data_12010 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12010 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for FliGc 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 . . . . 12010 2 Atsushi Hijikata . . . . 12010 3 Yuuki Nishino . . . . 12010 4 Mizuki Gohara . . . . 12010 5 Yasuhiro Onoue . . . . 12010 6 Seiji Kojima . . . . 12010 7 Chojiro Kojima . . . . 12010 8 Tsuyoshi Shirai . . . . 12010 9 Masatsune Kainosho . . . . 12010 10 Michio Homma . . . . 12010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 12010 '15N chemical shifts' 96 12010 '1H chemical shifts' 96 12010 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 . 12010 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 12011 'Backbone 1H, 13C, 15N chemical shift assignments for FliGc A282T mutated protein' 12010 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12010 _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 . . . . 12010 1 2 Atsushi Hijikata . . . . 12010 1 3 Yuuki Nishino . . . . 12010 1 4 Mizuki Gohara . . . . 12010 1 5 Yasuhiro Onoue . . . . 12010 1 6 Seiji Kojima . . . . 12010 1 7 Chojiro Kojima . . . . 12010 1 8 Tsuyoshi Shirai . . . . 12010 1 9 Masatsune Kainosho . . . . 12010 1 10 Michio Homma . . . . 12010 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12010 _Assembly.ID 1 _Assembly.Name 'flagellar protein FliGc' _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' 1 $flagellar_protein_FliGc A . yes native no no . . . 12010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_flagellar_protein_FliGc _Entity.Sf_category entity _Entity.Sf_framecode flagellar_protein_FliGc _Entity.Entry_ID 12010 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name flagellar_protein_FliGc _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 QDVLQKALKGADDSLREKVF 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 . 12010 1 2 . ASN . 12010 1 3 . HIS . 12010 1 4 . LYS . 12010 1 5 . VAL . 12010 1 6 . HIS . 12010 1 7 . HIS . 12010 1 8 . HIS . 12010 1 9 . HIS . 12010 1 10 . HIS . 12010 1 11 . HIS . 12010 1 12 . ILE . 12010 1 13 . GLU . 12010 1 14 . GLY . 12010 1 15 . ARG . 12010 1 16 . HIS . 12010 1 17 . MET . 12010 1 18 253 MET . 12010 1 19 254 PHE . 12010 1 20 255 VAL . 12010 1 21 256 PHE . 12010 1 22 257 GLU . 12010 1 23 258 ASN . 12010 1 24 259 LEU . 12010 1 25 260 VAL . 12010 1 26 261 GLU . 12010 1 27 262 VAL . 12010 1 28 263 ASP . 12010 1 29 264 ASP . 12010 1 30 265 GLN . 12010 1 31 266 GLY . 12010 1 32 267 ILE . 12010 1 33 268 GLN . 12010 1 34 269 LYS . 12010 1 35 270 LEU . 12010 1 36 271 LEU . 12010 1 37 272 ARG . 12010 1 38 273 ASP . 12010 1 39 274 VAL . 12010 1 40 275 PRO . 12010 1 41 276 GLN . 12010 1 42 277 ASP . 12010 1 43 278 VAL . 12010 1 44 279 LEU . 12010 1 45 280 GLN . 12010 1 46 281 LYS . 12010 1 47 282 ALA . 12010 1 48 283 LEU . 12010 1 49 284 LYS . 12010 1 50 285 GLY . 12010 1 51 286 ALA . 12010 1 52 287 ASP . 12010 1 53 288 ASP . 12010 1 54 289 SER . 12010 1 55 290 LEU . 12010 1 56 291 ARG . 12010 1 57 292 GLU . 12010 1 58 293 LYS . 12010 1 59 294 VAL . 12010 1 60 295 PHE . 12010 1 61 296 LYS . 12010 1 62 297 ASN . 12010 1 63 298 MET . 12010 1 64 299 SER . 12010 1 65 300 LYS . 12010 1 66 301 ARG . 12010 1 67 302 ALA . 12010 1 68 303 ALA . 12010 1 69 304 GLU . 12010 1 70 305 MET . 12010 1 71 306 MET . 12010 1 72 307 ARG . 12010 1 73 308 ASP . 12010 1 74 309 ASP . 12010 1 75 310 ILE . 12010 1 76 311 GLU . 12010 1 77 312 ALA . 12010 1 78 313 MET . 12010 1 79 314 PRO . 12010 1 80 315 PRO . 12010 1 81 316 VAL . 12010 1 82 317 ARG . 12010 1 83 318 VAL . 12010 1 84 319 ALA . 12010 1 85 320 ASP . 12010 1 86 321 VAL . 12010 1 87 322 GLU . 12010 1 88 323 ALA . 12010 1 89 324 ALA . 12010 1 90 325 GLN . 12010 1 91 326 LYS . 12010 1 92 327 GLU . 12010 1 93 328 ILE . 12010 1 94 329 LEU . 12010 1 95 330 ALA . 12010 1 96 331 ILE . 12010 1 97 332 ALA . 12010 1 98 333 ARG . 12010 1 99 334 ARG . 12010 1 100 335 MET . 12010 1 101 336 ALA . 12010 1 102 337 ASP . 12010 1 103 338 ALA . 12010 1 104 339 GLY . 12010 1 105 340 GLU . 12010 1 106 341 LEU . 12010 1 107 342 MET . 12010 1 108 343 LEU . 12010 1 109 344 SER . 12010 1 110 345 GLY . 12010 1 111 346 GLY . 12010 1 112 347 ALA . 12010 1 113 348 ASP . 12010 1 114 349 GLU . 12010 1 115 350 PHE . 12010 1 116 351 LEU . 12010 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 12010 1 . ASN 2 2 12010 1 . HIS 3 3 12010 1 . LYS 4 4 12010 1 . VAL 5 5 12010 1 . HIS 6 6 12010 1 . HIS 7 7 12010 1 . HIS 8 8 12010 1 . HIS 9 9 12010 1 . HIS 10 10 12010 1 . HIS 11 11 12010 1 . ILE 12 12 12010 1 . GLU 13 13 12010 1 . GLY 14 14 12010 1 . ARG 15 15 12010 1 . HIS 16 16 12010 1 . MET 17 17 12010 1 . MET 18 18 12010 1 . PHE 19 19 12010 1 . VAL 20 20 12010 1 . PHE 21 21 12010 1 . GLU 22 22 12010 1 . ASN 23 23 12010 1 . LEU 24 24 12010 1 . VAL 25 25 12010 1 . GLU 26 26 12010 1 . VAL 27 27 12010 1 . ASP 28 28 12010 1 . ASP 29 29 12010 1 . GLN 30 30 12010 1 . GLY 31 31 12010 1 . ILE 32 32 12010 1 . GLN 33 33 12010 1 . LYS 34 34 12010 1 . LEU 35 35 12010 1 . LEU 36 36 12010 1 . ARG 37 37 12010 1 . ASP 38 38 12010 1 . VAL 39 39 12010 1 . PRO 40 40 12010 1 . GLN 41 41 12010 1 . ASP 42 42 12010 1 . VAL 43 43 12010 1 . LEU 44 44 12010 1 . GLN 45 45 12010 1 . LYS 46 46 12010 1 . ALA 47 47 12010 1 . LEU 48 48 12010 1 . LYS 49 49 12010 1 . GLY 50 50 12010 1 . ALA 51 51 12010 1 . ASP 52 52 12010 1 . ASP 53 53 12010 1 . SER 54 54 12010 1 . LEU 55 55 12010 1 . ARG 56 56 12010 1 . GLU 57 57 12010 1 . LYS 58 58 12010 1 . VAL 59 59 12010 1 . PHE 60 60 12010 1 . LYS 61 61 12010 1 . ASN 62 62 12010 1 . MET 63 63 12010 1 . SER 64 64 12010 1 . LYS 65 65 12010 1 . ARG 66 66 12010 1 . ALA 67 67 12010 1 . ALA 68 68 12010 1 . GLU 69 69 12010 1 . MET 70 70 12010 1 . MET 71 71 12010 1 . ARG 72 72 12010 1 . ASP 73 73 12010 1 . ASP 