16477 1 27 . ILE . 16477 1 28 . PRO . 16477 1 29 . GLN . 16477 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 16477 1 . GLY 2 2 16477 1 . HIS 3 3 16477 1 . ARG 4 4 16477 1 . MET 5 5 16477 1 . ALA 6 6 16477 1 . TRP 7 7 16477 1 . ASP 8 8 16477 1 . MET 9 9 16477 1 . MET 10 10 16477 1 . MET 11 11 16477 1 . ASN 12 12 16477 1 . TRP 13 13 16477 1 . SER 14 14 16477 1 . PRO 15 15 16477 1 . THR 16 16 16477 1 . ALA 17 17 16477 1 . ALA 18 18 16477 1 . LEU 19 19 16477 1 . VAL 20 20 16477 1 . VAL 21 21 16477 1 . ALA 22 22 16477 1 . GLN 23 23 16477 1 . LEU 24 24 16477 1 . LEU 25 25 16477 1 . ARG 26 26 16477 1 . ILE 27 27 16477 1 . PRO 28 28 16477 1 . GLN 29 29 16477 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 16477 _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 $e1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16477 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 16477 _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 $e1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16477 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16477 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% hexafluoroisopropanol/20%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 e1 'natural abundance' . . 1 $e1 . . 1 . . mM . . . . 16477 1 2 D2O 'natural abundance' . . . . . . 20 . . % . . . . 16477 1 3 hexafluoroisopropanol 'natural abundance' . . . . . . 80 . . % . . . . 16477 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16477 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% hexafluoroisopropanol/20% H2O' _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 e1 'natural abundance' . . 1 $e1 . . 1 . . mM . . . . 16477 2 2 H2O 'natural abundance' . . . . . . 20 . . % . . . . 16477 2 3 hexafluoroisopropanol 'natural abundance' . . . . . . 80 . . % . . . . 16477 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 16477 _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 pH 4.5 . pH 16477 1 pressure 1 . atm 16477 1 temperature 300 . K 16477 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16477 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16477 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16477 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16477 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16477 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16477 _Software.ID 3 _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' . . 16477 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16477 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16477 _Software.ID 4 _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' . . 