data_53727 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53727 _Entry.Title ; Acinetobacter baumannii MigC C-terminal domain core ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-21 _Entry.Accession_date 2026-04-21 _Entry.Last_release_date 2026-04-21 _Entry.Original_release_date 2026-04-21 _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 1 _Entry.Generated_software_label $software_1 _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 Emma McRae . M. . 0000-0003-0095-275X 53727 2 Katherine Edmonds . A. . . 53727 3 David Giedroc . P. . . 53727 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indiana University Bloomington' . 53727 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53727 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 53727 '15N chemical shifts' 88 53727 '1H chemical shifts' 319 53727 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 . . 2026-04-27 . original BMRB . 53727 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53727 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; "Self-activation" by a C-terminal domain arginine finger regulates GTP hydrolysis in bacterial zinc metallochaperones ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Joesph Rocchio . S. . . 53727 1 2 Maximillian Osterberg . K. . . 53727 1 3 Emma McRae . M. . . 53727 1 4 Nancy Jaiswal . . . . 53727 1 5 Katherine Edmonds . A. . . 53727 1 6 D. Doyle . A. . . 53727 1 7 Eric Skaar . P. . . 53727 1 8 David Giedroc . P. . . 53727 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Metallochaperone, zinc homeostasis, GTPase, arginine finger, COG0523, P-loop' 53727 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53727 _Assembly.ID 1 _Assembly.Name 'MigC C-terminal domain' _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 'MigC C-terminal domain' 1 $entity_1 . . yes native no no . . . 53727 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53727 _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 ; LPYHYVETAQGYMVAGWKFP KRWKFEFYALLDVLCAQQDW LRIKGIFNTDQGWKTFNFNP EQFNYKSGEEGIDNRIEMIS QHEHDWLAFETELLACRIEQ ; _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 100 _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 NCBI ABO11366 . 'putative cobalamin synthesis protein [Acinetobacter baumannii ATCC 17978]' . . . . . . . . . . . . . . 53727 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Putative GTPase metallochaperone reported to be functionally important for cell wall biosynthesis under conditions of metal starvation ; 53727 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 1 233 LEU . 53727 1 2 234 PRO . 53727 1 3 235 TYR . 53727 1 4 236 HIS . 