data_27161 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27161 _Entry.Title ; Httex1 25Q ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-23 _Entry.Accession_date 2017-06-23 _Entry.Last_release_date 2017-06-26 _Entry.Original_release_date 2017-06-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Huntingtin exon 1 with a polyQ length of 25 glutamines' _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.ORCID _Entry_author.Entry_ID 1 Estella Newcombe . A. . . 27161 2 Ashish Sethi . . . . 27161 3 Danny Hatters . M. . . 27161 4 Paul Gooley . R. . . 27161 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27161 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 27161 '15N chemical shifts' 44 27161 '1H chemical shifts' 44 27161 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 . . 2018-05-22 . original BMRB . 27161 stop_ save_ ############### # Citations # ############### save_Citation1 _Citation.Sf_category citations _Citation.Sf_framecode Citation1 _Citation.Entry_ID 27161 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2018.03.031 _Citation.PubMed_ID 29627459 _Citation.Full_citation . _Citation.Title ; Tadpole-like Conformations of Huntingtin Exon 1 Are Characterized by Conformational Heterogeneity that Persists regardless of Polyglutamine Length ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 430 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 1442 _Citation.Page_last 1458 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Estella Newcombe E. A. . . 27161 1 2 Kiersten Ruff K. M. . . 27161 1 3 Ashish Sethi A. . . . 27161 1 4 Angelique Ormsby A. R. . . 27161 1 5 Yasmin Ramdzan Y. M. . . 27161 1 6 Archa Fox A. . . . 27161 1 7 Anthony Purcell A. W. . . 27161 1 8 Paul Gooley P. R. . . 27161 1 9 Rohit Pappu R. V. . . 27161 1 10 Danny Hatters D. M. . . 27161 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27161 _Assembly.ID 1 _Assembly.Name 'Htt monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'Htt monomer' 1 $Httex1_25Q A . yes 'partially disordered' no no . . . 27161 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Httex1_25Q _Entity.Sf_category entity _Entity.Sf_framecode Httex1_25Q _Entity.Entry_ID 27161 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Httex1_25Q _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 ; GHMATLEKLMKAFESLKSFQ QQQQQQQQQQQQQQQQQQQQ QQQQPPPPPPPPPPPQLPQP PPQAQPLLPQPQPPPPPPPP PPGPAVAEEPLHRPKKW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 GLY . 27161 1 2 2 HIS . 27161 1 3 3 MET . 27161 1 4 4 ALA . 27161 1 5 5 THR . 27161 1 6 6 LEU . 27161 1 7 7 GLU . 27161 1 8 8 LYS . 27161 1 9 9 LEU . 27161 1 10 10 MET . 27161 1 11 11 LYS . 27161 1 12 12 ALA . 27161 1 13 13 PHE . 27161 1 14 14 GLU . 27161 1 15 15 SER . 27161 1 16 16 LEU . 27161 1 17 17 LYS . 27161 1 18 18 SER . 27161 1 19 19 PHE . 27161 1 20 20 GLN . 27161 1 21 21 GLN . 27161 1 22 22 GLN . 27161 1 23 23 GLN . 27161 1 24 24 GLN . 27161 1 25 25 GLN . 27161 1 26 26 GLN . 27161 1 27 27 GLN . 27161 1 28 28 GLN . 27161 1 29 29 GLN . 27161 1 30 30 GLN . 27161 1 31 31 GLN . 27161 1 32 32 GLN . 27161 1 33 33 GLN . 27161 1 34 34 GLN . 27161 1 35 35 GLN . 27161 1 36 36 GLN . 27161 1 37 37 GLN . 