data_19568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19568 _Entry.Title ; assignment of the transmembrane domain of insulin receptor in detergent micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-19 _Entry.Accession_date 2013-10-19 _Entry.Last_release_date . _Entry.Original_release_date . _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 Qingxin Li . . . 19568 2 Yinglei Wong . . . 19568 3 Congbao Kang . . . 19568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 19568 '15N chemical shifts' 46 19568 '1H chemical shifts' 98 19568 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 2 . . 2014-04-24 2013-10-19 update BMRB 'update entry citation' 19568 1 . . 2014-02-12 2013-10-19 original author 'original release' 19568 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MFR 'BMRB Entry Tracking System' 19568 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19568 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24440425 _Citation.Full_citation . _Citation.Title 'Solution structure of the transmembrane domain of the insulin receptor in detergent micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1838 _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 1313 _Citation.Page_last 1321 _Citation.Year 2014 _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 Qingxin Li . . . 19568 1 2 'Ying Lei' Wong . . . 19568 1 3 CongBao Kang . . . 19568 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'insulin receptor' 19568 1 'membrane protein' 19568 1 micelles 19568 1 'NMR assignment' 19568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19568 _Assembly.ID 1 _Assembly.Name ISUR _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ISUR 1 $ISU A . yes native no no . . . 19568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ISU _Entity.Sf_category entity _Entity.Sf_framecode ISU _Entity.Entry_ID 19568 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ISU _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 ; MTYFYVTDYLDVPSNIAKII IGPLIFVFLFSVVIGSIYLF LRKRQPDGPLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1 _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MFR . "Solution Structure Of The Transmembrane Domain Of The Insulin Receptor In Micelles" . . . . . 100.00 57 100.00 100.00 1.76e-31 . . . . 19568 1 2 no DBJ BAD92098 . "insulin receptor variant [Homo sapiens]" . . . . . 85.96 833 100.00 100.00 1.17e-24 . . . . 19568 1 3 no EMBL CAA26096 . "unnamed protein product [Homo sapiens]" . . . . . 85.96 1370 100.00 100.00 1.23e-24 . . . . 19568 1 4 no GB AAA39318 . "insulin receptor [Mus musculus]" . . . . . 85.96 1372 97.96 100.00 2.29e-24 . . . . 19568 1 5 no GB AAA41441 . "insulin receptor precursor [Rattus norvegicus]" . . . . . 85.96 1383 97.96 100.00 2.30e-24 . . . . 19568 1 6 no GB AAA59174 . "insulin receptor precursor [Homo sapiens]" . . . . . 85.96 1382 100.00 100.00 1.24e-24 . . . . 19568 1 7 no GB AAA59176 . "insulin receptor (AA at 78), partial [Homo sapiens]" . . . . . 85.96 192 100.00 100.00 8.07e-26 . . . . 19568 1 8 no GB AAA59177 . "insulin receptor (AA at 78), partial [Homo sapiens]" . . . . . 85.96 192 100.00 100.00 8.07e-26 . . . . 19568 1 9 no PRF 1104300A . "insulin receptor precursor" . . . . . 85.96 1370 100.00 100.00 1.23e-24 . . . . 19568 1 10 no REF NP_000199 . "insulin receptor isoform Long preproprotein [Homo sapiens]" . . . . . 85.96 1382 100.00 100.00 1.24e-24 . . . . 19568 1 11 no REF NP_001073285 . "insulin receptor isoform Short preproprotein [Homo sapiens]" . . . . . 85.96 1370 100.00 100.00 1.23e-24 . . . . 19568 1 12 no REF NP_034698 . "insulin receptor precursor [Mus musculus]" . . . . . 