data_11542 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11542 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for yeast Tim50 PBD domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-12 _Entry.Accession_date 2013-11-12 _Entry.Last_release_date 2014-03-25 _Entry.Original_release_date 2014-03-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Bytul Rahman . M. . 11542 2 Takahiro Anzai . . . 11542 3 Shin Kawano . . . 11542 4 Toshiya Endo . . . 11542 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11542 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 11542 '15N chemical shifts' 55 11542 '1H chemical shifts' 55 11542 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 . . 2014-03-25 2013-11-12 original author . 11542 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11542 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.febslet.2013.12.037 _Citation.PubMed_ID 24462684 _Citation.Full_citation . _Citation.Title 'NMR analyses on the interactions of the yeast Tim50 C-terminal region with the presequence and Tim50 core domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 588 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 678 _Citation.Page_last 684 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bytul Rahman . M. . 11542 1 2 Shin Kawano . . . 11542 1 3 Kaori Esaki . . . 11542 1 4 Takahiro Anzai . . . 11542 1 5 Toshiya Endo . . . 11542 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11542 _Assembly.ID 1 _Assembly.Name 'yeast Tim50 PBD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Tim50 PBD' 1 $Tim50_PBD A . yes native no no . . . 11542 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tim50_PBD _Entity.Sf_category entity _Entity.Sf_framecode Tim50_PBD _Entity.Entry_ID 11542 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Tim50_PBD _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 ; MGSSHHHHHHSSGLVPRGSH MEEGQKNYLMFMKMIEEEKE KIRIQQEQMGGQTFTLKDYV EGNLPSPEEQMK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue number is start from 379' _Entity.Polymer_author_seq_details 'Residues 379-399 represent a non-native affinity His-tag.' _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 72 _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 8400 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 GAA26910 . "K7_Tim50p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 1 2 no EMBL CAY86898 . "Tim50p [Saccharomyces cerevisiae EC1118]" . . . . . 70.83 476 100.00 100.00 5.38e-25 . . . . 11542 1 3 no GB AAB68302 . "Ypl063wp [Saccharomyces cerevisiae]" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 1 4 no GB AHY78114 . "Tim50p [Saccharomyces cerevisiae YJM993]" . . . . . 70.83 476 100.00 100.00 5.38e-25 . . . . 11542 1 5 no GB AJP42082 . "Tim50p [Saccharomyces cerevisiae YJM1078]" . . . . . 70.83 476 100.00 100.00 5.38e-25 . . . . 11542 1 6 no GB AJV91172 . "Tim50p [Saccharomyces cerevisiae YJM1460]" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 1 7 no GB AJV91610 . "Tim50p [Saccharomyces cerevisiae YJM1463]" . . . . . 70.83 476 100.00 100.00 5.38e-25 . . . . 11542 1 8 no REF NP_015262 . "protein translocase subunit TIM50 [Saccharomyces cerevisiae S288c]" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 1 9 no SP Q02776 . "RecName: Full=Mitochondrial import inner membrane translocase subunit TIM50; Flags: Precursor" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 1 10 no TPG DAA11368 . "TPA: protein translocase subunit TIM50 [Saccharomyces cerevisiae S288c]" . . . . . 70.83 476 100.00 100.00 5.43e-25 . . . . 