data_5837 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5837 _Entry.Title ; Structure of a peptide derived from the voltage gated Na+ channel and its selective interaction with local anesthetic as determined by NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-18 _Entry.Accession_date 2003-06-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Leonardo Fraceto . F. . 5837 2 Clovis Nakaie . R. . 5837 3 Alberto Spisni . . . 5837 4 Eneida 'de Paula' . . . 5837 5 Thelma Pertinhez . A. . 5837 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5837 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 163 5837 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 . . 2008-06-27 . update BMRB 'update entry citation' 5837 2 . . 2006-01-23 . original author 'original release' 5837 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5837 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16687202 _Citation.Full_citation . _Citation.Title ; Interaction of local anesthetics with a peptide encompassing the IV/S4-S5 linker of the Na+ channel. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _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 29 _Citation.Page_last 39 _Citation.Year 2006 _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 Leonardo Fraceto . F. . 5837 1 2 Sergio Oyama . . Jr. 5837 1 3 Clovis Nakaie . R. . 5837 1 4 Alberto Spisni . . . 5837 1 5 Eneida 'de Paula' . . . 5837 1 6 Thelma Pertinhez . A. . 5837 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'local anesthetic' 5837 1 'Na+ channel' 5837 1 NMR 5837 1 interaction 5837 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Na+_Sodium_Channel _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Na+_Sodium_Channel _Assembly.Entry_ID 5837 _Assembly.ID 1 _Assembly.Name 'Sodium Channel' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5837 1 stop_ 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 'Sodium channel subunit 4' 1 $Chan . . . native . . . . . 5837 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Sodium Channel' system 5837 1 'Na+ Sodium Channel' abbreviation 5837 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chan _Entity.Sf_category entity _Entity.Sf_framecode Chan _Entity.Entry_ID 5837 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Sodium Channel' _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 ; KGIRTLLFALMMSLPALFNI G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BAA07195 . "sodium channel alpha subunit, partial [Takifugu rubripes]" . . . . . 76.19 1717 100.00 100.00 3.48e+00 . . . . 5837 1 2 no DBJ BAA78033 . "sodium channel [Homo sapiens]" . . . . . 100.00 1980 100.00 100.00 1.03e-03 . . . . 5837 1 3 no DBJ BAA90445 . "voltage-gated sodium channel alpha subunit [Homo sapiens]" . . . . . 100.00 364 100.00 100.00 1.46e-03 . . . . 5837 1 4 no DBJ BAA90446 . "voltage-gated sodium channel alpha subunit [Pan troglodytes]" . . . . . 100.00 364 100.00 100.00 1.46e-03 . . . . 5837 1 5 no DBJ BAA90447 . "voltage-gated sodium channel alpha subunit [Gorilla gorilla]" . . . . . 100.00 364 100.00 100.00 1.46e-03 . . . . 5837 1 6 no EMBL CAA25587 . "unnamed protein product [Electrophorus electricus]" . . . . . 100.00 1820 100.00 100.00 1.65e-03 . . . . 5837 1 7 no EMBL CAA27286 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 2009 100.00 100.00 9.99e-04 . . . . 5837 1 8 no EMBL CAA27287 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 2005 100.00 100.00 1.03e-03 . . . . 5837 1 9 no EMBL CAA46439 . "sodium channel [Homo sapiens]" . . . . . 100.00 423 100.00 100.00 1.94e-03 . . . . 