data_17003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17003 _Entry.Title ; Vpr(1-20) Vpr(21-40) Vpr(25-40) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-16 _Entry.Accession_date 2010-06-16 _Entry.Last_release_date 2010-10-14 _Entry.Original_release_date 2010-10-14 _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 'N-terminal peptides of the HIV-1 Viral protein R Vpr' _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 Torgils Fossen . . . 17003 2 Sara Solbak . . . 17003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 316 17003 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 . . 2010-10-14 2010-06-16 original author . 17003 stop_ save_ ############### # Citations # ############### save_Citation1 _Citation.Sf_category citations _Citation.Sf_framecode Citation1 _Citation.Entry_ID 17003 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20920334 _Citation.Full_citation . _Citation.Title 'The intriguing Cyclophilin A-HIV-1 Vpr interaction: prolyl cis/trans isomerisation catalysis and specific binding.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Struct. Biol.' _Citation.Journal_name_full 'BMC structural biology' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 31 _Citation.Page_last 31 _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 Sara Solbak . M. . 17003 1 2 Tove Reksten . R. . 17003 1 3 Victor Wray . . . 17003 1 4 Karsten Bruns . . . 17003 1 5 Ole Horvli . . . 17003 1 6 Arnt Raae . J. . 17003 1 7 Petra Henklein . . . 17003 1 8 Peter Henklein . . . 17003 1 9 Rene Roder . . . 17003 1 10 David Mitzner . . . 17003 1 11 Ulrich Schubert . . . 17003 1 12 Torgils Fossen . . . 17003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17003 _Assembly.ID 1 _Assembly.Name 'N-terminal Vpr peptides' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Vpr(1-40) 1 $N-terminal_Vpr_peptides A . yes native no no . . . 17003 1 2 Vpr(25-40) 1 $N-terminal_Vpr_peptides B . yes native no no . . . 17003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-terminal_Vpr_peptides _Entity.Sf_category entity _Entity.Sf_framecode N-terminal_Vpr_peptides _Entity.Entry_ID 17003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N-terminal_Vpr_peptides _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 ; MEQAPEDQGPQREPYNEWTL ELLEELKSEAVRHFPRIWLH ; _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 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ; Vpr(1-20) Vpr(21-40) Vpr(25-40) ; _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 2015-11-25 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 DBJ BAA93966 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 1.69e-19 . . . . 17003 1 2 no DBJ BAA93967 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 1.97e-19 . . . . 17003 1 3 no DBJ BAA93972 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 2.78e-19 . . . . 17003 1 4 no DBJ BAA93973 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 2.49e-19 . . . . 17003 1 5 no DBJ BAA93975 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 2.99e-19 . . . . 17003 1 6 no EMBL CAA06949 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 4.65e-19 . . . . 17003 1 7 no EMBL CAA92863 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 97.50 1.45e-18 . . . . 17003 1 8 no EMBL CAA92864 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 100.00 100.00 1.20e-19 . . . . 17003 1 9 no EMBL CAA92870 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 4.13e-19 . . . . 17003 1 10 no EMBL CAA92871 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 97.50 1.50e-18 . . . . 17003 1 11 no GB AAA21763 . "vpr [Human immunodeficiency virus 1]" . . . . . 100.00 96 100.00 100.00 1.25e-19 . . . . 