53727 1 5 237 TYR . 53727 1 6 238 VAL . 53727 1 7 239 GLU . 53727 1 8 240 THR . 53727 1 9 241 ALA . 53727 1 10 242 GLN . 53727 1 11 243 GLY . 53727 1 12 244 TYR . 53727 1 13 245 MET . 53727 1 14 246 VAL . 53727 1 15 247 ALA . 53727 1 16 248 GLY . 53727 1 17 249 TRP . 53727 1 18 250 LYS . 53727 1 19 251 PHE . 53727 1 20 252 PRO . 53727 1 21 253 LYS . 53727 1 22 254 ARG . 53727 1 23 255 TRP . 53727 1 24 256 LYS . 53727 1 25 257 PHE . 53727 1 26 258 GLU . 53727 1 27 259 PHE . 53727 1 28 260 TYR . 53727 1 29 261 ALA . 53727 1 30 262 LEU . 53727 1 31 263 LEU . 53727 1 32 264 ASP . 53727 1 33 265 VAL . 53727 1 34 266 LEU . 53727 1 35 267 CYS . 53727 1 36 268 ALA . 53727 1 37 269 GLN . 53727 1 38 270 GLN . 53727 1 39 271 ASP . 53727 1 40 272 TRP . 53727 1 41 273 LEU . 53727 1 42 274 ARG . 53727 1 43 275 ILE . 53727 1 44 276 LYS . 53727 1 45 277 GLY . 53727 1 46 278 ILE . 53727 1 47 279 PHE . 53727 1 48 280 ASN . 53727 1 49 281 THR . 53727 1 50 282 ASP . 53727 1 51 283 GLN . 53727 1 52 284 GLY . 53727 1 53 285 TRP . 53727 1 54 286 LYS . 53727 1 55 287 THR . 53727 1 56 288 PHE . 53727 1 57 289 ASN . 53727 1 58 290 PHE . 53727 1 59 291 ASN . 53727 1 60 292 PRO . 53727 1 61 293 GLU . 53727 1 62 294 GLN . 53727 1 63 295 PHE . 53727 1 64 296 ASN . 53727 1 65 297 TYR . 53727 1 66 298 LYS . 53727 1 67 299 SER . 53727 1 68 300 GLY . 53727 1 69 301 GLU . 53727 1 70 302 GLU . 53727 1 71 303 GLY . 53727 1 72 304 ILE . 53727 1 73 305 ASP . 53727 1 74 306 ASN . 53727 1 75 307 ARG . 53727 1 76 308 ILE . 53727 1 77 309 GLU . 53727 1 78 310 MET . 53727 1 79 311 ILE . 53727 1 80 312 SER . 53727 1 81 313 GLN . 53727 1 82 314 HIS . 53727 1 83 315 GLU . 53727 1 84 316 HIS . 53727 1 85 317 ASP . 53727 1 86 318 TRP . 53727 1 87 319 LEU . 53727 1 88 320 ALA . 53727 1 89 321 PHE . 53727 1 90 322 GLU . 53727 1 91 323 THR . 53727 1 92 324 GLU . 53727 1 93 325 LEU . 53727 1 94 326 LEU . 53727 1 95 327 ALA . 53727 1 96 328 CYS . 53727 1 97 329 ARG . 53727 1 98 330 ILE . 53727 1 99 331 GLU . 53727 1 100 332 GLN . 53727 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 . LEU 1 1 53727 1 . PRO 2 2 53727 1 . TYR 3 3 53727 1 . HIS 4 4 53727 1 . TYR 5 5 53727 1 . VAL 6 6 53727 1 . GLU 7 7 53727 1 . THR 8 8 53727 1 . ALA 9 9 53727 1 . GLN 10 10 53727 1 . GLY 11 11 53727 1 . TYR 12 12 53727 1 . MET 13 13 53727 1 . VAL 14 14 53727 1 . ALA 15 15 53727 1 . GLY 16 16 53727 1 . TRP 17 17 53727 1 . LYS 18 18 53727 1 . PHE 19 19 53727 1 . PRO 20 20 53727 1 . LYS 21 21 53727 1 . ARG 22 22 53727 1 . TRP 23 23 53727 1 . LYS 24 24 53727 1 . PHE 25 25 53727 1 . GLU 26 26 53727 1 . PHE 27 27 53727 1 . TYR 28 28 53727 1 . ALA 29 29 53727 1 . LEU 30 