data_25595 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25595 _Entry.Title ; NMR Structure of TDP-43 prion-like hydrophobic helix in DPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-06 _Entry.Accession_date 2015-05-06 _Entry.Last_release_date 2015-11-19 _Entry.Original_release_date 2015-11-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; NMR solution Structures of hydrophobic helices in prion-like domain (M307-P349) of TDP-43 (TAR DNA-binding protein-43) using DPC. ; _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 'Liang Zhong' Lim . . . 25595 2 Jianxing Song . . . 25595 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' . 25595 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ALS . 25595 DPC . 25595 'TAR DNA-binding protein-43' . 25595 'hydrophobic helices' . 25595 'membrane interaction' . 25595 'prion-like domain' . 25595 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25595 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 25595 '15N chemical shifts' 40 25595 '1H chemical shifts' 188 25595 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-11-19 . original BMRB . 25595 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N2C 'BMRB Entry Tracking System' 25595 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 25595 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; ALS-causing mutations significantly perturb the self-assembly and interaction with nucleic acid of the intrinsically-disordered prion-like domain of TDP-43 ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Plos Biology' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 'Liang Zhong' Lim . . . 25595 1 2 Jianxing Song . . . 25595 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25595 _Assembly.ID 1 _Assembly.Name 'TDP-43 prion-like hydrophobic helix in DPC' _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 entity 1 $entity A . yes native no no . . . 25595 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25595 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MGGGMNFGAFSINPAMMAAA QAALQSSWGMMGMLASQQNQ SGP ; _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 43 _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 4336.979 _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 DBJ BAC27753 . "unnamed protein product [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 2 no DBJ BAD96474 . "TAR DNA binding protein variant [Homo sapiens]" . . . . . 100.00 414 100.00 100.00 8.81e-18 . . . . 25595 1 3 no DBJ BAE21557 . "unnamed protein product [Mus musculus]" . . . . . 100.00 414 100.00 100.00 9.57e-18 . . . . 25595 1 4 no DBJ BAE26823 . "unnamed protein product [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 5 no DBJ BAE32189 . "unnamed protein product [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.17e-17 . . . . 25595 1 6 no EMBL CAB43367 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 414 100.00 100.00 8.72e-18 . . . . 25595 1 7 no EMBL CAG31358 . "hypothetical protein RCJMB04_5g9 [Gallus gallus]" . . . . . 100.00 414 100.00 100.00 1.26e-17 . . . . 25595 1 8 no EMBL CAG38565 . "TARDBP [Homo sapiens]" . . . . . 100.00 414 100.00 100.00 8.72e-18 . . . . 25595 1 9 no EMBL CAH92854 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 414 100.00 100.00 9.18e-18 . . . . 25595 1 10 no EMBL CAJ81570 . "TAR DNA binding protein [Xenopus (Silurana) tropicalis]" . . . . . 97.67 409 100.00 100.00 4.66e-17 . . . . 25595 1 11 no GB AAA70033 . "TAR DNA-binding protein-43 [Homo sapiens]" . . . . . 100.00 414 100.00 100.00 8.72e-18 . . . . 25595 1 12 no GB AAH12873 . "TAR DNA binding protein [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 13 no GB AAH25544 . "TAR DNA binding protein [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 14 no GB AAH27772 . "TAR DNA binding protein [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 15 no GB AAH31126 . "TAR DNA binding protein [Mus musculus]" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 16 no REF NP_001026049 . "TAR DNA-binding protein 43 [Gallus gallus]" . . . . . 