17003 1 12 no GB AAA44871 . "vpR protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 100.00 100.00 1.08e-19 . . . . 17003 1 13 no GB AAA44983 . "vpr polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 3.44e-19 . . . . 17003 1 14 no GB AAA44990 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 100.00 100.00 1.15e-19 . . . . 17003 1 15 no GB AAA45055 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.50 100.00 3.55e-19 . . . . 17003 1 16 no SP P05954 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 97.50 100.00 3.55e-19 . . . . 17003 1 17 no SP P12519 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 100.00 100.00 1.15e-19 . . . . 17003 1 18 no SP P12520 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 100.00 100.00 1.15e-19 . . . . 17003 1 19 no SP P19555 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 97.50 100.00 4.60e-19 . . . . 17003 1 20 no SP P20883 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 97.50 100.00 3.79e-19 . . . . 17003 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 . MET . 17003 1 2 . GLU . 17003 1 3 . GLN . 17003 1 4 . ALA . 17003 1 5 . PRO . 17003 1 6 . GLU . 17003 1 7 . ASP . 17003 1 8 . GLN . 17003 1 9 . GLY . 17003 1 10 . PRO . 17003 1 11 . GLN . 17003 1 12 . ARG . 17003 1 13 . GLU . 17003 1 14 . PRO . 17003 1 15 . TYR . 17003 1 16 . ASN . 17003 1 17 . GLU . 17003 1 18 . TRP . 17003 1 19 . THR . 17003 1 20 . LEU . 17003 1 21 . GLU . 17003 1 22 . LEU . 17003 1 23 . LEU . 17003 1 24 . GLU . 17003 1 25 . GLU . 17003 1 26 . LEU . 17003 1 27 . LYS . 17003 1 28 . SER . 17003 1 29 . GLU . 17003 1 30 . ALA . 17003 1 31 . VAL . 17003 1 32 . ARG . 17003 1 33 . HIS . 17003 1 34 . PHE . 17003 1 35 . PRO . 17003 1 36 . ARG . 17003 1 37 . ILE . 17003 1 38 . TRP . 17003 1 39 . LEU . 17003 1 40 . HIS . 17003 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17003 1 . GLU 2 2 17003 1 . GLN 3 3 17003 1 . ALA 4 4 17003 1 . PRO 5 5 17003 1 . GLU 6 6 17003 1 . ASP 7 7 17003 1 . GLN 8 8 17003 1 . GLY 9 9 17003 1 . PRO 10 10 17003 1 . GLN 11 11 17003 1 . ARG 12 12 17003 1 . GLU 13 13 17003 1 . PRO 14 14 17003 1 . TYR 15 15 17003 1 . ASN 16 16 17003 1 . GLU 17 17 17003 1 . TRP 18 18 17003 1 . THR 19 19 17003 1 . LEU 20 20 17003 1 . GLU 21 21 17003 1 . LEU 22 22 17003 1 . LEU 23 23 17003 1 . GLU 24 24 17003 1 . GLU 25 25 17003 1 . LEU 26 26 17003 1 . LYS 27 27 17003 1 . SER 28 28 17003 1 . GLU 29 29 17003 1 . ALA 30 30 17003 1 . VAL 31 31 17003 1 . ARG 32 32 17003 1 . HIS 33 33 17003 1 . PHE 34 34 17003 1 . PRO 35 35 17003 1 . ARG 36 36 17003 1 . ILE 37 37 17003 1 . TRP 38 38 17003 1 . LEU 39 39 17003 1 . HIS 40 40 17003 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 17003 _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 $N-terminal_Vpr_peptides . 11676 virus . HIV-1 HIV-1 . 00.061.1.06.009. virus . Lentivirus HIV NL4-3 . . . . . . . . . . . . . . . . . . . . 17003 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 17003 _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 $N-terminal_Vpr_peptides . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17003 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17003 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% aqueous phosphate buffer/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 'N-terminal Vpr peptides' 'natural abundance' . . 1 $N-terminal_Vpr_peptides . . . 1 2 mM . . . . 17003 1 2 'Aqueous Phosphate Buffer' 'natural abundance' . . . . . . 90 . . % . . . . 