data_4257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4257 _Entry.Title ; (52-96)C-Terminal Domain of the HIV-1 Regulatory Protein VPR ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1998-10-28 _Entry.Accession_date 1998-10-28 _Entry.Last_release_date 1999-11-23 _Entry.Original_release_date 1999-11-23 _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 W. Schuler . . . 4257 2 H. 'de Rocquigny' . . . 4257 3 Y. Baudat . . . 4257 4 J. Sire . . . 4257 5 B. Roques . P. . 4257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4257 coupling_constants 1 4257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 377 4257 'coupling constants' 26 4257 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 . . 1999-11-23 1998-10-28 original author . 4257 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4257 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99126539 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Structure of the (52-96) C-Terminal Domain of the HIV-1 Regulatory Protein Vpr : Molecular Insights into its Biological Functions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 285 _Citation.Journal_issue 5 _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 2105 _Citation.Page_last 2117 _Citation.Year 1999 _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 W. Schuler . . . 4257 1 2 K. Wecker . . . 4257 1 3 H. 'de Rocquigny' . . . 4257 1 4 Y. Baudat . . . 4257 1 5 J. Sire . . . 4257 1 6 B. Roques . P. . 4257 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'helical domain' 4257 1 leucine-zipper 4257 1 'regulatory protein' 4257 1 stop_ save_ save_cit1 _Citation.Sf_category citations _Citation.Sf_framecode cit1 _Citation.Entry_ID 4257 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Bruker Spectrospin, Karlsruhe, Germany' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_cit2 _Citation.Sf_category citations _Citation.Sf_framecode cit2 _Citation.Entry_ID 4257 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'MSI Molecular Simulations Inc.' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Vpr_HIV-1_(LAI) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Vpr_HIV-1_(LAI) _Assembly.Entry_ID 4257 _Assembly.ID 1 _Assembly.Name Vpr_HIV-1_(LAI) _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 'fully reduced' _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 4257 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 Vpr_HIV-1_(LAI) 1 $Vpr_HIV-1_(LAI) . . . native . . . . . 4257 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Vpr abbreviation 4257 1 Vpr_HIV-1_(LAI) system 4257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Vpr_HIV-1_(LAI) _Entity.Sf_category entity _Entity.Sf_framecode Vpr_HIV-1_(LAI) _Entity.Entry_ID 4257 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Vpr_HIV-1_(LAI) _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 ; DTWTGVEALIRILQQLLFIH FRIGCRHSRIGIIQQRRTRN GASKS ; _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16461 . Vpr(52-96) . . . . . 100.00 45 97.78 97.78 4.13e-21 . . . . 4257 1 2 no PDB 1ESX . "1h, 15n And 13c Structure Of The Hiv-1 Regulatory Protein Vpr : Comparison With The N-and C-terminal Domain Structure, (1-51)vp" . . . . . 100.00 96 100.00 100.00 2.37e-22 . . . . 4257 1 3 no PDB 1M8L . "Nmr Structure Of The Hiv-1 Regulatory Protein Vpr" . . . . . 100.00 96 100.00 100.00 2.37e-22 . . . . 4257 1 4 no PDB 1VPC . "C-Terminal Domain (52-96) Of The Hiv-1 Regulatory Protein Vpr, Nmr, 1 Structure" . . . . . 100.00 45 100.00 100.00 2.68e-22 . . . . 4257 1 5 no PDB 1X9V . "Dimeric Structure Of The C-Terminal Domain Of Vpr" . . . . . 100.00 45 100.00 100.00 2.68e-22 . . . . 4257 1 6 no GB AAA81039 . "VPR protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 100.00 100.00 2.37e-22 . . . . 4257 1 7 no GB AAX22726 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.78 100.00 9.83e-22 . . . . 4257 1 8 no GB AET05947 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 100.00 96 97.78 100.00 9.11e-22 . . . . 4257 1 9 no GB AGC36856 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 73.33 96 96.97 100.00 3.60e-13 . . . . 4257 1 10 no SP Q73369 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 100.00 96 100.00 100.00 2.37e-22 . . . . 4257 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Vpr abbreviation 4257 1 Vpr_HIV-1_(LAI) common 4257 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 52 ASP . 4257 1 2 53 THR . 4257 1 3 54 TRP . 4257 1 4 55 THR . 4257 1 5 56 GLY . 4257 1 6 57 VAL . 4257 1 7 58 GLU . 4257 1 8 59 ALA . 4257 1 9 60 LEU . 4257 1 10 61 ILE . 4257 1 11 62 ARG . 4257 1 12 63 ILE . 4257 1 13 64 LEU . 4257 1 14 65 GLN . 4257 1 15 66 GLN . 4257 1 16 67 LEU . 4257 1 17 68 LEU . 4257 1 18 69 PHE . 4257 1 19 70 ILE . 4257 1 20 71 HIS . 4257 1 21 72 PHE . 4257 1 22 73 ARG . 