16477 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16477 4 'peak picking' 16477 4 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 16477 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16477 _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 DRX . 600 . . . 16477 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 16477 _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 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16477 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 16477 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16477 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 16477 _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 _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-1H TOCSY' . . . 16477 1 2 '2D 1H-1H COSY' . . . 16477 1 3 '2D 1H-1H NOESY' . . . 16477 1 4 '2D 1H-1H TOCSY' . . . 16477 1 5 '2D 1H-1H COSY' . . . 16477 1 6 '2D 1H-1H NOESY' . . . 16477 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 HB H 1 4.185 0.000 . 1 . . . . 1 Thr HB . 16477 1 2 . 1 1 1 1 THR HG21 H 1 1.316 0.000 . 1 . . . . 1 Thr HG21 . 16477 1 3 . 1 1 1 1 THR HG22 H 1 1.316 0.000 . 1 . . . . 1 Thr HG22 . 16477 1 4 . 1 1 1 1 THR HG23 H 1 1.316 0.000 . 1 . . . . 1 Thr HG23 . 16477 1 5 . 1 1 2 2 GLY H H 1 8.221 0.000 . 1 . . . . 2 Gly H . 16477 1 6 . 1 1 2 2 GLY HA2 H 1 3.885 0.000 . 2 . . . . 2 Gly HA2 . 16477 1 7 . 1 1 2 2 GLY HA3 H 1 3.980 0.000 . 2 . . . . 2 Gly HA3 . 16477 1 8 . 1 1 3 3 HIS H H 1 7.889 0.000 . 1 . . . . 3 His H . 16477 1 9 . 1 1 3 3 HIS HA H 1 4.671 0.000 . 1 . . . . 3 His HA . 16477 1 10 . 1 1 3 3 HIS HB2 H 1 3.092 0.000 . 2 . . . . 3 His HB2 . 16477 1 11 . 1 1 3 3 HIS HB3 H 1 3.274 0.000 . 2 . . . . 3 His HB3 . 16477 1 12 . 1 1 4 4 ARG H H 1 7.955 0.000 . 1 . . . . 4 Arg H . 16477 1 13 . 1 1 4 4 ARG HA H 1 4.295 0.000 . 1 . . . . 4 Arg HA . 16477 1 14 . 1 1 4 4 ARG HB2 H 1 1.763 0.000 . 2 . . . . 4 Arg HB2 . 16477 1 15 . 1 1 4 4 ARG HB3 H 1 1.854 0.000 . 2 . . . . 4 Arg HB3 . 16477 1 16 . 1 1 4 4 ARG HD2 H 1 3.113 0.000 . 1 . . . . 4 Arg HD2 . 16477 1 17 . 1 1 4 4 ARG HD3 H 1 3.113 0.000 . 1 . . . . 4 Arg HD3 . 16477 1 18 . 1 1 4 4 ARG HE H 1 6.904 0.000 . 1 . . . . 4 Arg HE . 16477 1 19 . 1 1 4 4 ARG HG2 H 1 1.642 0.000 . 1 . . . . 4 Arg HG2 . 16477 1 20 . 1 1 4 4 ARG HG3 H 1 1.642 0.000 . 1 . . . . 4 Arg HG3 . 16477 1 21 . 1 1 5 5 MET H H 1 7.900 0.000 . 1 . . . . 5 Met H . 16477 1 22 . 1 1 5 5 MET HA H 1 4.432 0.000 . 1 . . . . 5 Met HA . 16477 1 23 . 1 1 5 5 MET HB2 H 1 2.479 0.000 . 1 . . . . 5 Met HB2 . 16477 1 24 . 1 1 5 5 MET HB3 H 1 2.479 0.000 . 1 . . . . 