data_12011 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12011 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for FliGc A282T mutated protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-19 _Entry.Accession_date 2017-04-30 _Entry.Last_release_date 2017-04-30 _Entry.Original_release_date 2017-04-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 Yohei Miyanoiri . . . . 12011 2 Atsushi Hijikata . . . . 12011 3 Yuuki Nishino . . . . 12011 4 Mizuki Gohara . . . . 12011 5 Yasuhiro Onoue . . . . 12011 6 Seiji Kojima . . . . 12011 7 Chojiro Kojima . . . . 12011 8 Tsuyoshi Shirai . . . . 12011 9 Masatsune Kainosho . . . . 12011 10 Michio Homma . . . . 12011 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 12011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 12011 '15N chemical shifts' 88 12011 '1H chemical shifts' 88 12011 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-12-11 . original BMRB . 12011 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 12010 'Backbone 1H, 13C, 15N chemical shift assignments for FliGc protein' 12011 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12011 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2017.08.010 _Citation.PubMed_ID 28919442 _Citation.Full_citation . _Citation.Title ; Structural and Functional Analysis of the C-Terminal Region of FliG, an Essential Motor Component of Vibrio Na+ -Driven Flagella. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 25 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0969-2126 _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 1540 _Citation.Page_last 1548 _Citation.Year 2017 _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 Yohei Miyanoiri . . . . 12011 1 2 Atsushi Hijikata . . . . 12011 1 3 Yuuki Nishino . . . . 12011 1 4 Mizuki Gohara . . . . 12011 1 5 Yasuhiro Onoue . . . . 12011 1 6 Seiji Kojima . . . . 12011 1 7 Chojiro Kojima . . . . 12011 1 8 Tsuyoshi Shirai . . . . 12011 1 9 Masatsune Kainosho . . . . 12011 1 10 Michio Homma . . . . 12011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12011 _Assembly.ID 1 _Assembly.Name 'flagellar protein FliGc A282T' _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 'flagellar protein FliGc A282T' 1 $flagellar_protein_FliGc_A282T A . yes native no no . . . 12011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_flagellar_protein_FliGc_A282T _Entity.Sf_category entity _Entity.Sf_framecode flagellar_protein_FliGc_A282T _Entity.Entry_ID 12011 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name flagellar_protein_FliGc_A282T _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 ; MNHKVHHHHHHIEGRHMMFV FENLVEVDDQGIQKLLRDVP QDVLQKTLKGADDSLREKVF KNMSKRAAEMMRDDIEAMPP VRVADVEAAQKEILAIARRM ADAGELMLSGGADEFL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 116 _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 . MET . 12011 1 2 . ASN . 12011 1 3 . HIS . 12011 1 4 . LYS . 12011 1 5 . VAL . 12011 1 6 . HIS . 12011 1 7 . HIS . 12011 1 8 . HIS . 12011 1 9 . HIS . 12011 1 10 . HIS . 12011 1 11 . HIS . 12011 1 12 . ILE . 12011 1 13 . GLU . 12011 1 14 . GLY . 12011 1 15 . ARG . 12011 1 16 . HIS . 12011 1 17 . MET . 12011 1 18 253 MET . 12011 1 19 254 PHE . 12011 1 20 255 VAL . 12011 1 21 256 PHE . 12011 1 22 257 GLU . 12011 1 23 258 ASN . 12011 1 24 259 LEU . 12011 1 25 260 VAL . 12011 1 26 261 GLU . 12011 1 27 262 VAL . 12011 1 28 263 ASP . 12011 1 29 264 ASP . 12011 1 30 265 GLN . 12011 1 31 266 GLY . 12011 1 32 267 ILE . 12011 1 33 268 GLN . 12011 1 34 269 LYS . 12011 1 35 270 LEU . 12011 1 36 271 LEU . 12011 1 37 272 ARG . 12011 1 38 273 ASP . 12011 1 39 274 VAL . 12011 1 40 275 PRO . 12011 1 41 276 GLN . 12011 1 42 277 ASP . 12011 1 43 278 VAL . 12011 1 44 279 LEU . 12011 1 45 280 GLN . 12011 1 46 281 LYS . 12011 1 47 282 THR . 12011 1 48 283 LEU . 12011 1 49 284 LYS . 12011 1 50 285 GLY . 12011 1 51 286 ALA . 12011 1 52 287 ASP . 12011 1 53 288 ASP . 12011 1 54 289 SER . 12011 1 55 290 LEU . 12011 1 56 291 ARG . 12011 1 57 292 GLU . 12011 1 58 293 LYS . 12011 1 59 294 VAL . 12011 1 60 295 PHE . 12011 1 61 296 LYS . 12011 1 62 297 ASN . 12011 1 63 298 MET . 12011 1 64 299 SER . 12011 1 65 300 LYS . 12011 1 66 301 ARG . 12011 1 67 302 ALA . 12011 1 68 303 ALA . 12011 1 69 304 GLU . 12011 1 70 305 MET . 12011 1 71 306 MET . 12011 1 72 307 ARG . 12011 1 73 308 ASP . 12011 1 74 309 ASP . 12011 1 75 310 ILE . 12011 1 76 311 GLU . 12011 1 77 312 ALA . 12011 1 78 313 MET . 12011 1 79 314 PRO . 12011 1 80 315 PRO . 12011 1 81 316 VAL . 12011 1 82 317 ARG . 12011 1 83 318 VAL . 12011 1 84 319 ALA . 12011 1 85 320 ASP . 12011 1 86 321 VAL . 12011 1 87 322 GLU . 12011 1 88 323 ALA . 12011 1 89 324 ALA . 12011 1 90 325 GLN . 12011 1 91 326 LYS . 12011 1 92 327 GLU . 12011 1 93 328 ILE . 12011 1 94 329 LEU . 12011 1 95 330 ALA . 12011 1 96 331 ILE . 12011 1 97 332 ALA . 12011 1 98 333 ARG . 12011 1 99 334 ARG . 12011 1 100 335 MET . 12011 1 101 336 ALA . 12011 1 102 337 ASP . 12011 1 103 338 ALA . 12011 1 104 339 GLY . 12011 1 105 340 GLU . 12011 1 106 341 LEU . 12011 1 107 342 MET . 12011 1 108 343 LEU . 12011 1 109 344 SER . 12011 1 110 345 GLY . 12011 1 111 346 GLY . 12011 1 112 347 ALA . 12011 1 113 348 ASP . 12011 1 114 349 GLU . 12011 1 115 350 PHE . 12011 1 116 351 LEU . 