data_50326 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50326 _Entry.Title ; Backbone chemical shift assignment of the linker region of DEPTOR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-12 _Entry.Accession_date 2020-06-12 _Entry.Last_release_date 2020-06-12 _Entry.Original_release_date 2020-06-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Maren Heimhalt . . . . 50326 2 Alex Berndt . . . . 50326 3 Jane Wagstaff . L. . . 50326 4 Olga Perisic . . . . 50326 5 Sarah Maslen . . . . 50326 6 'Conny Wing-Heng' Yu . . . . 50326 7 Madhangopal Anandapadamanaban . . . . 50326 8 Glenn Masson . R. . . 50326 9 Andreas Boland . . . . 50326 10 Christopher Johnson . M. . . 50326 11 Stephen McLaughlin . . . . 50326 12 Mark Skehel . . . . 50326 13 Stefan Freund . M.V. . . 50326 14 Roger Williams . L. . . 50326 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MRC Laboraotry of Molecular Biology' . 50326 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50326 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 285 50326 '15N chemical shifts' 94 50326 '1H chemical shifts' 84 50326 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-15 2020-06-12 update BMRB 'update entry citation' 50326 1 . . 2021-08-20 2020-06-12 original author 'original release' 50326 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50324 DEPTOR-PDZ 50326 BMRB 50325 'FRB domain of mTOR' 50326 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50326 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34519269 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e68799 _Citation.Page_last e68799 _Citation.Year 2021 _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 Maren Heimhalt . . . . 50326 1 2 Alex Berndt . . . . 50326 1 3 Jane Wagstaff . . . . 50326 1 4 Madhangopal Anandapadamanaban . . . . 50326 1 5 Olga Perisic . . . . 50326 1 6 Sarah Maslen . . . . 50326 1 7 Stephen McLaughlin . . . . 50326 1 8 'Conny Wing-Heng' Yu . . . . 50326 1 9 Glenn Masson . R. . . 50326 1 10 Andreas Boland . . . . 50326 1 11 Xiaodan Ni . . . . 50326 1 12 Keitaro Yamashita . . . . 50326 1 13 Garib Murshudov . N. . . 50326 1 14 Mark Skehel . . . . 50326 1 15 Stefan Freund . . . . 50326 1 16 Roger Williams . . . . 50326 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50326 _Assembly.ID 1 _Assembly.Name 'DEPTOR linker' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'DEPTOR Linker' 1 $entity_1 . . yes native no no . . . 50326 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DEPTOR is an inhibitor or the mTORC1 complex' 50326 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50326 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMELLNEKSPSSQETHDS PFCLRKQSHDNRKSTSFMSV SPSKEIKIVSAVRRSSMSSC GSSGYFSSSPTLSSSPPVLC NPKSVLKRPVTSEELLTPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; This construct contains a cloning scar at the N-terminus (GSH) the construct covers residues 228 to 323 of the published DEPTOR sequence. ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniprotKB Q8TB45 . . . . . . . . . . . . . . . . 50326 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DEPTOR is an inhibitor of the mTORC1 complex' 50326 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 50326 1 2 2 SER . 50326 1 3 3 HIS . 50326 1 4 228 MET . 50326 1 5 229 GLU . 50326 1 6 230 LEU . 50326 1 7 231 LEU . 50326 1 8 232 ASN . 50326 1 9 233 GLU . 50326 1 10 234 LYS . 50326 1 11 235 SER . 50326 1 12 236 PRO . 50326 1 13 237 SER . 50326 1 14 238 SER . 50326 1 15 239 GLN . 50326 1 16 240 GLU . 50326 1 17 241 THR . 50326 1 18 242 HIS . 50326 1 19 243 ASP . 50326 1 20 244 SER . 50326 1 21 245 PRO . 50326 1 22 246 PHE . 50326 1 23 247 CYS . 50326 1 24 248 LEU . 50326 1 25 249 ARG . 50326 1 26 250 LYS . 50326 1 27 251 GLN . 50326 1 28 252 SER . 50326 1 29 253 HIS . 50326 1 30 254 ASP . 50326 1 31 255 ASN . 50326 1 32 256 ARG . 50326 1 33 257 LYS . 50326 1 34 258 SER . 50326 1 35 259 THR . 50326 1 36 260 SER . 50326 1 37 261 PHE . 50326 1 38 262 MET . 50326 1 39 263 SER . 50326 1 40 264 VAL . 50326 1 41 265 SER . 50326 1 42 266 PRO . 50326 1 43 267 SER . 50326 1 44 268 LYS . 50326 1 45 269 GLU . 50326 1 46 270 ILE . 50326 1 47 271 LYS . 50326 1 48 272 ILE . 50326 1 49 273 VAL . 50326 1 50 274 SER . 50326 1 51 275 ALA . 50326 1 52 276 VAL . 50326 1 53 277 ARG . 50326 1 54 278 ARG . 50326 1 55 279 SER . 50326 1 56 280 SER . 50326 1 57 281 MET . 50326 1 58 282 SER . 50326 1 59 283 SER . 50326 1 60 284 CYS . 50326 1 61 285 GLY . 50326 1 62 286 SER . 50326 1 63 287 SER . 50326 1 64 288 GLY . 50326 1 65 289 TYR . 50326 1 66 290 PHE . 50326 1 67 291 SER . 50326 1 68 292 SER . 50326 1 69 293 SER . 50326 1 70 294 PRO . 50326 1 71 295 THR . 50326 1 72 296 LEU . 50326 1 73 297 SER . 50326 1 74 298 SER . 50326 1 75 299 SER . 50326 1 76 300 PRO . 50326 1 77 301 PRO . 50326 1 78 302 VAL . 50326 1 79 303 LEU . 50326 1 80 304 CYS . 50326 1 81 305 ASN . 50326 1 82 306 PRO . 50326 1 83 307 LYS . 50326 1 84 308 SER . 50326 1 85 309 VAL . 50326 1 86 310 LEU . 50326 1 87 311 LYS . 50326 1 88 312 ARG . 50326 1 89 313 PRO . 50326 1 90 314 VAL . 50326 1 91 315 THR . 50326 1 92 316 SER . 50326 1 93 317 GLU . 50326 1 94 318 GLU . 50326 1 95 319 LEU . 50326 1 96 320 LEU . 50326 1 97 321 THR . 50326 1 98 322 PRO . 50326 1 99 323 GLY . 