data_17617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17617 _Entry.Title ; IIIS4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-02 _Entry.Accession_date 2011-05-02 _Entry.Last_release_date 2011-06-03 _Entry.Original_release_date 2011-06-03 _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 Herv Darbon . . . 17617 2 Michel 'De waar' . . . 17617 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' . 17617 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'voltage sensor peptide' . 17617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 17617 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 . . 2011-06-03 2011-05-02 original author . 17617 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LCM 'BMRB Entry Tracking System' 17617 stop_ save_ ############### # Citations # ############### save_pepS4-3 _Citation.Sf_category citations _Citation.Sf_framecode pepS4-3 _Citation.Entry_ID 17617 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'structure of S4-3 voltage sensor peptide' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Badreddine Douzi . . . 17617 1 2 Herve Darbon . . . 17617 1 3 Michel 'De waar' . . . 17617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17617 _Assembly.ID 1 _Assembly.Name 'S4-3 voltage sensor peptide' _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 'S4-3 voltage sensor peptide' 1 $Peptide . A yes native no no . . . 17617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Peptide _Entity.Sf_category entity _Entity.Sf_framecode Peptide _Entity.Entry_ID 17617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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 ; KDINTIKSLRVLRVLRPLKT IKRLPKLK ; _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 28 _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 3351.292 _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 2LCM . "Nmr Structure Of S3-4 Peptide" . . . . . 100.00 28 100.00 100.00 3.81e-07 . . . . 17617 1 2 no DBJ BAA94765 . "alpha1A-voltage-dependent calcium channel [Homo sapiens]" . . . . . 100.00 2472 100.00 100.00 8.02e-08 . . . . 17617 1 3 no DBJ BAA94766 . "alpha1A-voltage-dependent calcium channel [Homo sapiens]" . . . . . 100.00 2506 100.00 100.00 7.88e-08 . . . . 17617 1 4 no DBJ BAB85611 . "CaV2.1 [Mus musculus]" . . . . . 100.00 2327 100.00 100.00 2.97e-07 . . . . 17617 1 5 no DBJ BAB85612 . "CaV2.1 [Mus musculus]" . . . . . 100.00 2365 100.00 100.00 1.59e-07 . . . . 17617 1 6 no DBJ BAD92704 . "calcium channel, voltage-dependent, L type, alpha 1B subunit variant [Homo sapiens]" . . . . . 100.00 1370 100.00 100.00 1.20e-07 . . . . 17617 1 7 no EMBL CAA40714 . "calcium channel BI-1 [Oryctolagus cuniculus]" . . . . . 100.00 2273 100.00 100.00 9.17e-08 . . . . 17617 1 8 no EMBL CAA40715 . "calcium channel BI-2 [Oryctolagus cuniculus]" . . . . . 100.00 2424 100.00 100.00 2.77e-07 . . . . 17617 1 9 no EMBL CAA40871 . "calcium channel BI-1 [Oryctolagus cuniculus]" . . . . . 100.00 2273 100.00 100.00 9.26e-08 . . . . 17617 1 10 no EMBL CAA40872 . "calcium channel BI-2 [Oryctolagus cuniculus]" . . . . . 100.00 2424 100.00 100.00 2.93e-07 . . . . 17617 1 11 no EMBL CAA68172 . "calcium channel alpha1 subunit [Homo sapiens]" . . . . . 100.00 2262 100.00 100.00 9.99e-08 . . . . 