data_27489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27489 _Entry.Title ; 1H, 15N, 13C Assignment of rS1-D5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-23 _Entry.Accession_date 2018-05-23 _Entry.Last_release_date 2018-05-23 _Entry.Original_release_date 2018-05-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nusrat Qureshi . S. . . 27489 2 Jasleen Bains . K. . . 27489 3 Sridhar Sreeramulu . . . . 27489 4 Harald Schwalbe . . . . 27489 5 Boris Fuertig . . . . 27489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 27489 '15N chemical shifts' 91 27489 '1H chemical shifts' 91 27489 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-11-07 2018-05-23 update BMRB 'update entry citation' 27489 1 . . 2018-08-13 2018-05-23 original author 'original release' 27489 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27490 '1H, 15N Assignment of rS1-D345' 27489 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27489 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30124944 _Citation.Full_citation . _Citation.Title ; Conformational switch in the ribosomal protein S1 guides unfolding of structured RNAs for translation initiation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 20 _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 10917 _Citation.Page_last 10929 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nusrat Qureshi . S. . . 27489 1 2 Jasleen Bains . K. . . 27489 1 3 Sridhar Sreeramulu . . . . 27489 1 4 Harald Schwalbe . . . . 27489 1 5 Boris Fuertig . . . . 27489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27489 _Assembly.ID 1 _Assembly.Name rS1-D5 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 rS1-D5 1 $rS1-D5 A . yes native yes yes . . . 27489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rS1-D5 _Entity.Sf_category entity _Entity.Sf_framecode rS1-D5 _Entity.Entry_ID 27489 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rS1-D5 _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 ; GAMAEAQAKGDKVTGKIKSI TDFGIFIGLDGGIDGLVHLS DISWNVAGEETVREFKKGDE ISAVVLAVDAERERISLGIK QMENDPFNAYVADN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 355 GLY . 27489 1 2 356 ALA . 27489 1 3 357 MET . 27489 1 4 358 ALA . 27489 1 5 359 GLU . 27489 1 6 360 ALA . 27489 1 7 361 GLN . 27489 1 8 362 ALA . 27489 1 9 363 LYS . 27489 1 10 364 GLY . 27489 1 11 365 ASP . 27489 1 12 366 LYS . 27489 1 13 367 VAL . 27489 1 14 368 THR . 27489 1 15 369 GLY . 27489 1 16 370 LYS . 27489 1 17 371 ILE . 27489 1 18 372 LYS . 27489 1 19 373 SER . 27489 1 20 374 ILE . 27489 1 21 375 THR . 27489 1 22 376 ASP . 27489 1 23 377 PHE . 27489 1 24 378 GLY . 27489 1 25 379 ILE . 27489 1 26 380 PHE . 27489 1 27 381 ILE . 27489 1 28 382 GLY . 27489 1 29 383 LEU . 27489 1 30 384 ASP . 27489 1 31 385 GLY . 27489 1 32 386 GLY . 27489 1 33 387 ILE . 27489 1 34 388 ASP . 27489 1 35 389 GLY . 27489 1 36 390 LEU . 27489 1 37 391 VAL . 27489 1 38 392 HIS . 27489 1 39 393 LEU . 27489 1 40 394 SER . 27489 1 41 395 ASP . 27489 1 42 396 ILE . 27489 1 43 397 SER . 27489 1 44 398 TRP . 27489 1 45 399 ASN . 27489 1 46 400 VAL . 27489 1 47 401 ALA . 27489 1 48 402 GLY . 27489 1 49 403 GLU . 27489 1 50 404 GLU . 27489 1 51 405 THR . 27489 1 52 406 VAL . 27489 1 53 407 ARG . 27489 1 54 408 GLU . 27489 1 55 409 PHE . 27489 1 56 410 LYS . 27489 1 57 411 LYS . 27489 1 58 412 GLY . 27489 1 59 413 ASP . 27489 1 60 414 GLU . 27489 1 61 415 ILE . 27489 1 62 416 SER . 27489 1 63 417 ALA . 27489 1 64 418 VAL . 27489 1 65 419 VAL . 27489 1 66 420 LEU . 27489 1 67 421 ALA . 27489 1 68 422 VAL . 27489 1 69 423 ASP . 27489 1 70 424 ALA . 27489 1 71 425 GLU . 27489 1 72 426 ARG . 27489 1 73 427 GLU . 27489 1 74 428 ARG . 27489 1 75 429 ILE . 27489 1 76 430 SER . 27489 1 77 431 LEU . 27489 1 78 432 GLY . 27489 1 79 433 ILE . 27489 1 80 434 LYS . 27489 1 81 435 GLN . 27489 1 82 436 MET . 27489 1 83 437 GLU . 27489 1 84 438 ASN . 27489 1 85 439 ASP . 27489 1 86 440 PRO . 27489 1 87 441 PHE . 27489 1 88 442 ASN . 27489 1 89 443 ALA . 27489 1 90 444 TYR . 27489 1 91 445 VAL . 27489 1 92 446 ALA . 27489 1 93 447 ASP . 27489 1 94 448 ASN . 