5837 1 10 no EMBL CAA58042 . "sodium channel alpha subunit [Homo sapiens]" . . . . . 100.00 1977 100.00 100.00 1.02e-03 . . . . 5837 1 11 no GB AAA18895 . "voltage-gated sodium channel [Homo sapiens]" . . . . . 100.00 2005 100.00 100.00 1.09e-03 . . . . 5837 1 12 no GB AAA41682 . "voltage-sensitive sodium channel alpha subunit [Rattus norvegicus]" . . . . . 100.00 1840 100.00 100.00 1.01e-03 . . . . 5837 1 13 no GB AAA42114 . "sodium channel alpha-subunit [Rattus norvegicus]" . . . . . 100.00 2019 100.00 100.00 1.34e-03 . . . . 5837 1 14 no GB AAA58644 . "sodium channel alpha subunit [Homo sapiens]" . . . . . 100.00 2016 100.00 100.00 1.34e-03 . . . . 5837 1 15 no GB AAA60554 . "sodium channel alpha subunit [Homo sapiens]" . . . . . 100.00 1836 100.00 100.00 1.33e-03 . . . . 5837 1 16 no PRF 1012288A . "protein,Na channel" . . . . . 100.00 1820 100.00 100.00 1.65e-03 . . . . 5837 1 17 no PRF 1204264A . "Na channel I protein" . . . . . 100.00 2009 100.00 100.00 9.99e-04 . . . . 5837 1 18 no PRF 1204264B . "Na channel II protein" . . . . . 100.00 2005 100.00 100.00 1.03e-03 . . . . 5837 1 19 no PRF 2117364A . "voltage-gated Na channel NaCh6" . . . . . 100.00 1976 100.00 100.00 8.33e-04 . . . . 5837 1 20 no PRF 2203417A . "voltage gated Na channel Scn8a" . . . . . 100.00 1732 100.00 100.00 2.16e-03 . . . . 5837 1 21 no REF NP_000325 . "sodium channel protein type 4 subunit alpha [Homo sapiens]" . . . . . 100.00 1836 100.00 100.00 1.35e-03 . . . . 5837 1 22 no REF NP_000326 . "sodium channel protein type 5 subunit alpha isoform b [Homo sapiens]" . . . . . 100.00 2015 100.00 100.00 1.37e-03 . . . . 5837 1 23 no REF NP_001002994 . "sodium channel protein type 5 subunit alpha [Canis lupus familiaris]" . . . . . 100.00 2013 100.00 100.00 1.34e-03 . . . . 5837 1 24 no REF NP_001003203 . "sodium channel protein type 10 subunit alpha [Canis lupus familiaris]" . . . . . 100.00 1962 100.00 100.00 1.09e-03 . . . . 5837 1 25 no REF NP_001034914 . "sodium channel protein type 4 subunit alpha A [Danio rerio]" . . . . . 100.00 1829 100.00 100.00 2.58e-03 . . . . 5837 1 26 no SP O08562 . "RecName: Full=Sodium channel protein type 9 subunit alpha; AltName: Full=Peripheral sodium channel 1; Short=PN1; AltName: Full=" . . . . . 100.00 1984 100.00 100.00 1.01e-03 . . . . 5837 1 27 no SP O46669 . "RecName: Full=Sodium channel protein type 10 subunit alpha; AltName: Full=NaNG; AltName: Full=Sodium channel protein type X sub" . . . . . 100.00 1962 100.00 100.00 1.09e-03 . . . . 5837 1 28 no SP O88420 . "RecName: Full=Sodium channel protein type 8 subunit alpha; AltName: Full=Peripheral nerve protein type 4; Short=PN4; AltName: F" . . . . . 100.00 1978 100.00 100.00 1.14e-03 . . . . 5837 1 29 no SP P02719 . "RecName: Full=Sodium channel protein; AltName: Full=Na(+) channel [Electrophorus electricus]" . . . . . 100.00 1820 100.00 100.00 1.65e-03 . . . . 5837 1 30 no SP P04774 . "RecName: Full=Sodium channel protein type 1 subunit alpha; AltName: Full=Sodium channel protein brain I subunit alpha; AltName:" . . . . . 100.00 2009 100.00 100.00 9.99e-04 . . . . 5837 1 31 no TPG DAA17127 . "TPA: voltage-gated sodium channel type V alpha [Bos taurus]" . . . . . 100.00 2022 100.00 100.00 1.37e-03 . . . . 5837 1 32 no TPG DAA17236 . "TPA: tetrodotoxin-resistant voltage-gated sodium channel-like [Bos taurus]" . . . . . 100.00 1973 100.00 100.00 2.57e-03 . . . . 5837 1 33 no TPG DAA30006 . "TPA: sodium channel, voltage gated, type VIII, alpha subunit [Bos taurus]" . . . . . 100.00 1980 100.00 100.00 1.06e-03 . . . . 