27161 1 38 38 GLN . 27161 1 39 39 GLN . 27161 1 40 40 GLN . 27161 1 41 41 GLN . 27161 1 42 42 GLN . 27161 1 43 43 GLN . 27161 1 44 44 GLN . 27161 1 45 45 PRO . 27161 1 46 46 PRO . 27161 1 47 47 PRO . 27161 1 48 48 PRO . 27161 1 49 49 PRO . 27161 1 50 50 PRO . 27161 1 51 51 PRO . 27161 1 52 52 PRO . 27161 1 53 53 PRO . 27161 1 54 54 PRO . 27161 1 55 55 PRO . 27161 1 56 56 GLN . 27161 1 57 57 LEU . 27161 1 58 58 PRO . 27161 1 59 59 GLN . 27161 1 60 60 PRO . 27161 1 61 61 PRO . 27161 1 62 62 PRO . 27161 1 63 63 GLN . 27161 1 64 64 ALA . 27161 1 65 65 GLN . 27161 1 66 66 PRO . 27161 1 67 67 LEU . 27161 1 68 68 LEU . 27161 1 69 69 PRO . 27161 1 70 70 GLN . 27161 1 71 71 PRO . 27161 1 72 72 GLN . 27161 1 73 73 PRO . 27161 1 74 74 PRO . 27161 1 75 75 PRO . 27161 1 76 76 PRO . 27161 1 77 77 PRO . 27161 1 78 78 PRO . 27161 1 79 79 PRO . 27161 1 80 80 PRO . 27161 1 81 81 PRO . 27161 1 82 82 PRO . 27161 1 83 83 GLY . 27161 1 84 84 PRO . 27161 1 85 85 ALA . 27161 1 86 86 VAL . 27161 1 87 87 ALA . 27161 1 88 88 GLU . 27161 1 89 89 GLU . 27161 1 90 90 PRO . 27161 1 91 91 LEU . 27161 1 92 92 HIS . 27161 1 93 93 ARG . 27161 1 94 94 PRO . 27161 1 95 95 LYS . 27161 1 96 96 LYS . 27161 1 97 97 TRP . 27161 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 . GLY 1 1 27161 1 . HIS 2 2 27161 1 . MET 3 3 27161 1 . ALA 4 4 27161 1 . THR 5 5 27161 1 . LEU 6 6 27161 1 . GLU 7 7 27161 1 . LYS 8 8 27161 1 . LEU 9 9 27161 1 . MET 10 10 27161 1 . LYS 11 11 27161 1 . ALA 12 12 27161 1 . PHE 13 13 27161 1 . GLU 14 14 27161 1 . SER 15 15 27161 1 . LEU 16 16 27161 1 . LYS 17 17 27161 1 . SER 18 18 27161 1 . PHE 19 19 27161 1 . GLN 20 20 27161 1 . GLN 21 21 27161 1 . GLN 22 22 27161 1 . GLN 23 23 27161 1 . GLN 24 24 27161 1 . GLN 25 25 27161 1 . GLN 26 26 27161 1 . GLN 27 27 27161 1 . GLN 28 28 27161 1 . GLN 29 29 27161 1 . GLN 30 30 27161 1 . GLN 31 31 27161 1 . GLN 32 32 27161 1 . GLN 33 33 27161 1 . GLN 34 34 27161 1 . GLN 35 35 27161 1 . GLN 36 36 27161 1 . GLN 37 37 27161 1 . GLN 38 38 27161 1 . GLN 39 39 27161 1 . GLN 40 40 27161 1 . GLN 41 41 27161 1 . GLN 42 42 27161 1 . GLN 43 43 27161 1 . GLN 44 44 27161 1 . PRO 45 45 27161 1 . PRO 46 46 27161 1 . PRO 47 47 27161 1 . PRO 48 48 27161 1 . PRO 49 49 27161 1 . PRO 50 50 27161 1 . PRO 51 51 27161 1 . PRO 52 52 27161 1 . PRO 53 53 27161 1 . PRO 54 54 27161 1 . PRO 55 55 27161 1 . GLN 56 56 27161 1 . LEU 57 57 27161 1 . PRO 58 58 27161 1 . GLN 59 59 27161 1 . PRO 60 60 27161 1 . PRO 61 61 27161 1 . PRO 62 62 27161 1 . GLN 63 63 27161 1 . ALA 64 64 27161 1 . GLN 65 65 27161 1 . PRO 66 66 27161 1 . LEU 67 67 27161 1 . LEU 68 68 27161 1 . PRO 69 69 27161 1 . GLN 70 70 27161 1 . PRO 71 71 27161 1 . GLN 72 72 27161 1 . PRO 73 73 27161 1 . PRO 74 74 27161 1 . PRO 75 75 27161 1 . PRO 76 76 27161 1 . PRO 77 77 27161 1 . PRO 78 78 27161 1 . PRO 79 79 27161 1 . PRO 80 80 27161 1 . PRO 81 81 27161 1 . PRO 82 82 27161 1 . GLY 83 83 27161 1 . PRO 84 84 27161 1 . ALA 85 85 27161 1 . VAL 86 86 27161 1 . ALA 87 87 27161 1 . GLU 88 88 27161 1 . GLU 89 89 27161 1 . PRO 90 90 27161 1 . LEU 91 91 27161 1 . HIS 92 92 27161 1 . ARG 93 93 27161 1 . PRO 94 94 27161 1 . LYS 95 95 27161 1 . LYS 96 96 27161 1 . TRP 97 97 27161 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 27161 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Httex1_25Q . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . Huntingtin . 27161 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 27161 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Httex1_25Q . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet28 . . . 27161 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SampleHttex1_25Q _Sample.Sf_category sample _Sample.Sf_framecode SampleHttex1_25Q _Sample.Entry_ID 27161 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Httex1_25Q '[U-100% 13C; U-100% 15N]' . . 1 $Httex1_25Q . . 100 . . uM . . . . 27161 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditionsHttex1_25Qx1_ _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditionsHttex1_25Qx1_ _Sample_condition_list.Entry_ID 27161 _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 . mM 27161 1 pH 4 . pH 27161 1 pressure 1 . atm 27161 1 temperature 273 . K 27161 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27161 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27161 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27161 1 'data analysis' 27161 1 'peak picking' 27161 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27161 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27161 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27161 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27161 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27161 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27161 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27161 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27161 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27161 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 27161 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details HDIII _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 27161 _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 . 700 HDIII . . 27161 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 27161 _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 $SampleHttex1_25Q isotropic . . 1 $sample_conditionsHttex1_25Qx1_ . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 27161 1 2 '3D HNCO' no . . . . . . . . . . 1 $SampleHttex1_25Q isotropic . . 1 $sample_conditionsHttex1_25Qx1_ . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 27161 1 3 '3D HNCACB' no . . . . . . . . . . 1 $SampleHttex1_25Q isotropic . . 1 $sample_conditionsHttex1_25Qx1_ . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 27161 1 4 '3D HNCACO' no . . . . . . . . . . 1 $SampleHttex1_25Q isotropic . . 1 $sample_conditionsHttex1_25Qx1_ . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 27161 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $SampleHttex1_25Q isotropic . . 1 $sample_conditionsHttex1_25Qx1_ . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 27161 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 27161 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 45.98075683 internal indirect 0.25144953 . . . . . 27161 1 H 1 water protons . . . . ppm 5.018 internal direct 1 . . . . . 