50326 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50326 1 . SER 2 2 50326 1 . HIS 3 3 50326 1 . MET 4 4 50326 1 . GLU 5 5 50326 1 . LEU 6 6 50326 1 . LEU 7 7 50326 1 . ASN 8 8 50326 1 . GLU 9 9 50326 1 . LYS 10 10 50326 1 . SER 11 11 50326 1 . PRO 12 12 50326 1 . SER 13 13 50326 1 . SER 14 14 50326 1 . GLN 15 15 50326 1 . GLU 16 16 50326 1 . THR 17 17 50326 1 . HIS 18 18 50326 1 . ASP 19 19 50326 1 . SER 20 20 50326 1 . PRO 21 21 50326 1 . PHE 22 22 50326 1 . CYS 23 23 50326 1 . LEU 24 24 50326 1 . ARG 25 25 50326 1 . LYS 26 26 50326 1 . GLN 27 27 50326 1 . SER 28 28 50326 1 . HIS 29 29 50326 1 . ASP 30 30 50326 1 . ASN 31 31 50326 1 . ARG 32 32 50326 1 . LYS 33 33 50326 1 . SER 34 34 50326 1 . THR 35 35 50326 1 . SER 36 36 50326 1 . PHE 37 37 50326 1 . MET 38 38 50326 1 . SER 39 39 50326 1 . VAL 40 40 50326 1 . SER 41 41 50326 1 . PRO 42 42 50326 1 . SER 43 43 50326 1 . LYS 44 44 50326 1 . GLU 45 45 50326 1 . ILE 46 46 50326 1 . LYS 47 47 50326 1 . ILE 48 48 50326 1 . VAL 49 49 50326 1 . SER 50 50 50326 1 . ALA 51 51 50326 1 . VAL 52 52 50326 1 . ARG 53 53 50326 1 . ARG 54 54 50326 1 . SER 55 55 50326 1 . SER 56 56 50326 1 . MET 57 57 50326 1 . SER 58 58 50326 1 . SER 59 59 50326 1 . CYS 60 60 50326 1 . GLY 61 61 50326 1 . SER 62 62 50326 1 . SER 63 63 50326 1 . GLY 64 64 50326 1 . TYR 65 65 50326 1 . PHE 66 66 50326 1 . SER 67 67 50326 1 . SER 68 68 50326 1 . SER 69 69 50326 1 . PRO 70 70 50326 1 . THR 71 71 50326 1 . LEU 72 72 50326 1 . SER 73 73 50326 1 . SER 74 74 50326 1 . SER 75 75 50326 1 . PRO 76 76 50326 1 . PRO 77 77 50326 1 . VAL 78 78 50326 1 . LEU 79 79 50326 1 . CYS 80 80 50326 1 . ASN 81 81 50326 1 . PRO 82 82 50326 1 . LYS 83 83 50326 1 . SER 84 84 50326 1 . VAL 85 85 50326 1 . LEU 86 86 50326 1 . LYS 87 87 50326 1 . ARG 88 88 50326 1 . PRO 89 89 50326 1 . VAL 90 90 50326 1 . THR 91 91 50326 1 . SER 92 92 50326 1 . GLU 93 93 50326 1 . GLU 94 94 50326 1 . LEU 95 95 50326 1 . LEU 96 96 50326 1 . THR 97 97 50326 1 . PRO 98 98 50326 1 . GLY 99 99 50326 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50326 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50326 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50326 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pOPTH . . . 50326 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50326 _Sample.ID 1 _Sample.Name 'NC_DEPTOR Linker' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'DEPTOR Linker' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 140 . . uM . . . . 50326 1 2 D2O 'natural abundance' . . . . . . 5% . . v/v . . . . 50326 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50326 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 50326 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50326 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Data collection' _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 pH 8 . pH 50326 1 pressure 1 . atm 50326 1 temperature 278 . K 50326 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50326 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50326 1 processing . 50326 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50326 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'processing NUS data by compressed sensing' . 50326 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50326 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50326 3 'data analysis' . 50326 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50326 _Software.ID 4 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50326 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50326 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance II+ 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II+' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50326 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '115N-1H BEST-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 6 '3D HNCOCANNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 7 '3D HNCANNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 8 '3D c_hcacon' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 9 '3D c_hcanco' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 10 '3D c_cbcacon' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 11 '3D cbcanco' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50326 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50326 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Buffer with DSS' _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 . . . . . 50326 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50326 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50326 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50326 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DEPTOR_linker_backbone_assignment _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 $chem_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 2 '3D HNCO' . . . 50326 1 3 '3D HN(CA)CO' . . . 50326 1 4 '3D CBCA(CO)NH' . . . 50326 1 5 '3D HNCACB' . . . 50326 1 6 '3D HNCOCANNH' . . . 50326 1 7 '3D HNCANNH' . . . 50326 1 8 '3D c_hcacon' . . . 50326 1 9 '3D c_hcanco' . . . 50326 1 10 '3D c_cbcacon' . . . 50326 1 11 '3D cbcanco' . . . 50326 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' 13 2 . 50326 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 4 $software_4 . . 50326 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER C C 13 174.594 0.000 . 1 . . . . . 2 S CO . 50326 1 2 . 1 . 1 2 2 SER CA C 13 58.637 0.000 . 1 . . . . . 2 S CA . 50326 1 3 . 1 . 1 2 2 SER CB C 13 64.278 0.000 . 1 . . . . . 2 S CB . 50326 1 4 . 1 . 1 3 3 HIS H H 1 8.489 0.000 . 1 . . . . . 3 H HN . 50326 1 5 . 1 . 1 3 3 HIS C C 13 175.319 0.013 . 1 . . . . . 3 H CO . 50326 1 6 . 1 . 1 3 3 HIS CA C 13 56.570 0.074 . 1 . . . . . 3 H CA . 50326 1 7 . 1 . 1 3 3 HIS CB C 13 29.932 0.087 . 1 . . . . . 3 H CB . 50326 1 8 . 1 . 1 3 3 HIS N N 15 121.382 0.000 . 1 . . . . . 3 H N . 50326 1 9 . 1 . 1 4 4 MET H H 1 8.188 0.000 . 1 . . . . . 228 M HN . 50326 1 10 . 1 . 1 4 4 MET C C 13 176.308 0.004 . 1 . . . . . 228 M CO . 