17617 1 12 no GB AAA40806 . "calcium channel alpha-1 subunit [Rattus norvegicus]" . . . . . 100.00 2212 100.00 100.00 1.94e-07 . . . . 17617 1 13 no GB AAA42014 . "calcium channel alpha-1 subunit [Rattus norvegicus]" . . . . . 100.00 2336 100.00 100.00 1.00e-07 . . . . 17617 1 14 no GB AAA51897 . "N-type calcium channel alpha-1 subunit [Homo sapiens]" . . . . . 100.00 2339 100.00 100.00 1.00e-07 . . . . 17617 1 15 no GB AAA51898 . "N-type calcium channel alpha-1 subunit [Homo sapiens]" . . . . . 100.00 2237 100.00 100.00 1.33e-07 . . . . 17617 1 16 no GB AAB49674 . "alpha1A-voltage-dependent calcium channel, partial [Homo sapiens]" . . . . . 100.00 949 100.00 100.00 1.25e-07 . . . . 17617 1 17 no PRF 1709354A . "voltage dependent Ca channel BI-1" . . . . . 100.00 2273 100.00 100.00 9.00e-08 . . . . 17617 1 18 no PRF 1709354B . "voltage dependent Ca channel BI-2" . . . . . 100.00 2424 100.00 100.00 2.77e-07 . . . . 17617 1 19 no REF NP_000059 . "voltage-dependent P/Q-type calcium channel subunit alpha-1A isoform 1 [Homo sapiens]" . . . . . 100.00 2266 100.00 100.00 9.99e-08 . . . . 17617 1 20 no REF NP_000709 . "voltage-dependent N-type calcium channel subunit alpha-1B isoform 1 [Homo sapiens]" . . . . . 100.00 2339 100.00 100.00 1.00e-07 . . . . 17617 1 21 no REF NP_001035993 . "voltage-dependent N-type calcium channel subunit alpha-1B isoform 1 [Mus musculus]" . . . . . 100.00 2327 100.00 100.00 1.02e-07 . . . . 17617 1 22 no REF NP_001068597 . "voltage-dependent P/Q-type calcium channel subunit alpha-1A [Bos taurus]" . . . . . 100.00 2499 100.00 100.00 8.03e-08 . . . . 17617 1 23 no REF NP_001095163 . "voltage-dependent P/Q-type calcium channel subunit alpha-1A [Oryctolagus cuniculus]" . . . . . 100.00 2273 100.00 100.00 9.17e-08 . . . . 17617 1 24 no SP O00555 . "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" . . . . . 100.00 2505 100.00 100.00 7.73e-08 . . . . 17617 1 25 no SP O55017 . "RecName: Full=Voltage-dependent N-type calcium channel subunit alpha-1B; AltName: Full=Brain calcium channel III; Short=BIII; A" . . . . . 100.00 2327 100.00 100.00 1.02e-07 . . . . 17617 1 26 no SP P27884 . "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" . . . . . 100.00 2424 100.00 100.00 2.77e-07 . . . . 17617 1 27 no SP P54282 . "RecName: Full=Voltage-dependent P/Q-type calcium channel subunit alpha-1A; AltName: Full=Brain calcium channel I; Short=BI; Alt" . . . . . 100.00 2212 100.00 100.00 1.94e-07 . . . . 17617 1 28 no SP P56699 . "RecName: Full=Probable voltage-dependent R-type calcium channel subunit alpha-1E; AltName: Full=DOE-1; AltName: Full=Voltage-ga" . . . . . 100.00 2223 100.00 100.00 1.22e-07 . . . . 17617 1 29 no TPG DAA28081 . "TPA: calcium channel, alpha 1A subunit [Bos taurus]" . . . . . 100.00 2374 100.00 100.00 1.34e-07 . . . . 17617 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 . LYS . 17617 1 2 . ASP . 17617 1 3 . ILE . 17617 1 4 . ASN . 17617 1 5 . THR . 17617 1 6 . ILE . 17617 1 7 . LYS . 17617 1 8 . SER . 17617 1 9 . LEU . 17617 1 10 . ARG . 17617 1 11 . VAL . 17617 1 12 . LEU . 17617 1 13 . ARG . 17617 1 14 . VAL . 17617 1 15 . LEU . 17617 1 16 . ARG . 17617 1 17 . PRO . 17617 1 18 . LEU . 17617 1 19 . LYS . 17617 1 20 . THR . 17617 1 21 . ILE . 17617 1 22 . LYS . 