17003 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17003 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17003 _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' 0.050 . M 17003 1 pH 7 . pH 17003 1 pressure 1 . atm 17003 1 temperature 300 . K 17003 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17003 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17003 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17003 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 17003 _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 17003 _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 . . . 17003 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 17003 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17003 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17003 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17003 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 17003 _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 0.00 internal direct 1.000000000 . . . . . . . . . 17003 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 17003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 17003 1 2 '2D 1H-1H NOESY' . . . 17003 1 3 '2D 1H-1H ROESY' . . . 17003 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 MET HA H 1 4.43 . . 1 . . . . 1 MET HA . 17003 1 2 . 1 1 2 2 GLU H H 1 8.56 . . 1 . . . . 2 GLU H . 17003 1 3 . 1 1 2 2 GLU HA H 1 4.26 . . 1 . . . . 2 GLU HA . 17003 1 4 . 1 1 2 2 GLU HB2 H 1 2.05 . . . . . . . 2 GLU HB2 . 17003 1 5 . 1 1 2 2 GLU HB3 H 1 1.96 . . . . . . . 2 GLU HB3 . 17003 1 6 . 1 1 2 2 GLU HG2 H 1 2.27 . . . . . . . 2 GLU HG2 . 17003 1 7 . 1 1 3 3 GLN H H 1 8.51 . . 1 . . . . 3 GLN H . 17003 1 8 . 1 1 3 3 GLN HA H 1 4.34 . . 1 . . . . 3 GLN HA . 17003 1 9 . 1 1 3 3 GLN HB2 H 1 2.09 . . . . . . . 3 GLN HB2 . 17003 1 10 . 1 1 3 3 GLN HB3 H 1 1.97 . . . . . . . 3 GLN HB3 . 17003 1 11 . 1 1 3 3 GLN HE21 H 1 7.57 . . . . . . . 3 GLN HE21 . 17003 1 12 . 1 1 3 3 GLN HE22 H 1 6.82 . . . . . . . 3 GLN HE22 . 17003 1 13 . 1 1 3 3 GLN HG2 H 1 2.37 . . . . . . . 3 GLN HG2 . 17003 1 14 . 1 1 4 4 ALA H H 1 8.52 . . 1 . . . . 4 ALA H . 17003 1 15 . 1 1 4 4 ALA HA H 1 4.61 . . 1 . . . . 4 ALA HA . 17003 1 16 . 1 1 4 4 ALA HB1 H 1 1.39 . . 1 . . . . 4 ALA MB . 17003 1 17 . 1 1 4 4 ALA HB2 H 1 1.39 . . 1 . . . . 4 ALA MB . 17003 1 18 . 1 1 4 4 ALA HB3 H 1 1.39 . . 1 . . . . 4 ALA MB . 17003 1 19 . 1 1 5 5 PRO HA H 1 4.41 . . 1 . . . . 5 PRO HA . 17003 1 20 . 1 1 5 5 PRO HB2 H 1 2.33 . . . . . . . 5 PRO HB2 . 17003 1 21 . 1 1 5 5 PRO HD2 H 1 3.82 . . . . . . . 5 PRO HD2 . 17003 1 22 . 1 1 5 5 PRO HD3 H 1 3.68 . . . . . . . 5 PRO HD3 . 17003 1 23 . 1 1 5 5 PRO HG2 H 1 2.05 . . . . . . . 5 PRO HG2 . 17003 1 24 . 1 1 5 5 PRO HG3 H 1 1.91 . . . . . . . 5 PRO HG3 . 17003 1 25 . 1 1 6 6 GLU H H 1 8.64 . . 1 . . . . 6 GLU H . 17003 1 26 . 1 1 6 6 GLU HA H 1 4.24 . . 1 . . . . 6 GLU HA . 17003 1 27 . 1 1 6 6 GLU HB2 H 1 2.05 . . . . . . . 6 GLU HB2 . 17003 1 28 . 1 1 6 6 GLU HB3 H 1 1.95 . . . . . . . 6 GLU HB3 . 17003 1 29 . 1 1 6 6 GLU HG2 H 1 2.29 . . . . . . . 6 GLU HG2 . 17003 1 30 . 1 1 7 7 ASP H H 1 8.29 . . 1 . . . . 7 ASP H . 17003 1 31 . 1 1 7 7 ASP HA H 1 4.61 . . 1 . . . . 7 ASP HA . 17003 1 32 . 1 1 7 7 ASP HB2 H 1 2.73 . . . . . . . 7 ASP HB2 . 17003 1 33 . 1 1 7 7 ASP HB3 H 1 2.68 . . . . . . . 7 ASP HB3 . 17003 1 34 . 1 1 8 8 GLN H H 1 8.26 . . 1 . . . . 8 GLN H . 17003 1 35 . 1 1 8 8 GLN HA H 1 4.37 . . 1 . . . . 8 GLN HA . 17003 1 36 . 1 1 8 8 GLN HB2 H 1 2.21 . . . . . . . 8 GLN HB2 . 17003 1 37 . 1 1 8 8 GLN HB3 H 1 1.97 . . . . . . . 8 GLN HB3 . 17003 1 38 . 1 1 8 8 GLN HE21 H 1 7.51 . . . . . . . 8 GLN HE21 . 17003 1 39 . 1 1 8 8 GLN HE22 H 1 6.83 . . . . . . . 8 GLN HE22 . 17003 1 40 . 1 1 8 8 GLN HG2 H 1 2.38 . . . . . . . 8 GLN HG2 . 17003 1 41 . 1 1 9 9 GLY H H 1 8.30 . . 1 . . . . 9 GLY H . 17003 1 42 . 1 1 9 9 GLY HA2 H 1 4.10 . . . . . . . 