5837 1 34 no TPG DAA32687 . "TPA: sodium channel, voltage-gated, type IX, alpha subunit [Bos taurus]" . . . . . 100.00 1987 100.00 100.00 1.03e-03 . . . . 5837 1 35 no TPG DAA32692 . "TPA: sodium channel, voltage-gated, type II, alpha subunit [Bos taurus]" . . . . . 100.00 2006 100.00 100.00 1.04e-03 . . . . 5837 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sodium Channel' common 5837 1 Chan abbreviation 5837 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 . 5837 1 2 . GLY . 5837 1 3 . ILE . 5837 1 4 . ARG . 5837 1 5 . THR . 5837 1 6 . LEU . 5837 1 7 . LEU . 5837 1 8 . PHE . 5837 1 9 . ALA . 5837 1 10 . LEU . 5837 1 11 . MET . 5837 1 12 . MET . 5837 1 13 . SER . 5837 1 14 . LEU . 5837 1 15 . PRO . 5837 1 16 . ALA . 5837 1 17 . LEU . 5837 1 18 . PHE . 5837 1 19 . ASN . 5837 1 20 . ILE . 5837 1 21 . GLY . 5837 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 5837 1 . GLY 2 2 5837 1 . ILE 3 3 5837 1 . ARG 4 4 5837 1 . THR 5 5 5837 1 . LEU 6 6 5837 1 . LEU 7 7 5837 1 . PHE 8 8 5837 1 . ALA 9 9 5837 1 . LEU 10 10 5837 1 . MET 11 11 5837 1 . MET 12 12 5837 1 . SER 13 13 5837 1 . LEU 14 14 5837 1 . PRO 15 15 5837 1 . ALA 16 16 5837 1 . LEU 17 17 5837 1 . PHE 18 18 5837 1 . ASN 19 19 5837 1 . ILE 20 20 5837 1 . GLY 21 21 5837 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 5837 _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 $Chan . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5837 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 5837 _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 $Chan . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5837 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Sodium Channel' . . . 1 $Chan . . 1.0 . . mM . . . . 5837 1 2 trifluethanol . . . . . . . 30 . . % . . . . 5837 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5837 _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 4.1 0.1 pH 5837 1 temperature 293 0.1 K 5837 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 5837 _Software.ID 1 _Software.Name Felix _Software.Version 2000 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5837 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5837 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5837 _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 NMR_spectrometer_1 Varian INOVA . 600 . . . 5837 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 5837 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 5837 _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 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 4 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 5 15N-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 6 DOSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5837 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5837 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name DOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'triple-resonance probe' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5837 _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 0.0 internal direct 1.0 . . . . . . . . . 5837 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5837 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5837 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 4.13 0.01 . 1 . . . . . . . . 5837 1 2 . 1 1 1 1 LYS HB2 H 1 1.96 0.01 . 1 . . . . . . . . 5837 1 3 . 1 1 1 1 LYS HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5837 1 4 . 1 1 1 1 LYS HG2 H 1 1.54 0.01 . 1 . . . . . . . . 5837 1 5 . 1 1 1 1 LYS HG3 H 1 1.26 0.01 . 1 . . . . . . . . 