data_17642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17642 _Entry.Title ; Solution structure of the N-terminal domain of huntingtin (htt17) in 50 % TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-13 _Entry.Accession_date 2011-05-13 _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 Matthias Michalek . . . 17642 2 Evgeniy Salnikov . S. . 17642 3 Sebastiaan Werten . . . 17642 4 Burkhard Bechinger . . . 17642 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' . 17642 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA HELIX' . 17642 PROTEIN . 17642 TFE . 17642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 17642 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 . . 2013-08-13 2011-05-13 update author 'update entry citation' 17642 1 . . 2012-08-30 2011-05-13 original author 'original release' 17642 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17644 'htt17 in DPC micelles' 17642 PDB 2LD0 'BMRB Entry Tracking System' 17642 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17642 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23931318 _Citation.Full_citation . _Citation.Title 'Structure and Topology of the Huntingtin 1-17 Membrane Anchor by a Combined Solution and Solid-State NMR Approach' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 3 _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 699 _Citation.Page_last 710 _Citation.Year 2013 _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 Matthias Michalek . . . 17642 1 2 Evgeniy Salnikov . S. . 17642 1 3 Burkhard Bechinger . . . 17642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17642 _Assembly.ID 1 _Assembly.Name htt17 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 htt17 1 $htt17 A . yes native no no . . . 17642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_htt17 _Entity.Sf_category entity _Entity.Sf_framecode htt17 _Entity.Entry_ID 17642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name htt17 _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 MATLEKLMKAFESLKSF _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1977.422 _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 BMRB 17644 . htt17 . . . . . 100.00 17 100.00 100.00 1.10e+00 . . . . 17642 1 2 no BMRB 25146 . httNTQ30P10K2 . . . . . 100.00 59 100.00 100.00 1.19e-02 . . . . 17642 1 3 no PDB 2LD0 . "Solution Structure Of The N-terminal Domain Of Huntingtin (htt17) In 50 % Tfe" . . . . . 100.00 18 100.00 100.00 1.08e+00 . . . . 17642 1 4 no PDB 2LD2 . "Solution Structure Of The N-terminal Domain Of Huntingtin (htt17) In Presence Of Dpc Micelles" . . . . . 100.00 18 100.00 100.00 1.08e+00 . . . . 