30 53727 1 . LEU 31 31 53727 1 . ASP 32 32 53727 1 . VAL 33 33 53727 1 . LEU 34 34 53727 1 . CYS 35 35 53727 1 . ALA 36 36 53727 1 . GLN 37 37 53727 1 . GLN 38 38 53727 1 . ASP 39 39 53727 1 . TRP 40 40 53727 1 . LEU 41 41 53727 1 . ARG 42 42 53727 1 . ILE 43 43 53727 1 . LYS 44 44 53727 1 . GLY 45 45 53727 1 . ILE 46 46 53727 1 . PHE 47 47 53727 1 . ASN 48 48 53727 1 . THR 49 49 53727 1 . ASP 50 50 53727 1 . GLN 51 51 53727 1 . GLY 52 52 53727 1 . TRP 53 53 53727 1 . LYS 54 54 53727 1 . THR 55 55 53727 1 . PHE 56 56 53727 1 . ASN 57 57 53727 1 . PHE 58 58 53727 1 . ASN 59 59 53727 1 . PRO 60 60 53727 1 . GLU 61 61 53727 1 . GLN 62 62 53727 1 . PHE 63 63 53727 1 . ASN 64 64 53727 1 . TYR 65 65 53727 1 . LYS 66 66 53727 1 . SER 67 67 53727 1 . GLY 68 68 53727 1 . GLU 69 69 53727 1 . GLU 70 70 53727 1 . GLY 71 71 53727 1 . ILE 72 72 53727 1 . ASP 73 73 53727 1 . ASN 74 74 53727 1 . ARG 75 75 53727 1 . ILE 76 76 53727 1 . GLU 77 77 53727 1 . MET 78 78 53727 1 . ILE 79 79 53727 1 . SER 80 80 53727 1 . GLN 81 81 53727 1 . HIS 82 82 53727 1 . GLU 83 83 53727 1 . HIS 84 84 53727 1 . ASP 85 85 53727 1 . TRP 86 86 53727 1 . LEU 87 87 53727 1 . ALA 88 88 53727 1 . PHE 89 89 53727 1 . GLU 90 90 53727 1 . THR 91 91 53727 1 . GLU 92 92 53727 1 . LEU 93 93 53727 1 . LEU 94 94 53727 1 . ALA 95 95 53727 1 . CYS 96 96 53727 1 . ARG 97 97 53727 1 . ILE 98 98 53727 1 . GLU 99 99 53727 1 . GLN 100 100 53727 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 53727 _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 . 470 organism . 'Acinetobacter baumannii' 'Acinetobacter baumannii' . . Bacteria . Acinetobacter baumannii 'ATCC 17978' . . . . . . . . . . 'putative cobalamin synthesis protein' 'GenBank: ABO11366.2' 53727 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 53727 _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 . . pHis-Parallel1 . . . 53727 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53727 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'MigC CTD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 230 . . uM . . . . 53727 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 53727 1 3 DSS 'natural abundance' . . . . . . 1 . . uL . . . . 53727 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 53727 1 5 'sodium azide' 'natural abundance' . . . . . . 1 . . uL . . . . 