data_25180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25180 _Entry.Title ; Backbone resonance assignments of the mutant NS4A N-terminal domain of DENV (L6E;M10E) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-29 _Entry.Accession_date 2014-08-29 _Entry.Last_release_date 2015-03-25 _Entry.Original_release_date 2015-03-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dieter Willbold . . . 25180 2 Bernd Koenig . W. . 25180 3 Yu-Fu Hung . . . 25180 4 Melanie Schwarten . . . 25180 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25180 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Complex Systems (ICS-6)' . 25180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 159 25180 '13C chemical shifts' 137 25180 '15N chemical shifts' 46 25180 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 . . 2015-03-25 2014-08-29 original author . 25180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25179 'wt NS4A N-terminal domain of DENV' 25180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25644870 _Citation.Full_citation . _Citation.Title 'Dengue virus NS4A cytoplasmic domain binding to liposomes is sensitive to membrane curvature' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1848 _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 1119 _Citation.Page_last 1126 _Citation.Year 2015 _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 Yu-Fu Hung . . . 25180 1 2 Melanie Schwarten . . . 25180 1 3 Sven Schuenke . . . 25180 1 4 Pallavi Thiagarajan . . . 25180 1 5 Bernd Koenig . W. . 25180 1 6 Silke Hoffmann . . . 25180 1 7 Ella Sklan . H. . 25180 1 8 Dieter Willbold . . . 25180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25180 _Assembly.ID 1 _Assembly.Name mutNS4A _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 5238.8267 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 mutNS4A 1 $mutNS4A A . yes native no no . . . 25180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mutNS4A _Entity.Sf_category entity _Entity.Sf_framecode mutNS4A _Entity.Entry_ID 25180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mutNS4A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SLTLNEITEEGRLPTFMTQK ARDALDNLAVLHTAEAGGRA YNHALSEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Amino acid residues 1-48' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5238.8267 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GenBank np739588 . np739588 . . . . . . . . . . . . . . 25180 1 2 no BMRB 25676 . molecule_1 . . . . . 100.00 48 100.00 100.00 7.97e-25 . . . . 25180 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 1 SER . 25180 1 2 2 LEU . 25180 1 3 3 THR . 25180 1 4 4 LEU . 25180 1 5 5 ASN . 25180 1 6 6 GLU . 25180 1 7 7 ILE . 25180 1 8 8 THR . 25180 1 9 9 GLU . 25180 1 10 10 GLU . 25180 1 11 11 GLY . 25180 1 12 12 ARG . 25180 1 13 13 LEU . 25180 1 14 14 PRO . 25180 1 15 15 THR . 25180 1 16 16 PHE . 25180 1 17 17 MET . 25180 1 18 18 THR . 25180 1 19 19 GLN . 25180 1 20 20 LYS . 25180 1 21 21 ALA . 25180 1 22 22 ARG . 25180 1 23 23 ASP . 25180 1 24 24 ALA . 25180 1 25 25 LEU . 25180 1 26 26 ASP . 25180 1 27 27 ASN . 25180 1 28 28 LEU . 25180 1 29 29 ALA . 25180 1 30 30 VAL . 25180 1 31 31 LEU . 25180 1 32 32 HIS . 25180 1 33 33 THR . 25180 1 34 34 ALA . 25180 1 35 35 GLU . 25180 1 36 36 ALA . 25180 1 37 37 GLY . 25180 1 38 38 GLY . 25180 1 39 39 ARG . 25180 1 40 40 ALA . 25180 1 41 41 TYR . 25180 1 42 42 ASN . 25180 1 43 43 HIS . 25180 1 44 44 ALA . 25180 1 45 45 LEU . 25180 1 46 46 SER . 25180 1 47 47 GLU . 25180 1 48 48 LEU . 25180 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 . SER 1 1 25180 1 . LEU 2 2 25180 1 . THR 3 3 25180 1 . LEU 4 4 25180 1 . ASN 5 5 25180 1 . GLU 6 6 25180 1 . ILE 7 7 25180 1 . THR 8 8 25180 1 . GLU 9 9 25180 1 . GLU 10 10 25180 1 . GLY 11 11 25180 1 . ARG 12 12 25180 1 . LEU 13 13 25180 1 . PRO 14 14 25180 1 . THR 15 15 25180 1 . PHE 16 16 25180 1 . MET 17 17 25180 1 . THR 18 18 25180 1 . GLN 19 19 25180 1 . LYS 20 20 25180 1 . ALA 21 21 25180 1 . ARG 22 22 25180 1 . ASP 23 23 25180 1 . ALA 24 24 25180 1 . LEU 25 25 25180 1 . ASP 26 26 25180 1 . ASN 27 27 25180 1 . LEU 28 28 25180 1 . ALA 29 29 25180 1 . VAL 30 30 25180 1 . LEU 31 31 25180 1 . HIS 32 32 25180 1 . THR 33 33 25180 1 . ALA 34 34 25180 1 . GLU 35 35 25180 1 . ALA 36 36 25180 1 . GLY 37 37 25180 1 . GLY 38 38 25180 1 . ARG 39 39 25180 1 . ALA 40 40 25180 1 . TYR 41 41 25180 1 . ASN 42 42 25180 1 . HIS 43 43 25180 1 . ALA 44 44 25180 1 . LEU 45 45 25180 1 . SER 46 46 25180 1 . GLU 47 47 25180 1 . LEU 48 48 25180 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 25180 _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 $mutNS4A . 