74 74 12010 1 . ILE 75 75 12010 1 . GLU 76 76 12010 1 . ALA 77 77 12010 1 . MET 78 78 12010 1 . PRO 79 79 12010 1 . PRO 80 80 12010 1 . VAL 81 81 12010 1 . ARG 82 82 12010 1 . VAL 83 83 12010 1 . ALA 84 84 12010 1 . ASP 85 85 12010 1 . VAL 86 86 12010 1 . GLU 87 87 12010 1 . ALA 88 88 12010 1 . ALA 89 89 12010 1 . GLN 90 90 12010 1 . LYS 91 91 12010 1 . GLU 92 92 12010 1 . ILE 93 93 12010 1 . LEU 94 94 12010 1 . ALA 95 95 12010 1 . ILE 96 96 12010 1 . ALA 97 97 12010 1 . ARG 98 98 12010 1 . ARG 99 99 12010 1 . MET 100 100 12010 1 . ALA 101 101 12010 1 . ASP 102 102 12010 1 . ALA 103 103 12010 1 . GLY 104 104 12010 1 . GLU 105 105 12010 1 . LEU 106 106 12010 1 . MET 107 107 12010 1 . LEU 108 108 12010 1 . SER 109 109 12010 1 . GLY 110 110 12010 1 . GLY 111 111 12010 1 . ALA 112 112 12010 1 . ASP 113 113 12010 1 . GLU 114 114 12010 1 . PHE 115 115 12010 1 . LEU 116 116 12010 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 12010 _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 . 663 organism . 'Vibrio alginolyticus' 'Vibrio alginolyticus' . . Bacteria . Vibrio alginolyticus . . . . . . . . . . . . . 12010 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 12010 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . 'pCold I' . . . 12010 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12010 _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 [U-15N] . . 1 $flagellar_protein_FliGc . protein 0.9 . . mM . . . . 12010 1 2 Tris-HCl 'natural abundance' . . . . . buffer 50 . . mM . . . . 12010 1 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 12010 1 4 DSS 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 12010 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 12010 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 12010 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 12010 _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 '[U-13C; U-15N]' . . 1 $flagellar_protein_FliGc . protein 0.9 . . mM . . . . 12010 2 2 Tris-HCl 'natural abundance' . . . . . buffer 50 . . mM . . . . 12010 2 3 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 12010 2 4 DSS 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 12010 2 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 12010 2 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 12010 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 12010 _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 12010 1 pH 7.0 . pH 12010 1 pressure 1 . atm 12010 1 temperature 288 . K 12010 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 12010 _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' . . 12010 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12010 1 processing 12010 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 12010 _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 . . 12010 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 12010 2 'peak picking' 12010 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 12010 _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' . . 12010 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 12010 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 12010 _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 12010 _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 . . . 12010 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 12010 _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 . . . . . . . . . . . . . . . . 12010 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 1 7 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12010 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 12010 _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 . . . . . 12010 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12010 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12010 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 12010 _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 12010 1 2 '3D HNCACB' 2 $sample_2 isotropic 12010 1 3 '3D CBCA(CO)NH' 2 $sample_2 isotropic 12010 1 4 '3D HNCA' 2 $sample_2 isotropic 12010 1 5 '3D HN(CO)CA' 2 $sample_2 isotropic 12010 1 6 '3D HNCO' 2 $sample_2 isotropic 12010 1 7 '3D HN(CA)CO' 2 $sample_2 isotropic 12010 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 18 18 MET H H 1 8.473 0.002 . 1 . . . . . 253 MET H . 12010 1 2 . 1 1 18 18 MET C C 13 175.067 0.011 . 1 . . . . . 253 MET C . 12010 1 3 . 1 1 18 18 MET CA C 13 54.948 0.019 . 1 . . . . . 253 MET CA . 12010 1 4 . 1 1 18 18 MET CB C 13 32.128 0.000 . 1 . . . . . 253 MET CB . 12010 1 5 . 1 1 18 18 MET N N 15 119.931 0.049 . 1 . . . . . 253 MET N . 12010 1 6 . 1 1 19 19 PHE H H 1 8.054 0.001 . 1 . . . . . 254 PHE H . 12010 1 7 . 1 1 19 19 PHE C C 13 174.982 0.038 . 1 . . . . . 254 PHE C . 12010 1 8 . 1 1 19 19 PHE CA C 13 58.541 0.014 . 1 . . . . . 254 PHE CA . 12010 1 9 . 1 1 19 19 PHE CB C 13 39.894 0.015 . 1 . . . . . 254 PHE CB . 12010 1 10 . 1 1 19 19 PHE N N 15 123.250 0.038 . 1 . . . . . 254 PHE N . 12010 1 11 . 1 1 20 20 VAL H H 1 8.051 0.004 . 1 . . . . . 255 VAL H . 12010 1 12 . 1 1 20 20 VAL C C 13 176.440 0.015 . 1 . . . . . 255 VAL C . 12010 1 13 . 1 1 20 20 VAL CA C 13 59.948 0.038 . 1 . . . . . 255 VAL CA . 12010 1 14 . 1 1 20 20 VAL CB C 13 34.449 0.000 . 1 . . . . . 255 VAL CB . 12010 1 15 . 1 1 20 20 VAL N N 15 119.314 0.076 . 1 . . . . . 255 VAL N . 12010 1 16 . 1 1 21 21 PHE H H 1 9.140 0.008 . 1 . . . . . 256 PHE H . 12010 1 17 . 1 1 21 21 PHE C C 13 176.082 0.025 . 1 . . . . . 256 PHE C . 12010 1 18 . 1 1 21 21 PHE CA C 13 63.169 0.062 . 1 . . . . . 256 PHE CA . 12010 1 19 . 1 1 21 21 PHE CB C 13 39.654 0.078 . 1 . . . . . 256 PHE CB . 12010 1 20 . 1 1 21 21 PHE N N 15 123.663 0.058 . 1 . . . . . 256 PHE N . 12010 1 21 . 1 1 22 22 GLU H H 1 9.168 0.005 . 