11542 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 1 379 MET . 11542 1 2 380 GLY . 11542 1 3 381 SER . 11542 1 4 382 SER . 11542 1 5 383 HIS . 11542 1 6 384 HIS . 11542 1 7 385 HIS . 11542 1 8 386 HIS . 11542 1 9 387 HIS . 11542 1 10 388 HIS . 11542 1 11 389 SER . 11542 1 12 390 SER . 11542 1 13 391 GLY . 11542 1 14 392 LEU . 11542 1 15 393 VAL . 11542 1 16 394 PRO . 11542 1 17 395 ARG . 11542 1 18 396 GLY . 11542 1 19 397 SER . 11542 1 20 398 HIS . 11542 1 21 399 MET . 11542 1 22 400 GLU . 11542 1 23 401 GLU . 11542 1 24 402 GLY . 11542 1 25 403 GLN . 11542 1 26 404 LYS . 11542 1 27 405 ASN . 11542 1 28 406 TYR . 11542 1 29 407 LEU . 11542 1 30 408 MET . 11542 1 31 409 PHE . 11542 1 32 410 MET . 11542 1 33 411 LYS . 11542 1 34 412 MET . 11542 1 35 413 ILE . 11542 1 36 414 GLU . 11542 1 37 415 GLU . 11542 1 38 416 GLU . 11542 1 39 417 LYS . 11542 1 40 418 GLU . 11542 1 41 419 LYS . 11542 1 42 420 ILE . 11542 1 43 421 ARG . 11542 1 44 422 ILE . 11542 1 45 423 GLN . 11542 1 46 424 GLN . 11542 1 47 425 GLU . 11542 1 48 426 GLN . 11542 1 49 427 MET . 11542 1 50 428 GLY . 11542 1 51 429 GLY . 11542 1 52 430 GLN . 11542 1 53 431 THR . 11542 1 54 432 PHE . 11542 1 55 433 THR . 11542 1 56 434 LEU . 11542 1 57 435 LYS . 11542 1 58 436 ASP . 11542 1 59 437 TYR . 11542 1 60 438 VAL . 11542 1 61 439 GLU . 11542 1 62 440 GLY . 11542 1 63 441 ASN . 11542 1 64 442 LEU . 11542 1 65 443 PRO . 11542 1 66 444 SER . 11542 1 67 445 PRO . 11542 1 68 446 GLU . 11542 1 69 447 GLU . 11542 1 70 448 GLN . 11542 1 71 449 MET . 11542 1 72 450 LYS . 11542 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 11542 1 . GLY 2 2 11542 1 . SER 3 3 11542 1 . SER 4 4 11542 1 . HIS 5 5 11542 1 . HIS 6 6 11542 1 . HIS 7 7 11542 1 . HIS 8 8 11542 1 . HIS 9 9 11542 1 . HIS 10 10 11542 1 . SER 11 11 11542 1 . SER 12 12 11542 1 . GLY 13 13 11542 1 . LEU 14 14 11542 1 . VAL 15 15 11542 1 . PRO 16 16 11542 1 . ARG 17 17 11542 1 . GLY 18 18 11542 1 . SER 19 19 11542 1 . HIS 20 20 11542 1 . MET 21 21 11542 1 . GLU 22 22 11542 1 . GLU 23 23 11542 1 . GLY 24 24 11542 1 . GLN 25 25 11542 1 . LYS 26 26 11542 1 . ASN 27 27 11542 1 . TYR 28 28 11542 1 . LEU 29 29 11542 1 . MET 30 30 11542 1 . PHE 31 31 11542 1 . MET 32 32 11542 1 . LYS 33 33 11542 1 . MET 34 34 11542 1 . ILE 35 35 11542 1 . GLU 36 36 11542 1 . GLU 37 37 11542 1 . GLU 38 38 11542 1 . LYS 39 39 11542 1 . GLU 40 40 11542 1 . LYS 41 41 11542 1 . ILE 42 42 11542 1 . ARG 43 43 11542 1 . ILE 44 44 11542 1 . GLN 45 45 11542 1 . GLN 46 46 11542 1 . GLU 47 47 11542 1 . GLN 48 48 11542 1 . MET 49 49 11542 1 . GLY 50 50 11542 1 . GLY 51 51 11542 1 . GLN 52 52 11542 1 . THR 53 53 11542 1 . PHE 54 54 11542 1 . THR 55 55 11542 1 . LEU 56 56 11542 1 . LYS 57 57 11542 1 . ASP 58 58 11542 1 . TYR 59 59 11542 1 . VAL 60 60 11542 1 . GLU 61 61 11542 1 . GLY 62 62 11542 1 . ASN 63 63 11542 1 . LEU 64 64 11542 1 . PRO 65 65 11542 1 . SER 66 66 11542 1 . PRO 67 67 11542 1 . GLU 68 68 11542 1 . GLU 69 69 11542 1 . GLN 70 70 11542 1 . MET 71 71 11542 1 . LYS 72 72 11542 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 11542 _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 $Tim50_PBD . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 11542 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 11542 _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 $Tim50_PBD . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET15b . . . . . . 11542 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11542 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Tim50 sPBD' '[U-100% 13C; U-100% 15N]' . . 1 $Tim50_PBD . protein? 100 . . uM . . . . 