27489 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27489 1 . ALA 2 2 27489 1 . MET 3 3 27489 1 . ALA 4 4 27489 1 . GLU 5 5 27489 1 . ALA 6 6 27489 1 . GLN 7 7 27489 1 . ALA 8 8 27489 1 . LYS 9 9 27489 1 . GLY 10 10 27489 1 . ASP 11 11 27489 1 . LYS 12 12 27489 1 . VAL 13 13 27489 1 . THR 14 14 27489 1 . GLY 15 15 27489 1 . LYS 16 16 27489 1 . ILE 17 17 27489 1 . LYS 18 18 27489 1 . SER 19 19 27489 1 . ILE 20 20 27489 1 . THR 21 21 27489 1 . ASP 22 22 27489 1 . PHE 23 23 27489 1 . GLY 24 24 27489 1 . ILE 25 25 27489 1 . PHE 26 26 27489 1 . ILE 27 27 27489 1 . GLY 28 28 27489 1 . LEU 29 29 27489 1 . ASP 30 30 27489 1 . GLY 31 31 27489 1 . GLY 32 32 27489 1 . ILE 33 33 27489 1 . ASP 34 34 27489 1 . GLY 35 35 27489 1 . LEU 36 36 27489 1 . VAL 37 37 27489 1 . HIS 38 38 27489 1 . LEU 39 39 27489 1 . SER 40 40 27489 1 . ASP 41 41 27489 1 . ILE 42 42 27489 1 . SER 43 43 27489 1 . TRP 44 44 27489 1 . ASN 45 45 27489 1 . VAL 46 46 27489 1 . ALA 47 47 27489 1 . GLY 48 48 27489 1 . GLU 49 49 27489 1 . GLU 50 50 27489 1 . THR 51 51 27489 1 . VAL 52 52 27489 1 . ARG 53 53 27489 1 . GLU 54 54 27489 1 . PHE 55 55 27489 1 . LYS 56 56 27489 1 . LYS 57 57 27489 1 . GLY 58 58 27489 1 . ASP 59 59 27489 1 . GLU 60 60 27489 1 . ILE 61 61 27489 1 . SER 62 62 27489 1 . ALA 63 63 27489 1 . VAL 64 64 27489 1 . VAL 65 65 27489 1 . LEU 66 66 27489 1 . ALA 67 67 27489 1 . VAL 68 68 27489 1 . ASP 69 69 27489 1 . ALA 70 70 27489 1 . GLU 71 71 27489 1 . ARG 72 72 27489 1 . GLU 73 73 27489 1 . ARG 74 74 27489 1 . ILE 75 75 27489 1 . SER 76 76 27489 1 . LEU 77 77 27489 1 . GLY 78 78 27489 1 . ILE 79 79 27489 1 . LYS 80 80 27489 1 . GLN 81 81 27489 1 . MET 82 82 27489 1 . GLU 83 83 27489 1 . ASN 84 84 27489 1 . ASP 85 85 27489 1 . PRO 86 86 27489 1 . PHE 87 87 27489 1 . ASN 88 88 27489 1 . ALA 89 89 27489 1 . TYR 90 90 27489 1 . VAL 91 91 27489 1 . ALA 92 92 27489 1 . ASP 93 93 27489 1 . ASN 94 94 27489 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 27489 _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 $rS1-D5 . 672 organism . 'Vibrio vulnificus' 'Vibrio vulnificus' . . Bacteria . Vibrio vulnificus CMCP6 . . . . . . . . . . rpsa 'universal protein knowledgebase (UniProtKB)' 27489 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 27489 _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 $rS1-D5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pKMTX . . . 27489 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27489 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rS1-D5 '[U-98% 13C; U-98% 15N]' . . 1 $rS1-D5 . . 0.35 0.1 0.6 mM . . . . 27489 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27489 1 3 KCl 'natural abundance' . . . . . . 150 . . mM . . . . 27489 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27489 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27489 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 rS1-D5 '[U-98% 15N]' . . 1 $rS1-D5 . . 0.1 . . mM . . . . 27489 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27489 2 3 KCl 'natural abundance' . . . . . . 150 . . mM . . . . 27489 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27489 2 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 27489 _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' 206 . mM 27489 1 pH 7.2 . pH 27489 1 pressure 1 . atm 27489 1 temperature 285 . K 27489 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27489 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27489 1 processing 27489 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27489 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27489 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27489 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 27489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27489 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27489 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 27489 _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 . 900 . . . 27489 1 2 spectrometer_2 Bruker Avance . 600 . . . 27489 1 3 spectrometer_3 Bruker Avance . 950 . . . 27489 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 27489 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27489 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27489 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27489 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27489 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 27489 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27489 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27489 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27489 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 27489 _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' . . . 27489 1 2 '2D 1H-15N HSQC' . . . 27489 1 3 '3D HNCO' . . . 27489 1 4 '3D HNCACB' . . . 27489 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 2 $SPARKY . . 27489 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA C C 13 178.206 0.000 . 1 . . . . . 356 A CO . 27489 1 2 . 1 1 2 2 ALA CA C 13 52.938 0.000 . 1 . . . . . 356 A CA . 27489 1 3 . 1 1 2 2 ALA CB C 13 19.328 0.000 . 1 . . . . . 356 A CB . 27489 1 4 . 1 1 3 3 MET H H 1 8.605 0.004 . 1 . . . . . 357 M HN . 27489 1 5 . 1 1 3 3 MET C C 13 176.384 0.004 . 1 . . . . . 357 M CO . 27489 1 6 . 1 1 3 3 MET CA C 13 55.858 0.000 . 1 . . . . . 357 M CA . 27489 1 7 . 1 1 3 3 MET CB C 13 32.781 0.003 . 1 . . . . . 357 M CB . 27489 1 8 . 1 1 3 3 MET N N 15 120.14 0.023 . 