17642 1 5 no PDB 3IO4 . "Huntingtin Amino-Terminal Region With 17 Gln Residues - Crystal C90" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 6 no PDB 3IO6 . "Huntingtin Amino-Terminal Region With 17 Gln Residues - Crystal C92-A" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 7 no PDB 3IOR . "Huntingtin Amino-terminal Region With 17 Gln Residues - Crystal C95" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 8 no PDB 3IOT . "Huntingtin Amino-terminal Region With 17 Gln Residues - Crystal C92-b" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 9 no PDB 3IOU . "Huntingtin Amino-terminal Region With 17 Gln Residues - Crystal C94" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 10 no PDB 3IOV . "Huntingtin Amino-terminal Region With 17 Gln Residues - Crystal C99" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 11 no PDB 3IOW . "Huntingtin Amino-terminal Region With 17 Gln Residues - Crystal C99-hg" . . . . . 100.00 449 100.00 100.00 9.43e-01 . . . . 17642 1 12 no PDB 4FE8 . "Crystal Structure Of Htt36q3h-ex1-x1-c1(alpha)" . . . . . 100.00 452 100.00 100.00 7.04e-01 . . . . 17642 1 13 no PDB 4FEB . "Crystal Structure Of Htt36q3h-ex1-x1-c2(beta)" . . . . . 100.00 452 100.00 100.00 7.04e-01 . . . . 17642 1 14 no PDB 4FEC . "Crystal Structure Of Htt36q3h" . . . . . 100.00 452 100.00 100.00 7.04e-01 . . . . 17642 1 15 no PDB 4FED . "Crystal Structure Of Htt36q3h" . . . . . 100.00 452 100.00 100.00 7.04e-01 . . . . 17642 1 16 no PDB 4RAV . "Crystal Structure Of Scfvc4 In Complex With The First 17 Aa Of Huntingtin" . . . . . 100.00 17 100.00 100.00 1.10e+00 . . . . 17642 1 17 no DBJ BAA36752 . "huntingtin [Sus scrofa]" . . . . . 100.00 3139 100.00 100.00 1.49e+00 . . . . 17642 1 18 no DBJ BAA36753 . "huntingtin [Homo sapiens]" . . . . . 100.00 3144 100.00 100.00 2.73e+00 . . . . 17642 1 19 no DBJ BAH03657 . "huntingtin [Callithrix jacchus]" . . . . . 100.00 3131 100.00 100.00 2.73e+00 . . . . 17642 1 20 no EMBL CAA12281 . "huntingtin [Rattus norvegicus]" . . . . . 100.00 67 100.00 100.00 1.50e-02 . . . . 17642 1 21 no GB AAA89100 . "Huntington's Disease gene homologue [Mus musculus]" . . . . . 100.00 3119 100.00 100.00 2.26e+00 . . . . 17642 1 22 no GB AAB38240 . "Huntington's Disease protein [Homo sapiens]" . . . . . 100.00 3144 100.00 100.00 2.70e+00 . . . . 17642 1 23 no GB AAC52218 . "huntingtin [Mus musculus]" . . . . . 100.00 3119 100.00 100.00 2.35e+00 . . . . 17642 1 24 no GB AAI72756 . "huntingtin [synthetic construct]" . . . . . 100.00 3144 100.00 100.00 2.70e+00 . . . . 17642 1 25 no GB AAR34461 . "huntingtin [Rattus norvegicus]" . . . . . 100.00 158 100.00 100.00 1.99e-01 . . . . 17642 1 26 no REF NP_001136110 . "huntingtin [Ovis aries]" . . . . . 100.00 3127 100.00 100.00 2.08e+00 . . . . 17642 1 27 no REF NP_001254674 . "huntingtin [Callithrix jacchus]" . . . . . 100.00 3131 100.00 100.00 2.73e+00 . . . . 17642 1 28 no REF NP_002102 . "huntingtin [Homo sapiens]" . . . . . 100.00 3144 100.00 100.00 2.70e+00 . . . . 17642 1 29 no REF NP_034544 . "huntingtin [Mus musculus]" . . . . . 100.00 3120 100.00 100.00 2.22e+00 . . . . 17642 1 30 no REF NP_077333 . "huntingtin [Rattus norvegicus]" . . . . . 100.00 3120 100.00 100.00 2.44e+00 . . . . 