5 Met HB3 . 16477 1 25 . 1 1 5 5 MET HG2 H 1 1.630 0.000 . 1 . . . . 5 Met HG2 . 16477 1 26 . 1 1 5 5 MET HG3 H 1 1.630 0.000 . 1 . . . . 5 Met HG3 . 16477 1 27 . 1 1 6 6 ALA H H 1 7.534 0.000 . 1 . . . . 6 Ala H . 16477 1 28 . 1 1 6 6 ALA HA H 1 4.131 0.000 . 1 . . . . 6 Ala HA . 16477 1 29 . 1 1 6 6 ALA HB1 H 1 1.377 0.000 . 1 . . . . 6 Ala HB1 . 16477 1 30 . 1 1 6 6 ALA HB2 H 1 1.377 0.000 . 1 . . . . 6 Ala HB2 . 16477 1 31 . 1 1 6 6 ALA HB3 H 1 1.377 0.000 . 1 . . . . 6 Ala HB3 . 16477 1 32 . 1 1 7 7 TRP H H 1 7.157 0.000 . 1 . . . . 7 Trp H . 16477 1 33 . 1 1 7 7 TRP HA H 1 4.526 0.000 . 1 . . . . 7 Trp HA . 16477 1 34 . 1 1 7 7 TRP HB2 H 1 3.310 0.000 . 1 . . . . 7 Trp HB2 . 16477 1 35 . 1 1 7 7 TRP HB3 H 1 3.310 0.000 . 1 . . . . 7 Trp HB3 . 16477 1 36 . 1 1 7 7 TRP HD1 H 1 7.111 0.000 . 1 . . . . 7 Trp HD1 . 16477 1 37 . 1 1 7 7 TRP HE1 H 1 9.147 0.000 . 1 . . . . 7 Trp HE1 . 16477 1 38 . 1 1 7 7 TRP HE3 H 1 7.558 0.000 . 1 . . . . 7 Trp HE3 . 16477 1 39 . 1 1 7 7 TRP HH2 H 1 7.205 0.000 . 1 . . . . 7 Trp HH2 . 16477 1 40 . 1 1 7 7 TRP HZ2 H 1 7.411 0.000 . 1 . . . . 7 Trp HZ2 . 16477 1 41 . 1 1 7 7 TRP HZ3 H 1 7.131 0.000 . 1 . . . . 7 Trp HZ3 . 16477 1 42 . 1 1 8 8 ASP H H 1 7.651 0.000 . 1 . . . . 8 Asp H . 16477 1 43 . 1 1 8 8 ASP HA H 1 4.514 0.000 . 1 . . . . 8 Asp HA . 16477 1 44 . 1 1 8 8 ASP HB2 H 1 2.709 0.000 . 2 . . . . 8 Asp HB2 . 16477 1 45 . 1 1 8 8 ASP HB3 H 1 2.791 0.000 . 2 . . . . 8 Asp HB3 . 16477 1 46 . 1 1 9 9 MET H H 1 7.768 0.000 . 1 . . . . 9 Met H . 16477 1 47 . 1 1 9 9 MET HA H 1 4.350 0.000 . 1 . . . . 9 Met HA . 16477 1 48 . 1 1 9 9 MET HB2 H 1 2.381 0.000 . 1 . . . . 9 Met HB2 . 16477 1 49 . 1 1 9 9 MET HB3 H 1 2.381 0.000 . 1 . . . . 9 Met HB3 . 16477 1 50 . 1 1 9 9 MET HG2 H 1 1.943 0.000 . 1 . . . . 9 Met HG2 . 16477 1 51 . 1 1 9 9 MET HG3 H 1 1.943 0.000 . 1 . . . . 9 Met HG3 . 16477 1 52 . 1 1 10 10 MET H H 1 7.728 0.000 . 1 . . . . 10 Met H . 16477 1 53 . 1 1 10 10 MET HA H 1 4.268 0.000 . 1 . . . . 10 Met HA . 16477 1 54 . 1 1 10 10 MET HB2 H 1 2.571 0.000 . 1 . . . . 10 Met HB2 . 16477 1 55 . 1 1 10 10 MET HB3 H 1 2.571 0.000 . 1 . . . . 10 Met HB3 . 16477 1 56 . 1 1 10 10 MET HG2 H 1 2.107 0.000 . 1 . . . . 10 Met HG2 . 16477 1 57 . 1 1 10 10 MET HG3 H 1 2.107 0.000 . 1 . . . . 10 Met HG3 . 16477 1 58 . 1 1 11 11 MET H H 1 7.856 0.000 . 1 . . . . 11 Met H . 16477 1 59 . 1 1 11 11 MET HA H 1 4.295 0.000 . 1 . . . . 11 Met HA . 16477 1 60 . 1 1 11 11 MET HB2 H 1 2.080 0.000 . 1 . . . . 11 Met HB2 . 16477 1 61 . 1 1 11 11 MET HB3 H 1 2.080 0.000 . 1 . . . . 11 Met HB3 . 16477 1 62 . 1 1 11 11 MET HG2 H 1 2.490 0.000 . 