5837 1 6 . 1 1 1 1 LYS HD2 H 1 1.77 0.01 . 1 . . . . . . . . 5837 1 7 . 1 1 1 1 LYS HD3 H 1 1.77 0.01 . 1 . . . . . . . . 5837 1 8 . 1 1 1 1 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 5837 1 9 . 1 1 1 1 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 5837 1 10 . 1 1 2 2 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 5837 1 11 . 1 1 2 2 GLY HA2 H 1 4.30 0.01 . 1 . . . . . . . . 5837 1 12 . 1 1 2 2 GLY HA3 H 1 4.01 0.01 . 1 . . . . . . . . 5837 1 13 . 1 1 3 3 ILE H H 1 8.36 0.01 . 1 . . . . . . . . 5837 1 14 . 1 1 3 3 ILE HA H 1 4.13 0.01 . 1 . . . . . . . . 5837 1 15 . 1 1 3 3 ILE HB H 1 1.96 0.01 . 1 . . . . . . . . 5837 1 16 . 1 1 3 3 ILE HG12 H 1 1.55 0.01 . 1 . . . . . . . . 5837 1 17 . 1 1 3 3 ILE HG13 H 1 1.55 0.01 . 1 . . . . . . . . 5837 1 18 . 1 1 3 3 ILE HG21 H 1 1.02 0.01 . 1 . . . . . . . . 5837 1 19 . 1 1 3 3 ILE HG22 H 1 1.02 0.01 . 1 . . . . . . . . 5837 1 20 . 1 1 3 3 ILE HG23 H 1 1.02 0.01 . 1 . . . . . . . . 5837 1 21 . 1 1 3 3 ILE HD11 H 1 1.37 0.01 . 1 . . . . . . . . 5837 1 22 . 1 1 3 3 ILE HD12 H 1 1.37 0.01 . 1 . . . . . . . . 5837 1 23 . 1 1 3 3 ILE HD13 H 1 1.37 0.01 . 1 . . . . . . . . 5837 1 24 . 1 1 4 4 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 5837 1 25 . 1 1 4 4 ARG HA H 1 4.05 0.01 . 1 . . . . . . . . 5837 1 26 . 1 1 4 4 ARG HB2 H 1 1.93 0.01 . 1 . . . . . . . . 5837 1 27 . 1 1 4 4 ARG HB3 H 1 1.80 0.01 . 1 . . . . . . . . 5837 1 28 . 1 1 4 4 ARG HG2 H 1 1.66 0.01 . 1 . . . . . . . . 5837 1 29 . 1 1 4 4 ARG HG3 H 1 1.66 0.01 . 1 . . . . . . . . 5837 1 30 . 1 1 4 4 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 5837 1 31 . 1 1 4 4 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 5837 1 32 . 1 1 4 4 ARG HH11 H 1 7.18 0.01 . 2 . . . . . . . . 5837 1 33 . 1 1 4 4 ARG HH21 H 1 7.18 0.01 . 2 . . . . . . . . 5837 1 34 . 1 1 5 5 THR H H 1 7.53 0.01 . 1 . . . . . . . . 5837 1 35 . 1 1 5 5 THR HA H 1 4.07 0.01 . 1 . . . . . . . . 5837 1 36 . 1 1 5 5 THR HB H 1 4.26 0.01 . 1 . . . . . . . . 5837 1 37 . 1 1 5 5 THR HG21 H 1 1.33 0.01 . 1 . . . . . . . . 5837 1 38 . 1 1 5 5 THR HG22 H 1 1.33 0.01 . 1 . . . . . . . . 5837 1 39 . 1 1 5 5 THR HG23 H 1 1.33 0.01 . 1 . . . . . . . . 5837 1 40 . 1 1 6 6 LEU H H 1 7.48 0.01 . 1 . . . . . . . . 5837 1 41 . 1 1 6 6 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 5837 1 42 . 1 1 6 6 LEU HB2 H 1 1.89 0.01 . 1 . . . . . . . . 5837 1 43 . 1 1 6 6 LEU HB3 H 1 1.89 0.01 . 1 . . . . . . . . 5837 1 44 . 1 1 6 6 LEU HG H 1 1.68 0.01 . 1 . . . . . . . . 5837 1 45 . 1 1 6 6 LEU HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 46 . 1 1 6 6 LEU HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 47 . 1 1 6 6 LEU HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 48 . 1 1 6 6 LEU HD21 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 49 . 1 1 6 6 LEU HD22 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 50 . 1 1 6 6 LEU HD23 H 1 0.95 0.01 . 1 . . . . . . . . 5837 1 51 . 1 1 7 7 LEU H H 1 8.21 0.01 . 1 . . . . . . . . 5837 1 52 . 1 1 7 7 LEU HA H 1 4.09 0.01 . 1 . . . . . . . . 5837 1 53 . 1 1 7 7 LEU HB2 H 1 1.82 0.01 . 1 . . . . . . . . 5837 1 54 . 1 1 7 7 LEU HB3 H 1 1.82 0.01 . 1 . . . . . . . . 5837 1 55 . 1 1 7 7 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5837 1 56 . 1 1 7 7 LEU HD11 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 57 . 1 1 7 7 LEU HD12 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 58 . 1 1 7 7 LEU HD13 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 59 . 1 1 7 7 LEU HD21 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 60 . 