4257 1 23 74 ILE . 4257 1 24 75 GLY . 4257 1 25 76 CYS . 4257 1 26 77 ARG . 4257 1 27 78 HIS . 4257 1 28 79 SER . 4257 1 29 80 ARG . 4257 1 30 81 ILE . 4257 1 31 82 GLY . 4257 1 32 83 ILE . 4257 1 33 84 ILE . 4257 1 34 85 GLN . 4257 1 35 86 GLN . 4257 1 36 87 ARG . 4257 1 37 88 ARG . 4257 1 38 89 THR . 4257 1 39 90 ARG . 4257 1 40 91 ASN . 4257 1 41 92 GLY . 4257 1 42 93 ALA . 4257 1 43 94 SER . 4257 1 44 95 LYS . 4257 1 45 96 SER . 4257 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 . ASP 1 1 4257 1 . THR 2 2 4257 1 . TRP 3 3 4257 1 . THR 4 4 4257 1 . GLY 5 5 4257 1 . VAL 6 6 4257 1 . GLU 7 7 4257 1 . ALA 8 8 4257 1 . LEU 9 9 4257 1 . ILE 10 10 4257 1 . ARG 11 11 4257 1 . ILE 12 12 4257 1 . LEU 13 13 4257 1 . GLN 14 14 4257 1 . GLN 15 15 4257 1 . LEU 16 16 4257 1 . LEU 17 17 4257 1 . PHE 18 18 4257 1 . ILE 19 19 4257 1 . HIS 20 20 4257 1 . PHE 21 21 4257 1 . ARG 22 22 4257 1 . ILE 23 23 4257 1 . GLY 24 24 4257 1 . CYS 25 25 4257 1 . ARG 26 26 4257 1 . HIS 27 27 4257 1 . SER 28 28 4257 1 . ARG 29 29 4257 1 . ILE 30 30 4257 1 . GLY 31 31 4257 1 . ILE 32 32 4257 1 . ILE 33 33 4257 1 . GLN 34 34 4257 1 . GLN 35 35 4257 1 . ARG 36 36 4257 1 . ARG 37 37 4257 1 . THR 38 38 4257 1 . ARG 39 39 4257 1 . ASN 40 40 4257 1 . GLY 41 41 4257 1 . ALA 42 42 4257 1 . SER 43 43 4257 1 . LYS 44 44 4257 1 . SER 45 45 4257 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 4257 _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 $Vpr_HIV-1_(LAI) . 11706 virus . 'Lentivirus HIV-1' HIV-1 HIV-1 61.0.6.5.001-05 . . Lentivirus HIV-1 LAI . . . . . . . . . . . . . . . . . . . . 4257 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 4257 _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 $Vpr_HIV-1_(LAI) . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4257 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4257 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'low salt conditions' _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 Vpr_HIV-1_(LAI) . . . 1 $Vpr_HIV-1_(LAI) . . 2.0 . . mM . . . . 4257 1 2 DTT . . . . . . . 10.0 . . mM . . . . 4257 1 3 TFE [U-2H] . . . . . . 4.1 . . M . . . . 4257 1 4 D2O . . . . . . . 5.6 . . M . . . . 4257 1 5 H2O . . . . . . . 33.3 . . M . . . . 4257 1 6 TMSP . . . . . . . 0.1 . . mM . . . . 4257 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4257 _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 3.4 0.1 n/a 4257 1 temperature 313 1 K 4257 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4257 _Software.ID 1 _Software.Name UXNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data acquisition' 4257 1 Processing 4257 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $cit1 4257 1 stop_ save_ save_software_two _Software.Sf_category software _Software.Sf_framecode software_two _Software.Entry_ID 4257 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data evaluation' 4257 2 'Data processing' 4257 2 'Structure calculations' 4257 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $cit2 4257 2 stop_ save_ save_software_three _Software.Sf_category software _Software.Sf_framecode software_three _Software.Entry_ID 4257 _Software.ID 3 _Software.Name NMRchitect _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data evaluation' 4257 3 'Data processing' 4257 3 'Structure calculations' 4257 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $cit2 4257 3 stop_ save_ save_software_four _Software.Sf_category software _Software.Sf_framecode software_four _Software.Entry_ID 4257 _Software.ID 4 _Software.Name INSIGHTII _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data evaluation' 4257 4 'Data processing' 4257 4 'Structure calculations' 4257 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $cit2 4257 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4257 _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_one Bruker AMX . 600 . . . 4257 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 4257 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4257 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4257 1 3 E.COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4257 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 4257 _NMR_spec_expt.ID 1 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _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 . 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 4257 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _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 . 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 4257 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name E.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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_one _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4257 _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 TMSP 'methyl protons' . . . . ppm 0.00 internal direct . internal cylindrical parallel_to_Bo . . . . . . 