53727 1 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53727 1 7 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 53727 1 8 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 53727 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 53727 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _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 7.0 . pH 53727 1 temperature 30 . C 53727 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53727 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53727 1 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 53727 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53727 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 53727 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53727 1 2 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53727 1 3 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53727 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53727 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53727 1 6 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53727 1 7 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53727 1 8 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53727 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 53727 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS_ref _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 . . . . . 53727 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53727 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53727 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 53727 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MigC_CTD_assigned _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 1 '2D 1H-15N HSQC' . . . 53727 1 2 '3D CBCACONH' . . . 53727 1 3 '3D HBHA(CO)NH' . . . 53727 1 4 '3D HNCA' . . . 53727 1 5 '3D HNCACB' . . . 53727 1 6 '3D HN(CA)CO' . . . 53727 1 7 '3D HNCO' . . . 53727 1 8 '3D HN(CO)CA' . . . 53727 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53727 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 4 4 HIS H H 1 9.803 0.020 . 1 . . . . . 236 HIS H . 53727 1 2 . 1 . 1 4 4 HIS HA H 1 5.061 0.020 . 1 . . . . . 236 HIS HA . 53727 1 3 . 1 . 1 4 4 HIS HB2 H 1 3.098 0.020 . 2 . . . . . 236 HIS HB2 . 53727 1 4 . 1 . 1 4 4 HIS HB3 H 1 3.749 0.020 . 2 . . . . . 236 HIS HB3 . 53727 1 5 . 1 . 1 4 4 HIS C C 13 169.316 0.3 . 1 . . . . . 236 HIS C . 53727 1 6 . 1 . 1 4 4 HIS CA C 13 50.516 0.3 . 1 . . . . . 236 HIS CA . 53727 1 7 . 1 . 1 4 4 HIS CB C 13 29.148 0.3 . 1 . . . . . 236 HIS CB . 53727 1 8 . 1 . 1 4 4 HIS N N 15 120.475 0.3 . 1 . . . . . 236 HIS N . 53727 1 9 . 1 . 1 5 5 TYR H H 1 7.364 0.020 . 1 . . . . . 237 TYR H . 53727 1 10 . 1 . 1 5 5 TYR HA H 1 4.290 0.020 . 1 . . . . . 237 TYR HA . 53727 1 11 . 1 . 1 5 5 TYR HB2 H 1 2.513 0.020 . 2 . . . . . 237 TYR HB2 . 53727 1 12 . 1 . 1 5 5 TYR HB3 H 1 3.140 0.020 . 2 . . . . . 237 TYR HB3 . 53727 1 13 . 1 . 1 5 5 TYR C C 13 168.859 0.3 . 1 . . . . . 237 TYR C . 