17617 1 23 . ARG . 17617 1 24 . LEU . 17617 1 25 . PRO . 17617 1 26 . LYS . 17617 1 27 . LEU . 17617 1 28 . LYS . 17617 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 . LYS 1 1 17617 1 . ASP 2 2 17617 1 . ILE 3 3 17617 1 . ASN 4 4 17617 1 . THR 5 5 17617 1 . ILE 6 6 17617 1 . LYS 7 7 17617 1 . SER 8 8 17617 1 . LEU 9 9 17617 1 . ARG 10 10 17617 1 . VAL 11 11 17617 1 . LEU 12 12 17617 1 . ARG 13 13 17617 1 . VAL 14 14 17617 1 . LEU 15 15 17617 1 . ARG 16 16 17617 1 . PRO 17 17 17617 1 . LEU 18 18 17617 1 . LYS 19 19 17617 1 . THR 20 20 17617 1 . ILE 21 21 17617 1 . LYS 22 22 17617 1 . ARG 23 23 17617 1 . LEU 24 24 17617 1 . PRO 25 25 17617 1 . LYS 26 26 17617 1 . LEU 27 27 17617 1 . LYS 28 28 17617 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 17617 _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 $Peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17617 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 17617 _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 $Peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'amino acids' . . 17617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17617 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Peptide 'natural abundance' . . 1 $Peptide . . 1 . . mM . . . . 17617 1 2 D2O 'natural abundance' . . . . . . 10 . . mM . . . . 17617 1 3 H2O 'natural abundance' . . . . . . 90 . . mM . . . . 17617 1 4 Trifluoroethanol 'natural abundance' . . . . . . 30 . . % . . . . 17617 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 17617 _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 . pH 17617 1 pressure 1 . atm 17617 1 temperature 300 . K 17617 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17617 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17617 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 17617 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 17617 _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 17617 _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 . . . 17617 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 17617 _Experiment_list.ID 1 _Experiment_list.Details 'NOESY, COSY, TOCSY' 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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17617 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17617 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17617 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 17617 _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 DMSO 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 17617 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 17617 _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 DQF-COSY' . . . 17617 1 2 '2D 1H-1H TOCSY' . . . 17617 1 3 '2D 1H-1H NOESY' . . . 17617 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 LYS HA H 1 4.211 0.000 . 1 . . . A 1 LYS HA . 17617 1 2 . 1 1 1 1 LYS HB2 H 1 1.799 0.000 . 2 . . . A 1 LYS HB2 . 17617 1 3 . 1 1 1 1 LYS HB3 H 1 1.799 0.000 . 2 . . . A 1 LYS HB3 . 17617 1 4 . 1 1 1 1 LYS HG2 H 1 1.185 0.000 . 2 . . . A 1 LYS HG2 . 17617 1 5 . 1 1 1 1 LYS HG3 H 1 1.185 0.000 . 2 . . . A 1 LYS HG3 . 17617 1 6 . 1 1 1 1 LYS HD2 H 1 1.429 0.000 . 2 . . . A 1 LYS HD2 . 17617 1 7 . 1 1 1 1 LYS HD3 H 1 1.319 0.000 . 2 . . . A 1 LYS HD3 . 