11542 1 2 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11542 1 3 'potassium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11542 1 4 H2O . . . . . . solvent 93 . . % . . . . 11542 1 5 D2O . . . . . . solvent 7 . . % . . . . 11542 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 11542 _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' 70 . mM 11542 1 pH 6.7 . pH 11542 1 pressure 1 . atm 11542 1 temperature 298 . K 11542 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11542 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11542 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11542 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11542 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11542 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11542 2 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 11542 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'The cryo probe is equipped with to this spectrometer.' _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 11542 _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 'The cryo probe is equipped with to this spectrometer.' . . 11542 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 11542 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11542 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11542 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11542 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11542 1 5 '3D HNCANNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11542 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 11542 _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 0.00 na indirect 0.251449530 . . . . . . . . . 11542 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11542 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11542 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 11542 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11542 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11542 1 3 '3D HNCACB' 1 $sample_1 isotropic 11542 1 4 '3D HNCO' 1 $sample_1 isotropic 11542 1 5 '3D HNCANNH' 1 $sample_1 isotropic 11542 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 12 12 SER C C 13 172.249 0 . 1 . . . . 390 SER CO . 11542 1 2 . 1 1 12 12 SER CA C 13 55.95 0.016 . 1 . . . . 390 SER CA . 11542 1 3 . 1 1 12 12 SER CB C 13 61.105 0.023 . 1 . . . . 390 SER CB . 11542 1 4 . 1 1 13 13 GLY H H 1 8.311 0.002 . 1 . . . . 391 GLY NH . 11542 1 5 . 1 1 13 13 GLY C C 13 171.097 0 . 1 . . . . 391 GLY CO . 11542 1 6 . 1 1 13 13 GLY CA C 13 42.539 0.016 . 1 . . . . 391 GLY CA . 11542 1 7 . 1 1 13 13 GLY N N 15 110.496 0.052 . 1 . . . . 391 GLY N . 11542 1 8 . 1 1 14 14 LEU H H 1 7.97 0.002 . 1 . . . . 392 LEU NH . 11542 1 9 . 1 1 14 14 LEU C C 13 174.38 0 . 1 . . . . 392 LEU CO . 11542 1 10 . 1 1 14 14 LEU CA C 13 52.39 0.023 . 1 . . . . 392 LEU CA . 11542 1 11 . 1 1 14 14 LEU CB C 13 39.664 0.006 . 1 . . . . 392 LEU CB . 11542 1 12 . 1 1 14 14 LEU N N 15 121.563 0.084 . 1 . . . . 392 LEU N . 11542 1 13 . 1 1 15 15 VAL H H 1 7.999 0.001 . 1 . . . . 393 VAL NH . 11542 1 14 . 1 1 15 15 VAL CA C 13 57.145 0 . 1 . . . . 393 VAL CA . 11542 1 15 . 1 1 15 15 VAL CB C 13 29.907 0 . 1 . . . . 393 VAL CB . 11542 1 16 . 1 1 15 15 VAL N N 15 122.811 0.092 . 1 . . . . 393 VAL N . 11542 1 17 . 1 1 18 18 GLY H H 1 8.514 0.002 . 1 . . . . 396 GLY NH . 11542 1 18 . 1 1 18 18 GLY CA C 13 42.328 0 . 1 . . . . 396 GLY CA . 11542 1 19 . 1 1 18 18 GLY N N 15 110.59 0.053 . 1 . . . . 396 GLY N . 11542 1 20 . 1 1 19 19 SER C C 13 173.945 0 . 1 . . . . 397 SER CO . 11542 1 21 . 