50326 1 11 . 1 . 1 4 4 MET CA C 13 55.784 0.030 . 1 . . . . . 228 M CA . 50326 1 12 . 1 . 1 4 4 MET CB C 13 32.522 0.000 . 1 . . . . . 228 M CB . 50326 1 13 . 1 . 1 4 4 MET N N 15 121.609 0.000 . 1 . . . . . 228 M N . 50326 1 14 . 1 . 1 5 5 GLU H H 1 8.298 0.000 . 1 . . . . . 229 E HN . 50326 1 15 . 1 . 1 5 5 GLU C C 13 176.557 0.000 . 1 . . . . . 229 E CO . 50326 1 16 . 1 . 1 5 5 GLU CA C 13 56.824 0.002 . 1 . . . . . 229 E CA . 50326 1 17 . 1 . 1 5 5 GLU CB C 13 30.022 0.039 . 1 . . . . . 229 E CB . 50326 1 18 . 1 . 1 5 5 GLU N N 15 122.248 0.000 . 1 . . . . . 229 E N . 50326 1 19 . 1 . 1 6 6 LEU H H 1 8.081 0.000 . 1 . . . . . 230 L HN . 50326 1 20 . 1 . 1 6 6 LEU C C 13 177.536 0.000 . 1 . . . . . 230 L CO . 50326 1 21 . 1 . 1 6 6 LEU CA C 13 55.311 0.076 . 1 . . . . . 230 L CA . 50326 1 22 . 1 . 1 6 6 LEU CB C 13 42.228 0.098 . 1 . . . . . 230 L CB . 50326 1 23 . 1 . 1 6 6 LEU N N 15 123.123 0.000 . 1 . . . . . 230 L N . 50326 1 24 . 1 . 1 7 7 LEU H H 1 8.020 0.000 . 1 . . . . . 231 L HN . 50326 1 25 . 1 . 1 7 7 LEU C C 13 177.284 0.006 . 1 . . . . . 231 L CO . 50326 1 26 . 1 . 1 7 7 LEU CA C 13 55.361 0.025 . 1 . . . . . 231 L CA . 50326 1 27 . 1 . 1 7 7 LEU CB C 13 42.267 0.040 . 1 . . . . . 231 L CB . 50326 1 28 . 1 . 1 7 7 LEU N N 15 122.526 0.000 . 1 . . . . . 231 L N . 50326 1 29 . 1 . 1 8 8 ASN H H 1 8.220 0.000 . 1 . . . . . 232 N HN . 50326 1 30 . 1 . 1 8 8 ASN C C 13 175.284 0.002 . 1 . . . . . 232 N CO . 50326 1 31 . 1 . 1 8 8 ASN CA C 13 53.348 0.000 . 1 . . . . . 232 N CA . 50326 1 32 . 1 . 1 8 8 ASN CB C 13 38.952 0.005 . 1 . . . . . 232 N CB . 50326 1 33 . 1 . 1 8 8 ASN N N 15 119.042 0.000 . 1 . . . . . 232 N N . 50326 1 34 . 1 . 1 9 9 GLU H H 1 8.155 0.000 . 1 . . . . . 233 E HN . 50326 1 35 . 1 . 1 9 9 GLU C C 13 176.502 0.001 . 1 . . . . . 233 E CO . 50326 1 36 . 1 . 1 9 9 GLU CA C 13 56.760 0.071 . 1 . . . . . 233 E CA . 50326 1 37 . 1 . 1 9 9 GLU CB C 13 30.456 0.074 . 1 . . . . . 233 E CB . 50326 1 38 . 1 . 1 9 9 GLU N N 15 121.152 0.000 . 1 . . . . . 233 E N . 50326 1 39 . 1 . 1 10 10 LYS H H 1 8.165 0.000 . 1 . . . . . 234 K HN . 50326 1 40 . 1 . 1 10 10 LYS C C 13 176.649 0.005 . 1 . . . . . 234 K CO . 50326 1 41 . 1 . 1 10 10 LYS CA C 13 56.204 0.016 . 1 . . . . . 234 K CA . 50326 1 42 . 1 . 1 10 10 LYS CB C 13 32.952 0.117 . 1 . . . . . 234 K CB . 50326 1 43 . 1 . 1 10 10 LYS N N 15 121.813 0.000 . 1 . . . . . 234 K N . 50326 1 44 . 1 . 1 11 11 SER H H 1 8.222 0.000 . 1 . . . . . 235 S HN . 50326 1 45 . 1 . 1 11 11 SER C C 13 173.011 0.001 . 1 . . . . . 235 S CO . 50326 1 46 . 1 . 1 11 11 SER CA C 13 56.653 0.009 . 1 . . . . . 235 S CA . 50326 1 47 . 1 . 1 11 11 SER CB C 13 63.236 0.007 . 1 . . . . . 235 S CB . 50326 1 48 . 1 . 1 11 11 SER N N 15 118.663 0.000 . 1 . . . . . 235 S N . 50326 1 49 . 1 . 1 12 12 PRO C C 13 177.377 0.000 . 1 . . . . . 236 P CO . 50326 1 50 . 1 . 1 12 12 PRO CA C 13 63.651 0.011 . 1 . . . . . 236 P CA . 50326 1 51 . 1 . 1 12 12 PRO CB C 13 32.131 0.000 . 1 . . . . . 236 P CB . 50326 1 52 . 1 . 1 12 12 PRO N N 15 138.138 0.000 . 1 . . . . . 236 P N . 50326 1 53 . 1 . 1 13 13 SER H H 1 8.286 0.000 . 1 . . . . . 237 S HN . 50326 1 54 . 1 . 1 13 13 SER C C 13 175.045 0.000 . 1 . . . . . 237 S CO . 50326 1 55 . 1 . 1 13 13 SER CA C 13 58.621 0.000 . 1 . . . . . 237 S CA . 50326 1 56 . 1 . 1 13 13 SER CB C 13 64.005 0.000 . 1 . . . . . 237 S CB . 50326 1 57 . 1 . 1 13 13 SER N N 15 115.987 0.000 . 1 . . . . . 237 S N . 50326 1 58 . 1 . 1 16 16 GLU C C 13 176.768 0.000 . 1 . . . . . 240 E CO . 50326 1 59 . 1 . 1 16 16 GLU CA C 13 56.709 0.000 . 1 . . . . . 240 E CA . 50326 1 60 . 1 . 1 16 16 GLU CB C 13 30.325 0.000 . 1 . . . . . 240 E CB . 50326 1 61 . 1 . 1 17 17 THR H H 1 8.016 0.000 . 1 . . . . . 241 T HN . 50326 1 62 . 1 . 1 17 17 THR C C 13 174.553 0.009 . 1 . . . . . 241 T CO . 50326 1 63 . 1 . 1 17 17 THR CA C 13 61.911 0.027 . 1 . . . . . 241 T CA . 50326 1 64 . 1 . 1 17 17 THR CB C 13 70.040 0.000 . 1 . . . . . 241 T CB . 50326 1 65 . 1 . 1 17 17 THR N N 15 115.005 0.000 . 1 . . . . . 241 T N . 50326 1 66 . 1 . 1 18 18 HIS H H 1 8.284 0.000 . 1 . . . . . 242 H HN . 50326 1 67 . 1 . 1 18 18 HIS C C 13 174.810 0.015 . 1 . . . . . 242 H CO . 50326 1 68 . 1 . 1 18 18 HIS CA C 13 56.029 0.012 . 1 . . . . . 242 H CA . 50326 1 69 . 1 . 1 18 18 HIS CB C 13 30.206 0.109 . 1 . . . . . 242 H CB . 50326 1 70 . 1 . 1 18 18 HIS N N 15 121.128 0.000 . 1 . . . . . 242 H N . 50326 1 71 . 1 . 1 19 19 ASP H H 1 8.211 0.000 . 1 . . . . . 243 D HN . 50326 1 72 . 1 . 1 19 19 ASP C C 13 175.978 0.008 . 1 . . . . . 243 D CO . 50326 1 73 . 1 . 1 19 19 ASP CA C 13 54.386 0.016 . 1 . . . . . 243 D CA . 50326 1 74 . 1 . 1 19 19 ASP CB C 13 41.291 0.000 . 1 . . . . . 243 D CB . 50326 1 75 . 1 . 1 19 19 ASP N N 15 121.090 0.000 . 1 . . . . . 243 D N . 50326 1 76 . 1 . 1 20 20 SER H H 1 8.076 0.000 . 1 . . . . . 244 S HN . 50326 1 77 . 1 . 1 20 20 SER C C 13 173.333 0.004 . 1 . . . . . 244 S CO . 50326 1 78 . 1 . 1 20 20 SER CA C 13 56.514 0.009 . 1 . . . . . 244 S CA . 50326 1 79 . 1 . 1 20 20 SER CB C 13 63.637 0.023 . 1 . . . . . 244 S CB . 50326 1 80 . 1 . 1 20 20 SER N N 15 116.915 0.000 . 1 . . . . . 244 S N . 50326 1 81 . 1 . 1 21 21 PRO C C 13 177.043 0.000 . 1 . . . . . 245 P CO . 50326 1 82 . 1 . 1 21 21 PRO CA C 13 63.709 0.021 . 1 . . . . . 245 P CA . 50326 1 83 . 1 . 1 21 21 PRO CB C 13 31.916 0.000 . 1 . . . . . 245 P CB . 50326 1 84 . 1 . 1 21 21 PRO N N 15 137.527 0.000 . 1 . . . . . 245 P N . 50326 1 85 . 1 . 1 22 22 PHE H H 1 7.996 0.000 . 1 . . . . . 246 F HN . 50326 1 86 . 1 . 1 22 22 PHE C C 13 175.954 0.003 . 1 . . . . . 246 F CO . 50326 1 87 . 1 . 1 22 22 PHE CA C 13 58.272 0.013 . 1 . . . . . 246 F CA . 