12011 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 12011 1 . ASN 2 2 12011 1 . HIS 3 3 12011 1 . LYS 4 4 12011 1 . VAL 5 5 12011 1 . HIS 6 6 12011 1 . HIS 7 7 12011 1 . HIS 8 8 12011 1 . HIS 9 9 12011 1 . HIS 10 10 12011 1 . HIS 11 11 12011 1 . ILE 12 12 12011 1 . GLU 13 13 12011 1 . GLY 14 14 12011 1 . ARG 15 15 12011 1 . HIS 16 16 12011 1 . MET 17 17 12011 1 . MET 18 18 12011 1 . PHE 19 19 12011 1 . VAL 20 20 12011 1 . PHE 21 21 12011 1 . GLU 22 22 12011 1 . ASN 23 23 12011 1 . LEU 24 24 12011 1 . VAL 25 25 12011 1 . GLU 26 26 12011 1 . VAL 27 27 12011 1 . ASP 28 28 12011 1 . ASP 29 29 12011 1 . GLN 30 30 12011 1 . GLY 31 31 12011 1 . ILE 32 32 12011 1 . GLN 33 33 12011 1 . LYS 34 34 12011 1 . LEU 35 35 12011 1 . LEU 36 36 12011 1 . ARG 37 37 12011 1 . ASP 38 38 12011 1 . VAL 39 39 12011 1 . PRO 40 40 12011 1 . GLN 41 41 12011 1 . ASP 42 42 12011 1 . VAL 43 43 12011 1 . LEU 44 44 12011 1 . GLN 45 45 12011 1 . LYS 46 46 12011 1 . THR 47 47 12011 1 . LEU 48 48 12011 1 . LYS 49 49 12011 1 . GLY 50 50 12011 1 . ALA 51 51 12011 1 . ASP 52 52 12011 1 . ASP 53 53 12011 1 . SER 54 54 12011 1 . LEU 55 55 12011 1 . ARG 56 56 12011 1 . GLU 57 57 12011 1 . LYS 58 58 12011 1 . VAL 59 59 12011 1 . PHE 60 60 12011 1 . LYS 61 61 12011 1 . ASN 62 62 12011 1 . MET 63 63 12011 1 . SER 64 64 12011 1 . LYS 65 65 12011 1 . ARG 66 66 12011 1 . ALA 67 67 12011 1 . ALA 68 68 12011 1 . GLU 69 69 12011 1 . MET 70 70 12011 1 . MET 71 71 12011 1 . ARG 72 72 12011 1 . ASP 73 73 12011 1 . ASP 74 74 12011 1 . ILE 75 75 12011 1 . GLU 76 76 12011 1 . ALA 77 77 12011 1 . MET 78 78 12011 1 . PRO 79 79 12011 1 . PRO 80 80 12011 1 . VAL 81 81 12011 1 . ARG 82 82 12011 1 . VAL 83 83 12011 1 . ALA 84 84 12011 1 . ASP 85 85 12011 1 . VAL 86 86 12011 1 . GLU 87 87 12011 1 . ALA 88 88 12011 1 . ALA 89 89 12011 1 . GLN 90 90 12011 1 . LYS 91 91 12011 1 . GLU 92 92 12011 1 . ILE 93 93 12011 1 . LEU 94 94 12011 1 . ALA 95 95 12011 1 . ILE 96 96 12011 1 . ALA 97 97 12011 1 . ARG 98 98 12011 1 . ARG 99 99 12011 1 . MET 100 100 12011 1 . ALA 101 101 12011 1 . ASP 102 102 12011 1 . ALA 103 103 12011 1 . GLY 104 104 12011 1 . GLU 105 105 12011 1 . LEU 106 106 12011 1 . MET 107 107 12011 1 . LEU 108 108 12011 1 . SER 109 109 12011 1 . GLY 110 110 12011 1 . GLY 111 111 12011 1 . ALA 112 112 12011 1 . ASP 113 113 12011 1 . GLU 114 114 12011 1 . PHE 115 115 12011 1 . LEU 116 116 12011 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 12011 _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 $flagellar_protein_FliGc_A282T . 663 organism . 'Vibrio alginolyticus' 'Vibrio alginolyticus' . . Bacteria . Vibrio alginolyticus . . . . . . . . . . . . . 12011 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 12011 _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 $flagellar_protein_FliGc_A282T . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . 'pCold I' . . . 12011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12011 _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 'FliGc A282T' [U-15N] . . 1 $flagellar_protein_FliGc_A282T . protein 0.9 . . mM . . . . 12011 1 2 Tris-HCl 'natural abundance' . . . . . buffer 50 . . mM . . . . 12011 1 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 12011 1 4 DSS 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 12011 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 12011 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 12011 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 12011 _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 'FliGc A282T' '[U-13C; U-15N]' . . 1 $flagellar_protein_FliGc_A282T . protein 0.9 . . mM . . . . 12011 2 2 Tris-HCl 'natural abundance' . . . . . buffer 50 . . mM . . . . 12011 2 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 12011 2 4 DSS 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 12011 2 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 12011 2 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 12011 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 12011 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 12011 1 pH 7.0 . pH 12011 1 pressure 1 . atm 12011 1 temperature 288 . K 12011 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 12011 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 12011 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12011 1 processing 12011 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 12011 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 12011 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 12011 2 'peak picking' 12011 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 12011 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version talos-n _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 12011 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12011 3 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 12011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 12011 _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 . . . 12011 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 12011 _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 . . . . . . . . . . . . . . . . 12011 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 1 7 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12011 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 12011 _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 . . . . . 12011 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12011 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12011 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 12011 _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 12011 1 2 '3D HNCACB' 2 $sample_2 isotropic 12011 1 3 '3D CBCA(CO)NH' 2 $sample_2 isotropic 12011 1 4 '3D HNCA' 2 $sample_2 isotropic 12011 1 5 '3D HN(CO)CA' 2 $sample_2 isotropic 12011 1 6 '3D HNCO' 2 $sample_2 isotropic 12011 1 7 '3D HN(CA)CO' 2 $sample_2 isotropic 12011 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 12011 1 2 $SPARKY . . 