9 GLY HA2 . 17003 1 43 . 1 1 10 10 PRO HA H 1 4.43 . . 1 . . . . 10 PRO HA . 17003 1 44 . 1 1 10 10 PRO HB2 H 1 2.29 . . . . . . . 10 PRO HB2 . 17003 1 45 . 1 1 10 10 PRO HD2 H 1 3.63 . . . . . . . 10 PRO HD2 . 17003 1 46 . 1 1 10 10 PRO HG2 H 1 2.02 . . . . . . . 10 PRO HG2 . 17003 1 47 . 1 1 10 10 PRO HG3 H 1 1.91 . . . . . . . 10 PRO HG3 . 17003 1 48 . 1 1 11 11 GLN H H 1 8.48 . . 1 . . . . 11 GLN H . 17003 1 49 . 1 1 11 11 GLN HA H 1 4.31 . . 1 . . . . 11 GLN HA . 17003 1 50 . 1 1 11 11 GLN HB2 H 1 2.10 . . . . . . . 11 GLN HB2 . 17003 1 51 . 1 1 11 11 GLN HB3 H 1 1.99 . . . . . . . 11 GLN HB3 . 17003 1 52 . 1 1 11 11 GLN HE21 H 1 7.51 . . . . . . . 11 GLN HE21 . 17003 1 53 . 1 1 11 11 GLN HE22 H 1 6.83 . . . . . . . 11 GLN HE22 . 17003 1 54 . 1 1 11 11 GLN HG2 H 1 2.38 . . . . . . . 11 GLN HG2 . 17003 1 55 . 1 1 11 11 GLN HG3 H 1 2.21 . . . . . . . 11 GLN HG3 . 17003 1 56 . 1 1 12 12 ARG H H 1 8.34 . . 1 . . . . 12 ARG H . 17003 1 57 . 1 1 12 12 ARG HA H 1 4.34 . . 1 . . . . 12 ARG HA . 17003 1 58 . 1 1 12 12 ARG HB2 H 1 1.84 . . . . . . . 12 ARG HB2 . 17003 1 59 . 1 1 12 12 ARG HB3 H 1 1.75 . . . . . . . 12 ARG HB3 . 17003 1 60 . 1 1 12 12 ARG HD2 H 1 3.18 . . . . . . . 12 ARG HD2 . 17003 1 61 . 1 1 12 12 ARG HG2 H 1 1.62 . . . . . . . 12 ARG HG2 . 17003 1 62 . 1 1 13 13 GLU H H 1 8.45 . . 1 . . . . 13 GLU H . 17003 1 63 . 1 1 13 13 GLU HA H 1 4.56 . . 1 . . . . 13 GLU HA . 17003 1 64 . 1 1 13 13 GLU HB2 H 1 2.00 . . . . . . . 13 GLU HB2 . 17003 1 65 . 1 1 13 13 GLU HB3 H 1 1.87 . . . . . . . 13 GLU HB3 . 17003 1 66 . 1 1 13 13 GLU HG2 H 1 2.30 . . . . . . . 13 GLU HG2 . 17003 1 67 . 1 1 14 14 PRO HA H 1 4.36 . . 1 . . . . 14 PRO HA . 17003 1 68 . 1 1 14 14 PRO HB2 H 1 2.22 . . . . . . . 14 PRO HB2 . 17003 1 69 . 1 1 14 14 PRO HB3 H 1 1.98 . . . . . . . 14 PRO HB3 . 17003 1 70 . 1 1 14 14 PRO HD2 H 1 3.78 . . . . . . . 14 PRO HD2 . 17003 1 71 . 1 1 14 14 PRO HD3 H 1 3.66 . . . . . . . 14 PRO HD3 . 17003 1 72 . 1 1 14 14 PRO HG2 H 1 1.83 . . . . . . . 14 PRO HG2 . 17003 1 73 . 1 1 15 15 TYR H H 1 8.09 . . 1 . . . . 15 TYR H . 17003 1 74 . 1 1 15 15 TYR HA H 1 4.50 . . 1 . . . . 15 TYR HA . 17003 1 75 . 1 1 15 15 TYR HB2 H 1 2.99 . . . . . . . 15 TYR HB2 . 17003 1 76 . 1 1 15 15 TYR HD1 H 1 7.09 . . . . . . . 15 TYR HD1 . 17003 1 77 . 1 1 15 15 TYR HD2 H 1 7.09 . . . . . . . 15 TYR HD2 . 17003 1 78 . 1 1 15 15 TYR HE1 H 1 6.81 . . . . . . . 15 TYR HE1 . 17003 1 79 . 1 1 15 15 TYR HE2 H 1 6.81 . . . . . . . 15 TYR HE2 . 17003 1 80 . 1 1 16 16 ASN H H 1 8.12 . . 1 . . . . 16 ASN H . 17003 1 81 . 1 1 16 16 ASN HA H 1 4.58 . . 1 . . . . 16 ASN HA . 17003 1 82 . 1 1 16 16 ASN HB2 H 1 2.60 . . . . . . . 16 ASN HB2 . 17003 1 83 . 1 1 16 16 ASN HD21 H 1 7.50 . . . . . . . 16 ASN HD21 . 17003 1 84 . 1 1 16 16 ASN HD22 H 1 6.84 . . . . . . . 16 ASN HD22 . 17003 1 85 . 1 1 17 17 GLU H H 1 8.32 . . 1 . . . . 17 GLU H . 17003 1 86 . 1 1 17 17 GLU HA H 1 4.11 . . 1 . . . . 17 GLU HA . 17003 1 87 . 1 1 17 17 GLU HB2 H 1 1.90 . . . . . . . 17 GLU HB2 . 17003 1 88 . 1 1 17 17 GLU HB3 H 1 1.83 . . . . . . . 17 GLU HB3 . 17003 1 89 . 1 1 17 17 GLU HG2 H 1 2.04 . . . . . . . 17 GLU HG2 . 17003 1 90 . 1 1 18 18 TRP H H 1 8.07 . . 1 . . . . 18 TRP H . 17003 1 91 . 1 1 18 18 TRP HA H 1 4.71 . . 1 . . . . 18 TRP HA . 17003 1 92 . 1 1 18 18 TRP HB2 H 1 3.28 . . . . . . . 18 TRP HB2 . 17003 1 93 . 1 1 18 18 TRP HB3 H 1 3.36 . . . . . . . 18 TRP HB3 . 17003 1 94 . 1 1 18 18 TRP HD1 H 1 7.26 . . 1 . . . . 18 TRP HD1 . 17003 1 95 . 1 1 18 18 TRP HE1 H 1 10.10 . . 1 . . . . 18 TRP HE1 . 17003 1 96 . 1 1 18 18 TRP HE3 H 1 7.63 . . 1 . . . . 18 TRP HE3 . 17003 1 97 . 1 1 18 18 TRP HH2 H 1 7.25 . . 1 . . . . 18 TRP HH2 . 17003 1 98 . 