11060 virus . 'Dengue virus serotype 2' 'DENV Type 2' . . Viruses . Flavivirus 'Dengue virus' 'Serotype 2' . . . . . . . . . . . . . . . . . . . . 25180 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 25180 _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 $mutNS4A . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGEX-4T-2 . . . . . . 25180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample _Sample.Entry_ID 25180 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mutNS4A '[U-13C; U-15N]' . . 1 $mutNS4A . . 1.0 . . mM . . . . 25180 1 2 'Sodium Dodecyl Sulfate' [U-2H] . . . . . . 100.0 . . mM . . . . 25180 1 3 'Sodium Phosphate' 'natural abundance' . . . . . . 50.0 . . mM . . . . 25180 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . '% w/v' . . . . 25180 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25180 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25180 1 stop_ save_ save_NMR_sample_ref _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample_ref _Sample.Entry_ID 25180 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details +DSS _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mutNS4A '[U-13C; U-15N]' . . 1 $mutNS4A . . 1.0 . . mM . . . . 25180 2 2 'Sodium Dodecyl Sulfate' [U-2H] . . . . . . 100.0 . . mM . . . . 25180 2 3 'Sodium Phosphate' 'natural abundance' . . . . . . 50.0 . . mM . . . . 25180 2 4 DSS 'natural abundance' . . . . . . 10 . . mM . . . . 25180 2 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . '% w/v' . . . . 25180 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25180 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25180 2 stop_ save_ ####################### # Sample conditions # ####################### save_Set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Set_1 _Sample_condition_list.Entry_ID 25180 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150.000 . mM 25180 1 pH 6.800 . pH 25180 1 pressure 1.000 . atm 25180 1 temperature 303.000 . K 25180 1 stop_ save_ save_Set_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Set_2 _Sample_condition_list.Entry_ID 25180 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150.000 . mM 25180 2 pH 6.800 . pH 25180 2 pressure 1.000 . atm 25180 2 temperature 303.000 . K 25180 2 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25180 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25180 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25180 _Software.ID 2 _Software.Name NMRPipe _Software.Version 8.1 _Software.Details 'NMRPipe Spectral Processing and Analysis System' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/bax/software/NMRPipe 25180 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25180 2 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 25180 _Software.ID 3 _Software.Name TALOS-N _Software.Version 4.01 _Software.Details 'Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen and Ad Bax' 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/bax/software/TALOS-N/ 25180 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25180 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25180 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity_INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25180 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 800 . . . 25180 1 2 spectrometer_2 Varian Unity_INOVA . 600 . . . 25180 1 stop_ save_ save_800_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 800_CP _NMR_spectrometer_probe.Entry_ID 25180 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '800MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 5.0 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 25180 1 stop_ save_ save_600_CP _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 600_CP _NMR_spectrometer_probe.Entry_ID 25180 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '600MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 5.0 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 25180 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25180 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 1 $spectrometer_1 1 $800_CP . . . . . . . . . . . . . . 