50326 1 88 . 1 . 1 22 22 PHE CB C 13 39.347 0.010 . 1 . . . . . 246 F CB . 50326 1 89 . 1 . 1 22 22 PHE N N 15 119.387 0.000 . 1 . . . . . 246 F N . 50326 1 90 . 1 . 1 23 23 CYS H H 1 7.821 0.000 . 1 . . . . . 247 C HN . 50326 1 91 . 1 . 1 23 23 CYS C C 13 174.486 0.009 . 1 . . . . . 247 C CO . 50326 1 92 . 1 . 1 23 23 CYS CA C 13 58.825 0.008 . 1 . . . . . 247 C CA . 50326 1 93 . 1 . 1 23 23 CYS CB C 13 28.020 0.029 . 1 . . . . . 247 C CB . 50326 1 94 . 1 . 1 23 23 CYS N N 15 120.709 0.000 . 1 . . . . . 247 C N . 50326 1 95 . 1 . 1 24 24 LEU H H 1 8.100 0.000 . 1 . . . . . 248 L HN . 50326 1 96 . 1 . 1 24 24 LEU C C 13 177.559 0.006 . 1 . . . . . 248 L CO . 50326 1 97 . 1 . 1 24 24 LEU CA C 13 55.650 0.022 . 1 . . . . . 248 L CA . 50326 1 98 . 1 . 1 24 24 LEU CB C 13 42.365 0.000 . 1 . . . . . 248 L CB . 50326 1 99 . 1 . 1 24 24 LEU N N 15 124.910 0.000 . 1 . . . . . 248 L N . 50326 1 100 . 1 . 1 25 25 ARG H H 1 8.056 0.000 . 1 . . . . . 249 R HN . 50326 1 101 . 1 . 1 25 25 ARG C C 13 176.524 0.001 . 1 . . . . . 249 R CO . 50326 1 102 . 1 . 1 25 25 ARG CA C 13 56.558 0.100 . 1 . . . . . 249 R CA . 50326 1 103 . 1 . 1 25 25 ARG CB C 13 30.715 0.010 . 1 . . . . . 249 R CB . 50326 1 104 . 1 . 1 25 25 ARG N N 15 121.875 0.000 . 1 . . . . . 249 R N . 50326 1 105 . 1 . 1 26 26 LYS H H 1 8.159 0.000 . 1 . . . . . 250 K HN . 50326 1 106 . 1 . 1 26 26 LYS C C 13 176.835 0.003 . 1 . . . . . 250 K CO . 50326 1 107 . 1 . 1 26 26 LYS CA C 13 56.654 0.000 . 1 . . . . . 250 K CA . 50326 1 108 . 1 . 1 26 26 LYS CB C 13 32.873 0.000 . 1 . . . . . 250 K CB . 50326 1 109 . 1 . 1 26 26 LYS N N 15 122.714 0.000 . 1 . . . . . 250 K N . 50326 1 110 . 1 . 1 27 27 GLN H H 1 8.273 0.000 . 1 . . . . . 251 Q HN . 50326 1 111 . 1 . 1 27 27 GLN C C 13 176.216 0.001 . 1 . . . . . 251 Q CO . 50326 1 112 . 1 . 1 27 27 GLN CA C 13 55.979 0.014 . 1 . . . . . 251 Q CA . 50326 1 113 . 1 . 1 27 27 GLN CB C 13 29.563 0.088 . 1 . . . . . 251 Q CB . 50326 1 114 . 1 . 1 27 27 GLN N N 15 121.647 0.000 . 1 . . . . . 251 Q N . 50326 1 115 . 1 . 1 28 28 SER H H 1 8.218 0.000 . 1 . . . . . 252 S HN . 50326 1 116 . 1 . 1 28 28 SER C C 13 174.765 0.066 . 1 . . . . . 252 S CO . 50326 1 117 . 1 . 1 28 28 SER CA C 13 58.643 0.116 . 1 . . . . . 252 S CA . 50326 1 118 . 1 . 1 28 28 SER CB C 13 63.881 0.065 . 1 . . . . . 252 S CB . 50326 1 119 . 1 . 1 28 28 SER N N 15 117.135 0.000 . 1 . . . . . 252 S N . 50326 1 120 . 1 . 1 29 29 HIS C C 13 175.061 0.000 . 1 . . . . . 253 H CO . 50326 1 121 . 1 . 1 29 29 HIS CA C 13 56.301 0.141 . 1 . . . . . 253 H CA . 50326 1 122 . 1 . 1 29 29 HIS CB C 13 30.274 0.000 . 1 . . . . . 253 H CB . 50326 1 123 . 1 . 1 29 29 HIS N N 15 121.752 0.000 . 1 . . . . . 253 H N . 50326 1 124 . 1 . 1 30 30 ASP H H 1 8.135 0.000 . 1 . . . . . 254 D HN . 50326 1 125 . 1 . 1 30 30 ASP C C 13 176.233 0.027 . 1 . . . . . 254 D CO . 50326 1 126 . 1 . 1 30 30 ASP CA C 13 54.419 0.014 . 1 . . . . . 254 D CA . 50326 1 127 . 1 . 1 30 30 ASP CB C 13 41.135 0.058 . 1 . . . . . 254 D CB . 50326 1 128 . 1 . 1 30 30 ASP N N 15 121.223 0.000 . 1 . . . . . 254 D N . 50326 1 129 . 1 . 1 31 31 ASN H H 1 8.283 0.000 . 1 . . . . . 255 N HN . 50326 1 130 . 1 . 1 31 31 ASN C C 13 175.740 0.006 . 1 . . . . . 255 N CO . 50326 1 131 . 1 . 1 31 31 ASN CA C 13 53.499 0.014 . 1 . . . . . 255 N CA . 50326 1 132 . 1 . 1 31 31 ASN CB C 13 38.645 0.010 . 1 . . . . . 255 N CB . 50326 1 133 . 1 . 1 31 31 ASN N N 15 119.886 0.000 . 1 . . . . . 255 N N . 50326 1 134 . 1 . 1 32 32 ARG H H 1 8.028 0.000 . 1 . . . . . 256 R HN . 50326 1 135 . 1 . 1 32 32 ARG C C 13 176.831 0.034 . 1 . . . . . 256 R CO . 50326 1 136 . 1 . 1 32 32 ARG CA C 13 56.928 0.102 . 1 . . . . . 256 R CA . 50326 1 137 . 1 . 1 32 32 ARG CB C 13 30.462 0.068 . 1 . . . . . 256 R CB . 50326 1 138 . 1 . 1 32 32 ARG N N 15 120.619 0.000 . 1 . . . . . 256 R N . 50326 1 139 . 1 . 1 33 33 LYS H H 1 8.113 0.000 . 1 . . . . . 257 K HN . 50326 1 140 . 1 . 1 33 33 LYS C C 13 177.041 0.002 . 1 . . . . . 257 K CO . 50326 1 141 . 1 . 1 33 33 LYS CA C 13 56.478 0.000 . 1 . . . . . 257 K CA . 50326 1 142 . 1 . 1 33 33 LYS CB C 13 32.854 0.039 . 1 . . . . . 257 K CB . 50326 1 143 . 1 . 1 33 33 LYS N N 15 121.567 0.000 . 1 . . . . . 257 K N . 50326 1 144 . 1 . 1 34 34 SER H H 1 8.183 0.000 . 1 . . . . . 258 S HN . 50326 1 145 . 1 . 1 34 34 SER C C 13 175.252 0.003 . 1 . . . . . 258 S CO . 50326 1 146 . 1 . 1 34 34 SER CA C 13 58.627 0.006 . 1 . . . . . 258 S CA . 50326 1 147 . 1 . 1 34 34 SER CB C 13 64.025 0.059 . 1 . . . . . 258 S CB . 50326 1 148 . 1 . 1 34 34 SER N N 15 116.885 0.000 . 1 . . . . . 258 S N . 50326 1 149 . 1 . 1 35 35 THR H H 1 8.081 0.000 . 1 . . . . . 259 T HN . 50326 1 150 . 1 . 1 35 35 THR C C 13 174.919 0.006 . 1 . . . . . 259 T CO . 50326 1 151 . 1 . 1 35 35 THR CA C 13 62.112 0.006 . 1 . . . . . 259 T CA . 50326 1 152 . 1 . 1 35 35 THR CB C 13 69.767 0.019 . 1 . . . . . 259 T CB . 50326 1 153 . 1 . 1 35 35 THR N N 15 115.578 0.000 . 1 . . . . . 259 T N . 50326 1 154 . 1 . 1 36 36 SER H H 1 8.058 0.000 . 1 . . . . . 260 S HN . 50326 1 155 . 1 . 1 36 36 SER C C 13 174.315 0.007 . 1 . . . . . 260 S CO . 50326 1 156 . 1 . 1 36 36 SER CA C 13 58.690 0.006 . 1 . . . . . 260 S CA . 50326 1 157 . 1 . 1 36 36 SER CB C 13 63.956 0.010 . 1 . . . . . 260 S CB . 50326 1 158 . 1 . 1 36 36 SER N N 15 117.749 0.000 . 1 . . . . . 260 S N . 50326 1 159 . 1 . 1 37 37 PHE H H 1 7.999 0.000 . 1 . . . . . 261 F HN . 50326 1 160 . 1 . 1 37 37 PHE C C 13 175.685 0.002 . 1 . . . . . 261 F CO . 50326 1 161 . 1 . 1 37 37 PHE CA C 13 58.172 0.031 . 1 . . . . . 261 F CA . 50326 1 162 . 1 . 1 37 37 PHE CB C 13 39.587 0.005 . 1 . . . . . 261 F CB . 50326 1 163 . 1 . 