17642 1 31 no SP P42858 . "RecName: Full=Huntingtin; AltName: Full=Huntington disease protein; Short=HD protein" . . . . . 100.00 3142 100.00 100.00 2.73e+00 . . . . 17642 1 32 no SP P42859 . "RecName: Full=Huntingtin; AltName: Full=Huntington disease protein homolog; Short=HD protein homolog" . . . . . 100.00 3119 100.00 100.00 2.26e+00 . . . . 17642 1 33 no TPG DAA28444 . "TPA: huntingtin [Bos taurus]" . . . . . 100.00 3131 100.00 100.00 2.33e+00 . . . . 17642 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 . 17642 1 2 . ALA . 17642 1 3 . THR . 17642 1 4 . LEU . 17642 1 5 . GLU . 17642 1 6 . LYS . 17642 1 7 . LEU . 17642 1 8 . MET . 17642 1 9 . LYS . 17642 1 10 . ALA . 17642 1 11 . PHE . 17642 1 12 . GLU . 17642 1 13 . SER . 17642 1 14 . LEU . 17642 1 15 . LYS . 17642 1 16 . SER . 17642 1 17 . PHE . 17642 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 17642 1 . ALA 2 2 17642 1 . THR 3 3 17642 1 . LEU 4 4 17642 1 . GLU 5 5 17642 1 . LYS 6 6 17642 1 . LEU 7 7 17642 1 . MET 8 8 17642 1 . LYS 9 9 17642 1 . ALA 10 10 17642 1 . PHE 11 11 17642 1 . GLU 12 12 17642 1 . SER 13 13 17642 1 . LEU 14 14 17642 1 . LYS 15 15 17642 1 . SER 16 16 17642 1 . PHE 17 17 17642 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 17642 _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 $htt17 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'huntingtin (HTT)' . 'N-terminal domain of huntingtin (htt17)' . . 17642 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 17642 _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 $htt17 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'C-terminally amidated peptide' . . 17642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_htt_tfe _Sample.Sf_category sample _Sample.Sf_framecode htt_tfe _Sample.Entry_ID 17642 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'peptide after disaggregation' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 htt17 '15N labeled at PHE11' . . 1 $htt17 . . . 0.2 0.3 mM . . . . 17642 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17642 1 3 TFE d3 . . . . . . 50 . . % . . . . 17642 1 4 PBS 'natural abundance' . . . . . . 40 . . % . . . . 17642 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 17642 _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' 0.15 . M 17642 1 pH 7.2 . pH 17642 1 pressure 1 . atm 17642 1 temperature 273 . K 17642 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17642 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 17642 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17642 1 'Johnson, One Moon Scientific' . . 17642 1 'Koradi, Billeter and Wuthrich' . . 17642 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 17642 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17642 1 'data analysis' 17642 1 processing 17642 1 refinement 17642 1 'structure solution' 17642 1 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 17642 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17642 _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 . . . 