25180 1 2 '3D HNCO' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 2 $spectrometer_2 2 $600_CP . . . . . . . . . . . . . . 25180 1 3 '3D HNCACB' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 2 $spectrometer_2 2 $600_CP . . . . . . . . . . . . . . 25180 1 4 'HNHA (H[N[ca[HA]]])' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $Set_1 . . . 2 $spectrometer_2 2 $600_CP . . . . . . . . . . . . . . 25180 1 5 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . 2 $NMR_sample_ref isotropic . . 2 $Set_2 . . . 2 $spectrometer_2 2 $600_CP . . . . . . . . . . . . . . 25180 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25180 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25180 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25180 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' 1 $NMR_sample isotropic 25180 1 2 '3D HNCO' 1 $NMR_sample isotropic 25180 1 3 '3D HNCACB' 1 $NMR_sample isotropic 25180 1 4 'HNHA (H[N[ca[HA]]])' 1 $NMR_sample isotropic 25180 1 5 '2D 1H-13C HSQC/HMQC' 2 $NMR_sample_ref isotropic 25180 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis 0 . 25180 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 SER HB2 H 1 3.974 0.005 . 2 . 277 . . 1 SER HB2 . 25180 1 2 . 1 1 1 1 SER HB3 H 1 4.026 0.005 . 2 . 278 . . 1 SER HB3 . 25180 1 3 . 1 1 1 1 SER C C 13 170.693 0.02 . 1 . 178 . . 1 SER C . 25180 1 4 . 1 1 1 1 SER CA C 13 57.273 0.02 . 1 . 271 . . 1 SER CA . 25180 1 5 . 1 1 1 1 SER CB C 13 63.183 0.014 . 1 . 270 . . 1 SER CB . 25180 1 6 . 1 1 2 2 LEU H H 1 8.407 0.001 . 1 . 75 . . 2 LEU H . 25180 1 7 . 1 1 2 2 LEU HA H 1 4.498 0.004 . 1 . 221 . . 2 LEU HA . 25180 1 8 . 1 1 2 2 LEU C C 13 175.834 0.02 . 1 . 179 . . 2 LEU C . 25180 1 9 . 1 1 2 2 LEU CA C 13 55.198 0.008 . 1 . 152 . . 2 LEU CA . 25180 1 10 . 1 1 2 2 LEU CB C 13 42.898 0.002 . 1 . 155 . . 2 LEU CB . 25180 1 11 . 1 1 2 2 LEU N N 15 123.008 0.003 . 1 . 76 . . 2 LEU N . 25180 1 12 . 1 1 3 3 THR H H 1 8.003 0.0 . 1 . 45 . . 3 THR H . 25180 1 13 . 1 1 3 3 THR HA H 1 4.578 0.001 . 1 . 222 . . 3 THR HA . 25180 1 14 . 1 1 3 3 THR HB H 1 4.338 0.005 . 1 . 279 . . 3 THR HB . 25180 1 15 . 1 1 3 3 THR C C 13 174.850 0.02 . 1 . 180 . . 3 THR C . 25180 1 16 . 1 1 3 3 THR CA C 13 60.319 0.002 . 1 . 114 . . 3 THR CA . 25180 1 17 . 1 1 3 3 THR CB C 13 70.650 0.005 . 1 . 113 . . 3 THR CB . 25180 1 18 . 1 1 3 3 THR N N 15 113.744 0.004 . 1 . 46 . . 3 THR N . 25180 1 19 . 1 1 4 4 LEU H H 1 8.327 0.001 . 1 . 7 . . 4 LEU H . 25180 1 20 . 1 1 4 4 LEU HA H 1 4.197 0.001 . 1 . 223 . . 4 LEU HA . 25180 1 21 . 1 1 4 4 LEU C C 13 177.911 0.02 . 1 . 181 . . 4 LEU C . 25180 1 22 . 1 1 4 4 LEU CA C 13 56.594 0.001 . 1 . 90 . . 4 LEU CA . 25180 1 23 . 1 1 4 4 LEU CB C 13 41.582 0.001 . 1 . 89 . . 4 LEU CB . 25180 1 24 . 1 1 4 4 LEU N N 15 122.764 0.01 . 1 . 8 . . 4 LEU N . 25180 1 25 . 1 1 5 5 ASN H H 1 8.271 0.001 . 1 . 5 . . 5 ASN H . 25180 1 26 . 1 1 5 5 ASN HA H 1 4.500 0.0 . 1 . 224 . . 5 ASN HA . 25180 1 27 . 1 1 5 5 ASN HB2 H 1 2.776 0.005 . 1 . 280 . . 5 ASN HB2 . 25180 1 28 . 1 1 5 5 ASN HB3 H 1 2.776 0.005 . 1 . 281 . . 5 ASN HB3 . 25180 1 29 . 1 1 5 5 ASN C C 13 175.949 0.02 . 1 . 182 . . 5 ASN C . 25180 1 30 . 1 1 5 5 ASN CA C 13 54.953 0.003 . 1 . 88 . . 5 ASN CA . 25180 1 31 . 1 1 5 5 ASN CB C 13 38.467 0.003 . 1 . 87 . . 5 ASN CB . 25180 1 32 . 1 1 5 5 ASN N N 15 116.151 0.014 . 1 . 6 . . 5 ASN N . 25180 1 33 . 1 1 6 6 GLU H H 1 7.904 0.0 . 1 . 77 . . 6 GLU H . 25180 1 34 . 1 1 6 6 GLU HA H 1 4.229 0.004 . 1 . 225 . . 6 GLU HA . 25180 1 35 . 1 1 6 6 GLU C C 13 177.456 0.02 . 1 . 183 . . 6 GLU C . 25180 1 36 . 1 1 6 6 GLU CA C 13 57.630 0.003 . 1 . 135 . . 6 GLU CA . 25180 1 37 . 1 1 6 6 GLU CB C 13 29.868 0.003 . 1 . 134 . . 6 GLU CB . 25180 1 38 . 1 1 6 6 GLU N N 15 118.150 0.006 . 1 . 78 . . 6 GLU N . 25180 1 39 . 1 1 7 7 ILE H H 1 7.821 0.001 . 1 . 25 . . 7 ILE H . 25180 1 40 . 1 1 7 7 ILE HA H 1 4.071 0.001 . 1 . 226 . . 7 ILE HA . 25180 1 41 . 1 1 7 7 ILE HB H 1 2.009 0.005 . 1 . 282 . . 7 ILE HB . 25180 1 42 . 1 1 7 7 ILE C C 13 176.591 0.02 . 1 . 184 . . 7 ILE C . 25180 1 43 . 1 1 7 7 ILE CA C 13 62.821 0.011 . 1 . 103 . . 7 ILE CA . 25180 1 44 . 1 1 7 7 ILE CB C 13 38.329 0.03 . 1 . 102 . . 7 ILE CB . 25180 1 45 . 1 1 7 7 ILE N N 15 118.850 0.013 . 1 . 26 . . 7 ILE N . 