1 . . . . . 257 GLU H . 12010 1 22 . 1 1 22 22 GLU C C 13 177.962 0.004 . 1 . . . . . 257 GLU C . 12010 1 23 . 1 1 22 22 GLU CA C 13 59.585 0.090 . 1 . . . . . 257 GLU CA . 12010 1 24 . 1 1 22 22 GLU CB C 13 28.397 0.013 . 1 . . . . . 257 GLU CB . 12010 1 25 . 1 1 22 22 GLU N N 15 113.718 0.053 . 1 . . . . . 257 GLU N . 12010 1 26 . 1 1 23 23 ASN H H 1 7.850 0.002 . 1 . . . . . 258 ASN H . 12010 1 27 . 1 1 23 23 ASN C C 13 176.502 0.034 . 1 . . . . . 258 ASN C . 12010 1 28 . 1 1 23 23 ASN CA C 13 54.886 0.069 . 1 . . . . . 258 ASN CA . 12010 1 29 . 1 1 23 23 ASN CB C 13 38.764 0.059 . 1 . . . . . 258 ASN CB . 12010 1 30 . 1 1 23 23 ASN N N 15 115.915 0.029 . 1 . . . . . 258 ASN N . 12010 1 31 . 1 1 24 24 LEU H H 1 8.012 0.002 . 1 . . . . . 259 LEU H . 12010 1 32 . 1 1 24 24 LEU C C 13 177.355 0.011 . 1 . . . . . 259 LEU C . 12010 1 33 . 1 1 24 24 LEU CA C 13 57.820 0.047 . 1 . . . . . 259 LEU CA . 12010 1 34 . 1 1 24 24 LEU CB C 13 41.293 0.006 . 1 . . . . . 259 LEU CB . 12010 1 35 . 1 1 24 24 LEU N N 15 120.771 0.059 . 1 . . . . . 259 LEU N . 12010 1 36 . 1 1 25 25 VAL H H 1 6.892 0.001 . 1 . . . . . 260 VAL H . 12010 1 37 . 1 1 25 25 VAL C C 13 175.588 0.014 . 1 . . . . . 260 VAL C . 12010 1 38 . 1 1 25 25 VAL CA C 13 64.419 0.041 . 1 . . . . . 260 VAL CA . 12010 1 39 . 1 1 25 25 VAL CB C 13 31.780 0.031 . 1 . . . . . 260 VAL CB . 12010 1 40 . 1 1 25 25 VAL N N 15 111.130 0.074 . 1 . . . . . 260 VAL N . 12010 1 41 . 1 1 26 26 GLU H H 1 7.602 0.002 . 1 . . . . . 261 GLU H . 12010 1 42 . 1 1 26 26 GLU C C 13 176.991 0.030 . 1 . . . . . 261 GLU C . 12010 1 43 . 1 1 26 26 GLU CA C 13 56.096 0.072 . 1 . . . . . 261 GLU CA . 12010 1 44 . 1 1 26 26 GLU CB C 13 30.067 0.015 . 1 . . . . . 261 GLU CB . 12010 1 45 . 1 1 26 26 GLU N N 15 117.912 0.082 . 1 . . . . . 261 GLU N . 12010 1 46 . 1 1 27 27 VAL H H 1 7.256 0.002 . 1 . . . . . 262 VAL H . 12010 1 47 . 1 1 27 27 VAL C C 13 174.689 0.011 . 1 . . . . . 262 VAL C . 12010 1 48 . 1 1 27 27 VAL CA C 13 62.583 0.033 . 1 . . . . . 262 VAL CA . 12010 1 49 . 1 1 27 27 VAL CB C 13 31.835 0.024 . 1 . . . . . 262 VAL CB . 12010 1 50 . 1 1 27 27 VAL N N 15 122.045 0.041 . 1 . . . . . 262 VAL N . 12010 1 51 . 1 1 28 28 ASP H H 1 8.473 0.001 . 1 . . . . . 263 ASP H . 12010 1 52 . 1 1 28 28 ASP C C 13 176.311 0.008 . 1 . . . . . 263 ASP C . 12010 1 53 . 1 1 28 28 ASP CA C 13 54.417 0.084 . 1 . . . . . 263 ASP CA . 12010 1 54 . 1 1 28 28 ASP CB C 13 41.529 0.017 . 1 . . . . . 263 ASP CB . 12010 1 55 . 1 1 28 28 ASP N N 15 124.797 0.038 . 1 . . . . . 263 ASP N . 12010 1 56 . 1 1 29 29 ASP H H 1 8.623 0.002 . 1 . . . . . 264 ASP H . 12010 1 57 . 1 1 29 29 ASP C C 13 177.823 0.022 . 1 . . . . . 264 ASP C . 12010 1 58 . 1 1 29 29 ASP CA C 13 58.726 0.033 . 1 . . . . . 264 ASP CA . 12010 1 59 . 1 1 29 29 ASP CB C 13 40.751 0.029 . 1 . . . . . 264 ASP CB . 12010 1 60 . 1 1 29 29 ASP N N 15 122.210 0.047 . 1 . . . . . 264 ASP N . 12010 1 61 . 1 1 30 30 GLN H H 1 8.555 0.001 . 1 . . . . . 265 GLN H . 12010 1 62 . 1 1 30 30 GLN C C 13 178.868 0.008 . 1 . . . . . 265 GLN C . 12010 1 63 . 1 1 30 30 GLN CA C 13 59.562 0.079 . 1 . . . . . 265 GLN CA . 12010 1 64 . 1 1 30 30 GLN CB C 13 27.961 0.013 . 1 . . . . . 265 GLN CB . 12010 1 65 . 1 1 30 30 GLN N N 15 117.394 0.026 . 1 . . . . . 265 GLN N . 12010 1 66 . 1 1 31 31 GLY H H 1 8.065 0.002 . 1 . . . . . 266 GLY H . 12010 1 67 . 1 1 31 31 GLY C C 13 175.417 0.029 . 1 . . . . . 266 GLY C . 12010 1 68 . 1 1 31 31 GLY CA C 13 47.479 0.009 . 1 . . . . . 266 GLY CA . 12010 1 69 . 1 1 31 31 GLY N N 15 110.164 0.021 . 1 . . . . . 266 GLY N . 12010 1 70 . 1 1 32 32 ILE H H 1 8.102 0.002 . 1 . . . . . 267 ILE H . 12010 1 71 . 1 1 32 32 ILE C C 13 177.853 0.022 . 1 . . . . . 267 ILE C . 12010 1 72 . 1 1 32 32 ILE CA C 13 62.210 0.056 . 1 . . . . . 267 ILE CA . 12010 1 73 . 1 1 32 32 ILE CB C 13 34.824 0.054 . 1 . . . . . 267 ILE CB . 12010 1 74 . 1 1 32 32 ILE N N 15 121.693 0.054 . 1 . . . . . 267 ILE N . 12010 1 75 . 1 1 33 33 GLN H H 1 8.389 0.003 . 1 . . . . . 268 GLN H . 12010 1 76 . 1 1 33 33 GLN C C 13 178.983 0.041 . 1 . . . . . 268 GLN C . 12010 1 77 . 1 1 33 33 GLN CA C 13 60.225 0.025 . 1 . . . . . 268 GLN CA . 12010 1 78 . 1 1 33 33 GLN CB C 13 27.709 0.014 . 1 . . . . . 268 GLN CB . 12010 1 79 . 1 1 33 33 GLN N N 15 118.006 0.062 . 1 . . . . . 268 GLN N . 12010 1 80 . 1 1 34 34 LYS H H 1 7.637 0.003 . 1 . . . . . 269 LYS H . 12010 1 81 . 1 1 34 34 LYS C C 13 178.846 0.013 . 1 . . . . . 269 LYS C . 12010 1 82 . 1 1 34 34 LYS CA C 13 59.764 0.010 . 1 . . . . . 269 LYS CA . 12010 1 83 . 1 1 34 34 LYS CB C 13 32.430 0.076 . 1 . . . . . 269 LYS CB . 12010 1 84 . 1 1 34 34 LYS N N 15 118.729 0.059 . 1 . . . . . 269 LYS N . 12010 1 85 . 1 1 35 35 LEU H H 1 8.256 0.002 . 1 . . . . . 270 LEU H . 12010 1 86 . 1 1 35 35 LEU C C 13 178.353 0.002 . 1 . . . . . 270 LEU C . 12010 1 87 . 1 1 35 35 LEU CA C 13 58.425 0.039 . 1 . . . . . 270 LEU CA . 12010 1 88 . 1 1 35 35 LEU CB C 13 42.468 0.035 . 1 . . . . . 270 LEU CB . 12010 1 89 . 1 1 35 35 LEU N N 15 121.883 0.089 . 1 . . . . . 270 LEU N . 12010 1 90 . 1 1 36 36 LEU H H 1 8.415 0.002 . 1 . . . . . 271 LEU H . 12010 1 91 . 1 1 36 36 LEU C C 13 179.062 0.011 . 1 . . . . . 271 LEU C . 12010 1 92 . 1 1 36 36 LEU CA C 13 57.076 0.023 . 1 . . . . . 271 LEU CA . 12010 1 93 . 1 1 36 36 LEU CB C 13 41.589 0.046 . 1 . . . . . 271 LEU CB . 12010 1 94 . 1 1 36 36 LEU N N 15 113.964 0.068 . 1 . . . . . 271 LEU N . 12010 1 95 . 1 1 37 37 ARG H H 1 7.311 0.002 . 1 . . . . . 272 ARG H . 12010 1 96 . 1 1 37 37 ARG C C 13 177.513 0.019 . 1 . . . . . 272 ARG C . 12010 1 97 . 1 1 37 37 ARG CA C 13 58.922 0.024 . 1 . . . . . 272 ARG CA . 12010 1 98 . 1 1 37 37 ARG CB C 13 30.386 0.007 . 1 . . . . . 272 ARG CB . 12010 1 99 . 