1 37 37 PHE N N 15 122.034 0.000 . 1 . . . . . 261 F N . 50326 1 164 . 1 . 1 38 38 MET H H 1 7.967 0.000 . 1 . . . . . 262 M HN . 50326 1 165 . 1 . 1 38 38 MET C C 13 175.819 0.009 . 1 . . . . . 262 M CO . 50326 1 166 . 1 . 1 38 38 MET CA C 13 55.326 0.002 . 1 . . . . . 262 M CA . 50326 1 167 . 1 . 1 38 38 MET CB C 13 32.942 0.039 . 1 . . . . . 262 M CB . 50326 1 168 . 1 . 1 38 38 MET N N 15 122.045 0.000 . 1 . . . . . 262 M N . 50326 1 169 . 1 . 1 39 39 SER H H 1 8.080 0.000 . 1 . . . . . 263 S HN . 50326 1 170 . 1 . 1 39 39 SER C C 13 174.451 0.003 . 1 . . . . . 263 S CO . 50326 1 171 . 1 . 1 39 39 SER CA C 13 58.454 0.015 . 1 . . . . . 263 S CA . 50326 1 172 . 1 . 1 39 39 SER CB C 13 64.005 0.059 . 1 . . . . . 263 S CB . 50326 1 173 . 1 . 1 39 39 SER N N 15 117.544 0.000 . 1 . . . . . 263 S N . 50326 1 174 . 1 . 1 40 40 VAL H H 1 8.014 0.000 . 1 . . . . . 264 V HN . 50326 1 175 . 1 . 1 40 40 VAL C C 13 176.191 0.000 . 1 . . . . . 264 V CO . 50326 1 176 . 1 . 1 40 40 VAL CA C 13 62.013 0.011 . 1 . . . . . 264 V CA . 50326 1 177 . 1 . 1 40 40 VAL CB C 13 33.059 0.049 . 1 . . . . . 264 V CB . 50326 1 178 . 1 . 1 40 40 VAL N N 15 121.639 0.000 . 1 . . . . . 264 V N . 50326 1 179 . 1 . 1 41 41 SER H H 1 8.320 0.000 . 1 . . . . . 265 S HN . 50326 1 180 . 1 . 1 41 41 SER C C 13 172.839 0.005 . 1 . . . . . 265 S CO . 50326 1 181 . 1 . 1 41 41 SER CA C 13 56.573 0.037 . 1 . . . . . 265 S CA . 50326 1 182 . 1 . 1 41 41 SER CB C 13 63.236 0.085 . 1 . . . . . 265 S CB . 50326 1 183 . 1 . 1 41 41 SER N N 15 121.471 0.000 . 1 . . . . . 265 S N . 50326 1 184 . 1 . 1 42 42 PRO C C 13 177.146 0.000 . 1 . . . . . 266 P CO . 50326 1 185 . 1 . 1 42 42 PRO CA C 13 63.448 0.000 . 1 . . . . . 266 P CA . 50326 1 186 . 1 . 1 42 42 PRO CB C 13 32.248 0.000 . 1 . . . . . 266 P CB . 50326 1 187 . 1 . 1 42 42 PRO N N 15 137.967 0.000 . 1 . . . . . 266 P N . 50326 1 188 . 1 . 1 43 43 SER H H 1 8.219 0.000 . 1 . . . . . 267 S HN . 50326 1 189 . 1 . 1 43 43 SER C C 13 174.913 0.002 . 1 . . . . . 267 S CO . 50326 1 190 . 1 . 1 43 43 SER CA C 13 58.590 0.004 . 1 . . . . . 267 S CA . 50326 1 191 . 1 . 1 43 43 SER CB C 13 63.966 0.039 . 1 . . . . . 267 S CB . 50326 1 192 . 1 . 1 43 43 SER N N 15 116.134 0.000 . 1 . . . . . 267 S N . 50326 1 193 . 1 . 1 44 44 LYS H H 1 8.222 0.000 . 1 . . . . . 268 K HN . 50326 1 194 . 1 . 1 44 44 LYS C C 13 176.557 0.009 . 1 . . . . . 268 K CO . 50326 1 195 . 1 . 1 44 44 LYS CA C 13 56.429 0.006 . 1 . . . . . 268 K CA . 50326 1 196 . 1 . 1 44 44 LYS CB C 13 32.971 0.000 . 1 . . . . . 268 K CB . 50326 1 197 . 1 . 1 44 44 LYS N N 15 123.374 0.000 . 1 . . . . . 268 K N . 50326 1 198 . 1 . 1 45 45 GLU H H 1 8.144 0.000 . 1 . . . . . 269 E HN . 50326 1 199 . 1 . 1 45 45 GLU C C 13 176.340 0.008 . 1 . . . . . 269 E CO . 50326 1 200 . 1 . 1 45 45 GLU CA C 13 56.525 0.031 . 1 . . . . . 269 E CA . 50326 1 201 . 1 . 1 45 45 GLU CB C 13 30.373 0.039 . 1 . . . . . 269 E CB . 50326 1 202 . 1 . 1 45 45 GLU N N 15 122.016 0.000 . 1 . . . . . 269 E N . 50326 1 203 . 1 . 1 46 46 ILE H H 1 8.098 0.000 . 1 . . . . . 270 I HN . 50326 1 204 . 1 . 1 46 46 ILE C C 13 176.180 0.010 . 1 . . . . . 270 I CO . 50326 1 205 . 1 . 1 46 46 ILE CA C 13 61.093 0.007 . 1 . . . . . 270 I CA . 50326 1 206 . 1 . 1 46 46 ILE CB C 13 38.572 0.014 . 1 . . . . . 270 I CB . 50326 1 207 . 1 . 1 46 46 ILE N N 15 123.628 0.000 . 1 . . . . . 270 I N . 50326 1 208 . 1 . 1 47 47 LYS H H 1 8.261 0.000 . 1 . . . . . 271 K HN . 50326 1 209 . 1 . 1 47 47 LYS C C 13 176.317 0.009 . 1 . . . . . 271 K CO . 50326 1 210 . 1 . 1 47 47 LYS CA C 13 56.133 0.012 . 1 . . . . . 271 K CA . 50326 1 211 . 1 . 1 47 47 LYS CB C 13 33.185 0.069 . 1 . . . . . 271 K CB . 50326 1 212 . 1 . 1 47 47 LYS N N 15 126.744 0.000 . 1 . . . . . 271 K N . 50326 1 213 . 1 . 1 48 48 ILE H H 1 8.159 0.000 . 1 . . . . . 272 I HN . 50326 1 214 . 1 . 1 48 48 ILE C C 13 176.419 0.023 . 1 . . . . . 272 I CO . 50326 1 215 . 1 . 1 48 48 ILE CA C 13 61.004 0.003 . 1 . . . . . 272 I CA . 50326 1 216 . 1 . 1 48 48 ILE CB C 13 38.572 0.014 . 1 . . . . . 272 I CB . 50326 1 217 . 1 . 1 48 48 ILE N N 15 124.136 0.000 . 1 . . . . . 272 I N . 50326 1 218 . 1 . 1 49 49 VAL H H 1 8.204 0.000 . 1 . . . . . 273 V HN . 50326 1 219 . 1 . 1 49 49 VAL C C 13 176.201 0.010 . 1 . . . . . 273 V CO . 50326 1 220 . 1 . 1 49 49 VAL CA C 13 62.341 0.008 . 1 . . . . . 273 V CA . 50326 1 221 . 1 . 1 49 49 VAL CB C 13 32.873 0.059 . 1 . . . . . 273 V CB . 50326 1 222 . 1 . 1 49 49 VAL N N 15 126.022 0.000 . 1 . . . . . 273 V N . 50326 1 223 . 1 . 1 50 50 SER H H 1 8.258 0.000 . 1 . . . . . 274 S HN . 50326 1 224 . 1 . 1 50 50 SER C C 13 174.323 0.010 . 1 . . . . . 274 S CO . 50326 1 225 . 1 . 1 50 50 SER CA C 13 58.361 0.006 . 1 . . . . . 274 S CA . 50326 1 226 . 1 . 1 50 50 SER CB C 13 64.019 0.035 . 1 . . . . . 274 S CB . 50326 1 227 . 1 . 1 50 50 SER N N 15 120.429 0.000 . 1 . . . . . 274 S N . 50326 1 228 . 1 . 1 51 51 ALA H H 1 8.267 0.000 . 1 . . . . . 275 A HN . 50326 1 229 . 1 . 1 51 51 ALA C C 13 177.906 0.005 . 1 . . . . . 275 A CO . 50326 1 230 . 1 . 1 51 51 ALA CA C 13 52.709 0.002 . 1 . . . . . 275 A CA . 50326 1 231 . 1 . 1 51 51 ALA CB C 13 19.314 0.024 . 1 . . . . . 275 A CB . 50326 1 232 . 1 . 1 51 51 ALA N N 15 126.687 0.000 . 1 . . . . . 275 A N . 50326 1 233 . 1 . 1 52 52 VAL H H 1 7.925 0.000 . 1 . . . . . 276 V HN . 50326 1 234 . 1 . 1 52 52 VAL C C 13 176.430 0.001 . 1 . . . . . 276 V CO . 50326 1 235 . 1 . 1 52 52 VAL CA C 13 62.719 0.021 . 1 . . . . . 276 V CA . 50326 1 236 . 1 . 1 52 52 VAL CB C 13 32.648 0.010 . 1 . . . . . 276 V CB . 50326 1 237 . 1 . 1 52 52 VAL N N 15 119.776 0.000 . 1 . . . . . 276 V N . 50326 1 238 . 1 . 1 53 53 ARG H H 1 8.246 0.000 . 