1 1 20 20 HIS H H 1 8.412 0.001 . 1 . . . . 398 HIS NH . 11542 1 22 . 1 1 20 20 HIS N N 15 117.885 0.025 . 1 . . . . 398 HIS N . 11542 1 23 . 1 1 21 21 MET H H 1 7.871 0.003 . 1 . . . . 399 MET NH . 11542 1 24 . 1 1 21 21 MET C C 13 173.512 0 . 1 . . . . 399 MET CO . 11542 1 25 . 1 1 21 21 MET CA C 13 53.289 0.038 . 1 . . . . 399 MET CA . 11542 1 26 . 1 1 21 21 MET CB C 13 30.168 0.004 . 1 . . . . 399 MET CB . 11542 1 27 . 1 1 21 21 MET N N 15 126.625 0.104 . 1 . . . . 399 MET N . 11542 1 28 . 1 1 22 22 GLU H H 1 8.37 0.001 . 1 . . . . 400 GLU NH . 11542 1 29 . 1 1 22 22 GLU C C 13 174.283 0 . 1 . . . . 400 GLU CO . 11542 1 30 . 1 1 22 22 GLU CA C 13 54.2 0.012 . 1 . . . . 400 GLU CA . 11542 1 31 . 1 1 22 22 GLU CB C 13 27.44 0.005 . 1 . . . . 400 GLU CB . 11542 1 32 . 1 1 22 22 GLU N N 15 122.101 0.151 . 1 . . . . 400 GLU N . 11542 1 33 . 1 1 23 23 GLU H H 1 8.424 0.002 . 1 . . . . 401 GLU NH . 11542 1 34 . 1 1 23 23 GLU C C 13 174.872 0 . 1 . . . . 401 GLU CO . 11542 1 35 . 1 1 23 23 GLU CA C 13 55.114 0.022 . 1 . . . . 401 GLU CA . 11542 1 36 . 1 1 23 23 GLU CB C 13 27.268 0.025 . 1 . . . . 401 GLU CB . 11542 1 37 . 1 1 23 23 GLU N N 15 121.943 0.105 . 1 . . . . 401 GLU N . 11542 1 38 . 1 1 24 24 GLY H H 1 8.36 0.002 . 1 . . . . 402 GLY NH . 11542 1 39 . 1 1 24 24 GLY C C 13 172.283 0 . 1 . . . . 402 GLY CO . 11542 1 40 . 1 1 24 24 GLY CA C 13 43.211 0.017 . 1 . . . . 402 GLY CA . 11542 1 41 . 1 1 24 24 GLY N N 15 108.834 0.081 . 1 . . . . 402 GLY N . 11542 1 42 . 1 1 25 25 GLN H H 1 8.004 0.002 . 1 . . . . 403 GLN NH . 11542 1 43 . 1 1 25 25 GLN C C 13 174.094 0 . 1 . . . . 403 GLN CO . 11542 1 44 . 1 1 25 25 GLN CA C 13 53.992 0.165 . 1 . . . . 403 GLN CA . 11542 1 45 . 1 1 25 25 GLN CB C 13 26.285 0.038 . 1 . . . . 403 GLN CB . 11542 1 46 . 1 1 25 25 GLN N N 15 120.184 0.099 . 1 . . . . 403 GLN N . 11542 1 47 . 1 1 26 26 LYS H H 1 8.193 0.004 . 1 . . . . 404 LYS NH . 11542 1 48 . 1 1 26 26 LYS C C 13 174.74 0 . 1 . . . . 404 LYS CO . 11542 1 49 . 1 1 26 26 LYS CA C 13 55.374 0.03 . 1 . . . . 404 LYS CA . 11542 1 50 . 1 1 26 26 LYS CB C 13 29.841 0.025 . 1 . . . . 404 LYS CB . 11542 1 51 . 1 1 26 26 LYS N N 15 121.152 0.13 . 1 . . . . 404 LYS N . 11542 1 52 . 1 1 27 27 ASN H H 1 8.293 0.001 . 1 . . . . 405 ASN NH . 11542 1 53 . 1 1 27 27 ASN C C 13 173.487 0 . 1 . . . . 405 ASN CO . 11542 1 54 . 1 1 27 27 ASN CA C 13 51.795 0.025 . 1 . . . . 405 ASN CA . 11542 1 55 . 1 1 27 27 ASN CB C 13 35.643 0.051 . 1 . . . . 405 ASN CB . 11542 1 56 . 1 1 27 27 ASN N N 15 118.392 0.089 . 1 . . . . 405 ASN N . 11542 1 57 . 1 1 28 28 TYR H H 1 8.082 0.003 . 1 . . . . 406 TYR NH . 11542 1 58 . 1 1 28 28 TYR C C 13 175.692 0 . 1 . . . . 406 TYR CO . 11542 1 59 . 1 1 28 28 TYR CA C 13 57.739 0.018 . 1 . . . . 406 TYR CA . 11542 1 60 . 1 1 28 28 TYR CB C 13 35.776 0 . 1 . . . . 406 TYR CB . 11542 1 61 . 1 1 28 28 TYR N N 15 121.788 0.049 . 1 . . . . 406 TYR N . 11542 1 62 . 1 1 29 29 LEU H H 1 8.027 0.005 . 1 . . . . 407 LEU NH . 11542 1 63 . 1 1 29 29 LEU C C 13 176.675 0 . 1 . . . . 407 LEU CO . 11542 1 64 . 1 1 29 29 LEU CA C 13 54.575 0.022 . 1 . . . . 407 LEU CA . 11542 1 65 . 1 1 29 29 LEU CB C 13 38.925 0.055 . 1 . . . . 407 LEU CB . 11542 1 66 . 1 1 29 29 LEU N N 15 119.996 0.095 . 1 . . . . 407 LEU N . 11542 1 67 . 1 1 30 30 MET H H 1 7.872 0.003 . 1 . . . . 408 MET NH . 11542 1 68 . 1 1 30 30 MET C C 13 175.081 0 . 1 . . . . 408 MET CO . 11542 1 69 . 1 1 30 30 MET CA C 13 54.885 0.023 . 1 . . . . 408 MET CA . 11542 1 70 . 1 1 30 30 MET CB C 13 29.509 0.131 . 1 . . . . 408 MET CB . 11542 1 71 . 1 1 30 30 MET N N 15 118.739 0.084 . 1 . . . . 