1 1 37 37 ARG N N 15 116.866 0.054 . 1 . . . . . 272 ARG N . 12010 1 100 . 1 1 38 38 ASP H H 1 7.554 0.002 . 1 . . . . . 273 ASP H . 12010 1 101 . 1 1 38 38 ASP C C 13 175.753 0.011 . 1 . . . . . 273 ASP C . 12010 1 102 . 1 1 38 38 ASP CA C 13 54.218 0.041 . 1 . . . . . 273 ASP CA . 12010 1 103 . 1 1 38 38 ASP CB C 13 42.630 0.048 . 1 . . . . . 273 ASP CB . 12010 1 104 . 1 1 38 38 ASP N N 15 116.439 0.060 . 1 . . . . . 273 ASP N . 12010 1 105 . 1 1 39 39 VAL H H 1 7.323 0.003 . 1 . . . . . 274 VAL H . 12010 1 106 . 1 1 39 39 VAL C C 13 173.767 0.000 . 1 . . . . . 274 VAL C . 12010 1 107 . 1 1 39 39 VAL CA C 13 59.967 0.068 . 1 . . . . . 274 VAL CA . 12010 1 108 . 1 1 39 39 VAL CB C 13 33.396 0.000 . 1 . . . . . 274 VAL CB . 12010 1 109 . 1 1 39 39 VAL N N 15 120.425 0.085 . 1 . . . . . 274 VAL N . 12010 1 110 . 1 1 40 40 PRO C C 13 177.856 0.001 . 1 . . . . . 275 PRO C . 12010 1 111 . 1 1 40 40 PRO CA C 13 62.896 0.019 . 1 . . . . . 275 PRO CA . 12010 1 112 . 1 1 40 40 PRO CB C 13 32.777 0.001 . 1 . . . . . 275 PRO CB . 12010 1 113 . 1 1 41 41 GLN H H 1 9.094 0.002 . 1 . . . . . 276 GLN H . 12010 1 114 . 1 1 41 41 GLN C C 13 177.148 0.020 . 1 . . . . . 276 GLN C . 12010 1 115 . 1 1 41 41 GLN CA C 13 60.139 0.056 . 1 . . . . . 276 GLN CA . 12010 1 116 . 1 1 41 41 GLN CB C 13 28.866 0.006 . 1 . . . . . 276 GLN CB . 12010 1 117 . 1 1 41 41 GLN N N 15 124.547 0.032 . 1 . . . . . 276 GLN N . 12010 1 118 . 1 1 42 42 ASP H H 1 8.925 0.001 . 1 . . . . . 277 ASP H . 12010 1 119 . 1 1 42 42 ASP C C 13 178.057 0.019 . 1 . . . . . 277 ASP C . 12010 1 120 . 1 1 42 42 ASP CA C 13 56.824 0.013 . 1 . . . . . 277 ASP CA . 12010 1 121 . 1 1 42 42 ASP CB C 13 39.716 0.029 . 1 . . . . . 277 ASP CB . 12010 1 122 . 1 1 42 42 ASP N N 15 116.237 0.035 . 1 . . . . . 277 ASP N . 12010 1 123 . 1 1 43 43 VAL H H 1 6.909 0.002 . 1 . . . . . 278 VAL H . 12010 1 124 . 1 1 43 43 VAL C C 13 177.378 0.017 . 1 . . . . . 278 VAL C . 12010 1 125 . 1 1 43 43 VAL CA C 13 65.665 0.014 . 1 . . . . . 278 VAL CA . 12010 1 126 . 1 1 43 43 VAL CB C 13 32.208 0.036 . 1 . . . . . 278 VAL CB . 12010 1 127 . 1 1 43 43 VAL N N 15 121.301 0.057 . 1 . . . . . 278 VAL N . 12010 1 128 . 1 1 44 44 LEU H H 1 7.905 0.001 . 1 . . . . . 279 LEU H . 12010 1 129 . 1 1 44 44 LEU C C 13 177.972 0.007 . 1 . . . . . 279 LEU C . 12010 1 130 . 1 1 44 44 LEU CA C 13 58.227 0.056 . 1 . . . . . 279 LEU CA . 12010 1 131 . 1 1 44 44 LEU CB C 13 41.822 0.057 . 1 . . . . . 279 LEU CB . 12010 1 132 . 1 1 44 44 LEU N N 15 119.299 0.036 . 1 . . . . . 279 LEU N . 12010 1 133 . 1 1 45 45 GLN H H 1 8.370 0.001 . 1 . . . . . 280 GLN H . 12010 1 134 . 1 1 45 45 GLN C C 13 177.675 0.024 . 1 . . . . . 280 GLN C . 12010 1 135 . 1 1 45 45 GLN CA C 13 60.197 0.028 . 1 . . . . . 280 GLN CA . 12010 1 136 . 1 1 45 45 GLN CB C 13 28.556 0.040 . 1 . . . . . 280 GLN CB . 12010 1 137 . 1 1 45 45 GLN N N 15 115.592 0.037 . 1 . . . . . 280 GLN N . 12010 1 138 . 1 1 46 46 LYS H H 1 7.407 0.001 . 1 . . . . . 281 LYS H . 12010 1 139 . 1 1 46 46 LYS C C 13 177.321 0.029 . 1 . . . . . 281 LYS C . 12010 1 140 . 1 1 46 46 LYS CA C 13 60.620 0.037 . 1 . . . . . 281 LYS CA . 12010 1 141 . 1 1 46 46 LYS CB C 13 33.375 0.039 . 1 . . . . . 281 LYS CB . 12010 1 142 . 1 1 46 46 LYS N N 15 115.828 0.029 . 1 . . . . . 281 LYS N . 12010 1 143 . 1 1 47 47 ALA H H 1 8.112 0.001 . 1 . . . . . 282 ALA H . 12010 1 144 . 1 1 47 47 ALA C C 13 180.073 0.044 . 1 . . . . . 282 ALA C . 12010 1 145 . 1 1 47 47 ALA CA C 13 54.816 0.018 . 1 . . . . . 282 ALA CA . 12010 1 146 . 1 1 47 47 ALA CB C 13 19.678 0.013 . 1 . . . . . 282 ALA CB . 12010 1 147 . 1 1 47 47 ALA N N 15 117.132 0.022 . 1 . . . . . 282 ALA N . 12010 1 148 . 1 1 48 48 LEU H H 1 8.315 0.002 . 1 . . . . . 283 LEU H . 12010 1 149 . 1 1 48 48 LEU C C 13 179.964 0.041 . 1 . . . . . 283 LEU C . 12010 1 150 . 1 1 48 48 LEU CA C 13 55.938 0.062 . 1 . . . . . 283 LEU CA . 12010 1 151 . 1 1 48 48 LEU CB C 13 42.125 0.045 . 1 . . . . . 283 LEU CB . 12010 1 152 . 1 1 48 48 LEU N N 15 113.324 0.074 . 1 . . . . . 283 LEU N . 12010 1 153 . 1 1 49 49 LYS H H 1 8.127 0.003 . 1 . . . . . 284 LYS H . 12010 1 154 . 1 1 49 49 LYS C C 13 177.367 0.010 . 1 . . . . . 284 LYS C . 12010 1 155 . 1 1 49 49 LYS CA C 13 58.235 0.057 . 1 . . . . . 284 LYS CA . 12010 1 156 . 1 1 49 49 LYS CB C 13 31.213 0.038 . 1 . . . . . 284 LYS CB . 12010 1 157 . 1 1 49 49 LYS N N 15 123.583 0.051 . 1 . . . . . 284 LYS N . 12010 1 158 . 1 1 50 50 GLY H H 1 7.179 0.001 . 1 . . . . . 285 GLY H . 12010 1 159 . 1 1 50 50 GLY C C 13 173.010 0.006 . 1 . . . . . 285 GLY C . 12010 1 160 . 1 1 50 50 GLY CA C 13 44.960 0.043 . 1 . . . . . 285 GLY CA . 12010 1 161 . 1 1 50 50 GLY N N 15 102.542 0.057 . 1 . . . . . 285 GLY N . 12010 1 162 . 1 1 51 51 ALA H H 1 7.401 0.005 . 1 . . . . . 286 ALA H . 12010 1 163 . 1 1 51 51 ALA C C 13 176.157 0.007 . 1 . . . . . 286 ALA C . 12010 1 164 . 1 1 51 51 ALA CA C 13 50.615 0.064 . 1 . . . . . 286 ALA CA . 12010 1 165 . 1 1 51 51 ALA CB C 13 22.130 0.030 . 1 . . . . . 286 ALA CB . 12010 1 166 . 1 1 51 51 ALA N N 15 123.398 0.019 . 1 . . . . . 286 ALA N . 12010 1 167 . 1 1 52 52 ASP H H 1 8.835 0.001 . 1 . . . . . 287 ASP H . 12010 1 168 . 1 1 52 52 ASP C C 13 176.269 0.007 . 1 . . . . . 287 ASP C . 12010 1 169 . 1 1 52 52 ASP CA C 13 53.410 0.035 . 1 . . . . . 287 ASP CA . 12010 1 170 . 1 1 52 52 ASP CB C 13 42.121 0.019 . 1 . . . . . 287 ASP CB . 12010 1 171 . 1 1 52 52 ASP N N 15 120.273 0.069 . 1 . . . . . 287 ASP N . 12010 1 172 . 1 1 53 53 ASP H H 1 8.675 0.001 . 1 . . . . . 288 ASP H . 12010 1 173 . 1 1 53 53 ASP C C 13 178.102 0.006 . 1 . . . . . 288 ASP C . 12010 1 174 . 1 1 53 53 ASP CA C 13 58.196 0.074 . 1 . . . . . 288 ASP CA . 12010 1 175 . 1 1 53 53 ASP CB C 13 40.940 0.018 . 1 . . . . . 288 ASP CB . 12010 1 176 . 