53727 1 14 . 1 . 1 5 5 TYR CA C 13 52.110 0.3 . 1 . . . . . 237 TYR CA . 53727 1 15 . 1 . 1 5 5 TYR CB C 13 38.234 0.3 . 1 . . . . . 237 TYR CB . 53727 1 16 . 1 . 1 5 5 TYR N N 15 122.000 0.3 . 1 . . . . . 237 TYR N . 53727 1 17 . 1 . 1 6 6 VAL H H 1 7.738 0.020 . 1 . . . . . 238 VAL H . 53727 1 18 . 1 . 1 6 6 VAL HA H 1 4.595 0.020 . 1 . . . . . 238 VAL HA . 53727 1 19 . 1 . 1 6 6 VAL HB H 1 1.498 0.020 . 1 . . . . . 238 VAL HB . 53727 1 20 . 1 . 1 6 6 VAL C C 13 172.989 0.3 . 1 . . . . . 238 VAL C . 53727 1 21 . 1 . 1 6 6 VAL CA C 13 57.998 0.3 . 1 . . . . . 238 VAL CA . 53727 1 22 . 1 . 1 6 6 VAL CB C 13 32.290 0.3 . 1 . . . . . 238 VAL CB . 53727 1 23 . 1 . 1 6 6 VAL N N 15 118.062 0.3 . 1 . . . . . 238 VAL N . 53727 1 24 . 1 . 1 7 7 GLU H H 1 9.341 0.020 . 1 . . . . . 239 GLU H . 53727 1 25 . 1 . 1 7 7 GLU HA H 1 4.866 0.020 . 1 . . . . . 239 GLU HA . 53727 1 26 . 1 . 1 7 7 GLU HB2 H 1 2.065 0.020 . 2 . . . . . 239 GLU HB2 . 53727 1 27 . 1 . 1 7 7 GLU HB3 H 1 1.896 0.020 . 2 . . . . . 239 GLU HB3 . 53727 1 28 . 1 . 1 7 7 GLU C C 13 172.685 0.3 . 1 . . . . . 239 GLU C . 53727 1 29 . 1 . 1 7 7 GLU CA C 13 51.720 0.3 . 1 . . . . . 239 GLU CA . 53727 1 30 . 1 . 1 7 7 GLU CB C 13 30.507 0.3 . 1 . . . . . 239 GLU CB . 53727 1 31 . 1 . 1 7 7 GLU N N 15 127.361 0.3 . 1 . . . . . 239 GLU N . 53727 1 32 . 1 . 1 8 8 THR H H 1 8.547 0.020 . 1 . . . . . 240 THR H . 53727 1 33 . 1 . 1 8 8 THR HA H 1 4.135 0.020 . 1 . . . . . 240 THR HA . 53727 1 34 . 1 . 1 8 8 THR HB H 1 4.826 0.020 . 1 . . . . . 240 THR HB . 53727 1 35 . 1 . 1 8 8 THR C C 13 171.221 0.3 . 1 . . . . . 240 THR C . 53727 1 36 . 1 . 1 8 8 THR CA C 13 58.746 0.3 . 1 . . . . . 240 THR CA . 53727 1 37 . 1 . 1 8 8 THR CB C 13 67.530 0.3 . 1 . . . . . 240 THR CB . 53727 1 38 . 1 . 1 8 8 THR N N 15 116.798 0.3 . 1 . . . . . 240 THR N . 53727 1 39 . 1 . 1 9 9 ALA H H 1 8.418 0.020 . 1 . . . . . 241 ALA H . 53727 1 40 . 1 . 1 9 9 ALA C C 13 173.675 0.3 . 1 . . . . . 241 ALA C . 53727 1 41 . 1 . 1 9 9 ALA CA C 13 48.629 0.3 . 1 . . . . . 241 ALA CA . 53727 1 42 . 1 . 1 9 9 ALA CB C 13 17.314 0.3 . 1 . . . . . 241 ALA CB . 53727 1 43 . 1 . 1 9 9 ALA N N 15 129.114 0.3 . 1 . . . . . 241 ALA N . 53727 1 44 . 1 . 1 12 12 TYR H H 1 7.383 0.020 . 1 . . . . . 244 TYR H . 53727 1 45 . 1 . 1 12 12 TYR HA H 1 4.908 0.020 . 1 . . . . . 244 TYR HA . 53727 1 46 . 1 . 1 12 12 TYR HB2 H 1 3.131 0.020 . 2 . . . . . 244 TYR HB2 . 53727 1 47 . 1 . 1 12 12 TYR HB3 H 1 2.869 0.020 . 2 . . . . . 244 TYR HB3 . 53727 1 48 . 1 . 1 12 12 TYR C C 13 170.459 0.3 . 1 . . . . . 244 TYR C . 53727 1 49 . 1 . 1 12 12 TYR CA C 13 53.802 0.3 . 1 . . . . . 244 TYR CA . 53727 1 50 . 