1 . . . . . 357 M N . 27489 1 9 . 1 1 4 4 ALA H H 1 8.452 0.006 . 1 . . . . . 358 A HN . 27489 1 10 . 1 1 4 4 ALA C C 13 178.213 0.002 . 1 . . . . . 358 A CO . 27489 1 11 . 1 1 4 4 ALA CA C 13 52.979 0.000 . 1 . . . . . 358 A CA . 27489 1 12 . 1 1 4 4 ALA CB C 13 19.059 0.001 . 1 . . . . . 358 A CB . 27489 1 13 . 1 1 4 4 ALA N N 15 125.625 0.027 . 1 . . . . . 358 A N . 27489 1 14 . 1 1 5 5 GLU H H 1 8.441 0.005 . 1 . . . . . 359 E HN . 27489 1 15 . 1 1 5 5 GLU C C 13 176.757 0.016 . 1 . . . . . 359 E CO . 27489 1 16 . 1 1 5 5 GLU CA C 13 56.896 0.000 . 1 . . . . . 359 E CA . 27489 1 17 . 1 1 5 5 GLU CB C 13 30.177 0.002 . 1 . . . . . 359 E CB . 27489 1 18 . 1 1 5 5 GLU N N 15 120.43 0.022 . 1 . . . . . 359 E N . 27489 1 19 . 1 1 6 6 ALA H H 1 8.373 0.002 . 1 . . . . . 360 A HN . 27489 1 20 . 1 1 6 6 ALA C C 13 178.143 0.009 . 1 . . . . . 360 A CO . 27489 1 21 . 1 1 6 6 ALA CA C 13 53.024 0.000 . 1 . . . . . 360 A CA . 27489 1 22 . 1 1 6 6 ALA CB C 13 19.019 0.002 . 1 . . . . . 360 A CB . 27489 1 23 . 1 1 6 6 ALA N N 15 124.863 0.041 . 1 . . . . . 360 A N . 27489 1 24 . 1 1 7 7 GLN H H 1 8.337 0.003 . 1 . . . . . 361 Q HN . 27489 1 25 . 1 1 7 7 GLN C C 13 176.065 0.009 . 1 . . . . . 361 Q CO . 27489 1 26 . 1 1 7 7 GLN CA C 13 56.015 0.000 . 1 . . . . . 361 Q CA . 27489 1 27 . 1 1 7 7 GLN CB C 13 29.464 0.001 . 1 . . . . . 361 Q CB . 27489 1 28 . 1 1 7 7 GLN N N 15 119.446 0.017 . 1 . . . . . 361 Q N . 27489 1 29 . 1 1 8 8 ALA H H 1 8.373 0.016 . 1 . . . . . 362 A HN . 27489 1 30 . 1 1 8 8 ALA C C 13 177.972 0.017 . 1 . . . . . 362 A CO . 27489 1 31 . 1 1 8 8 ALA CA C 13 52.756 0.000 . 1 . . . . . 362 A CA . 27489 1 32 . 1 1 8 8 ALA CB C 13 19.127 0.001 . 1 . . . . . 362 A CB . 27489 1 33 . 1 1 8 8 ALA N N 15 125.559 0.013 . 1 . . . . . 362 A N . 27489 1 34 . 1 1 9 9 LYS H H 1 8.39 0.001 . 1 . . . . . 363 K HN . 27489 1 35 . 1 1 9 9 LYS C C 13 177.361 0.001 . 1 . . . . . 363 K CO . 27489 1 36 . 1 1 9 9 LYS CA C 13 56.655 0.000 . 1 . . . . . 363 K CA . 27489 1 37 . 1 1 9 9 LYS CB C 13 33.088 0.000 . 1 . . . . . 363 K CB . 27489 1 38 . 1 1 9 9 LYS N N 15 120.799 0.016 . 1 . . . . . 363 K N . 27489 1 39 . 1 1 10 10 GLY H H 1 8.414 0.000 . 1 . . . . . 364 G HN . 27489 1 40 . 1 1 10 10 GLY C C 13 174.117 0.000 . 1 . . . . . 364 G CO . 27489 1 41 . 1 1 10 10 GLY CA C 13 45.343 0.003 . 1 . . . . . 364 G CA . 27489 1 42 . 1 1 10 10 GLY N N 15 109.729 0.023 . 1 . . . . . 364 G N . 27489 1 43 . 1 1 11 11 ASP H H 1 8.301 0.005 . 1 . . . . . 365 D HN . 27489 1 44 . 1 1 11 11 ASP C C 13 176.504 0.014 . 1 . . . . . 365 D CO . 27489 1 45 . 1 1 11 11 ASP CA C 13 54.473 0.000 . 1 . . . . . 365 D CA . 27489 1 46 . 1 1 11 11 ASP CB C 13 41.322 0.001 . 1 . . . . . 365 D CB . 27489 1 47 . 1 1 11 11 ASP N N 15 120.703 0.005 . 1 . . . . . 365 D N . 27489 1 48 . 1 1 12 12 LYS H H 1 8.365 0.002 . 1 . . . . . 366 K HN . 27489 1 49 . 1 1 12 12 LYS C C 13 176.802 0.000 . 1 . . . . . 366 K CO . 27489 1 50 . 1 1 12 12 LYS CA C 13 56.524 0.000 . 1 . . . . . 366 K CA . 27489 1 51 . 1 1 12 12 LYS CB C 13 32.897 0.002 . 1 . . . . . 366 K CB . 27489 1 52 . 1 1 12 12 LYS N N 15 121.496 0.016 . 1 . . . . . 366 K N . 27489 1 53 . 1 1 13 13 VAL H H 1 8.312 0.000 . 1 . . . . . 367 V HN . 27489 1 54 . 1 1 13 13 VAL C C 13 176.69 0.061 . 1 . . . . . 367 V CO . 27489 1 55 . 1 1 13 13 VAL CA C 13 62.643 0.000 . 1 . . . . . 367 V CA . 27489 1 56 . 1 1 13 13 VAL CB C 13 32.686 0.004 . 1 . . . . . 367 V CB . 27489 1 57 . 1 1 13 13 VAL N N 15 121.734 0.032 . 1 . . . . . 367 V N . 27489 1 58 . 1 1 14 14 THR H H 1 8.371 0.000 . 1 . . . . . 368 T HN . 27489 1 59 . 1 1 14 14 THR C C 13 175.201 0.022 . 1 . . . . . 368 T CO . 27489 1 60 . 1 1 14 14 THR CA C 13 62.202 0.000 . 1 . . . . . 368 T CA . 27489 1 61 . 1 1 14 14 THR CB C 13 69.997 0.001 . 1 . . . . . 368 T CB . 27489 1 62 . 1 1 14 14 THR N N 15 117.925 0.026 . 1 . . . . . 368 T N . 27489 1 63 . 1 1 15 15 GLY H H 1 8.454 0.013 . 1 . . . . . 369 G HN . 27489 1 64 . 1 1 15 15 GLY C C 13 173.88 0.000 . 1 . . . . . 369 G CO . 27489 1 65 . 1 1 15 15 GLY CA C 13 45.308 0.002 . 1 . . . . . 369 G CA . 27489 1 66 . 1 1 15 15 GLY N N 15 111.423 0.029 . 1 . . . . . 369 G N . 27489 1 67 . 1 1 16 16 LYS H H 1 8.221 0.000 . 1 . . . . . 370 K HN . 27489 1 68 . 1 1 16 16 LYS C C 13 176.677 0.000 . 1 . . . . . 370 K CO . 27489 1 69 . 1 1 16 16 LYS CA C 13 56.365 0.000 . 1 . . . . . 370 K CA . 27489 1 70 . 1 1 16 16 LYS CB C 13 33.192 0.002 . 1 . . . . . 370 K CB . 27489 1 71 . 1 1 16 16 LYS N N 15 121.189 0.026 . 1 . . . . . 370 K N . 27489 1 72 . 1 1 17 17 ILE H H 1 8.305 0.000 . 1 . . . . . 371 I HN . 27489 1 73 . 1 1 17 17 ILE C C 13 176.3 0.000 . 1 . . . . . 371 I CO . 27489 1 74 . 1 1 17 17 ILE CA C 13 60.953 0.000 . 1 . . . . . 371 I CA . 27489 1 75 . 1 1 17 17 ILE CB C 13 38.595 0.001 . 