12011 1 3 $TALOS . . 12011 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 25 25 VAL C C 13 175.557 0.000 . 1 . . . . . 260 VAL C . 12011 1 2 . 1 1 25 25 VAL CA C 13 64.179 0.051 . 1 . . . . . 260 VAL CA . 12011 1 3 . 1 1 26 26 GLU H H 1 7.593 0.012 . 1 . . . . . 261 GLU H . 12011 1 4 . 1 1 26 26 GLU C C 13 177.101 0.017 . 1 . . . . . 261 GLU C . 12011 1 5 . 1 1 26 26 GLU CA C 13 56.089 0.026 . 1 . . . . . 261 GLU CA . 12011 1 6 . 1 1 26 26 GLU CB C 13 30.131 0.020 . 1 . . . . . 261 GLU CB . 12011 1 7 . 1 1 26 26 GLU N N 15 117.932 0.062 . 1 . . . . . 261 GLU N . 12011 1 8 . 1 1 27 27 VAL H H 1 7.332 0.005 . 1 . . . . . 262 VAL H . 12011 1 9 . 1 1 27 27 VAL C C 13 174.749 0.014 . 1 . . . . . 262 VAL C . 12011 1 10 . 1 1 27 27 VAL CA C 13 62.823 0.075 . 1 . . . . . 262 VAL CA . 12011 1 11 . 1 1 27 27 VAL CB C 13 31.833 0.040 . 1 . . . . . 262 VAL CB . 12011 1 12 . 1 1 27 27 VAL N N 15 121.825 0.073 . 1 . . . . . 262 VAL N . 12011 1 13 . 1 1 28 28 ASP H H 1 8.425 0.002 . 1 . . . . . 263 ASP H . 12011 1 14 . 1 1 28 28 ASP C C 13 176.152 0.026 . 1 . . . . . 263 ASP C . 12011 1 15 . 1 1 28 28 ASP CA C 13 54.324 0.087 . 1 . . . . . 263 ASP CA . 12011 1 16 . 1 1 28 28 ASP CB C 13 41.357 0.012 . 1 . . . . . 263 ASP CB . 12011 1 17 . 1 1 28 28 ASP N N 15 124.494 0.058 . 1 . . . . . 263 ASP N . 12011 1 18 . 1 1 29 29 ASP H H 1 8.590 0.001 . 1 . . . . . 264 ASP H . 12011 1 19 . 1 1 29 29 ASP C C 13 177.755 0.000 . 1 . . . . . 264 ASP C . 12011 1 20 . 1 1 29 29 ASP CA C 13 58.552 0.039 . 1 . . . . . 264 ASP CA . 12011 1 21 . 1 1 29 29 ASP CB C 13 40.826 0.003 . 1 . . . . . 264 ASP CB . 12011 1 22 . 1 1 29 29 ASP N N 15 121.869 0.040 . 1 . . . . . 264 ASP N . 12011 1 23 . 1 1 30 30 GLN H H 1 8.527 0.003 . 1 . . . . . 265 GLN H . 12011 1 24 . 1 1 30 30 GLN C C 13 178.866 0.013 . 1 . . . . . 265 GLN C . 12011 1 25 . 1 1 30 30 GLN CA C 13 59.411 0.037 . 1 . . . . . 265 GLN CA . 12011 1 26 . 1 1 30 30 GLN CB C 13 28.037 0.015 . 1 . . . . . 265 GLN CB . 12011 1 27 . 1 1 30 30 GLN N N 15 117.596 0.046 . 1 . . . . . 265 GLN N . 12011 1 28 . 1 1 31 31 GLY H H 1 8.125 0.004 . 1 . . . . . 266 GLY H . 12011 1 29 . 1 1 31 31 GLY C C 13 175.471 0.003 . 1 . . . . . 266 GLY C . 12011 1 30 . 1 1 31 31 GLY CA C 13 47.476 0.013 . 1 . . . . . 266 GLY CA . 12011 1 31 . 1 1 31 31 GLY N N 15 110.083 0.040 . 1 . . . . . 266 GLY N . 12011 1 32 . 1 1 32 32 ILE H H 1 8.175 0.003 . 1 . . . . . 267 ILE H . 12011 1 33 . 1 1 32 32 ILE C C 13 177.819 0.010 . 1 . . . . . 267 ILE C . 12011 1 34 . 1 1 32 32 ILE CA C 13 62.329 0.016 . 1 . . . . . 267 ILE CA . 12011 1 35 . 1 1 32 32 ILE CB C 13 34.988 0.051 . 1 . . . . . 267 ILE CB . 12011 1 36 . 1 1 32 32 ILE N N 15 121.803 0.029 . 1 . . . . . 267 ILE N . 12011 1 37 . 1 1 33 33 GLN H H 1 8.390 0.004 . 1 . . . . . 268 GLN H . 12011 1 38 . 1 1 33 33 GLN C C 13 179.018 0.012 . 1 . . . . . 268 GLN C . 12011 1 39 . 1 1 33 33 GLN CA C 13 60.083 0.049 . 1 . . . . . 268 GLN CA . 12011 1 40 . 1 1 33 33 GLN CB C 13 27.768 0.026 . 1 . . . . . 268 GLN CB . 12011 1 41 . 1 1 33 33 GLN N N 15 118.245 0.045 . 1 . . . . . 268 GLN N . 12011 1 42 . 1 1 34 34 LYS H H 1 7.608 0.001 . 1 . . . . . 269 LYS H . 12011 1 43 . 1 1 34 34 LYS C C 13 178.733 0.002 . 1 . . . . . 269 LYS C . 12011 1 44 . 1 1 34 34 LYS CA C 13 59.755 0.041 . 1 . . . . . 269 LYS CA . 12011 1 45 . 1 1 34 34 LYS CB C 13 32.249 0.030 . 1 . . . . . 269 LYS CB . 12011 1 46 . 1 1 34 34 LYS N N 15 118.687 0.031 . 1 . . . . . 269 LYS N . 12011 1 47 . 1 1 35 35 LEU H H 1 8.256 0.002 . 1 . . . . . 270 LEU H . 12011 1 48 . 1 1 35 35 LEU C C 13 178.488 0.031 . 1 . . . . . 270 LEU C . 12011 1 49 . 1 1 35 35 LEU CA C 13 58.515 0.033 . 1 . . . . . 270 LEU CA . 12011 1 50 . 1 1 35 35 LEU CB C 13 42.242 0.012 . 1 . . . . . 270 LEU CB . 12011 1 51 . 1 1 35 35 LEU N N 15 121.689 0.046 . 1 . . . . . 270 LEU N . 12011 1 52 . 1 1 36 36 LEU H H 1 8.474 0.003 . 1 . . . . . 271 LEU H . 12011 1 53 . 1 1 36 36 LEU C C 13 178.932 0.012 . 1 . . . . . 271 LEU C . 12011 1 54 . 1 1 36 36 LEU CA C 13 57.123 0.020 . 1 . . . . . 271 LEU CA . 12011 1 55 . 1 1 36 36 LEU CB C 13 41.468 0.021 . 1 . . . . . 271 LEU CB . 12011 1 56 . 1 1 36 36 LEU N N 15 114.187 0.063 . 1 . . . . . 271 LEU N . 12011 1 57 . 1 1 37 37 ARG H H 1 7.316 0.002 . 1 . . . . . 272 ARG H . 12011 1 58 . 1 1 37 37 ARG C C 13 177.532 0.017 . 1 . . . . . 272 ARG C . 12011 1 59 . 1 1 37 37 ARG CA C 13 58.830 0.014 . 1 . . . . . 272 ARG CA . 12011 1 60 . 1 1 37 37 ARG CB C 13 30.398 0.040 . 1 . . . . . 272 ARG CB . 12011 1 61 . 1 1 37 37 ARG N N 15 116.844 0.083 . 1 . . . . . 272 ARG N . 12011 1 62 . 1 1 38 38 ASP H H 1 7.516 0.002 . 1 . . . . . 273 ASP H . 12011 1 63 . 1 1 38 38 ASP C C 13 176.082 0.013 . 1 . . . . . 273 ASP C . 12011 1 64 . 1 1 38 38 ASP CA C 13 54.457 0.042 . 1 . . . . . 273 ASP CA . 12011 1 65 . 1 1 38 38 ASP CB C 13 42.645 0.059 . 1 . . . . . 273 ASP CB . 12011 1 66 . 1 1 38 38 ASP N N 15 116.624 0.083 . 1 . . . . . 273 ASP N . 12011 1 67 . 1 1 39 39 VAL H H 1 7.455 0.002 . 1 . . . . . 274 VAL H . 12011 1 68 . 1 1 39 39 VAL C C 13 173.683 0.000 . 1 . . . . . 274 VAL C . 12011 1 69 . 1 1 39 39 VAL CA C 13 60.025 0.048 . 1 . . . . . 274 VAL CA . 12011 1 70 . 1 1 39 39 VAL CB C 13 33.228 0.000 . 1 . . . . . 274 VAL CB . 12011 1 71 . 1 1 39 39 VAL N N 15 120.692 0.045 . 1 . . . . . 274 VAL N . 12011 1 72 . 1 1 40 40 PRO C C 13 177.909 0.021 . 1 . . . . . 275 PRO C . 12011 1 73 . 1 1 40 40 PRO CA C 13 63.005 0.029 . 1 . . . . . 