100.00 414 100.00 100.00 1.26e-17 . . . . 25595 1 17 no REF NP_001039950 . "TAR DNA-binding protein 43 [Bos taurus]" . . . . . 100.00 414 100.00 100.00 9.37e-18 . . . . 25595 1 18 no REF NP_001127597 . "TAR DNA-binding protein 43 [Pongo abelii]" . . . . . 100.00 414 100.00 100.00 9.18e-18 . . . . 25595 1 19 no REF NP_001231687 . "TAR DNA-binding protein 43 isoform 2 [Xenopus (Silurana) tropicalis]" . . . . . 97.67 353 100.00 100.00 3.41e-17 . . . . 25595 1 20 no REF NP_001231688 . "TAR DNA-binding protein 43 isoform 3 [Xenopus (Silurana) tropicalis]" . . . . . 97.67 247 100.00 100.00 6.41e-17 . . . . 25595 1 21 no SP Q13148 . "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" . . . . . 100.00 414 100.00 100.00 8.72e-18 . . . . 25595 1 22 no SP Q28F51 . "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" . . . . . 97.67 409 100.00 100.00 4.66e-17 . . . . 25595 1 23 no SP Q5R5W2 . "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" . . . . . 100.00 414 100.00 100.00 9.18e-18 . . . . 25595 1 24 no SP Q5ZLN5 . "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" . . . . . 100.00 414 100.00 100.00 1.26e-17 . . . . 25595 1 25 no SP Q921F2 . "RecName: Full=TAR DNA-binding protein 43; Short=TDP-43" . . . . . 100.00 414 100.00 100.00 1.06e-17 . . . . 25595 1 26 no TPG DAA21291 . "TPA: TAR DNA binding protein [Bos taurus]" . . . . . 100.00 414 100.00 100.00 9.37e-18 . . . . 25595 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 1 307 MET . 25595 1 2 308 GLY . 25595 1 3 309 GLY . 25595 1 4 310 GLY . 25595 1 5 311 MET . 25595 1 6 312 ASN . 25595 1 7 313 PHE . 25595 1 8 314 GLY . 25595 1 9 315 ALA . 25595 1 10 316 PHE . 25595 1 11 317 SER . 25595 1 12 318 ILE . 25595 1 13 319 ASN . 25595 1 14 320 PRO . 25595 1 15 321 ALA . 25595 1 16 322 MET . 25595 1 17 323 MET . 25595 1 18 324 ALA . 25595 1 19 325 ALA . 25595 1 20 326 ALA . 25595 1 21 327 GLN . 25595 1 22 328 ALA . 25595 1 23 329 ALA . 25595 1 24 330 LEU . 25595 1 25 331 GLN . 25595 1 26 332 SER . 25595 1 27 333 SER . 25595 1 28 334 TRP . 25595 1 29 335 GLY . 25595 1 30 336 MET . 25595 1 31 337 MET . 25595 1 32 338 GLY . 25595 1 33 339 MET . 25595 1 34 340 LEU . 25595 1 35 341 ALA . 25595 1 36 342 SER . 25595 1 37 343 GLN . 25595 1 38 344 GLN . 25595 1 39 345 ASN . 25595 1 40 346 GLN . 25595 1 41 347 SER . 25595 1 42 348 GLY . 25595 1 43 349 PRO . 25595 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 25595 1 . GLY 2 2 25595 1 . GLY 3 3 25595 1 . GLY 4 4 25595 1 . MET 5 5 25595 1 . ASN 6 6 25595 1 . PHE 7 7 25595 1 . GLY 8 8 25595 1 . ALA 9 9 25595 1 . PHE 10 10 25595 1 . SER 11 11 25595 1 . ILE 12 12 25595 1 . ASN 13 13 25595 1 . PRO 14 14 25595 1 . ALA 15 15 25595 1 . MET 16 16 25595 1 . MET 17 17 25595 1 . ALA 18 18 25595 1 . ALA 19 19 25595 1 . ALA 20 20 25595 1 . GLN 21 21 25595 1 . ALA 22 22 25595 1 . ALA 23 23 25595 1 . LEU 24 24 25595 1 . GLN 25 25 25595 1 . SER 26 26 25595 1 . SER 27 27 25595 1 . TRP 28 28 25595 1 . GLY 29 29 25595 1 . MET 30 30 25595 1 . MET 31 31 25595 1 . GLY 32 32 25595 1 . MET 33 33 25595 1 . LEU 34 34 25595 1 . ALA 35 35 25595 1 . SER 36 36 25595 1 . GLN 37 37 25595 1 . GLN 38 38 25595 1 . ASN 39 39 25595 1 . GLN 40 40 25595 1 . SER 41 41 25595 1 . GLY 42 42 25595 1 . PRO 43 43 25595 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 25595 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25595 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 25595 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28a . . . 25595 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25595 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 300 . . uM . . . . 25595 1 2 DPC 'natural abundance' . . . . . . 60 . . mM . . . . 