17617 1 8 . 1 1 2 2 ASP H H 1 8.530 0.000 . 1 . . . A 2 ASP H . 17617 1 9 . 1 1 2 2 ASP HA H 1 4.789 0.000 . 1 . . . A 2 ASP HA . 17617 1 10 . 1 1 2 2 ASP HB2 H 1 2.920 0.000 . 2 . . . A 2 ASP HB2 . 17617 1 11 . 1 1 2 2 ASP HB3 H 1 2.878 0.000 . 2 . . . A 2 ASP HB3 . 17617 1 12 . 1 1 3 3 ILE H H 1 8.313 0.000 . 1 . . . A 3 ILE H . 17617 1 13 . 1 1 3 3 ILE HA H 1 3.949 0.000 . 1 . . . A 3 ILE HA . 17617 1 14 . 1 1 3 3 ILE HB H 1 1.859 0.000 . 1 . . . A 3 ILE HB . 17617 1 15 . 1 1 3 3 ILE HG12 H 1 1.436 0.000 . 2 . . . A 3 ILE HG12 . 17617 1 16 . 1 1 3 3 ILE HG13 H 1 1.436 0.000 . 2 . . . A 3 ILE HG13 . 17617 1 17 . 1 1 3 3 ILE HG21 H 1 1.259 0.000 . 1 . . . A 3 ILE HG21 . 17617 1 18 . 1 1 3 3 ILE HG22 H 1 1.259 0.000 . 1 . . . A 3 ILE HG22 . 17617 1 19 . 1 1 3 3 ILE HG23 H 1 1.259 0.000 . 1 . . . A 3 ILE HG23 . 17617 1 20 . 1 1 3 3 ILE HD11 H 1 0.887 0.000 . 1 . . . A 3 ILE HD11 . 17617 1 21 . 1 1 3 3 ILE HD12 H 1 0.887 0.000 . 1 . . . A 3 ILE HD12 . 17617 1 22 . 1 1 3 3 ILE HD13 H 1 0.887 0.000 . 1 . . . A 3 ILE HD13 . 17617 1 23 . 1 1 4 4 ASN H H 1 8.143 0.000 . 1 . . . A 4 ASN H . 17617 1 24 . 1 1 4 4 ASN HA H 1 4.484 0.000 . 1 . . . A 4 ASN HA . 17617 1 25 . 1 1 4 4 ASN HB2 H 1 2.838 0.000 . 2 . . . A 4 ASN HB2 . 17617 1 26 . 1 1 4 4 ASN HB3 H 1 2.725 0.000 . 2 . . . A 4 ASN HB3 . 17617 1 27 . 1 1 4 4 ASN HD21 H 1 7.597 0.000 . 2 . . . A 4 ASN HD21 . 17617 1 28 . 1 1 4 4 ASN HD22 H 1 6.744 0.000 . 2 . . . A 4 ASN HD22 . 17617 1 29 . 1 1 5 5 THR H H 1 7.898 0.000 . 1 . . . A 5 THR H . 17617 1 30 . 1 1 5 5 THR HA H 1 4.195 0.000 . 1 . . . A 5 THR HA . 17617 1 31 . 1 1 5 5 THR HB H 1 3.902 0.000 . 1 . . . A 5 THR HB . 17617 1 32 . 1 1 5 5 THR HG21 H 1 1.184 0.000 . 1 . . . A 5 THR HG21 . 17617 1 33 . 1 1 5 5 THR HG22 H 1 1.184 0.000 . 1 . . . A 5 THR HG22 . 17617 1 34 . 1 1 5 5 THR HG23 H 1 1.184 0.000 . 1 . . . A 5 THR HG23 . 17617 1 35 . 1 1 6 6 ILE H H 1 7.524 0.000 . 1 . . . A 6 ILE H . 17617 1 36 . 1 1 6 6 ILE HA H 1 3.655 0.000 . 1 . . . A 6 ILE HA . 17617 1 37 . 1 1 6 6 ILE HB H 1 1.921 0.000 . 1 . . . A 6 ILE HB . 17617 1 38 . 1 1 6 6 ILE HG12 H 1 0.834 0.000 . 2 . . . A 6 ILE HG12 . 17617 1 39 . 1 1 6 6 ILE HG13 H 1 0.764 0.000 . 2 . . . A 6 ILE HG13 . 17617 1 40 . 1 1 6 6 ILE HG21 H 1 1.533 0.000 . 1 . . . A 6 ILE HG21 . 17617 1 41 . 1 1 6 6 ILE HG22 H 1 1.533 0.000 . 1 . . . A 6 ILE HG22 . 17617 1 42 . 1 1 6 6 ILE HG23 H 1 1.533 0.000 . 1 . . . A 6 ILE HG23 . 17617 1 43 . 1 1 6 6 ILE HD11 H 1 1.167 0.000 . 1 . . . A 6 ILE HD11 . 17617 1 44 . 1 1 6 6 ILE HD12 H 1 1.167 0.000 . 1 . . . A 6 ILE HD12 . 17617 1 45 . 1 1 6 6 ILE HD13 H 1 1.167 0.000 . 1 . . . A 6 ILE HD13 . 17617 1 46 . 1 1 7 7 LYS H H 1 8.139 0.000 . 1 . . . A 7 LYS H . 17617 1 47 . 1 1 7 7 LYS HA H 1 3.846 0.000 . 1 . . . A 7 LYS HA . 17617 1 48 . 1 1 7 7 LYS HB2 H 1 1.836 0.000 . 2 . . . A 7 LYS HB2 . 17617 1 49 . 1 1 7 7 LYS HB3 H 1 1.836 0.000 . 2 . . . A 7 LYS HB3 . 17617 1 50 . 1 1 7 7 LYS HG2 H 1 1.600 0.000 . 2 . . . A 7 LYS HG2 . 17617 1 51 . 1 1 7 7 LYS HG3 H 1 1.600 0.000 . 2 . . . A 7 LYS HG3 . 17617 1 52 . 1 1 7 7 LYS HD2 H 1 1.330 0.000 . 2 . . . A 7 LYS HD2 . 17617 1 53 . 1 1 7 7 LYS HD3 H 1 1.330 0.000 . 2 . . . A 7 LYS HD3 . 17617 1 54 . 1 1 7 7 LYS HE2 H 1 2.810 0.000 . 2 . . . A 7 LYS HE2 . 17617 1 55 . 