1 . 1 12 12 TYR CB C 13 36.504 0.3 . 1 . . . . . 244 TYR CB . 53727 1 51 . 1 . 1 12 12 TYR N N 15 115.879 0.3 . 1 . . . . . 244 TYR N . 53727 1 52 . 1 . 1 13 13 MET H H 1 9.227 0.020 . 1 . . . . . 245 MET H . 53727 1 53 . 1 . 1 13 13 MET HA H 1 5.052 0.020 . 1 . . . . . 245 MET HA . 53727 1 54 . 1 . 1 13 13 MET HB2 H 1 2.080 0.020 . 2 . . . . . 245 MET HB2 . 53727 1 55 . 1 . 1 13 13 MET HB3 H 1 2.234 0.020 . 2 . . . . . 245 MET HB3 . 53727 1 56 . 1 . 1 13 13 MET C C 13 171.404 0.3 . 1 . . . . . 245 MET C . 53727 1 57 . 1 . 1 13 13 MET CA C 13 51.687 0.3 . 1 . . . . . 245 MET CA . 53727 1 58 . 1 . 1 13 13 MET CB C 13 32.285 0.3 . 1 . . . . . 245 MET CB . 53727 1 59 . 1 . 1 13 13 MET N N 15 118.063 0.3 . 1 . . . . . 245 MET N . 53727 1 60 . 1 . 1 14 14 VAL H H 1 8.883 0.020 . 1 . . . . . 246 VAL H . 53727 1 61 . 1 . 1 14 14 VAL HA H 1 4.677 0.020 . 1 . . . . . 246 VAL HA . 53727 1 62 . 1 . 1 14 14 VAL HB H 1 2.030 0.020 . 1 . . . . . 246 VAL HB . 53727 1 63 . 1 . 1 14 14 VAL C C 13 170.962 0.3 . 1 . . . . . 246 VAL C . 53727 1 64 . 1 . 1 14 14 VAL CA C 13 58.226 0.3 . 1 . . . . . 246 VAL CA . 53727 1 65 . 1 . 1 14 14 VAL CB C 13 31.356 0.3 . 1 . . . . . 246 VAL CB . 53727 1 66 . 1 . 1 14 14 VAL N N 15 122.338 0.3 . 1 . . . . . 246 VAL N . 53727 1 67 . 1 . 1 15 15 ALA H H 1 8.648 0.020 . 1 . . . . . 247 ALA H . 53727 1 68 . 1 . 1 15 15 ALA HA H 1 4.477 0.020 . 1 . . . . . 247 ALA HA . 53727 1 69 . 1 . 1 15 15 ALA HB1 H 1 0.084 0.020 . 1 . . . . . 247 ALA HB . 53727 1 70 . 1 . 1 15 15 ALA HB2 H 1 0.084 0.020 . 1 . . . . . 247 ALA HB . 53727 1 71 . 1 . 1 15 15 ALA HB3 H 1 0.084 0.020 . 1 . . . . . 247 ALA HB . 53727 1 72 . 1 . 1 15 15 ALA C C 13 172.426 0.3 . 1 . . . . . 247 ALA C . 53727 1 73 . 1 . 1 15 15 ALA CA C 13 46.580 0.3 . 1 . . . . . 247 ALA CA . 53727 1 74 . 1 . 1 15 15 ALA CB C 13 18.092 0.3 . 1 . . . . . 247 ALA CB . 53727 1 75 . 1 . 1 15 15 ALA N N 15 129.553 0.3 . 1 . . . . . 247 ALA N . 53727 1 76 . 1 . 1 16 16 GLY H H 1 7.714 0.020 . 1 . . . . . 248 GLY H . 53727 1 77 . 1 . 1 16 16 GLY HA2 H 1 3.146 0.020 . 2 . . . . . 248 GLY HA2 . 53727 1 78 . 1 . 1 16 16 GLY HA3 H 1 4.113 0.020 . 2 . . . . . 248 GLY HA3 . 53727 1 79 . 1 . 1 16 16 GLY C C 13 169.804 0.3 . 1 . . . . . 248 GLY C . 53727 1 80 . 1 . 1 16 16 GLY CA C 13 41.147 0.3 . 1 . . . . . 248 GLY CA . 53727 1 81 . 1 . 1 16 16 GLY N N 15 107.341 0.3 . 1 . . . . . 248 GLY N . 53727 1 82 . 1 . 1 17 17 TRP H H 1 7.815 0.020 . 1 . . . . . 249 TRP H . 53727 1 83 . 1 . 1 17 17 TRP HA H 1 4.112 0.020 . 1 . . . . . 249 TRP HA . 53727 1 84 . 1 . 1 17 17 TRP HB2 H 1 3.470 0.020 . 2 . . . . . 249 TRP HB2 . 53727 1 85 . 1 . 1 17 17 TRP HB3 H 1 3.681 0.020 . 