1 . . . . . 277 R HN . 50326 1 239 . 1 . 1 53 53 ARG C C 13 176.513 0.012 . 1 . . . . . 277 R CO . 50326 1 240 . 1 . 1 53 53 ARG CA C 13 56.270 0.118 . 1 . . . . . 277 R CA . 50326 1 241 . 1 . 1 53 53 ARG CB C 13 30.764 0.059 . 1 . . . . . 277 R CB . 50326 1 242 . 1 . 1 53 53 ARG N N 15 125.660 0.000 . 1 . . . . . 277 R N . 50326 1 243 . 1 . 1 54 54 ARG H H 1 8.347 0.000 . 1 . . . . . 278 R HN . 50326 1 244 . 1 . 1 54 54 ARG C C 13 176.768 0.000 . 1 . . . . . 278 R CO . 50326 1 245 . 1 . 1 54 54 ARG CA C 13 56.439 0.015 . 1 . . . . . 278 R CA . 50326 1 246 . 1 . 1 54 54 ARG CB C 13 30.940 0.019 . 1 . . . . . 278 R CB . 50326 1 247 . 1 . 1 54 54 ARG N N 15 123.452 0.000 . 1 . . . . . 278 R N . 50326 1 248 . 1 . 1 55 55 SER H H 1 8.318 0.000 . 1 . . . . . 279 S HN . 50326 1 249 . 1 . 1 55 55 SER C C 13 174.952 0.009 . 1 . . . . . 279 S CO . 50326 1 250 . 1 . 1 55 55 SER CA C 13 58.694 0.013 . 1 . . . . . 279 S CA . 50326 1 251 . 1 . 1 55 55 SER CB C 13 64.097 0.025 . 1 . . . . . 279 S CB . 50326 1 252 . 1 . 1 55 55 SER N N 15 117.253 0.000 . 1 . . . . . 279 S N . 50326 1 253 . 1 . 1 56 56 SER H H 1 8.262 0.000 . 1 . . . . . 280 S HN . 50326 1 254 . 1 . 1 56 56 SER C C 13 174.889 0.016 . 1 . . . . . 280 S CO . 50326 1 255 . 1 . 1 56 56 SER CA C 13 58.734 0.035 . 1 . . . . . 280 S CA . 50326 1 256 . 1 . 1 56 56 SER CB C 13 64.061 0.090 . 1 . . . . . 280 S CB . 50326 1 257 . 1 . 1 56 56 SER N N 15 117.984 0.000 . 1 . . . . . 280 S N . 50326 1 258 . 1 . 1 57 57 MET H H 1 8.189 0.000 . 1 . . . . . 281 M HN . 50326 1 259 . 1 . 1 57 57 MET C C 13 176.660 0.000 . 1 . . . . . 281 M CO . 50326 1 260 . 1 . 1 57 57 MET CA C 13 55.862 0.038 . 1 . . . . . 281 M CA . 50326 1 261 . 1 . 1 57 57 MET CB C 13 32.707 0.127 . 1 . . . . . 281 M CB . 50326 1 262 . 1 . 1 57 57 MET N N 15 121.706 0.000 . 1 . . . . . 281 M N . 50326 1 263 . 1 . 1 58 58 SER H H 1 8.114 0.000 . 1 . . . . . 282 S HN . 50326 1 264 . 1 . 1 58 58 SER C C 13 174.986 0.074 . 1 . . . . . 282 S CO . 50326 1 265 . 1 . 1 58 58 SER CA C 13 58.755 0.062 . 1 . . . . . 282 S CA . 50326 1 266 . 1 . 1 58 58 SER CB C 13 63.947 0.020 . 1 . . . . . 282 S CB . 50326 1 267 . 1 . 1 58 58 SER N N 15 116.545 0.000 . 1 . . . . . 282 S N . 50326 1 268 . 1 . 1 59 59 SER H H 1 8.203 0.000 . 1 . . . . . 283 S HN . 50326 1 269 . 1 . 1 59 59 SER C C 13 174.805 0.022 . 1 . . . . . 283 S CO . 50326 1 270 . 1 . 1 59 59 SER CA C 13 58.754 0.000 . 1 . . . . . 283 S CA . 50326 1 271 . 1 . 1 59 59 SER CB C 13 63.873 0.103 . 1 . . . . . 283 S CB . 50326 1 272 . 1 . 1 59 59 SER N N 15 117.859 0.000 . 1 . . . . . 283 S N . 50326 1 273 . 1 . 1 60 60 CYS H H 1 8.167 0.000 . 1 . . . . . 284 C HN . 50326 1 274 . 1 . 1 60 60 CYS C C 13 175.338 0.000 . 1 . . . . . 284 C CO . 50326 1 275 . 1 . 1 60 60 CYS CA C 13 58.911 0.008 . 1 . . . . . 284 C CA . 50326 1 276 . 1 . 1 60 60 CYS CB C 13 27.956 0.035 . 1 . . . . . 284 C CB . 50326 1 277 . 1 . 1 60 60 CYS N N 15 120.469 0.000 . 1 . . . . . 284 C N . 50326 1 278 . 1 . 1 61 61 GLY H H 1 8.235 0.000 . 1 . . . . . 285 G HN . 50326 1 279 . 1 . 1 61 61 GLY C C 13 174.517 0.010 . 1 . . . . . 285 G CO . 50326 1 280 . 1 . 1 61 61 GLY CA C 13 45.508 0.002 . 1 . . . . . 285 G CA . 50326 1 281 . 1 . 1 61 61 GLY N N 15 111.256 0.000 . 1 . . . . . 285 G N . 50326 1 282 . 1 . 1 62 62 SER H H 1 8.134 0.000 . 1 . . . . . 286 S HN . 50326 1 283 . 1 . 1 62 62 SER C C 13 175.125 0.011 . 1 . . . . . 286 S CO . 50326 1 284 . 1 . 1 62 62 SER CA C 13 58.756 0.080 . 1 . . . . . 286 S CA . 50326 1 285 . 1 . 1 62 62 SER CB C 13 64.156 0.005 . 1 . . . . . 286 S CB . 50326 1 286 . 1 . 1 62 62 SER N N 15 115.859 0.000 . 1 . . . . . 286 S N . 50326 1 287 . 1 . 1 63 63 SER H H 1 8.284 0.000 . 1 . . . . . 287 S HN . 50326 1 288 . 1 . 1 63 63 SER C C 13 175.153 0.007 . 1 . . . . . 287 S CO . 50326 1 289 . 1 . 1 63 63 SER CA C 13 58.950 0.047 . 1 . . . . . 287 S CA . 50326 1 290 . 1 . 1 63 63 SER CB C 13 63.971 0.005 . 1 . . . . . 287 S CB . 50326 1 291 . 1 . 1 63 63 SER N N 15 117.651 0.000 . 1 . . . . . 287 S N . 50326 1 292 . 1 . 1 64 64 GLY H H 1 8.120 0.000 . 1 . . . . . 288 G HN . 50326 1 293 . 1 . 1 64 64 GLY C C 13 173.762 0.003 . 1 . . . . . 288 G CO . 50326 1 294 . 1 . 1 64 64 GLY CA C 13 45.290 0.000 . 1 . . . . . 288 G CA . 50326 1 295 . 1 . 1 64 64 GLY N N 15 110.225 0.000 . 1 . . . . . 288 G N . 50326 1 296 . 1 . 1 65 65 TYR H H 1 7.776 0.000 . 1 . . . . . 289 Y HN . 50326 1 297 . 1 . 1 65 65 TYR C C 13 175.581 0.006 . 1 . . . . . 289 Y CO . 50326 1 298 . 1 . 1 65 65 TYR CA C 13 58.395 0.107 . 1 . . . . . 289 Y CA . 50326 1 299 . 1 . 1 65 65 TYR CB C 13 39.060 0.093 . 1 . . . . . 289 Y CB . 50326 1 300 . 1 . 1 65 65 TYR N N 15 120.032 0.000 . 1 . . . . . 289 Y N . 50326 1 301 . 1 . 1 66 66 PHE H H 1 7.954 0.000 . 1 . . . . . 290 F HN . 50326 1 302 . 1 . 1 66 66 PHE C C 13 175.367 0.005 . 1 . . . . . 290 F CO . 50326 1 303 . 1 . 1 66 66 PHE CA C 13 57.697 0.056 . 1 . . . . . 290 F CA . 50326 1 304 . 1 . 1 66 66 PHE CB C 13 39.936 0.085 . 1 . . . . . 290 F CB . 50326 1 305 . 1 . 1 66 66 PHE N N 15 121.997 0.000 . 1 . . . . . 290 F N . 50326 1 306 . 1 . 1 67 67 SER H H 1 7.970 0.000 . 1 . . . . . 291 S HN . 50326 1 307 . 1 . 1 67 67 SER C C 13 174.406 0.007 . 1 . . . . . 291 S CO . 50326 1 308 . 1 . 1 67 67 SER CA C 13 58.180 0.007 . 1 . . . . . 291 S CA . 50326 1 309 . 1 . 1 67 67 SER CB C 13 64.097 0.103 . 1 . . . . . 291 S CB . 50326 1 310 . 1 . 1 67 67 SER N N 15 117.357 0.000 . 1 . . . . . 291 S N . 50326 1 311 . 1 . 1 68 68 SER H H 1 8.166 0.000 . 1 . . . . . 292 S HN . 50326 1 312 . 1 . 1 68 68 SER C C 13 174.301 0.000 . 1 . . . . . 292 S CO . 50326 1 313 . 1 . 1 68 68 SER CA C 13 58.383 0.000 . 1 . . . . . 