1 1 7 7 LYS HE3 H 1 2.810 0.000 . 2 . . . A 7 LYS HE3 . 17617 1 56 . 1 1 8 8 SER H H 1 7.782 0.000 . 1 . . . A 8 SER H . 17617 1 57 . 1 1 8 8 SER HA H 1 4.130 0.000 . 1 . . . A 8 SER HA . 17617 1 58 . 1 1 8 8 SER HB2 H 1 4.029 0.000 . 2 . . . A 8 SER HB2 . 17617 1 59 . 1 1 8 8 SER HB3 H 1 3.829 0.000 . 2 . . . A 8 SER HB3 . 17617 1 60 . 1 1 9 9 LEU H H 1 7.975 0.000 . 1 . . . A 9 LEU H . 17617 1 61 . 1 1 9 9 LEU HA H 1 4.026 0.000 . 1 . . . A 9 LEU HA . 17617 1 62 . 1 1 9 9 LEU HG H 1 1.440 0.000 . 1 . . . A 9 LEU HG . 17617 1 63 . 1 1 9 9 LEU HD11 H 1 0.855 0.000 . 1 . . . A 9 LEU HD11 . 17617 1 64 . 1 1 9 9 LEU HD12 H 1 0.855 0.000 . 1 . . . A 9 LEU HD12 . 17617 1 65 . 1 1 9 9 LEU HD13 H 1 0.855 0.000 . 1 . . . A 9 LEU HD13 . 17617 1 66 . 1 1 9 9 LEU HD21 H 1 0.787 0.000 . 1 . . . A 9 LEU HD21 . 17617 1 67 . 1 1 9 9 LEU HD22 H 1 0.787 0.000 . 1 . . . A 9 LEU HD22 . 17617 1 68 . 1 1 9 9 LEU HD23 H 1 0.787 0.000 . 1 . . . A 9 LEU HD23 . 17617 1 69 . 1 1 10 10 ARG H H 1 7.884 0.000 . 1 . . . A 10 ARG H . 17617 1 70 . 1 1 10 10 ARG HA H 1 3.908 0.000 . 1 . . . A 10 ARG HA . 17617 1 71 . 1 1 10 10 ARG HB2 H 1 1.916 0.000 . 2 . . . A 10 ARG HB2 . 17617 1 72 . 1 1 10 10 ARG HB3 H 1 1.916 0.000 . 2 . . . A 10 ARG HB3 . 17617 1 73 . 1 1 10 10 ARG HG2 H 1 1.436 0.000 . 2 . . . A 10 ARG HG2 . 17617 1 74 . 1 1 10 10 ARG HG3 H 1 1.319 0.000 . 2 . . . A 10 ARG HG3 . 17617 1 75 . 1 1 10 10 ARG HD2 H 1 3.076 0.000 . 2 . . . A 10 ARG HD2 . 17617 1 76 . 1 1 10 10 ARG HD3 H 1 3.076 0.000 . 2 . . . A 10 ARG HD3 . 17617 1 77 . 1 1 10 10 ARG HH21 H 1 7.318 0.000 . 2 . . . A 10 ARG HH21 . 17617 1 78 . 1 1 10 10 ARG HH22 H 1 7.318 0.000 . 2 . . . A 10 ARG HH22 . 17617 1 79 . 1 1 11 11 VAL H H 1 7.663 0.000 . 1 . . . A 11 VAL H . 17617 1 80 . 1 1 11 11 VAL HA H 1 3.663 0.000 . 1 . . . A 11 VAL HA . 17617 1 81 . 1 1 11 11 VAL HB H 1 2.152 0.000 . 1 . . . A 11 VAL HB . 17617 1 82 . 1 1 11 11 VAL HG11 H 1 0.988 0.000 . 1 . . . A 11 VAL HG11 . 17617 1 83 . 1 1 11 11 VAL HG12 H 1 0.988 0.000 . 1 . . . A 11 VAL HG12 . 17617 1 84 . 1 1 11 11 VAL HG13 H 1 0.988 0.000 . 1 . . . A 11 VAL HG13 . 17617 1 85 . 1 1 11 11 VAL HG21 H 1 0.876 0.000 . 1 . . . A 11 VAL HG21 . 17617 1 86 . 1 1 11 11 VAL HG22 H 1 0.876 0.000 . 1 . . . A 11 VAL HG22 . 17617 1 87 . 1 1 11 11 VAL HG23 H 1 0.876 0.000 . 1 . . . A 11 VAL HG23 . 17617 1 88 . 1 1 12 12 LEU H H 1 8.086 0.000 . 1 . . . A 12 LEU H . 17617 1 89 . 1 1 12 12 LEU HA H 1 3.931 0.000 . 1 . . . A 12 LEU HA . 17617 1 90 . 1 1 12 12 LEU HB2 H 1 1.796 0.000 . 2 . . . A 12 LEU HB2 . 17617 1 91 . 1 1 12 12 LEU HB3 H 1 1.796 0.000 . 2 . . . A 12 LEU HB3 . 17617 1 92 . 1 1 12 12 LEU HG H 1 1.485 0.000 . 1 . . . A 12 LEU HG . 17617 1 93 . 1 1 12 12 LEU HD11 H 1 0.797 0.000 . 1 . . . A 12 LEU HD11 . 17617 1 94 . 1 1 12 12 LEU HD12 H 1 0.797 0.000 . 1 . . . A 12 LEU HD12 . 17617 1 95 . 1 1 12 12 LEU HD13 H 1 0.797 0.000 . 1 . . . A 12 LEU HD13 . 17617 1 96 . 1 1 12 12 LEU HD21 H 1 0.797 0.000 . 1 . . . A 12 LEU HD21 . 17617 1 97 . 1 1 12 12 LEU HD22 H 1 0.797 0.000 . 1 . . . A 12 LEU HD22 . 17617 1 98 . 1 1 12 12 LEU HD23 H 1 0.797 0.000 . 1 . . . A 12 LEU HD23 . 17617 1 99 . 1 1 13 13 ARG H H 1 7.849 0.000 . 1 . . . A 13 ARG H . 17617 1 100 . 1 1 13 13 ARG HA H 1 4.011 0.000 . 1 . . . A 13 ARG HA . 17617 1 101 . 