2 . . . . 11 Met HG2 . 16477 1 63 . 1 1 11 11 MET HG3 H 1 2.600 0.000 . 2 . . . . 11 Met HG3 . 16477 1 64 . 1 1 12 12 ASN H H 1 7.757 0.000 . 1 . . . . 12 Asn H . 16477 1 65 . 1 1 12 12 ASN HA H 1 4.695 0.000 . 1 . . . . 12 Asn HA . 16477 1 66 . 1 1 12 12 ASN HB2 H 1 2.736 0.000 . 1 . . . . 12 Asn HB2 . 16477 1 67 . 1 1 12 12 ASN HB3 H 1 2.736 0.000 . 1 . . . . 12 Asn HB3 . 16477 1 68 . 1 1 12 12 ASN HD21 H 1 6.962 0.000 . 1 . . . . 12 Asn HD21 . 16477 1 69 . 1 1 12 12 ASN HD22 H 1 6.231 0.000 . 1 . . . . 12 Asn HD22 . 16477 1 70 . 1 1 13 13 TRP H H 1 7.729 0.000 . 1 . . . . 13 Trp H . 16477 1 71 . 1 1 13 13 TRP HA H 1 4.514 0.000 . 1 . . . . 13 Trp HA . 16477 1 72 . 1 1 13 13 TRP HB2 H 1 3.283 0.000 . 1 . . . . 13 Trp HB2 . 16477 1 73 . 1 1 13 13 TRP HB3 H 1 3.283 0.000 . 1 . . . . 13 Trp HB3 . 16477 1 74 . 1 1 13 13 TRP HD1 H 1 7.166 0.000 . 1 . . . . 13 Trp HD1 . 16477 1 75 . 1 1 13 13 TRP HE1 H 1 8.988 0.000 . 1 . . . . 13 Trp HE1 . 16477 1 76 . 1 1 13 13 TRP HE3 H 1 7.513 0.000 . 1 . . . . 13 Trp HE3 . 16477 1 77 . 1 1 13 13 TRP HH2 H 1 7.156 0.000 . 1 . . . . 13 Trp HH2 . 16477 1 78 . 1 1 13 13 TRP HZ2 H 1 7.371 0.000 . 1 . . . . 13 Trp HZ2 . 16477 1 79 . 1 1 13 13 TRP HZ3 H 1 7.079 0.000 . 1 . . . . 13 Trp HZ3 . 16477 1 80 . 1 1 14 14 SER H H 1 6.898 0.000 . 1 . . . . 14 Ser H . 16477 1 81 . 1 1 14 14 SER HA H 1 4.541 0.000 . 1 . . . . 14 Ser HA . 16477 1 82 . 1 1 14 14 SER HB2 H 1 3.748 0.000 . 2 . . . . 14 Ser HB2 . 16477 1 83 . 1 1 14 14 SER HB3 H 1 3.912 0.000 . 2 . . . . 14 Ser HB3 . 16477 1 84 . 1 1 15 15 PRO HA H 1 4.218 0.000 . 1 . . . . 15 Pro HA . 16477 1 85 . 1 1 15 15 PRO HB2 H 1 2.331 0.000 . 1 . . . . 15 Pro HB2 . 16477 1 86 . 1 1 15 15 PRO HB3 H 1 2.331 0.000 . 1 . . . . 15 Pro HB3 . 16477 1 87 . 1 1 15 15 PRO HD2 H 1 3.551 0.000 . 2 . . . . 15 Pro HD2 . 16477 1 88 . 1 1 15 15 PRO HD3 H 1 3.659 0.000 . 2 . . . . 15 Pro HD3 . 16477 1 89 . 1 1 15 15 PRO HG2 H 1 1.975 0.000 . 2 . . . . 15 Pro HG2 . 16477 1 90 . 1 1 15 15 PRO HG3 H 1 2.065 0.000 . 2 . . . . 15 Pro HG3 . 16477 1 91 . 1 1 16 16 THR H H 1 7.284 0.000 . 1 . . . . 16 Thr H . 16477 1 92 . 1 1 16 16 THR HA H 1 4.022 0.000 . 1 . . . . 16 Thr HA . 16477 1 93 . 1 1 16 16 THR HB H 1 4.212 0.000 . 1 . . . . 16 Thr HB . 16477 1 94 . 1 1 16 16 THR HG21 H 1 1.205 0.000 . 1 . . . . 16 Thr HG21 . 16477 1 95 . 1 1 16 16 THR HG22 H 1 1.205 0.000 . 1 . . . . 16 Thr HG22 . 16477 1 96 . 1 1 16 16 THR HG23 H 1 1.205 0.000 . 1 . . . . 16 Thr HG23 . 16477 1 97 . 1 1 17 17 ALA H H 1 7.510 0.000 . 1 . . . . 17 Ala H . 16477 1 98 . 1 1 17 17 ALA HA H 1 4.008 0.000 . 1 . . . . 17 Ala HA . 16477 1 99 . 