25595 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 25595 _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' 1 . mM 25595 1 pH 4 . pH 25595 1 pressure 1 . atm 25595 1 temperature 313 . K 25595 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25595 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25595 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25595 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25595 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25595 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25595 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_Machine1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_Machine1 _NMR_spectrometer.Entry_ID 25595 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25595 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_Machine1 Bruker Avance . 800 . . . 25595 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 25595 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_Machine1 . . . . . . . . . . . . . . . . 25595 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_Machine1 . . . . . . . . . . . . . . . . 25595 1 3 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_Machine1 . . . . . . . . . . . . . . . . 25595 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_Machine1 . . . . . . . . . . . . . . . . 25595 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_Machine1 . . . . . . . . . . . . . . . . 25595 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 25595 _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 external indirect 0.251449530 . . . . . . . . . 25595 1 H 1 water protons . . . . ppm 0 internal indirect 1 . . . . . . . . . 25595 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 25595 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 25595 _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 '3D 1H-15N NOESY' . . . 25595 1 2 '3D 1H-15N TOCSY' . . . 25595 1 3 '3D H(CCO)NH' . . . 25595 1 4 '3D HCCH-TOCSY' . . . 25595 1 5 '3D HNCACB' . . . 25595 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 25595 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 H H 1 8.39 . . . . . . A 307 MET H1 . 25595 1 2 . 1 1 1 1 MET HA H 1 4.56 . . . . . . A 307 MET HA . 25595 1 3 . 1 1 1 1 MET HB2 H 1 2.09 . . . . . . A 307 MET HB3 . 25595 1 4 . 1 1 1 1 MET HB3 H 1 2.21 . . . . . . A 307 MET HB3 . 25595 1 5 . 1 1 1 1 MET HE1 H 1 2.68 . . . . . . A 307 MET HE1 . 25595 1 6 . 1 1 1 1 MET HE2 H 1 2.59 . . . . . . A 307 MET HE2 . 25595 1 7 . 1 1 1 1 MET HE3 H 1 2.59 . . . . . . A 307 MET HE3 . 25595 1 8 . 1 1 1 1 MET CA C 13 56.05 . . . . . . A 307 MET CA . 25595 1 9 . 1 1 1 1 MET CB C 13 33.04 . . . . . . A 307 MET CB . 25595 1 10 . 1 1 1 1 MET N N 15 120.26 . . . . . . A 307 MET N . 25595 1 11 . 1 1 2 2 GLY H H 1 8.43 . . . . . . A 308 GLY H . 25595 1 12 . 1 1 2 2 GLY HA2 H 1 4.05 . . . . . . A 308 GLY HA2 . 25595 1 13 . 1 1 2 2 GLY CA C 13 45.57 . . . . . . A 308 GLY CA . 25595 1 14 . 1 1 2 2 GLY N N 15 109.29 . . . . . . A 308 GLY N . 25595 1 15 . 1 1 3 3 GLY H H 1 8.31 . . . . . . A 309 GLY H . 25595 1 16 . 1 1 3 3 GLY HA2 H 1 4.05 . . . . . . A 309 GLY HA2 . 25595 1 17 . 1 1 3 3 GLY CA C 13 45.59 . . . . . . A 309 GLY CA . 25595 1 18 . 1 1 3 3 GLY N N 15 108.72 . . . . . . A 309 GLY N . 25595 1 19 . 1 1 4 4 GLY H H 1 7.98 . . . . . . A 310 GLY H . 25595 1 20 . 1 1 4 4 GLY HA2 H 1 3.99 . . . . . . A 310 GLY HA2 . 25595 1 21 . 1 1 4 4 GLY CA C 13 45.29 . . . . . . A 310 GLY CA . 25595 1 22 . 1 1 4 4 GLY N N 15 107.76 . . . . . . A 310 GLY N . 25595 1 23 . 1 1 5 5 MET H H 1 8.37 . . . . . . A 311 MET H . 25595 1 24 . 1 1 5 5 MET HA H 1 4.47 . . . . . . A 311 MET HA . 25595 1 25 . 1 1 5 5 MET HB2 H 1 1.97 . . . . . . A 311 MET HB2 . 25595 1 26 . 1 1 5 5 MET HE1 H 1 2.50 . . . . . . A 311 MET HE1 . 25595 1 27 . 1 1 5 5 MET HE2 H 1 2.50 . . . . . . A 311 MET HE2 . 25595 1 28 . 