25180 1 46 . 1 1 8 8 THR H H 1 7.887 0.001 . 1 . 1 . . 8 THR H . 25180 1 47 . 1 1 8 8 THR HA H 1 4.367 0.001 . 1 . 227 . . 8 THR HA . 25180 1 48 . 1 1 8 8 THR HB H 1 4.353 0.005 . 1 . 283 . . 8 THR HB . 25180 1 49 . 1 1 8 8 THR C C 13 175.394 0.02 . 1 . 185 . . 8 THR C . 25180 1 50 . 1 1 8 8 THR CA C 13 61.896 0.032 . 1 . 142 . . 8 THR CA . 25180 1 51 . 1 1 8 8 THR CB C 13 69.463 0.011 . 1 . 143 . . 8 THR CB . 25180 1 52 . 1 1 8 8 THR N N 15 111.385 0.024 . 1 . 2 . . 8 THR N . 25180 1 53 . 1 1 9 9 GLU H H 1 8.036 0.0 . 1 . 49 . . 9 GLU H . 25180 1 54 . 1 1 9 9 GLU HA H 1 4.233 0.002 . 1 . 228 . . 9 GLU HA . 25180 1 55 . 1 1 9 9 GLU C C 13 177.102 0.02 . 1 . 186 . . 9 GLU C . 25180 1 56 . 1 1 9 9 GLU CA C 13 57.341 0.038 . 1 . 156 . . 9 GLU CA . 25180 1 57 . 1 1 9 9 GLU CB C 13 29.999 0.02 . 1 . 176 . . 9 GLU CB . 25180 1 58 . 1 1 9 9 GLU N N 15 122.016 0.01 . 1 . 50 . . 9 GLU N . 25180 1 59 . 1 1 10 10 GLU H H 1 8.164 0.004 . 1 . 67 . . 10 GLU H . 25180 1 60 . 1 1 10 10 GLU HA H 1 4.499 0.011 . 1 . 229 . . 10 GLU HA . 25180 1 61 . 1 1 10 10 GLU C C 13 177.122 0.02 . 1 . 198 . . 10 GLU C . 25180 1 62 . 1 1 10 10 GLU CA C 13 56.678 0.079 . 1 . 166 . . 10 GLU CA . 25180 1 63 . 1 1 10 10 GLU CB C 13 29.742 0.001 . 1 . 167 . . 10 GLU CB . 25180 1 64 . 1 1 10 10 GLU N N 15 119.184 0.118 . 1 . 68 . . 10 GLU N . 25180 1 65 . 1 1 11 11 GLY H H 1 8.187 0.001 . 1 . 51 . . 11 GLY H . 25180 1 66 . 1 1 11 11 GLY HA2 H 1 3.977 0.001 . 2 . 230 . . 11 GLY HA2 . 25180 1 67 . 1 1 11 11 GLY HA3 H 1 4.006 0.001 . 2 . 269 . . 11 GLY HA3 . 25180 1 68 . 1 1 11 11 GLY C C 13 174.362 0.02 . 1 . 191 . . 11 GLY C . 25180 1 69 . 1 1 11 11 GLY CA C 13 45.718 0.005 . 1 . 117 . . 11 GLY CA . 25180 1 70 . 1 1 11 11 GLY N N 15 109.214 0.059 . 1 . 52 . . 11 GLY N . 25180 1 71 . 1 1 12 12 ARG H H 1 7.984 0.001 . 1 . 79 . . 12 ARG H . 25180 1 72 . 1 1 12 12 ARG HA H 1 4.319 0.003 . 1 . 231 . . 12 ARG HA . 25180 1 73 . 1 1 12 12 ARG HB2 H 1 1.807 0.005 . 2 . 284 . . 12 ARG HB2 . 25180 1 74 . 1 1 12 12 ARG HB3 H 1 1.913 0.005 . 2 . 285 . . 12 ARG HB3 . 25180 1 75 . 1 1 12 12 ARG C C 13 176.394 0.02 . 1 . 274 . . 12 ARG C . 25180 1 76 . 1 1 12 12 ARG CA C 13 56.558 0.014 . 1 . 94 . . 12 ARG CA . 25180 1 77 . 1 1 12 12 ARG CB C 13 31.137 0.006 . 1 . 157 . . 12 ARG CB . 25180 1 78 . 1 1 12 12 ARG N N 15 119.262 0.008 . 1 . 80 . . 12 ARG N . 25180 1 79 . 1 1 13 13 LEU H H 1 8.171 0.001 . 1 . 272 . . 13 LEU H . 25180 1 80 . 1 1 13 13 LEU HB2 H 1 1.716 0.005 . 2 . 286 . . 13 LEU HB2 . 25180 1 81 . 1 1 13 13 LEU HB3 H 1 1.478 0.005 . 2 . 287 . . 13 LEU HB3 . 25180 1 82 . 1 1 13 13 LEU CA C 13 54.133 0.02 . 1 . 276 . . 13 LEU CA . 25180 1 83 . 1 1 13 13 LEU CB C 13 41.083 0.022 . 1 . 275 . . 13 LEU CB . 25180 1 84 . 1 1 13 13 LEU N N 15 119.266 0.008 . 1 . 273 . . 13 LEU N . 25180 1 85 . 1 1 14 14 PRO C C 13 177.826 0.02 . 1 . 192 . . 14 PRO C . 25180 1 86 . 1 1 15 15 THR H H 1 8.247 0.001 . 1 . 83 . . 15 THR H . 25180 1 87 . 1 1 15 15 THR HA H 1 4.099 0.002 . 1 . 232 . . 15 THR HA . 25180 1 88 . 1 1 15 15 THR HB H 1 4.210 0.005 . 1 . 288 . . 15 THR HB . 25180 1 89 . 1 1 15 15 THR C C 13 175.965 0.02 . 1 . 199 . . 15 THR C . 25180 1 90 . 1 1 15 15 THR CA C 13 64.808 0.016 . 1 . 154 . . 15 THR CA . 25180 1 91 . 1 1 15 15 THR CB C 13 68.710 0.02 . 1 . 153 . . 15 THR CB . 25180 1 92 . 1 1 15 15 THR N N 15 116.427 0.031 . 1 . 84 . . 15 THR N . 25180 1 93 . 1 1 16 16 PHE H H 1 8.102 0.001 . 1 . 57 . . 16 PHE H . 25180 1 94 . 1 1 16 16 PHE HA H 1 4.500 0.004 . 1 . 233 . . 16 PHE HA . 25180 1 95 . 1 1 16 16 PHE C C 13 176.877 0.02 . 1 . 200 . . 16 PHE C . 25180 1 96 . 1 1 16 16 PHE CA C 13 59.567 0.016 . 1 . 150 . . 16 PHE CA . 25180 1 97 . 1 1 16 16 PHE CB C 13 38.390 0.002 . 1 . 151 . . 16 PHE CB . 25180 1 98 . 1 1 16 16 PHE N N 15 119.277 0.017 . 1 . 58 . . 16 PHE N . 25180 1 99 . 1 1 17 17 MET H H 1 7.572 0.001 . 1 . 85 . . 17 MET H . 25180 1 100 . 1 1 17 17 MET HA H 1 4.174 0.005 . 1 . 234 . . 17 MET HA . 25180 1 101 . 1 1 17 17 MET HB2 H 1 1.977 0.005 . 1 . 289 . . 17 MET HB2 . 25180 1 102 . 1 1 17 17 MET HB3 H 1 1.977 0.005 . 1 . 290 . . 17 MET HB3 . 25180 1 103 . 1 1 17 17 MET C C 13 177.118 0.02 . 1 . 201 . . 17 MET C . 25180 1 104 . 1 1 17 17 MET CA C 13 57.400 0.069 . 1 . 138 . . 17 MET CA . 25180 1 105 . 1 1 17 17 MET CB C 13 32.478 0.01 . 1 . 139 . . 17 MET CB . 25180 1 106 . 1 1 17 17 MET N N 15 117.796 0.013 . 