1 . . . . . 371 I CB . 27489 1 76 . 1 1 17 17 ILE N N 15 123.01 0.019 . 1 . . . . . 371 I N . 27489 1 77 . 1 1 18 18 LYS H H 1 8.557 0.000 . 1 . . . . . 372 K HN . 27489 1 78 . 1 1 18 18 LYS C C 13 176.372 0.000 . 1 . . . . . 372 K CO . 27489 1 79 . 1 1 18 18 LYS CA C 13 56.498 0.000 . 1 . . . . . 372 K CA . 27489 1 80 . 1 1 18 18 LYS CB C 13 33.12 0.002 . 1 . . . . . 372 K CB . 27489 1 81 . 1 1 18 18 LYS N N 15 126.741 0.047 . 1 . . . . . 372 K N . 27489 1 82 . 1 1 19 19 SER H H 1 8.498 0.000 . 1 . . . . . 373 S HN . 27489 1 83 . 1 1 19 19 SER C C 13 174.697 0.000 . 1 . . . . . 373 S CO . 27489 1 84 . 1 1 19 19 SER N N 15 118.07 0.013 . 1 . . . . . 373 S N . 27489 1 85 . 1 1 20 20 ILE H H 1 8.394 0.000 . 1 . . . . . 374 I HN . 27489 1 86 . 1 1 20 20 ILE C C 13 176.602 0.004 . 1 . . . . . 374 I CO . 27489 1 87 . 1 1 20 20 ILE N N 15 122.903 0.034 . 1 . . . . . 374 I N . 27489 1 88 . 1 1 21 21 THR H H 1 8.177 0.000 . 1 . . . . . 375 T HN . 27489 1 89 . 1 1 21 21 THR C C 13 174.296 0.000 . 1 . . . . . 375 T CO . 27489 1 90 . 1 1 21 21 THR N N 15 116.822 0.038 . 1 . . . . . 375 T N . 27489 1 91 . 1 1 22 22 ASP H H 1 8.184 0.000 . 1 . . . . . 376 D HN . 27489 1 92 . 1 1 22 22 ASP C C 13 175.998 0.000 . 1 . . . . . 376 D CO . 27489 1 93 . 1 1 22 22 ASP N N 15 122.699 0.011 . 1 . . . . . 376 D N . 27489 1 94 . 1 1 23 23 PHE H H 1 8.254 0.000 . 1 . . . . . 377 F HN . 27489 1 95 . 1 1 23 23 PHE C C 13 176.395 0.000 . 1 . . . . . 377 F CO . 27489 1 96 . 1 1 23 23 PHE N N 15 120.789 0.028 . 1 . . . . . 377 F N . 27489 1 97 . 1 1 24 24 GLY H H 1 8.382 0.000 . 1 . . . . . 378 G HN . 27489 1 98 . 1 1 24 24 GLY C C 13 173.906 0.001 . 1 . . . . . 378 G CO . 27489 1 99 . 1 1 24 24 GLY N N 15 109.903 0.029 . 1 . . . . . 378 G N . 27489 1 100 . 1 1 25 25 ILE H H 1 7.771 0.000 . 1 . . . . . 379 I HN . 27489 1 101 . 1 1 25 25 ILE C C 13 175.851 0.000 . 1 . . . . . 379 I CO . 27489 1 102 . 1 1 25 25 ILE N N 15 119.392 0.023 . 1 . . . . . 379 I N . 27489 1 103 . 1 1 26 26 PHE H H 1 8.428 0.000 . 1 . . . . . 380 F HN . 27489 1 104 . 1 1 26 26 PHE C C 13 175.442 0.000 . 1 . . . . . 380 F CO . 27489 1 105 . 1 1 26 26 PHE N N 15 124.537 0.018 . 1 . . . . . 380 F N . 27489 1 106 . 1 1 27 27 ILE H H 1 8.103 0.000 . 1 . . . . . 381 I HN . 27489 1 107 . 1 1 27 27 ILE C C 13 176.216 0.001 . 1 . . . . . 381 I CO . 27489 1 108 . 1 1 27 27 ILE N N 15 123.475 0.030 . 1 . . . . . 381 I N . 27489 1 109 . 1 1 28 28 GLY H H 1 8.124 0.000 . 1 . . . . . 382 G HN . 27489 1 110 . 1 1 28 28 GLY C C 13 174.207 0.001 . 1 . . . . . 382 G CO . 27489 1 111 . 1 1 28 28 GLY N N 15 112.231 0.031 . 1 . . . . . 382 G N . 27489 1 112 . 1 1 29 29 LEU H H 1 8.284 0.000 . 1 . . . . . 383 L HN . 27489 1 113 . 1 1 29 29 LEU C C 13 177.513 0.003 . 1 . . . . . 383 L CO . 27489 1 114 . 1 1 29 29 LEU N N 15 121.839 0.022 . 1 . . . . . 383 L N . 27489 1 115 . 1 1 30 30 ASP H H 1 8.495 0.000 . 1 . . . . . 384 D HN . 27489 1 116 . 1 1 30 30 ASP C C 13 176.77 0.000 . 1 . . . . . 384 D CO . 27489 1 117 . 1 1 30 30 ASP CA C 13 54.447 0.000 . 1 . . . . . 384 D CA . 27489 1 118 . 1 1 30 30 ASP CB C 13 41.17 0.001 . 1 . . . . . 384 D CB . 27489 1 119 . 1 1 30 30 ASP N N 15 120.634 0.024 . 1 . . . . . 384 D N . 27489 1 120 . 1 1 31 31 GLY H H 1 8.385 0.000 . 1 . . . . . 385 G HN . 27489 1 121 . 1 1 31 31 GLY C C 13 174.85 0.000 . 1 . . . . . 385 G CO . 27489 1 122 . 1 1 31 31 GLY N N 15 109.616 0.026 . 1 . . . . . 385 G N . 27489 1 123 . 1 1 32 32 GLY H H 1 8.335 0.089 . 1 . . . . . 386 G HN . 27489 1 124 . 1 1 32 32 GLY C C 13 174.435 0.000 . 1 . . . . . 386 G CO . 27489 1 125 . 1 1 32 32 GLY CA C 13 45.279 0.003 . 1 . . . . . 386 G CA . 27489 1 126 . 1 1 32 32 GLY N N 15 108.849 0.020 . 1 . . . . . 386 G N . 27489 1 127 . 1 1 33 33 ILE H H 1 8.152 0.000 . 1 . . . . . 387 I HN . 27489 1 128 . 1 1 33 33 ILE C C 13 176.374 0.000 . 1 . . . . . 387 I CO . 27489 1 129 . 1 1 33 33 ILE CA C 13 61.555 0.000 . 1 . . . . . 387 I CA . 27489 1 130 . 1 1 33 33 ILE CB C 13 38.745 0.002 . 1 . . . . . 387 I CB . 27489 1 131 . 1 1 33 33 ILE N N 15 119.808 0.026 . 1 . . . . . 387 I N . 27489 1 132 . 1 1 34 34 ASP H H 1 8.502 0.000 . 1 . . . . . 388 D HN . 27489 1 133 . 1 1 34 34 ASP C C 13 176.811 0.001 . 1 . . . . . 388 D CO . 27489 1 134 . 1 1 34 34 ASP N N 15 123.639 0.035 . 1 . . . . . 388 D N . 27489 1 135 . 1 1 35 35 GLY H H 1 8.292 0.000 . 1 . . . . . 389 G HN . 27489 1 136 . 1 1 35 35 GLY C C 13 174.181 0.002 . 1 . . . . . 389 G CO . 27489 1 137 . 1 1 35 35 GLY N N 15 109.199 0.028 . 1 . . . . . 389 G N . 27489 1 138 . 1 1 36 36 LEU H H 1 8.066 0.001 . 1 . . . . . 390 L HN . 27489 1 139 . 1 1 36 36 LEU N N 15 121.332 0.023 . 1 . . . . . 390 L N . 27489 1 140 . 1 1 37 37 VAL H H 1 8.096 0.000 . 1 . . . . . 391 V HN . 27489 1 141 . 1 1 37 37 VAL N N 15 120.943 0.000 . 