275 PRO CA . 12011 1 74 . 1 1 40 40 PRO CB C 13 32.701 0.038 . 1 . . . . . 275 PRO CB . 12011 1 75 . 1 1 41 41 GLN H H 1 9.106 0.002 . 1 . . . . . 276 GLN H . 12011 1 76 . 1 1 41 41 GLN C C 13 177.383 0.012 . 1 . . . . . 276 GLN C . 12011 1 77 . 1 1 41 41 GLN CA C 13 60.068 0.036 . 1 . . . . . 276 GLN CA . 12011 1 78 . 1 1 41 41 GLN CB C 13 28.851 0.012 . 1 . . . . . 276 GLN CB . 12011 1 79 . 1 1 41 41 GLN N N 15 124.602 0.017 . 1 . . . . . 276 GLN N . 12011 1 80 . 1 1 42 42 ASP H H 1 8.952 0.001 . 1 . . . . . 277 ASP H . 12011 1 81 . 1 1 42 42 ASP C C 13 178.005 0.007 . 1 . . . . . 277 ASP C . 12011 1 82 . 1 1 42 42 ASP CA C 13 56.916 0.026 . 1 . . . . . 277 ASP CA . 12011 1 83 . 1 1 42 42 ASP CB C 13 39.781 0.022 . 1 . . . . . 277 ASP CB . 12011 1 84 . 1 1 42 42 ASP N N 15 116.687 0.043 . 1 . . . . . 277 ASP N . 12011 1 85 . 1 1 43 43 VAL H H 1 6.957 0.002 . 1 . . . . . 278 VAL H . 12011 1 86 . 1 1 43 43 VAL C C 13 178.192 0.049 . 1 . . . . . 278 VAL C . 12011 1 87 . 1 1 43 43 VAL CA C 13 65.654 0.030 . 1 . . . . . 278 VAL CA . 12011 1 88 . 1 1 43 43 VAL CB C 13 32.208 0.023 . 1 . . . . . 278 VAL CB . 12011 1 89 . 1 1 43 43 VAL N N 15 120.743 0.029 . 1 . . . . . 278 VAL N . 12011 1 90 . 1 1 44 44 LEU H H 1 7.858 0.003 . 1 . . . . . 279 LEU H . 12011 1 91 . 1 1 44 44 LEU C C 13 179.422 0.044 . 1 . . . . . 279 LEU C . 12011 1 92 . 1 1 44 44 LEU CA C 13 58.111 0.045 . 1 . . . . . 279 LEU CA . 12011 1 93 . 1 1 44 44 LEU CB C 13 41.897 0.022 . 1 . . . . . 279 LEU CB . 12011 1 94 . 1 1 44 44 LEU N N 15 120.054 0.054 . 1 . . . . . 279 LEU N . 12011 1 95 . 1 1 45 45 GLN H H 1 8.731 0.002 . 1 . . . . . 280 GLN H . 12011 1 96 . 1 1 45 45 GLN C C 13 177.693 0.009 . 1 . . . . . 280 GLN C . 12011 1 97 . 1 1 45 45 GLN CA C 13 60.447 0.026 . 1 . . . . . 280 GLN CA . 12011 1 98 . 1 1 45 45 GLN CB C 13 28.379 0.059 . 1 . . . . . 280 GLN CB . 12011 1 99 . 1 1 45 45 GLN N N 15 117.862 0.080 . 1 . . . . . 280 GLN N . 12011 1 100 . 1 1 46 46 LYS H H 1 7.586 0.002 . 1 . . . . . 281 LYS H . 12011 1 101 . 1 1 46 46 LYS C C 13 177.648 0.020 . 1 . . . . . 281 LYS C . 12011 1 102 . 1 1 46 46 LYS CA C 13 60.429 0.022 . 1 . . . . . 281 LYS CA . 12011 1 103 . 1 1 46 46 LYS CB C 13 33.552 0.012 . 1 . . . . . 281 LYS CB . 12011 1 104 . 1 1 46 46 LYS N N 15 115.176 0.046 . 1 . . . . . 281 LYS N . 12011 1 105 . 1 1 47 47 THR H H 1 7.533 0.002 . 1 . . . . . 282 THR H . 12011 1 106 . 1 1 47 47 THR C C 13 176.288 0.000 . 1 . . . . . 282 THR C . 12011 1 107 . 1 1 47 47 THR CA C 13 65.453 0.046 . 1 . . . . . 282 THR CA . 12011 1 108 . 1 1 47 47 THR CB C 13 68.566 0.050 . 1 . . . . . 282 THR CB . 12011 1 109 . 1 1 47 47 THR N N 15 108.579 0.103 . 1 . . . . . 282 THR N . 12011 1 110 . 1 1 48 48 LEU H H 1 7.897 0.002 . 1 . . . . . 283 LEU H . 12011 1 111 . 1 1 48 48 LEU C C 13 179.378 0.030 . 1 . . . . . 283 LEU C . 12011 1 112 . 1 1 48 48 LEU CA C 13 56.182 0.090 . 1 . . . . . 283 LEU CA . 12011 1 113 . 1 1 48 48 LEU CB C 13 42.796 0.045 . 1 . . . . . 283 LEU CB . 12011 1 114 . 1 1 48 48 LEU N N 15 118.711 0.051 . 1 . . . . . 283 LEU N . 12011 1 115 . 1 1 49 49 LYS H H 1 7.923 0.003 . 1 . . . . . 284 LYS H . 12011 1 116 . 1 1 49 49 LYS C C 13 177.191 0.007 . 1 . . . . . 284 LYS C . 12011 1 117 . 1 1 49 49 LYS CA C 13 58.702 0.031 . 1 . . . . . 284 LYS CA . 12011 1 118 . 1 1 49 49 LYS CB C 13 31.543 0.000 . 1 . . . . . 284 LYS CB . 12011 1 119 . 1 1 49 49 LYS N N 15 122.178 0.079 . 1 . . . . . 284 LYS N . 12011 1 120 . 1 1 50 50 GLY H H 1 8.225 0.003 . 1 . . . . . 285 GLY H . 12011 1 121 . 1 1 50 50 GLY C C 13 173.755 0.035 . 1 . . . . . 285 GLY C . 12011 1 122 . 1 1 50 50 GLY CA C 13 44.723 0.034 . 1 . . . . . 285 GLY CA . 12011 1 123 . 1 1 50 50 GLY N N 15 105.017 0.044 . 1 . . . . . 285 GLY N . 12011 1 124 . 1 1 51 51 ALA H H 1 7.058 0.001 . 1 . . . . . 286 ALA H . 12011 1 125 . 1 1 51 51 ALA C C 13 176.414 0.002 . 1 . . . . . 286 ALA C . 12011 1 126 . 1 1 51 51 ALA CA C 13 51.306 0.015 . 1 . . . . . 286 ALA CA . 12011 1 127 . 1 1 51 51 ALA CB C 13 21.315 0.007 . 1 . . . . . 286 ALA CB . 12011 1 128 . 1 1 51 51 ALA N N 15 122.723 0.069 . 1 . . . . . 286 ALA N . 12011 1 129 . 1 1 52 52 ASP H H 1 8.651 0.001 . 1 . . . . . 287 ASP H . 12011 1 130 . 1 1 52 52 ASP C C 13 176.448 0.007 . 1 . . . . . 287 ASP C . 12011 1 131 . 1 1 52 52 ASP CA C 13 53.561 0.021 . 1 . . . . . 287 ASP CA . 12011 1 132 . 1 1 52 52 ASP CB C 13 42.126 0.022 . 1 . . . . . 287 ASP CB . 12011 1 133 . 1 1 52 52 ASP N N 15 119.182 0.029 . 1 . . . . . 287 ASP N . 12011 1 134 . 1 1 53 53 ASP H H 1 8.707 0.002 . 1 . . . . . 288 ASP H . 12011 1 135 . 1 1 53 53 ASP C C 13 178.044 0.019 . 1 . . . . . 288 ASP C . 12011 1 136 . 1 1 53 53 ASP CA C 13 58.100 0.060 . 1 . . . . . 288 ASP CA . 12011 1 137 . 1 1 53 53 ASP CB C 13 40.971 0.056 . 1 . . . . . 288 ASP CB . 12011 1 138 . 1 1 53 53 ASP N N 15 120.519 0.033 . 1 . . . . . 288 ASP N . 12011 1 139 . 1 1 54 54 SER H H 1 8.451 0.004 . 1 . . . . . 289 SER H . 12011 1 140 . 1 1 54 54 SER C C 13 176.963 0.040 . 1 . . . . . 289 SER C . 12011 1 141 . 1 1 54 54 SER CA C 13 61.881 0.215 . 1 . . . . . 289 SER CA . 12011 1 142 . 1 1 54 54 SER N N 15 114.620 0.057 . 1 . . . . . 289 SER N . 12011 1 143 . 1 1 55 55 LEU H H 1 7.667 0.005 . 1 . . . . . 290 LEU H . 12011 1 144 . 1 1 55 55 LEU C C 13 178.184 0.021 . 1 . . . . . 290 LEU C . 12011 1 145 . 1 1 55 55 LEU CA C 13 57.799 0.099 . 1 . . . . . 290 LEU CA . 12011 1 146 . 1 1 55 55 LEU CB C 13 40.969 0.036 . 1 . . . . . 290 LEU CB . 12011 1 147 . 1 1 55 55 LEU N N 15 124.812 0.052 . 1 . . . . . 290 LEU N . 12011 1 148 . 1 1 56 56 ARG H H 1 7.899 0.003 . 