1 1 53 53 ASP N N 15 119.783 0.038 . 1 . . . . . 288 ASP N . 12010 1 177 . 1 1 54 54 SER H H 1 8.459 0.001 . 1 . . . . . 289 SER H . 12010 1 178 . 1 1 54 54 SER C C 13 176.979 0.040 . 1 . . . . . 289 SER C . 12010 1 179 . 1 1 54 54 SER CA C 13 61.881 0.160 . 1 . . . . . 289 SER CA . 12010 1 180 . 1 1 54 54 SER N N 15 115.235 0.049 . 1 . . . . . 289 SER N . 12010 1 181 . 1 1 55 55 LEU H H 1 7.771 0.004 . 1 . . . . . 290 LEU H . 12010 1 182 . 1 1 55 55 LEU C C 13 178.537 0.019 . 1 . . . . . 290 LEU C . 12010 1 183 . 1 1 55 55 LEU CA C 13 57.531 0.060 . 1 . . . . . 290 LEU CA . 12010 1 184 . 1 1 55 55 LEU CB C 13 41.058 0.050 . 1 . . . . . 290 LEU CB . 12010 1 185 . 1 1 55 55 LEU N N 15 125.853 0.050 . 1 . . . . . 290 LEU N . 12010 1 186 . 1 1 56 56 ARG H H 1 8.016 0.001 . 1 . . . . . 291 ARG H . 12010 1 187 . 1 1 56 56 ARG C C 13 176.865 0.023 . 1 . . . . . 291 ARG C . 12010 1 188 . 1 1 56 56 ARG CA C 13 60.723 0.045 . 1 . . . . . 291 ARG CA . 12010 1 189 . 1 1 56 56 ARG CB C 13 29.927 0.024 . 1 . . . . . 291 ARG CB . 12010 1 190 . 1 1 56 56 ARG N N 15 116.844 0.051 . 1 . . . . . 291 ARG N . 12010 1 191 . 1 1 57 57 GLU H H 1 8.328 0.001 . 1 . . . . . 292 GLU H . 12010 1 192 . 1 1 57 57 GLU C C 13 178.698 0.008 . 1 . . . . . 292 GLU C . 12010 1 193 . 1 1 57 57 GLU CA C 13 59.103 0.041 . 1 . . . . . 292 GLU CA . 12010 1 194 . 1 1 57 57 GLU CB C 13 28.791 0.045 . 1 . . . . . 292 GLU CB . 12010 1 195 . 1 1 57 57 GLU N N 15 114.572 0.047 . 1 . . . . . 292 GLU N . 12010 1 196 . 1 1 58 58 LYS H H 1 7.384 0.003 . 1 . . . . . 293 LYS H . 12010 1 197 . 1 1 58 58 LYS C C 13 177.304 0.005 . 1 . . . . . 293 LYS C . 12010 1 198 . 1 1 58 58 LYS CA C 13 58.192 0.054 . 1 . . . . . 293 LYS CA . 12010 1 199 . 1 1 58 58 LYS CB C 13 32.495 0.055 . 1 . . . . . 293 LYS CB . 12010 1 200 . 1 1 58 58 LYS N N 15 120.303 0.070 . 1 . . . . . 293 LYS N . 12010 1 201 . 1 1 59 59 VAL H H 1 7.541 0.002 . 1 . . . . . 294 VAL H . 12010 1 202 . 1 1 59 59 VAL C C 13 178.150 0.033 . 1 . . . . . 294 VAL C . 12010 1 203 . 1 1 59 59 VAL CA C 13 67.074 0.057 . 1 . . . . . 294 VAL CA . 12010 1 204 . 1 1 59 59 VAL CB C 13 30.973 0.017 . 1 . . . . . 294 VAL CB . 12010 1 205 . 1 1 59 59 VAL N N 15 118.414 0.035 . 1 . . . . . 294 VAL N . 12010 1 206 . 1 1 60 60 PHE H H 1 8.827 0.001 . 1 . . . . . 295 PHE H . 12010 1 207 . 1 1 60 60 PHE C C 13 179.049 0.012 . 1 . . . . . 295 PHE C . 12010 1 208 . 1 1 60 60 PHE CA C 13 58.462 0.030 . 1 . . . . . 295 PHE CA . 12010 1 209 . 1 1 60 60 PHE CB C 13 37.766 0.034 . 1 . . . . . 295 PHE CB . 12010 1 210 . 1 1 60 60 PHE N N 15 117.853 0.063 . 1 . . . . . 295 PHE N . 12010 1 211 . 1 1 61 61 LYS H H 1 8.172 0.001 . 1 . . . . . 296 LYS H . 12010 1 212 . 1 1 61 61 LYS C C 13 176.407 0.013 . 1 . . . . . 296 LYS C . 12010 1 213 . 1 1 61 61 LYS CA C 13 58.238 0.040 . 1 . . . . . 296 LYS CA . 12010 1 214 . 1 1 61 61 LYS CB C 13 31.618 0.024 . 1 . . . . . 296 LYS CB . 12010 1 215 . 1 1 61 61 LYS N N 15 115.989 0.045 . 1 . . . . . 296 LYS N . 12010 1 216 . 1 1 62 62 ASN H H 1 7.590 0.002 . 1 . . . . . 297 ASN H . 12010 1 217 . 1 1 62 62 ASN C C 13 172.641 0.006 . 1 . . . . . 297 ASN C . 12010 1 218 . 1 1 62 62 ASN CA C 13 54.469 0.051 . 1 . . . . . 297 ASN CA . 12010 1 219 . 1 1 62 62 ASN CB C 13 41.249 0.016 . 1 . . . . . 297 ASN CB . 12010 1 220 . 1 1 62 62 ASN N N 15 117.798 0.056 . 1 . . . . . 297 ASN N . 12010 1 221 . 1 1 63 63 MET H H 1 7.358 0.001 . 1 . . . . . 298 MET H . 12010 1 222 . 1 1 63 63 MET C C 13 175.338 0.029 . 1 . . . . . 298 MET C . 12010 1 223 . 1 1 63 63 MET CA C 13 54.730 0.041 . 1 . . . . . 298 MET CA . 12010 1 224 . 1 1 63 63 MET CB C 13 37.290 0.041 . 1 . . . . . 298 MET CB . 12010 1 225 . 1 1 63 63 MET N N 15 118.026 0.025 . 1 . . . . . 298 MET N . 12010 1 226 . 1 1 64 64 SER H H 1 8.732 0.001 . 1 . . . . . 299 SER H . 12010 1 227 . 1 1 64 64 SER C C 13 174.450 0.042 . 1 . . . . . 299 SER C . 12010 1 228 . 1 1 64 64 SER CA C 13 58.491 0.026 . 1 . . . . . 299 SER CA . 12010 1 229 . 1 1 64 64 SER CB C 13 63.818 0.024 . 1 . . . . . 299 SER CB . 12010 1 230 . 1 1 64 64 SER N N 15 116.948 0.067 . 1 . . . . . 299 SER N . 12010 1 231 . 1 1 65 65 LYS H H 1 8.720 0.003 . 1 . . . . . 300 LYS H . 12010 1 232 . 1 1 65 65 LYS C C 13 179.220 0.023 . 1 . . . . . 300 LYS C . 12010 1 233 . 1 1 65 65 LYS CA C 13 60.266 0.028 . 1 . . . . . 300 LYS CA . 12010 1 234 . 1 1 65 65 LYS CB C 13 32.445 0.036 . 1 . . . . . 300 LYS CB . 12010 1 235 . 1 1 65 65 LYS N N 15 123.555 0.051 . 1 . . . . . 300 LYS N . 12010 1 236 . 1 1 66 66 ARG H H 1 8.601 0.001 . 1 . . . . . 301 ARG H . 12010 1 237 . 1 1 66 66 ARG C C 13 178.352 0.012 . 1 . . . . . 301 ARG C . 12010 1 238 . 1 1 66 66 ARG CA C 13 58.396 0.032 . 1 . . . . . 301 ARG CA . 12010 1 239 . 1 1 66 66 ARG CB C 13 29.691 0.045 . 1 . . . . . 301 ARG CB . 12010 1 240 . 1 1 66 66 ARG N N 15 117.247 0.025 . 1 . . . . . 301 ARG N . 12010 1 241 . 1 1 67 67 ALA H H 1 7.662 0.002 . 1 . . . . . 302 ALA H . 12010 1 242 . 1 1 67 67 ALA C C 13 180.885 0.007 . 1 . . . . . 302 ALA C . 12010 1 243 . 1 1 67 67 ALA CA C 13 54.986 0.008 . 1 . . . . . 302 ALA CA . 12010 1 244 . 1 1 67 67 ALA CB C 13 18.448 0.008 . 1 . . . . . 302 ALA CB . 12010 1 245 . 1 1 67 67 ALA N N 15 121.773 0.047 . 1 . . . . . 302 ALA N . 12010 1 246 . 1 1 68 68 ALA H H 1 8.826 0.002 . 1 . . . . . 303 ALA H . 12010 1 247 . 1 1 68 68 ALA C C 13 179.156 0.006 . 1 . . . . . 303 ALA C . 12010 1 248 . 1 1 68 68 ALA CA C 13 55.340 0.020 . 1 . . . . . 303 ALA CA . 12010 1 249 . 1 1 68 68 ALA CB C 13 18.918 0.033 . 1 . . . . . 303 ALA CB . 12010 1 250 . 1 1 68 68 ALA N N 15 122.105 0.021 . 1 . . . . . 303 ALA N . 12010 1 251 . 1 1 69 69 GLU H H 1 7.963 0.001 . 1 . . . . . 304 GLU H . 12010 1 252 . 1 1 69 69 GLU C C 13 178.927 0.035 . 1 . . . . . 304 GLU C . 