1 1 5 5 MET HE3 H 1 2.50 . . . . . . A 311 MET HE3 . 25595 1 29 . 1 1 5 5 MET CA C 13 55.56 . . . . . . A 311 MET CA . 25595 1 30 . 1 1 5 5 MET CB C 13 33.82 . . . . . . A 311 MET CB . 25595 1 31 . 1 1 5 5 MET N N 15 119.52 . . . . . . A 311 MET N . 25595 1 32 . 1 1 6 6 ASN H H 1 8.36 . . . . . . A 312 ASN H . 25595 1 33 . 1 1 6 6 ASN HA H 1 4.88 . . . . . . A 312 ASN HA . 25595 1 34 . 1 1 6 6 ASN HB2 H 1 2.75 . . . . . . A 312 ASN HB2 . 25595 1 35 . 1 1 6 6 ASN HB3 H 1 2.90 . . . . . . A 312 ASN HB3 . 25595 1 36 . 1 1 6 6 ASN CA C 13 52.90 . . . . . . A 312 ASN CA . 25595 1 37 . 1 1 6 6 ASN CB C 13 39.49 . . . . . . A 312 ASN CB . 25595 1 38 . 1 1 6 6 ASN N N 15 120.20 . . . . . . A 312 ASN N . 25595 1 39 . 1 1 7 7 PHE H H 1 8.54 . . . . . . A 313 PHE H . 25595 1 40 . 1 1 7 7 PHE HA H 1 4.62 . . . . . . A 313 PHE HA . 25595 1 41 . 1 1 7 7 PHE HB2 H 1 2.96 . . . . . . A 313 PHE HB2 . 25595 1 42 . 1 1 7 7 PHE HB3 H 1 3.27 . . . . . . A 313 PHE HB3 . 25595 1 43 . 1 1 7 7 PHE CA C 13 58.47 . . . . . . A 313 PHE CA . 25595 1 44 . 1 1 7 7 PHE CB C 13 39.65 . . . . . . A 313 PHE CB . 25595 1 45 . 1 1 7 7 PHE N N 15 121.51 . . . . . . A 313 PHE N . 25595 1 46 . 1 1 8 8 GLY H H 1 8.51 . . . . . . A 314 GLY H . 25595 1 47 . 1 1 8 8 GLY HA2 H 1 3.86 . . . . . . A 314 GLY HA2 . 25595 1 48 . 1 1 8 8 GLY HA3 H 1 4.00 . . . . . . A 314 GLY HA3 . 25595 1 49 . 1 1 8 8 GLY CA C 13 46.44 . . . . . . A 314 GLY CA . 25595 1 50 . 1 1 8 8 GLY N N 15 108.90 . . . . . . A 314 GLY N . 25595 1 51 . 1 1 9 9 ALA H H 1 8.13 . . . . . . A 315 ALA H . 25595 1 52 . 1 1 9 9 ALA HA H 1 4.34 . . . . . . A 315 ALA HA . 25595 1 53 . 1 1 9 9 ALA HB1 H 1 1.37 . . . . . . A 315 ALA HB1 . 25595 1 54 . 1 1 9 9 ALA HB2 H 1 1.37 . . . . . . A 315 ALA HB2 . 25595 1 55 . 1 1 9 9 ALA HB3 H 1 1.37 . . . . . . A 315 ALA HB3 . 25595 1 56 . 1 1 9 9 ALA CA C 13 52.77 . . . . . . A 315 ALA CA . 25595 1 57 . 1 1 9 9 ALA CB C 13 19.32 . . . . . . A 315 ALA CB . 25595 1 58 . 1 1 9 9 ALA N N 15 123.79 . . . . . . A 315 ALA N . 25595 1 59 . 1 1 10 10 PHE H H 1 7.82 . . . . . . A 316 PHE H . 25595 1 60 . 1 1 10 10 PHE HA H 1 4.71 . . . . . . A 316 PHE HA . 25595 1 61 . 1 1 10 10 PHE HB2 H 1 3.18 . . . . . . A 316 PHE HB2 . 25595 1 62 . 1 1 10 10 PHE HB3 H 1 3.24 . . . . . . A 316 PHE HB3 . 25595 1 63 . 1 1 10 10 PHE CA C 13 57.56 . . . . . . A 316 PHE CA . 25595 1 64 . 1 1 10 10 PHE CB C 13 40.27 . . . . . . A 316 PHE CB . 25595 1 65 . 1 1 10 10 PHE N N 15 116.81 . . . . . . A 316 PHE N . 25595 1 66 . 1 1 11 11 SER H H 1 8.13 . . . . . . A 317 SER H . 25595 1 67 . 1 1 11 11 SER HA H 1 4.73 . . . . . . A 317 SER HA . 25595 1 68 . 1 1 11 11 SER HB2 H 1 3.86 . . . . . . A 317 SER HB2 . 25595 1 69 . 1 1 11 11 SER CA C 13 57.76 . . . . . . A 317 SER CA . 25595 1 70 . 1 1 11 11 SER CB C 13 64.70 . . . . . . A 317 SER CB . 25595 1 71 . 1 1 11 11 SER N N 15 116.50 . . . . . . A 317 SER N . 25595 1 72 . 1 1 12 12 ILE H H 1 8.29 . . . . . . A 318 ILE H . 25595 1 73 . 1 1 12 12 ILE HA H 1 4.41 . . . . . . A 318 ILE HA . 25595 1 74 . 1 1 12 12 ILE HB H 1 1.97 . . . . . . A 318 ILE HB . 25595 1 75 . 1 1 12 12 ILE HG13 H 1 1.64 . . . . . . A 318 ILE HG13 . 25595 1 76 . 1 1 12 12 ILE HG21 H 1 1.27 . . . . . . A 318 ILE HG21 . 25595 1 77 . 1 1 12 12 ILE HG22 H 1 1.27 . . . . . . A 318 ILE HG22 . 25595 1 78 . 1 1 12 12 ILE HG23 H 1 1.27 . . . . . . A 318 ILE HG23 . 25595 1 79 . 1 1 12 12 ILE HD11 H 1 1.01 . . . . . . A 318 ILE HD11 . 25595 1 80 . 1 1 12 12 ILE HD12 H 1 1.01 . . . . . . A 318 ILE HD12 . 25595 1 81 . 1 1 12 12 ILE HD13 H 1 1.01 . . . . . . A 318 ILE HD13 . 25595 1 82 . 1 1 12 12 ILE CA C 13 60.37 . . . . . . A 318 ILE CA . 25595 1 83 . 1 1 12 12 ILE CB C 13 39.08 . . . . . . A 318 ILE CB . 25595 1 84 . 1 1 12 12 ILE CG1 C 13 27.72 . . . . . . A 318 ILE CG1 . 25595 1 85 . 1 1 12 12 ILE CG2 C 13 18.21 . . . . . . A 318 ILE CG2 . 25595 1 86 . 