1 1 18 18 TRP HZ2 H 1 7.49 . . 1 . . . . 18 TRP HZ2 . 17003 1 99 . 1 1 18 18 TRP HZ3 H 1 7.15 . . 1 . . . . 18 TRP HZ3 . 17003 1 100 . 1 1 19 19 THR H H 1 7.81 . . 1 . . . . 19 THR H . 17003 1 101 . 1 1 19 19 THR HA H 1 4.21 . . 1 . . . . 19 THR HA . 17003 1 102 . 1 1 19 19 THR HB H 1 4.13 . . 1 . . . . 19 THR HB . 17003 1 103 . 1 1 19 19 THR HG21 H 1 1.08 . . 1 . . . . 19 THR HG1 . 17003 1 104 . 1 1 19 19 THR HG22 H 1 1.08 . . 1 . . . . 19 THR HG1 . 17003 1 105 . 1 1 19 19 THR HG23 H 1 1.08 . . 1 . . . . 19 THR HG1 . 17003 1 106 . 1 1 20 20 LEU H H 1 7.89 . . 1 . . . . 20 LEU H . 17003 1 107 . 1 1 20 20 LEU HA H 1 4.23 . . 1 . . . . 20 LEU HA . 17003 1 108 . 1 1 20 20 LEU HB2 H 1 1.60 . . . . . . . 20 LEU HB2 . 17003 1 109 . 1 1 20 20 LEU HD11 H 1 0.92 . . . . . . . 20 LEU MD1 . 17003 1 110 . 1 1 20 20 LEU HD12 H 1 0.92 . . . . . . . 20 LEU MD1 . 17003 1 111 . 1 1 20 20 LEU HD13 H 1 0.92 . . . . . . . 20 LEU MD1 . 17003 1 112 . 1 1 20 20 LEU HD21 H 1 0.87 . . . . . . . 20 LEU MD2 . 17003 1 113 . 1 1 20 20 LEU HD22 H 1 0.87 . . . . . . . 20 LEU MD2 . 17003 1 114 . 1 1 20 20 LEU HD23 H 1 0.87 . . . . . . . 20 LEU MD2 . 17003 1 115 . 1 1 21 21 GLU HA H 1 4.38 . . 1 . . . . 21 GLU HA . 17003 1 116 . 1 1 21 21 GLU HB2 H 1 1.93 . . . . . . . 21 GLU HB2 . 17003 1 117 . 1 1 21 21 GLU HB3 H 1 2.24 . . . . . . . 21 GLU HB3 . 17003 1 118 . 1 1 22 22 LEU H H 1 8.43 . . 1 . . . . 22 LEU H . 17003 1 119 . 1 1 22 22 LEU HA H 1 4.32 . . 1 . . . . 22 LEU HA . 17003 1 120 . 1 1 22 22 LEU HB2 H 1 1.62 . . . . . . . 22 LEU HB2 . 17003 1 121 . 1 1 22 22 LEU HD11 H 1 0.88 . . . . . . . 22 LEU MD1 . 17003 1 122 . 1 1 22 22 LEU HD12 H 1 0.88 . . . . . . . 22 LEU MD1 . 17003 1 123 . 1 1 22 22 LEU HD13 H 1 0.88 . . . . . . . 22 LEU MD1 . 17003 1 124 . 1 1 22 22 LEU HG H 1 1.62 . . 1 . . . . 22 LEU HG . 17003 1 125 . 1 1 23 23 LEU H H 1 8.19 . . 1 . . . . 23 LEU H . 17003 1 126 . 1 1 23 23 LEU HA H 1 4.31 . . 1 . . . . 23 LEU HA . 17003 1 127 . 1 1 23 23 LEU HB2 H 1 1.69 . . . . . . . 23 LEU HB2 . 17003 1 128 . 1 1 23 23 LEU HD11 H 1 0.88 . . . . . . . 23 LEU MD1 . 17003 1 129 . 1 1 23 23 LEU HD12 H 1 0.88 . . . . . . . 23 LEU MD1 . 17003 1 130 . 1 1 23 23 LEU HD13 H 1 0.88 . . . . . . . 23 LEU MD1 . 17003 1 131 . 1 1 24 24 GLU H H 1 8.38 . . 1 . . . . 24 GLU H . 17003 1 132 . 1 1 24 24 GLU HA H 1 4.20 . . 1 . . . . 24 GLU HA . 17003 1 133 . 1 1 24 24 GLU HB2 H 1 1.97 . . . . . . . 24 GLU HB2 . 17003 1 134 . 1 1 24 24 GLU HG2 H 1 2.23 . . . . . . . 24 GLU HG2 . 17003 1 135 . 1 1 25 25 GLU H H 1 8.41 . . 1 . . . . 25 GLU H . 17003 1 136 . 1 1 25 25 GLU HA H 1 4.21 . . 1 . . . . 25 GLU HA . 17003 1 137 . 1 1 25 25 GLU HB2 H 1 1.98 . . . . . . . 25 GLU HB2 . 17003 1 138 . 1 1 25 25 GLU HG2 H 1 2.23 . . . . . . . 25 GLU HG2 . 17003 1 139 . 1 1 26 26 LEU H H 1 8.05 . . 1 . . . . 26 LEU H . 17003 1 140 . 1 1 26 26 LEU HA H 1 4.12 . . 1 . . . . 26 LEU HA . 17003 1 141 . 1 1 26 26 LEU HB2 H 1 1.72 . . . . . . . 26 LEU HB2 . 17003 1 142 . 1 1 26 26 LEU HD11 H 1 1.05 . . . . . . . 26 LEU MD1 . 17003 1 143 . 1 1 26 26 LEU HD12 H 1 1.05 . . . . . . . 26 LEU MD1 . 17003 1 144 . 1 1 26 26 LEU HD13 H 1 1.05 . . . . . . . 26 LEU MD1 . 17003 1 145 . 1 1 26 26 LEU HD21 H 1 0.77 . . . . . . . 26 LEU MD2 . 17003 1 146 . 1 1 26 26 LEU HD22 H 1 0.77 . . . . . . . 26 LEU MD2 . 17003 1 147 . 1 1 26 26 LEU HD23 H 1 0.77 . . . . . . . 26 LEU MD2 . 17003 1 148 . 1 1 27 27 LYS H H 1 8.23 . . 1 . . . . 27 LYS H . 17003 1 149 . 1 1 27 27 LYS HA H 1 4.30 . . 1 . . . . 27 LYS HA . 17003 1 150 . 1 1 27 27 LYS HB2 H 1 1.80 . . . . . . . 27 LYS HB2 . 17003 1 151 . 1 1 27 27 LYS HD2 H 1 1.68 . . . . . . . 27 LYS HD2 . 17003 1 152 . 1 1 27 27 LYS HE2 H 1 2.96 . . . . . . . 