12010 1 253 . 1 1 69 69 GLU CA C 13 59.404 0.039 . 1 . . . . . 304 GLU CA . 12010 1 254 . 1 1 69 69 GLU CB C 13 29.398 0.015 . 1 . . . . . 304 GLU CB . 12010 1 255 . 1 1 69 69 GLU N N 15 118.053 0.032 . 1 . . . . . 304 GLU N . 12010 1 256 . 1 1 70 70 MET H H 1 7.817 0.002 . 1 . . . . . 305 MET H . 12010 1 257 . 1 1 70 70 MET C C 13 177.852 0.009 . 1 . . . . . 305 MET C . 12010 1 258 . 1 1 70 70 MET CA C 13 58.787 0.020 . 1 . . . . . 305 MET CA . 12010 1 259 . 1 1 70 70 MET CB C 13 33.121 0.012 . 1 . . . . . 305 MET CB . 12010 1 260 . 1 1 70 70 MET N N 15 116.906 0.069 . 1 . . . . . 305 MET N . 12010 1 261 . 1 1 71 71 MET H H 1 8.172 0.001 . 1 . . . . . 306 MET H . 12010 1 262 . 1 1 71 71 MET C C 13 177.781 0.055 . 1 . . . . . 306 MET C . 12010 1 263 . 1 1 71 71 MET CA C 13 58.515 0.041 . 1 . . . . . 306 MET CA . 12010 1 264 . 1 1 71 71 MET CB C 13 31.619 0.018 . 1 . . . . . 306 MET CB . 12010 1 265 . 1 1 71 71 MET N N 15 118.876 0.048 . 1 . . . . . 306 MET N . 12010 1 266 . 1 1 72 72 ARG H H 1 8.361 0.002 . 1 . . . . . 307 ARG H . 12010 1 267 . 1 1 72 72 ARG C C 13 179.171 0.002 . 1 . . . . . 307 ARG C . 12010 1 268 . 1 1 72 72 ARG CA C 13 60.341 0.020 . 1 . . . . . 307 ARG CA . 12010 1 269 . 1 1 72 72 ARG CB C 13 29.773 0.005 . 1 . . . . . 307 ARG CB . 12010 1 270 . 1 1 72 72 ARG N N 15 119.810 0.065 . 1 . . . . . 307 ARG N . 12010 1 271 . 1 1 73 73 ASP H H 1 7.614 0.002 . 1 . . . . . 308 ASP H . 12010 1 272 . 1 1 73 73 ASP C C 13 179.071 0.019 . 1 . . . . . 308 ASP C . 12010 1 273 . 1 1 73 73 ASP CA C 13 57.222 0.043 . 1 . . . . . 308 ASP CA . 12010 1 274 . 1 1 73 73 ASP CB C 13 39.902 0.016 . 1 . . . . . 308 ASP CB . 12010 1 275 . 1 1 73 73 ASP N N 15 119.211 0.048 . 1 . . . . . 308 ASP N . 12010 1 276 . 1 1 74 74 ASP H H 1 8.668 0.001 . 1 . . . . . 309 ASP H . 12010 1 277 . 1 1 74 74 ASP C C 13 179.897 0.009 . 1 . . . . . 309 ASP C . 12010 1 278 . 1 1 74 74 ASP CA C 13 57.552 0.072 . 1 . . . . . 309 ASP CA . 12010 1 279 . 1 1 74 74 ASP CB C 13 40.003 0.063 . 1 . . . . . 309 ASP CB . 12010 1 280 . 1 1 74 74 ASP N N 15 122.521 0.041 . 1 . . . . . 309 ASP N . 12010 1 281 . 1 1 75 75 ILE H H 1 8.751 0.003 . 1 . . . . . 310 ILE H . 12010 1 282 . 1 1 75 75 ILE C C 13 178.423 0.044 . 1 . . . . . 310 ILE C . 12010 1 283 . 1 1 75 75 ILE CA C 13 65.459 0.054 . 1 . . . . . 310 ILE CA . 12010 1 284 . 1 1 75 75 ILE CB C 13 38.153 0.071 . 1 . . . . . 310 ILE CB . 12010 1 285 . 1 1 75 75 ILE N N 15 119.822 0.074 . 1 . . . . . 310 ILE N . 12010 1 286 . 1 1 76 76 GLU H H 1 7.853 0.002 . 1 . . . . . 311 GLU H . 12010 1 287 . 1 1 76 76 GLU C C 13 177.602 0.020 . 1 . . . . . 311 GLU C . 12010 1 288 . 1 1 76 76 GLU CA C 13 58.630 0.068 . 1 . . . . . 311 GLU CA . 12010 1 289 . 1 1 76 76 GLU CB C 13 29.272 0.027 . 1 . . . . . 311 GLU CB . 12010 1 290 . 1 1 76 76 GLU N N 15 120.133 0.070 . 1 . . . . . 311 GLU N . 12010 1 291 . 1 1 77 77 ALA H H 1 7.575 0.002 . 1 . . . . . 312 ALA H . 12010 1 292 . 1 1 77 77 ALA C C 13 177.934 0.025 . 1 . . . . . 312 ALA C . 12010 1 293 . 1 1 77 77 ALA CA C 13 52.552 0.074 . 1 . . . . . 312 ALA CA . 12010 1 294 . 1 1 77 77 ALA CB C 13 19.532 0.038 . 1 . . . . . 312 ALA CB . 12010 1 295 . 1 1 77 77 ALA N N 15 118.516 0.062 . 1 . . . . . 312 ALA N . 12010 1 296 . 1 1 78 78 MET H H 1 7.409 0.002 . 1 . . . . . 313 MET H . 12010 1 297 . 1 1 78 78 MET C C 13 173.713 0.000 . 1 . . . . . 313 MET C . 12010 1 298 . 1 1 78 78 MET CA C 13 55.174 0.008 . 1 . . . . . 313 MET CA . 12010 1 299 . 1 1 78 78 MET CB C 13 33.334 0.000 . 1 . . . . . 313 MET CB . 12010 1 300 . 1 1 78 78 MET N N 15 120.755 0.026 . 1 . . . . . 313 MET N . 12010 1 301 . 1 1 80 80 PRO C C 13 176.308 0.005 . 1 . . . . . 315 PRO C . 12010 1 302 . 1 1 80 80 PRO CA C 13 63.831 0.010 . 1 . . . . . 315 PRO CA . 12010 1 303 . 1 1 80 80 PRO CB C 13 31.918 0.037 . 1 . . . . . 315 PRO CB . 12010 1 304 . 1 1 81 81 VAL H H 1 8.240 0.001 . 1 . . . . . 316 VAL H . 12010 1 305 . 1 1 81 81 VAL C C 13 176.061 0.035 . 1 . . . . . 316 VAL C . 12010 1 306 . 1 1 81 81 VAL CA C 13 60.101 0.044 . 1 . . . . . 316 VAL CA . 12010 1 307 . 1 1 81 81 VAL CB C 13 34.074 0.047 . 1 . . . . . 316 VAL CB . 12010 1 308 . 1 1 81 81 VAL N N 15 123.107 0.057 . 1 . . . . . 316 VAL N . 12010 1 309 . 1 1 82 82 ARG H H 1 9.063 0.001 . 1 . . . . . 317 ARG H . 12010 1 310 . 1 1 82 82 ARG C C 13 178.380 0.078 . 1 . . . . . 317 ARG C . 12010 1 311 . 1 1 82 82 ARG CA C 13 56.543 0.019 . 1 . . . . . 317 ARG CA . 12010 1 312 . 1 1 82 82 ARG CB C 13 30.367 0.037 . 1 . . . . . 317 ARG CB . 12010 1 313 . 1 1 82 82 ARG N N 15 126.863 0.054 . 1 . . . . . 317 ARG N . 12010 1 314 . 1 1 83 83 VAL H H 1 8.785 0.001 . 1 . . . . . 318 VAL H . 12010 1 315 . 1 1 83 83 VAL C C 13 178.039 0.020 . 1 . . . . . 318 VAL C . 12010 1 316 . 1 1 83 83 VAL CA C 13 67.090 0.062 . 1 . . . . . 318 VAL CA . 12010 1 317 . 1 1 83 83 VAL CB C 13 31.432 0.053 . 1 . . . . . 318 VAL CB . 12010 1 318 . 1 1 83 83 VAL N N 15 125.095 0.074 . 1 . . . . . 318 VAL N . 12010 1 319 . 1 1 84 84 ALA H H 1 8.704 0.001 . 1 . . . . . 319 ALA H . 12010 1 320 . 1 1 84 84 ALA C C 13 180.730 0.009 . 1 . . . . . 319 ALA C . 12010 1 321 . 1 1 84 84 ALA CA C 13 55.018 0.019 . 1 . . . . . 319 ALA CA . 12010 1 322 . 1 1 84 84 ALA CB C 13 18.460 0.019 . 1 . . . . . 319 ALA CB . 12010 1 323 . 1 1 84 84 ALA N N 15 119.747 0.051 . 1 . . . . . 319 ALA N . 12010 1 324 . 1 1 85 85 ASP H H 1 7.329 0.002 . 1 . . . . . 320 ASP H . 12010 1 325 . 1 1 85 85 ASP C C 13 179.169 0.016 . 1 . . . . . 320 ASP C . 12010 1 326 . 1 1 85 85 ASP CA C 13 56.684 0.026 . 1 . . . . . 320 ASP CA . 12010 1 327 . 1 1 85 85 ASP CB C 13 40.586 0.091 . 1 . . . . . 320 ASP CB . 12010 1 328 . 1 1 85 85 ASP N N 15 117.548 0.048 . 1 . . . . . 320 ASP N . 12010 1 329 . 1 1 86 86 VAL H H 1 7.796 0.002 . 1 . . . . . 