27161 1 N 15 water protons . . . . ppm 119.833635 internal indirect 0.101329118 . . . . . 27161 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 27161 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditionsHttex1_25Qx1_ _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' . . . 27161 1 2 '3D HNCO' . . . 27161 1 3 '3D HNCACB' . . . 27161 1 4 '3D HNCACO' . . . 27161 1 5 '3D CBCA(CO)NH' . . . 27161 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.Ambiguity_set_ID _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 GLY C C 13 177.913 . . . . . . . . 1 G C . 27161 1 2 . 1 1 1 1 GLY CA C 13 43.142 . . . . . . . . 1 G CA . 27161 1 3 . 1 1 2 2 HIS H H 1 8.918 . . . . . . . . 2 H H . 27161 1 4 . 1 1 2 2 HIS C C 13 174.456 . . . . . . . . 2 H C . 27161 1 5 . 1 1 2 2 HIS CA C 13 55.669 . . . . . . . . 2 H CA . 27161 1 6 . 1 1 2 2 HIS CB C 13 29.164 . . . . . . . . 2 H CB . 27161 1 7 . 1 1 2 2 HIS N N 15 118.245 . . . . . . . . 2 H N . 27161 1 8 . 1 1 3 3 MET H H 1 8.714 . . . . . . . . 3 M H . 27161 1 9 . 1 1 3 3 MET C C 13 175.981 . . . . . . . . 3 M C . 27161 1 10 . 1 1 3 3 MET CA C 13 55.776 . . . . . . . . 3 M CA . 27161 1 11 . 1 1 3 3 MET CB C 13 32.764 . . . . . . . . 3 M CB . 27161 1 12 . 1 1 3 3 MET N N 15 122.906 . . . . . . . . 3 M N . 27161 1 13 . 1 1 4 4 ALA H H 1 8.590 . . . . . . . . 4 A H . 27161 1 14 . 1 1 4 4 ALA C C 13 178.140 . . . . . . . . 4 A C . 27161 1 15 . 1 1 4 4 ALA CA C 13 52.849 . . . . . . . . 4 A CA . 27161 1 16 . 1 1 4 4 ALA CB C 13 19.040 . . . . . . . . 4 A CB . 27161 1 17 . 1 1 4 4 ALA N N 15 126.282 . . . . . . . . 4 A N . 27161 1 18 . 1 1 5 5 THR H H 1 8.218 . . . . . . . . 5 T H . 27161 1 19 . 1 1 5 5 THR C C 13 174.814 . . . . . . . . 5 T C . 27161 1 20 . 1 1 5 5 THR CA C 13 62.725 . . . . . . . . 5 T CA . 27161 1 21 . 1 1 5 5 THR CB C 13 69.627 . . . . . . . . 5 T CB . 27161 1 22 . 1 1 5 5 THR N N 15 114.848 . . . . . . . . 5 T N . 27161 1 23 . 1 1 6 6 LEU H H 1 8.348 . . . . . . . . 6 L H . 27161 1 24 . 1 1 6 6 LEU C C 13 177.835 . . . . . . . . 6 L C . 27161 1 25 . 1 1 6 6 LEU CA C 13 55.987 . . . . . . . . 6 L CA . 27161 1 26 . 1 1 6 6 LEU CB C 13 41.982 . . . . . . . . 6 L CB . 27161 1 27 . 1 1 6 6 LEU N N 15 124.242 . . . . . . . . 6 L N . 27161 1 28 . 1 1 8 8 LYS H H 1 8.334 . . . . . . . . 8 K H . 27161 1 29 . 1 1 8 8 LYS C C 13 177.055 . . . . . . . . 8 K C . 27161 1 30 . 1 1 8 8 LYS N N 15 120.566 . . . . . . . . 8 K N . 27161 1 31 . 1 1 9 9 LEU H H 1 8.271 . . . . . . . . 9 L H . 27161 1 32 . 1 1 9 9 LEU C C 13 176.940 . . . . . . . . 9 L C . 27161 1 33 . 1 1 9 9 LEU CA C 13 63.126 . . . . . . . . 9 L CA . 27161 1 34 . 1 1 9 9 LEU CB C 13 42.053 . . . . . . . . 9 L CB . 27161 1 35 . 1 1 9 9 LEU N N 15 122.014 . . . . . . . . 9 L N . 27161 1 36 . 1 1 10 10 MET H H 1 8.357 . . . . . . . . 10 M H . 27161 1 37 . 1 1 10 10 MET C C 13 176.989 . . . . . . . . 10 M C . 27161 1 38 . 1 1 10 10 MET CA C 13 57.466 . . . . . . . . 10 M CA . 27161 1 39 . 1 1 10 10 MET CB C 13 29.248 . . . . . . . . 10 M CB . 27161 1 40 . 1 1 10 10 MET N N 15 121.389 . . . . . . . . 10 M N . 27161 1 41 . 1 1 11 11 LYS H H 1 8.260 . . . . . . . . 11 K H . 27161 1 42 . 1 1 11 11 LYS C C 13 177.172 . . . . . . . . 