1 1 17 17 ALA HB1 H 1 1.370 0.000 . 1 . . . . 17 Ala HB1 . 16477 1 100 . 1 1 17 17 ALA HB2 H 1 1.370 0.000 . 1 . . . . 17 Ala HB2 . 16477 1 101 . 1 1 17 17 ALA HB3 H 1 1.370 0.000 . 1 . . . . 17 Ala HB3 . 16477 1 102 . 1 1 18 18 ALA H H 1 7.415 0.000 . 1 . . . . 18 Ala H . 16477 1 103 . 1 1 18 18 ALA HA H 1 4.027 0.000 . 1 . . . . 18 Ala HA . 16477 1 104 . 1 1 18 18 ALA HB1 H 1 1.478 0.000 . 1 . . . . 18 Ala HB1 . 16477 1 105 . 1 1 18 18 ALA HB2 H 1 1.478 0.000 . 1 . . . . 18 Ala HB2 . 16477 1 106 . 1 1 18 18 ALA HB3 H 1 1.478 0.000 . 1 . . . . 18 Ala HB3 . 16477 1 107 . 1 1 19 19 LEU H H 1 7.432 0.000 . 1 . . . . 19 Leu H . 16477 1 108 . 1 1 19 19 LEU HA H 1 4.159 0.000 . 1 . . . . 19 Leu HA . 16477 1 109 . 1 1 19 19 LEU HB2 H 1 1.889 0.000 . 1 . . . . 19 Leu HB2 . 16477 1 110 . 1 1 19 19 LEU HB3 H 1 1.889 0.000 . 1 . . . . 19 Leu HB3 . 16477 1 111 . 1 1 19 19 LEU HD11 H 1 0.911 0.000 . 2 . . . . 19 Leu HD11 . 16477 1 112 . 1 1 19 19 LEU HD12 H 1 0.911 0.000 . 2 . . . . 19 Leu HD12 . 16477 1 113 . 1 1 19 19 LEU HD13 H 1 0.911 0.000 . 2 . . . . 19 Leu HD13 . 16477 1 114 . 1 1 19 19 LEU HD21 H 1 0.851 0.000 . 2 . . . . 19 Leu HD21 . 16477 1 115 . 1 1 19 19 LEU HD22 H 1 0.851 0.000 . 2 . . . . 19 Leu HD22 . 16477 1 116 . 1 1 19 19 LEU HD23 H 1 0.851 0.000 . 2 . . . . 19 Leu HD23 . 16477 1 117 . 1 1 19 19 LEU HG H 1 1.588 0.000 . 1 . . . . 19 Leu HG . 16477 1 118 . 1 1 20 20 VAL H H 1 7.599 0.000 . 1 . . . . 20 Val H . 16477 1 119 . 1 1 20 20 VAL HA H 1 3.666 0.000 . 1 . . . . 20 Val HA . 16477 1 120 . 1 1 20 20 VAL HB H 1 2.217 0.000 . 1 . . . . 20 Val HB . 16477 1 121 . 1 1 20 20 VAL HG11 H 1 0.931 0.000 . 2 . . . . 20 Val HG11 . 16477 1 122 . 1 1 20 20 VAL HG12 H 1 0.931 0.000 . 2 . . . . 20 Val HG12 . 16477 1 123 . 1 1 20 20 VAL HG13 H 1 0.931 0.000 . 2 . . . . 20 Val HG13 . 16477 1 124 . 1 1 20 20 VAL HG21 H 1 0.986 0.000 . 2 . . . . 20 Val HG21 . 16477 1 125 . 1 1 20 20 VAL HG22 H 1 0.986 0.000 . 2 . . . . 20 Val HG22 . 16477 1 126 . 1 1 20 20 VAL HG23 H 1 0.986 0.000 . 2 . . . . 20 Val HG23 . 16477 1 127 . 1 1 21 21 VAL H H 1 8.112 0.000 . 1 . . . . 21 Val H . 16477 1 128 . 1 1 21 21 VAL HA H 1 3.557 0.000 . 1 . . . . 21 Val HA . 16477 1 129 . 1 1 21 21 VAL HB H 1 2.080 0.000 . 1 . . . . 21 Val HB . 16477 1 130 . 1 1 21 21 VAL HG11 H 1 0.951 0.000 . 2 . . . . 21 Val HG11 . 16477 1 131 . 1 1 21 21 VAL HG12 H 1 0.951 0.000 . 2 . . . . 21 Val HG12 . 16477 1 132 . 1 1 21 21 VAL HG13 H 1 0.951 0.000 . 2 . . . . 21 Val HG13 . 16477 1 133 . 1 1 21 21 VAL HG21 H 1 1.051 0.000 . 2 . . . . 21 Val HG21 . 16477 1 134 . 1 1 21 21 VAL HG22 H 1 1.051 0.000 . 2 . . . . 