321 VAL H . 12010 1 330 . 1 1 86 86 VAL C C 13 178.287 0.017 . 1 . . . . . 321 VAL C . 12010 1 331 . 1 1 86 86 VAL CA C 13 66.963 0.055 . 1 . . . . . 321 VAL CA . 12010 1 332 . 1 1 86 86 VAL CB C 13 31.943 0.023 . 1 . . . . . 321 VAL CB . 12010 1 333 . 1 1 86 86 VAL N N 15 124.482 0.083 . 1 . . . . . 321 VAL N . 12010 1 334 . 1 1 87 87 GLU H H 1 8.512 0.003 . 1 . . . . . 322 GLU H . 12010 1 335 . 1 1 87 87 GLU C C 13 179.098 0.011 . 1 . . . . . 322 GLU C . 12010 1 336 . 1 1 87 87 GLU CA C 13 59.689 0.054 . 1 . . . . . 322 GLU CA . 12010 1 337 . 1 1 87 87 GLU CB C 13 29.289 0.009 . 1 . . . . . 322 GLU CB . 12010 1 338 . 1 1 87 87 GLU N N 15 118.907 0.035 . 1 . . . . . 322 GLU N . 12010 1 339 . 1 1 88 88 ALA H H 1 7.878 0.001 . 1 . . . . . 323 ALA H . 12010 1 340 . 1 1 88 88 ALA C C 13 180.423 0.015 . 1 . . . . . 323 ALA C . 12010 1 341 . 1 1 88 88 ALA CA C 13 55.235 0.008 . 1 . . . . . 323 ALA CA . 12010 1 342 . 1 1 88 88 ALA CB C 13 18.144 0.011 . 1 . . . . . 323 ALA CB . 12010 1 343 . 1 1 88 88 ALA N N 15 120.326 0.065 . 1 . . . . . 323 ALA N . 12010 1 344 . 1 1 89 89 ALA H H 1 7.580 0.001 . 1 . . . . . 324 ALA H . 12010 1 345 . 1 1 89 89 ALA C C 13 179.421 0.024 . 1 . . . . . 324 ALA C . 12010 1 346 . 1 1 89 89 ALA CA C 13 55.136 0.022 . 1 . . . . . 324 ALA CA . 12010 1 347 . 1 1 89 89 ALA CB C 13 18.815 0.029 . 1 . . . . . 324 ALA CB . 12010 1 348 . 1 1 89 89 ALA N N 15 122.639 0.047 . 1 . . . . . 324 ALA N . 12010 1 349 . 1 1 90 90 GLN H H 1 8.228 0.002 . 1 . . . . . 325 GLN H . 12010 1 350 . 1 1 90 90 GLN C C 13 178.419 0.027 . 1 . . . . . 325 GLN C . 12010 1 351 . 1 1 90 90 GLN CA C 13 59.517 0.043 . 1 . . . . . 325 GLN CA . 12010 1 352 . 1 1 90 90 GLN CB C 13 27.204 0.010 . 1 . . . . . 325 GLN CB . 12010 1 353 . 1 1 90 90 GLN N N 15 116.564 0.066 . 1 . . . . . 325 GLN N . 12010 1 354 . 1 1 91 91 LYS H H 1 8.400 0.002 . 1 . . . . . 326 LYS H . 12010 1 355 . 1 1 91 91 LYS C C 13 179.544 0.002 . 1 . . . . . 326 LYS C . 12010 1 356 . 1 1 91 91 LYS CA C 13 60.067 0.030 . 1 . . . . . 326 LYS CA . 12010 1 357 . 1 1 91 91 LYS CB C 13 32.359 0.071 . 1 . . . . . 326 LYS CB . 12010 1 358 . 1 1 91 91 LYS N N 15 118.379 0.062 . 1 . . . . . 326 LYS N . 12010 1 359 . 1 1 92 92 GLU H H 1 7.904 0.001 . 1 . . . . . 327 GLU H . 12010 1 360 . 1 1 92 92 GLU C C 13 179.219 0.018 . 1 . . . . . 327 GLU C . 12010 1 361 . 1 1 92 92 GLU CA C 13 59.569 0.080 . 1 . . . . . 327 GLU CA . 12010 1 362 . 1 1 92 92 GLU CB C 13 28.972 0.016 . 1 . . . . . 327 GLU CB . 12010 1 363 . 1 1 92 92 GLU N N 15 122.009 0.047 . 1 . . . . . 327 GLU N . 12010 1 364 . 1 1 93 93 ILE H H 1 7.819 0.002 . 1 . . . . . 328 ILE H . 12010 1 365 . 1 1 93 93 ILE C C 13 177.758 0.022 . 1 . . . . . 328 ILE C . 12010 1 366 . 1 1 93 93 ILE CA C 13 66.155 0.029 . 1 . . . . . 328 ILE CA . 12010 1 367 . 1 1 93 93 ILE CB C 13 37.296 0.056 . 1 . . . . . 328 ILE CB . 12010 1 368 . 1 1 93 93 ILE N N 15 119.085 0.059 . 1 . . . . . 328 ILE N . 12010 1 369 . 1 1 94 94 LEU H H 1 8.582 0.001 . 1 . . . . . 329 LEU H . 12010 1 370 . 1 1 94 94 LEU C C 13 178.135 0.035 . 1 . . . . . 329 LEU C . 12010 1 371 . 1 1 94 94 LEU CA C 13 57.927 0.070 . 1 . . . . . 329 LEU CA . 12010 1 372 . 1 1 94 94 LEU CB C 13 41.894 0.015 . 1 . . . . . 329 LEU CB . 12010 1 373 . 1 1 94 94 LEU N N 15 119.757 0.063 . 1 . . . . . 329 LEU N . 12010 1 374 . 1 1 95 95 ALA H H 1 8.172 0.004 . 1 . . . . . 330 ALA H . 12010 1 375 . 1 1 95 95 ALA C C 13 181.317 0.025 . 1 . . . . . 330 ALA C . 12010 1 376 . 1 1 95 95 ALA CA C 13 55.395 0.029 . 1 . . . . . 330 ALA CA . 12010 1 377 . 1 1 95 95 ALA CB C 13 17.749 0.030 . 1 . . . . . 330 ALA CB . 12010 1 378 . 1 1 95 95 ALA N N 15 121.904 0.050 . 1 . . . . . 330 ALA N . 12010 1 379 . 1 1 96 96 ILE H H 1 7.802 0.002 . 1 . . . . . 331 ILE H . 12010 1 380 . 1 1 96 96 ILE C C 13 177.991 0.020 . 1 . . . . . 331 ILE C . 12010 1 381 . 1 1 96 96 ILE CA C 13 65.576 0.027 . 1 . . . . . 331 ILE CA . 12010 1 382 . 1 1 96 96 ILE CB C 13 38.567 0.091 . 1 . . . . . 331 ILE CB . 12010 1 383 . 1 1 96 96 ILE N N 15 121.221 0.058 . 1 . . . . . 331 ILE N . 12010 1 384 . 1 1 97 97 ALA H H 1 8.573 0.001 . 1 . . . . . 332 ALA H . 12010 1 385 . 1 1 97 97 ALA C C 13 179.226 0.018 . 1 . . . . . 332 ALA C . 12010 1 386 . 1 1 97 97 ALA CA C 13 55.204 0.037 . 1 . . . . . 332 ALA CA . 12010 1 387 . 1 1 97 97 ALA CB C 13 17.548 0.031 . 1 . . . . . 332 ALA CB . 12010 1 388 . 1 1 97 97 ALA N N 15 121.937 0.035 . 1 . . . . . 332 ALA N . 12010 1 389 . 1 1 98 98 ARG H H 1 8.776 0.001 . 1 . . . . . 333 ARG H . 12010 1 390 . 1 1 98 98 ARG C C 13 178.145 0.014 . 1 . . . . . 333 ARG C . 12010 1 391 . 1 1 98 98 ARG CA C 13 59.723 0.054 . 1 . . . . . 333 ARG CA . 12010 1 392 . 1 1 98 98 ARG CB C 13 30.052 0.040 . 1 . . . . . 333 ARG CB . 12010 1 393 . 1 1 98 98 ARG N N 15 117.171 0.032 . 1 . . . . . 333 ARG N . 12010 1 394 . 1 1 99 99 ARG H H 1 7.686 0.001 . 1 . . . . . 334 ARG H . 12010 1 395 . 1 1 99 99 ARG C C 13 180.114 0.025 . 1 . . . . . 334 ARG C . 12010 1 396 . 1 1 99 99 ARG CA C 13 59.772 0.101 . 1 . . . . . 334 ARG CA . 12010 1 397 . 1 1 99 99 ARG CB C 13 29.592 0.030 . 1 . . . . . 334 ARG CB . 12010 1 398 . 1 1 99 99 ARG N N 15 120.068 0.065 . 1 . . . . . 334 ARG N . 12010 1 399 . 1 1 100 100 MET H H 1 8.329 0.002 . 1 . . . . . 335 MET H . 12010 1 400 . 1 1 100 100 MET C C 13 178.742 0.011 . 1 . . . . . 335 MET C . 12010 1 401 . 1 1 100 100 MET CA C 13 59.590 0.063 . 1 . . . . . 335 MET CA . 12010 1 402 . 1 1 100 100 MET CB C 13 33.880 0.089 . 1 . . . . . 335 MET CB . 12010 1 403 . 1 1 100 100 MET N N 15 119.506 0.032 . 1 . . . . . 335 MET N . 12010 1 404 . 1 1 101 101 ALA H H 1 8.851 0.002 . 1 . . . . . 336 ALA H . 12010 1 405 . 1 1 101 101 ALA C C 13 182.172 0.012 . 1 . . . . . 336 ALA C . 12010 1 406 . 