1 . . . . . 291 ARG H . 12011 1 149 . 1 1 56 56 ARG C C 13 176.976 0.009 . 1 . . . . . 291 ARG C . 12011 1 150 . 1 1 56 56 ARG CA C 13 60.606 0.030 . 1 . . . . . 291 ARG CA . 12011 1 151 . 1 1 56 56 ARG CB C 13 30.205 0.027 . 1 . . . . . 291 ARG CB . 12011 1 152 . 1 1 56 56 ARG N N 15 116.606 0.056 . 1 . . . . . 291 ARG N . 12011 1 153 . 1 1 57 57 GLU H H 1 8.412 0.006 . 1 . . . . . 292 GLU H . 12011 1 154 . 1 1 57 57 GLU C C 13 178.802 0.032 . 1 . . . . . 292 GLU C . 12011 1 155 . 1 1 57 57 GLU CA C 13 59.089 0.011 . 1 . . . . . 292 GLU CA . 12011 1 156 . 1 1 57 57 GLU CB C 13 28.882 0.031 . 1 . . . . . 292 GLU CB . 12011 1 157 . 1 1 57 57 GLU N N 15 114.602 0.053 . 1 . . . . . 292 GLU N . 12011 1 158 . 1 1 58 58 LYS H H 1 7.383 0.003 . 1 . . . . . 293 LYS H . 12011 1 159 . 1 1 58 58 LYS C C 13 177.384 0.024 . 1 . . . . . 293 LYS C . 12011 1 160 . 1 1 58 58 LYS CA C 13 58.312 0.042 . 1 . . . . . 293 LYS CA . 12011 1 161 . 1 1 58 58 LYS CB C 13 32.557 0.068 . 1 . . . . . 293 LYS CB . 12011 1 162 . 1 1 58 58 LYS N N 15 119.862 0.042 . 1 . . . . . 293 LYS N . 12011 1 163 . 1 1 59 59 VAL H H 1 7.617 0.002 . 1 . . . . . 294 VAL H . 12011 1 164 . 1 1 59 59 VAL C C 13 178.229 0.059 . 1 . . . . . 294 VAL C . 12011 1 165 . 1 1 59 59 VAL CA C 13 66.987 0.057 . 1 . . . . . 294 VAL CA . 12011 1 166 . 1 1 59 59 VAL CB C 13 31.115 0.076 . 1 . . . . . 294 VAL CB . 12011 1 167 . 1 1 59 59 VAL N N 15 118.121 0.045 . 1 . . . . . 294 VAL N . 12011 1 168 . 1 1 60 60 PHE H H 1 8.799 0.002 . 1 . . . . . 295 PHE H . 12011 1 169 . 1 1 60 60 PHE C C 13 179.040 0.008 . 1 . . . . . 295 PHE C . 12011 1 170 . 1 1 60 60 PHE CA C 13 58.901 0.025 . 1 . . . . . 295 PHE CA . 12011 1 171 . 1 1 60 60 PHE CB C 13 37.849 0.070 . 1 . . . . . 295 PHE CB . 12011 1 172 . 1 1 60 60 PHE N N 15 117.423 0.067 . 1 . . . . . 295 PHE N . 12011 1 173 . 1 1 61 61 LYS H H 1 8.116 0.004 . 1 . . . . . 296 LYS H . 12011 1 174 . 1 1 61 61 LYS C C 13 176.482 0.005 . 1 . . . . . 296 LYS C . 12011 1 175 . 1 1 61 61 LYS CA C 13 58.196 0.047 . 1 . . . . . 296 LYS CA . 12011 1 176 . 1 1 61 61 LYS CB C 13 31.532 0.029 . 1 . . . . . 296 LYS CB . 12011 1 177 . 1 1 61 61 LYS N N 15 115.976 0.044 . 1 . . . . . 296 LYS N . 12011 1 178 . 1 1 62 62 ASN H H 1 7.558 0.003 . 1 . . . . . 297 ASN H . 12011 1 179 . 1 1 62 62 ASN C C 13 172.627 0.017 . 1 . . . . . 297 ASN C . 12011 1 180 . 1 1 62 62 ASN CA C 13 54.423 0.063 . 1 . . . . . 297 ASN CA . 12011 1 181 . 1 1 62 62 ASN CB C 13 41.163 0.049 . 1 . . . . . 297 ASN CB . 12011 1 182 . 1 1 62 62 ASN N N 15 117.794 0.063 . 1 . . . . . 297 ASN N . 12011 1 183 . 1 1 63 63 MET H H 1 7.367 0.002 . 1 . . . . . 298 MET H . 12011 1 184 . 1 1 63 63 MET C C 13 175.281 0.026 . 1 . . . . . 298 MET C . 12011 1 185 . 1 1 63 63 MET CA C 13 54.762 0.077 . 1 . . . . . 298 MET CA . 12011 1 186 . 1 1 63 63 MET CB C 13 37.236 0.073 . 1 . . . . . 298 MET CB . 12011 1 187 . 1 1 63 63 MET N N 15 117.820 0.046 . 1 . . . . . 298 MET N . 12011 1 188 . 1 1 64 64 SER H H 1 8.738 0.004 . 1 . . . . . 299 SER H . 12011 1 189 . 1 1 64 64 SER C C 13 174.456 0.038 . 1 . . . . . 299 SER C . 12011 1 190 . 1 1 64 64 SER CA C 13 58.436 0.042 . 1 . . . . . 299 SER CA . 12011 1 191 . 1 1 64 64 SER CB C 13 63.878 0.031 . 1 . . . . . 299 SER CB . 12011 1 192 . 1 1 64 64 SER N N 15 116.977 0.051 . 1 . . . . . 299 SER N . 12011 1 193 . 1 1 65 65 LYS H H 1 8.742 0.002 . 1 . . . . . 300 LYS H . 12011 1 194 . 1 1 65 65 LYS C C 13 179.291 0.023 . 1 . . . . . 300 LYS C . 12011 1 195 . 1 1 65 65 LYS CA C 13 60.236 0.034 . 1 . . . . . 300 LYS CA . 12011 1 196 . 1 1 65 65 LYS CB C 13 32.405 0.031 . 1 . . . . . 300 LYS CB . 12011 1 197 . 1 1 65 65 LYS N N 15 123.487 0.049 . 1 . . . . . 300 LYS N . 12011 1 198 . 1 1 66 66 ARG H H 1 8.604 0.002 . 1 . . . . . 301 ARG H . 12011 1 199 . 1 1 66 66 ARG C C 13 178.340 0.007 . 1 . . . . . 301 ARG C . 12011 1 200 . 1 1 66 66 ARG CA C 13 58.384 0.017 . 1 . . . . . 301 ARG CA . 12011 1 201 . 1 1 66 66 ARG CB C 13 29.716 0.032 . 1 . . . . . 301 ARG CB . 12011 1 202 . 1 1 66 66 ARG N N 15 117.395 0.048 . 1 . . . . . 301 ARG N . 12011 1 203 . 1 1 67 67 ALA H H 1 7.699 0.002 . 1 . . . . . 302 ALA H . 12011 1 204 . 1 1 67 67 ALA C C 13 180.947 0.008 . 1 . . . . . 302 ALA C . 12011 1 205 . 1 1 67 67 ALA CA C 13 54.974 0.037 . 1 . . . . . 302 ALA CA . 12011 1 206 . 1 1 67 67 ALA CB C 13 18.438 0.018 . 1 . . . . . 302 ALA CB . 12011 1 207 . 1 1 67 67 ALA N N 15 121.739 0.049 . 1 . . . . . 302 ALA N . 12011 1 208 . 1 1 68 68 ALA H H 1 8.789 0.003 . 1 . . . . . 303 ALA H . 12011 1 209 . 1 1 68 68 ALA C C 13 179.108 0.008 . 1 . . . . . 303 ALA C . 12011 1 210 . 1 1 68 68 ALA CA C 13 55.395 0.026 . 1 . . . . . 303 ALA CA . 12011 1 211 . 1 1 68 68 ALA CB C 13 18.672 0.009 . 1 . . . . . 303 ALA CB . 12011 1 212 . 1 1 68 68 ALA N N 15 122.011 0.032 . 1 . . . . . 303 ALA N . 12011 1 213 . 1 1 69 69 GLU H H 1 7.989 0.002 . 1 . . . . . 304 GLU H . 12011 1 214 . 1 1 69 69 GLU C C 13 178.981 0.046 . 1 . . . . . 304 GLU C . 12011 1 215 . 1 1 69 69 GLU CA C 13 59.494 0.043 . 1 . . . . . 304 GLU CA . 12011 1 216 . 1 1 69 69 GLU CB C 13 29.418 0.034 . 1 . . . . . 304 GLU CB . 12011 1 217 . 1 1 69 69 GLU N N 15 118.176 0.042 . 1 . . . . . 304 GLU N . 12011 1 218 . 1 1 70 70 MET H H 1 7.867 0.002 . 1 . . . . . 305 MET H . 12011 1 219 . 1 1 70 70 MET C C 13 178.024 0.001 . 1 . . . . . 305 MET C . 12011 1 220 . 1 1 70 70 MET CA C 13 58.821 0.025 . 1 . . . . . 305 MET CA . 12011 1 221 . 1 1 70 70 MET CB C 13 33.187 0.035 . 1 . . . . . 305 MET CB . 12011 1 222 . 1 1 70 70 MET N N 15 117.120 0.077 . 