292 S CA . 50326 1 314 . 1 . 1 68 68 SER CB C 13 64.210 0.000 . 1 . . . . . 292 S CB . 50326 1 315 . 1 . 1 68 68 SER N N 15 117.892 0.000 . 1 . . . . . 292 S N . 50326 1 316 . 1 . 1 69 69 SER H H 1 8.121 0.000 . 1 . . . . . 293 S HN . 50326 1 317 . 1 . 1 69 69 SER C C 13 172.898 0.003 . 1 . . . . . 293 S CO . 50326 1 318 . 1 . 1 69 69 SER CA C 13 56.642 0.008 . 1 . . . . . 293 S CA . 50326 1 319 . 1 . 1 69 69 SER CB C 13 63.451 0.027 . 1 . . . . . 293 S CB . 50326 1 320 . 1 . 1 69 69 SER N N 15 118.642 0.000 . 1 . . . . . 293 S N . 50326 1 321 . 1 . 1 70 70 PRO C C 13 177.216 0.000 . 1 . . . . . 294 P CO . 50326 1 322 . 1 . 1 70 70 PRO CA C 13 63.550 0.000 . 1 . . . . . 294 P CA . 50326 1 323 . 1 . 1 70 70 PRO CB C 13 32.190 0.000 . 1 . . . . . 294 P CB . 50326 1 324 . 1 . 1 70 70 PRO N N 15 138.077 0.000 . 1 . . . . . 294 P N . 50326 1 325 . 1 . 1 71 71 THR H H 1 8.087 0.000 . 1 . . . . . 295 T HN . 50326 1 326 . 1 . 1 71 71 THR C C 13 174.766 0.016 . 1 . . . . . 295 T CO . 50326 1 327 . 1 . 1 71 71 THR CA C 13 62.201 0.003 . 1 . . . . . 295 T CA . 50326 1 328 . 1 . 1 71 71 THR CB C 13 69.913 0.029 . 1 . . . . . 295 T CB . 50326 1 329 . 1 . 1 71 71 THR N N 15 114.960 0.000 . 1 . . . . . 295 T N . 50326 1 330 . 1 . 1 72 72 LEU H H 1 8.141 0.000 . 1 . . . . . 296 L HN . 50326 1 331 . 1 . 1 72 72 LEU C C 13 177.593 0.004 . 1 . . . . . 296 L CO . 50326 1 332 . 1 . 1 72 72 LEU CA C 13 55.197 0.009 . 1 . . . . . 296 L CA . 50326 1 333 . 1 . 1 72 72 LEU CB C 13 42.517 0.093 . 1 . . . . . 296 L CB . 50326 1 334 . 1 . 1 72 72 LEU N N 15 125.103 0.000 . 1 . . . . . 296 L N . 50326 1 335 . 1 . 1 73 73 SER H H 1 8.192 0.000 . 1 . . . . . 297 S HN . 50326 1 336 . 1 . 1 73 73 SER C C 13 174.662 0.003 . 1 . . . . . 297 S CO . 50326 1 337 . 1 . 1 73 73 SER CA C 13 58.453 0.051 . 1 . . . . . 297 S CA . 50326 1 338 . 1 . 1 73 73 SER CB C 13 64.002 0.085 . 1 . . . . . 297 S CB . 50326 1 339 . 1 . 1 73 73 SER N N 15 116.892 0.000 . 1 . . . . . 297 S N . 50326 1 340 . 1 . 1 74 74 SER H H 1 8.159 0.000 . 1 . . . . . 298 S HN . 50326 1 341 . 1 . 1 74 74 SER C C 13 174.326 0.016 . 1 . . . . . 298 S CO . 50326 1 342 . 1 . 1 74 74 SER CA C 13 58.352 0.012 . 1 . . . . . 298 S CA . 50326 1 343 . 1 . 1 74 74 SER CB C 13 64.137 0.073 . 1 . . . . . 298 S CB . 50326 1 344 . 1 . 1 74 74 SER N N 15 117.880 0.000 . 1 . . . . . 298 S N . 50326 1 345 . 1 . 1 75 75 SER H H 1 8.115 0.000 . 1 . . . . . 299 S HN . 50326 1 346 . 1 . 1 75 75 SER C C 13 171.935 0.002 . 1 . . . . . 299 S CO . 50326 1 347 . 1 . 1 75 75 SER CA C 13 56.788 0.017 . 1 . . . . . 299 S CA . 50326 1 348 . 1 . 1 75 75 SER CB C 13 63.261 0.008 . 1 . . . . . 299 S CB . 50326 1 349 . 1 . 1 75 75 SER N N 15 118.962 0.000 . 1 . . . . . 299 S N . 50326 1 350 . 1 . 1 76 76 PRO C C 13 174.733 0.000 . 1 . . . . . 300 P CO . 50326 1 351 . 1 . 1 76 76 PRO CA C 13 61.806 0.005 . 1 . . . . . 300 P CA . 50326 1 352 . 1 . 1 76 76 PRO CB C 13 31.074 0.000 . 1 . . . . . 300 P CB . 50326 1 353 . 1 . 1 76 76 PRO N N 15 139.335 0.000 . 1 . . . . . 300 P N . 50326 1 354 . 1 . 1 77 77 PRO C C 13 176.835 0.000 . 1 . . . . . 301 P CO . 50326 1 355 . 1 . 1 77 77 PRO CA C 13 63.006 0.032 . 1 . . . . . 301 P CA . 50326 1 356 . 1 . 1 77 77 PRO CB C 13 32.091 0.000 . 1 . . . . . 301 P CB . 50326 1 357 . 1 . 1 77 77 PRO N N 15 135.537 0.000 . 1 . . . . . 301 P N . 50326 1 358 . 1 . 1 78 78 VAL H H 1 8.128 0.000 . 1 . . . . . 302 V HN . 50326 1 359 . 1 . 1 78 78 VAL C C 13 176.328 0.042 . 1 . . . . . 302 V CO . 50326 1 360 . 1 . 1 78 78 VAL CA C 13 62.453 0.002 . 1 . . . . . 302 V CA . 50326 1 361 . 1 . 1 78 78 VAL CB C 13 32.712 0.102 . 1 . . . . . 302 V CB . 50326 1 362 . 1 . 1 78 78 VAL N N 15 121.119 0.000 . 1 . . . . . 302 V N . 50326 1 363 . 1 . 1 79 79 LEU H H 1 8.247 0.000 . 1 . . . . . 303 L HN . 50326 1 364 . 1 . 1 79 79 LEU C C 13 177.094 0.008 . 1 . . . . . 303 L CO . 50326 1 365 . 1 . 1 79 79 LEU CA C 13 54.958 0.006 . 1 . . . . . 303 L CA . 50326 1 366 . 1 . 1 79 79 LEU CB C 13 42.399 0.034 . 1 . . . . . 303 L CB . 50326 1 367 . 1 . 1 79 79 LEU N N 15 126.828 0.000 . 1 . . . . . 303 L N . 50326 1 368 . 1 . 1 80 80 CYS H H 1 8.198 0.000 . 1 . . . . . 304 C HN . 50326 1 369 . 1 . 1 80 80 CYS C C 13 173.982 0.003 . 1 . . . . . 304 C CO . 50326 1 370 . 1 . 1 80 80 CYS CA C 13 58.255 0.010 . 1 . . . . . 304 C CA . 50326 1 371 . 1 . 1 80 80 CYS CB C 13 28.084 0.073 . 1 . . . . . 304 C CB . 50326 1 372 . 1 . 1 80 80 CYS N N 15 120.761 0.000 . 1 . . . . . 304 C N . 50326 1 373 . 1 . 1 81 81 ASN H H 1 8.463 0.000 . 1 . . . . . 305 N HN . 50326 1 374 . 1 . 1 81 81 ASN C C 13 173.633 0.003 . 1 . . . . . 305 N CO . 50326 1 375 . 1 . 1 81 81 ASN CA C 13 51.480 0.005 . 1 . . . . . 305 N CA . 50326 1 376 . 1 . 1 81 81 ASN CB C 13 38.820 0.068 . 1 . . . . . 305 N CB . 50326 1 377 . 1 . 1 81 81 ASN N N 15 122.592 0.000 . 1 . . . . . 305 N N . 50326 1 378 . 1 . 1 82 82 PRO C C 13 177.256 0.000 . 1 . . . . . 306 P CO . 50326 1 379 . 1 . 1 82 82 PRO CA C 13 63.669 0.002 . 1 . . . . . 306 P CA . 50326 1 380 . 1 . 1 82 82 PRO CB C 13 32.190 0.000 . 1 . . . . . 306 P CB . 50326 1 381 . 1 . 1 82 82 PRO N N 15 137.015 0.000 . 1 . . . . . 306 P N . 50326 1 382 . 1 . 1 83 83 LYS H H 1 8.164 0.000 . 1 . . . . . 307 K HN . 50326 1 383 . 1 . 1 83 83 LYS C C 13 177.060 0.008 . 1 . . . . . 307 K CO . 50326 1 384 . 1 . 1 83 83 LYS CA C 13 56.597 0.018 . 1 . . . . . 307 K CA . 50326 1 385 . 1 . 1 83 83 LYS CB C 13 32.814 0.196 . 1 . . . . . 307 K CB . 50326 1 386 . 1 . 1 83 83 LYS N N 15 120.142 0.000 . 1 . . . . . 307 K N . 50326 1 387 . 1 . 1 84 84 SER H H 1 8.009 0.000 . 1 . . . . . 308 S HN . 50326 1 388 . 1 . 1 84 84 SER C C 13 174.606 0.003 . 1 . . . . . 308 S CO . 