408 MET N . 11542 1 72 . 1 1 31 31 PHE H H 1 7.976 0.002 . 1 . . . . 409 PHE NH . 11542 1 73 . 1 1 31 31 PHE C C 13 174.241 0 . 1 . . . . 409 PHE CO . 11542 1 74 . 1 1 31 31 PHE CA C 13 57.276 0.028 . 1 . . . . 409 PHE CA . 11542 1 75 . 1 1 31 31 PHE CB C 13 36.262 0.018 . 1 . . . . 409 PHE CB . 11542 1 76 . 1 1 31 31 PHE N N 15 120.977 0.106 . 1 . . . . 409 PHE N . 11542 1 77 . 1 1 32 32 MET H H 1 8.065 0.003 . 1 . . . . 410 MET NH . 11542 1 78 . 1 1 32 32 MET C C 13 175.365 0 . 1 . . . . 410 MET CO . 11542 1 79 . 1 1 32 32 MET CA C 13 54.235 0.106 . 1 . . . . 410 MET CA . 11542 1 80 . 1 1 32 32 MET CB C 13 29.293 0.093 . 1 . . . . 410 MET CB . 11542 1 81 . 1 1 32 32 MET N N 15 118.205 0.098 . 1 . . . . 410 MET N . 11542 1 82 . 1 1 33 33 LYS H H 1 7.849 0.003 . 1 . . . . 411 LYS NH . 11542 1 83 . 1 1 33 33 LYS C C 13 173.078 0 . 1 . . . . 411 LYS CO . 11542 1 84 . 1 1 33 33 LYS CA C 13 55.535 0 . 1 . . . . 411 LYS CA . 11542 1 85 . 1 1 33 33 LYS CB C 13 29.635 0.025 . 1 . . . . 411 LYS CB . 11542 1 86 . 1 1 33 33 LYS N N 15 120.604 0.088 . 1 . . . . 411 LYS N . 11542 1 87 . 1 1 34 34 MET H H 1 7.87 0.003 . 1 . . . . 412 MET NH . 11542 1 88 . 1 1 34 34 MET C C 13 175.469 0 . 1 . . . . 412 MET CO . 11542 1 89 . 1 1 34 34 MET CA C 13 55.436 0.051 . 1 . . . . 412 MET CA . 11542 1 90 . 1 1 34 34 MET CB C 13 29.858 0 . 1 . . . . 412 MET CB . 11542 1 91 . 1 1 34 34 MET N N 15 119.76 0.055 . 1 . . . . 412 MET N . 11542 1 92 . 1 1 35 35 ILE H H 1 7.847 0.009 . 1 . . . . 413 ILE NH . 11542 1 93 . 1 1 35 35 ILE C C 13 175.365 0 . 1 . . . . 413 ILE CO . 11542 1 94 . 1 1 35 35 ILE CA C 13 60.663 0.039 . 1 . . . . 413 ILE CA . 11542 1 95 . 1 1 35 35 ILE CB C 13 34.922 0.017 . 1 . . . . 413 ILE CB . 11542 1 96 . 1 1 35 35 ILE N N 15 120.385 0.133 . 1 . . . . 413 ILE N . 11542 1 97 . 1 1 36 36 GLU H H 1 8.03 0.002 . 1 . . . . 414 GLU NH . 11542 1 98 . 1 1 36 36 GLU C C 13 176.075 0 . 1 . . . . 414 GLU CO . 11542 1 99 . 1 1 36 36 GLU CA C 13 56.035 0.002 . 1 . . . . 414 GLU CA . 11542 1 100 . 1 1 36 36 GLU CB C 13 26.763 0.021 . 1 . . . . 414 GLU CB . 11542 1 101 . 1 1 36 36 GLU N N 15 121.566 0.1 . 1 . . . . 414 GLU N . 11542 1 102 . 1 1 37 37 GLU H H 1 8.288 0.002 . 1 . . . . 415 GLU NH . 11542 1 103 . 1 1 37 37 GLU C C 13 176.124 0 . 1 . . . . 415 GLU CO . 11542 1 104 . 1 1 37 37 GLU CA C 13 56.181 0.022 . 1 . . . . 415 GLU CA . 11542 1 105 . 1 1 37 37 GLU CB C 13 26.938 0.059 . 1 . . . . 415 GLU CB . 11542 1 106 . 1 1 37 37 GLU N N 15 120.402 0.12 . 1 . . . . 415 GLU N . 11542 1 107 . 1 1 38 38 GLU H H 1 8.09 0.001 . 1 . . . . 416 GLU NH . 11542 1 108 . 1 1 38 38 GLU C C 13 174.151 0 . 1 . . . . 416 GLU CO . 11542 1 109 . 1 1 38 38 GLU CA C 13 55.941 0.01 . 1 . . . . 416 GLU CA . 11542 1 110 . 1 1 38 38 GLU CB C 13 26.735 0 . 1 . . . . 416 GLU CB . 11542 1 111 . 1 1 38 38 GLU N N 15 120.812 0.145 . 1 . . . . 416 GLU N . 11542 1 112 . 1 1 39 39 LYS H H 1 8.038 0.004 . 1 . . . . 417 LYS NH . 11542 1 113 . 1 1 39 39 LYS C C 13 176.267 0 . 1 . . . . 417 LYS CO . 11542 1 114 . 1 1 39 39 LYS CA C 13 56.582 0.015 . 1 . . . . 417 LYS CA . 11542 1 115 . 1 1 39 39 LYS CB C 13 29.744 0.077 . 1 . . . . 417 LYS CB . 11542 1 116 . 1 1 39 39 LYS N N 15 119.426 0.154 . 1 . . . . 417 LYS N . 11542 1 117 . 1 1 40 40 GLU H H 1 7.954 0.002 . 1 . . . . 418 GLU NH . 11542 1 118 . 1 1 40 40 GLU C C 13 174.778 0 . 1 . . . . 418 GLU CO . 11542 1 119 . 1 1 40 40 GLU CA C 13 55.414 0.02 . 1 . . . . 418 GLU CA . 11542 1 120 . 1 1 40 40 GLU CB C 13 26.747 0.056 . 1 . . . . 418 GLU CB . 11542 1 121 . 1 1 40 40 GLU N N 15 120.225 0.038 . 1 . . . . 418 GLU N . 