1 1 7 7 LEU HD22 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 61 . 1 1 7 7 LEU HD23 H 1 0.93 0.01 . 1 . . . . . . . . 5837 1 62 . 1 1 8 8 PHE H H 1 8.03 0.01 . 1 . . . . . . . . 5837 1 63 . 1 1 8 8 PHE HA H 1 4.25 0.01 . 1 . . . . . . . . 5837 1 64 . 1 1 8 8 PHE HB2 H 1 3.24 0.01 . 1 . . . . . . . . 5837 1 65 . 1 1 8 8 PHE HB3 H 1 3.24 0.01 . 1 . . . . . . . . 5837 1 66 . 1 1 8 8 PHE HD1 H 1 7.22 0.01 . 1 . . . . . . . . 5837 1 67 . 1 1 8 8 PHE HD2 H 1 7.22 0.01 . 1 . . . . . . . . 5837 1 68 . 1 1 8 8 PHE HE1 H 1 7.28 0.01 . 1 . . . . . . . . 5837 1 69 . 1 1 8 8 PHE HE2 H 1 7.28 0.01 . 1 . . . . . . . . 5837 1 70 . 1 1 9 9 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 5837 1 71 . 1 1 9 9 ALA HA H 1 3.96 0.01 . 1 . . . . . . . . 5837 1 72 . 1 1 9 9 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 5837 1 73 . 1 1 9 9 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 5837 1 74 . 1 1 9 9 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 5837 1 75 . 1 1 10 10 LEU H H 1 8.50 0.01 . 1 . . . . . . . . 5837 1 76 . 1 1 10 10 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 5837 1 77 . 1 1 10 10 LEU HB2 H 1 1.93 0.01 . 1 . . . . . . . . 5837 1 78 . 1 1 10 10 LEU HB3 H 1 1.81 0.01 . 1 . . . . . . . . 5837 1 79 . 1 1 10 10 LEU HG H 1 1.67 0.01 . 1 . . . . . . . . 5837 1 80 . 1 1 10 10 LEU HD11 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 81 . 1 1 10 10 LEU HD12 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 82 . 1 1 10 10 LEU HD13 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 83 . 1 1 10 10 LEU HD21 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 84 . 1 1 10 10 LEU HD22 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 85 . 1 1 10 10 LEU HD23 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 86 . 1 1 11 11 MET H H 1 8.46 0.01 . 1 . . . . . . . . 5837 1 87 . 1 1 11 11 MET HA H 1 4.04 0.01 . 1 . . . . . . . . 5837 1 88 . 1 1 11 11 MET HB2 H 1 2.66 0.01 . 1 . . . . . . . . 5837 1 89 . 1 1 11 11 MET HB3 H 1 2.41 0.01 . 1 . . . . . . . . 5837 1 90 . 1 1 11 11 MET HG2 H 1 2.16 0.01 . 1 . . . . . . . . 5837 1 91 . 1 1 11 11 MET HG3 H 1 1.99 0.01 . 1 . . . . . . . . 5837 1 92 . 1 1 12 12 MET H H 1 7.99 0.01 . 1 . . . . . . . . 5837 1 93 . 1 1 12 12 MET HA H 1 4.37 0.01 . 1 . . . . . . . . 5837 1 94 . 1 1 12 12 MET HB2 H 1 2.25 0.01 . 1 . . . . . . . . 5837 1 95 . 1 1 12 12 MET HB3 H 1 2.15 0.01 . 1 . . . . . . . . 5837 1 96 . 1 1 12 12 MET HG2 H 1 1.99 0.01 . 1 . . . . . . . . 5837 1 97 . 1 1 12 12 MET HG3 H 1 1.99 0.01 . 1 . . . . . . . . 5837 1 98 . 1 1 13 13 SER H H 1 7.81 0.01 . 1 . . . . . . . . 5837 1 99 . 1 1 13 13 SER HA H 1 4.52 0.01 . 1 . . . . . . . . 5837 1 100 . 1 1 13 13 SER HB2 H 1 4.04 0.01 . 1 . . . . . . . . 5837 1 101 . 1 1 13 13 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . 5837 1 102 . 1 1 14 14 LEU H H 1 7.92 0.01 . 1 . . . . . . . . 5837 1 103 . 1 1 14 14 LEU HA H 1 4.42 0.01 . 1 . . . . . . . . 5837 1 104 . 1 1 14 14 LEU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5837 1 105 . 1 1 14 14 LEU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5837 1 106 . 1 1 14 14 LEU HG H 1 1.53 0.01 . 1 . . . . . . . . 5837 1 107 . 1 1 14 14 LEU HD11 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 108 . 1 1 14 14 LEU HD12 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 109 . 1 1 14 14 LEU HD13 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 110 . 1 1 14 14 LEU HD21 H 1 0.89 0.01 . 1 . . . . . . . . 5837 1 111 . 1 1 14 14 LEU HD22 H 1 0.89 0.01 . 1 . . . . . . . . 5837 1 112 . 