85.96 1372 97.96 100.00 2.29e-24 . . . . 19568 1 13 no REF NP_058767 . "insulin receptor preproprotein [Rattus norvegicus]" . . . . . 85.96 1384 97.96 100.00 2.30e-24 . . . . 19568 1 14 no REF XP_001094337 . "PREDICTED: insulin receptor [Macaca mulatta]" . . . . . 85.96 1269 97.96 100.00 1.78e-24 . . . . 19568 1 15 no SP P06213 . "RecName: Full=Insulin receptor; Short=IR; AltName: CD_antigen=CD220; Contains: RecName: Full=Insulin receptor subunit alpha; Co" . . . . . 85.96 1382 100.00 100.00 1.24e-24 . . . . 19568 1 16 no SP P15127 . "RecName: Full=Insulin receptor; Short=IR; AltName: CD_antigen=CD220; Contains: RecName: Full=Insulin receptor subunit alpha; Co" . . . . . 85.96 1383 97.96 100.00 2.30e-24 . . . . 19568 1 17 no SP P15208 . "RecName: Full=Insulin receptor; Short=IR; AltName: CD_antigen=CD220; Contains: RecName: Full=Insulin receptor subunit alpha; Co" . . . . . 85.96 1372 97.96 100.00 2.29e-24 . . . . 19568 1 18 no TPG DAA27957 . "TPA: insulin receptor [Bos taurus]" . . . . . 85.96 1357 97.96 97.96 2.54e-23 . . . . 19568 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 19568 1 2 . THR . 19568 1 3 . TYR . 19568 1 4 . PHE . 19568 1 5 . TYR . 19568 1 6 . VAL . 19568 1 7 . THR . 19568 1 8 . ASP . 19568 1 9 . TYR . 19568 1 10 . LEU . 19568 1 11 . ASP . 19568 1 12 . VAL . 19568 1 13 . PRO . 19568 1 14 . SER . 19568 1 15 . ASN . 19568 1 16 . ILE . 19568 1 17 . ALA . 19568 1 18 . LYS . 19568 1 19 . ILE . 19568 1 20 . ILE . 19568 1 21 . ILE . 19568 1 22 . GLY . 19568 1 23 . PRO . 19568 1 24 . LEU . 19568 1 25 . ILE . 19568 1 26 . PHE . 19568 1 27 . VAL . 19568 1 28 . PHE . 19568 1 29 . LEU . 19568 1 30 . PHE . 19568 1 31 . SER . 19568 1 32 . VAL . 19568 1 33 . VAL . 19568 1 34 . ILE . 19568 1 35 . GLY . 19568 1 36 . SER . 19568 1 37 . ILE . 19568 1 38 . TYR . 19568 1 39 . LEU . 19568 1 40 . PHE . 19568 1 41 . LEU . 19568 1 42 . ARG . 19568 1 43 . LYS . 19568 1 44 . ARG . 19568 1 45 . GLN . 19568 1 46 . PRO . 19568 1 47 . ASP . 19568 1 48 . GLY . 19568 1 49 . PRO . 19568 1 50 . LEU . 19568 1 51 . GLU . 19568 1 52 . HIS . 19568 1 53 . HIS . 19568 1 54 . HIS . 19568 1 55 . HIS . 19568 1 56 . HIS . 19568 1 57 . HIS . 19568 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19568 1 . THR 2 2 19568 1 . TYR 3 3 19568 1 . PHE 4 4 19568 1 . TYR 5 5 19568 1 . VAL 6 6 19568 1 . THR 7 7 19568 1 . ASP 8 8 19568 1 . TYR 9 9 19568 1 . LEU 10 10 19568 1 . ASP 11 11 19568 1 . VAL 12 12 19568 1 . PRO 13 13 19568 1 . SER 14 14 19568 1 . ASN 15 15 19568 1 . ILE 16 16 19568 1 . ALA 17 17 19568 1 . LYS 18 18 19568 1 . ILE 19 19 19568 1 . ILE 20 20 19568 1 . ILE 21 21 19568 1 . GLY 22 22 19568 1 . PRO 23 23 19568 1 . LEU 24 24 19568 1 . ILE 25 25 19568 1 . PHE 26 26 19568 1 . VAL 27 27 19568 1 . PHE 28 28 19568 1 . LEU 29 29 19568 1 . PHE 30 30 19568 1 . SER 31 31 19568 1 . VAL 32 32 19568 1 . VAL 33 33 19568 1 . ILE 34 34 19568 1 . GLY 35 35 19568 1 . SER 36 36 19568 1 . ILE 37 37 19568 1 . TYR 38 38 19568 1 . LEU 39 39 19568 1 . PHE 40 40 19568 1 . LEU 41 41 19568 1 . ARG 42 42 19568 1 . LYS 43 43 19568 1 . ARG 44 44 19568 1 . GLN 45 45 19568 1 . PRO 46 46 19568 1 . ASP 47 47 19568 1 . GLY 48 48 19568 1 . PRO 49 49 19568 1 . LEU 50 50 19568 1 . GLU 51 51 19568 1 . HIS 52 52 19568 1 . HIS 53 53 19568 1 . HIS 54 54 19568 1 . HIS 55 55 19568 1 . HIS 56 56 19568 1 . HIS 57 57 19568 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 19568 _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 $ISU . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19568 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 19568 _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 $ISU . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . . . . . . . . . . . . . . pET29b . . . . . . 19568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19568 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, pH6.5, 2% DPC' _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 ISU '[U-100% 15N]' . . 1 $ISU . . . 0.2 0.4 mM . . . . 19568 1 2 ISU '[U-100% 13C; U-100% 15N]' . . 1 $ISU . . . 0.2 0.4 mM . . . . 19568 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19568 1 4 DPC 'natural abundance' . . . . . . 2 . . % . . . . 19568 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19568 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19568 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM sodium phosphate, pH6.5, 2% DPC and 1 mM DTT' 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' 20 . mM 19568 1 pH 6.5 . pH 19568 1 pressure 1 . atm 19568 1 temperature 313 . K 19568 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19568 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19568 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19568 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19568 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19568 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19568 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19568 _Software.ID 3 _Software.Name NMRView _Software.Version 4.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19568 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19568 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19568 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19568 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19568 4 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 19568 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19568 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19568 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19568 1 2 spectrometer_2 Bruker Avance . 700 . . . 19568 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 19568 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19568 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19568 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 19568 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19568 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19568 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19568 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19568 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19568 1 4 '3D HNCACB' . . . 19568 1 5 '3D HNCO' . . . 19568 1 6 '3D HBHA(CO)NH' . . . 19568 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.403 0.05 . 1 . . . A 1 MET HA . 19568 1 2 . 1 1 1 1 MET C C 13 176.208 0.2 . 1 . . . A 1 MET C . 19568 1 3 . 1 1 1 1 MET CA C 13 55.045 0.2 . 1 . . . A 1 MET CA . 19568 1 4 . 1 1 1 1 MET CB C 13 33.055 0.2 . 1 . . . A 1 MET CB . 19568 1 5 . 1 1 1 1 MET N N 15 128.215 0.1 . 1 . . . A 1 MET N . 19568 1 6 . 1 1 2 2 THR H H 1 8.100 0.05 . 1 . . . A 2 THR H . 19568 1 7 . 1 1 2 2 THR HA H 1 4.076 0.05 . 1 . . . A 2 THR HA . 19568 1 8 . 1 1 2 2 THR C C 13 174.729 0.2 . 1 . . . A 2 THR C . 19568 1 9 . 1 1 2 2 THR CA C 13 63.234 0.2 . 1 . . . A 2 THR CA . 19568 1 10 . 1 1 2 2 THR CB C 13 69.247 0.2 . 1 . . . A 2 THR CB . 19568 1 11 . 1 1 2 2 THR N N 15 113.734 0.1 . 1 . . . A 2 THR N . 19568 1 12 . 1 1 3 3 TYR H H 1 7.911 0.05 . 1 . . . A 3 TYR H . 19568 1 13 . 1 1 3 3 TYR HA H 1 4.239 0.05 . 1 . . . A 3 TYR HA . 19568 1 14 . 1 1 3 3 TYR C C 13 175.468 0.2 . 1 . . . A 3 TYR C . 19568 1 15 . 1 1 3 3 TYR CA C 13 59.361 0.2 . 1 . . . A 3 TYR CA . 19568 1 16 . 1 1 3 3 TYR CB C 13 38.536 0.2 . 1 . . . A 3 TYR CB . 19568 1 17 . 1 1 3 3 TYR N N 15 119.785 0.1 . 