11542 1 122 . 1 1 41 41 LYS H H 1 7.773 0.003 . 1 . . . . 419 LYS NH . 11542 1 123 . 1 1 41 41 LYS C C 13 176.172 0 . 1 . . . . 419 LYS CO . 11542 1 124 . 1 1 41 41 LYS CA C 13 56.448 0.014 . 1 . . . . 419 LYS CA . 11542 1 125 . 1 1 41 41 LYS CB C 13 29.642 0.024 . 1 . . . . 419 LYS CB . 11542 1 126 . 1 1 41 41 LYS N N 15 119.686 0.106 . 1 . . . . 419 LYS N . 11542 1 127 . 1 1 42 42 ILE H H 1 7.761 0.003 . 1 . . . . 420 ILE NH . 11542 1 128 . 1 1 42 42 ILE C C 13 174.615 0 . 1 . . . . 420 ILE CO . 11542 1 129 . 1 1 42 42 ILE CA C 13 60.779 0.035 . 1 . . . . 420 ILE CA . 11542 1 130 . 1 1 42 42 ILE CB C 13 35.325 0.029 . 1 . . . . 420 ILE CB . 11542 1 131 . 1 1 42 42 ILE N N 15 119.615 0.116 . 1 . . . . 420 ILE N . 11542 1 132 . 1 1 43 43 ARG H H 1 7.92 0.003 . 1 . . . . 421 ARG NH . 11542 1 133 . 1 1 43 43 ARG C C 13 175.655 0 . 1 . . . . 421 ARG CO . 11542 1 134 . 1 1 43 43 ARG CA C 13 56.041 0.06 . 1 . . . . 421 ARG CA . 11542 1 135 . 1 1 43 43 ARG CB C 13 27.406 0.063 . 1 . . . . 421 ARG CB . 11542 1 136 . 1 1 43 43 ARG N N 15 122.62 0.036 . 1 . . . . 421 ARG N . 11542 1 137 . 1 1 44 44 ILE H H 1 8.122 0.002 . 1 . . . . 422 ILE NH . 11542 1 138 . 1 1 44 44 ILE C C 13 175.188 0 . 1 . . . . 422 ILE CO . 11542 1 139 . 1 1 44 44 ILE CA C 13 60.923 0.026 . 1 . . . . 422 ILE CA . 11542 1 140 . 1 1 44 44 ILE CB C 13 35.482 0.025 . 1 . . . . 422 ILE CB . 11542 1 141 . 1 1 44 44 ILE N N 15 119.678 0.091 . 1 . . . . 422 ILE N . 11542 1 142 . 1 1 45 45 GLN H H 1 7.944 0.002 . 1 . . . . 423 GLN NH . 11542 1 143 . 1 1 45 45 GLN C C 13 175.127 0 . 1 . . . . 423 GLN CO . 11542 1 144 . 1 1 45 45 GLN CA C 13 55.299 0.047 . 1 . . . . 423 GLN CA . 11542 1 145 . 1 1 45 45 GLN CB C 13 26.041 0.028 . 1 . . . . 423 GLN CB . 11542 1 146 . 1 1 45 45 GLN N N 15 121.014 0.065 . 1 . . . . 423 GLN N . 11542 1 147 . 1 1 46 46 GLN H H 1 8.258 0.002 . 1 . . . . 424 GLN NH . 11542 1 148 . 1 1 46 46 GLN C C 13 175.134 0 . 1 . . . . 424 GLN CO . 11542 1 149 . 1 1 46 46 GLN CA C 13 55.152 0.029 . 1 . . . . 424 GLN CA . 11542 1 150 . 1 1 46 46 GLN CB C 13 26.048 0.019 . 1 . . . . 424 GLN CB . 11542 1 151 . 1 1 46 46 GLN N N 15 119.155 0.08 . 1 . . . . 424 GLN N . 11542 1 152 . 1 1 47 47 GLU H H 1 8.207 0.002 . 1 . . . . 425 GLU NH . 11542 1 153 . 1 1 47 47 GLU C C 13 175.126 0 . 1 . . . . 425 GLU CO . 11542 1 154 . 1 1 47 47 GLU CA C 13 55.315 0.049 . 1 . . . . 425 GLU CA . 11542 1 155 . 1 1 47 47 GLU CB C 13 27.207 0.019 . 1 . . . . 425 GLU CB . 11542 1 156 . 1 1 47 47 GLU N N 15 120.467 0.108 . 1 . . . . 425 GLU N . 11542 1 157 . 1 1 48 48 GLN H H 1 8.073 0.002 . 1 . . . . 426 GLN NH . 11542 1 158 . 1 1 48 48 GLN C C 13 174.025 0 . 1 . . . . 426 GLN CO . 11542 1 159 . 1 1 48 48 GLN CA C 13 53.975 0.002 . 1 . . . . 426 GLN CA . 11542 1 160 . 1 1 48 48 GLN CB C 13 26.247 0.109 . 1 . . . . 426 GLN CB . 11542 1 161 . 1 1 48 48 GLN N N 15 118.836 0.07 . 1 . . . . 426 GLN N . 11542 1 162 . 1 1 49 49 MET H H 1 8.041 0.005 . 1 . . . . 427 MET NH . 11542 1 163 . 1 1 49 49 MET C C 13 174.382 0 . 1 . . . . 427 MET CO . 11542 1 164 . 1 1 49 49 MET CA C 13 53.441 0.023 . 1 . . . . 427 MET CA . 11542 1 165 . 1 1 49 49 MET CB C 13 29.874 0.033 . 1 . . . . 427 MET CB . 11542 1 166 . 1 1 49 49 MET N N 15 119.499 0.152 . 1 . . . . 427 MET N . 11542 1 167 . 1 1 50 50 GLY H H 1 8.164 0.002 . 1 . . . . 428 GLY NH . 11542 1 168 . 1 1 50 50 GLY C C 13 172.09 0 . 1 . . . . 428 GLY CO . 11542 1 169 . 1 1 50 50 GLY CA C 13 42.872 0.042 . 1 . . . . 428 GLY CA . 11542 1 170 . 1 1 50 50 GLY N N 15 108.938 0.051 . 1 . . . . 428 GLY N . 11542 1 171 . 1 1 51 51 GLY H H 1 8.187 0.002 . 