4257 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_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4257 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4257 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 ASP HA H 1 4.24 0.005 . 1 . . . . . . . . 4257 1 2 . 1 1 1 1 ASP HB2 H 1 3.19 0.005 . 1 . . . . . . . . 4257 1 3 . 1 1 1 1 ASP HB3 H 1 3.19 0.005 . 1 . . . . . . . . 4257 1 4 . 1 1 2 2 THR H H 1 8.35 0.005 . 1 . . . . . . . . 4257 1 5 . 1 1 2 2 THR HA H 1 4.18 0.005 . 1 . . . . . . . . 4257 1 6 . 1 1 2 2 THR HB H 1 3.97 0.005 . 1 . . . . . . . . 4257 1 7 . 1 1 2 2 THR HG21 H 1 1.03 0.005 . 1 . . . . . . . . 4257 1 8 . 1 1 2 2 THR HG22 H 1 1.03 0.005 . 1 . . . . . . . . 4257 1 9 . 1 1 2 2 THR HG23 H 1 1.03 0.005 . 1 . . . . . . . . 4257 1 10 . 1 1 3 3 TRP H H 1 7.96 0.005 . 1 . . . . . . . . 4257 1 11 . 1 1 3 3 TRP HA H 1 4.62 0.005 . 1 . . . . . . . . 4257 1 12 . 1 1 3 3 TRP HB2 H 1 3.23 0.005 . 2 . . . . . . . . 4257 1 13 . 1 1 3 3 TRP HB3 H 1 3.19 0.005 . 2 . . . . . . . . 4257 1 14 . 1 1 3 3 TRP HD1 H 1 7.16 0.005 . 1 . . . . . . . . 4257 1 15 . 1 1 3 3 TRP HE1 H 1 9.75 0.005 . 1 . . . . . . . . 4257 1 16 . 1 1 3 3 TRP HE3 H 1 7.48 0.005 . 1 . . . . . . . . 4257 1 17 . 1 1 3 3 TRP HZ2 H 1 7.34 0.005 . 1 . . . . . . . . 4257 1 18 . 1 1 3 3 TRP HZ3 H 1 7.00 0.005 . 1 . . . . . . . . 4257 1 19 . 1 1 3 3 TRP HH2 H 1 7.08 0.005 . 1 . . . . . . . . 4257 1 20 . 1 1 4 4 THR H H 1 7.72 0.005 . 1 . . . . . . . . 4257 1 21 . 1 1 4 4 THR HA H 1 4.01 0.005 . 1 . . . . . . . . 4257 1 22 . 1 1 4 4 THR HB H 1 4.08 0.005 . 1 . . . . . . . . 4257 1 23 . 1 1 4 4 THR HG21 H 1 1.09 0.005 . 1 . . . . . . . . 4257 1 24 . 1 1 4 4 THR HG22 H 1 1.09 0.005 . 1 . . . . . . . . 4257 1 25 . 1 1 4 4 THR HG23 H 1 1.09 0.005 . 1 . . . . . . . . 4257 1 26 . 1 1 5 5 GLY H H 1 7.66 0.005 . 1 . . . . . . . . 4257 1 27 . 1 1 5 5 GLY HA2 H 1 3.70 0.005 . 1 . . . . . . . . 4257 1 28 . 1 1 5 5 GLY HA3 H 1 3.70 0.005 . 1 . . . . . . . . 4257 1 29 . 1 1 6 6 VAL H H 1 7.59 0.005 . 1 . . . . . . . . 4257 1 30 . 1 1 6 6 VAL HA H 1 3.71 0.005 . 1 . . . . . . . . 4257 1 31 . 1 1 6 6 VAL HB H 1 2.00 0.005 . 1 . . . . . . . . 4257 1 32 . 1 1 6 6 VAL HG11 H 1 0.93 0.005 . 2 . . . . . . . . 4257 1 33 . 1 1 6 6 VAL HG12 H 1 0.93 0.005 . 2 . . . . . . . . 4257 1 34 . 1 1 6 6 VAL HG13 H 1 0.93 0.005 . 2 . . . . . . . . 4257 1 35 . 1 1 6 6 VAL HG21 H 1 0.86 0.005 . 2 . . . . . . . . 4257 1 36 . 1 1 6 6 VAL HG22 H 1 0.86 0.005 . 2 . . . . . . . . 4257 1 37 . 1 1 6 6 VAL HG23 H 1 0.86 0.005 . 2 . . . . . . . . 4257 1 38 . 1 1 7 7 GLU H H 1 7.88 0.005 . 1 . . . . . . . . 4257 1 39 . 1 1 7 7 GLU HA H 1 3.78 0.005 . 1 . . . . . . . . 4257 1 40 . 1 1 7 7 GLU HB2 H 1 2.00 0.005 . 2 . . . . . . . . 4257 1 41 . 1 1 7 7 GLU HB3 H 1 1.91 0.005 . 2 . . . . . . . . 4257 1 42 . 1 1 7 7 GLU HG2 H 1 2.32 0.005 . 2 . . . . . . . . 4257 1 43 . 1 1 7 7 GLU HG3 H 1 2.24 0.005 . 2 . . . . . . . . 4257 1 44 . 1 1 8 8 ALA H H 1 7.56 0.005 . 1 . . . . . . . . 4257 1 45 . 1 1 8 8 ALA HA H 1 3.94 0.005 . 1 . . . . . . . . 4257 1 46 . 1 1 8 8 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4257 1 47 . 1 1 8 8 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4257 1 48 . 1 1 8 8 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4257 1 49 . 1 1 9 9 LEU H H 1 7.43 0.005 . 1 . . . . . . . . 4257 1 50 . 1 1 9 9 LEU HA H 1 4.01 0.005 . 1 . . . . . . . . 4257 1 51 . 1 1 9 9 LEU HB2 H 1 1.61 0.005 . 1 . . . . . . . . 4257 1 52 . 1 1 9 9 LEU HB3 H 1 1.61 0.005 . 1 . . . . . . . . 4257 1 53 . 1 1 9 9 LEU HG H 1 1.77 0.005 . 1 . . . . . . . . 4257 1 54 . 1 1 9 9 LEU HD11 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 55 . 1 1 9 9 LEU HD12 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 56 . 1 1 9 9 LEU HD13 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 57 . 1 1 9 9 LEU HD21 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 58 . 1 1 9 9 LEU HD22 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 59 . 1 1 9 9 LEU HD23 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 60 . 1 1 10 10 ILE H H 1 8.06 0.005 . 1 . . . . . . . . 4257 1 61 . 1 1 10 10 ILE HA H 1 3.57 0.005 . 1 . . . . . . . . 4257 1 62 . 1 1 10 10 ILE HB H 1 1.80 0.005 . 1 . . . . . . . . 4257 1 63 . 1 1 10 10 ILE HG12 H 1 1.59 0.005 . 2 . . . . . . . . 4257 1 64 . 1 1 10 10 ILE HG13 H 1 1.12 0.005 . 2 . . . . . . . . 4257 1 65 . 1 1 10 10 ILE HG21 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 66 . 1 1 10 10 ILE HG22 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 67 . 1 1 10 10 ILE HG23 H 1 0.79 0.005 . 1 . . . . . . . . 4257 1 68 . 1 1 10 10 ILE HD11 H 1 0.70 0.005 . 1 . . . . . . . . 4257 1 69 . 1 1 10 10 ILE HD12 H 1 0.70 0.005 . 