27 LYS HE2 . 17003 1 153 . 1 1 27 27 LYS HG2 H 1 1.43 . . . . . . . 27 LYS HG2 . 17003 1 154 . 1 1 27 27 LYS HZ1 H 1 7.22 . . 1 . . . . 27 LYS QZ . 17003 1 155 . 1 1 27 27 LYS HZ2 H 1 7.22 . . 1 . . . . 27 LYS QZ . 17003 1 156 . 1 1 27 27 LYS HZ3 H 1 7.22 . . 1 . . . . 27 LYS QZ . 17003 1 157 . 1 1 28 28 SER H H 1 8.21 . . 1 . . . . 28 SER H . 17003 1 158 . 1 1 28 28 SER HA H 1 4.40 . . 1 . . . . 28 SER HA . 17003 1 159 . 1 1 28 28 SER HB2 H 1 3.87 . . . . . . . 28 SER HB2 . 17003 1 160 . 1 1 29 29 GLU H H 1 8.44 . . 1 . . . . 29 GLU H . 17003 1 161 . 1 1 29 29 GLU HA H 1 4.23 . . 1 . . . . 29 GLU HA . 17003 1 162 . 1 1 29 29 GLU HB2 H 1 2.08 . . . . . . . 29 GLU HB2 . 17003 1 163 . 1 1 29 29 GLU HB3 H 1 1.95 . . . . . . . 29 GLU HB3 . 17003 1 164 . 1 1 29 29 GLU HG2 H 1 2.28 . . . . . . . 29 GLU HG2 . 17003 1 165 . 1 1 30 30 ALA H H 1 8.15 . . 1 . . . . 30 ALA H . 17003 1 166 . 1 1 30 30 ALA HA H 1 4.25 . . 1 . . . . 30 ALA HA . 17003 1 167 . 1 1 30 30 ALA HB1 H 1 1.38 . . 1 . . . . 30 ALA MB . 17003 1 168 . 1 1 30 30 ALA HB2 H 1 1.38 . . 1 . . . . 30 ALA MB . 17003 1 169 . 1 1 30 30 ALA HB3 H 1 1.38 . . 1 . . . . 30 ALA MB . 17003 1 170 . 1 1 31 31 VAL H H 1 7.85 . . 1 . . . . 31 VAL H . 17003 1 171 . 1 1 31 31 VAL HA H 1 3.97 . . 1 . . . . 31 VAL HA . 17003 1 172 . 1 1 31 31 VAL HB H 1 2.02 . . 1 . . . . 31 VAL HB . 17003 1 173 . 1 1 31 31 VAL HG11 H 1 0.87 . . . . . . . 31 VAL MG1 . 17003 1 174 . 1 1 31 31 VAL HG12 H 1 0.87 . . . . . . . 31 VAL MG1 . 17003 1 175 . 1 1 31 31 VAL HG13 H 1 0.87 . . . . . . . 31 VAL MG1 . 17003 1 176 . 1 1 32 32 ARG H H 1 8.11 . . 1 . . . . 32 ARG H . 17003 1 177 . 1 1 32 32 ARG HA H 1 4.20 . . 1 . . . . 32 ARG HA . 17003 1 178 . 1 1 32 32 ARG HB2 H 1 1.64 . . . . . . . 32 ARG HB2 . 17003 1 179 . 1 1 32 32 ARG HD2 H 1 3.11 . . . . . . . 32 ARG HD2 . 17003 1 180 . 1 1 32 32 ARG HE H 1 6.98 . . 1 . . . . 32 ARG HE . 17003 1 181 . 1 1 32 32 ARG HG2 H 1 1.47 . . . . . . . 32 ARG HG2 . 17003 1 182 . 1 1 33 33 HIS H H 1 8.15 . . 1 . . . . 33 HIS H . 17003 1 183 . 1 1 33 33 HIS HA H 1 4.60 . . 1 . . . . 33 HIS HA . 17003 1 184 . 1 1 33 33 HIS HB2 H 1 3.11 . . . . . . . 33 HIS HB2 . 17003 1 185 . 1 1 33 33 HIS HB3 H 1 3.00 . . . . . . . 33 HIS HB3 . 17003 1 186 . 1 1 33 33 HIS HD2 H 1 7.03 . . 1 . . . . 33 HIS HD2 . 17003 1 187 . 1 1 33 33 HIS HE1 H 1 8.02 . . 1 . . . . 33 HIS HE1 . 17003 1 188 . 1 1 34 34 PHE H H 1 8.17 . . 1 . . . . 34 PHE H . 17003 1 189 . 1 1 34 34 PHE HA H 1 4.81 . . 1 . . . . 34 PHE HA . 17003 1 190 . 1 1 34 34 PHE HB2 H 1 3.11 . . . . . . . 34 PHE HB2 . 17003 1 191 . 1 1 34 34 PHE HB3 H 1 2.89 . . . . . . . 34 PHE HB3 . 17003 1 192 . 1 1 34 34 PHE HD1 H 1 7.23 . . . . . . . 34 PHE HD1 . 17003 1 193 . 1 1 34 34 PHE HD2 H 1 7.23 . . . . . . . 34 PHE HD2 . 17003 1 194 . 1 1 34 34 PHE HE1 H 1 7.31 . . . . . . . 34 PHE HE1 . 17003 1 195 . 1 1 34 34 PHE HE2 H 1 7.31 . . . . . . . 34 PHE HE2 . 17003 1 196 . 1 1 34 34 PHE HZ H 1 7.27 . . 1 . . . . 34 PHE HZ . 17003 1 197 . 1 1 35 35 PRO HA H 1 4.38 . . 1 . . . . 35 PRO HA . 17003 1 198 . 1 1 35 35 PRO HB2 H 1 2.24 . . . . . . . 35 PRO HB2 . 17003 1 199 . 1 1 35 35 PRO HD2 H 1 3.66 . . . . . . . 35 PRO HD2 . 17003 1 200 . 1 1 35 35 PRO HD3 H 1 3.46 . . . . . . . 35 PRO HD3 . 17003 1 201 . 1 1 35 35 PRO HG2 H 1 1.92 . . . . . . . 35 PRO HG2 . 17003 1 202 . 1 1 35 35 PRO HG3 H 1 1.83 . . . . . . . 35 PRO HG3 . 17003 1 203 . 1 1 36 36 ARG H H 1 8.35 . . 1 . . . . 36 ARG H . 17003 1 204 . 1 1 36 36 ARG HA H 1 4.18 . . 1 . . . . 36 ARG HA . 17003 1 205 . 1 1 36 36 ARG HB2 H 1 1.66 . . . . . . . 36 ARG HB2 . 17003 1 206 . 1 1 36 36 ARG HD2 H 1 3.08 . . . . . . . 36 ARG HD2 . 17003 1 207 . 1 1 36 36 ARG HE H 1 6.98 . . 