1 . 86 . . 17 MET N . 25180 1 107 . 1 1 18 18 THR H H 1 7.826 0.001 . 1 . 69 . . 18 THR H . 25180 1 108 . 1 1 18 18 THR HA H 1 3.945 0.001 . 1 . 235 . . 18 THR HA . 25180 1 109 . 1 1 18 18 THR HB H 1 4.301 0.005 . 1 . 291 . . 18 THR HB . 25180 1 110 . 1 1 18 18 THR C C 13 176.319 0.02 . 1 . 202 . . 18 THR C . 25180 1 111 . 1 1 18 18 THR CA C 13 64.889 0.008 . 1 . 130 . . 18 THR CA . 25180 1 112 . 1 1 18 18 THR CB C 13 68.345 0.017 . 1 . 131 . . 18 THR CB . 25180 1 113 . 1 1 18 18 THR N N 15 111.679 0.014 . 1 . 70 . . 18 THR N . 25180 1 114 . 1 1 19 19 GLN H H 1 8.191 0.001 . 1 . 3 . . 19 GLN H . 25180 1 115 . 1 1 19 19 GLN HA H 1 4.029 0.001 . 1 . 236 . . 19 GLN HA . 25180 1 116 . 1 1 19 19 GLN HB2 H 1 2.181 0.005 . 2 . 292 . . 19 GLN HB2 . 25180 1 117 . 1 1 19 19 GLN HB3 H 1 2.090 0.005 . 2 . 293 . . 19 GLN HB3 . 25180 1 118 . 1 1 19 19 GLN C C 13 177.537 0.02 . 1 . 193 . . 19 GLN C . 25180 1 119 . 1 1 19 19 GLN CA C 13 58.269 0.003 . 1 . 158 . . 19 GLN CA . 25180 1 120 . 1 1 19 19 GLN CB C 13 28.297 0.005 . 1 . 144 . . 19 GLN CB . 25180 1 121 . 1 1 19 19 GLN N N 15 120.590 0.017 . 1 . 4 . . 19 GLN N . 25180 1 122 . 1 1 20 20 LYS H H 1 7.700 0.0 . 1 . 23 . . 20 LYS H . 25180 1 123 . 1 1 20 20 LYS HA H 1 4.182 0.001 . 1 . 237 . . 20 LYS HA . 25180 1 124 . 1 1 20 20 LYS HB2 H 1 1.795 0.005 . 2 . 294 . . 20 LYS HB2 . 25180 1 125 . 1 1 20 20 LYS HB3 H 1 1.890 0.005 . 2 . 295 . . 20 LYS HB3 . 25180 1 126 . 1 1 20 20 LYS C C 13 178.742 0.02 . 1 . 203 . . 20 LYS C . 25180 1 127 . 1 1 20 20 LYS CA C 13 58.040 0.032 . 1 . 160 . . 20 LYS CA . 25180 1 128 . 1 1 20 20 LYS CB C 13 31.872 0.01 . 1 . 159 . . 20 LYS CB . 25180 1 129 . 1 1 20 20 LYS N N 15 117.962 0.014 . 1 . 24 . . 20 LYS N . 25180 1 130 . 1 1 21 21 ALA H H 1 7.971 0.003 . 1 . 148 . . 21 ALA H . 25180 1 131 . 1 1 21 21 ALA HA H 1 4.008 0.003 . 1 . 238 . . 21 ALA HA . 25180 1 132 . 1 1 21 21 ALA HB1 H 1 1.451 0.005 . 1 . 296 . . 21 ALA HB1 . 25180 1 133 . 1 1 21 21 ALA HB2 H 1 1.451 0.005 . 1 . 296 . . 21 ALA HB2 . 25180 1 134 . 1 1 21 21 ALA HB3 H 1 1.451 0.005 . 1 . 296 . . 21 ALA HB3 . 25180 1 135 . 1 1 21 21 ALA C C 13 178.218 0.02 . 1 . 194 . . 21 ALA C . 25180 1 136 . 1 1 21 21 ALA CA C 13 55.071 0.005 . 1 . 133 . . 21 ALA CA . 25180 1 137 . 1 1 21 21 ALA CB C 13 18.326 0.004 . 1 . 174 . . 21 ALA CB . 25180 1 138 . 1 1 21 21 ALA N N 15 120.762 0.016 . 1 . 149 . . 21 ALA N . 25180 1 139 . 1 1 22 22 ARG H H 1 8.047 0.001 . 1 . 29 . . 22 ARG H . 25180 1 140 . 1 1 22 22 ARG HA H 1 3.912 0.005 . 1 . 239 . . 22 ARG HA . 25180 1 141 . 1 1 22 22 ARG C C 13 178.468 0.02 . 1 . 195 . . 22 ARG C . 25180 1 142 . 1 1 22 22 ARG CA C 13 58.977 0.007 . 1 . 146 . . 22 ARG CA . 25180 1 143 . 1 1 22 22 ARG CB C 13 29.833 0.007 . 1 . 147 . . 22 ARG CB . 25180 1 144 . 1 1 22 22 ARG N N 15 116.970 0.011 . 1 . 30 . . 22 ARG N . 25180 1 145 . 1 1 23 23 ASP H H 1 8.249 0.006 . 1 . 43 . . 23 ASP H . 25180 1 146 . 1 1 23 23 ASP HA H 1 4.369 0.001 . 1 . 240 . . 23 ASP HA . 25180 1 147 . 1 1 23 23 ASP HB2 H 1 2.692 0.005 . 2 . 297 . . 23 ASP HB2 . 25180 1 148 . 1 1 23 23 ASP HB3 H 1 2.802 0.005 . 2 . 298 . . 23 ASP HB3 . 25180 1 149 . 1 1 23 23 ASP C C 13 178.364 0.02 . 1 . 196 . . 23 ASP C . 25180 1 150 . 1 1 23 23 ASP CA C 13 57.038 0.036 . 1 . 112 . . 23 ASP CA . 25180 1 151 . 1 1 23 23 ASP CB C 13 39.992 0.005 . 1 . 175 . . 23 ASP CB . 25180 1 152 . 1 1 23 23 ASP N N 15 119.321 0.045 . 1 . 44 . . 23 ASP N . 25180 1 153 . 1 1 24 24 ALA H H 1 7.959 0.0 . 1 . 33 . . 24 ALA H . 25180 1 154 . 1 1 24 24 ALA HA H 1 4.232 0.003 . 1 . 241 . . 24 ALA HA . 25180 1 155 . 1 1 24 24 ALA HB1 H 1 1.516 0.005 . 1 . 299 . . 24 ALA HB1 . 25180 1 156 . 1 1 24 24 ALA HB2 H 1 1.516 0.005 . 1 . 299 . . 24 ALA HB2 . 25180 1 157 . 1 1 24 24 ALA HB3 H 1 1.516 0.005 . 1 . 299 . . 24 ALA HB3 . 25180 1 158 . 1 1 24 24 ALA C C 13 179.902 0.02 . 1 . 197 . . 24 ALA C . 25180 1 159 . 1 1 24 24 ALA CA C 13 54.787 0.013 . 1 . 107 . . 24 ALA CA . 25180 1 160 . 1 1 24 24 ALA CB C 13 18.221 0.009 . 1 . 106 . . 24 ALA CB . 25180 1 161 . 1 1 24 24 ALA N N 15 122.266 0.02 . 1 . 34 . . 24 ALA N . 25180 1 162 . 1 1 25 25 LEU H H 1 8.141 0.001 . 1 . 41 . . 25 LEU H . 25180 1 163 . 1 1 25 25 LEU HA H 1 4.035 0.005 . 1 . 242 . . 25 LEU HA . 25180 1 164 . 1 1 25 25 LEU HB2 H 1 1.648 0.005 . 2 . 300 . . 25 LEU HB2 . 25180 1 165 . 1 1 25 25 LEU HB3 H 1 1.877 0.005 . 