21 Val HG22 . 16477 1 135 . 1 1 21 21 VAL HG23 H 1 1.051 0.000 . 2 . . . . 21 Val HG23 . 16477 1 136 . 1 1 22 22 ALA H H 1 7.830 0.000 . 1 . . . . 22 Ala H . 16477 1 137 . 1 1 22 22 ALA HA H 1 4.013 0.000 . 1 . . . . 22 Ala HA . 16477 1 138 . 1 1 22 22 ALA HB1 H 1 1.520 0.000 . 1 . . . . 22 Ala HB1 . 16477 1 139 . 1 1 22 22 ALA HB2 H 1 1.520 0.000 . 1 . . . . 22 Ala HB2 . 16477 1 140 . 1 1 22 22 ALA HB3 H 1 1.520 0.000 . 1 . . . . 22 Ala HB3 . 16477 1 141 . 1 1 23 23 GLN H H 1 7.585 0.000 . 1 . . . . 23 Gln H . 16477 1 142 . 1 1 23 23 GLN HA H 1 4.131 0.000 . 1 . . . . 23 Gln HA . 16477 1 143 . 1 1 23 23 GLN HB2 H 1 2.326 0.000 . 1 . . . . 23 Gln HB2 . 16477 1 144 . 1 1 23 23 GLN HB3 H 1 2.326 0.000 . 1 . . . . 23 Gln HB3 . 16477 1 145 . 1 1 23 23 GLN HE21 H 1 7.022 0.000 . 1 . . . . 23 Gln HE21 . 16477 1 146 . 1 1 23 23 GLN HE22 H 1 6.056 0.000 . 1 . . . . 23 Gln HE22 . 16477 1 147 . 1 1 23 23 GLN HG2 H 1 2.408 0.000 . 2 . . . . 23 Gln HG2 . 16477 1 148 . 1 1 23 23 GLN HG3 H 1 2.600 0.000 . 2 . . . . 23 Gln HG3 . 16477 1 149 . 1 1 24 24 LEU H H 1 8.312 0.000 . 1 . . . . 24 Leu H . 16477 1 150 . 1 1 24 24 LEU HA H 1 4.159 0.000 . 1 . . . . 24 Leu HA . 16477 1 151 . 1 1 24 24 LEU HB2 H 1 1.533 0.000 . 2 . . . . 24 Leu HB2 . 16477 1 152 . 1 1 24 24 LEU HB3 H 1 1.946 0.000 . 2 . . . . 24 Leu HB3 . 16477 1 153 . 1 1 24 24 LEU HD11 H 1 0.839 0.000 . 1 . . . . 24 Leu HD11 . 16477 1 154 . 1 1 24 24 LEU HD12 H 1 0.839 0.000 . 1 . . . . 24 Leu HD12 . 16477 1 155 . 1 1 24 24 LEU HD13 H 1 0.839 0.000 . 1 . . . . 24 Leu HD13 . 16477 1 156 . 1 1 24 24 LEU HD21 H 1 0.839 0.000 . 1 . . . . 24 Leu HD21 . 16477 1 157 . 1 1 24 24 LEU HD22 H 1 0.839 0.000 . 1 . . . . 24 Leu HD22 . 16477 1 158 . 1 1 24 24 LEU HD23 H 1 0.839 0.000 . 1 . . . . 24 Leu HD23 . 16477 1 159 . 1 1 24 24 LEU HG H 1 1.856 0.000 . 1 . . . . 24 Leu HG . 16477 1 160 . 1 1 25 25 LEU H H 1 8.178 0.000 . 1 . . . . 25 Leu H . 16477 1 161 . 1 1 25 25 LEU HA H 1 4.213 0.000 . 1 . . . . 25 Leu HA . 16477 1 162 . 1 1 25 25 LEU HB2 H 1 1.779 0.000 . 1 . . . . 25 Leu HB2 . 16477 1 163 . 1 1 25 25 LEU HB3 H 1 1.779 0.000 . 1 . . . . 25 Leu HB3 . 16477 1 164 . 1 1 25 25 LEU HD11 H 1 0.839 0.000 . 1 . . . . 25 Leu HD11 . 16477 1 165 . 1 1 25 25 LEU HD12 H 1 0.839 0.000 . 1 . . . . 25 Leu HD12 . 16477 1 166 . 1 1 25 25 LEU HD13 H 1 0.839 0.000 . 1 . . . . 25 Leu HD13 . 16477 1 167 . 1 1 25 25 LEU HD21 H 1 0.839 0.000 . 1 . . . . 25 Leu HD21 . 16477 1 168 . 1 1 25 25 LEU HD22 H 1 0.839 0.000 . 1 . . . . 25 Leu HD22 . 16477 1 169 . 1 1 25 25 LEU HD23 H 1 0.839 0.000 . 1 . . . . 25 Leu HD23 . 16477 1 170 . 1 1 25 25 LEU HG H 1 1.560 0.000 . 