1 1 13 13 ARG HB2 H 1 1.910 0.000 . 2 . . . A 13 ARG HB2 . 17617 1 102 . 1 1 13 13 ARG HB3 H 1 1.910 0.000 . 2 . . . A 13 ARG HB3 . 17617 1 103 . 1 1 13 13 ARG HG2 H 1 1.766 0.000 . 2 . . . A 13 ARG HG2 . 17617 1 104 . 1 1 13 13 ARG HG3 H 1 1.636 0.000 . 2 . . . A 13 ARG HG3 . 17617 1 105 . 1 1 13 13 ARG HD2 H 1 3.109 0.000 . 2 . . . A 13 ARG HD2 . 17617 1 106 . 1 1 13 13 ARG HD3 H 1 3.109 0.000 . 2 . . . A 13 ARG HD3 . 17617 1 107 . 1 1 13 13 ARG HH21 H 1 7.101 0.000 . 2 . . . A 13 ARG HH21 . 17617 1 108 . 1 1 13 13 ARG HH22 H 1 7.101 0.000 . 2 . . . A 13 ARG HH22 . 17617 1 109 . 1 1 14 14 VAL H H 1 7.525 0.000 . 1 . . . A 14 VAL H . 17617 1 110 . 1 1 14 14 VAL HA H 1 3.942 0.000 . 1 . . . A 14 VAL HA . 17617 1 111 . 1 1 14 14 VAL HB H 1 2.215 0.000 . 1 . . . A 14 VAL HB . 17617 1 112 . 1 1 14 14 VAL HG11 H 1 0.981 0.000 . 1 . . . A 14 VAL HG11 . 17617 1 113 . 1 1 14 14 VAL HG12 H 1 0.981 0.000 . 1 . . . A 14 VAL HG12 . 17617 1 114 . 1 1 14 14 VAL HG13 H 1 0.981 0.000 . 1 . . . A 14 VAL HG13 . 17617 1 115 . 1 1 14 14 VAL HG21 H 1 0.868 0.000 . 1 . . . A 14 VAL HG21 . 17617 1 116 . 1 1 14 14 VAL HG22 H 1 0.868 0.000 . 1 . . . A 14 VAL HG22 . 17617 1 117 . 1 1 14 14 VAL HG23 H 1 0.868 0.000 . 1 . . . A 14 VAL HG23 . 17617 1 118 . 1 1 15 15 LEU H H 1 7.947 0.000 . 1 . . . A 15 LEU H . 17617 1 119 . 1 1 15 15 LEU HA H 1 4.163 0.000 . 1 . . . A 15 LEU HA . 17617 1 120 . 1 1 15 15 LEU HB2 H 1 1.711 0.000 . 2 . . . A 15 LEU HB2 . 17617 1 121 . 1 1 15 15 LEU HB3 H 1 1.711 0.000 . 2 . . . A 15 LEU HB3 . 17617 1 122 . 1 1 15 15 LEU HG H 1 1.483 0.000 . 1 . . . A 15 LEU HG . 17617 1 123 . 1 1 15 15 LEU HD11 H 1 1.168 0.000 . 1 . . . A 15 LEU HD11 . 17617 1 124 . 1 1 15 15 LEU HD12 H 1 1.168 0.000 . 1 . . . A 15 LEU HD12 . 17617 1 125 . 1 1 15 15 LEU HD13 H 1 1.168 0.000 . 1 . . . A 15 LEU HD13 . 17617 1 126 . 1 1 15 15 LEU HD21 H 1 0.782 0.000 . 1 . . . A 15 LEU HD21 . 17617 1 127 . 1 1 15 15 LEU HD22 H 1 0.782 0.000 . 1 . . . A 15 LEU HD22 . 17617 1 128 . 1 1 15 15 LEU HD23 H 1 0.782 0.000 . 1 . . . A 15 LEU HD23 . 17617 1 129 . 1 1 16 16 ARG H H 1 8.046 0.000 . 1 . . . A 16 ARG H . 17617 1 130 . 1 1 16 16 ARG HA H 1 4.204 0.000 . 1 . . . A 16 ARG HA . 17617 1 131 . 1 1 16 16 ARG HB2 H 1 1.895 0.000 . 2 . . . A 16 ARG HB2 . 17617 1 132 . 1 1 16 16 ARG HB3 H 1 1.895 0.000 . 2 . . . A 16 ARG HB3 . 17617 1 133 . 1 1 16 16 ARG HG2 H 1 1.693 0.000 . 2 . . . A 16 ARG HG2 . 17617 1 134 . 1 1 16 16 ARG HG3 H 1 1.540 0.000 . 2 . . . A 16 ARG HG3 . 17617 1 135 . 1 1 16 16 ARG HD2 H 1 3.112 0.000 . 2 . . . A 16 ARG HD2 . 17617 1 136 . 1 1 16 16 ARG HD3 H 1 3.112 0.000 . 2 . . . A 16 ARG HD3 . 17617 1 137 . 1 1 16 16 ARG HH21 H 1 7.106 0.000 . 2 . . . A 16 ARG HH21 . 17617 1 138 . 1 1 16 16 ARG HH22 H 1 7.106 0.000 . 2 . . . A 16 ARG HH22 . 17617 1 139 . 1 1 17 17 PRO HA H 1 4.277 0.000 . 1 . . . A 17 PRO HA . 17617 1 140 . 1 1 17 17 PRO HB2 H 1 2.214 0.000 . 2 . . . A 17 PRO HB2 . 17617 1 141 . 1 1 17 17 PRO HB3 H 1 2.214 0.000 . 2 . . . A 17 PRO HB3 . 17617 1 142 . 1 1 17 17 PRO HG2 H 1 2.078 0.000 . 2 . . . A 17 PRO HG2 . 17617 1 143 . 1 1 17 17 PRO HG3 H 1 1.899 0.000 . 2 . . . A 17 PRO HG3 . 17617 1 144 . 1 1 17 17 PRO HD2 H 1 3.562 0.000 . 2 . . . A 17 PRO HD2 . 17617 1 145 . 1 1 17 17 PRO HD3 H 1 3.562 0.000 . 