11 K C . 27161 1 43 . 1 1 11 11 LYS CA C 13 57.148 . . . . . . . . 11 K CA . 27161 1 44 . 1 1 11 11 LYS CB C 13 32.623 . . . . . . . . 11 K CB . 27161 1 45 . 1 1 11 11 LYS N N 15 121.758 . . . . . . . . 11 K N . 27161 1 46 . 1 1 12 12 ALA H H 1 8.205 . . . . . . . . 12 A H . 27161 1 47 . 1 1 12 12 ALA C C 13 178.376 . . . . . . . . 12 A C . 27161 1 48 . 1 1 12 12 ALA CA C 13 53.368 . . . . . . . . 12 A CA . 27161 1 49 . 1 1 12 12 ALA CB C 13 18.605 . . . . . . . . 12 A CB . 27161 1 50 . 1 1 12 12 ALA N N 15 124.111 . . . . . . . . 12 A N . 27161 1 51 . 1 1 13 13 PHE H H 1 8.203 . . . . . . . . 13 F H . 27161 1 52 . 1 1 13 13 PHE C C 13 176.394 . . . . . . . . 13 F C . 27161 1 53 . 1 1 13 13 PHE CA C 13 58.827 . . . . . . . . 13 F CA . 27161 1 54 . 1 1 13 13 PHE CB C 13 39.196 . . . . . . . . 13 F CB . 27161 1 55 . 1 1 13 13 PHE N N 15 119.419 . . . . . . . . 13 F N . 27161 1 56 . 1 1 14 14 GLU H H 1 8.238 . . . . . . . . 14 E H . 27161 1 57 . 1 1 14 14 GLU C C 13 176.628 . . . . . . . . 14 E C . 27161 1 58 . 1 1 14 14 GLU CA C 13 56.769 . . . . . . . . 14 E CA . 27161 1 59 . 1 1 14 14 GLU CB C 13 29.315 . . . . . . . . 14 E CB . 27161 1 60 . 1 1 14 14 GLU N N 15 121.375 . . . . . . . . 14 E N . 27161 1 61 . 1 1 15 15 SER H H 1 8.295 . . . . . . . . 15 S H . 27161 1 62 . 1 1 15 15 SER C C 13 175.067 . . . . . . . . 15 S C . 27161 1 63 . 1 1 15 15 SER CA C 13 59.022 . . . . . . . . 15 S CA . 27161 1 64 . 1 1 15 15 SER CB C 13 63.608 . . . . . . . . 15 S CB . 27161 1 65 . 1 1 15 15 SER N N 15 116.620 . . . . . . . . 15 S N . 27161 1 66 . 1 1 16 16 LEU C C 13 177.392 . . . . . . . . 16 L C . 27161 1 67 . 1 1 17 17 LYS H H 1 8.184 . . . . . . . . 17 K H . 27161 1 68 . 1 1 17 17 LYS C C 13 178.056 . . . . . . . . 17 K C . 27161 1 69 . 1 1 17 17 LYS CA C 13 57.657 . . . . . . . . 17 K CA . 27161 1 70 . 1 1 17 17 LYS CB C 13 32.544 . . . . . . . . 17 K CB . 27161 1 71 . 1 1 17 17 LYS N N 15 122.483 . . . . . . . . 17 K N . 27161 1 72 . 1 1 18 18 SER H H 1 8.260 . . . . . . . . 18 S H . 27161 1 73 . 1 1 18 18 SER CA C 13 59.745 . . . . . . . . 18 S CA . 27161 1 74 . 1 1 18 18 SER CB C 13 63.324 . . . . . . . . 18 S CB . 27161 1 75 . 1 1 18 18 SER N N 15 116.136 . . . . . . . . 18 S N . 27161 1 76 . 1 1 19 19 PHE H H 1 8.338 . . . . . . . . 19 F H . 27161 1 77 . 1 1 19 19 PHE C C 13 177.084 . . . . . . . . 19 F C . 27161 1 78 . 1 1 19 19 PHE CA C 13 60.219 . . . . . . . . 19 F CA . 27161 1 79 . 1 1 19 19 PHE CB C 13 39.090 . . . . . . . . 19 F CB . 27161 1 80 . 1 1 19 19 PHE N N 15 123.000 . . . . . . . . 19 F N . 27161 1 81 . 1 1 20 20 GLN H H 1 8.455 . . . . . . . . 20 Q H . 27161 1 82 . 1 1 20 20 GLN C C 13 177.640 . . . . . . . . 20 Q C . 27161 1 83 . 1 1 20 20 GLN CA C 13 57.787 . . . . . . . . 20 Q CA . 27161 1 84 . 1 1 20 20 GLN CB C 13 28.595 . . . . . . . . 20 Q CB . 27161 1 85 . 1 1 20 20 GLN N N 15 119.958 . . . . . . . . 20 Q N . 27161 1 86 . 1 1 21 21 GLN H H 1 8.247 . . . . . . . . 21 Q H . 27161 1 87 . 1 1 21 21 GLN C C 13 177.709 . . . . . . . . 21 Q C . 27161 1 88 . 1 1 21 21 GLN CA C 13 57.548 . . . . . . . . 21 Q CA . 27161 1 89 . 1 1 21 21 GLN CB C 13 28.513 . . . . . . . . 21 Q CB . 27161 1 90 . 