1 . . . . 25 Leu HG . 16477 1 171 . 1 1 26 26 ARG H H 1 7.453 0.000 . 1 . . . . 26 Arg H . 16477 1 172 . 1 1 26 26 ARG HA H 1 4.159 0.000 . 1 . . . . 26 Arg HA . 16477 1 173 . 1 1 26 26 ARG HB2 H 1 1.946 0.000 . 1 . . . . 26 Arg HB2 . 16477 1 174 . 1 1 26 26 ARG HB3 H 1 1.946 0.000 . 1 . . . . 26 Arg HB3 . 16477 1 175 . 1 1 26 26 ARG HD2 H 1 3.201 0.000 . 1 . . . . 26 Arg HD2 . 16477 1 176 . 1 1 26 26 ARG HD3 H 1 3.201 0.000 . 1 . . . . 26 Arg HD3 . 16477 1 177 . 1 1 26 26 ARG HE H 1 6.884 0.000 . 1 . . . . 26 Arg HE . 16477 1 178 . 1 1 26 26 ARG HG2 H 1 1.672 0.000 . 2 . . . . 26 Arg HG2 . 16477 1 179 . 1 1 26 26 ARG HG3 H 1 1.756 0.000 . 2 . . . . 26 Arg HG3 . 16477 1 180 . 1 1 27 27 ILE H H 1 7.527 0.000 . 1 . . . . 27 Ile H . 16477 1 181 . 1 1 27 27 ILE HA H 1 4.350 0.000 . 1 . . . . 27 Ile HA . 16477 1 182 . 1 1 27 27 ILE HB H 1 1.916 0.000 . 1 . . . . 27 Ile HB . 16477 1 183 . 1 1 27 27 ILE HD11 H 1 0.885 0.000 . 1 . . . . 27 Ile HD11 . 16477 1 184 . 1 1 27 27 ILE HD12 H 1 0.885 0.000 . 1 . . . . 27 Ile HD12 . 16477 1 185 . 1 1 27 27 ILE HD13 H 1 0.885 0.000 . 1 . . . . 27 Ile HD13 . 16477 1 186 . 1 1 27 27 ILE HG12 H 1 1.175 0.000 . 1 . . . . 27 Ile HG12 . 16477 1 187 . 1 1 27 27 ILE HG13 H 1 1.175 0.000 . 1 . . . . 27 Ile HG13 . 16477 1 188 . 1 1 27 27 ILE HG21 H 1 0.977 0.000 . 1 . . . . 27 Ile HG21 . 16477 1 189 . 1 1 27 27 ILE HG22 H 1 0.977 0.000 . 1 . . . . 27 Ile HG22 . 16477 1 190 . 1 1 27 27 ILE HG23 H 1 0.977 0.000 . 1 . . . . 27 Ile HG23 . 16477 1 191 . 1 1 28 28 PRO HA H 1 4.388 0.000 . 1 . . . . 28 Pro HA . 16477 1 192 . 1 1 28 28 PRO HB2 H 1 2.194 0.000 . 1 . . . . 28 Pro HB2 . 16477 1 193 . 1 1 28 28 PRO HB3 H 1 2.194 0.000 . 1 . . . . 28 Pro HB3 . 16477 1 194 . 1 1 28 28 PRO HD2 H 1 3.640 0.000 . 2 . . . . 28 Pro HD2 . 16477 1 195 . 1 1 28 28 PRO HD3 H 1 3.949 0.000 . 2 . . . . 28 Pro HD3 . 16477 1 196 . 1 1 28 28 PRO HG2 H 1 1.975 0.000 . 2 . . . . 28 Pro HG2 . 16477 1 197 . 1 1 28 28 PRO HG3 H 1 2.056 0.000 . 2 . . . . 28 Pro HG3 . 16477 1 198 . 1 1 29 29 GLN H H 1 7.486 0.000 . 1 . . . . 29 Gln H . 16477 1 199 . 1 1 29 29 GLN HA H 1 4.405 0.000 . 1 . . . . 29 Gln HA . 16477 1 200 . 1 1 29 29 GLN HB2 H 1 1.956 0.000 . 2 . . . . 29 Gln HB2 . 16477 1 201 . 1 1 29 29 GLN HB3 H 1 2.217 0.000 . 2 . . . . 29 Gln HB3 . 16477 1 202 . 1 1 29 29 GLN HE21 H 1 7.094 0.000 . 1 . . . . 29 Gln HE21 . 16477 1 203 . 1 1 29 29 GLN HE22 H 1 6.071 0.000 . 1 . . . . 29 Gln HE22 . 16477 1 204 . 1 1 29 29 GLN HG2 H 1 2.381 0.000 . 1 . . . . 29 Gln HG2 . 16477 1 205 . 1 1 29 29 GLN HG3 H 1 2.381 0.000 . 1 . . . . 29 Gln HG3 . 16477 1 stop_ save_