1 . . . . . 305 MET N . 12011 1 223 . 1 1 71 71 MET H H 1 8.191 0.002 . 1 . . . . . 306 MET H . 12011 1 224 . 1 1 71 71 MET C C 13 178.008 0.015 . 1 . . . . . 306 MET C . 12011 1 225 . 1 1 71 71 MET CA C 13 58.539 0.044 . 1 . . . . . 306 MET CA . 12011 1 226 . 1 1 71 71 MET CB C 13 31.645 0.032 . 1 . . . . . 306 MET CB . 12011 1 227 . 1 1 71 71 MET N N 15 118.893 0.061 . 1 . . . . . 306 MET N . 12011 1 228 . 1 1 72 72 ARG H H 1 8.461 0.002 . 1 . . . . . 307 ARG H . 12011 1 229 . 1 1 72 72 ARG C C 13 179.221 0.022 . 1 . . . . . 307 ARG C . 12011 1 230 . 1 1 72 72 ARG CA C 13 60.577 0.032 . 1 . . . . . 307 ARG CA . 12011 1 231 . 1 1 72 72 ARG CB C 13 29.760 0.061 . 1 . . . . . 307 ARG CB . 12011 1 232 . 1 1 72 72 ARG N N 15 119.691 0.068 . 1 . . . . . 307 ARG N . 12011 1 233 . 1 1 73 73 ASP H H 1 7.591 0.004 . 1 . . . . . 308 ASP H . 12011 1 234 . 1 1 73 73 ASP C C 13 179.124 0.022 . 1 . . . . . 308 ASP C . 12011 1 235 . 1 1 73 73 ASP CA C 13 57.338 0.034 . 1 . . . . . 308 ASP CA . 12011 1 236 . 1 1 73 73 ASP CB C 13 39.880 0.080 . 1 . . . . . 308 ASP CB . 12011 1 237 . 1 1 73 73 ASP N N 15 119.449 0.054 . 1 . . . . . 308 ASP N . 12011 1 238 . 1 1 74 74 ASP H H 1 8.541 0.001 . 1 . . . . . 309 ASP H . 12011 1 239 . 1 1 74 74 ASP C C 13 179.975 0.033 . 1 . . . . . 309 ASP C . 12011 1 240 . 1 1 74 74 ASP CA C 13 57.664 0.090 . 1 . . . . . 309 ASP CA . 12011 1 241 . 1 1 74 74 ASP CB C 13 40.074 0.086 . 1 . . . . . 309 ASP CB . 12011 1 242 . 1 1 74 74 ASP N N 15 122.705 0.052 . 1 . . . . . 309 ASP N . 12011 1 243 . 1 1 75 75 ILE H H 1 8.783 0.003 . 1 . . . . . 310 ILE H . 12011 1 244 . 1 1 75 75 ILE C C 13 178.344 0.039 . 1 . . . . . 310 ILE C . 12011 1 245 . 1 1 75 75 ILE CA C 13 64.987 0.030 . 1 . . . . . 310 ILE CA . 12011 1 246 . 1 1 75 75 ILE CB C 13 37.978 0.069 . 1 . . . . . 310 ILE CB . 12011 1 247 . 1 1 75 75 ILE N N 15 119.157 0.048 . 1 . . . . . 310 ILE N . 12011 1 248 . 1 1 76 76 GLU H H 1 7.851 0.003 . 1 . . . . . 311 GLU H . 12011 1 249 . 1 1 76 76 GLU C C 13 177.494 0.009 . 1 . . . . . 311 GLU C . 12011 1 250 . 1 1 76 76 GLU CA C 13 58.796 0.045 . 1 . . . . . 311 GLU CA . 12011 1 251 . 1 1 76 76 GLU CB C 13 29.216 0.042 . 1 . . . . . 311 GLU CB . 12011 1 252 . 1 1 76 76 GLU N N 15 120.564 0.056 . 1 . . . . . 311 GLU N . 12011 1 253 . 1 1 77 77 ALA H H 1 7.378 0.002 . 1 . . . . . 312 ALA H . 12011 1 254 . 1 1 77 77 ALA C C 13 178.010 0.009 . 1 . . . . . 312 ALA C . 12011 1 255 . 1 1 77 77 ALA CA C 13 52.661 0.067 . 1 . . . . . 312 ALA CA . 12011 1 256 . 1 1 77 77 ALA CB C 13 19.510 0.039 . 1 . . . . . 312 ALA CB . 12011 1 257 . 1 1 77 77 ALA N N 15 117.939 0.072 . 1 . . . . . 312 ALA N . 12011 1 258 . 1 1 78 78 MET H H 1 7.415 0.003 . 1 . . . . . 313 MET H . 12011 1 259 . 1 1 78 78 MET C C 13 173.633 0.000 . 1 . . . . . 313 MET C . 12011 1 260 . 1 1 78 78 MET CA C 13 54.938 0.013 . 1 . . . . . 313 MET CA . 12011 1 261 . 1 1 78 78 MET CB C 13 33.403 0.000 . 1 . . . . . 313 MET CB . 12011 1 262 . 1 1 78 78 MET N N 15 120.538 0.034 . 1 . . . . . 313 MET N . 12011 1 263 . 1 1 80 80 PRO C C 13 176.162 0.015 . 1 . . . . . 315 PRO C . 12011 1 264 . 1 1 80 80 PRO CA C 13 63.645 0.064 . 1 . . . . . 315 PRO CA . 12011 1 265 . 1 1 80 80 PRO CB C 13 31.929 0.001 . 1 . . . . . 315 PRO CB . 12011 1 266 . 1 1 81 81 VAL H H 1 8.281 0.002 . 1 . . . . . 316 VAL H . 12011 1 267 . 1 1 81 81 VAL C C 13 176.407 0.033 . 1 . . . . . 316 VAL C . 12011 1 268 . 1 1 81 81 VAL CA C 13 60.385 0.011 . 1 . . . . . 316 VAL CA . 12011 1 269 . 1 1 81 81 VAL CB C 13 33.421 0.049 . 1 . . . . . 316 VAL CB . 12011 1 270 . 1 1 81 81 VAL N N 15 122.504 0.072 . 1 . . . . . 316 VAL N . 12011 1 271 . 1 1 82 82 ARG H H 1 9.121 0.002 . 1 . . . . . 317 ARG H . 12011 1 272 . 1 1 82 82 ARG C C 13 178.465 0.016 . 1 . . . . . 317 ARG C . 12011 1 273 . 1 1 82 82 ARG CA C 13 56.513 0.044 . 1 . . . . . 317 ARG CA . 12011 1 274 . 1 1 82 82 ARG CB C 13 30.475 0.066 . 1 . . . . . 317 ARG CB . 12011 1 275 . 1 1 82 82 ARG N N 15 127.219 0.032 . 1 . . . . . 317 ARG N . 12011 1 276 . 1 1 83 83 VAL H H 1 8.755 0.002 . 1 . . . . . 318 VAL H . 12011 1 277 . 1 1 83 83 VAL C C 13 178.035 0.012 . 1 . . . . . 318 VAL C . 12011 1 278 . 1 1 83 83 VAL CA C 13 67.192 0.081 . 1 . . . . . 318 VAL CA . 12011 1 279 . 1 1 83 83 VAL CB C 13 31.490 0.065 . 1 . . . . . 318 VAL CB . 12011 1 280 . 1 1 83 83 VAL N N 15 124.769 0.050 . 1 . . . . . 318 VAL N . 12011 1 281 . 1 1 84 84 ALA H H 1 8.763 0.004 . 1 . . . . . 319 ALA H . 12011 1 282 . 1 1 84 84 ALA C C 13 180.820 0.017 . 1 . . . . . 319 ALA C . 12011 1 283 . 1 1 84 84 ALA CA C 13 55.080 0.028 . 1 . . . . . 319 ALA CA . 12011 1 284 . 1 1 84 84 ALA CB C 13 18.430 0.015 . 1 . . . . . 319 ALA CB . 12011 1 285 . 1 1 84 84 ALA N N 15 120.139 0.073 . 1 . . . . . 319 ALA N . 12011 1 286 . 1 1 85 85 ASP H H 1 7.258 0.003 . 1 . . . . . 320 ASP H . 12011 1 287 . 1 1 85 85 ASP C C 13 179.203 0.005 . 1 . . . . . 320 ASP C . 12011 1 288 . 1 1 85 85 ASP CA C 13 56.567 0.014 . 1 . . . . . 320 ASP CA . 12011 1 289 . 1 1 85 85 ASP CB C 13 40.638 0.023 . 1 . . . . . 320 ASP CB . 12011 1 290 . 1 1 85 85 ASP N N 15 117.154 0.048 . 1 . . . . . 320 ASP N . 12011 1 291 . 1 1 86 86 VAL H H 1 7.953 0.003 . 1 . . . . . 321 VAL H . 12011 1 292 . 1 1 86 86 VAL C C 13 177.987 0.019 . 1 . . . . . 321 VAL C . 12011 1 293 . 1 1 86 86 VAL CA C 13 67.353 0.036 . 1 . . . . . 321 VAL CA . 12011 1 294 . 1 1 86 86 VAL CB C 13 31.565 0.006 . 1 . . . . . 321 VAL CB . 12011 1 295 . 1 1 86 86 VAL N N 15 124.057 0.078 . 1 . . . . . 321 VAL N . 12011 1 296 . 1 1 87 87 GLU H H 1 8.446 0.002 . 1 . . . . . 322 GLU H . 