1 . . . . 429 GLY NH . 11542 1 172 . 1 1 51 51 GLY C C 13 171.506 0 . 1 . . . . 429 GLY CO . 11542 1 173 . 1 1 51 51 GLY CA C 13 42.659 0 . 1 . . . . 429 GLY CA . 11542 1 174 . 1 1 51 51 GLY N N 15 108.433 0.057 . 1 . . . . 429 GLY N . 11542 1 175 . 1 1 52 52 GLN H H 1 8.168 0.003 . 1 . . . . 430 GLN NH . 11542 1 176 . 1 1 52 52 GLN C C 13 173.327 0 . 1 . . . . 430 GLN CO . 11542 1 177 . 1 1 52 52 GLN CA C 13 53.282 0.025 . 1 . . . . 430 GLN CA . 11542 1 178 . 1 1 52 52 GLN CB C 13 26.847 0.046 . 1 . . . . 430 GLN CB . 11542 1 179 . 1 1 52 52 GLN N N 15 119.629 0.062 . 1 . . . . 430 GLN N . 11542 1 180 . 1 1 53 53 THR H H 1 8.093 0.001 . 1 . . . . 431 THR NH . 11542 1 181 . 1 1 53 53 THR C C 13 171.364 0 . 1 . . . . 431 THR CO . 11542 1 182 . 1 1 53 53 THR CA C 13 59.259 0.02 . 1 . . . . 431 THR CA . 11542 1 183 . 1 1 53 53 THR CB C 13 67.103 0.012 . 1 . . . . 431 THR CB . 11542 1 184 . 1 1 53 53 THR N N 15 115.169 0.067 . 1 . . . . 431 THR N . 11542 1 185 . 1 1 54 54 PHE H H 1 8.181 0.001 . 1 . . . . 432 PHE NH . 11542 1 186 . 1 1 54 54 PHE C C 13 172.804 0 . 1 . . . . 432 PHE CO . 11542 1 187 . 1 1 54 54 PHE CA C 13 55.048 0.052 . 1 . . . . 432 PHE CA . 11542 1 188 . 1 1 54 54 PHE CB C 13 37.133 0.01 . 1 . . . . 432 PHE CB . 11542 1 189 . 1 1 54 54 PHE N N 15 122.588 0.13 . 1 . . . . 432 PHE N . 11542 1 190 . 1 1 55 55 THR H H 1 8.123 0.002 . 1 . . . . 433 THR NH . 11542 1 191 . 1 1 55 55 THR C C 13 171.363 0 . 1 . . . . 433 THR CO . 11542 1 192 . 1 1 55 55 THR CA C 13 58.879 0.03 . 1 . . . . 433 THR CA . 11542 1 193 . 1 1 55 55 THR CB C 13 67.556 0.023 . 1 . . . . 433 THR CB . 11542 1 194 . 1 1 55 55 THR N N 15 116.353 0.063 . 1 . . . . 433 THR N . 11542 1 195 . 1 1 56 56 LEU H H 1 8.181 0.002 . 1 . . . . 434 LEU NH . 11542 1 196 . 1 1 56 56 LEU C C 13 174.589 0 . 1 . . . . 434 LEU CO . 11542 1 197 . 1 1 56 56 LEU CA C 13 52.951 0.085 . 1 . . . . 434 LEU CA . 11542 1 198 . 1 1 56 56 LEU CB C 13 39.568 0.081 . 1 . . . . 434 LEU CB . 11542 1 199 . 1 1 56 56 LEU N N 15 124.608 0.079 . 1 . . . . 434 LEU N . 11542 1 200 . 1 1 57 57 LYS H H 1 8.144 0.001 . 1 . . . . 435 LYS NH . 11542 1 201 . 1 1 57 57 LYS C C 13 173.458 0 . 1 . . . . 435 LYS CO . 11542 1 202 . 1 1 57 57 LYS CA C 13 53.99 0.029 . 1 . . . . 435 LYS CA . 11542 1 203 . 1 1 57 57 LYS CB C 13 30.258 0.021 . 1 . . . . 435 LYS CB . 11542 1 204 . 1 1 57 57 LYS N N 15 121.742 0.146 . 1 . . . . 435 LYS N . 11542 1 205 . 1 1 58 58 ASP H H 1 8.078 0.004 . 1 . . . . 436 ASP NH . 11542 1 206 . 1 1 58 58 ASP C C 13 173.066 0 . 1 . . . . 436 ASP CO . 11542 1 207 . 1 1 58 58 ASP CA C 13 51.994 0.024 . 1 . . . . 436 ASP CA . 11542 1 208 . 1 1 58 58 ASP CB C 13 38.353 0.035 . 1 . . . . 436 ASP CB . 11542 1 209 . 1 1 58 58 ASP N N 15 120.253 0.068 . 1 . . . . 436 ASP N . 11542 1 210 . 1 1 59 59 TYR H H 1 7.872 0.002 . 1 . . . . 437 TYR NH . 11542 1 211 . 1 1 59 59 TYR C C 13 172.857 0 . 1 . . . . 437 TYR CO . 11542 1 212 . 1 1 59 59 TYR CA C 13 55.544 0.027 . 1 . . . . 437 TYR CA . 11542 1 213 . 1 1 59 59 TYR CB C 13 36.192 0.02 . 1 . . . . 437 TYR CB . 11542 1 214 . 1 1 59 59 TYR N N 15 120.194 0.073 . 1 . . . . 437 TYR N . 11542 1 215 . 1 1 60 60 VAL H H 1 7.9 0.002 . 1 . . . . 438 VAL NH . 11542 1 216 . 1 1 60 60 VAL C C 13 173.089 0 . 1 . . . . 438 VAL CO . 11542 1 217 . 1 1 60 60 VAL CA C 13 59.522 0.014 . 1 . . . . 438 VAL CA . 11542 1 218 . 1 1 60 60 VAL CB C 13 30.291 0.029 . 1 . . . . 438 VAL CB . 11542 1 219 . 1 1 60 60 VAL N N 15 122.87 0.086 . 1 . . . . 438 VAL N . 11542 1 220 . 1 1 61 61 GLU H H 1 8.316 0.001 . 1 . . . . 439 GLU NH . 11542 1 221 . 1 1 61 61 GLU C C 13 174.16 0 . 