1 1 12 12 ILE CD1 C 13 13.38 . . . . . . A 318 ILE CD1 . 25595 1 87 . 1 1 12 12 ILE N N 15 121.18 . . . . . . A 318 ILE N . 25595 1 88 . 1 1 13 13 ASN H H 1 8.16 . . . . . . A 319 ASN H . 25595 1 89 . 1 1 13 13 ASN HA H 1 5.01 . . . . . . A 319 ASN HA . 25595 1 90 . 1 1 13 13 ASN HB2 H 1 2.85 . . . . . . A 319 ASN HB2 . 25595 1 91 . 1 1 13 13 ASN CA C 13 52.06 . . . . . . A 319 ASN CA . 25595 1 92 . 1 1 13 13 ASN CB C 13 38.99 . . . . . . A 319 ASN CB . 25595 1 93 . 1 1 13 13 ASN N N 15 124.88 . . . . . . A 319 ASN N . 25595 1 94 . 1 1 14 14 PRO CA C 13 65.96 . . . . . . A 320 PRO CA . 25595 1 95 . 1 1 14 14 PRO CB C 13 32.25 . . . . . . A 320 PRO CB . 25595 1 96 . 1 1 15 15 ALA H H 1 8.30 . . . . . . A 321 ALA H . 25595 1 97 . 1 1 15 15 ALA HA H 1 4.34 . . . . . . A 321 ALA HA . 25595 1 98 . 1 1 15 15 ALA HB1 H 1 1.56 . . . . . . A 321 ALA HB1 . 25595 1 99 . 1 1 15 15 ALA HB2 H 1 1.56 . . . . . . A 321 ALA HB2 . 25595 1 100 . 1 1 15 15 ALA HB3 H 1 1.56 . . . . . . A 321 ALA HB3 . 25595 1 101 . 1 1 15 15 ALA CA C 13 55.29 . . . . . . A 321 ALA CA . 25595 1 102 . 1 1 15 15 ALA CB C 13 18.34 . . . . . . A 321 ALA CB . 25595 1 103 . 1 1 15 15 ALA N N 15 121.04 . . . . . . A 321 ALA N . 25595 1 104 . 1 1 16 16 MET CA C 13 58.49 . . . . . . A 322 MET CA . 25595 1 105 . 1 1 16 16 MET CB C 13 33.03 . . . . . . A 322 MET CB . 25595 1 106 . 1 1 17 17 MET H H 1 7.91 . . . . . . A 323 MET H . 25595 1 107 . 1 1 17 17 MET HA H 1 4.25 . . . . . . A 323 MET HA . 25595 1 108 . 1 1 17 17 MET HB2 H 1 2.22 . . . . . . A 323 MET HB2 . 25595 1 109 . 1 1 17 17 MET HE1 H 1 2.68 . . . . . . A 323 MET HE1 . 25595 1 110 . 1 1 17 17 MET HE2 H 1 2.59 . . . . . . A 323 MET HE2 . 25595 1 111 . 1 1 17 17 MET HE3 H 1 2.59 . . . . . . A 323 MET HE3 . 25595 1 112 . 1 1 17 17 MET CA C 13 58.66 . . . . . . A 323 MET CA . 25595 1 113 . 1 1 17 17 MET CB C 13 32.29 . . . . . . A 323 MET CB . 25595 1 114 . 1 1 17 17 MET N N 15 117.80 . . . . . . A 323 MET N . 25595 1 115 . 1 1 18 18 ALA H H 1 8.18 . . . . . . A 324 ALA H . 25595 1 116 . 1 1 18 18 ALA HA H 1 4.23 . . . . . . A 324 ALA HA . 25595 1 117 . 1 1 18 18 ALA HB1 H 1 1.60 . . . . . . A 324 ALA HB1 . 25595 1 118 . 1 1 18 18 ALA HB2 H 1 1.60 . . . . . . A 324 ALA HB2 . 25595 1 119 . 1 1 18 18 ALA HB3 H 1 1.60 . . . . . . A 324 ALA HB3 . 25595 1 120 . 1 1 18 18 ALA CA C 13 55.14 . . . . . . A 324 ALA CA . 25595 1 121 . 1 1 18 18 ALA CB C 13 18.18 . . . . . . A 324 ALA CB . 25595 1 122 . 1 1 18 18 ALA N N 15 121.02 . . . . . . A 324 ALA N . 25595 1 123 . 1 1 19 19 ALA H H 1 8.15 . . . . . . A 325 ALA H . 25595 1 124 . 1 1 19 19 ALA HA H 1 4.25 . . . . . . A 325 ALA HA . 25595 1 125 . 1 1 19 19 ALA HB1 H 1 1.61 . . . . . . A 325 ALA HB1 . 25595 1 126 . 1 1 19 19 ALA HB2 H 1 1.61 . . . . . . A 325 ALA HB2 . 25595 1 127 . 1 1 19 19 ALA HB3 H 1 1.61 . . . . . . A 325 ALA HB3 . 25595 1 128 . 1 1 19 19 ALA CA C 13 55.12 . . . . . . A 325 ALA CA . 25595 1 129 . 1 1 19 19 ALA CB C 13 18.52 . . . . . . A 325 ALA CB . 25595 1 130 . 1 1 19 19 ALA N N 15 121.02 . . . . . . A 325 ALA N . 25595 1 131 . 1 1 20 20 ALA H H 1 8.34 . . . . . . A 326 ALA H . 25595 1 132 . 1 1 20 20 ALA HA H 1 4.11 . . . . . . A 326 ALA HA . 25595 1 133 . 1 1 20 20 ALA HB1 H 1 1.60 . . . . . . A 326 ALA HB1 . 25595 1 134 . 1 1 20 20 ALA HB2 H 1 1.60 . . . . . . A 326 ALA HB2 . 25595 1 135 . 1 1 20 20 ALA HB3 H 1 1.60 . . . . . . A 326 ALA HB3 . 25595 1 136 . 1 1 20 20 ALA CA C 13 56.14 . . . . . . A 326 ALA CA . 25595 1 137 . 1 1 20 20 ALA CB C 13 18.45 . . . . . . A 326 ALA CB . 25595 1 138 . 1 1 20 20 ALA N N 15 120.87 . . . . . . A 326 ALA N . 25595 1 139 . 1 1 21 21 GLN H H 1 8.38 . . . . . . A 327 GLN H . 25595 1 140 . 1 1 21 21 GLN HA H 1 3.95 . . . . . . A 327 GLN HA . 25595 1 141 . 1 1 21 21 GLN HB2 H 1 2.26 . . . . . . A 327 GLN HB2 . 25595 1 142 . 1 1 21 21 GLN HB3 H 1 2.37 . . . . . . A 327 GLN HB3 . 25595 1 143 . 