1 . . . . . . . . 4257 1 70 . 1 1 10 10 ILE HD13 H 1 0.70 0.005 . 1 . . . . . . . . 4257 1 71 . 1 1 11 11 ARG H H 1 7.61 0.005 . 1 . . . . . . . . 4257 1 72 . 1 1 11 11 ARG HA H 1 3.97 0.005 . 1 . . . . . . . . 4257 1 73 . 1 1 11 11 ARG HB2 H 1 1.88 0.005 . 2 . . . . . . . . 4257 1 74 . 1 1 11 11 ARG HB3 H 1 1.83 0.005 . 2 . . . . . . . . 4257 1 75 . 1 1 11 11 ARG HG2 H 1 1.70 0.005 . 2 . . . . . . . . 4257 1 76 . 1 1 11 11 ARG HG3 H 1 1.55 0.005 . 2 . . . . . . . . 4257 1 77 . 1 1 11 11 ARG HD2 H 1 3.03 0.005 . 1 . . . . . . . . 4257 1 78 . 1 1 11 11 ARG HD3 H 1 3.03 0.005 . 1 . . . . . . . . 4257 1 79 . 1 1 11 11 ARG HE H 1 6.96 0.005 . 1 . . . . . . . . 4257 1 80 . 1 1 11 11 ARG HH11 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 81 . 1 1 11 11 ARG HH12 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 82 . 1 1 11 11 ARG HH21 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 83 . 1 1 11 11 ARG HH22 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 84 . 1 1 12 12 ILE H H 1 7.80 0.005 . 1 . . . . . . . . 4257 1 85 . 1 1 12 12 ILE HA H 1 3.69 0.005 . 1 . . . . . . . . 4257 1 86 . 1 1 12 12 ILE HB H 1 1.99 0.005 . 1 . . . . . . . . 4257 1 87 . 1 1 12 12 ILE HG12 H 1 1.69 0.005 . 2 . . . . . . . . 4257 1 88 . 1 1 12 12 ILE HG13 H 1 1.04 0.005 . 2 . . . . . . . . 4257 1 89 . 1 1 12 12 ILE HG21 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 90 . 1 1 12 12 ILE HG22 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 91 . 1 1 12 12 ILE HG23 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 92 . 1 1 12 12 ILE HD11 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 93 . 1 1 12 12 ILE HD12 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 94 . 1 1 12 12 ILE HD13 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 95 . 1 1 13 13 LEU H H 1 8.46 0.005 . 1 . . . . . . . . 4257 1 96 . 1 1 13 13 LEU HA H 1 3.95 0.005 . 1 . . . . . . . . 4257 1 97 . 1 1 13 13 LEU HB2 H 1 1.79 0.005 . 2 . . . . . . . . 4257 1 98 . 1 1 13 13 LEU HB3 H 1 1.46 0.005 . 2 . . . . . . . . 4257 1 99 . 1 1 13 13 LEU HG H 1 1.71 0.005 . 1 . . . . . . . . 4257 1 100 . 1 1 13 13 LEU HD11 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 101 . 1 1 13 13 LEU HD12 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 102 . 1 1 13 13 LEU HD13 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 103 . 1 1 13 13 LEU HD21 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 104 . 1 1 13 13 LEU HD22 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 105 . 1 1 13 13 LEU HD23 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 106 . 1 1 14 14 GLN H H 1 8.41 0.005 . 1 . . . . . . . . 4257 1 107 . 1 1 14 14 GLN HA H 1 3.82 0.005 . 1 . . . . . . . . 4257 1 108 . 1 1 14 14 GLN HB2 H 1 2.16 0.005 . 2 . . . . . . . . 4257 1 109 . 1 1 14 14 GLN HB3 H 1 1.96 0.005 . 2 . . . . . . . . 4257 1 110 . 1 1 14 14 GLN HG2 H 1 2.52 0.005 . 2 . . . . . . . . 4257 1 111 . 1 1 14 14 GLN HG3 H 1 2.16 0.005 . 2 . . . . . . . . 4257 1 112 . 1 1 14 14 GLN HE21 H 1 6.56 0.005 . 2 . . . . . . . . 4257 1 113 . 1 1 14 14 GLN HE22 H 1 6.28 0.005 . 2 . . . . . . . . 4257 1 114 . 1 1 15 15 GLN H H 1 7.65 0.005 . 1 . . . . . . . . 4257 1 115 . 1 1 15 15 GLN HA H 1 4.07 0.005 . 1 . . . . . . . . 4257 1 116 . 1 1 15 15 GLN HB2 H 1 2.26 0.005 . 2 . . . . . . . . 4257 1 117 . 1 1 15 15 GLN HB3 H 1 2.17 0.005 . 2 . . . . . . . . 4257 1 118 . 1 1 15 15 GLN HG2 H 1 2.47 0.005 . 2 . . . . . . . . 4257 1 119 . 1 1 15 15 GLN HG3 H 1 2.32 0.005 . 2 . . . . . . . . 4257 1 120 . 1 1 15 15 GLN HE21 H 1 6.79 0.005 . 2 . . . . . . . . 4257 1 121 . 1 1 15 15 GLN HE22 H 1 6.42 0.005 . 2 . . . . . . . . 4257 1 122 . 1 1 16 16 LEU H H 1 8.45 0.005 . 1 . . . . . . . . 4257 1 123 . 1 1 16 16 LEU HA H 1 4.06 0.005 . 1 . . . . . . . . 4257 1 124 . 1 1 16 16 LEU HB2 H 1 1.79 0.005 . 2 . . . . . . . . 4257 1 125 . 1 1 16 16 LEU HB3 H 1 1.47 0.005 . 2 . . . . . . . . 4257 1 126 . 1 1 16 16 LEU HG H 1 1.71 0.005 . 1 . . . . . . . . 4257 1 127 . 1 1 16 16 LEU HD11 H 1 0.82 0.005 . 2 . . . . . . . . 4257 1 128 . 1 1 16 16 LEU HD12 H 1 0.82 0.005 . 2 . . . . . . . . 4257 1 129 . 1 1 16 16 LEU HD13 H 1 0.82 0.005 . 2 . . . . . . . . 4257 1 130 . 1 1 16 16 LEU HD21 H 1 0.75 0.005 . 2 . . . . . . . . 4257 1 131 . 1 1 16 16 LEU HD22 H 1 0.75 0.005 . 2 . . . . . . . . 4257 1 132 . 1 1 16 16 LEU HD23 H 1 0.75 0.005 . 2 . . . . . . . . 4257 1 133 . 1 1 17 17 LEU H H 1 8.61 0.005 . 1 . . . . . . . . 4257 1 134 . 1 1 17 17 LEU HA H 1 3.97 0.005 . 1 . . . . . . . . 4257 1 135 . 1 1 17 17 LEU HB2 H 1 1.84 0.005 . 2 . . . . . . . . 4257 1 136 . 1 1 17 17 LEU HB3 H 1 1.47 0.005 . 2 . . . . . . . . 4257 1 137 . 1 1 17 17 LEU HG H 1 1.71 0.005 . 1 . . . . . . . . 4257 1 138 . 1 1 17 17 LEU HD11 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 139 . 