17642 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 17642 _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-1H TOCSY' no . . . . . . . . . . 1 $htt_tfe isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17642 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $htt_tfe isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17642 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $htt_tfe isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17642 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $htt_tfe isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17642 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 17642 _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 water protons . . . . ppm 4.773 na direct 1.0 . . . . . . . . . 17642 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 17642 _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-1H TOCSY' . . . 17642 1 3 '2D 1H-1H NOESY' . . . 17642 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 3 3 THR H H 1 7.4261 . . 1 . . . A 3 THR H . 17642 1 2 . 1 1 3 3 THR HA H 1 4.5359 . . 1 . . . A 3 THR HA . 17642 1 3 . 1 1 3 3 THR HB H 1 4.3750 . . 1 . . . A 3 THR HB . 17642 1 4 . 1 1 3 3 THR HG21 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 5 . 1 1 3 3 THR HG22 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 6 . 1 1 3 3 THR HG23 H 1 1.4925 . . 1 . . . A 3 THR HG1 . 17642 1 7 . 1 1 4 4 LEU H H 1 8.3521 . . 1 . . . A 4 LEU H . 17642 1 8 . 1 1 4 4 LEU HA H 1 4.3660 . . 1 . . . A 4 LEU HA . 17642 1 9 . 1 1 4 4 LEU HB3 H 1 1.8934 . . 2 . . . A 4 LEU HB3 . 17642 1 10 . 1 1 4 4 LEU HG H 1 1.7188 . . 1 . . . A 4 LEU HG . 17642 1 11 . 1 1 4 4 LEU HD11 H 1 1.1435 . . 2 . . . A 4 LEU HD11 . 17642 1 12 . 1 1 4 4 LEU HD12 H 1 1.1435 . . 2 . . . A 4 LEU HD12 . 17642 1 13 . 1 1 4 4 LEU HD13 H 1 1.1435 . . 2 . . . A 4 LEU HD13 . 17642 1 14 . 1 1 5 5 GLU H H 1 8.1983 . . 1 . . . A 5 GLU H . 17642 1 15 . 1 1 5 5 GLU HA H 1 4.1952 . . 1 . . . A 5 GLU HA . 17642 1 16 . 1 1 5 5 GLU HB2 H 1 2.2704 . . 2 . . . A 5 GLU HB2 . 17642 1 17 . 1 1 5 5 GLU HB3 H 1 2.3606 . . 2 . . . A 5 GLU HB3 . 17642 1 18 . 1 1 5 5 GLU HG3 H 1 2.5452 . . 2 . . . A 5 GLU HG3 . 17642 1 19 . 1 1 6 6 LYS H H 1 7.8994 . . 1 . . . A 6 LYS H . 17642 1 20 . 1 1 6 6 LYS HA H 1 4.2038 . . 1 . . . A 6 LYS HA . 17642 1 21 . 1 1 6 6 LYS HB3 H 1 2.7591 . . 2 . . . A 6 LYS HB3 . 17642 1 22 . 1 1 6 6 LYS HG3 H 1 1.8099 . . 2 . . . A 6 LYS HG3 . 17642 1 23 . 1 1 7 7 LEU H H 1 8.1377 . . 1 . . . A 7 LEU H . 17642 1 24 . 1 1 7 7 LEU HA H 1 4.2624 . . 1 . . . A 7 LEU HA . 17642 1 25 . 1 1 7 7 LEU HB3 H 1 2.0042 . . 2 . . . A 7 LEU HB3 . 17642 1 26 . 1 1 7 7 LEU HG H 1 1.8651 . . 1 . . . A 7 LEU HG . 17642 1 27 . 1 1 7 7 LEU HD11 H 1 1.0551 . . 2 . . . A 7 LEU HD11 . 17642 1 28 . 1 1 7 7 LEU HD12 H 1 1.0551 . . 2 . . . A 7 LEU HD12 . 17642 1 29 . 1 1 7 7 LEU HD13 H 1 1.0551 . . 2 . . . A 7 LEU HD13 . 17642 1 30 . 1 1 8 8 MET H H 1 8.6460 . . 1 . . . A 8 MET H . 