1 . . . A 3 TYR N . 19568 1 18 . 1 1 4 4 PHE H H 1 7.634 0.05 . 1 . . . A 4 PHE H . 19568 1 19 . 1 1 4 4 PHE HA H 1 4.440 0.05 . 1 . . . A 4 PHE HA . 19568 1 20 . 1 1 4 4 PHE C C 13 174.872 0.2 . 1 . . . A 4 PHE C . 19568 1 21 . 1 1 4 4 PHE CA C 13 58.593 0.2 . 1 . . . A 4 PHE CA . 19568 1 22 . 1 1 4 4 PHE CB C 13 39.220 0.2 . 1 . . . A 4 PHE CB . 19568 1 23 . 1 1 4 4 PHE N N 15 117.223 0.1 . 1 . . . A 4 PHE N . 19568 1 24 . 1 1 5 5 TYR H H 1 7.877 0.05 . 1 . . . A 5 TYR H . 19568 1 25 . 1 1 5 5 TYR HA H 1 4.539 0.05 . 1 . . . A 5 TYR HA . 19568 1 26 . 1 1 5 5 TYR C C 13 176.539 0.2 . 1 . . . A 5 TYR C . 19568 1 27 . 1 1 5 5 TYR CA C 13 58.768 0.2 . 1 . . . A 5 TYR CA . 19568 1 28 . 1 1 5 5 TYR CB C 13 38.267 0.2 . 1 . . . A 5 TYR CB . 19568 1 29 . 1 1 5 5 TYR N N 15 118.715 0.1 . 1 . . . A 5 TYR N . 19568 1 30 . 1 1 6 6 VAL H H 1 7.930 0.05 . 1 . . . A 6 VAL H . 19568 1 31 . 1 1 6 6 VAL HA H 1 3.934 0.05 . 1 . . . A 6 VAL HA . 19568 1 32 . 1 1 6 6 VAL C C 13 176.487 0.2 . 1 . . . A 6 VAL C . 19568 1 33 . 1 1 6 6 VAL CA C 13 64.462 0.2 . 1 . . . A 6 VAL CA . 19568 1 34 . 1 1 6 6 VAL CB C 13 31.983 0.2 . 1 . . . A 6 VAL CB . 19568 1 35 . 1 1 6 6 VAL N N 15 118.275 0.1 . 1 . . . A 6 VAL N . 19568 1 36 . 1 1 7 7 THR H H 1 7.814 0.05 . 1 . . . A 7 THR H . 19568 1 37 . 1 1 7 7 THR HA H 1 4.212 0.05 . 1 . . . A 7 THR HA . 19568 1 38 . 1 1 7 7 THR C C 13 175.536 0.2 . 1 . . . A 7 THR C . 19568 1 39 . 1 1 7 7 THR CA C 13 64.289 0.2 . 1 . . . A 7 THR CA . 19568 1 40 . 1 1 7 7 THR CB C 13 68.479 0.2 . 1 . . . A 7 THR CB . 19568 1 41 . 1 1 7 7 THR N N 15 111.175 0.1 . 1 . . . A 7 THR N . 19568 1 42 . 1 1 8 8 ASP H H 1 8.006 0.05 . 1 . . . A 8 ASP H . 19568 1 43 . 1 1 8 8 ASP HA H 1 4.446 0.05 . 1 . . . A 8 ASP HA . 19568 1 44 . 1 1 8 8 ASP CA C 13 56.017 0.2 . 1 . . . A 8 ASP CA . 19568 1 45 . 1 1 8 8 ASP CB C 13 40.695 0.2 . 1 . . . A 8 ASP CB . 19568 1 46 . 1 1 8 8 ASP N N 15 121.151 0.1 . 1 . . . A 8 ASP N . 19568 1 47 . 1 1 9 9 TYR H H 1 7.726 0.05 . 1 . . . A 9 TYR H . 19568 1 48 . 1 1 9 9 TYR HA H 1 4.341 0.05 . 1 . . . A 9 TYR HA . 19568 1 49 . 1 1 9 9 TYR C C 13 176.025 0.2 . 1 . . . A 9 TYR C . 19568 1 50 . 1 1 9 9 TYR CA C 13 59.525 0.2 . 1 . . . A 9 TYR CA . 19568 1 51 . 1 1 9 9 TYR CB C 13 39.333 0.2 . 1 . . . A 9 TYR CB . 19568 1 52 . 1 1 9 9 TYR N N 15 117.806 0.1 . 1 . . . A 9 TYR N . 19568 1 53 . 1 1 10 10 LEU H H 1 7.514 0.05 . 1 . . . A 10 LEU H . 19568 1 54 . 1 1 10 10 LEU HA H 1 4.277 0.05 . 1 . . . A 10 LEU HA . 19568 1 55 . 1 1 10 10 LEU C C 13 175.391 0.2 . 1 . . . A 10 LEU C . 19568 1 56 . 1 1 10 10 LEU CA C 13 54.693 0.2 . 1 . . . A 10 LEU CA . 19568 1 57 . 1 1 10 10 LEU CB C 13 43.009 0.2 . 1 . . . A 10 LEU CB . 19568 1 58 . 1 1 10 10 LEU N N 15 116.985 0.1 . 1 . . . A 10 LEU N . 19568 1 59 . 1 1 11 11 ASP H H 1 7.978 0.05 . 1 . . . A 11 ASP H . 19568 1 60 . 1 1 11 11 ASP HA H 1 4.516 0.05 . 1 . . . A 11 ASP HA . 19568 1 61 . 1 1 11 11 ASP HB3 H 1 2.429 0.05 . 2 . . . A 11 ASP HB3 . 19568 1 62 . 1 1 11 11 ASP CA C 13 53.877 0.2 . 1 . . . A 11 ASP CA . 19568 1 63 . 1 1 11 11 ASP CB C 13 40.610 0.2 . 1 . . . A 11 ASP CB . 19568 1 64 . 1 1 11 11 ASP N N 15 120.049 0.1 . 1 . . . A 11 ASP N . 19568 1 65 . 1 1 12 12 VAL H H 1 7.780 0.05 . 1 . . . A 12 VAL H . 19568 1 66 . 1 1 12 12 VAL CA C 13 59.819 0.2 . 1 . . . A 12 VAL CA . 19568 1 67 . 1 1 12 12 VAL N N 15 118.837 0.1 . 1 . . . A 12 VAL N . 19568 1 68 . 1 1 13 13 PRO HA H 1 4.080 0.05 . 1 . . . A 13 PRO HA . 19568 1 69 . 1 1 13 13 PRO CA C 13 63.373 0.2 . 1 . . . A 13 PRO CA . 19568 1 70 . 1 1 13 13 PRO CB C 13 31.965 0.2 . 1 . . . A 13 PRO CB . 19568 1 71 . 1 1 14 14 SER H H 1 8.631 0.05 . 1 . . . A 14 SER H . 19568 1 72 . 