1 1 21 21 GLN N N 15 120.074 . . . . . . . . 21 Q N . 27161 1 91 . 1 1 22 22 GLN H H 1 8.278 . . . . . . . . 22 Q H . 27161 1 92 . 1 1 22 22 GLN C C 13 176.720 . . . . . . . . 22 Q C . 27161 1 93 . 1 1 22 22 GLN CA C 13 56.505 . . . . . . . . 22 Q CA . 27161 1 94 . 1 1 22 22 GLN CB C 13 28.922 . . . . . . . . 22 Q CB . 27161 1 95 . 1 1 22 22 GLN N N 15 120.354 . . . . . . . . 22 Q N . 27161 1 96 . 1 1 23 23 GLN H H 1 8.453 . . . . . . . . 23 Q H . 27161 1 97 . 1 1 23 23 GLN C C 13 175.937 . . . . . . . . 23 Q C . 27161 1 98 . 1 1 23 23 GLN CA C 13 56.398 . . . . . . . . 23 Q CA . 27161 1 99 . 1 1 23 23 GLN CB C 13 29.076 . . . . . . . . 23 Q CB . 27161 1 100 . 1 1 23 23 GLN N N 15 121.430 . . . . . . . . 23 Q N . 27161 1 101 . 1 1 24 24 GLN H H 1 8.427 . . . . . . . . 24 Q H . 27161 1 102 . 1 1 24 24 GLN CA C 13 56.151 . . . . . . . . 24 Q CA . 27161 1 103 . 1 1 24 24 GLN CB C 13 28.713 . . . . . . . . 24 Q CB . 27161 1 104 . 1 1 24 24 GLN N N 15 121.207 . . . . . . . . 24 Q N . 27161 1 105 . 1 1 42 42 GLN C C 13 176.757 . . . . . . . . 42 Q C . 27161 1 106 . 1 1 43 43 GLN H H 1 8.385 . . . . . . . . 43 Q H . 27161 1 107 . 1 1 43 43 GLN C C 13 176.664 . . . . . . . . 43 Q C . 27161 1 108 . 1 1 43 43 GLN CA C 13 47.753 . . . . . . . . 43 Q CA . 27161 1 109 . 1 1 43 43 GLN CB C 13 28.953 . . . . . . . . 43 Q CB . 27161 1 110 . 1 1 43 43 GLN N N 15 120.854 . . . . . . . . 43 Q N . 27161 1 111 . 1 1 44 44 GLN H H 1 8.357 . . . . . . . . 44 Q H . 27161 1 112 . 1 1 44 44 GLN C C 13 177.277 . . . . . . . . 44 Q C . 27161 1 113 . 1 1 44 44 GLN CA C 13 55.925 . . . . . . . . 44 Q CA . 27161 1 114 . 1 1 44 44 GLN CB C 13 32.245 . . . . . . . . 44 Q CB . 27161 1 115 . 1 1 44 44 GLN N N 15 121.123 . . . . . . . . 44 Q N . 27161 1 116 . 1 1 55 55 PRO C C 13 177.493 . . . . . . . . 55 P C . 27161 1 117 . 1 1 56 56 GLN H H 1 8.398 . . . . . . . . 56 Q H . 27161 1 118 . 1 1 56 56 GLN C C 13 176.015 . . . . . . . . 56 Q C . 27161 1 119 . 1 1 56 56 GLN N N 15 120.341 . . . . . . . . 56 Q N . 27161 1 120 . 1 1 57 57 LEU H H 1 8.568 . . . . . . . . 57 L H . 27161 1 121 . 1 1 57 57 LEU N N 15 123.383 . . . . . . . . 57 L N . 27161 1 122 . 1 1 62 62 PRO C C 13 176.812 . . . . . . . . 62 P C . 27161 1 123 . 1 1 62 62 PRO CA C 13 62.859 . . . . . . . . 62 P CA . 27161 1 124 . 1 1 62 62 PRO CB C 13 32.002 . . . . . . . . 62 P CB . 27161 1 125 . 1 1 63 63 GLN H H 1 8.539 . . . . . . . . 63 Q H . 27161 1 126 . 1 1 63 63 GLN C C 13 175.711 . . . . . . . . 63 Q C . 27161 1 127 . 1 1 63 63 GLN CA C 13 55.488 . . . . . . . . 63 Q CA . 27161 1 128 . 1 1 63 63 GLN CB C 13 29.593 . . . . . . . . 63 Q CB . 27161 1 129 . 1 1 63 63 GLN N N 15 120.843 . . . . . . . . 63 Q N . 27161 1 130 . 1 1 64 64 ALA H H 1 8.512 . . . . . . . . 64 A H . 27161 1 131 . 1 1 64 64 ALA C C 13 177.457 . . . . . . . . 64 A C . 27161 1 132 . 1 1 64 64 ALA CA C 13 52.455 . . . . . . . . 64 A CA . 27161 1 133 . 1 1 64 64 ALA CB C 13 19.198 . . . . . . . . 64 A CB . 27161 1 134 . 1 1 64 64 ALA N N 15 126.267 . . . . . . . . 64 A N . 27161 1 135 . 1 1 65 65 GLN H H 1 8.491 . . . . . . . . 65 Q H . 27161 1 136 . 1 1 65 65 GLN N N 15 123.713 . . . . . . . . 65 Q N . 27161 1 137 . 