1 1 21 21 GLN HG2 H 1 2.51 . . . . . . A 327 GLN HG2 . 25595 1 144 . 1 1 21 21 GLN CA C 13 60.00 . . . . . . A 327 GLN CA . 25595 1 145 . 1 1 21 21 GLN CB C 13 28.82 . . . . . . A 327 GLN CB . 25595 1 146 . 1 1 21 21 GLN N N 15 116.50 . . . . . . A 327 GLN N . 25595 1 147 . 1 1 22 22 ALA H H 1 8.02 . . . . . . A 328 ALA H . 25595 1 148 . 1 1 22 22 ALA HA H 1 4.28 . . . . . . A 328 ALA HA . 25595 1 149 . 1 1 22 22 ALA HB1 H 1 1.62 . . . . . . A 328 ALA HB1 . 25595 1 150 . 1 1 22 22 ALA HB2 H 1 1.62 . . . . . . A 328 ALA HB2 . 25595 1 151 . 1 1 22 22 ALA HB3 H 1 1.62 . . . . . . A 328 ALA HB3 . 25595 1 152 . 1 1 22 22 ALA CA C 13 55.12 . . . . . . A 328 ALA CA . 25595 1 153 . 1 1 22 22 ALA CB C 13 18.21 . . . . . . A 328 ALA CB . 25595 1 154 . 1 1 22 22 ALA N N 15 120.80 . . . . . . A 328 ALA N . 25595 1 155 . 1 1 23 23 ALA H H 1 7.92 . . . . . . A 329 ALA H . 25595 1 156 . 1 1 23 23 ALA HA H 1 4.30 . . . . . . A 329 ALA HA . 25595 1 157 . 1 1 23 23 ALA HB1 H 1 1.65 . . . . . . A 329 ALA HB1 . 25595 1 158 . 1 1 23 23 ALA HB2 H 1 1.65 . . . . . . A 329 ALA HB2 . 25595 1 159 . 1 1 23 23 ALA HB3 H 1 1.65 . . . . . . A 329 ALA HB3 . 25595 1 160 . 1 1 23 23 ALA CA C 13 55.10 . . . . . . A 329 ALA CA . 25595 1 161 . 1 1 23 23 ALA CB C 13 18.53 . . . . . . A 329 ALA CB . 25595 1 162 . 1 1 23 23 ALA N N 15 121.62 . . . . . . A 329 ALA N . 25595 1 163 . 1 1 24 24 LEU H H 1 8.24 . . . . . . A 330 LEU H . 25595 1 164 . 1 1 24 24 LEU HA H 1 4.26 . . . . . . A 330 LEU HA . 25595 1 165 . 1 1 24 24 LEU HB2 H 1 1.74 . . . . . . A 330 LEU HB2 . 25595 1 166 . 1 1 24 24 LEU HB3 H 1 1.91 . . . . . . A 330 LEU HB3 . 25595 1 167 . 1 1 24 24 LEU HG H 1 1.62 . . . . . . A 330 LEU HG . 25595 1 168 . 1 1 24 24 LEU HD11 H 1 0.97 . . . . . . A 330 LEU HD11 . 25595 1 169 . 1 1 24 24 LEU HD12 H 1 0.97 . . . . . . A 330 LEU HD12 . 25595 1 170 . 1 1 24 24 LEU HD13 H 1 0.97 . . . . . . A 330 LEU HD13 . 25595 1 171 . 1 1 24 24 LEU CA C 13 57.80 . . . . . . A 330 LEU CA . 25595 1 172 . 1 1 24 24 LEU CB C 13 42.06 . . . . . . A 330 LEU CB . 25595 1 173 . 1 1 24 24 LEU N N 15 118.68 . . . . . . A 330 LEU N . 25595 1 174 . 1 1 25 25 GLN H H 1 8.16 . . . . . . A 331 GLN H . 25595 1 175 . 1 1 25 25 GLN HA H 1 4.17 . . . . . . A 331 GLN HA . 25595 1 176 . 1 1 25 25 GLN HB2 H 1 2.28 . . . . . . A 331 GLN HB2 . 25595 1 177 . 1 1 25 25 GLN HG2 H 1 2.61 . . . . . . A 331 GLN HG2 . 25595 1 178 . 1 1 25 25 GLN HG3 H 1 2.52 . . . . . . A 331 GLN HG3 . 25595 1 179 . 1 1 25 25 GLN CA C 13 58.82 . . . . . . A 331 GLN CA . 25595 1 180 . 1 1 25 25 GLN CB C 13 28.84 . . . . . . A 331 GLN CB . 25595 1 181 . 1 1 25 25 GLN N N 15 117.20 . . . . . . A 331 GLN N . 25595 1 182 . 1 1 26 26 SER H H 1 8.12 . . . . . . A 332 SER H . 25595 1 183 . 1 1 26 26 SER HA H 1 4.52 . . . . . . A 332 SER HA . 25595 1 184 . 1 1 26 26 SER HB2 H 1 4.07 . . . . . . A 332 SER HB2 . 25595 1 185 . 1 1 26 26 SER CA C 13 60.65 . . . . . . A 332 SER CA . 25595 1 186 . 1 1 26 26 SER CB C 13 63.81 . . . . . . A 332 SER CB . 25595 1 187 . 1 1 26 26 SER N N 15 113.99 . . . . . . A 332 SER N . 25595 1 188 . 1 1 27 27 SER H H 1 8.13 . . . . . . A 333 SER H . 25595 1 189 . 1 1 27 27 SER HA H 1 4.46 . . . . . . A 333 SER HA . 25595 1 190 . 1 1 27 27 SER HB2 H 1 3.98 . . . . . . A 333 SER HB2 . 25595 1 191 . 1 1 27 27 SER HB3 H 1 3.98 . . . . . . A 333 SER HB3 . 25595 1 192 . 1 1 27 27 SER CA C 13 61.10 . . . . . . A 333 SER CA . 25595 1 193 . 1 1 27 27 SER CB C 13 63.84 . . . . . . A 333 SER CB . 25595 1 194 . 1 1 27 27 SER N N 15 116.99 . . . . . . A 333 SER N . 25595 1 195 . 1 1 28 28 TRP H H 1 8.16 . . . . . . A 334 TRP H . 25595 1 196 . 1 1 28 28 TRP HA H 1 4.58 . . . . . . A 334 TRP HA . 25595 1 197 . 1 1 28 28 TRP HB2 H 1 3.44 . . . . . . A 334 TRP HB2 . 25595 1 198 . 1 1 28 28 TRP CA C 13 59.45 . . . . . . A 334 TRP CA . 25595 1 199 . 1 1 28 28 TRP CB C 13 29.90 . . . . . . A 334 TRP CB . 