50326 1 389 . 1 . 1 84 84 SER CA C 13 58.459 0.041 . 1 . . . . . 308 S CA . 50326 1 390 . 1 . 1 84 84 SER CB C 13 63.983 0.002 . 1 . . . . . 308 S CB . 50326 1 391 . 1 . 1 84 84 SER N N 15 116.623 0.000 . 1 . . . . . 308 S N . 50326 1 392 . 1 . 1 85 85 VAL H H 1 7.931 0.000 . 1 . . . . . 309 V HN . 50326 1 393 . 1 . 1 85 85 VAL C C 13 176.145 0.001 . 1 . . . . . 309 V CO . 50326 1 394 . 1 . 1 85 85 VAL CA C 13 62.310 0.008 . 1 . . . . . 309 V CA . 50326 1 395 . 1 . 1 85 85 VAL CB C 13 32.688 0.010 . 1 . . . . . 309 V CB . 50326 1 396 . 1 . 1 85 85 VAL N N 15 121.875 0.000 . 1 . . . . . 309 V N . 50326 1 397 . 1 . 1 86 86 LEU H H 1 8.051 0.000 . 1 . . . . . 310 L HN . 50326 1 398 . 1 . 1 86 86 LEU C C 13 177.228 0.006 . 1 . . . . . 310 L CO . 50326 1 399 . 1 . 1 86 86 LEU CA C 13 55.163 0.004 . 1 . . . . . 310 L CA . 50326 1 400 . 1 . 1 86 86 LEU CB C 13 42.443 0.039 . 1 . . . . . 310 L CB . 50326 1 401 . 1 . 1 86 86 LEU N N 15 125.926 0.000 . 1 . . . . . 310 L N . 50326 1 402 . 1 . 1 87 87 LYS H H 1 8.163 0.000 . 1 . . . . . 311 K HN . 50326 1 403 . 1 . 1 87 87 LYS C C 13 176.254 0.010 . 1 . . . . . 311 K CO . 50326 1 404 . 1 . 1 87 87 LYS CA C 13 56.144 0.017 . 1 . . . . . 311 K CA . 50326 1 405 . 1 . 1 87 87 LYS CB C 13 33.117 0.049 . 1 . . . . . 311 K CB . 50326 1 406 . 1 . 1 87 87 LYS N N 15 123.225 0.000 . 1 . . . . . 311 K N . 50326 1 407 . 1 . 1 88 88 ARG H H 1 8.178 0.000 . 1 . . . . . 312 R HN . 50326 1 408 . 1 . 1 88 88 ARG C C 13 174.261 0.002 . 1 . . . . . 312 R CO . 50326 1 409 . 1 . 1 88 88 ARG CA C 13 54.064 0.011 . 1 . . . . . 312 R CA . 50326 1 410 . 1 . 1 88 88 ARG CB C 13 30.088 0.030 . 1 . . . . . 312 R CB . 50326 1 411 . 1 . 1 88 88 ARG N N 15 124.092 0.000 . 1 . . . . . 312 R N . 50326 1 412 . 1 . 1 89 89 PRO C C 13 176.974 0.000 . 1 . . . . . 313 P CO . 50326 1 413 . 1 . 1 89 89 PRO CA C 13 63.111 0.052 . 1 . . . . . 313 P CA . 50326 1 414 . 1 . 1 89 89 PRO CB C 13 32.246 0.000 . 1 . . . . . 313 P CB . 50326 1 415 . 1 . 1 89 89 PRO N N 15 136.917 0.000 . 1 . . . . . 313 P N . 50326 1 416 . 1 . 1 90 90 VAL H H 1 8.213 0.000 . 1 . . . . . 314 V HN . 50326 1 417 . 1 . 1 90 90 VAL C C 13 176.801 0.004 . 1 . . . . . 314 V CO . 50326 1 418 . 1 . 1 90 90 VAL CA C 13 62.558 0.022 . 1 . . . . . 314 V CA . 50326 1 419 . 1 . 1 90 90 VAL CB C 13 32.717 0.088 . 1 . . . . . 314 V CB . 50326 1 420 . 1 . 1 90 90 VAL N N 15 120.996 0.000 . 1 . . . . . 314 V N . 50326 1 421 . 1 . 1 91 91 THR H H 1 8.096 0.000 . 1 . . . . . 315 T HN . 50326 1 422 . 1 . 1 91 91 THR C C 13 174.707 0.007 . 1 . . . . . 315 T CO . 50326 1 423 . 1 . 1 91 91 THR CA C 13 61.614 0.008 . 1 . . . . . 315 T CA . 50326 1 424 . 1 . 1 91 91 THR CB C 13 70.284 0.010 . 1 . . . . . 315 T CB . 50326 1 425 . 1 . 1 91 91 THR N N 15 117.821 0.000 . 1 . . . . . 315 T N . 50326 1 426 . 1 . 1 92 92 SER H H 1 8.241 0.000 . 1 . . . . . 316 S HN . 50326 1 427 . 1 . 1 92 92 SER C C 13 175.024 0.018 . 1 . . . . . 316 S CO . 50326 1 428 . 1 . 1 92 92 SER CA C 13 58.905 0.045 . 1 . . . . . 316 S CA . 50326 1 429 . 1 . 1 92 92 SER CB C 13 63.868 0.020 . 1 . . . . . 316 S CB . 50326 1 430 . 1 . 1 92 92 SER N N 15 117.702 0.000 . 1 . . . . . 316 S N . 50326 1 431 . 1 . 1 93 93 GLU H H 1 8.329 0.000 . 1 . . . . . 317 E HN . 50326 1 432 . 1 . 1 93 93 GLU C C 13 176.875 0.011 . 1 . . . . . 317 E CO . 50326 1 433 . 1 . 1 93 93 GLU CA C 13 57.242 0.056 . 1 . . . . . 317 E CA . 50326 1 434 . 1 . 1 93 93 GLU CB C 13 30.118 0.021 . 1 . . . . . 317 E CB . 50326 1 435 . 1 . 1 93 93 GLU N N 15 122.566 0.000 . 1 . . . . . 317 E N . 50326 1 436 . 1 . 1 94 94 GLU H H 1 8.111 0.000 . 1 . . . . . 318 E HN . 50326 1 437 . 1 . 1 94 94 GLU C C 13 176.572 0.001 . 1 . . . . . 318 E CO . 50326 1 438 . 1 . 1 94 94 GLU CA C 13 56.874 0.013 . 1 . . . . . 318 E CA . 50326 1 439 . 1 . 1 94 94 GLU CB C 13 30.127 0.130 . 1 . . . . . 318 E CB . 50326 1 440 . 1 . 1 94 94 GLU N N 15 121.381 0.000 . 1 . . . . . 318 E N . 50326 1 441 . 1 . 1 95 95 LEU H H 1 7.983 0.000 . 1 . . . . . 319 L HN . 50326 1 442 . 1 . 1 95 95 LEU C C 13 177.344 0.001 . 1 . . . . . 319 L CO . 50326 1 443 . 1 . 1 95 95 LEU CA C 13 55.129 0.023 . 1 . . . . . 319 L CA . 50326 1 444 . 1 . 1 95 95 LEU CB C 13 42.390 0.044 . 1 . . . . . 319 L CB . 50326 1 445 . 1 . 1 95 95 LEU N N 15 122.905 0.000 . 1 . . . . . 319 L N . 50326 1 446 . 1 . 1 96 96 LEU H H 1 7.998 0.000 . 1 . . . . . 320 L HN . 50326 1 447 . 1 . 1 96 96 LEU C C 13 177.365 0.021 . 1 . . . . . 320 L CO . 50326 1 448 . 1 . 1 96 96 LEU CA C 13 55.105 0.027 . 1 . . . . . 320 L CA . 50326 1 449 . 1 . 1 96 96 LEU CB C 13 42.380 0.015 . 1 . . . . . 320 L CB . 50326 1 450 . 1 . 1 96 96 LEU N N 15 123.033 0.000 . 1 . . . . . 320 L N . 50326 1 451 . 1 . 1 97 97 THR H H 1 7.988 0.000 . 1 . . . . . 321 T HN . 50326 1 452 . 1 . 1 97 97 THR C C 13 172.880 0.000 . 1 . . . . . 321 T CO . 50326 1 453 . 1 . 1 97 97 THR CA C 13 59.712 0.016 . 1 . . . . . 321 T CA . 50326 1 454 . 1 . 1 97 97 THR CB C 13 69.809 0.054 . 1 . . . . . 321 T CB . 50326 1 455 . 1 . 1 97 97 THR N N 15 117.564 0.000 . 1 . . . . . 321 T N . 50326 1 456 . 1 . 1 98 98 PRO C C 13 176.648 0.000 . 1 . . . . . 322 P CO . 50326 1 457 . 1 . 1 98 98 PRO CA C 13 63.623 0.034 . 1 . . . . . 322 P CA . 50326 1 458 . 1 . 1 98 98 PRO CB C 13 32.307 0.000 . 1 . . . . . 322 P CB . 50326 1 459 . 1 . 1 98 98 PRO N N 15 138.761 0.000 . 1 . . . . . 322 P N . 50326 1 460 . 1 . 1 99 99 GLY H H 1 7.910 0.000 . 1 . . . . . 323 G HN . 50326 1 461 . 1 . 1 99 99 GLY C C 13 179.302 0.000 . 1 . . . . . 323 G CO . 50326 1 462 . 1 . 1 99 99 GLY CA C 13 46.120 0.000 . 1 . . . . . 323 G CA . 50326 1 463 . 1 . 1 99 99 GLY N N 15 115.574 0.000 . 1 . . . . . 323 G N . 50326 1 stop_ save_