1 1 14 14 SER HA H 1 4.080 0.05 . 1 . . . A 14 SER HA . 19568 1 73 . 1 1 14 14 SER CA C 13 61.149 0.2 . 1 . . . A 14 SER CA . 19568 1 74 . 1 1 14 14 SER N N 15 117.102 0.1 . 1 . . . A 14 SER N . 19568 1 75 . 1 1 15 15 ASN H H 1 8.500 0.05 . 1 . . . A 15 ASN H . 19568 1 76 . 1 1 15 15 ASN HA H 1 4.504 0.05 . 1 . . . A 15 ASN HA . 19568 1 77 . 1 1 15 15 ASN C C 13 176.447 0.2 . 1 . . . A 15 ASN C . 19568 1 78 . 1 1 15 15 ASN CA C 13 55.409 0.2 . 1 . . . A 15 ASN CA . 19568 1 79 . 1 1 15 15 ASN CB C 13 37.458 0.2 . 1 . . . A 15 ASN CB . 19568 1 80 . 1 1 15 15 ASN N N 15 118.240 0.1 . 1 . . . A 15 ASN N . 19568 1 81 . 1 1 16 16 ILE H H 1 7.499 0.05 . 1 . . . A 16 ILE H . 19568 1 82 . 1 1 16 16 ILE HA H 1 3.985 0.05 . 1 . . . A 16 ILE HA . 19568 1 83 . 1 1 16 16 ILE HB H 1 1.991 0.05 . 1 . . . A 16 ILE HB . 19568 1 84 . 1 1 16 16 ILE C C 13 176.784 0.2 . 1 . . . A 16 ILE C . 19568 1 85 . 1 1 16 16 ILE CA C 13 62.338 0.2 . 1 . . . A 16 ILE CA . 19568 1 86 . 1 1 16 16 ILE CB C 13 37.645 0.2 . 1 . . . A 16 ILE CB . 19568 1 87 . 1 1 16 16 ILE N N 15 118.674 0.1 . 1 . . . A 16 ILE N . 19568 1 88 . 1 1 17 17 ALA H H 1 8.154 0.05 . 1 . . . A 17 ALA H . 19568 1 89 . 1 1 17 17 ALA HA H 1 3.906 0.05 . 1 . . . A 17 ALA HA . 19568 1 90 . 1 1 17 17 ALA C C 13 178.295 0.2 . 1 . . . A 17 ALA C . 19568 1 91 . 1 1 17 17 ALA CA C 13 55.267 0.2 . 1 . . . A 17 ALA CA . 19568 1 92 . 1 1 17 17 ALA CB C 13 18.538 0.2 . 1 . . . A 17 ALA CB . 19568 1 93 . 1 1 17 17 ALA N N 15 123.146 0.1 . 1 . . . A 17 ALA N . 19568 1 94 . 1 1 18 18 LYS H H 1 7.867 0.05 . 1 . . . A 18 LYS H . 19568 1 95 . 1 1 18 18 LYS HA H 1 3.949 0.05 . 1 . . . A 18 LYS HA . 19568 1 96 . 1 1 18 18 LYS C C 13 177.195 0.2 . 1 . . . A 18 LYS C . 19568 1 97 . 1 1 18 18 LYS CA C 13 59.407 0.2 . 1 . . . A 18 LYS CA . 19568 1 98 . 1 1 18 18 LYS CB C 13 32.787 0.2 . 1 . . . A 18 LYS CB . 19568 1 99 . 1 1 18 18 LYS N N 15 113.996 0.1 . 1 . . . A 18 LYS N . 19568 1 100 . 1 1 19 19 ILE H H 1 7.395 0.05 . 1 . . . A 19 ILE H . 19568 1 101 . 1 1 19 19 ILE HA H 1 4.050 0.05 . 1 . . . A 19 ILE HA . 19568 1 102 . 1 1 19 19 ILE HB H 1 2.017 0.05 . 1 . . . A 19 ILE HB . 19568 1 103 . 1 1 19 19 ILE C C 13 175.727 0.2 . 1 . . . A 19 ILE C . 19568 1 104 . 1 1 19 19 ILE CA C 13 62.912 0.2 . 1 . . . A 19 ILE CA . 19568 1 105 . 1 1 19 19 ILE CB C 13 38.712 0.2 . 1 . . . A 19 ILE CB . 19568 1 106 . 1 1 19 19 ILE N N 15 115.051 0.1 . 1 . . . A 19 ILE N . 19568 1 107 . 1 1 20 20 ILE H H 1 7.468 0.05 . 1 . . . A 20 ILE H . 19568 1 108 . 1 1 20 20 ILE CA C 13 62.423 0.2 . 1 . . . A 20 ILE CA . 19568 1 109 . 1 1 20 20 ILE CB C 13 38.872 0.2 . 1 . . . A 20 ILE CB . 19568 1 110 . 1 1 20 20 ILE N N 15 113.857 0.1 . 1 . . . A 20 ILE N . 19568 1 111 . 1 1 21 21 ILE HA H 1 3.863 0.05 . 1 . . . A 21 ILE HA . 19568 1 112 . 1 1 21 21 ILE C C 13 176.210 0.2 . 1 . . . A 21 ILE C . 19568 1 113 . 1 1 21 21 ILE CA C 13 64.096 0.2 . 1 . . . A 21 ILE CA . 19568 1 114 . 1 1 22 22 GLY H H 1 8.473 0.05 . 1 . . . A 22 GLY H . 19568 1 115 . 1 1 22 22 GLY CA C 13 48.239 0.2 . 1 . . . A 22 GLY CA . 19568 1 116 . 1 1 22 22 GLY N N 15 106.975 0.1 . 1 . . . A 22 GLY N . 19568 1 117 . 1 1 23 23 PRO C C 13 177.086 0.2 . 1 . . . A 23 PRO C . 19568 1 118 . 1 1 23 23 PRO CA C 13 65.877 0.2 . 1 . . . A 23 PRO CA . 19568 1 119 . 1 1 23 23 PRO CB C 13 32.062 0.2 . 1 . . . A 23 PRO CB . 19568 1 120 . 1 1 24 24 LEU H H 1 7.855 0.05 . 1 . . . A 24 LEU H . 19568 1 121 . 1 1 24 24 LEU HA H 1 4.087 0.05 . 1 . . . A 24 LEU HA . 19568 1 122 . 1 1 24 24 LEU C C 13 178.191 0.2 . 1 . . . A 24 LEU C . 19568 1 123 . 1 1 24 24 LEU CA C 13 58.482 0.2 . 1 . . . A 24 LEU CA . 19568 1 124 . 1 1 24 24 LEU CB C 13 41.967 0.2 . 