1 1 101 101 ALA CA C 13 54.892 0.015 . 1 . . . . . 336 ALA CA . 12010 1 407 . 1 1 101 101 ALA CB C 13 17.803 0.017 . 1 . . . . . 336 ALA CB . 12010 1 408 . 1 1 101 101 ALA N N 15 124.670 0.029 . 1 . . . . . 336 ALA N . 12010 1 409 . 1 1 102 102 ASP H H 1 8.670 0.002 . 1 . . . . . 337 ASP H . 12010 1 410 . 1 1 102 102 ASP C C 13 177.459 0.007 . 1 . . . . . 337 ASP C . 12010 1 411 . 1 1 102 102 ASP CA C 13 57.168 0.048 . 1 . . . . . 337 ASP CA . 12010 1 412 . 1 1 102 102 ASP CB C 13 40.145 0.003 . 1 . . . . . 337 ASP CB . 12010 1 413 . 1 1 102 102 ASP N N 15 121.871 0.038 . 1 . . . . . 337 ASP N . 12010 1 414 . 1 1 103 103 ALA H H 1 7.470 0.001 . 1 . . . . . 338 ALA H . 12010 1 415 . 1 1 103 103 ALA C C 13 177.731 0.033 . 1 . . . . . 338 ALA C . 12010 1 416 . 1 1 103 103 ALA CA C 13 52.145 0.069 . 1 . . . . . 338 ALA CA . 12010 1 417 . 1 1 103 103 ALA CB C 13 19.290 0.017 . 1 . . . . . 338 ALA CB . 12010 1 418 . 1 1 103 103 ALA N N 15 119.238 0.031 . 1 . . . . . 338 ALA N . 12010 1 419 . 1 1 104 104 GLY H H 1 7.973 0.001 . 1 . . . . . 339 GLY H . 12010 1 420 . 1 1 104 104 GLY C C 13 175.005 0.019 . 1 . . . . . 339 GLY C . 12010 1 421 . 1 1 104 104 GLY CA C 13 45.657 0.013 . 1 . . . . . 339 GLY CA . 12010 1 422 . 1 1 104 104 GLY N N 15 107.046 0.104 . 1 . . . . . 339 GLY N . 12010 1 423 . 1 1 105 105 GLU H H 1 8.221 0.003 . 1 . . . . . 340 GLU H . 12010 1 424 . 1 1 105 105 GLU C C 13 175.047 0.004 . 1 . . . . . 340 GLU C . 12010 1 425 . 1 1 105 105 GLU CA C 13 56.636 0.049 . 1 . . . . . 340 GLU CA . 12010 1 426 . 1 1 105 105 GLU CB C 13 31.253 0.029 . 1 . . . . . 340 GLU CB . 12010 1 427 . 1 1 105 105 GLU N N 15 117.229 0.024 . 1 . . . . . 340 GLU N . 12010 1 428 . 1 1 106 106 LEU H H 1 7.089 0.002 . 1 . . . . . 341 LEU H . 12010 1 429 . 1 1 106 106 LEU C C 13 174.386 0.006 . 1 . . . . . 341 LEU C . 12010 1 430 . 1 1 106 106 LEU CA C 13 53.910 0.067 . 1 . . . . . 341 LEU CA . 12010 1 431 . 1 1 106 106 LEU CB C 13 45.431 0.032 . 1 . . . . . 341 LEU CB . 12010 1 432 . 1 1 106 106 LEU N N 15 116.738 0.067 . 1 . . . . . 341 LEU N . 12010 1 433 . 1 1 107 107 MET H H 1 8.931 0.002 . 1 . . . . . 342 MET H . 12010 1 434 . 1 1 107 107 MET C C 13 175.055 0.010 . 1 . . . . . 342 MET C . 12010 1 435 . 1 1 107 107 MET CA C 13 54.316 0.047 . 1 . . . . . 342 MET CA . 12010 1 436 . 1 1 107 107 MET CB C 13 33.139 0.068 . 1 . . . . . 342 MET CB . 12010 1 437 . 1 1 107 107 MET N N 15 123.661 0.038 . 1 . . . . . 342 MET N . 12010 1 438 . 1 1 108 108 LEU H H 1 8.538 0.001 . 1 . . . . . 343 LEU H . 12010 1 439 . 1 1 108 108 LEU C C 13 176.556 0.023 . 1 . . . . . 343 LEU C . 12010 1 440 . 1 1 108 108 LEU CA C 13 54.390 0.069 . 1 . . . . . 343 LEU CA . 12010 1 441 . 1 1 108 108 LEU CB C 13 41.606 0.031 . 1 . . . . . 343 LEU CB . 12010 1 442 . 1 1 108 108 LEU N N 15 124.386 0.069 . 1 . . . . . 343 LEU N . 12010 1 443 . 1 1 109 109 SER H H 1 8.060 0.001 . 1 . . . . . 344 SER H . 12010 1 444 . 1 1 109 109 SER C C 13 174.727 0.025 . 1 . . . . . 344 SER C . 12010 1 445 . 1 1 109 109 SER CA C 13 58.259 0.061 . 1 . . . . . 344 SER CA . 12010 1 446 . 1 1 109 109 SER CB C 13 64.122 0.000 . 1 . . . . . 344 SER CB . 12010 1 447 . 1 1 109 109 SER N N 15 115.141 0.049 . 1 . . . . . 344 SER N . 12010 1 448 . 1 1 110 110 GLY H H 1 8.575 0.001 . 1 . . . . . 345 GLY H . 12010 1 449 . 1 1 110 110 GLY C C 13 174.666 0.022 . 1 . . . . . 345 GLY C . 12010 1 450 . 1 1 110 110 GLY CA C 13 45.420 0.018 . 1 . . . . . 345 GLY CA . 12010 1 451 . 1 1 110 110 GLY N N 15 110.337 0.037 . 1 . . . . . 345 GLY N . 12010 1 452 . 1 1 111 111 GLY H H 1 8.423 0.002 . 1 . . . . . 346 GLY H . 12010 1 453 . 1 1 111 111 GLY C C 13 174.000 0.004 . 1 . . . . . 346 GLY C . 12010 1 454 . 1 1 111 111 GLY CA C 13 45.211 0.022 . 1 . . . . . 346 GLY CA . 12010 1 455 . 1 1 111 111 GLY N N 15 108.844 0.019 . 1 . . . . . 346 GLY N . 12010 1 456 . 1 1 112 112 ALA H H 1 8.336 0.002 . 1 . . . . . 347 ALA H . 12010 1 457 . 1 1 112 112 ALA C C 13 177.610 0.006 . 1 . . . . . 347 ALA C . 12010 1 458 . 1 1 112 112 ALA CA C 13 52.659 0.050 . 1 . . . . . 347 ALA CA . 12010 1 459 . 1 1 112 112 ALA CB C 13 19.350 0.017 . 1 . . . . . 347 ALA CB . 12010 1 460 . 1 1 112 112 ALA N N 15 123.680 0.067 . 1 . . . . . 347 ALA N . 12010 1 461 . 1 1 113 113 ASP H H 1 8.353 0.000 . 1 . . . . . 348 ASP H . 12010 1 462 . 1 1 113 113 ASP C C 13 176.194 0.002 . 1 . . . . . 348 ASP C . 12010 1 463 . 1 1 113 113 ASP CA C 13 54.588 0.052 . 1 . . . . . 348 ASP CA . 12010 1 464 . 1 1 113 113 ASP CB C 13 41.160 0.028 . 1 . . . . . 348 ASP CB . 12010 1 465 . 1 1 113 113 ASP N N 15 119.242 0.029 . 1 . . . . . 348 ASP N . 12010 1 466 . 1 1 114 114 GLU H H 1 8.212 0.001 . 1 . . . . . 349 GLU H . 12010 1 467 . 1 1 114 114 GLU C C 13 175.943 0.019 . 1 . . . . . 349 GLU C . 12010 1 468 . 1 1 114 114 GLU CA C 13 56.766 0.008 . 1 . . . . . 349 GLU CA . 12010 1 469 . 1 1 114 114 GLU CB C 13 30.394 0.011 . 1 . . . . . 349 GLU CB . 12010 1 470 . 1 1 114 114 GLU N N 15 120.591 0.026 . 1 . . . . . 349 GLU N . 12010 1 471 . 1 1 115 115 PHE H H 1 8.267 0.001 . 1 . . . . . 350 PHE H . 12010 1 472 . 1 1 115 115 PHE C C 13 174.793 0.006 . 1 . . . . . 350 PHE C . 12010 1 473 . 1 1 115 115 PHE CA C 13 57.469 0.042 . 1 . . . . . 350 PHE CA . 12010 1 474 . 1 1 115 115 PHE CB C 13 39.464 0.028 . 1 . . . . . 350 PHE CB . 12010 1 475 . 1 1 115 115 PHE N N 15 120.523 0.041 . 1 . . . . . 350 PHE N . 12010 1 476 . 1 1 116 116 LEU H H 1 7.785 0.000 . 1 . . . . . 351 LEU H . 12010 1 477 . 1 1 116 116 LEU C C 13 182.407 0.000 . 1 . . . . . 351 LEU C . 12010 1 478 . 1 1 116 116 LEU CA C 13 56.776 0.001 . 1 . . . . . 351 LEU CA . 12010 1 479 . 1 1 116 116 LEU CB C 13 43.521 0.000 . 1 . . . . . 351 LEU CB . 12010 1 480 . 1 1 116 116 LEU N N 15 128.608 0.003 . 1 . . . . . 351 LEU N . 12010 1 stop_ save_