25595 1 200 . 1 1 28 28 TRP N N 15 122.55 . . . . . . A 334 TRP N . 25595 1 201 . 1 1 29 29 GLY H H 1 8.40 . . . . . . A 335 GLY H . 25595 1 202 . 1 1 29 29 GLY HA2 H 1 4.00 . . . . . . A 335 GLY HA2 . 25595 1 203 . 1 1 29 29 GLY HA3 H 1 4.05 . . . . . . A 335 GLY HA3 . 25595 1 204 . 1 1 29 29 GLY CA C 13 46.79 . . . . . . A 335 GLY CA . 25595 1 205 . 1 1 29 29 GLY N N 15 126.52 . . . . . . A 335 GLY N . 25595 1 206 . 1 1 30 30 MET H H 1 8.08 . . . . . . A 336 MET H . 25595 1 207 . 1 1 30 30 MET HA H 1 4.41 . . . . . . A 336 MET HA . 25595 1 208 . 1 1 30 30 MET HB2 H 1 2.20 . . . . . . A 336 MET HB2 . 25595 1 209 . 1 1 30 30 MET HE1 H 1 2.68 . . . . . . A 336 MET HE1 . 25595 1 210 . 1 1 30 30 MET HE2 H 1 2.63 . . . . . . A 336 MET HE2 . 25595 1 211 . 1 1 30 30 MET HE3 H 1 2.63 . . . . . . A 336 MET HE3 . 25595 1 212 . 1 1 30 30 MET CA C 13 57.38 . . . . . . A 336 MET CA . 25595 1 213 . 1 1 30 30 MET CB C 13 32.96 . . . . . . A 336 MET CB . 25595 1 214 . 1 1 30 30 MET N N 15 119.78 . . . . . . A 336 MET N . 25595 1 215 . 1 1 31 31 MET H H 1 8.12 . . . . . . A 337 MET H . 25595 1 216 . 1 1 31 31 MET HA H 1 4.30 . . . . . . A 337 MET HA . 25595 1 217 . 1 1 31 31 MET HB2 H 1 2.13 . . . . . . A 337 MET HB2 . 25595 1 218 . 1 1 31 31 MET HB3 H 1 2.11 . . . . . . A 337 MET HB2 . 25595 1 219 . 1 1 31 31 MET HE1 H 1 2.66 . . . . . . A 337 MET HE1 . 25595 1 220 . 1 1 31 31 MET HE2 H 1 2.57 . . . . . . A 337 MET HE2 . 25595 1 221 . 1 1 31 31 MET HE3 H 1 2.57 . . . . . . A 337 MET HE3 . 25595 1 222 . 1 1 31 31 MET CA C 13 57.66 . . . . . . A 337 MET CA . 25595 1 223 . 1 1 31 31 MET CB C 13 32.52 . . . . . . A 337 MET CB . 25595 1 224 . 1 1 31 31 MET N N 15 117.51 . . . . . . A 337 MET N . 25595 1 225 . 1 1 32 32 GLY H H 1 8.18 . . . . . . A 338 GLY H . 25595 1 226 . 1 1 32 32 GLY HA2 H 1 3.90 . . . . . . A 338 GLY HA2 . 25595 1 227 . 1 1 32 32 GLY CA C 13 46.54 . . . . . . A 338 GLY CA . 25595 1 228 . 1 1 32 32 GLY N N 15 126.46 . . . . . . A 338 GLY N . 25595 1 229 . 1 1 33 33 MET H H 1 7.91 . . . . . . A 339 MET H . 25595 1 230 . 1 1 33 33 MET HA H 1 4.41 . . . . . . A 339 MET HA . 25595 1 231 . 1 1 33 33 MET HB2 H 1 2.19 . . . . . . A 339 MET HB2 . 25595 1 232 . 1 1 33 33 MET HE1 H 1 2.70 . . . . . . A 339 MET HE1 . 25595 1 233 . 1 1 33 33 MET HE2 H 1 2.62 . . . . . . A 339 MET HE2 . 25595 1 234 . 1 1 33 33 MET HE3 H 1 2.62 . . . . . . A 339 MET HE3 . 25595 1 235 . 1 1 33 33 MET CA C 13 57.30 . . . . . . A 339 MET CA . 25595 1 236 . 1 1 33 33 MET CB C 13 32.54 . . . . . . A 339 MET CB . 25595 1 237 . 1 1 33 33 MET N N 15 119.21 . . . . . . A 339 MET N . 25595 1 238 . 1 1 34 34 LEU H H 1 7.96 . . . . . . A 340 LEU H . 25595 1 239 . 1 1 34 34 LEU HA H 1 4.32 . . . . . . A 340 LEU HA . 25595 1 240 . 1 1 34 34 LEU HB2 H 1 1.85 . . . . . . A 340 LEU HB2 . 25595 1 241 . 1 1 34 34 LEU HG H 1 1.69 . . . . . . A 340 LEU HG . 25595 1 242 . 1 1 34 34 LEU HD11 H 1 0.97 . . . . . . A 340 LEU HD11 . 25595 1 243 . 1 1 34 34 LEU HD12 H 1 0.97 . . . . . . A 340 LEU HD12 . 25595 1 244 . 1 1 34 34 LEU HD13 H 1 0.97 . . . . . . A 340 LEU HD13 . 25595 1 245 . 1 1 34 34 LEU HD21 H 1 1.02 . . . . . . A 340 LEU HD21 . 25595 1 246 . 1 1 34 34 LEU HD22 H 1 1.02 . . . . . . A 340 LEU HD22 . 25595 1 247 . 1 1 34 34 LEU HD23 H 1 1.02 . . . . . . A 340 LEU HD23 . 25595 1 248 . 1 1 34 34 LEU CA C 13 56.23 . . . . . . A 340 LEU CA . 25595 1 249 . 1 1 34 34 LEU CB C 13 42.42 . . . . . . A 340 LEU CB . 25595 1 250 . 1 1 34 34 LEU N N 15 119.45 . . . . . . A 340 LEU N . 25595 1 251 . 1 1 35 35 ALA H H 1 7.98 . . . . . . A 341 ALA H . 25595 1 252 . 1 1 35 35 ALA HA H 1 4.37 . . . . . . A 341 ALA HA . 25595 1 253 . 1 1 35 35 ALA HB1 H 1 1.50 . . . . . . A 341 ALA HB1 . 25595 1 254 . 1 1 35 35 ALA HB2 H 1 1.50 . . . . . . A 341 ALA HB2 . 25595 1 255 . 1 1 35 35 ALA HB3 H 1 1.50 . . . . . . A 341 ALA HB3 . 25595 1 256 . 