1 1 66 66 PRO C C 13 176.475 . . . . . . . . 66 P C . 27161 1 138 . 1 1 66 66 PRO CA C 13 62.945 . . . . . . . . 66 P CA . 27161 1 139 . 1 1 66 66 PRO CB C 13 32.116 . . . . . . . . 66 P CB . 27161 1 140 . 1 1 67 67 LEU H H 1 8.446 . . . . . . . . 67 L H . 27161 1 141 . 1 1 67 67 LEU C C 13 177.126 . . . . . . . . 67 L C . 27161 1 142 . 1 1 67 67 LEU CA C 13 55.105 . . . . . . . . 67 L CA . 27161 1 143 . 1 1 67 67 LEU CB C 13 42.123 . . . . . . . . 67 L CB . 27161 1 144 . 1 1 67 67 LEU N N 15 122.760 . . . . . . . . 67 L N . 27161 1 145 . 1 1 68 68 LEU H H 1 8.337 . . . . . . . . 68 L H . 27161 1 146 . 1 1 68 68 LEU C C 13 174.997 . . . . . . . . 68 L C . 27161 1 147 . 1 1 68 68 LEU N N 15 125.129 . . . . . . . . 68 L N . 27161 1 148 . 1 1 69 69 PRO C C 13 176.608 . . . . . . . . 69 P C . 27161 1 149 . 1 1 69 69 PRO CA C 13 62.979 . . . . . . . . 69 P CA . 27161 1 150 . 1 1 69 69 PRO CB C 13 32.079 . . . . . . . . 69 P CB . 27161 1 151 . 1 1 70 70 GLN H H 1 8.621 . . . . . . . . 70 Q H . 27161 1 152 . 1 1 70 70 GLN C C 13 173.609 . . . . . . . . 70 Q C . 27161 1 153 . 1 1 70 70 GLN CA C 13 53.398 . . . . . . . . 70 Q CA . 27161 1 154 . 1 1 70 70 GLN CB C 13 28.965 . . . . . . . . 70 Q CB . 27161 1 155 . 1 1 70 70 GLN N N 15 122.245 . . . . . . . . 70 Q N . 27161 1 156 . 1 1 71 71 PRO C C 13 176.633 . . . . . . . . 71 P C . 27161 1 157 . 1 1 71 71 PRO CA C 13 62.803 . . . . . . . . 71 P CA . 27161 1 158 . 1 1 71 71 PRO CB C 13 31.997 . . . . . . . . 71 P CB . 27161 1 159 . 1 1 72 72 GLN H H 1 8.576 . . . . . . . . 72 Q H . 27161 1 160 . 1 1 72 72 GLN C C 13 173.646 . . . . . . . . 72 Q C . 27161 1 161 . 1 1 72 72 GLN CA C 13 53.354 . . . . . . . . 72 Q CA . 27161 1 162 . 1 1 72 72 GLN CB C 13 28.973 . . . . . . . . 72 Q CB . 27161 1 163 . 1 1 72 72 GLN N N 15 122.079 . . . . . . . . 72 Q N . 27161 1 164 . 1 1 82 82 PRO C C 13 177.217 . . . . . . . . 82 P C . 27161 1 165 . 1 1 82 82 PRO CA C 13 63.046 . . . . . . . . 82 P CA . 27161 1 166 . 1 1 82 82 PRO CB C 13 32.108 . . . . . . . . 82 P CB . 27161 1 167 . 1 1 83 83 GLY H H 1 8.344 . . . . . . . . 83 G H . 27161 1 168 . 1 1 83 83 GLY C C 13 171.543 . . . . . . . . 83 G C . 27161 1 169 . 1 1 83 83 GLY CA C 13 44.383 . . . . . . . . 83 G CA . 27161 1 170 . 1 1 83 83 GLY N N 15 109.285 . . . . . . . . 83 G N . 27161 1 171 . 1 1 84 84 PRO C C 13 176.702 . . . . . . . . 84 P C . 27161 1 172 . 1 1 84 84 PRO CA C 13 62.909 . . . . . . . . 84 P CA . 27161 1 173 . 1 1 84 84 PRO CB C 13 32.095 . . . . . . . . 84 P CB . 27161 1 174 . 1 1 85 85 ALA H H 1 8.499 . . . . . . . . 85 A H . 27161 1 175 . 1 1 85 85 ALA C C 13 177.896 . . . . . . . . 85 A C . 27161 1 176 . 1 1 85 85 ALA CA C 13 52.450 . . . . . . . . 85 A CA . 27161 1 177 . 1 1 85 85 ALA CB C 13 18.952 . . . . . . . . 85 A CB . 27161 1 178 . 1 1 85 85 ALA N N 15 124.566 . . . . . . . . 85 A N . 27161 1 179 . 1 1 86 86 VAL H H 1 8.211 . . . . . . . . 86 V H . 27161 1 180 . 1 1 86 86 VAL C C 13 175.908 . . . . . . . . 86 V C . 27161 1 181 . 1 1 86 86 VAL CA C 13 62.094 . . . . . . . . 86 V CA . 27161 1 182 . 1 1 86 86 VAL CB C 13 32.853 . . . . . . . . 86 V CB . 27161 1 183 . 1 1 86 86 VAL N N 15 120.350 . . . . . . . . 86 V N . 27161 1 184 . 