1 . . . . 36 ARG HE . 17003 1 208 . 1 1 36 36 ARG HG2 H 1 1.52 . . . . . . . 36 ARG HG2 . 17003 1 209 . 1 1 37 37 ILE H H 1 8.00 . . 1 . . . . 37 ILE H . 17003 1 210 . 1 1 37 37 ILE HA H 1 4.12 . . 1 . . . . 37 ILE HA . 17003 1 211 . 1 1 37 37 ILE HB H 1 1.78 . . 1 . . . . 37 ILE HB . 17003 1 212 . 1 1 37 37 ILE HG12 H 1 1.36 . . . . . . . 37 ILE HG12 . 17003 1 213 . 1 1 37 37 ILE HG13 H 1 1.13 . . . . . . . 37 ILE HG13 . 17003 1 214 . 1 1 37 37 ILE HG21 H 1 0.80 . . 1 . . . . 37 ILE MG . 17003 1 215 . 1 1 37 37 ILE HG22 H 1 0.80 . . 1 . . . . 37 ILE MG . 17003 1 216 . 1 1 37 37 ILE HG23 H 1 0.80 . . 1 . . . . 37 ILE MG . 17003 1 217 . 1 1 38 38 TRP H H 1 8.23 . . 1 . . . . 38 TRP H . 17003 1 218 . 1 1 38 38 TRP HA H 1 4.76 . . 1 . . . . 38 TRP HA . 17003 1 219 . 1 1 38 38 TRP HB2 H 1 3.23 . . . . . . . 38 TRP HB2 . 17003 1 220 . 1 1 38 38 TRP HB3 H 1 3.13 . . . . . . . 38 TRP HB3 . 17003 1 221 . 1 1 38 38 TRP HD1 H 1 7.15 . . 1 . . . . 38 TRP HD1 . 17003 1 222 . 1 1 38 38 TRP HE1 H 1 10.13 . . 1 . . . . 38 TRP HE1 . 17003 1 223 . 1 1 38 38 TRP HE3 H 1 7.60 . . 1 . . . . 38 TRP HE3 . 17003 1 224 . 1 1 38 38 TRP HH2 H 1 7.20 . . 1 . . . . 38 TRP HH2 . 17003 1 225 . 1 1 38 38 TRP HZ2 H 1 7.45 . . 1 . . . . 38 TRP HZ2 . 17003 1 226 . 1 1 38 38 TRP HZ3 H 1 7.10 . . 1 . . . . 38 TRP HZ3 . 17003 1 227 . 1 1 39 39 LEU H H 1 8.02 . . 1 . . . . 39 LEU H . 17003 1 228 . 1 1 39 39 LEU HA H 1 4.24 . . 1 . . . . 39 LEU HA . 17003 1 229 . 1 1 39 39 LEU HB2 H 1 1.41 . . . . . . . 39 LEU HB2 . 17003 1 230 . 1 1 39 39 LEU HD11 H 1 0.81 . . . . . . . 39 LEU MD1 . 17003 1 231 . 1 1 39 39 LEU HD12 H 1 0.81 . . . . . . . 39 LEU MD1 . 17003 1 232 . 1 1 39 39 LEU HD13 H 1 0.81 . . . . . . . 39 LEU MD1 . 17003 1 233 . 1 1 40 40 HIS H H 1 7.93 . . 1 . . . . 40 HIS H . 17003 1 234 . 1 1 40 40 HIS HA H 1 4.50 . . 1 . . . . 40 HIS HA . 17003 1 235 . 1 1 40 40 HIS HB2 H 1 2.94 . . . . . . . 40 HIS HB2 . 17003 1 236 . 1 1 40 40 HIS HB3 H 1 3.10 . . . . . . . 40 HIS HB3 . 17003 1 237 . 1 1 40 40 HIS HD2 H 1 6.98 . . 1 . . . . 40 HIS HD2 . 17003 1 238 . 1 1 40 40 HIS HE1 H 1 7.99 . . 1 . . . . 40 HIS HE1 . 17003 1 239 . 2 1 27 27 LYS H H 1 8.53 . . 1 . . . . 27 LYS H . 17003 1 240 . 2 1 27 27 LYS HA H 1 4.33 . . 1 . . . . 27 LYS HA . 17003 1 241 . 2 1 27 27 LYS HB2 H 1 1.80 . . . . . . . 27 LYS HB2 . 17003 1 242 . 2 1 27 27 LYS HD2 H 1 2.96 . . . . . . . 27 LYS HD2 . 17003 1 243 . 2 1 27 27 LYS HG2 H 1 1.41 . . . . . . . 27 LYS HG2 . 17003 1 244 . 2 1 27 27 LYS HG3 H 1 1.67 . . . . . . . 27 LYS HG3 . 17003 1 245 . 2 1 28 28 SER H H 1 8.32 . . 1 . . . . 28 SER H . 17003 1 246 . 2 1 28 28 SER HA H 1 4.40 . . 1 . . . . 28 SER HA . 17003 1 247 . 2 1 28 28 SER HB2 H 1 3.84 . . . . . . . 28 SER HB2 . 17003 1 248 . 2 1 29 29 GLU H H 1 8.45 . . 1 . . . . 29 GLU H . 17003 1 249 . 2 1 29 29 GLU HA H 1 4.26 . . 1 . . . . 29 GLU HA . 17003 1 250 . 2 1 29 29 GLU HB2 H 1 2.05 . . . . . . . 29 GLU HB2 . 17003 1 251 . 2 1 29 29 GLU HB3 H 1 1.91 . . . . . . . 29 GLU HB3 . 17003 1 252 . 2 1 29 29 GLU HG2 H 1 2.25 . . . . . . . 29 GLU HG2 . 17003 1 253 . 2 1 30 30 ALA H H 1 8.20 . . 1 . . . . 30 ALA H . 17003 1 254 . 2 1 30 30 ALA HA H 1 4.27 . . 1 . . . . 30 ALA HA . 17003 1 255 . 2 1 30 30 ALA HB1 H 1 1.35 . . 1 . . . . 30 ALA MB . 17003 1 256 . 2 1 30 30 ALA HB2 H 1 1.35 . . 1 . . . . 30 ALA MB . 17003 1 257 . 2 1 30 30 ALA HB3 H 1 1.35 . . 1 . . . . 30 ALA MB . 17003 1 258 . 2 1 31 31 VAL H H 1 7.94 . . 1 . . . . 31 VAL H . 17003 1 259 . 2 1 31 31 VAL HA H 1 3.97 . . 1 . . . . 31 VAL HA . 17003 1 260 . 2 1 31 31 VAL HB H 1 1.99 . . 1 . . . . 31 VAL HB . 17003 1 261 . 2 1 31 31 VAL HG11 H 1 0.90 . . . . . . . 31 VAL MG1 . 17003 1 262 . 2 1 31 31 VAL HG12 H 1 0.90 . . . . . . . 