1 . . . A 24 LEU CB . 19568 1 125 . 1 1 24 24 LEU N N 15 115.805 0.1 . 1 . . . A 24 LEU N . 19568 1 126 . 1 1 25 25 ILE H H 1 8.373 0.05 . 1 . . . A 25 ILE H . 19568 1 127 . 1 1 25 25 ILE HA H 1 3.723 0.05 . 1 . . . A 25 ILE HA . 19568 1 128 . 1 1 25 25 ILE HB H 1 2.095 0.05 . 1 . . . A 25 ILE HB . 19568 1 129 . 1 1 25 25 ILE C C 13 177.615 0.2 . 1 . . . A 25 ILE C . 19568 1 130 . 1 1 25 25 ILE CA C 13 65.390 0.2 . 1 . . . A 25 ILE CA . 19568 1 131 . 1 1 25 25 ILE CB C 13 37.068 0.2 . 1 . . . A 25 ILE CB . 19568 1 132 . 1 1 25 25 ILE N N 15 118.715 0.1 . 1 . . . A 25 ILE N . 19568 1 133 . 1 1 26 26 PHE H H 1 8.191 0.05 . 1 . . . A 26 PHE H . 19568 1 134 . 1 1 26 26 PHE HA H 1 3.982 0.05 . 1 . . . A 26 PHE HA . 19568 1 135 . 1 1 26 26 PHE CA C 13 62.503 0.2 . 1 . . . A 26 PHE CA . 19568 1 136 . 1 1 26 26 PHE CB C 13 39.069 0.2 . 1 . . . A 26 PHE CB . 19568 1 137 . 1 1 26 26 PHE N N 15 118.782 0.1 . 1 . . . A 26 PHE N . 19568 1 138 . 1 1 27 27 VAL H H 1 8.530 0.05 . 1 . . . A 27 VAL H . 19568 1 139 . 1 1 27 27 VAL HA H 1 3.462 0.05 . 1 . . . A 27 VAL HA . 19568 1 140 . 1 1 27 27 VAL HB H 1 2.241 0.05 . 1 . . . A 27 VAL HB . 19568 1 141 . 1 1 27 27 VAL C C 13 178.431 0.2 . 1 . . . A 27 VAL C . 19568 1 142 . 1 1 27 27 VAL CA C 13 67.240 0.2 . 1 . . . A 27 VAL CA . 19568 1 143 . 1 1 27 27 VAL CB C 13 31.106 0.2 . 1 . . . A 27 VAL CB . 19568 1 144 . 1 1 27 27 VAL N N 15 118.263 0.1 . 1 . . . A 27 VAL N . 19568 1 145 . 1 1 28 28 PHE H H 1 8.572 0.05 . 1 . . . A 28 PHE H . 19568 1 146 . 1 1 28 28 PHE HA H 1 4.165 0.05 . 1 . . . A 28 PHE HA . 19568 1 147 . 1 1 28 28 PHE C C 13 176.323 0.2 . 1 . . . A 28 PHE C . 19568 1 148 . 1 1 28 28 PHE CA C 13 61.738 0.2 . 1 . . . A 28 PHE CA . 19568 1 149 . 1 1 28 28 PHE CB C 13 39.182 0.2 . 1 . . . A 28 PHE CB . 19568 1 150 . 1 1 28 28 PHE N N 15 122.020 0.1 . 1 . . . A 28 PHE N . 19568 1 151 . 1 1 29 29 LEU H H 1 8.631 0.05 . 1 . . . A 29 LEU H . 19568 1 152 . 1 1 29 29 LEU HA H 1 3.712 0.05 . 1 . . . A 29 LEU HA . 19568 1 153 . 1 1 29 29 LEU C C 13 178.103 0.2 . 1 . . . A 29 LEU C . 19568 1 154 . 1 1 29 29 LEU CA C 13 58.171 0.2 . 1 . . . A 29 LEU CA . 19568 1 155 . 1 1 29 29 LEU CB C 13 41.995 0.2 . 1 . . . A 29 LEU CB . 19568 1 156 . 1 1 29 29 LEU N N 15 118.508 0.1 . 1 . . . A 29 LEU N . 19568 1 157 . 1 1 30 30 PHE H H 1 8.701 0.05 . 1 . . . A 30 PHE H . 19568 1 158 . 1 1 30 30 PHE HA H 1 3.859 0.05 . 1 . . . A 30 PHE HA . 19568 1 159 . 1 1 30 30 PHE CA C 13 61.654 0.2 . 1 . . . A 30 PHE CA . 19568 1 160 . 1 1 30 30 PHE CB C 13 38.855 0.2 . 1 . . . A 30 PHE CB . 19568 1 161 . 1 1 30 30 PHE N N 15 117.713 0.1 . 1 . . . A 30 PHE N . 19568 1 162 . 1 1 31 31 SER H H 1 8.137 0.05 . 1 . . . A 31 SER H . 19568 1 163 . 1 1 31 31 SER HA H 1 3.933 0.05 . 1 . . . A 31 SER HA . 19568 1 164 . 1 1 31 31 SER C C 13 175.646 0.2 . 1 . . . A 31 SER C . 19568 1 165 . 1 1 31 31 SER CA C 13 63.631 0.2 . 1 . . . A 31 SER CA . 19568 1 166 . 1 1 31 31 SER CB C 13 62.767 0.2 . 1 . . . A 31 SER CB . 19568 1 167 . 1 1 31 31 SER N N 15 115.131 0.1 . 1 . . . A 31 SER N . 19568 1 168 . 1 1 32 32 VAL H H 1 7.820 0.05 . 1 . . . A 32 VAL H . 19568 1 169 . 1 1 32 32 VAL HA H 1 3.461 0.05 . 1 . . . A 32 VAL HA . 19568 1 170 . 1 1 32 32 VAL HB H 1 1.966 0.05 . 1 . . . A 32 VAL HB . 19568 1 171 . 1 1 32 32 VAL C C 13 178.552 0.2 . 1 . . . A 32 VAL C . 19568 1 172 . 1 1 32 32 VAL CA C 13 66.397 0.2 . 1 . . . A 32 VAL CA . 19568 1 173 . 1 1 32 32 VAL CB C 13 31.352 0.2 . 1 . . . A 32 VAL CB . 19568 1 174 . 1 1 32 32 VAL N N 15 120.892 0.1 . 1 . . . A 32 VAL N . 19568 1 175 . 1 1 33 33 VAL H H 1 8.061 0.05 . 1 . . . A 33 VAL H . 19568 1 176 . 1 1 33 33 VAL HA H 1 3.403 0.05 . 1 . . . A 33 VAL HA . 