1 1 17 17 LEU HD12 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 140 . 1 1 17 17 LEU HD13 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 141 . 1 1 17 17 LEU HD21 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 142 . 1 1 17 17 LEU HD22 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 143 . 1 1 17 17 LEU HD23 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 144 . 1 1 18 18 PHE H H 1 8.12 0.005 . 1 . . . . . . . . 4257 1 145 . 1 1 18 18 PHE HA H 1 4.28 0.005 . 1 . . . . . . . . 4257 1 146 . 1 1 18 18 PHE HB2 H 1 3.27 0.005 . 1 . . . . . . . . 4257 1 147 . 1 1 18 18 PHE HB3 H 1 3.27 0.005 . 1 . . . . . . . . 4257 1 148 . 1 1 18 18 PHE HD1 H 1 7.17 0.005 . 4 . . . . . . . . 4257 1 149 . 1 1 18 18 PHE HD2 H 1 7.17 0.005 . 4 . . . . . . . . 4257 1 150 . 1 1 18 18 PHE HE1 H 1 7.21 0.005 . 4 . . . . . . . . 4257 1 151 . 1 1 18 18 PHE HE2 H 1 7.21 0.005 . 4 . . . . . . . . 4257 1 152 . 1 1 18 18 PHE HZ H 1 7.21 0.005 . 4 . . . . . . . . 4257 1 153 . 1 1 19 19 ILE H H 1 8.45 0.005 . 1 . . . . . . . . 4257 1 154 . 1 1 19 19 ILE HA H 1 3.54 0.005 . 1 . . . . . . . . 4257 1 155 . 1 1 19 19 ILE HB H 1 1.95 0.005 . 1 . . . . . . . . 4257 1 156 . 1 1 19 19 ILE HG12 H 1 1.85 0.005 . 2 . . . . . . . . 4257 1 157 . 1 1 19 19 ILE HG13 H 1 1.17 0.005 . 2 . . . . . . . . 4257 1 158 . 1 1 19 19 ILE HG21 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 159 . 1 1 19 19 ILE HG22 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 160 . 1 1 19 19 ILE HG23 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 161 . 1 1 19 19 ILE HD11 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 162 . 1 1 19 19 ILE HD12 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 163 . 1 1 19 19 ILE HD13 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 164 . 1 1 20 20 HIS H H 1 8.25 0.005 . 1 . . . . . . . . 4257 1 165 . 1 1 20 20 HIS HA H 1 4.05 0.005 . 1 . . . . . . . . 4257 1 166 . 1 1 20 20 HIS HB2 H 1 3.20 0.005 . 1 . . . . . . . . 4257 1 167 . 1 1 20 20 HIS HB3 H 1 3.20 0.005 . 1 . . . . . . . . 4257 1 168 . 1 1 20 20 HIS HD2 H 1 8.32 0.005 . 1 . . . . . . . . 4257 1 169 . 1 1 20 20 HIS HE1 H 1 6.75 0.005 . 1 . . . . . . . . 4257 1 170 . 1 1 21 21 PHE H H 1 8.44 0.005 . 1 . . . . . . . . 4257 1 171 . 1 1 21 21 PHE HA H 1 4.29 0.005 . 1 . . . . . . . . 4257 1 172 . 1 1 21 21 PHE HB2 H 1 3.13 0.005 . 1 . . . . . . . . 4257 1 173 . 1 1 21 21 PHE HB3 H 1 3.13 0.005 . 1 . . . . . . . . 4257 1 174 . 1 1 21 21 PHE HD1 H 1 7.13 0.005 . 1 . . . . . . . . 4257 1 175 . 1 1 21 21 PHE HD2 H 1 7.13 0.005 . 1 . . . . . . . . 4257 1 176 . 1 1 21 21 PHE HE1 H 1 7.13 0.005 . 1 . . . . . . . . 4257 1 177 . 1 1 21 21 PHE HE2 H 1 7.13 0.005 . 1 . . . . . . . . 4257 1 178 . 1 1 21 21 PHE HZ H 1 7.13 0.005 . 1 . . . . . . . . 4257 1 179 . 1 1 22 22 ARG H H 1 8.21 0.005 . 1 . . . . . . . . 4257 1 180 . 1 1 22 22 ARG HA H 1 3.82 0.005 . 1 . . . . . . . . 4257 1 181 . 1 1 22 22 ARG HB2 H 1 1.66 0.005 . 1 . . . . . . . . 4257 1 182 . 1 1 22 22 ARG HB3 H 1 1.66 0.005 . 1 . . . . . . . . 4257 1 183 . 1 1 22 22 ARG HG2 H 1 1.43 0.005 . 2 . . . . . . . . 4257 1 184 . 1 1 22 22 ARG HG3 H 1 1.37 0.005 . 2 . . . . . . . . 4257 1 185 . 1 1 22 22 ARG HD2 H 1 2.90 0.005 . 1 . . . . . . . . 4257 1 186 . 1 1 22 22 ARG HD3 H 1 2.90 0.005 . 1 . . . . . . . . 4257 1 187 . 1 1 22 22 ARG HE H 1 6.92 0.005 . 1 . . . . . . . . 4257 1 188 . 1 1 22 22 ARG HH11 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 189 . 1 1 22 22 ARG HH12 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 190 . 1 1 22 22 ARG HH21 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 191 . 1 1 22 22 ARG HH22 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 192 . 1 1 23 23 ILE H H 1 8.02 0.005 . 1 . . . . . . . . 4257 1 193 . 1 1 23 23 ILE HA H 1 3.74 0.005 . 1 . . . . . . . . 4257 1 194 . 1 1 23 23 ILE HB H 1 1.78 0.005 . 1 . . . . . . . . 4257 1 195 . 1 1 23 23 ILE HG12 H 1 1.49 0.005 . 2 . . . . . . . . 4257 1 196 . 1 1 23 23 ILE HG13 H 1 1.05 0.005 . 2 . . . . . . . . 4257 1 197 . 1 1 23 23 ILE HG21 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 198 . 1 1 23 23 ILE HG22 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 199 . 1 1 23 23 ILE HG23 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 200 . 1 1 23 23 ILE HD11 H 1 0.66 0.005 . 1 . . . . . . . . 4257 1 201 . 1 1 23 23 ILE HD12 H 1 0.66 0.005 . 1 . . . . . . . . 4257 1 202 . 1 1 23 23 ILE HD13 H 1 0.66 0.005 . 1 . . . . . . . . 4257 1 203 . 1 1 24 24 GLY H H 1 7.99 0.005 . 1 . . . . . . . . 4257 1 204 . 1 1 24 24 GLY HA2 H 1 3.76 0.005 . 1 . . . . . . . . 4257 1 205 . 1 1 24 24 GLY HA3 H 1 3.76 0.005 . 1 . . . . . . . . 4257 1 206 . 1 1 25 25 CYS H H 1 7.84 0.005 . 1 . . . . . . . . 4257 1 207 . 1 1 25 25 CYS HA H 1 4.19 0.005 . 1 . . . . . . . . 4257 1 208 . 1 1 25 25 CYS HB2 H 1 2.79 0.005 . 