2 . . . A 17 PRO HD3 . 17617 1 146 . 1 1 18 18 LEU H H 1 7.504 0.000 . 1 . . . A 18 LEU H . 17617 1 147 . 1 1 18 18 LEU HA H 1 4.095 0.000 . 1 . . . A 18 LEU HA . 17617 1 148 . 1 1 18 18 LEU HB2 H 1 1.800 0.000 . 2 . . . A 18 LEU HB2 . 17617 1 149 . 1 1 18 18 LEU HB3 H 1 1.707 0.000 . 2 . . . A 18 LEU HB3 . 17617 1 150 . 1 1 18 18 LEU HG H 1 1.110 0.000 . 1 . . . A 18 LEU HG . 17617 1 151 . 1 1 18 18 LEU HD11 H 1 0.828 0.000 . 1 . . . A 18 LEU HD11 . 17617 1 152 . 1 1 18 18 LEU HD12 H 1 0.828 0.000 . 1 . . . A 18 LEU HD12 . 17617 1 153 . 1 1 18 18 LEU HD13 H 1 0.828 0.000 . 1 . . . A 18 LEU HD13 . 17617 1 154 . 1 1 18 18 LEU HD21 H 1 0.779 0.000 . 1 . . . A 18 LEU HD21 . 17617 1 155 . 1 1 18 18 LEU HD22 H 1 0.779 0.000 . 1 . . . A 18 LEU HD22 . 17617 1 156 . 1 1 18 18 LEU HD23 H 1 0.779 0.000 . 1 . . . A 18 LEU HD23 . 17617 1 157 . 1 1 19 19 LYS H H 1 7.987 0.000 . 1 . . . A 19 LYS H . 17617 1 158 . 1 1 19 19 LYS HA H 1 4.057 0.000 . 1 . . . A 19 LYS HA . 17617 1 159 . 1 1 19 19 LYS HB2 H 1 1.838 0.000 . 2 . . . A 19 LYS HB2 . 17617 1 160 . 1 1 19 19 LYS HB3 H 1 1.838 0.000 . 2 . . . A 19 LYS HB3 . 17617 1 161 . 1 1 19 19 LYS HG2 H 1 1.613 0.000 . 2 . . . A 19 LYS HG2 . 17617 1 162 . 1 1 19 19 LYS HG3 H 1 1.613 0.000 . 2 . . . A 19 LYS HG3 . 17617 1 163 . 1 1 19 19 LYS HD2 H 1 1.517 0.000 . 2 . . . A 19 LYS HD2 . 17617 1 164 . 1 1 19 19 LYS HD3 H 1 1.415 0.000 . 2 . . . A 19 LYS HD3 . 17617 1 165 . 1 1 19 19 LYS HE2 H 1 2.875 0.000 . 2 . . . A 19 LYS HE2 . 17617 1 166 . 1 1 19 19 LYS HE3 H 1 2.875 0.000 . 2 . . . A 19 LYS HE3 . 17617 1 167 . 1 1 20 20 THR H H 1 7.655 0.000 . 1 . . . A 20 THR H . 17617 1 168 . 1 1 20 20 THR HA H 1 4.080 0.000 . 1 . . . A 20 THR HA . 17617 1 169 . 1 1 20 20 THR HB H 1 4.219 0.000 . 1 . . . A 20 THR HB . 17617 1 170 . 1 1 20 20 THR HG21 H 1 1.143 0.000 . 1 . . . A 20 THR HG21 . 17617 1 171 . 1 1 20 20 THR HG22 H 1 1.143 0.000 . 1 . . . A 20 THR HG22 . 17617 1 172 . 1 1 20 20 THR HG23 H 1 1.143 0.000 . 1 . . . A 20 THR HG23 . 17617 1 173 . 1 1 21 21 ILE H H 1 7.826 0.000 . 1 . . . A 21 ILE H . 17617 1 174 . 1 1 21 21 ILE HA H 1 3.905 0.000 . 1 . . . A 21 ILE HA . 17617 1 175 . 1 1 21 21 ILE HB H 1 1.871 0.000 . 1 . . . A 21 ILE HB . 17617 1 176 . 1 1 21 21 ILE HG12 H 1 1.579 0.000 . 2 . . . A 21 ILE HG12 . 17617 1 177 . 1 1 21 21 ILE HG13 H 1 1.531 0.000 . 2 . . . A 21 ILE HG13 . 17617 1 178 . 1 1 21 21 ILE HG21 H 1 1.151 0.000 . 1 . . . A 21 ILE HG21 . 17617 1 179 . 1 1 21 21 ILE HG22 H 1 1.151 0.000 . 1 . . . A 21 ILE HG22 . 17617 1 180 . 1 1 21 21 ILE HG23 H 1 1.151 0.000 . 1 . . . A 21 ILE HG23 . 17617 1 181 . 1 1 21 21 ILE HD11 H 1 0.862 0.000 . 1 . . . A 21 ILE HD11 . 17617 1 182 . 1 1 21 21 ILE HD12 H 1 0.862 0.000 . 1 . . . A 21 ILE HD12 . 17617 1 183 . 1 1 21 21 ILE HD13 H 1 0.862 0.000 . 1 . . . A 21 ILE HD13 . 17617 1 184 . 1 1 22 22 LYS H H 1 7.939 0.000 . 1 . . . A 22 LYS H . 17617 1 185 . 1 1 22 22 LYS HA H 1 4.143 0.000 . 1 . . . A 22 LYS HA . 17617 1 186 . 1 1 22 22 LYS HB2 H 1 1.775 0.000 . 2 . . . A 22 LYS HB2 . 17617 1 187 . 1 1 22 22 LYS HB3 H 1 1.775 0.000 . 2 . . . A 22 LYS HB3 . 17617 1 188 . 1 1 22 22 LYS HG2 H 1 1.614 0.000 . 2 . . . A 22 LYS HG2 . 17617 1 189 . 1 1 22 22 LYS HG3 H 1 1.614 0.000 . 2 . . . A 22 LYS HG3 . 17617 1 190 . 1 1 22 22 LYS HD2 H 1 1.472 0.000 . 