19568 1 177 . 1 1 33 33 VAL C C 13 177.129 0.2 . 1 . . . A 33 VAL C . 19568 1 178 . 1 1 33 33 VAL CA C 13 67.702 0.2 . 1 . . . A 33 VAL CA . 19568 1 179 . 1 1 33 33 VAL CB C 13 31.405 0.2 . 1 . . . A 33 VAL CB . 19568 1 180 . 1 1 33 33 VAL N N 15 121.892 0.1 . 1 . . . A 33 VAL N . 19568 1 181 . 1 1 34 34 ILE H H 1 8.285 0.05 . 1 . . . A 34 ILE H . 19568 1 182 . 1 1 34 34 ILE HA H 1 3.566 0.05 . 1 . . . A 34 ILE HA . 19568 1 183 . 1 1 34 34 ILE C C 13 178.041 0.2 . 1 . . . A 34 ILE C . 19568 1 184 . 1 1 34 34 ILE CA C 13 64.340 0.2 . 1 . . . A 34 ILE CA . 19568 1 185 . 1 1 34 34 ILE CB C 13 36.429 0.2 . 1 . . . A 34 ILE CB . 19568 1 186 . 1 1 34 34 ILE N N 15 117.742 0.1 . 1 . . . A 34 ILE N . 19568 1 187 . 1 1 35 35 GLY H H 1 8.676 0.05 . 1 . . . A 35 GLY H . 19568 1 188 . 1 1 35 35 GLY HA3 H 1 3.662 0.05 . 2 . . . A 35 GLY HA3 . 19568 1 189 . 1 1 35 35 GLY C C 13 174.842 0.2 . 1 . . . A 35 GLY C . 19568 1 190 . 1 1 35 35 GLY CA C 13 47.696 0.2 . 1 . . . A 35 GLY CA . 19568 1 191 . 1 1 35 35 GLY N N 15 107.221 0.1 . 1 . . . A 35 GLY N . 19568 1 192 . 1 1 36 36 SER H H 1 8.185 0.05 . 1 . . . A 36 SER H . 19568 1 193 . 1 1 36 36 SER HA H 1 4.080 0.05 . 1 . . . A 36 SER HA . 19568 1 194 . 1 1 36 36 SER C C 13 175.749 0.2 . 1 . . . A 36 SER C . 19568 1 195 . 1 1 36 36 SER CA C 13 63.895 0.2 . 1 . . . A 36 SER CA . 19568 1 196 . 1 1 36 36 SER CB C 13 63.038 0.2 . 1 . . . A 36 SER CB . 19568 1 197 . 1 1 36 36 SER N N 15 117.895 0.1 . 1 . . . A 36 SER N . 19568 1 198 . 1 1 37 37 ILE H H 1 7.971 0.05 . 1 . . . A 37 ILE H . 19568 1 199 . 1 1 37 37 ILE HA H 1 3.650 0.05 . 1 . . . A 37 ILE HA . 19568 1 200 . 1 1 37 37 ILE C C 13 177.436 0.2 . 1 . . . A 37 ILE C . 19568 1 201 . 1 1 37 37 ILE CA C 13 66.079 0.2 . 1 . . . A 37 ILE CA . 19568 1 202 . 1 1 37 37 ILE CB C 13 37.947 0.2 . 1 . . . A 37 ILE CB . 19568 1 203 . 1 1 37 37 ILE N N 15 122.412 0.1 . 1 . . . A 37 ILE N . 19568 1 204 . 1 1 38 38 TYR H H 1 8.450 0.05 . 1 . . . A 38 TYR H . 19568 1 205 . 1 1 38 38 TYR HA H 1 4.167 0.05 . 1 . . . A 38 TYR HA . 19568 1 206 . 1 1 38 38 TYR C C 13 176.818 0.2 . 1 . . . A 38 TYR C . 19568 1 207 . 1 1 38 38 TYR CA C 13 62.452 0.2 . 1 . . . A 38 TYR CA . 19568 1 208 . 1 1 38 38 TYR CB C 13 38.266 0.2 . 1 . . . A 38 TYR CB . 19568 1 209 . 1 1 38 38 TYR N N 15 119.517 0.1 . 1 . . . A 38 TYR N . 19568 1 210 . 1 1 39 39 LEU H H 1 8.369 0.05 . 1 . . . A 39 LEU H . 19568 1 211 . 1 1 39 39 LEU HA H 1 3.697 0.05 . 1 . . . A 39 LEU HA . 19568 1 212 . 1 1 39 39 LEU HB3 H 1 1.410 0.05 . 2 . . . A 39 LEU HB3 . 19568 1 213 . 1 1 39 39 LEU C C 13 178.873 0.2 . 1 . . . A 39 LEU C . 19568 1 214 . 1 1 39 39 LEU CA C 13 57.930 0.2 . 1 . . . A 39 LEU CA . 19568 1 215 . 1 1 39 39 LEU CB C 13 42.161 0.2 . 1 . . . A 39 LEU CB . 19568 1 216 . 1 1 39 39 LEU N N 15 117.459 0.1 . 1 . . . A 39 LEU N . 19568 1 217 . 1 1 40 40 PHE H H 1 8.317 0.05 . 1 . . . A 40 PHE H . 19568 1 218 . 1 1 40 40 PHE C C 13 177.002 0.2 . 1 . . . A 40 PHE C . 19568 1 219 . 1 1 40 40 PHE CA C 13 61.209 0.2 . 1 . . . A 40 PHE CA . 19568 1 220 . 1 1 40 40 PHE CB C 13 35.567 0.2 . 1 . . . A 40 PHE CB . 19568 1 221 . 1 1 40 40 PHE N N 15 118.068 0.1 . 1 . . . A 40 PHE N . 19568 1 222 . 1 1 41 41 LEU H H 1 8.309 0.05 . 1 . . . A 41 LEU H . 19568 1 223 . 1 1 41 41 LEU HA H 1 3.981 0.05 . 1 . . . A 41 LEU HA . 19568 1 224 . 1 1 41 41 LEU HB3 H 1 1.472 0.05 . 2 . . . A 41 LEU HB3 . 19568 1 225 . 1 1 41 41 LEU C C 13 177.917 0.2 . 1 . . . A 41 LEU C . 19568 1 226 . 1 1 41 41 LEU CA C 13 56.741 0.2 . 1 . . . A 41 LEU CA . 19568 1 227 . 1 1 41 41 LEU CB C 13 42.355 0.2 . 1 . . . A 41 LEU CB . 19568 1 228 . 1 1 41 41 LEU N N 15 117.738 0.1 . 1 . . . A 41 LEU N . 19568 1 229 . 