2 . . . . . . . . 4257 1 209 . 1 1 25 25 CYS HB3 H 1 2.67 0.005 . 2 . . . . . . . . 4257 1 210 . 1 1 26 26 ARG H H 1 7.76 0.005 . 1 . . . . . . . . 4257 1 211 . 1 1 26 26 ARG HA H 1 4.06 0.005 . 1 . . . . . . . . 4257 1 212 . 1 1 26 26 ARG HB2 H 1 1.74 0.005 . 1 . . . . . . . . 4257 1 213 . 1 1 26 26 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4257 1 214 . 1 1 26 26 ARG HG2 H 1 1.58 0.005 . 2 . . . . . . . . 4257 1 215 . 1 1 26 26 ARG HG3 H 1 1.51 0.005 . 2 . . . . . . . . 4257 1 216 . 1 1 26 26 ARG HD2 H 1 3.06 0.005 . 1 . . . . . . . . 4257 1 217 . 1 1 26 26 ARG HD3 H 1 3.06 0.005 . 1 . . . . . . . . 4257 1 218 . 1 1 26 26 ARG HE H 1 7.05 0.005 . 1 . . . . . . . . 4257 1 219 . 1 1 26 26 ARG HH11 H 1 6.49 0.005 . 1 . . . . . . . . 4257 1 220 . 1 1 26 26 ARG HH12 H 1 6.49 0.005 . 1 . . . . . . . . 4257 1 221 . 1 1 26 26 ARG HH21 H 1 6.49 0.005 . 1 . . . . . . . . 4257 1 222 . 1 1 26 26 ARG HH22 H 1 6.49 0.005 . 1 . . . . . . . . 4257 1 223 . 1 1 27 27 HIS H H 1 8.15 0.005 . 1 . . . . . . . . 4257 1 224 . 1 1 27 27 HIS HA H 1 4.51 0.005 . 1 . . . . . . . . 4257 1 225 . 1 1 27 27 HIS HB2 H 1 3.25 0.005 . 2 . . . . . . . . 4257 1 226 . 1 1 27 27 HIS HB3 H 1 3.11 0.005 . 2 . . . . . . . . 4257 1 227 . 1 1 27 27 HIS HD2 H 1 7.18 0.005 . 1 . . . . . . . . 4257 1 228 . 1 1 27 27 HIS HE1 H 1 8.44 0.005 . 1 . . . . . . . . 4257 1 229 . 1 1 28 28 SER H H 1 7.95 0.005 . 1 . . . . . . . . 4257 1 230 . 1 1 28 28 SER HA H 1 4.32 0.005 . 1 . . . . . . . . 4257 1 231 . 1 1 28 28 SER HB2 H 1 3.89 0.005 . 2 . . . . . . . . 4257 1 232 . 1 1 28 28 SER HB3 H 1 3.82 0.005 . 2 . . . . . . . . 4257 1 233 . 1 1 29 29 ARG H H 1 8.10 0.005 . 1 . . . . . . . . 4257 1 234 . 1 1 29 29 ARG HA H 1 4.17 0.005 . 1 . . . . . . . . 4257 1 235 . 1 1 29 29 ARG HB2 H 1 1.83 0.005 . 2 . . . . . . . . 4257 1 236 . 1 1 29 29 ARG HB3 H 1 1.75 0.005 . 2 . . . . . . . . 4257 1 237 . 1 1 29 29 ARG HG2 H 1 1.63 0.005 . 2 . . . . . . . . 4257 1 238 . 1 1 29 29 ARG HG3 H 1 1.56 0.005 . 2 . . . . . . . . 4257 1 239 . 1 1 29 29 ARG HD2 H 1 3.09 0.005 . 1 . . . . . . . . 4257 1 240 . 1 1 29 29 ARG HD3 H 1 3.09 0.005 . 1 . . . . . . . . 4257 1 241 . 1 1 29 29 ARG HE H 1 7.01 0.005 . 1 . . . . . . . . 4257 1 242 . 1 1 29 29 ARG HH11 H 1 6.46 0.005 . 1 . . . . . . . . 4257 1 243 . 1 1 29 29 ARG HH12 H 1 6.46 0.005 . 1 . . . . . . . . 4257 1 244 . 1 1 29 29 ARG HH21 H 1 6.46 0.005 . 1 . . . . . . . . 4257 1 245 . 1 1 29 29 ARG HH22 H 1 6.46 0.005 . 1 . . . . . . . . 4257 1 246 . 1 1 30 30 ILE H H 1 7.72 0.005 . 1 . . . . . . . . 4257 1 247 . 1 1 30 30 ILE HA H 1 3.90 0.005 . 1 . . . . . . . . 4257 1 248 . 1 1 30 30 ILE HB H 1 1.75 0.005 . 1 . . . . . . . . 4257 1 249 . 1 1 30 30 ILE HG12 H 1 1.43 0.005 . 2 . . . . . . . . 4257 1 250 . 1 1 30 30 ILE HG13 H 1 1.12 0.005 . 2 . . . . . . . . 4257 1 251 . 1 1 30 30 ILE HG21 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 252 . 1 1 30 30 ILE HG22 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 253 . 1 1 30 30 ILE HG23 H 1 0.82 0.005 . 1 . . . . . . . . 4257 1 254 . 1 1 30 30 ILE HD11 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 255 . 1 1 30 30 ILE HD12 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 256 . 1 1 30 30 ILE HD13 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 257 . 1 1 31 31 GLY H H 1 7.92 0.005 . 1 . . . . . . . . 4257 1 258 . 1 1 31 31 GLY HA2 H 1 3.78 0.005 . 1 . . . . . . . . 4257 1 259 . 1 1 31 31 GLY HA3 H 1 3.78 0.005 . 1 . . . . . . . . 4257 1 260 . 1 1 32 32 ILE H H 1 7.57 0.005 . 1 . . . . . . . . 4257 1 261 . 1 1 32 32 ILE HA H 1 3.90 0.005 . 1 . . . . . . . . 4257 1 262 . 1 1 32 32 ILE HB H 1 1.83 0.005 . 1 . . . . . . . . 4257 1 263 . 1 1 32 32 ILE HG12 H 1 1.48 0.005 . 2 . . . . . . . . 4257 1 264 . 1 1 32 32 ILE HG13 H 1 1.10 0.005 . 2 . . . . . . . . 4257 1 265 . 1 1 32 32 ILE HG21 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 266 . 1 1 32 32 ILE HG22 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 267 . 1 1 32 32 ILE HG23 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 268 . 1 1 32 32 ILE HD11 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 269 . 1 1 32 32 ILE HD12 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 270 . 1 1 32 32 ILE HD13 H 1 0.74 0.005 . 1 . . . . . . . . 4257 1 271 . 1 1 33 33 ILE H H 1 7.71 0.005 . 1 . . . . . . . . 4257 1 272 . 1 1 33 33 ILE HA H 1 3.78 0.005 . 1 . . . . . . . . 4257 1 273 . 1 1 33 33 ILE HB H 1 1.83 0.005 . 1 . . . . . . . . 4257 1 274 . 1 1 33 33 ILE HG12 H 1 1.50 0.005 . 2 . . . . . . . . 4257 1 275 . 1 1 33 33 ILE HG13 H 1 1.09 0.005 . 2 . . . . . . . . 4257 1 276 . 1 1 33 33 ILE HG21 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 277 . 1 1 33 33 ILE HG22 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 278 . 1 1 33 33 ILE HG23 H 1 0.80 0.005 . 1 . . . . . . . . 