2 . 301 . . 25 LEU HB3 . 25180 1 166 . 1 1 25 25 LEU C C 13 179.160 0.02 . 1 . 204 . . 25 LEU C . 25180 1 167 . 1 1 25 25 LEU CA C 13 57.554 0.006 . 1 . 111 . . 25 LEU CA . 25180 1 168 . 1 1 25 25 LEU CB C 13 41.467 0.019 . 1 . 110 . . 25 LEU CB . 25180 1 169 . 1 1 25 25 LEU N N 15 117.775 0.015 . 1 . 42 . . 25 LEU N . 25180 1 170 . 1 1 26 26 ASP H H 1 8.115 0.002 . 1 . 55 . . 26 ASP H . 25180 1 171 . 1 1 26 26 ASP HA H 1 4.467 0.003 . 1 . 243 . . 26 ASP HA . 25180 1 172 . 1 1 26 26 ASP HB2 H 1 2.674 0.005 . 2 . 302 . . 26 ASP HB2 . 25180 1 173 . 1 1 26 26 ASP HB3 H 1 2.847 0.005 . 2 . 303 . . 26 ASP HB3 . 25180 1 174 . 1 1 26 26 ASP C C 13 178.031 0.02 . 1 . 205 . . 26 ASP C . 25180 1 175 . 1 1 26 26 ASP CA C 13 56.670 0.011 . 1 . 122 . . 26 ASP CA . 25180 1 176 . 1 1 26 26 ASP CB C 13 40.508 0.009 . 1 . 123 . . 26 ASP CB . 25180 1 177 . 1 1 26 26 ASP N N 15 118.625 0.031 . 1 . 56 . . 26 ASP N . 25180 1 178 . 1 1 27 27 ASN H H 1 7.848 0.0 . 1 . 21 . . 27 ASN H . 25180 1 179 . 1 1 27 27 ASN HA H 1 4.661 0.002 . 1 . 244 . . 27 ASN HA . 25180 1 180 . 1 1 27 27 ASN HB2 H 1 2.878 0.005 . 1 . 304 . . 27 ASN HB2 . 25180 1 181 . 1 1 27 27 ASN HB3 H 1 2.878 0.005 . 1 . 305 . . 27 ASN HB3 . 25180 1 182 . 1 1 27 27 ASN C C 13 176.286 0.02 . 1 . 206 . . 27 ASN C . 25180 1 183 . 1 1 27 27 ASN CA C 13 54.478 0.018 . 1 . 101 . . 27 ASN CA . 25180 1 184 . 1 1 27 27 ASN CB C 13 39.138 0.002 . 1 . 161 . . 27 ASN CB . 25180 1 185 . 1 1 27 27 ASN N N 15 116.661 0.01 . 1 . 22 . . 27 ASN N . 25180 1 186 . 1 1 28 28 LEU H H 1 7.979 0.001 . 1 . 73 . . 28 LEU H . 25180 1 187 . 1 1 28 28 LEU HA H 1 4.294 0.005 . 1 . 245 . . 28 LEU HA . 25180 1 188 . 1 1 28 28 LEU C C 13 177.540 0.02 . 1 . 207 . . 28 LEU C . 25180 1 189 . 1 1 28 28 LEU CA C 13 56.200 0.011 . 1 . 162 . . 28 LEU CA . 25180 1 190 . 1 1 28 28 LEU CB C 13 41.875 0.004 . 1 . 145 . . 28 LEU CB . 25180 1 191 . 1 1 28 28 LEU N N 15 120.928 0.008 . 1 . 74 . . 28 LEU N . 25180 1 192 . 1 1 29 29 ALA H H 1 8.253 0.001 . 1 . 37 . . 29 ALA H . 25180 1 193 . 1 1 29 29 ALA HA H 1 4.173 0.003 . 1 . 246 . . 29 ALA HA . 25180 1 194 . 1 1 29 29 ALA HB1 H 1 1.525 0.005 . 1 . 306 . . 29 ALA HB1 . 25180 1 195 . 1 1 29 29 ALA HB2 H 1 1.525 0.005 . 1 . 306 . . 29 ALA HB2 . 25180 1 196 . 1 1 29 29 ALA HB3 H 1 1.525 0.005 . 1 . 306 . . 29 ALA HB3 . 25180 1 197 . 1 1 29 29 ALA C C 13 179.662 0.02 . 1 . 208 . . 29 ALA C . 25180 1 198 . 1 1 29 29 ALA CA C 13 54.465 0.009 . 1 . 163 . . 29 ALA CA . 25180 1 199 . 1 1 29 29 ALA CB C 13 18.216 0.007 . 1 . 108 . . 29 ALA CB . 25180 1 200 . 1 1 29 29 ALA N N 15 124.207 0.015 . 1 . 38 . . 29 ALA N . 25180 1 201 . 1 1 30 30 VAL H H 1 7.715 0.0 . 1 . 81 . . 30 VAL H . 25180 1 202 . 1 1 30 30 VAL HA H 1 4.002 0.001 . 1 . 247 . . 30 VAL HA . 25180 1 203 . 1 1 30 30 VAL HB H 1 2.256 0.005 . 1 . 307 . . 30 VAL HB . 25180 1 204 . 1 1 30 30 VAL C C 13 176.761 0.02 . 1 . 209 . . 30 VAL C . 25180 1 205 . 1 1 30 30 VAL CA C 13 63.745 0.003 . 1 . 136 . . 30 VAL CA . 25180 1 206 . 1 1 30 30 VAL CB C 13 31.743 0.004 . 1 . 137 . . 30 VAL CB . 25180 1 207 . 1 1 30 30 VAL N N 15 115.054 0.01 . 1 . 82 . . 30 VAL N . 25180 1 208 . 1 1 31 31 LEU H H 1 7.600 0.001 . 1 . 27 . . 31 LEU H . 25180 1 209 . 1 1 31 31 LEU HA H 1 4.233 0.002 . 1 . 248 . . 31 LEU HA . 25180 1 210 . 1 1 31 31 LEU C C 13 177.377 0.02 . 1 . 187 . . 31 LEU C . 25180 1 211 . 1 1 31 31 LEU CA C 13 55.827 0.023 . 1 . 164 . . 31 LEU CA . 25180 1 212 . 1 1 31 31 LEU CB C 13 41.855 0.008 . 1 . 141 . . 31 LEU CB . 25180 1 213 . 1 1 31 31 LEU N N 15 119.485 0.027 . 1 . 28 . . 31 LEU N . 25180 1 214 . 1 1 32 32 HIS H H 1 8.022 0.0 . 1 . 15 . . 32 HIS H . 25180 1 215 . 1 1 32 32 HIS HA H 1 4.774 0.002 . 1 . 249 . . 32 HIS HA . 25180 1 216 . 1 1 32 32 HIS HB2 H 1 3.270 0.005 . 2 . 308 . . 32 HIS HB2 . 25180 1 217 . 1 1 32 32 HIS HB3 H 1 3.375 0.005 . 2 . 309 . . 32 HIS HB3 . 25180 1 218 . 1 1 32 32 HIS C C 13 175.001 0.02 . 1 . 210 . . 32 HIS C . 25180 1 219 . 1 1 32 32 HIS CA C 13 55.695 0.032 . 1 . 96 . . 32 HIS CA . 25180 1 220 . 1 1 32 32 HIS CB C 13 28.985 0.025 . 1 . 95 . . 32 HIS CB . 25180 1 221 . 1 1 32 32 HIS N N 15 116.090 0.009 . 1 . 16 . . 32 HIS N . 25180 1 222 . 1 1 33 33 THR H H 1 7.923 0.001 . 1 . 59 . . 33 THR H . 25180 1 223 . 1 1 33 33 THR HA H 1 4.308 0.002 . 1 . 250 . . 33 THR HA . 25180 1 224 . 1 1 33 33 THR HB H 1 4.311 0.005 . 1 . 310 . . 33 THR HB . 