31 VAL MG1 . 17003 1 263 . 2 1 31 31 VAL HG13 H 1 0.90 . . . . . . . 31 VAL MG1 . 17003 1 264 . 2 1 31 31 VAL HG21 H 1 0.81 . . . . . . . 31 VAL MG2 . 17003 1 265 . 2 1 31 31 VAL HG22 H 1 0.81 . . . . . . . 31 VAL MG2 . 17003 1 266 . 2 1 31 31 VAL HG23 H 1 0.81 . . . . . . . 31 VAL MG2 . 17003 1 267 . 2 1 32 32 ARG H H 1 8.21 . . 1 . . . . 32 ARG H . 17003 1 268 . 2 1 32 32 ARG HA H 1 4.23 . . 1 . . . . 32 ARG HA . 17003 1 269 . 2 1 32 32 ARG HB2 H 1 1.63 . . . . . . . 32 ARG HB2 . 17003 1 270 . 2 1 32 32 ARG HD2 H 1 3.11 . . . . . . . 32 ARG HD2 . 17003 1 271 . 2 1 32 32 ARG HG2 H 1 1.50 . . . . . . . 32 ARG HG2 . 17003 1 272 . 2 1 33 33 HIS H H 1 8.29 . . 1 . . . . 33 HIS H . 17003 1 273 . 2 1 33 33 HIS HA H 1 4.73 . . 1 . . . . 33 HIS HA . 17003 1 274 . 2 1 33 33 HIS HB2 H 1 3.19 . . . . . . . 33 HIS HB2 . 17003 1 275 . 2 1 33 33 HIS HB3 H 1 3.15 . . . . . . . 33 HIS HB3 . 17003 1 276 . 2 1 33 33 HIS HD2 H 1 7.14 . . 1 . . . . 33 HIS HD2 . 17003 1 277 . 2 1 33 33 HIS HE1 H 1 8.25 . . 1 . . . . 33 HIS HE1 . 17003 1 278 . 2 1 34 34 PHE H H 1 8.19 . . 1 . . . . 34 PHE H . 17003 1 279 . 2 1 34 34 PHE HA H 1 4.75 . . 1 . . . . 34 PHE HA . 17003 1 280 . 2 1 34 34 PHE HB2 H 1 3.11 . . . . . . . 34 PHE HB2 . 17003 1 281 . 2 1 34 34 PHE HB3 H 1 2.85 . . . . . . . 34 PHE HB3 . 17003 1 282 . 2 1 34 34 PHE HD1 H 1 7.22 . . . . . . . 34 PHE HD1 . 17003 1 283 . 2 1 34 34 PHE HD2 H 1 7.22 . . . . . . . 34 PHE HD2 . 17003 1 284 . 2 1 34 34 PHE HE1 H 1 7.30 . . . . . . . 34 PHE HE1 . 17003 1 285 . 2 1 34 34 PHE HE2 H 1 7.30 . . . . . . . 34 PHE HE2 . 17003 1 286 . 2 1 35 35 PRO HA H 1 4.37 . . 1 . . . . 35 PRO HA . 17003 1 287 . 2 1 35 35 PRO HB2 H 1 2.24 . . . . . . . 35 PRO HB2 . 17003 1 288 . 2 1 35 35 PRO HB3 H 1 1.93 . . . . . . . 35 PRO HB3 . 17003 1 289 . 2 1 35 35 PRO HD2 H 1 3.65 . . . . . . . 35 PRO HD2 . 17003 1 290 . 2 1 35 35 PRO HD3 H 1 3.47 . . . . . . . 35 PRO HD3 . 17003 1 291 . 2 1 35 35 PRO HG2 H 1 1.85 . . . . . . . 35 PRO HG2 . 17003 1 292 . 2 1 36 36 ARG H H 1 8.34 . . 1 . . . . 36 ARG H . 17003 1 293 . 2 1 36 36 ARG HA H 1 4.18 . . 1 . . . . 36 ARG HA . 17003 1 294 . 2 1 36 36 ARG HB2 H 1 1.65 . . . . . . . 36 ARG HB2 . 17003 1 295 . 2 1 36 36 ARG HD2 H 1 3.07 . . . . . . . 36 ARG HD2 . 17003 1 296 . 2 1 36 36 ARG HG2 H 1 1.51 . . . . . . . 36 ARG HG2 . 17003 1 297 . 2 1 37 37 ILE H H 1 8.00 . . 1 . . . . 37 ILE H . 17003 1 298 . 2 1 37 37 ILE HA H 1 4.12 . . 1 . . . . 37 ILE HA . 17003 1 299 . 2 1 38 38 TRP H H 1 8.24 . . 1 . . . . 38 TRP H . 17003 1 300 . 2 1 38 38 TRP HA H 1 4.70 . . 1 . . . . 38 TRP HA . 17003 1 301 . 2 1 38 38 TRP HB2 H 1 3.22 . . . . . . . 38 TRP HB2 . 17003 1 302 . 2 1 38 38 TRP HB3 H 1 3.11 . . . . . . . 38 TRP HB3 . 17003 1 303 . 2 1 38 38 TRP HD1 H 1 7.14 . . 1 . . . . 38 TRP HD1 . 17003 1 304 . 2 1 38 38 TRP HE1 H 1 10.13 . . 1 . . . . 38 TRP HE1 . 17003 1 305 . 2 1 38 38 TRP HE3 H 1 7.61 . . 1 . . . . 38 TRP HE3 . 17003 1 306 . 2 1 38 38 TRP HH2 H 1 7.21 . . 1 . . . . 38 TRP HH2 . 17003 1 307 . 2 1 38 38 TRP HZ2 H 1 7.45 . . 1 . . . . 38 TRP HZ2 . 17003 1 308 . 2 1 38 38 TRP HZ3 H 1 7.12 . . 1 . . . . 38 TRP HZ3 . 17003 1 309 . 2 1 39 39 LEU H H 1 8.00 . . 1 . . . . 39 LEU H . 17003 1 310 . 2 1 39 39 LEU HA H 1 4.23 . . 1 . . . . 39 LEU HA . 17003 1 311 . 2 1 40 40 HIS H H 1 7.85 . . 1 . . . . 40 HIS H . 17003 1 312 . 2 1 40 40 HIS HA H 1 4.47 . . 1 . . . . 40 HIS HA . 17003 1 313 . 2 1 40 40 HIS HB2 H 1 3.07 . . . . . . . 40 HIS HB2 . 17003 1 314 . 2 1 40 40 HIS HB3 H 1 2.91 . . . . . . . 40 HIS HB3 . 17003 1 315 . 2 1 40 40 HIS HD2 H 1 7.22 . . 1 . . . . 40 HIS HD2 . 17003 1 316 . 2 1 40 40 HIS HE1 H 1 8.16 . . 1 . . . . 40 HIS HE1 . 17003 1 stop_ save_