1 . . . . 439 GLU CO . 11542 1 222 . 1 1 61 61 GLU CA C 13 54.301 0.005 . 1 . . . . 439 GLU CA . 11542 1 223 . 1 1 61 61 GLU CB C 13 27.328 0.016 . 1 . . . . 439 GLU CB . 11542 1 224 . 1 1 61 61 GLU N N 15 124.284 0.165 . 1 . . . . 439 GLU N . 11542 1 225 . 1 1 62 62 GLY H H 1 8.229 0.002 . 1 . . . . 440 GLY NH . 11542 1 226 . 1 1 62 62 GLY C C 13 171.055 0 . 1 . . . . 440 GLY CO . 11542 1 227 . 1 1 62 62 GLY CA C 13 42.548 0.011 . 1 . . . . 440 GLY CA . 11542 1 228 . 1 1 62 62 GLY N N 15 109.721 0.029 . 1 . . . . 440 GLY N . 11542 1 229 . 1 1 63 63 ASN H H 1 8.175 0.002 . 1 . . . . 441 ASN NH . 11542 1 230 . 1 1 63 63 ASN C C 13 172.013 0 . 1 . . . . 441 ASN CO . 11542 1 231 . 1 1 63 63 ASN CA C 13 50.268 0.043 . 1 . . . . 441 ASN CA . 11542 1 232 . 1 1 63 63 ASN CB C 13 36.399 0.012 . 1 . . . . 441 ASN CB . 11542 1 233 . 1 1 63 63 ASN N N 15 118.455 0.063 . 1 . . . . 441 ASN N . 11542 1 234 . 1 1 64 64 LEU H H 1 8.109 0.002 . 1 . . . . 442 LEU NH . 11542 1 235 . 1 1 64 64 LEU CB C 13 39.017 0 . 1 . . . . 442 LEU CB . 11542 1 236 . 1 1 64 64 LEU N N 15 123.524 0.114 . 1 . . . . 442 LEU N . 11542 1 237 . 1 1 65 65 PRO C C 13 173.365 0 . 1 . . . . 443 PRO CO . 11542 1 238 . 1 1 65 65 PRO CA C 13 59.683 0.03 . 1 . . . . 443 PRO CA . 11542 1 239 . 1 1 65 65 PRO CB C 13 31.831 0.019 . 1 . . . . 443 PRO CB . 11542 1 240 . 1 1 66 66 SER H H 1 8.638 0.002 . 1 . . . . 444 SER NH . 11542 1 241 . 1 1 66 66 SER CA C 13 53.811 0 . 1 . . . . 444 SER CA . 11542 1 242 . 1 1 66 66 SER CB C 13 60.688 0 . 1 . . . . 444 SER CB . 11542 1 243 . 1 1 66 66 SER N N 15 117.959 0.072 . 1 . . . . 444 SER N . 11542 1 244 . 1 1 67 67 PRO C C 13 174.695 0 . 1 . . . . 445 PRO CO . 11542 1 245 . 1 1 67 67 PRO CA C 13 61.177 0.006 . 1 . . . . 445 PRO CA . 11542 1 246 . 1 1 67 67 PRO CB C 13 29.228 0.033 . 1 . . . . 445 PRO CB . 11542 1 247 . 1 1 68 68 GLU H H 1 8.405 0.001 . 1 . . . . 446 GLU NH . 11542 1 248 . 1 1 68 68 GLU C C 13 174.268 0 . 1 . . . . 446 GLU CO . 11542 1 249 . 1 1 68 68 GLU CA C 13 54.512 0.046 . 1 . . . . 446 GLU CA . 11542 1 250 . 1 1 68 68 GLU CB C 13 27.258 0.044 . 1 . . . . 446 GLU CB . 11542 1 251 . 1 1 68 68 GLU N N 15 119.809 0.086 . 1 . . . . 446 GLU N . 11542 1 252 . 1 1 69 69 GLU H H 1 8.166 0.001 . 1 . . . . 447 GLU NH . 11542 1 253 . 1 1 69 69 GLU C C 13 173.834 0 . 1 . . . . 447 GLU CO . 11542 1 254 . 1 1 69 69 GLU CA C 13 54.085 0.055 . 1 . . . . 447 GLU CA . 11542 1 255 . 1 1 69 69 GLU CB C 13 27.546 0.073 . 1 . . . . 447 GLU CB . 11542 1 256 . 1 1 69 69 GLU N N 15 121.285 0.112 . 1 . . . . 447 GLU N . 11542 1 257 . 1 1 70 70 GLN H H 1 8.158 0.002 . 1 . . . . 448 GLN NH . 11542 1 258 . 1 1 70 70 GLN C C 13 173.159 0 . 1 . . . . 448 GLN CO . 11542 1 259 . 1 1 70 70 GLN CA C 13 53.291 0.007 . 1 . . . . 448 GLN CA . 11542 1 260 . 1 1 70 70 GLN CB C 13 26.741 0.053 . 1 . . . . 448 GLN CB . 11542 1 261 . 1 1 70 70 GLN N N 15 120.609 0.055 . 1 . . . . 448 GLN N . 11542 1 262 . 1 1 71 71 MET H H 1 8.235 0.002 . 1 . . . . 449 MET NH . 11542 1 263 . 1 1 71 71 MET C C 13 172.513 0 . 1 . . . . 449 MET CO . 11542 1 264 . 1 1 71 71 MET CA C 13 53.055 0.03 . 1 . . . . 449 MET CA . 11542 1 265 . 1 1 71 71 MET CB C 13 30.022 0.103 . 1 . . . . 449 MET CB . 11542 1 266 . 1 1 71 71 MET N N 15 121.945 0.081 . 1 . . . . 449 MET N . 11542 1 267 . 1 1 72 72 LYS H H 1 7.82 0.001 . 1 . . . . 450 LYS NH . 11542 1 268 . 1 1 72 72 LYS CA C 13 55.121 0 . 1 . . . . 450 LYS CA . 11542 1 269 . 1 1 72 72 LYS CB C 13 31.015 0 . 1 . . . . 450 LYS CB . 11542 1 270 . 1 1 72 72 LYS N N 15 127.991 0.123 . 1 . . . . 450 LYS N . 11542 1 stop_ save_