25180 1 225 . 1 1 33 33 THR C C 13 174.759 0.02 . 1 . 211 . . 33 THR C . 25180 1 226 . 1 1 33 33 THR CA C 13 62.264 0.006 . 1 . 121 . . 33 THR CA . 25180 1 227 . 1 1 33 33 THR CB C 13 69.629 0.006 . 1 . 120 . . 33 THR CB . 25180 1 228 . 1 1 33 33 THR N N 15 113.386 0.007 . 1 . 60 . . 33 THR N . 25180 1 229 . 1 1 34 34 ALA H H 1 8.168 0.001 . 1 . 19 . . 34 ALA H . 25180 1 230 . 1 1 34 34 ALA HA H 1 4.298 0.001 . 1 . 251 . . 34 ALA HA . 25180 1 231 . 1 1 34 34 ALA HB1 H 1 1.427 0.005 . 1 . 311 . . 34 ALA HB1 . 25180 1 232 . 1 1 34 34 ALA HB2 H 1 1.427 0.005 . 1 . 311 . . 34 ALA HB2 . 25180 1 233 . 1 1 34 34 ALA HB3 H 1 1.427 0.005 . 1 . 311 . . 34 ALA HB3 . 25180 1 234 . 1 1 34 34 ALA C C 13 177.983 0.02 . 1 . 212 . . 34 ALA C . 25180 1 235 . 1 1 34 34 ALA CA C 13 52.982 0.003 . 1 . 99 . . 34 ALA CA . 25180 1 236 . 1 1 34 34 ALA CB C 13 18.906 0.012 . 1 . 100 . . 34 ALA CB . 25180 1 237 . 1 1 34 34 ALA N N 15 125.195 0.006 . 1 . 20 . . 34 ALA N . 25180 1 238 . 1 1 35 35 GLU H H 1 8.224 0.002 . 1 . 39 . . 35 GLU H . 25180 1 239 . 1 1 35 35 GLU HA H 1 4.248 0.001 . 1 . 252 . . 35 GLU HA . 25180 1 240 . 1 1 35 35 GLU C C 13 176.547 0.02 . 1 . 213 . . 35 GLU C . 25180 1 241 . 1 1 35 35 GLU CA C 13 56.670 0.013 . 1 . 165 . . 35 GLU CA . 25180 1 242 . 1 1 35 35 GLU CB C 13 29.842 0.005 . 1 . 109 . . 35 GLU CB . 25180 1 243 . 1 1 35 35 GLU N N 15 118.792 0.008 . 1 . 40 . . 35 GLU N . 25180 1 244 . 1 1 36 36 ALA H H 1 8.123 0.001 . 1 . 53 . . 36 ALA H . 25180 1 245 . 1 1 36 36 ALA HA H 1 4.275 0.001 . 1 . 253 . . 36 ALA HA . 25180 1 246 . 1 1 36 36 ALA HB1 H 1 1.415 0.005 . 1 . 312 . . 36 ALA HB1 . 25180 1 247 . 1 1 36 36 ALA HB2 H 1 1.415 0.005 . 1 . 312 . . 36 ALA HB2 . 25180 1 248 . 1 1 36 36 ALA HB3 H 1 1.415 0.005 . 1 . 312 . . 36 ALA HB3 . 25180 1 249 . 1 1 36 36 ALA C C 13 178.267 0.02 . 1 . 214 . . 36 ALA C . 25180 1 250 . 1 1 36 36 ALA CA C 13 52.849 0.002 . 1 . 118 . . 36 ALA CA . 25180 1 251 . 1 1 36 36 ALA CB C 13 18.881 0.006 . 1 . 119 . . 36 ALA CB . 25180 1 252 . 1 1 36 36 ALA N N 15 123.547 0.011 . 1 . 54 . . 36 ALA N . 25180 1 253 . 1 1 37 37 GLY H H 1 8.230 0.001 . 1 . 71 . . 37 GLY H . 25180 1 254 . 1 1 37 37 GLY HA2 H 1 4.016 0.0 . 2 . 254 . . 37 GLY HA2 . 25180 1 255 . 1 1 37 37 GLY HA3 H 1 3.930 0.004 . 2 . 268 . . 37 GLY HA3 . 25180 1 256 . 1 1 37 37 GLY C C 13 174.852 0.02 . 1 . 215 . . 37 GLY C . 25180 1 257 . 1 1 37 37 GLY CA C 13 45.459 0.04 . 1 . 132 . . 37 GLY CA . 25180 1 258 . 1 1 37 37 GLY N N 15 107.569 0.007 . 1 . 72 . . 37 GLY N . 25180 1 259 . 1 1 38 38 GLY H H 1 8.178 0.001 . 1 . 168 . . 38 GLY H . 25180 1 260 . 1 1 38 38 GLY HA2 H 1 3.991 0.001 . 1 . 255 . . 38 GLY HA2 . 25180 1 261 . 1 1 38 38 GLY C C 13 174.481 0.02 . 1 . 216 . . 38 GLY C . 25180 1 262 . 1 1 38 38 GLY CA C 13 45.418 0.017 . 1 . 170 . . 38 GLY CA . 25180 1 263 . 1 1 38 38 GLY N N 15 108.328 0.01 . 1 . 169 . . 38 GLY N . 25180 1 264 . 1 1 39 39 ARG H H 1 8.054 0.001 . 1 . 13 . . 39 ARG H . 25180 1 265 . 1 1 39 39 ARG HA H 1 4.272 0.001 . 1 . 265 . . 39 ARG HA . 25180 1 266 . 1 1 39 39 ARG HB2 H 1 1.757 0.005 . 1 . 313 . . 39 ARG HB2 . 25180 1 267 . 1 1 39 39 ARG HB3 H 1 1.757 0.005 . 1 . 314 . . 39 ARG HB3 . 25180 1 268 . 1 1 39 39 ARG C C 13 176.375 0.02 . 1 . 217 . . 39 ARG C . 25180 1 269 . 1 1 39 39 ARG CA C 13 56.543 0.005 . 1 . 177 . . 39 ARG CA . 25180 1 270 . 1 1 39 39 ARG CB C 13 30.537 0.01 . 1 . 93 . . 39 ARG CB . 25180 1 271 . 1 1 39 39 ARG N N 15 119.951 0.011 . 1 . 14 . . 39 ARG N . 25180 1 272 . 1 1 40 40 ALA H H 1 8.175 0.001 . 1 . 63 . . 40 ALA H . 25180 1 273 . 1 1 40 40 ALA HA H 1 4.261 0.003 . 1 . 256 . . 40 ALA HA . 25180 1 274 . 1 1 40 40 ALA HB1 H 1 1.331 0.005 . 1 . 315 . . 40 ALA HB1 . 25180 1 275 . 1 1 40 40 ALA HB2 H 1 1.331 0.005 . 1 . 315 . . 40 ALA HB2 . 25180 1 276 . 1 1 40 40 ALA HB3 H 1 1.331 0.005 . 1 . 315 . . 40 ALA HB3 . 25180 1 277 . 1 1 40 40 ALA C C 13 177.449 0.02 . 1 . 218 . . 40 ALA C . 25180 1 278 . 1 1 40 40 ALA CA C 13 52.879 0.007 . 1 . 126 . . 40 ALA CA . 25180 1 279 . 1 1 40 40 ALA CB C 13 18.939 0.006 . 1 . 127 . . 40 ALA CB . 25180 1 280 . 1 1 40 40 ALA N N 15 123.063 0.007 . 1 . 64 . . 40 ALA N . 25180 1 281 . 1 1 41 41 TYR H H 1 7.861 0.0 . 1 . 35 . . 41 TYR H . 25180 1 282 . 1 1 41 41 TYR HA H 1 4.437 0.003 . 1 . 257 . . 41 TYR HA . 25180 1 283 . 1 1 41 41 TYR C C 13 175.786 0.02 . 1 . 266 . . 41 TYR C . 25180 1 284 . 