17642 1 31 . 1 1 8 8 MET HA H 1 4.4874 . . 1 . . . A 8 MET HA . 17642 1 32 . 1 1 8 8 MET HB3 H 1 2.4575 . . 2 . . . A 8 MET HB3 . 17642 1 33 . 1 1 8 8 MET HG3 H 1 2.8206 . . 2 . . . A 8 MET HG3 . 17642 1 34 . 1 1 9 9 LYS H H 1 8.2325 . . 1 . . . A 9 LYS H . 17642 1 35 . 1 1 9 9 LYS HA H 1 4.3607 . . 1 . . . A 9 LYS HA . 17642 1 36 . 1 1 9 9 LYS HB2 H 1 2.1665 . . 2 . . . A 9 LYS HB2 . 17642 1 37 . 1 1 9 9 LYS HB3 H 1 2.2257 . . 2 . . . A 9 LYS HB3 . 17642 1 38 . 1 1 9 9 LYS HG3 H 1 1.7509 . . 2 . . . A 9 LYS HG3 . 17642 1 39 . 1 1 9 9 LYS HD3 H 1 2.3425 . . 2 . . . A 9 LYS HD3 . 17642 1 40 . 1 1 10 10 ALA H H 1 8.4028 . . 1 . . . A 10 ALA H . 17642 1 41 . 1 1 10 10 ALA HA H 1 4.3502 . . 1 . . . A 10 ALA HA . 17642 1 42 . 1 1 10 10 ALA HB1 H 1 1.7267 . . 1 . . . A 10 ALA HB1 . 17642 1 43 . 1 1 10 10 ALA HB2 H 1 1.7267 . . 1 . . . A 10 ALA HB2 . 17642 1 44 . 1 1 10 10 ALA HB3 H 1 1.7267 . . 1 . . . A 10 ALA HB3 . 17642 1 45 . 1 1 11 11 PHE H H 1 8.6854 . . 1 . . . A 11 PHE H . 17642 1 46 . 1 1 11 11 PHE HA H 1 4.5939 . . 1 . . . A 11 PHE HA . 17642 1 47 . 1 1 11 11 PHE HB3 H 1 3.4861 . . 2 . . . A 11 PHE HB3 . 17642 1 48 . 1 1 11 11 PHE HE2 H 1 7.4693 . . 3 . . . A 11 PHE HE2 . 17642 1 49 . 1 1 12 12 GLU H H 1 8.8410 . . 1 . . . A 12 GLU H . 17642 1 50 . 1 1 12 12 GLU HA H 1 4.5920 . . 1 . . . A 12 GLU HA . 17642 1 51 . 1 1 12 12 GLU HB2 H 1 2.4169 . . 2 . . . A 12 GLU HB2 . 17642 1 52 . 1 1 12 12 GLU HB3 H 1 3.0811 . . 2 . . . A 12 GLU HB3 . 17642 1 53 . 1 1 12 12 GLU HG2 H 1 2.6071 . . 2 . . . A 12 GLU HG2 . 17642 1 54 . 1 1 12 12 GLU HG3 H 1 2.6875 . . 2 . . . A 12 GLU HG3 . 17642 1 55 . 1 1 13 13 SER H H 1 8.6378 . . 1 . . . A 13 SER H . 17642 1 56 . 1 1 13 13 SER HA H 1 4.2021 . . 1 . . . A 13 SER HA . 17642 1 57 . 1 1 14 14 LEU H H 1 8.2859 . . 1 . . . A 14 LEU H . 17642 1 58 . 1 1 14 14 LEU HA H 1 4.4890 . . 1 . . . A 14 LEU HA . 17642 1 59 . 1 1 14 14 LEU HG H 1 2.4246 . . 1 . . . A 14 LEU HG . 17642 1 60 . 1 1 15 15 LYS H H 1 8.2515 . . 1 . . . A 15 LYS H . 17642 1 61 . 1 1 15 15 LYS HA H 1 4.4096 . . 1 . . . A 15 LYS HA . 17642 1 62 . 1 1 15 15 LYS HB2 H 1 2.0279 . . 2 . . . A 15 LYS HB2 . 17642 1 63 . 1 1 15 15 LYS HB3 H 1 2.0643 . . 2 . . . A 15 LYS HB3 . 17642 1 64 . 1 1 15 15 LYS HG3 H 1 1.3330 . . 2 . . . A 15 LYS HG3 . 17642 1 65 . 1 1 15 15 LYS HD3 H 1 1.8357 . . 2 . . . A 15 LYS HD3 . 17642 1 66 . 1 1 16 16 SER H H 1 8.1464 . . 1 . . . A 16 SER H . 17642 1 67 . 1 1 16 16 SER HA H 1 4.2772 . . 1 . . . A 16 SER HA . 17642 1 68 . 1 1 16 16 SER HB3 H 1 4.0260 . . 2 . . . A 16 SER HB3 . 17642 1 69 . 1 1 17 17 PHE H H 1 7.9867 . . 1 . . . A 17 PHE H . 17642 1 70 . 1 1 17 17 PHE HA H 1 4.5152 . . 1 . . . A 17 PHE HA . 17642 1 71 . 1 1 17 17 PHE HB2 H 1 3.3103 . . 2 . . . A 17 PHE HB2 . 17642 1 72 . 1 1 17 17 PHE HB3 H 1 3.4616 . . 2 . . . A 17 PHE HB3 . 17642 1 73 . 1 1 17 17 PHE HD1 H 1 7.4748 . . 3 . . . . 17 PHE HD1 . 17642 1 74 . 1 1 17 17 PHE HE1 H 1 7.5267 . . 3 . . . . 17 PHE HE1 . 17642 1 stop_ save_