12011 1 297 . 1 1 87 87 GLU C C 13 179.211 0.018 . 1 . . . . . 322 GLU C . 12011 1 298 . 1 1 87 87 GLU CA C 13 59.675 0.018 . 1 . . . . . 322 GLU CA . 12011 1 299 . 1 1 87 87 GLU CB C 13 29.263 0.037 . 1 . . . . . 322 GLU CB . 12011 1 300 . 1 1 87 87 GLU N N 15 119.331 0.034 . 1 . . . . . 322 GLU N . 12011 1 301 . 1 1 88 88 ALA H H 1 7.692 0.002 . 1 . . . . . 323 ALA H . 12011 1 302 . 1 1 88 88 ALA C C 13 180.299 0.024 . 1 . . . . . 323 ALA C . 12011 1 303 . 1 1 88 88 ALA CA C 13 55.156 0.033 . 1 . . . . . 323 ALA CA . 12011 1 304 . 1 1 88 88 ALA CB C 13 18.162 0.005 . 1 . . . . . 323 ALA CB . 12011 1 305 . 1 1 88 88 ALA N N 15 120.088 0.063 . 1 . . . . . 323 ALA N . 12011 1 306 . 1 1 89 89 ALA H H 1 7.691 0.002 . 1 . . . . . 324 ALA H . 12011 1 307 . 1 1 89 89 ALA C C 13 179.053 0.003 . 1 . . . . . 324 ALA C . 12011 1 308 . 1 1 89 89 ALA CA C 13 55.197 0.061 . 1 . . . . . 324 ALA CA . 12011 1 309 . 1 1 89 89 ALA CB C 13 19.044 0.007 . 1 . . . . . 324 ALA CB . 12011 1 310 . 1 1 89 89 ALA N N 15 123.060 0.046 . 1 . . . . . 324 ALA N . 12011 1 311 . 1 1 90 90 GLN H H 1 8.512 0.002 . 1 . . . . . 325 GLN H . 12011 1 312 . 1 1 90 90 GLN C C 13 178.812 0.029 . 1 . . . . . 325 GLN C . 12011 1 313 . 1 1 90 90 GLN CA C 13 59.220 0.046 . 1 . . . . . 325 GLN CA . 12011 1 314 . 1 1 90 90 GLN CB C 13 28.041 0.028 . 1 . . . . . 325 GLN CB . 12011 1 315 . 1 1 90 90 GLN N N 15 117.243 0.058 . 1 . . . . . 325 GLN N . 12011 1 316 . 1 1 91 91 LYS H H 1 8.031 0.003 . 1 . . . . . 326 LYS H . 12011 1 317 . 1 1 91 91 LYS C C 13 179.601 0.009 . 1 . . . . . 326 LYS C . 12011 1 318 . 1 1 91 91 LYS CA C 13 60.133 0.033 . 1 . . . . . 326 LYS CA . 12011 1 319 . 1 1 91 91 LYS CB C 13 32.435 0.029 . 1 . . . . . 326 LYS CB . 12011 1 320 . 1 1 91 91 LYS N N 15 117.542 0.041 . 1 . . . . . 326 LYS N . 12011 1 321 . 1 1 92 92 GLU H H 1 7.809 0.002 . 1 . . . . . 327 GLU H . 12011 1 322 . 1 1 92 92 GLU C C 13 179.384 0.025 . 1 . . . . . 327 GLU C . 12011 1 323 . 1 1 92 92 GLU CA C 13 59.596 0.067 . 1 . . . . . 327 GLU CA . 12011 1 324 . 1 1 92 92 GLU CB C 13 29.200 0.030 . 1 . . . . . 327 GLU CB . 12011 1 325 . 1 1 92 92 GLU N N 15 121.198 0.050 . 1 . . . . . 327 GLU N . 12011 1 326 . 1 1 93 93 ILE H H 1 8.007 0.003 . 1 . . . . . 328 ILE H . 12011 1 327 . 1 1 93 93 ILE C C 13 177.756 0.038 . 1 . . . . . 328 ILE C . 12011 1 328 . 1 1 93 93 ILE CA C 13 66.325 0.083 . 1 . . . . . 328 ILE CA . 12011 1 329 . 1 1 93 93 ILE CB C 13 37.241 0.069 . 1 . . . . . 328 ILE CB . 12011 1 330 . 1 1 93 93 ILE N N 15 119.221 0.022 . 1 . . . . . 328 ILE N . 12011 1 331 . 1 1 94 94 LEU H H 1 8.678 0.005 . 1 . . . . . 329 LEU H . 12011 1 332 . 1 1 94 94 LEU C C 13 178.374 0.010 . 1 . . . . . 329 LEU C . 12011 1 333 . 1 1 94 94 LEU CA C 13 57.924 0.054 . 1 . . . . . 329 LEU CA . 12011 1 334 . 1 1 94 94 LEU CB C 13 41.562 0.014 . 1 . . . . . 329 LEU CB . 12011 1 335 . 1 1 94 94 LEU N N 15 120.028 0.062 . 1 . . . . . 329 LEU N . 12011 1 336 . 1 1 95 95 ALA H H 1 8.089 0.003 . 1 . . . . . 330 ALA H . 12011 1 337 . 1 1 95 95 ALA C C 13 181.306 0.033 . 1 . . . . . 330 ALA C . 12011 1 338 . 1 1 95 95 ALA CA C 13 55.409 0.071 . 1 . . . . . 330 ALA CA . 12011 1 339 . 1 1 95 95 ALA CB C 13 17.748 0.017 . 1 . . . . . 330 ALA CB . 12011 1 340 . 1 1 95 95 ALA N N 15 121.807 0.038 . 1 . . . . . 330 ALA N . 12011 1 341 . 1 1 96 96 ILE H H 1 7.738 0.005 . 1 . . . . . 331 ILE H . 12011 1 342 . 1 1 96 96 ILE C C 13 177.905 0.022 . 1 . . . . . 331 ILE C . 12011 1 343 . 1 1 96 96 ILE CA C 13 65.522 0.050 . 1 . . . . . 331 ILE CA . 12011 1 344 . 1 1 96 96 ILE CB C 13 38.629 0.050 . 1 . . . . . 331 ILE CB . 12011 1 345 . 1 1 96 96 ILE N N 15 120.852 0.069 . 1 . . . . . 331 ILE N . 12011 1 346 . 1 1 97 97 ALA H H 1 8.574 0.002 . 1 . . . . . 332 ALA H . 12011 1 347 . 1 1 97 97 ALA C C 13 179.153 0.066 . 1 . . . . . 332 ALA C . 12011 1 348 . 1 1 97 97 ALA CA C 13 55.145 0.047 . 1 . . . . . 332 ALA CA . 12011 1 349 . 1 1 97 97 ALA CB C 13 17.550 0.004 . 1 . . . . . 332 ALA CB . 12011 1 350 . 1 1 97 97 ALA N N 15 121.881 0.037 . 1 . . . . . 332 ALA N . 12011 1 351 . 1 1 98 98 ARG H H 1 8.726 0.005 . 1 . . . . . 333 ARG H . 12011 1 352 . 1 1 98 98 ARG C C 13 178.152 0.007 . 1 . . . . . 333 ARG C . 12011 1 353 . 1 1 98 98 ARG CA C 13 59.654 0.026 . 1 . . . . . 333 ARG CA . 12011 1 354 . 1 1 98 98 ARG CB C 13 30.031 0.007 . 1 . . . . . 333 ARG CB . 12011 1 355 . 1 1 98 98 ARG N N 15 116.958 0.071 . 1 . . . . . 333 ARG N . 12011 1 356 . 1 1 99 99 ARG H H 1 7.653 0.002 . 1 . . . . . 334 ARG H . 12011 1 357 . 1 1 99 99 ARG C C 13 180.052 0.042 . 1 . . . . . 334 ARG C . 12011 1 358 . 1 1 99 99 ARG CA C 13 59.689 0.039 . 1 . . . . . 334 ARG CA . 12011 1 359 . 1 1 99 99 ARG CB C 13 29.549 0.021 . 1 . . . . . 334 ARG CB . 12011 1 360 . 1 1 99 99 ARG N N 15 119.973 0.037 . 1 . . . . . 334 ARG N . 12011 1 361 . 1 1 100 100 MET H H 1 8.302 0.002 . 1 . . . . . 335 MET H . 12011 1 362 . 1 1 100 100 MET C C 13 178.720 0.007 . 1 . . . . . 335 MET C . 12011 1 363 . 1 1 100 100 MET CA C 13 59.535 0.049 . 1 . . . . . 335 MET CA . 12011 1 364 . 1 1 100 100 MET CB C 13 33.856 0.080 . 1 . . . . . 335 MET CB . 12011 1 365 . 1 1 100 100 MET N N 15 119.393 0.054 . 1 . . . . . 335 MET N . 12011 1 366 . 1 1 101 101 ALA H H 1 8.833 0.008 . 1 . . . . . 336 ALA H . 12011 1 367 . 1 1 101 101 ALA C C 13 182.136 0.002 . 1 . . . . . 336 ALA C . 12011 1 368 . 1 1 101 101 ALA CA C 13 54.901 0.030 . 1 . . . . . 336 ALA CA . 12011 1 369 . 1 1 101 101 ALA CB C 13 17.799 0.018 . 1 . . . . . 336 ALA CB . 12011 1 370 . 1 1 101 101 ALA N N 15 124.621 0.041 . 1 . . . . . 