1 1 14 14 LEU HD23 H 1 0.89 0.01 . 1 . . . . . . . . 5837 1 113 . 1 1 15 15 PRO HA H 1 4.31 0.01 . 1 . . . . . . . . 5837 1 114 . 1 1 15 15 PRO HB2 H 1 2.35 0.01 . 1 . . . . . . . . 5837 1 115 . 1 1 15 15 PRO HB3 H 1 2.13 0.01 . 1 . . . . . . . . 5837 1 116 . 1 1 15 15 PRO HG2 H 1 1.96 0.01 . 1 . . . . . . . . 5837 1 117 . 1 1 15 15 PRO HG3 H 1 1.88 0.01 . 1 . . . . . . . . 5837 1 118 . 1 1 15 15 PRO HD2 H 1 3.72 0.01 . 1 . . . . . . . . 5837 1 119 . 1 1 15 15 PRO HD3 H 1 3.57 0.01 . 1 . . . . . . . . 5837 1 120 . 1 1 16 16 ALA H H 1 7.60 0.01 . 1 . . . . . . . . 5837 1 121 . 1 1 16 16 ALA HA H 1 4.25 0.01 . 1 . . . . . . . . 5837 1 122 . 1 1 16 16 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 5837 1 123 . 1 1 16 16 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 5837 1 124 . 1 1 16 16 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 5837 1 125 . 1 1 17 17 LEU H H 1 7.89 0.01 . 1 . . . . . . . . 5837 1 126 . 1 1 17 17 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 5837 1 127 . 1 1 17 17 LEU HB2 H 1 1.68 0.01 . 1 . . . . . . . . 5837 1 128 . 1 1 17 17 LEU HB3 H 1 1.60 0.01 . 1 . . . . . . . . 5837 1 129 . 1 1 17 17 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 5837 1 130 . 1 1 17 17 LEU HD11 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 131 . 1 1 17 17 LEU HD12 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 132 . 1 1 17 17 LEU HD13 H 1 0.87 0.01 . 1 . . . . . . . . 5837 1 133 . 1 1 17 17 LEU HD21 H 1 0.80 0.01 . 1 . . . . . . . . 5837 1 134 . 1 1 17 17 LEU HD22 H 1 0.80 0.01 . 1 . . . . . . . . 5837 1 135 . 1 1 17 17 LEU HD23 H 1 0.80 0.01 . 1 . . . . . . . . 5837 1 136 . 1 1 18 18 PHE H H 1 7.99 0.01 . 1 . . . . . . . . 5837 1 137 . 1 1 18 18 PHE HA H 1 4.50 0.01 . 1 . . . . . . . . 5837 1 138 . 1 1 18 18 PHE HB2 H 1 3.27 0.01 . 1 . . . . . . . . 5837 1 139 . 1 1 18 18 PHE HB3 H 1 3.01 0.01 . 1 . . . . . . . . 5837 1 140 . 1 1 18 18 PHE HD1 H 1 7.26 0.01 . 1 . . . . . . . . 5837 1 141 . 1 1 18 18 PHE HD2 H 1 7.26 0.01 . 1 . . . . . . . . 5837 1 142 . 1 1 18 18 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 5837 1 143 . 1 1 18 18 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 5837 1 144 . 1 1 19 19 ASN H H 1 7.92 0.01 . 1 . . . . . . . . 5837 1 145 . 1 1 19 19 ASN HA H 1 4.72 0.01 . 1 . . . . . . . . 5837 1 146 . 1 1 19 19 ASN HB2 H 1 2.96 0.01 . 1 . . . . . . . . 5837 1 147 . 1 1 19 19 ASN HB3 H 1 2.82 0.01 . 1 . . . . . . . . 5837 1 148 . 1 1 19 19 ASN HD21 H 1 7.55 0.01 . 1 . . . . . . . . 5837 1 149 . 1 1 19 19 ASN HD22 H 1 6.77 0.01 . 1 . . . . . . . . 5837 1 150 . 1 1 20 20 ILE H H 1 7.96 0.01 . 1 . . . . . . . . 5837 1 151 . 1 1 20 20 ILE HA H 1 4.14 0.01 . 1 . . . . . . . . 5837 1 152 . 1 1 20 20 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 5837 1 153 . 1 1 20 20 ILE HG12 H 1 1.60 0.01 . 1 . . . . . . . . 5837 1 154 . 1 1 20 20 ILE HG13 H 1 1.28 0.01 . 1 . . . . . . . . 5837 1 155 . 1 1 20 20 ILE HG21 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 156 . 1 1 20 20 ILE HG22 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 157 . 1 1 20 20 ILE HG23 H 1 0.97 0.01 . 1 . . . . . . . . 5837 1 158 . 1 1 20 20 ILE HD11 H 1 1.28 0.01 . 1 . . . . . . . . 5837 1 159 . 1 1 20 20 ILE HD12 H 1 1.28 0.01 . 1 . . . . . . . . 5837 1 160 . 1 1 20 20 ILE HD13 H 1 1.28 0.01 . 1 . . . . . . . . 5837 1 161 . 1 1 21 21 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 5837 1 162 . 1 1 21 21 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 5837 1 163 . 1 1 21 21 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 5837 1 stop_ save_