1 1 87 87 ALA H H 1 8.469 . . . . . . . . 87 A H . 27161 1 185 . 1 1 87 87 ALA C C 13 177.475 . . . . . . . . 87 A C . 27161 1 186 . 1 1 87 87 ALA CA C 13 52.393 . . . . . . . . 87 A CA . 27161 1 187 . 1 1 87 87 ALA CB C 13 19.152 . . . . . . . . 87 A CB . 27161 1 188 . 1 1 87 87 ALA N N 15 128.156 . . . . . . . . 87 A N . 27161 1 189 . 1 1 88 88 GLU H H 1 8.496 . . . . . . . . 88 E H . 27161 1 190 . 1 1 88 88 GLU C C 13 175.333 . . . . . . . . 88 E C . 27161 1 191 . 1 1 88 88 GLU CA C 13 54.979 . . . . . . . . 88 E CA . 27161 1 192 . 1 1 88 88 GLU CB C 13 29.330 . . . . . . . . 88 E CB . 27161 1 193 . 1 1 88 88 GLU N N 15 121.195 . . . . . . . . 88 E N . 27161 1 194 . 1 1 89 89 GLU H H 1 8.491 . . . . . . . . 89 E H . 27161 1 195 . 1 1 89 89 GLU C C 13 174.326 . . . . . . . . 89 E C . 27161 1 196 . 1 1 89 89 GLU CA C 13 54.158 . . . . . . . . 89 E CA . 27161 1 197 . 1 1 89 89 GLU CB C 13 28.723 . . . . . . . . 89 E CB . 27161 1 198 . 1 1 89 89 GLU N N 15 123.695 . . . . . . . . 89 E N . 27161 1 199 . 1 1 91 91 LEU H H 1 8.507 . . . . . . . . 91 L H . 27161 1 200 . 1 1 91 91 LEU C C 13 177.322 . . . . . . . . 91 L C . 27161 1 201 . 1 1 91 91 LEU CA C 13 55.436 . . . . . . . . 91 L CA . 27161 1 202 . 1 1 91 91 LEU CB C 13 42.170 . . . . . . . . 91 L CB . 27161 1 203 . 1 1 91 91 LEU N N 15 126.013 . . . . . . . . 91 L N . 27161 1 204 . 1 1 92 92 HIS H H 1 8.539 . . . . . . . . 92 H H . 27161 1 205 . 1 1 92 92 HIS C C 13 173.951 . . . . . . . . 92 H C . 27161 1 206 . 1 1 92 92 HIS CA C 13 54.766 . . . . . . . . 92 H CA . 27161 1 207 . 1 1 92 92 HIS CB C 13 28.718 . . . . . . . . 92 H CB . 27161 1 208 . 1 1 92 92 HIS N N 15 118.793 . . . . . . . . 92 H N . 27161 1 209 . 1 1 93 93 ARG H H 1 8.446 . . . . . . . . 93 R H . 27161 1 210 . 1 1 93 93 ARG CA C 13 54.177 . . . . . . . . 93 R CA . 27161 1 211 . 1 1 93 93 ARG CB C 13 30.029 . . . . . . . . 93 R CB . 27161 1 212 . 1 1 93 93 ARG N N 15 123.802 . . . . . . . . 93 R N . 27161 1 213 . 1 1 94 94 PRO C C 13 176.405 . . . . . . . . 94 P C . 27161 1 214 . 1 1 94 94 PRO CA C 13 62.912 . . . . . . . . 94 P CA . 27161 1 215 . 1 1 94 94 PRO CB C 13 32.160 . . . . . . . . 94 P CB . 27161 1 216 . 1 1 95 95 LYS H H 1 8.471 . . . . . . . . 95 K H . 27161 1 217 . 1 1 95 95 LYS C C 13 176.086 . . . . . . . . 95 K C . 27161 1 218 . 1 1 95 95 LYS CA C 13 56.327 . . . . . . . . 95 K CA . 27161 1 219 . 1 1 95 95 LYS CB C 13 33.130 . . . . . . . . 95 K CB . 27161 1 220 . 1 1 95 95 LYS N N 15 122.293 . . . . . . . . 95 K N . 27161 1 221 . 1 1 96 96 LYS H H 1 8.254 . . . . . . . . 96 K H . 27161 1 222 . 1 1 96 96 LYS C C 13 175.044 . . . . . . . . 96 K C . 27161 1 223 . 1 1 96 96 LYS CA C 13 56.093 . . . . . . . . 96 K CA . 27161 1 224 . 1 1 96 96 LYS CB C 13 33.254 . . . . . . . . 96 K CB . 27161 1 225 . 1 1 96 96 LYS N N 15 123.607 . . . . . . . . 96 K N . 27161 1 226 . 1 1 97 97 TRP H H 1 7.850 . . . . . . . . 97 W H . 27161 1 227 . 1 1 97 97 TRP C C 13 172.455 . . . . . . . . 97 W C . 27161 1 228 . 1 1 97 97 TRP CA C 13 58.502 . . . . . . . . 97 W CA . 27161 1 229 . 1 1 97 97 TRP CB C 13 29.911 . . . . . . . . 97 W CB . 27161 1 230 . 1 1 97 97 TRP N N 15 127.594 . . . . . . . . 97 W N . 27161 1 stop_ save_