1 . . . . . 391 V N . 27489 1 142 . 1 1 38 38 HIS H H 1 8.538 0.000 . 1 . . . . . 392 H HN . 27489 1 143 . 1 1 38 38 HIS C C 13 175.239 0.000 . 1 . . . . . 392 H CO . 27489 1 144 . 1 1 38 38 HIS N N 15 123.527 0.000 . 1 . . . . . 392 H N . 27489 1 145 . 1 1 39 39 LEU H H 1 8.321 0.000 . 1 . . . . . 393 L HN . 27489 1 146 . 1 1 39 39 LEU C C 13 177.425 0.000 . 1 . . . . . 393 L CO . 27489 1 147 . 1 1 39 39 LEU N N 15 124.288 0.001 . 1 . . . . . 393 L N . 27489 1 148 . 1 1 40 40 SER H H 1 8.363 0.000 . 1 . . . . . 394 S HN . 27489 1 149 . 1 1 40 40 SER C C 13 174.232 0.001 . 1 . . . . . 394 S CO . 27489 1 150 . 1 1 40 40 SER N N 15 115.8 0.028 . 1 . . . . . 394 S N . 27489 1 151 . 1 1 41 41 ASP H H 1 8.304 0.000 . 1 . . . . . 395 D HN . 27489 1 152 . 1 1 41 41 ASP C C 13 176.345 0.002 . 1 . . . . . 395 D CO . 27489 1 153 . 1 1 41 41 ASP N N 15 122.266 0.040 . 1 . . . . . 395 D N . 27489 1 154 . 1 1 42 42 ILE H H 1 8.036 0.000 . 1 . . . . . 396 I HN . 27489 1 155 . 1 1 42 42 ILE C C 13 176.322 0.002 . 1 . . . . . 396 I CO . 27489 1 156 . 1 1 42 42 ILE N N 15 120.444 0.023 . 1 . . . . . 396 I N . 27489 1 157 . 1 1 43 43 SER H H 1 8.312 0.000 . 1 . . . . . 397 S HN . 27489 1 158 . 1 1 43 43 SER C C 13 174.202 0.000 . 1 . . . . . 397 S CO . 27489 1 159 . 1 1 43 43 SER CB C 13 63.846 0.002 . 1 . . . . . 397 S CB . 27489 1 160 . 1 1 43 43 SER N N 15 119.358 0.030 . 1 . . . . . 397 S N . 27489 1 161 . 1 1 44 44 TRP H H 1 8.081 0.000 . 1 . . . . . 398 W HN . 27489 1 162 . 1 1 44 44 TRP CA C 13 57.073 0.000 . 1 . . . . . 398 W CA . 27489 1 163 . 1 1 44 44 TRP CB C 13 29.78 0.002 . 1 . . . . . 398 W CB . 27489 1 164 . 1 1 44 44 TRP N N 15 123.078 0.038 . 1 . . . . . 398 W N . 27489 1 165 . 1 1 45 45 ASN H H 1 8.223 0.000 . 1 . . . . . 399 N HN . 27489 1 166 . 1 1 45 45 ASN C C 13 175.043 0.000 . 1 . . . . . 399 N CO . 27489 1 167 . 1 1 45 45 ASN CA C 13 53.151 0.000 . 1 . . . . . 399 N CA . 27489 1 168 . 1 1 45 45 ASN CB C 13 38.919 0.004 . 1 . . . . . 399 N CB . 27489 1 169 . 1 1 45 45 ASN N N 15 120.625 0.011 . 1 . . . . . 399 N N . 27489 1 170 . 1 1 46 46 VAL H H 1 8.085 0.017 . 1 . . . . . 400 V HN . 27489 1 171 . 1 1 46 46 VAL C C 13 176.011 0.034 . 1 . . . . . 400 V CO . 27489 1 172 . 1 1 46 46 VAL CA C 13 62.45 0.000 . 1 . . . . . 400 V CA . 27489 1 173 . 1 1 46 46 VAL CB C 13 32.654 0.002 . 1 . . . . . 400 V CB . 27489 1 174 . 1 1 46 46 VAL N N 15 120.875 0.025 . 1 . . . . . 400 V N . 27489 1 175 . 1 1 47 47 ALA H H 1 8.424 0.008 . 1 . . . . . 401 A HN . 27489 1 176 . 1 1 47 47 ALA C C 13 178.24 0.021 . 1 . . . . . 401 A CO . 27489 1 177 . 1 1 47 47 ALA CA C 13 52.808 0.000 . 1 . . . . . 401 A CA . 27489 1 178 . 1 1 47 47 ALA CB C 13 19.053 0.002 . 1 . . . . . 401 A CB . 27489 1 179 . 1 1 47 47 ALA N N 15 127.393 0.023 . 1 . . . . . 401 A N . 27489 1 180 . 1 1 48 48 GLY H H 1 8.374 0.046 . 1 . . . . . 402 G HN . 27489 1 181 . 1 1 48 48 GLY C C 13 174.3 0.000 . 1 . . . . . 402 G CO . 27489 1 182 . 1 1 48 48 GLY CA C 13 45.369 0.002 . 1 . . . . . 402 G CA . 27489 1 183 . 1 1 48 48 GLY N N 15 108.759 0.026 . 1 . . . . . 402 G N . 27489 1 184 . 1 1 49 49 GLU H H 1 8.335 0.000 . 1 . . . . . 403 E HN . 27489 1 185 . 1 1 49 49 GLU C C 13 176.727 0.000 . 1 . . . . . 403 E CO . 27489 1 186 . 1 1 49 49 GLU CA C 13 56.554 0.000 . 1 . . . . . 403 E CA . 27489 1 187 . 1 1 49 49 GLU CB C 13 30.37 0.004 . 1 . . . . . 403 E CB . 27489 1 188 . 1 1 49 49 GLU N N 15 120.672 0.022 . 1 . . . . . 403 E N . 27489 1 189 . 1 1 50 50 GLU H H 1 8.691 0.064 . 1 . . . . . 404 E HN . 27489 1 190 . 1 1 50 50 GLU C C 13 176.784 0.056 . 1 . . . . . 404 E CO . 27489 1 191 . 1 1 50 50 GLU CA C 13 56.877 0.000 . 1 . . . . . 404 E CA . 27489 1 192 . 1 1 50 50 GLU CB C 13 30.167 0.003 . 1 . . . . . 404 E CB . 27489 1 193 . 1 1 50 50 GLU N N 15 122.127 0.022 . 1 . . . . . 404 E N . 27489 1 194 . 1 1 51 51 THR H H 1 8.273 0.000 . 1 . . . . . 405 T HN . 27489 1 195 . 1 1 51 51 THR C C 13 174.514 0.019 . 1 . . . . . 405 T CO . 27489 1 196 . 1 1 51 51 THR CA C 13 62.269 0.000 . 1 . . . . . 405 T CA . 27489 1 197 . 1 1 51 51 THR CB C 13 69.94 0.002 . 1 . . . . . 405 T CB . 27489 1 198 . 1 1 51 51 THR N N 15 116.613 0.043 . 1 . . . . . 405 T N . 27489 1 199 . 1 1 52 52 VAL H H 1 8.286 0.000 . 1 . . . . . 406 V HN . 27489 1 200 . 1 1 52 52 VAL C C 13 176.022 0.000 . 1 . . . . . 406 V CO . 27489 1 201 . 1 1 52 52 VAL CA C 13 62.525 0.000 . 1 . . . . . 406 V CA . 27489 1 202 . 1 1 52 52 VAL CB C 13 32.592 0.003 . 1 . . . . . 406 V CB . 27489 1 203 . 1 1 52 52 VAL N N 15 123.761 0.046 . 1 . . . . . 406 V N . 27489 1 204 . 1 1 53 53 ARG H H 1 8.456 0.001 . 1 . . . . . 407 R HN . 27489 1 205 . 1 1 53 53 ARG N N 15 125.702 0.008 . 1 . . . . . 407 R N . 27489 1 206 . 1 1 54 54 GLU H H 1 8.416 0.000 . 1 . . . . . 408 E HN . 27489 1 207 . 