4257 1 279 . 1 1 33 33 ILE HD11 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 280 . 1 1 33 33 ILE HD12 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 281 . 1 1 33 33 ILE HD13 H 1 0.75 0.005 . 1 . . . . . . . . 4257 1 282 . 1 1 34 34 GLN H H 1 8.12 0.005 . 1 . . . . . . . . 4257 1 283 . 1 1 34 34 GLN HA H 1 4.07 0.005 . 1 . . . . . . . . 4257 1 284 . 1 1 34 34 GLN HB2 H 1 2.32 0.005 . 2 . . . . . . . . 4257 1 285 . 1 1 34 34 GLN HB3 H 1 2.27 0.005 . 2 . . . . . . . . 4257 1 286 . 1 1 34 34 GLN HG2 H 1 2.00 0.005 . 1 . . . . . . . . 4257 1 287 . 1 1 34 34 GLN HG3 H 1 2.00 0.005 . 1 . . . . . . . . 4257 1 288 . 1 1 34 34 GLN HE21 H 1 7.02 0.005 . 2 . . . . . . . . 4257 1 289 . 1 1 34 34 GLN HE22 H 1 6.47 0.005 . 2 . . . . . . . . 4257 1 290 . 1 1 35 35 GLN H H 1 7.94 0.005 . 1 . . . . . . . . 4257 1 291 . 1 1 35 35 GLN HA H 1 4.09 0.005 . 1 . . . . . . . . 4257 1 292 . 1 1 35 35 GLN HB2 H 1 2.35 0.005 . 2 . . . . . . . . 4257 1 293 . 1 1 35 35 GLN HB3 H 1 2.28 0.005 . 2 . . . . . . . . 4257 1 294 . 1 1 35 35 GLN HG2 H 1 2.06 0.005 . 2 . . . . . . . . 4257 1 295 . 1 1 35 35 GLN HG3 H 1 2.01 0.005 . 2 . . . . . . . . 4257 1 296 . 1 1 35 35 GLN HE21 H 1 7.16 0.005 . 2 . . . . . . . . 4257 1 297 . 1 1 35 35 GLN HE22 H 1 6.50 0.005 . 2 . . . . . . . . 4257 1 298 . 1 1 36 36 ARG H H 1 8.01 0.005 . 1 . . . . . . . . 4257 1 299 . 1 1 36 36 ARG HA H 1 4.15 0.005 . 1 . . . . . . . . 4257 1 300 . 1 1 36 36 ARG HB2 H 1 1.82 0.005 . 2 . . . . . . . . 4257 1 301 . 1 1 36 36 ARG HB3 H 1 1.76 0.005 . 2 . . . . . . . . 4257 1 302 . 1 1 36 36 ARG HG2 H 1 1.56 0.005 . 1 . . . . . . . . 4257 1 303 . 1 1 36 36 ARG HG3 H 1 1.56 0.005 . 1 . . . . . . . . 4257 1 304 . 1 1 36 36 ARG HD2 H 1 3.07 0.005 . 1 . . . . . . . . 4257 1 305 . 1 1 36 36 ARG HD3 H 1 3.07 0.005 . 1 . . . . . . . . 4257 1 306 . 1 1 36 36 ARG HE H 1 7.05 0.005 . 1 . . . . . . . . 4257 1 307 . 1 1 36 36 ARG HH11 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 308 . 1 1 36 36 ARG HH12 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 309 . 1 1 36 36 ARG HH21 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 310 . 1 1 36 36 ARG HH22 H 1 6.48 0.005 . 1 . . . . . . . . 4257 1 311 . 1 1 37 37 ARG H H 1 8.05 0.005 . 1 . . . . . . . . 4257 1 312 . 1 1 37 37 ARG HA H 1 4.25 0.005 . 1 . . . . . . . . 4257 1 313 . 1 1 37 37 ARG HB2 H 1 1.84 0.005 . 2 . . . . . . . . 4257 1 314 . 1 1 37 37 ARG HB3 H 1 1.75 0.005 . 2 . . . . . . . . 4257 1 315 . 1 1 37 37 ARG HG2 H 1 1.64 0.005 . 2 . . . . . . . . 4257 1 316 . 1 1 37 37 ARG HG3 H 1 1.56 0.005 . 2 . . . . . . . . 4257 1 317 . 1 1 37 37 ARG HD2 H 1 3.09 0.005 . 1 . . . . . . . . 4257 1 318 . 1 1 37 37 ARG HD3 H 1 3.09 0.005 . 1 . . . . . . . . 4257 1 319 . 1 1 37 37 ARG HE H 1 7.06 0.005 . 1 . . . . . . . . 4257 1 320 . 1 1 37 37 ARG HH11 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 321 . 1 1 37 37 ARG HH12 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 322 . 1 1 37 37 ARG HH21 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 323 . 1 1 37 37 ARG HH22 H 1 6.47 0.005 . 1 . . . . . . . . 4257 1 324 . 1 1 38 38 THR H H 1 7.77 0.005 . 1 . . . . . . . . 4257 1 325 . 1 1 38 38 THR HA H 1 4.24 0.005 . 1 . . . . . . . . 4257 1 326 . 1 1 38 38 THR HB H 1 4.18 0.005 . 1 . . . . . . . . 4257 1 327 . 1 1 38 38 THR HG21 H 1 1.13 0.005 . 1 . . . . . . . . 4257 1 328 . 1 1 38 38 THR HG22 H 1 1.13 0.005 . 1 . . . . . . . . 4257 1 329 . 1 1 38 38 THR HG23 H 1 1.13 0.005 . 1 . . . . . . . . 4257 1 330 . 1 1 39 39 ARG H H 1 7.99 0.005 . 1 . . . . . . . . 4257 1 331 . 1 1 39 39 ARG HA H 1 4.24 0.005 . 1 . . . . . . . . 4257 1 332 . 1 1 39 39 ARG HB2 H 1 1.79 0.005 . 2 . . . . . . . . 4257 1 333 . 1 1 39 39 ARG HB3 H 1 1.71 0.005 . 2 . . . . . . . . 4257 1 334 . 1 1 39 39 ARG HG2 H 1 1.57 0.005 . 1 . . . . . . . . 4257 1 335 . 1 1 39 39 ARG HG3 H 1 1.57 0.005 . 1 . . . . . . . . 4257 1 336 . 1 1 39 39 ARG HD2 H 1 3.10 0.005 . 1 . . . . . . . . 4257 1 337 . 1 1 39 39 ARG HD3 H 1 3.10 0.005 . 1 . . . . . . . . 4257 1 338 . 1 1 39 39 ARG HE H 1 7.04 0.005 . 1 . . . . . . . . 4257 1 339 . 1 1 39 39 ARG HH11 H 1 6.50 0.005 . 1 . . . . . . . . 4257 1 340 . 1 1 39 39 ARG HH12 H 1 6.50 0.005 . 1 . . . . . . . . 4257 1 341 . 1 1 39 39 ARG HH21 H 1 6.50 0.005 . 1 . . . . . . . . 4257 1 342 . 1 1 39 39 ARG HH22 H 1 6.50 0.005 . 1 . . . . . . . . 4257 1 343 . 1 1 40 40 ASN H H 1 8.16 0.005 . 1 . . . . . . . . 4257 1 344 . 1 1 40 40 ASN HA H 1 4.61 0.005 . 1 . . . . . . . . 4257 1 345 . 1 1 40 40 ASN HB2 H 1 2.76 0.005 . 2 . . . . . . . . 4257 1 346 . 1 1 40 40 ASN HB3 H 1 2.69 0.005 . 2 . . . . . . . . 4257 1 347 . 1 1 40 40 ASN HD21 H 1 7.37 0.005 . 2 . . . . . . . . 4257 1 348 . 1 1 40 40 ASN HD22 H 1 6.64 0.005 . 2 . . . . . . . . 4257 1 349 . 1 1 41 41 GLY H H 1 8.11 0.005 . 1 . . . . . . . . 4257 1 350 . 