1 1 42 42 ARG H H 1 7.957 0.05 . 1 . . . A 42 ARG H . 19568 1 230 . 1 1 42 42 ARG HA H 1 4.011 0.05 . 1 . . . A 42 ARG HA . 19568 1 231 . 1 1 42 42 ARG CA C 13 57.096 0.2 . 1 . . . A 42 ARG CA . 19568 1 232 . 1 1 42 42 ARG CB C 13 29.875 0.2 . 1 . . . A 42 ARG CB . 19568 1 233 . 1 1 42 42 ARG N N 15 118.199 0.1 . 1 . . . A 42 ARG N . 19568 1 234 . 1 1 43 43 LYS H H 1 7.799 0.05 . 1 . . . A 43 LYS H . 19568 1 235 . 1 1 43 43 LYS HA H 1 4.174 0.05 . 1 . . . A 43 LYS HA . 19568 1 236 . 1 1 43 43 LYS C C 13 176.558 0.2 . 1 . . . A 43 LYS C . 19568 1 237 . 1 1 43 43 LYS CA C 13 56.430 0.2 . 1 . . . A 43 LYS CA . 19568 1 238 . 1 1 43 43 LYS CB C 13 32.576 0.2 . 1 . . . A 43 LYS CB . 19568 1 239 . 1 1 43 43 LYS N N 15 119.027 0.1 . 1 . . . A 43 LYS N . 19568 1 240 . 1 1 44 44 ARG H H 1 7.727 0.05 . 1 . . . A 44 ARG H . 19568 1 241 . 1 1 44 44 ARG HA H 1 4.172 0.05 . 1 . . . A 44 ARG HA . 19568 1 242 . 1 1 44 44 ARG C C 13 175.813 0.2 . 1 . . . A 44 ARG C . 19568 1 243 . 1 1 44 44 ARG CA C 13 56.216 0.2 . 1 . . . A 44 ARG CA . 19568 1 244 . 1 1 44 44 ARG CB C 13 30.658 0.2 . 1 . . . A 44 ARG CB . 19568 1 245 . 1 1 44 44 ARG N N 15 120.558 0.1 . 1 . . . A 44 ARG N . 19568 1 246 . 1 1 45 45 GLN H H 1 8.141 0.05 . 1 . . . A 45 GLN H . 19568 1 247 . 1 1 45 45 GLN C C 13 173.795 0.2 . 1 . . . A 45 GLN C . 19568 1 248 . 1 1 45 45 GLN CA C 13 53.615 0.2 . 1 . . . A 45 GLN CA . 19568 1 249 . 1 1 45 45 GLN CB C 13 29.002 0.2 . 1 . . . A 45 GLN CB . 19568 1 250 . 1 1 45 45 GLN N N 15 122.179 0.1 . 1 . . . A 45 GLN N . 19568 1 251 . 1 1 46 46 PRO HA H 1 4.382 0.05 . 1 . . . A 46 PRO HA . 19568 1 252 . 1 1 46 46 PRO HB2 H 1 1.875 0.05 . 2 . . . A 46 PRO HB2 . 19568 1 253 . 1 1 46 46 PRO C C 13 176.477 0.2 . 1 . . . A 46 PRO C . 19568 1 254 . 1 1 46 46 PRO CA C 13 63.247 0.2 . 1 . . . A 46 PRO CA . 19568 1 255 . 1 1 46 46 PRO CB C 13 32.072 0.2 . 1 . . . A 46 PRO CB . 19568 1 256 . 1 1 47 47 ASP H H 1 8.333 0.05 . 1 . . . A 47 ASP H . 19568 1 257 . 1 1 47 47 ASP HA H 1 4.586 0.05 . 1 . . . A 47 ASP HA . 19568 1 258 . 1 1 47 47 ASP C C 13 176.316 0.2 . 1 . . . A 47 ASP C . 19568 1 259 . 1 1 47 47 ASP CA C 13 54.356 0.2 . 1 . . . A 47 ASP CA . 19568 1 260 . 1 1 47 47 ASP CB C 13 41.547 0.2 . 1 . . . A 47 ASP CB . 19568 1 261 . 1 1 47 47 ASP N N 15 120.424 0.1 . 1 . . . A 47 ASP N . 19568 1 262 . 1 1 48 48 GLY H H 1 8.063 0.05 . 1 . . . A 48 GLY H . 19568 1 263 . 1 1 48 48 GLY C C 13 171.778 0.2 . 1 . . . A 48 GLY C . 19568 1 264 . 1 1 48 48 GLY CA C 13 44.630 0.2 . 1 . . . A 48 GLY CA . 19568 1 265 . 1 1 48 48 GLY N N 15 108.892 0.1 . 1 . . . A 48 GLY N . 19568 1 266 . 1 1 49 49 PRO HA H 1 4.371 0.05 . 1 . . . A 49 PRO HA . 19568 1 267 . 1 1 49 49 PRO HB2 H 1 1.855 0.05 . 2 . . . A 49 PRO HB2 . 19568 1 268 . 1 1 49 49 PRO C C 13 177.077 0.2 . 1 . . . A 49 PRO C . 19568 1 269 . 1 1 49 49 PRO CA C 13 63.235 0.2 . 1 . . . A 49 PRO CA . 19568 1 270 . 1 1 49 49 PRO CB C 13 32.148 0.2 . 1 . . . A 49 PRO CB . 19568 1 271 . 1 1 50 50 LEU H H 1 8.263 0.05 . 1 . . . A 50 LEU H . 19568 1 272 . 1 1 50 50 LEU HA H 1 4.245 0.05 . 1 . . . A 50 LEU HA . 19568 1 273 . 1 1 50 50 LEU C C 13 177.320 0.2 . 1 . . . A 50 LEU C . 19568 1 274 . 1 1 50 50 LEU CA C 13 55.264 0.2 . 1 . . . A 50 LEU CA . 19568 1 275 . 1 1 50 50 LEU CB C 13 42.248 0.2 . 1 . . . A 50 LEU CB . 19568 1 276 . 1 1 50 50 LEU N N 15 121.757 0.1 . 1 . . . A 50 LEU N . 19568 1 277 . 1 1 51 51 GLU H H 1 8.166 0.05 . 1 . . . A 51 GLU H . 19568 1 278 . 1 1 51 51 GLU CA C 13 56.531 0.2 . 1 . . . A 51 GLU CA . 19568 1 279 . 1 1 51 51 GLU CB C 13 30.370 0.2 . 1 . . . A 51 GLU CB . 19568 1 280 . 1 1 51 51 GLU N N 15 121.007 0.1 . 1 . . . A 51 GLU N . 19568 1 stop_ save_