1 1 54 54 GLU C C 13 175.856 0.061 . 1 . . . . . 408 E CO . 27489 1 208 . 1 1 54 54 GLU CA C 13 56.281 0.000 . 1 . . . . . 408 E CA . 27489 1 209 . 1 1 54 54 GLU CB C 13 30.661 0.002 . 1 . . . . . 408 E CB . 27489 1 210 . 1 1 54 54 GLU N N 15 122.498 0.011 . 1 . . . . . 408 E N . 27489 1 211 . 1 1 55 55 PHE H H 1 8.43 0.075 . 1 . . . . . 409 F HN . 27489 1 212 . 1 1 55 55 PHE C C 13 175.366 0.003 . 1 . . . . . 409 F CO . 27489 1 213 . 1 1 55 55 PHE CA C 13 57.678 0.000 . 1 . . . . . 409 F CA . 27489 1 214 . 1 1 55 55 PHE CB C 13 39.784 0.004 . 1 . . . . . 409 F CB . 27489 1 215 . 1 1 55 55 PHE N N 15 122.58 0.025 . 1 . . . . . 409 F N . 27489 1 216 . 1 1 56 56 LYS H H 1 8.367 0.014 . 1 . . . . . 410 K HN . 27489 1 217 . 1 1 56 56 LYS C C 13 175.927 0.017 . 1 . . . . . 410 K CO . 27489 1 218 . 1 1 56 56 LYS CA C 13 55.787 0.000 . 1 . . . . . 410 K CA . 27489 1 219 . 1 1 56 56 LYS CB C 13 33.379 0.004 . 1 . . . . . 410 K CB . 27489 1 220 . 1 1 56 56 LYS N N 15 124.543 0.045 . 1 . . . . . 410 K N . 27489 1 221 . 1 1 57 57 LYS H H 1 8.531 0.008 . 1 . . . . . 411 K HN . 27489 1 222 . 1 1 57 57 LYS C C 13 177.314 0.052 . 1 . . . . . 411 K CO . 27489 1 223 . 1 1 57 57 LYS CA C 13 56.94 0.000 . 1 . . . . . 411 K CA . 27489 1 224 . 1 1 57 57 LYS CB C 13 32.975 0.001 . 1 . . . . . 411 K CB . 27489 1 225 . 1 1 57 57 LYS N N 15 123.867 0.014 . 1 . . . . . 411 K N . 27489 1 226 . 1 1 58 58 GLY H H 1 8.691 0.000 . 1 . . . . . 412 G HN . 27489 1 227 . 1 1 58 58 GLY C C 13 173.953 0.000 . 1 . . . . . 412 G CO . 27489 1 228 . 1 1 58 58 GLY CA C 13 45.362 0.003 . 1 . . . . . 412 G CA . 27489 1 229 . 1 1 58 58 GLY N N 15 111.437 0.045 . 1 . . . . . 412 G N . 27489 1 230 . 1 1 59 59 ASP H H 1 8.295 0.000 . 1 . . . . . 413 D HN . 27489 1 231 . 1 1 59 59 ASP C C 13 176.454 0.000 . 1 . . . . . 413 D CO . 27489 1 232 . 1 1 59 59 ASP CA C 13 54.477 0.000 . 1 . . . . . 413 D CA . 27489 1 233 . 1 1 59 59 ASP CB C 13 41.178 0.002 . 1 . . . . . 413 D CB . 27489 1 234 . 1 1 59 59 ASP N N 15 120.663 0.020 . 1 . . . . . 413 D N . 27489 1 235 . 1 1 60 60 GLU H H 1 8.592 0.007 . 1 . . . . . 414 E HN . 27489 1 236 . 1 1 60 60 GLU C C 13 176.673 0.001 . 1 . . . . . 414 E CO . 27489 1 237 . 1 1 60 60 GLU CA C 13 56.927 0.000 . 1 . . . . . 414 E CA . 27489 1 238 . 1 1 60 60 GLU CB C 13 30.039 0.001 . 1 . . . . . 414 E CB . 27489 1 239 . 1 1 60 60 GLU N N 15 121.19 0.029 . 1 . . . . . 414 E N . 27489 1 240 . 1 1 61 61 ILE H H 1 8.277 0.005 . 1 . . . . . 415 I HN . 27489 1 241 . 1 1 61 61 ILE C C 13 176.466 0.022 . 1 . . . . . 415 I CO . 27489 1 242 . 1 1 61 61 ILE CA C 13 61.242 0.000 . 1 . . . . . 415 I CA . 27489 1 243 . 1 1 61 61 ILE CB C 13 38.619 0.003 . 1 . . . . . 415 I CB . 27489 1 244 . 1 1 61 61 ILE N N 15 122.379 0.032 . 1 . . . . . 415 I N . 27489 1 245 . 1 1 62 62 SER H H 1 8.427 0.013 . 1 . . . . . 416 S HN . 27489 1 246 . 1 1 62 62 SER C C 13 174.312 0.026 . 1 . . . . . 416 S CO . 27489 1 247 . 1 1 62 62 SER CA C 13 58.398 0.000 . 1 . . . . . 416 S CA . 27489 1 248 . 1 1 62 62 SER CB C 13 63.82 0.003 . 1 . . . . . 416 S CB . 27489 1 249 . 1 1 62 62 SER N N 15 120.226 0.035 . 1 . . . . . 416 S N . 27489 1 250 . 1 1 63 63 ALA H H 1 8.424 0.002 . 1 . . . . . 417 A HN . 27489 1 251 . 1 1 63 63 ALA C C 13 177.922 0.006 . 1 . . . . . 417 A CO . 27489 1 252 . 1 1 63 63 ALA CA C 13 52.843 0.000 . 1 . . . . . 417 A CA . 27489 1 253 . 1 1 63 63 ALA CB C 13 19.213 0.002 . 1 . . . . . 417 A CB . 27489 1 254 . 1 1 63 63 ALA N N 15 126.571 0.033 . 1 . . . . . 417 A N . 27489 1 255 . 1 1 64 64 VAL H H 1 8.13 0.000 . 1 . . . . . 418 V HN . 27489 1 256 . 1 1 64 64 VAL C C 13 176.28 0.000 . 1 . . . . . 418 V CO . 27489 1 257 . 1 1 64 64 VAL CA C 13 62.821 0.000 . 1 . . . . . 418 V CA . 27489 1 258 . 1 1 64 64 VAL CB C 13 32.674 0.003 . 1 . . . . . 418 V CB . 27489 1 259 . 1 1 64 64 VAL N N 15 120.16 0.027 . 1 . . . . . 418 V N . 27489 1 260 . 1 1 65 65 VAL H H 1 8.265 0.054 . 1 . . . . . 419 V HN . 27489 1 261 . 1 1 65 65 VAL C C 13 176.302 0.006 . 1 . . . . . 419 V CO . 27489 1 262 . 1 1 65 65 VAL CA C 13 62.629 0.000 . 1 . . . . . 419 V CA . 27489 1 263 . 1 1 65 65 VAL CB C 13 32.655 0.004 . 1 . . . . . 419 V CB . 27489 1 264 . 1 1 65 65 VAL N N 15 125.61 0.041 . 1 . . . . . 419 V N . 27489 1 265 . 1 1 66 66 LEU H H 1 8.469 0.000 . 1 . . . . . 420 L HN . 27489 1 266 . 1 1 66 66 LEU CA C 13 55.13 0.000 . 1 . . . . . 420 L CA . 27489 1 267 . 1 1 66 66 LEU CB C 13 42.486 0.001 . 1 . . . . . 420 L CB . 27489 1 268 . 1 1 66 66 LEU N N 15 126.746 0.034 . 1 . . . . . 420 L N . 27489 1 269 . 1 1 67 67 ALA H H 1 8.359 0.000 . 1 . . . . . 421 A HN . 27489 1 270 . 1 1 67 67 ALA C C 13 178.404 0.000 . 1 . . . . . 421 A CO . 27489 1 271 . 1 1 67 67 ALA CA C 13 52.971 0.000 . 1 . . . . . 421 A CA . 27489 1 272 . 1 1 67 67 ALA CB C 13 18.975 0.000 . 