1 1 41 41 GLY HA2 H 1 3.85 0.005 . 1 . . . . . . . . 4257 1 351 . 1 1 41 41 GLY HA3 H 1 3.85 0.005 . 1 . . . . . . . . 4257 1 352 . 1 1 42 42 ALA H H 1 7.90 0.005 . 1 . . . . . . . . 4257 1 353 . 1 1 42 42 ALA HA H 1 4.29 0.005 . 1 . . . . . . . . 4257 1 354 . 1 1 42 42 ALA HB1 H 1 1.31 0.005 . 1 . . . . . . . . 4257 1 355 . 1 1 42 42 ALA HB2 H 1 1.31 0.005 . 1 . . . . . . . . 4257 1 356 . 1 1 42 42 ALA HB3 H 1 1.31 0.005 . 1 . . . . . . . . 4257 1 357 . 1 1 43 43 SER H H 1 7.93 0.005 . 1 . . . . . . . . 4257 1 358 . 1 1 43 43 SER HA H 1 4.35 0.005 . 1 . . . . . . . . 4257 1 359 . 1 1 43 43 SER HB2 H 1 3.80 0.005 . 2 . . . . . . . . 4257 1 360 . 1 1 43 43 SER HB3 H 1 3.75 0.005 . 2 . . . . . . . . 4257 1 361 . 1 1 44 44 LYS H H 1 8.03 0.005 . 1 . . . . . . . . 4257 1 362 . 1 1 44 44 LYS HA H 1 4.33 0.005 . 1 . . . . . . . . 4257 1 363 . 1 1 44 44 LYS HB2 H 1 1.82 0.005 . 2 . . . . . . . . 4257 1 364 . 1 1 44 44 LYS HB3 H 1 1.61 0.005 . 2 . . . . . . . . 4257 1 365 . 1 1 44 44 LYS HG2 H 1 1.38 0.005 . 1 . . . . . . . . 4257 1 366 . 1 1 44 44 LYS HG3 H 1 1.38 0.005 . 1 . . . . . . . . 4257 1 367 . 1 1 44 44 LYS HD2 H 1 1.59 0.005 . 1 . . . . . . . . 4257 1 368 . 1 1 44 44 LYS HD3 H 1 1.59 0.005 . 1 . . . . . . . . 4257 1 369 . 1 1 44 44 LYS HE2 H 1 2.91 0.005 . 1 . . . . . . . . 4257 1 370 . 1 1 44 44 LYS HE3 H 1 2.91 0.005 . 1 . . . . . . . . 4257 1 371 . 1 1 44 44 LYS HZ1 H 1 7.40 0.005 . 1 . . . . . . . . 4257 1 372 . 1 1 44 44 LYS HZ2 H 1 7.40 0.005 . 1 . . . . . . . . 4257 1 373 . 1 1 44 44 LYS HZ3 H 1 7.40 0.005 . 1 . . . . . . . . 4257 1 374 . 1 1 45 45 SER H H 1 7.97 0.005 . 1 . . . . . . . . 4257 1 375 . 1 1 45 45 SER HA H 1 4.37 0.005 . 1 . . . . . . . . 4257 1 376 . 1 1 45 45 SER HB2 H 1 3.85 0.005 . 2 . . . . . . . . 4257 1 377 . 1 1 45 45 SER HB3 H 1 3.79 0.005 . 2 . . . . . . . . 4257 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_one _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_one _Coupling_constant_list.Entry_ID 4257 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_one _Coupling_constant_list.Spectrometer_frequency_1H 600.13 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_one . 4257 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 THR H . . . . 1 1 2 2 THR HA . . . 7.7 . . 1.0 . . . . . . . . . . . 4257 1 2 3JHNHA . 1 1 3 3 TRP H . . . . 1 1 3 3 TRP HA . . . 5.0 . . 1.5 . . . . . . . . . . . 4257 1 3 3JHNHA . 1 1 4 4 THR H . . . . 1 1 4 4 THR HA . . . 5.9 . . 1.5 . . . . . . . . . . . 4257 1 4 3JHNHA . 1 1 6 6 VAL H . . . . 1 1 6 6 VAL HA . . . 6.1 . . 1.5 . . . . . . . . . . . 4257 1 5 3JHNHA . 1 1 7 7 GLU H . . . . 1 1 7 7 GLU HA . . . 4.1 . . 2.0 . . . . . . . . . . . 4257 1 6 3JHNHA . 1 1 8 8 ALA H . . . . 1 1 8 8 ALA HA . . . 7.3 . . 2.0 . . . . . . . . . . . 4257 1 7 3JHNHA . 1 1 9 9 LEU H . . . . 1 1 9 9 LEU HA . . . 4.6 . . 1.5 . . . . . . . . . . . 4257 1 8 3JHNHA . 1 1 10 10 ILE H . . . . 1 1 10 10 ILE HA . . . 3.8 . . 2.0 . . . . . . . . . . . 4257 1 9 3JHNHA . 1 1 11 11 ARG H . . . . 1 1 11 11 ARG HA . . . 6.4 . . 2.0 . . . . . . . . . . . 4257 1 10 3JHNHA . 1 1 12 12 ILE H . . . . 1 1 12 12 ILE HA . . . 5.6 . . 1.5 . . . . . . . . . . . 4257 1 11 3JHNHA . 1 1 13 13 LEU H . . . . 1 1 13 13 LEU HA . . . 4.9 . . 2.0 . . . . . . . . . . . 4257 1 12 3JHNHA . 1 1 14 14 GLN H . . . . 1 1 14 14 GLN HA . . . 5.8 . . 2.0 . . . . . . . . . . . 4257 1 13 3JHNHA . 1 1 15 15 GLN H . . . . 1 1 15 15 GLN HA . . . 6.0 . . 2.0 . . . . . . . . . . . 4257 1 14 3JHNHA . 1 1 16 16 LEU H . . . . 1 1 16 16 LEU HA . . . 3.8 . . 2.0 . . . . . . . . . . . 4257 1 15 3JHNHA . 1 1 17 17 LEU H . . . . 1 1 17 17 LEU HA . . . 4.7 . . 2.0 . . . . . . . . . . . 4257 1 16 3JHNHA . 1 1 19 19 ILE H . . . . 1 1 19 19 ILE HA . . . 5.5 . . 2.0 . . . . . . . . . . . 4257 1 17 3JHNHA . 1 1 21 21 PHE H . . . . 1 1 21 21 PHE HA . . . 6.7 . . 2.0 . . . . . . . . . . . 4257 1 18 3JHNHA . 1 1 22 22 ARG H . . . . 1 1 22 22 ARG HA . . . 6.8 . . 1.5 . . . . . . . . . . . 4257 1 19 3JHNHA . 1 1 23 23 ILE H . . . . 1 1 23 23 ILE HA . . . 3.5 . . 1.5 . . . . . . . . . . . 4257 1 20 3JHNHA . 1 1 26 26 ARG H . . . . 1 1 26 26 ARG HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4257 1 21 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 6.0 . . 2.0 . . . . . . . . . . . 4257 1 22 3JHNHA . 1 1 29 29 ARG H . . . . 1 1 29 29 ARG HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4257 1 23 3JHNHA . 1 1 30 30 ILE H . . . . 1 1 30 30 ILE HA . . . 6.2 . . 1.0 . . . . . . . . . . . 4257 1 24 3JHNHA . 1 1 32 32 ILE H . . . . 1 1 32 32 ILE HA . . . 6.7 . . 1.0 . . . . . . . . . . . 4257 1 25 3JHNHA . 1 1 33 33 ILE H . . . . 1 1 33 33 ILE HA . . . 7.6 . . 1.0 . . . . . . . . . . . 4257 1 26 3JHNHA . 1 1 34 34 GLN H . . . . 1 1 34 34 GLN HA . . . 6.8 . . 1.0 . . . . . . . . . . . 4257 1 stop_ save_