1 1 41 41 TYR CA C 13 58.358 0.008 . 1 . 140 . . 41 TYR CA . 25180 1 285 . 1 1 41 41 TYR CB C 13 38.338 0.02 . 1 . 171 . . 41 TYR CB . 25180 1 286 . 1 1 41 41 TYR N N 15 117.574 0.012 . 1 . 36 . . 41 TYR N . 25180 1 287 . 1 1 42 42 ASN H H 1 8.064 0.001 . 1 . 65 . . 42 ASN H . 25180 1 288 . 1 1 42 42 ASN HA H 1 4.548 0.001 . 1 . 258 . . 42 ASN HA . 25180 1 289 . 1 1 42 42 ASN HB2 H 1 2.716 0.005 . 1 . 316 . . 42 ASN HB2 . 25180 1 290 . 1 1 42 42 ASN HB3 H 1 2.716 0.005 . 1 . 317 . . 42 ASN HB3 . 25180 1 291 . 1 1 42 42 ASN C C 13 175.417 0.02 . 1 . 219 . . 42 ASN C . 25180 1 292 . 1 1 42 42 ASN CA C 13 53.761 0.008 . 1 . 128 . . 42 ASN CA . 25180 1 293 . 1 1 42 42 ASN CB C 13 38.662 0.02 . 1 . 129 . . 42 ASN CB . 25180 1 294 . 1 1 42 42 ASN N N 15 118.511 0.012 . 1 . 66 . . 42 ASN N . 25180 1 295 . 1 1 43 43 HIS H H 1 7.990 0.001 . 1 . 47 . . 43 HIS H . 25180 1 296 . 1 1 43 43 HIS HA H 1 4.551 0.005 . 1 . 259 . . 43 HIS HA . 25180 1 297 . 1 1 43 43 HIS HB2 H 1 3.162 0.005 . 2 . 318 . . 43 HIS HB2 . 25180 1 298 . 1 1 43 43 HIS HB3 H 1 3.260 0.005 . 2 . 319 . . 43 HIS HB3 . 25180 1 299 . 1 1 43 43 HIS C C 13 174.579 0.02 . 1 . 220 . . 43 HIS C . 25180 1 300 . 1 1 43 43 HIS CA C 13 56.184 0.001 . 1 . 116 . . 43 HIS CA . 25180 1 301 . 1 1 43 43 HIS CB C 13 28.883 0.009 . 1 . 115 . . 43 HIS CB . 25180 1 302 . 1 1 43 43 HIS N N 15 117.964 0.018 . 1 . 48 . . 43 HIS N . 25180 1 303 . 1 1 44 44 ALA H H 1 8.048 0.0 . 1 . 17 . . 44 ALA H . 25180 1 304 . 1 1 44 44 ALA HA H 1 4.290 0.001 . 1 . 260 . . 44 ALA HA . 25180 1 305 . 1 1 44 44 ALA HB1 H 1 1.403 0.005 . 1 . 320 . . 44 ALA HB1 . 25180 1 306 . 1 1 44 44 ALA HB2 H 1 1.403 0.005 . 1 . 320 . . 44 ALA HB2 . 25180 1 307 . 1 1 44 44 ALA HB3 H 1 1.403 0.005 . 1 . 320 . . 44 ALA HB3 . 25180 1 308 . 1 1 44 44 ALA C C 13 178.055 0.02 . 1 . 267 . . 44 ALA C . 25180 1 309 . 1 1 44 44 ALA CA C 13 53.030 0.014 . 1 . 97 . . 44 ALA CA . 25180 1 310 . 1 1 44 44 ALA CB C 13 19.154 0.004 . 1 . 98 . . 44 ALA CB . 25180 1 311 . 1 1 44 44 ALA N N 15 122.753 0.01 . 1 . 18 . . 44 ALA N . 25180 1 312 . 1 1 45 45 LEU H H 1 8.055 0.001 . 1 . 11 . . 45 LEU H . 25180 1 313 . 1 1 45 45 LEU HA H 1 4.270 0.003 . 1 . 261 . . 45 LEU HA . 25180 1 314 . 1 1 45 45 LEU HB2 H 1 1.628 0.005 . 2 . 323 . . 45 LEU HB2 . 25180 1 315 . 1 1 45 45 LEU HB3 H 1 1.705 0.005 . 2 . 324 . . 45 LEU HB3 . 25180 1 316 . 1 1 45 45 LEU C C 13 177.726 0.02 . 1 . 188 . . 45 LEU C . 25180 1 317 . 1 1 45 45 LEU CA C 13 55.631 0.005 . 1 . 91 . . 45 LEU CA . 25180 1 318 . 1 1 45 45 LEU CB C 13 41.661 0.032 . 1 . 92 . . 45 LEU CB . 25180 1 319 . 1 1 45 45 LEU N N 15 119.077 0.013 . 1 . 12 . . 45 LEU N . 25180 1 320 . 1 1 46 46 SER H H 1 7.921 0.001 . 1 . 31 . . 46 SER H . 25180 1 321 . 1 1 46 46 SER HA H 1 4.379 0.002 . 1 . 262 . . 46 SER HA . 25180 1 322 . 1 1 46 46 SER HB2 H 1 3.868 0.005 . 2 . 321 . . 46 SER HB2 . 25180 1 323 . 1 1 46 46 SER HB3 H 1 3.911 0.005 . 2 . 322 . . 46 SER HB3 . 25180 1 324 . 1 1 46 46 SER C C 13 174.529 0.02 . 1 . 189 . . 46 SER C . 25180 1 325 . 1 1 46 46 SER CA C 13 58.739 0.01 . 1 . 105 . . 46 SER CA . 25180 1 326 . 1 1 46 46 SER CB C 13 63.649 0.008 . 1 . 104 . . 46 SER CB . 25180 1 327 . 1 1 46 46 SER N N 15 114.184 0.017 . 1 . 32 . . 46 SER N . 25180 1 328 . 1 1 47 47 GLU H H 1 8.099 0.001 . 1 . 61 . . 47 GLU H . 25180 1 329 . 1 1 47 47 GLU HA H 1 4.356 0.004 . 1 . 263 . . 47 GLU HA . 25180 1 330 . 1 1 47 47 GLU HB2 H 1 1.915 0.005 . 2 . 325 . . 47 GLU HB2 . 25180 1 331 . 1 1 47 47 GLU HB3 H 1 2.143 0.005 . 2 . 326 . . 47 GLU HB3 . 25180 1 332 . 1 1 47 47 GLU C C 13 175.554 0.02 . 1 . 190 . . 47 GLU C . 25180 1 333 . 1 1 47 47 GLU CA C 13 56.089 0.001 . 1 . 125 . . 47 GLU CA . 25180 1 334 . 1 1 47 47 GLU CB C 13 30.108 0.002 . 1 . 124 . . 47 GLU CB . 25180 1 335 . 1 1 47 47 GLU N N 15 121.985 0.007 . 1 . 62 . . 47 GLU N . 25180 1 336 . 1 1 48 48 LEU H H 1 7.625 0.0 . 1 . 9 . . 48 LEU H . 25180 1 337 . 1 1 48 48 LEU HA H 1 4.134 0.001 . 1 . 264 . . 48 LEU HA . 25180 1 338 . 1 1 48 48 LEU HB2 H 1 1.579 0.005 . 1 . 327 . . 48 LEU HB2 . 25180 1 339 . 1 1 48 48 LEU HB3 H 1 1.579 0.005 . 1 . 328 . . 48 LEU HB3 . 25180 1 340 . 1 1 48 48 LEU CA C 13 56.760 0.002 . 1 . 173 . . 48 LEU CA . 25180 1 341 . 1 1 48 48 LEU CB C 13 43.001 0.018 . 1 . 172 . . 48 LEU CB . 25180 1 342 . 1 1 48 48 LEU N N 15 127.757 0.006 . 1 . 10 . . 48 LEU N . 25180 1 stop_ save_