1 . . . . . 421 A CB . 27489 1 273 . 1 1 67 67 ALA N N 15 125.503 0.000 . 1 . . . . . 421 A N . 27489 1 274 . 1 1 68 68 VAL H H 1 8.229 0.013 . 1 . . . . . 422 V HN . 27489 1 275 . 1 1 68 68 VAL C C 13 176.633 0.002 . 1 . . . . . 422 V CO . 27489 1 276 . 1 1 68 68 VAL CA C 13 63.08 0.000 . 1 . . . . . 422 V CA . 27489 1 277 . 1 1 68 68 VAL CB C 13 32.604 0.002 . 1 . . . . . 422 V CB . 27489 1 278 . 1 1 68 68 VAL N N 15 119.524 0.026 . 1 . . . . . 422 V N . 27489 1 279 . 1 1 69 69 ASP H H 1 8.363 0.012 . 1 . . . . . 423 D HN . 27489 1 280 . 1 1 69 69 ASP C C 13 176.792 0.008 . 1 . . . . . 423 D CO . 27489 1 281 . 1 1 69 69 ASP CA C 13 54.982 0.000 . 1 . . . . . 423 D CA . 27489 1 282 . 1 1 69 69 ASP CB C 13 41 0.006 . 1 . . . . . 423 D CB . 27489 1 283 . 1 1 69 69 ASP N N 15 123.611 0.026 . 1 . . . . . 423 D N . 27489 1 284 . 1 1 70 70 ALA H H 1 8.31 0.051 . 1 . . . . . 424 A HN . 27489 1 285 . 1 1 70 70 ALA C C 13 179.228 0.000 . 1 . . . . . 424 A CO . 27489 1 286 . 1 1 70 70 ALA CA C 13 53.979 0.000 . 1 . . . . . 424 A CA . 27489 1 287 . 1 1 70 70 ALA CB C 13 18.927 0.002 . 1 . . . . . 424 A CB . 27489 1 288 . 1 1 70 70 ALA N N 15 124.677 0.028 . 1 . . . . . 424 A N . 27489 1 289 . 1 1 71 71 GLU H H 1 8.319 0.000 . 1 . . . . . 425 E HN . 27489 1 290 . 1 1 71 71 GLU C C 13 177.5 0.000 . 1 . . . . . 425 E CO . 27489 1 291 . 1 1 71 71 GLU CA C 13 57.674 0.000 . 1 . . . . . 425 E CA . 27489 1 292 . 1 1 71 71 GLU CB C 13 29.549 0.007 . 1 . . . . . 425 E CB . 27489 1 293 . 1 1 71 71 GLU N N 15 119.362 0.025 . 1 . . . . . 425 E N . 27489 1 294 . 1 1 72 72 ARG H H 1 8.082 0.000 . 1 . . . . . 426 R HN . 27489 1 295 . 1 1 72 72 ARG C C 13 177.9 0.000 . 1 . . . . . 426 R CO . 27489 1 296 . 1 1 72 72 ARG CA C 13 57.718 0.000 . 1 . . . . . 426 R CA . 27489 1 297 . 1 1 72 72 ARG CB C 13 30.408 0.007 . 1 . . . . . 426 R CB . 27489 1 298 . 1 1 72 72 ARG N N 15 120.692 0.029 . 1 . . . . . 426 R N . 27489 1 299 . 1 1 73 73 GLU H H 1 8.293 0.000 . 1 . . . . . 427 E HN . 27489 1 300 . 1 1 73 73 GLU C C 13 177.296 0.028 . 1 . . . . . 427 E CO . 27489 1 301 . 1 1 73 73 GLU CA C 13 57.719 0.000 . 1 . . . . . 427 E CA . 27489 1 302 . 1 1 73 73 GLU CB C 13 29.917 0.006 . 1 . . . . . 427 E CB . 27489 1 303 . 1 1 73 73 GLU N N 15 120.523 0.036 . 1 . . . . . 427 E N . 27489 1 304 . 1 1 74 74 ARG H H 1 8.179 0.002 . 1 . . . . . 428 R HN . 27489 1 305 . 1 1 74 74 ARG C C 13 177.723 0.024 . 1 . . . . . 428 R CO . 27489 1 306 . 1 1 74 74 ARG CA C 13 57.674 0.000 . 1 . . . . . 428 R CA . 27489 1 307 . 1 1 74 74 ARG CB C 13 30.48 0.007 . 1 . . . . . 428 R CB . 27489 1 308 . 1 1 74 74 ARG N N 15 121.499 0.022 . 1 . . . . . 428 R N . 27489 1 309 . 1 1 75 75 ILE H H 1 8.202 0.010 . 1 . . . . . 429 I HN . 27489 1 310 . 1 1 75 75 ILE C C 13 177.514 0.070 . 1 . . . . . 429 I CO . 27489 1 311 . 1 1 75 75 ILE CA C 13 62.296 0.000 . 1 . . . . . 429 I CA . 27489 1 312 . 1 1 75 75 ILE CB C 13 38.578 0.001 . 1 . . . . . 429 I CB . 27489 1 313 . 1 1 75 75 ILE N N 15 121.242 0.023 . 1 . . . . . 429 I N . 27489 1 314 . 1 1 76 76 SER H H 1 8.352 0.009 . 1 . . . . . 430 S HN . 27489 1 315 . 1 1 76 76 SER C C 13 175.238 0.012 . 1 . . . . . 430 S CO . 27489 1 316 . 1 1 76 76 SER CA C 13 59.288 0.000 . 1 . . . . . 430 S CA . 27489 1 317 . 1 1 76 76 SER CB C 13 63.606 0.004 . 1 . . . . . 430 S CB . 27489 1 318 . 1 1 76 76 SER N N 15 118.868 0.029 . 1 . . . . . 430 S N . 27489 1 319 . 1 1 77 77 LEU H H 1 8.279 0.005 . 1 . . . . . 431 L HN . 27489 1 320 . 1 1 77 77 LEU C C 13 178.265 0.005 . 1 . . . . . 431 L CO . 27489 1 321 . 1 1 77 77 LEU CA C 13 55.883 0.000 . 1 . . . . . 431 L CA . 27489 1 322 . 1 1 77 77 LEU CB C 13 42.381 0.005 . 1 . . . . . 431 L CB . 27489 1 323 . 1 1 77 77 LEU N N 15 123.743 0.028 . 1 . . . . . 431 L N . 27489 1 324 . 1 1 78 78 GLY H H 1 8.253 0.001 . 1 . . . . . 432 G HN . 27489 1 325 . 1 1 78 78 GLY C C 13 174.491 0.000 . 1 . . . . . 432 G CO . 27489 1 326 . 1 1 78 78 GLY CA C 13 45.666 0.010 . 1 . . . . . 432 G CA . 27489 1 327 . 1 1 78 78 GLY N N 15 108.669 0.040 . 1 . . . . . 432 G N . 27489 1 328 . 1 1 79 79 ILE H H 1 7.957 0.006 . 1 . . . . . 433 I HN . 27489 1 329 . 1 1 79 79 ILE CA C 13 61.612 0.006 . 1 . . . . . 433 I CA . 27489 1 330 . 1 1 79 79 ILE CB C 13 38.684 0.003 . 1 . . . . . 433 I CB . 27489 1 331 . 1 1 79 79 ILE N N 15 120.588 0.027 . 1 . . . . . 433 I N . 27489 1 332 . 1 1 80 80 LYS H H 1 8.404 0.000 . 1 . . . . . 434 K HN . 27489 1 333 . 1 1 80 80 LYS C C 13 176.762 0.000 . 1 . . . . . 434 K CO . 27489 1 334 . 1 1 80 80 LYS CA C 13 56.668 0.000 . 1 . . . . . 434 K CA . 27489 1 335 . 1 1 80 80 LYS CB C 13 32.877 0.004 . 1 . . . . . 434 K CB . 27489 1 336 . 1 1 80 80 LYS N N 15 125.304 0.025 . 1 . . . . . 434 K N . 27489 1 337 . 1 1 81 81 GLN H H 1 8.47 0.000 . 1 . . . . . 435 Q HN . 