1 1 35 35 ALA CA C 13 53.10 . . . . . . A 341 ALA CA . 25595 1 257 . 1 1 35 35 ALA CB C 13 19.46 . . . . . . A 341 ALA CB . 25595 1 258 . 1 1 35 35 ALA N N 15 121.25 . . . . . . A 341 ALA N . 25595 1 259 . 1 1 36 36 SER H H 1 8.05 . . . . . . A 342 SER H . 25595 1 260 . 1 1 36 36 SER HA H 1 4.47 . . . . . . A 342 SER HA . 25595 1 261 . 1 1 36 36 SER HB2 H 1 3.99 . . . . . . A 342 SER HB2 . 25595 1 262 . 1 1 36 36 SER CA C 13 59.15 . . . . . . A 342 SER CA . 25595 1 263 . 1 1 36 36 SER CB C 13 64.02 . . . . . . A 342 SER CB . 25595 1 264 . 1 1 36 36 SER N N 15 113.59 . . . . . . A 342 SER N . 25595 1 265 . 1 1 37 37 GLN H H 1 8.28 . . . . . . A 343 GLN H . 25595 1 266 . 1 1 37 37 GLN HA H 1 4.40 . . . . . . A 343 GLN HA . 25595 1 267 . 1 1 37 37 GLN HB2 H 1 2.09 . . . . . . A 343 GLN HB2 . 25595 1 268 . 1 1 37 37 GLN HB3 H 1 2.24 . . . . . . A 343 GLN HB3 . 25595 1 269 . 1 1 37 37 GLN HG2 H 1 2.46 . . . . . . A 343 GLN HG2 . 25595 1 270 . 1 1 37 37 GLN CA C 13 56.36 . . . . . . A 343 GLN CA . 25595 1 271 . 1 1 37 37 GLN CB C 13 29.45 . . . . . . A 343 GLN CB . 25595 1 272 . 1 1 37 37 GLN N N 15 121.24 . . . . . . A 343 GLN N . 25595 1 273 . 1 1 38 38 GLN H H 1 8.29 . . . . . . A 344 GLN H . 25595 1 274 . 1 1 38 38 GLN HA H 1 4.40 . . . . . . A 344 GLN HA . 25595 1 275 . 1 1 38 38 GLN HB2 H 1 2.07 . . . . . . A 344 GLN HB2 . 25595 1 276 . 1 1 38 38 GLN HB3 H 1 2.20 . . . . . . A 344 GLN HB3 . 25595 1 277 . 1 1 38 38 GLN HG2 H 1 2.44 . . . . . . A 344 GLN HG2 . 25595 1 278 . 1 1 38 38 GLN CA C 13 56.37 . . . . . . A 344 GLN CA . 25595 1 279 . 1 1 38 38 GLN CB C 13 29.46 . . . . . . A 344 GLN CB . 25595 1 280 . 1 1 38 38 GLN N N 15 120.20 . . . . . . A 344 GLN N . 25595 1 281 . 1 1 39 39 ASN H H 1 8.43 . . . . . . A 345 ASN H . 25595 1 282 . 1 1 39 39 ASN HA H 1 4.78 . . . . . . A 345 ASN HA . 25595 1 283 . 1 1 39 39 ASN HB2 H 1 2.81 . . . . . . A 345 ASN HB2 . 25595 1 284 . 1 1 39 39 ASN HB3 H 1 2.88 . . . . . . A 345 ASN HB3 . 25595 1 285 . 1 1 39 39 ASN CA C 13 53.66 . . . . . . A 345 ASN CA . 25595 1 286 . 1 1 39 39 ASN CB C 13 38.97 . . . . . . A 345 ASN CB . 25595 1 287 . 1 1 39 39 ASN N N 15 119.01 . . . . . . A 345 ASN N . 25595 1 288 . 1 1 40 40 GLN H H 1 8.37 . . . . . . A 346 GLN H . 25595 1 289 . 1 1 40 40 GLN HA H 1 4.48 . . . . . . A 346 GLN HA . 25595 1 290 . 1 1 40 40 GLN HB2 H 1 2.07 . . . . . . A 346 GLN HB2 . 25595 1 291 . 1 1 40 40 GLN HB3 H 1 2.24 . . . . . . A 346 GLN HB3 . 25595 1 292 . 1 1 40 40 GLN HG2 H 1 2.44 . . . . . . A 346 GLN HG2 . 25595 1 293 . 1 1 40 40 GLN CA C 13 56.11 . . . . . . A 346 GLN CA . 25595 1 294 . 1 1 40 40 GLN CB C 13 29.55 . . . . . . A 346 GLN CB . 25595 1 295 . 1 1 40 40 GLN N N 15 120.68 . . . . . . A 346 GLN N . 25595 1 296 . 1 1 41 41 SER H H 1 8.35 . . . . . . A 347 SER H . 25595 1 297 . 1 1 41 41 SER HA H 1 4.58 . . . . . . A 347 SER HA . 25595 1 298 . 1 1 41 41 SER HB2 H 1 3.96 . . . . . . A 347 SER HB2 . 25595 1 299 . 1 1 41 41 SER CA C 13 58.70 . . . . . . A 347 SER CA . 25595 1 300 . 1 1 41 41 SER CB C 13 64.28 . . . . . . A 347 SER CB . 25595 1 301 . 1 1 41 41 SER N N 15 116.65 . . . . . . A 347 SER N . 25595 1 302 . 1 1 42 42 GLY H H 1 8.22 . . . . . . A 348 GLY H . 25595 1 303 . 1 1 42 42 GLY HA2 H 1 4.18 . . . . . . A 348 GLY HA2 . 25595 1 304 . 1 1 42 42 GLY HA3 H 1 4.24 . . . . . . A 348 GLY HA3 . 25595 1 305 . 1 1 42 42 GLY CA C 13 44.93 . . . . . . A 348 GLY CA . 25595 1 306 . 1 1 42 42 GLY N N 15 110.40 . . . . . . A 348 GLY N . 25595 1 307 . 1 1 43 43 PRO HA H 1 4.55 . . . . . . A 349 PRO HA . 25595 1 308 . 1 1 43 43 PRO HB3 H 1 2.06 . . . . . . A 349 PRO HB3 . 25595 1 309 . 1 1 43 43 PRO CA C 13 63.63 . . . . . . A 349 PRO CA . 25595 1 310 . 1 1 43 43 PRO CB C 13 32.27 . . . . . . A 349 PRO CB . 25595 1 311 . 1 1 43 43 PRO CG C 13 27.286 . . . . . . A 349 PRO CG . 25595 1 312 . 1 1 43 43 PRO CD C 13 49.97 . . . . . . A 349 PRO CD . 25595 1 stop_ save_