2 . . . A 22 LYS HD2 . 17617 1 191 . 1 1 22 22 LYS HD3 H 1 1.385 0.000 . 2 . . . A 22 LYS HD3 . 17617 1 192 . 1 1 23 23 ARG H H 1 7.687 0.000 . 1 . . . A 23 ARG H . 17617 1 193 . 1 1 23 23 ARG HA H 1 4.287 0.000 . 1 . . . A 23 ARG HA . 17617 1 194 . 1 1 23 23 ARG HB2 H 1 1.849 0.000 . 2 . . . A 23 ARG HB2 . 17617 1 195 . 1 1 23 23 ARG HB3 H 1 1.849 0.000 . 2 . . . A 23 ARG HB3 . 17617 1 196 . 1 1 23 23 ARG HG2 H 1 1.739 0.000 . 2 . . . A 23 ARG HG2 . 17617 1 197 . 1 1 23 23 ARG HG3 H 1 1.643 0.000 . 2 . . . A 23 ARG HG3 . 17617 1 198 . 1 1 23 23 ARG HD2 H 1 3.120 0.000 . 2 . . . A 23 ARG HD2 . 17617 1 199 . 1 1 23 23 ARG HD3 H 1 3.120 0.000 . 2 . . . A 23 ARG HD3 . 17617 1 200 . 1 1 24 24 LEU H H 1 7.389 0.000 . 1 . . . A 24 LEU H . 17617 1 201 . 1 1 24 24 LEU HA H 1 3.708 0.000 . 1 . . . A 24 LEU HA . 17617 1 202 . 1 1 24 24 LEU HB2 H 1 1.960 0.000 . 2 . . . A 24 LEU HB2 . 17617 1 203 . 1 1 24 24 LEU HB3 H 1 1.960 0.000 . 2 . . . A 24 LEU HB3 . 17617 1 204 . 1 1 24 24 LEU HG H 1 1.558 0.000 . 1 . . . A 24 LEU HG . 17617 1 205 . 1 1 24 24 LEU HD11 H 1 0.858 0.000 . 1 . . . A 24 LEU HD11 . 17617 1 206 . 1 1 24 24 LEU HD12 H 1 0.858 0.000 . 1 . . . A 24 LEU HD12 . 17617 1 207 . 1 1 24 24 LEU HD13 H 1 0.858 0.000 . 1 . . . A 24 LEU HD13 . 17617 1 208 . 1 1 24 24 LEU HD21 H 1 0.788 0.000 . 1 . . . A 24 LEU HD21 . 17617 1 209 . 1 1 24 24 LEU HD22 H 1 0.788 0.000 . 1 . . . A 24 LEU HD22 . 17617 1 210 . 1 1 24 24 LEU HD23 H 1 0.788 0.000 . 1 . . . A 24 LEU HD23 . 17617 1 211 . 1 1 25 25 PRO HA H 1 4.313 0.000 . 1 . . . A 25 PRO HA . 17617 1 212 . 1 1 25 25 PRO HB2 H 1 2.194 0.000 . 2 . . . A 25 PRO HB2 . 17617 1 213 . 1 1 25 25 PRO HB3 H 1 2.194 0.000 . 2 . . . A 25 PRO HB3 . 17617 1 214 . 1 1 25 25 PRO HG2 H 1 1.954 0.000 . 2 . . . A 25 PRO HG2 . 17617 1 215 . 1 1 25 25 PRO HG3 H 1 1.954 0.000 . 2 . . . A 25 PRO HG3 . 17617 1 216 . 1 1 25 25 PRO HD2 H 1 3.727 0.000 . 2 . . . A 25 PRO HD2 . 17617 1 217 . 1 1 25 25 PRO HD3 H 1 3.513 0.000 . 2 . . . A 25 PRO HD3 . 17617 1 218 . 1 1 26 26 LYS H H 1 7.870 0.000 . 1 . . . A 26 LYS H . 17617 1 219 . 1 1 26 26 LYS HA H 1 4.227 0.000 . 1 . . . A 26 LYS HA . 17617 1 220 . 1 1 26 26 LYS HB2 H 1 1.775 0.000 . 2 . . . A 26 LYS HB2 . 17617 1 221 . 1 1 26 26 LYS HB3 H 1 1.775 0.000 . 2 . . . A 26 LYS HB3 . 17617 1 222 . 1 1 26 26 LYS HG2 H 1 1.697 0.000 . 2 . . . A 26 LYS HG2 . 17617 1 223 . 1 1 26 26 LYS HG3 H 1 1.631 0.000 . 2 . . . A 26 LYS HG3 . 17617 1 224 . 1 1 26 26 LYS HD2 H 1 1.381 0.000 . 2 . . . A 26 LYS HD2 . 17617 1 225 . 1 1 26 26 LYS HD3 H 1 1.381 0.000 . 2 . . . A 26 LYS HD3 . 17617 1 226 . 1 1 27 27 LEU H H 1 7.685 0.000 . 1 . . . A 27 LEU H . 17617 1 227 . 1 1 27 27 LEU HA H 1 4.472 0.000 . 1 . . . A 27 LEU HA . 17617 1 228 . 1 1 27 27 LEU HG H 1 1.454 0.000 . 1 . . . A 27 LEU HG . 17617 1 229 . 1 1 27 27 LEU HD11 H 1 0.862 0.000 . 1 . . . A 27 LEU HD11 . 17617 1 230 . 1 1 27 27 LEU HD12 H 1 0.862 0.000 . 1 . . . A 27 LEU HD12 . 17617 1 231 . 1 1 27 27 LEU HD13 H 1 0.862 0.000 . 1 . . . A 27 LEU HD13 . 17617 1 232 . 1 1 27 27 LEU HD21 H 1 0.804 0.000 . 1 . . . A 27 LEU HD21 . 17617 1 233 . 1 1 27 27 LEU HD22 H 1 0.804 0.000 . 1 . . . A 27 LEU HD22 . 17617 1 234 . 1 1 27 27 LEU HD23 H 1 0.804 0.000 . 1 . . . A 27 LEU HD23 . 17617 1 stop_ save_