27489 1 338 . 1 1 81 81 GLN C C 13 176.228 0.000 . 1 . . . . . 435 Q CO . 27489 1 339 . 1 1 81 81 GLN CA C 13 56.355 0.000 . 1 . . . . . 435 Q CA . 27489 1 340 . 1 1 81 81 GLN CB C 13 29.307 0.001 . 1 . . . . . 435 Q CB . 27489 1 341 . 1 1 81 81 GLN N N 15 121.891 0.017 . 1 . . . . . 435 Q N . 27489 1 342 . 1 1 82 82 MET H H 1 8.467 0.013 . 1 . . . . . 436 M HN . 27489 1 343 . 1 1 82 82 MET C C 13 176.523 0.007 . 1 . . . . . 436 M CO . 27489 1 344 . 1 1 82 82 MET CA C 13 55.782 0.000 . 1 . . . . . 436 M CA . 27489 1 345 . 1 1 82 82 MET CB C 13 32.901 0.007 . 1 . . . . . 436 M CB . 27489 1 346 . 1 1 82 82 MET N N 15 121.823 0.056 . 1 . . . . . 436 M N . 27489 1 347 . 1 1 83 83 GLU H H 1 8.512 0.006 . 1 . . . . . 437 E HN . 27489 1 348 . 1 1 83 83 GLU C C 13 176.273 0.002 . 1 . . . . . 437 E CO . 27489 1 349 . 1 1 83 83 GLU CA C 13 56.92 0.000 . 1 . . . . . 437 E CA . 27489 1 350 . 1 1 83 83 GLU CB C 13 30.216 0.006 . 1 . . . . . 437 E CB . 27489 1 351 . 1 1 83 83 GLU N N 15 121.917 0.030 . 1 . . . . . 437 E N . 27489 1 352 . 1 1 84 84 ASN H H 1 8.46 0.012 . 1 . . . . . 438 N HN . 27489 1 353 . 1 1 84 84 ASN C C 13 174.489 0.003 . 1 . . . . . 438 N CO . 27489 1 354 . 1 1 84 84 ASN CA C 13 53.284 0.000 . 1 . . . . . 438 N CA . 27489 1 355 . 1 1 84 84 ASN CB C 13 39.199 0.003 . 1 . . . . . 438 N CB . 27489 1 356 . 1 1 84 84 ASN N N 15 119.126 0.034 . 1 . . . . . 438 N N . 27489 1 357 . 1 1 85 85 ASP H H 1 8.339 0.000 . 1 . . . . . 439 D HN . 27489 1 358 . 1 1 85 85 ASP CA C 13 52.302 0.000 . 1 . . . . . 439 D CA . 27489 1 359 . 1 1 85 85 ASP CB C 13 41.461 0.002 . 1 . . . . . 439 D CB . 27489 1 360 . 1 1 85 85 ASP N N 15 122.194 0.019 . 1 . . . . . 439 D N . 27489 1 361 . 1 1 86 86 PRO C C 13 177.198 0.000 . 1 . . . . . 440 P CO . 27489 1 362 . 1 1 86 86 PRO CA C 13 63.651 0.000 . 1 . . . . . 440 P CA . 27489 1 363 . 1 1 86 86 PRO CB C 13 31.949 0.000 . 1 . . . . . 440 P CB . 27489 1 364 . 1 1 87 87 PHE H H 1 8.388 0.001 . 1 . . . . . 441 F HN . 27489 1 365 . 1 1 87 87 PHE C C 13 175.746 0.000 . 1 . . . . . 441 F CO . 27489 1 366 . 1 1 87 87 PHE CA C 13 58.16 0.000 . 1 . . . . . 441 F CA . 27489 1 367 . 1 1 87 87 PHE CB C 13 38.931 0.002 . 1 . . . . . 441 F CB . 27489 1 368 . 1 1 87 87 PHE N N 15 119.09 0.020 . 1 . . . . . 441 F N . 27489 1 369 . 1 1 88 88 ASN H H 1 7.997 0.000 . 1 . . . . . 442 N HN . 27489 1 370 . 1 1 88 88 ASN C C 13 174.482 0.018 . 1 . . . . . 442 N CO . 27489 1 371 . 1 1 88 88 ASN CA C 13 53.239 0.000 . 1 . . . . . 442 N CA . 27489 1 372 . 1 1 88 88 ASN CB C 13 39.134 0.005 . 1 . . . . . 442 N CB . 27489 1 373 . 1 1 88 88 ASN N N 15 120.219 0.022 . 1 . . . . . 442 N N . 27489 1 374 . 1 1 89 89 ALA H H 1 8.218 0.033 . 1 . . . . . 443 A HN . 27489 1 375 . 1 1 89 89 ALA C C 13 177.307 0.001 . 1 . . . . . 443 A CO . 27489 1 376 . 1 1 89 89 ALA CA C 13 52.719 0.000 . 1 . . . . . 443 A CA . 27489 1 377 . 1 1 89 89 ALA CB C 13 19.165 0.002 . 1 . . . . . 443 A CB . 27489 1 378 . 1 1 89 89 ALA N N 15 124.55 0.013 . 1 . . . . . 443 A N . 27489 1 379 . 1 1 90 90 TYR H H 1 8.225 0.004 . 1 . . . . . 444 Y HN . 27489 1 380 . 1 1 90 90 TYR C C 13 175.503 0.001 . 1 . . . . . 444 Y CO . 27489 1 381 . 1 1 90 90 TYR CA C 13 58.21 0.000 . 1 . . . . . 444 Y CA . 27489 1 382 . 1 1 90 90 TYR CB C 13 38.658 0.001 . 1 . . . . . 444 Y CB . 27489 1 383 . 1 1 90 90 TYR N N 15 120.122 0.029 . 1 . . . . . 444 Y N . 27489 1 384 . 1 1 91 91 VAL H H 1 7.919 0.003 . 1 . . . . . 445 V HN . 27489 1 385 . 1 1 91 91 VAL C C 13 175.064 0.001 . 1 . . . . . 445 V CO . 27489 1 386 . 1 1 91 91 VAL CA C 13 61.797 0.000 . 1 . . . . . 445 V CA . 27489 1 387 . 1 1 91 91 VAL CB C 13 33.131 0.001 . 1 . . . . . 445 V CB . 27489 1 388 . 1 1 91 91 VAL N N 15 124.565 0.077 . 1 . . . . . 445 V N . 27489 1 389 . 1 1 92 92 ALA H H 1 8.322 0.000 . 1 . . . . . 446 A HN . 27489 1 390 . 1 1 92 92 ALA C C 13 177.331 0.003 . 1 . . . . . 446 A CO . 27489 1 391 . 1 1 92 92 ALA CA C 13 52.441 0.000 . 1 . . . . . 446 A CA . 27489 1 392 . 1 1 92 92 ALA CB C 13 19.473 0.000 . 1 . . . . . 446 A CB . 27489 1 393 . 1 1 92 92 ALA N N 15 128.414 0.018 . 1 . . . . . 446 A N . 27489 1 394 . 1 1 93 93 ASP H H 1 8.359 0.000 . 1 . . . . . 447 D HN . 27489 1 395 . 1 1 93 93 ASP C C 13 175.155 0.057 . 1 . . . . . 447 D CO . 27489 1 396 . 1 1 93 93 ASP CA C 13 54.419 0.000 . 1 . . . . . 447 D CA . 27489 1 397 . 1 1 93 93 ASP CB C 13 41.097 0.000 . 1 . . . . . 447 D CB . 27489 1 398 . 1 1 93 93 ASP N N 15 120.531 0.018 . 1 . . . . . 447 D N . 27489 1 399 . 1 1 94 94 ASN H H 1 7.971 0.000 . 1 . . . . . 448 N HN . 27489 1 400 . 1 1 94 94 ASN CA C 13 54.74 0.000 . 1 . . . . . 448 N CA . 27489 1 401 . 1 1 94 94 ASN CB C 13 40.598 0.003 . 1 . . . . . 448 N CB . 27489 1 402 . 1 1 94 94 ASN N N 15 124.036 0.028 . 1 . . . . . 448 N N . 27489 1 stop_ save_