336 ALA N . 12011 1 371 . 1 1 102 102 ASP H H 1 8.663 0.003 . 1 . . . . . 337 ASP H . 12011 1 372 . 1 1 102 102 ASP C C 13 177.453 0.003 . 1 . . . . . 337 ASP C . 12011 1 373 . 1 1 102 102 ASP CA C 13 57.119 0.022 . 1 . . . . . 337 ASP CA . 12011 1 374 . 1 1 102 102 ASP CB C 13 40.213 0.033 . 1 . . . . . 337 ASP CB . 12011 1 375 . 1 1 102 102 ASP N N 15 121.780 0.041 . 1 . . . . . 337 ASP N . 12011 1 376 . 1 1 103 103 ALA H H 1 7.479 0.002 . 1 . . . . . 338 ALA H . 12011 1 377 . 1 1 103 103 ALA C C 13 177.759 0.029 . 1 . . . . . 338 ALA C . 12011 1 378 . 1 1 103 103 ALA CA C 13 52.185 0.073 . 1 . . . . . 338 ALA CA . 12011 1 379 . 1 1 103 103 ALA CB C 13 19.304 0.030 . 1 . . . . . 338 ALA CB . 12011 1 380 . 1 1 103 103 ALA N N 15 119.235 0.034 . 1 . . . . . 338 ALA N . 12011 1 381 . 1 1 104 104 GLY H H 1 7.973 0.003 . 1 . . . . . 339 GLY H . 12011 1 382 . 1 1 104 104 GLY C C 13 175.010 0.005 . 1 . . . . . 339 GLY C . 12011 1 383 . 1 1 104 104 GLY CA C 13 45.669 0.012 . 1 . . . . . 339 GLY CA . 12011 1 384 . 1 1 104 104 GLY N N 15 107.048 0.115 . 1 . . . . . 339 GLY N . 12011 1 385 . 1 1 105 105 GLU H H 1 8.209 0.003 . 1 . . . . . 340 GLU H . 12011 1 386 . 1 1 105 105 GLU C C 13 175.046 0.015 . 1 . . . . . 340 GLU C . 12011 1 387 . 1 1 105 105 GLU CA C 13 56.645 0.030 . 1 . . . . . 340 GLU CA . 12011 1 388 . 1 1 105 105 GLU CB C 13 31.208 0.044 . 1 . . . . . 340 GLU CB . 12011 1 389 . 1 1 105 105 GLU N N 15 117.218 0.056 . 1 . . . . . 340 GLU N . 12011 1 390 . 1 1 106 106 LEU H H 1 7.096 0.003 . 1 . . . . . 341 LEU H . 12011 1 391 . 1 1 106 106 LEU C C 13 174.437 0.012 . 1 . . . . . 341 LEU C . 12011 1 392 . 1 1 106 106 LEU CA C 13 53.908 0.038 . 1 . . . . . 341 LEU CA . 12011 1 393 . 1 1 106 106 LEU CB C 13 45.409 0.044 . 1 . . . . . 341 LEU CB . 12011 1 394 . 1 1 106 106 LEU N N 15 116.945 0.062 . 1 . . . . . 341 LEU N . 12011 1 395 . 1 1 107 107 MET H H 1 8.947 0.006 . 1 . . . . . 342 MET H . 12011 1 396 . 1 1 107 107 MET C C 13 175.007 0.012 . 1 . . . . . 342 MET C . 12011 1 397 . 1 1 107 107 MET CA C 13 54.395 0.039 . 1 . . . . . 342 MET CA . 12011 1 398 . 1 1 107 107 MET CB C 13 33.072 0.038 . 1 . . . . . 342 MET CB . 12011 1 399 . 1 1 107 107 MET N N 15 123.872 0.065 . 1 . . . . . 342 MET N . 12011 1 400 . 1 1 108 108 LEU H H 1 8.516 0.002 . 1 . . . . . 343 LEU H . 12011 1 401 . 1 1 108 108 LEU C C 13 176.701 0.019 . 1 . . . . . 343 LEU C . 12011 1 402 . 1 1 108 108 LEU CA C 13 54.359 0.058 . 1 . . . . . 343 LEU CA . 12011 1 403 . 1 1 108 108 LEU CB C 13 41.840 0.012 . 1 . . . . . 343 LEU CB . 12011 1 404 . 1 1 108 108 LEU N N 15 124.190 0.076 . 1 . . . . . 343 LEU N . 12011 1 405 . 1 1 109 109 SER H H 1 8.139 0.012 . 1 . . . . . 344 SER H . 12011 1 406 . 1 1 109 109 SER C C 13 174.826 0.014 . 1 . . . . . 344 SER C . 12011 1 407 . 1 1 109 109 SER CA C 13 58.300 0.049 . 1 . . . . . 344 SER CA . 12011 1 408 . 1 1 109 109 SER CB C 13 64.122 0.018 . 1 . . . . . 344 SER CB . 12011 1 409 . 1 1 109 109 SER N N 15 115.526 0.118 . 1 . . . . . 344 SER N . 12011 1 410 . 1 1 110 110 GLY H H 1 8.584 0.001 . 1 . . . . . 345 GLY H . 12011 1 411 . 1 1 110 110 GLY C C 13 174.680 0.013 . 1 . . . . . 345 GLY C . 12011 1 412 . 1 1 110 110 GLY CA C 13 45.448 0.014 . 1 . . . . . 345 GLY CA . 12011 1 413 . 1 1 110 110 GLY N N 15 110.441 0.056 . 1 . . . . . 345 GLY N . 12011 1 414 . 1 1 111 111 GLY H H 1 8.421 0.003 . 1 . . . . . 346 GLY H . 12011 1 415 . 1 1 111 111 GLY C C 13 174.037 0.002 . 1 . . . . . 346 GLY C . 12011 1 416 . 1 1 111 111 GLY CA C 13 45.224 0.027 . 1 . . . . . 346 GLY CA . 12011 1 417 . 1 1 111 111 GLY N N 15 108.850 0.024 . 1 . . . . . 346 GLY N . 12011 1 418 . 1 1 112 112 ALA H H 1 8.327 0.002 . 1 . . . . . 347 ALA H . 12011 1 419 . 1 1 112 112 ALA C C 13 177.624 0.006 . 1 . . . . . 347 ALA C . 12011 1 420 . 1 1 112 112 ALA CA C 13 52.726 0.036 . 1 . . . . . 347 ALA CA . 12011 1 421 . 1 1 112 112 ALA CB C 13 19.331 0.007 . 1 . . . . . 347 ALA CB . 12011 1 422 . 1 1 112 112 ALA N N 15 123.655 0.069 . 1 . . . . . 347 ALA N . 12011 1 423 . 1 1 113 113 ASP H H 1 8.351 0.002 . 1 . . . . . 348 ASP H . 12011 1 424 . 1 1 113 113 ASP C C 13 176.231 0.002 . 1 . . . . . 348 ASP C . 12011 1 425 . 1 1 113 113 ASP CA C 13 54.622 0.042 . 1 . . . . . 348 ASP CA . 12011 1 426 . 1 1 113 113 ASP CB C 13 41.113 0.050 . 1 . . . . . 348 ASP CB . 12011 1 427 . 1 1 113 113 ASP N N 15 119.088 0.065 . 1 . . . . . 348 ASP N . 12011 1 428 . 1 1 114 114 GLU H H 1 8.191 0.006 . 1 . . . . . 349 GLU H . 12011 1 429 . 1 1 114 114 GLU C C 13 175.952 0.025 . 1 . . . . . 349 GLU C . 12011 1 430 . 1 1 114 114 GLU CA C 13 56.797 0.020 . 1 . . . . . 349 GLU CA . 12011 1 431 . 1 1 114 114 GLU CB C 13 30.367 0.011 . 1 . . . . . 349 GLU CB . 12011 1 432 . 1 1 114 114 GLU N N 15 120.498 0.036 . 1 . . . . . 349 GLU N . 12011 1 433 . 1 1 115 115 PHE H H 1 8.238 0.002 . 1 . . . . . 350 PHE H . 12011 1 434 . 1 1 115 115 PHE C C 13 174.767 0.002 . 1 . . . . . 350 PHE C . 12011 1 435 . 1 1 115 115 PHE CA C 13 57.509 0.051 . 1 . . . . . 350 PHE CA . 12011 1 436 . 1 1 115 115 PHE CB C 13 39.402 0.038 . 1 . . . . . 350 PHE CB . 12011 1 437 . 1 1 115 115 PHE N N 15 120.358 0.041 . 1 . . . . . 350 PHE N . 12011 1 438 . 1 1 116 116 LEU H H 1 7.741 0.005 . 1 . . . . . 351 LEU H . 12011 1 439 . 1 1 116 116 LEU C C 13 182.389 0.000 . 1 . . . . . 351 LEU C . 12011 1 440 . 1 1 116 116 LEU CA C 13 56.807 0.026 . 1 . . . . . 351 LEU CA . 12011 1 441 . 1 1 116 116 LEU CB C 13 43.443 0.000 . 1 . . . . . 351 LEU CB . 12011 1 442 . 1 1 116 116 LEU N N 15 128.484 0.009 . 1 . . . . . 351 LEU N . 12011 1 stop_ save_