2 . . . . . 249 TRP HB3 . 53727 1 86 . 1 . 1 17 17 TRP C C 13 172.334 0.3 . 1 . . . . . 249 TRP C . 53727 1 87 . 1 . 1 17 17 TRP CA C 13 59.365 0.3 . 1 . . . . . 249 TRP CA . 53727 1 88 . 1 . 1 17 17 TRP CB C 13 36.196 0.3 . 1 . . . . . 249 TRP CB . 53727 1 89 . 1 . 1 17 17 TRP N N 15 113.142 0.3 . 1 . . . . . 249 TRP N . 53727 1 90 . 1 . 1 18 18 LYS H H 1 8.011 0.020 . 1 . . . . . 250 LYS H . 53727 1 91 . 1 . 1 18 18 LYS HA H 1 4.256 0.020 . 1 . . . . . 250 LYS HA . 53727 1 92 . 1 . 1 18 18 LYS HB2 H 1 2.995 0.020 . 2 . . . . . 250 LYS HB2 . 53727 1 93 . 1 . 1 18 18 LYS HB3 H 1 3.271 0.020 . 2 . . . . . 250 LYS HB3 . 53727 1 94 . 1 . 1 18 18 LYS C C 13 171.679 0.3 . 1 . . . . . 250 LYS C . 53727 1 95 . 1 . 1 18 18 LYS CA C 13 50.256 0.3 . 1 . . . . . 250 LYS CA . 53727 1 96 . 1 . 1 18 18 LYS CB C 13 38.659 0.3 . 1 . . . . . 250 LYS CB . 53727 1 97 . 1 . 1 18 18 LYS N N 15 117.221 0.3 . 1 . . . . . 250 LYS N . 53727 1 98 . 1 . 1 19 19 PHE H H 1 7.920 0.020 . 1 . . . . . 251 PHE H . 53727 1 99 . 1 . 1 19 19 PHE C C 13 171.610 0.3 . 1 . . . . . 251 PHE C . 53727 1 100 . 1 . 1 19 19 PHE CA C 13 50.516 0.3 . 1 . . . . . 251 PHE CA . 53727 1 101 . 1 . 1 19 19 PHE CB C 13 40.495 0.3 . 1 . . . . . 251 PHE CB . 53727 1 102 . 1 . 1 19 19 PHE N N 15 113.586 0.3 . 1 . . . . . 251 PHE N . 53727 1 103 . 1 . 1 21 21 LYS H H 1 8.972 0.020 . 1 . . . . . 253 LYS H . 53727 1 104 . 1 . 1 21 21 LYS HA H 1 3.968 0.020 . 1 . . . . . 253 LYS HA . 53727 1 105 . 1 . 1 21 21 LYS HB2 H 1 1.752 0.020 . 2 . . . . . 253 LYS HB2 . 53727 1 106 . 1 . 1 21 21 LYS HB3 H 1 2.209 0.020 . 2 . . . . . 253 LYS HB3 . 53727 1 107 . 1 . 1 21 21 LYS C C 13 172.578 0.3 . 1 . . . . . 253 LYS C . 53727 1 108 . 1 . 1 21 21 LYS CA C 13 57.055 0.3 . 1 . . . . . 253 LYS CA . 53727 1 109 . 1 . 1 21 21 LYS CB C 13 30.242 0.3 . 1 . . . . . 253 LYS CB . 53727 1 110 . 1 . 1 21 21 LYS N N 15 125.939 0.3 . 1 . . . . . 253 LYS N . 53727 1 111 . 1 . 1 22 22 ARG H H 1 7.901 0.020 . 1 . . . . . 254 ARG H . 53727 1 112 . 1 . 1 22 22 ARG HA H 1 4.115 0.020 . 1 . . . . . 254 ARG HA . 53727 1 113 . 1 . 1 22 22 ARG HB2 H 1 1.879 0.020 . 2 . . . . . 254 ARG HB2 . 53727 1 114 . 1 . 1 22 22 ARG HB3 H 1 2.006 0.020 . 2 . . . . . 254 ARG HB3 . 53727 1 115 . 1 . 1 22 22 ARG C C 13 174.620 0.3 . 1 . . . . . 254 ARG C . 53727 1 116 . 1 . 1 22 22 ARG CA C 13 54.257 0.3 . 1 . . . . . 254 ARG CA . 53727 1 117 . 1 . 1 22 22 ARG CB C 13 27.442 0.3 . 1 . . . . . 254 ARG CB . 53727 1 118 . 1 . 1 22 22 ARG N N 15 111.611 0.3 . 1 . . . . . 254 ARG N . 53727 1 119 . 1 . 1 23 23 TRP H H 1 7.604 0.020 . 1 . . . . . 255 TRP H . 53727 1 120 . 1 . 1 23 23 TRP HA H 1 4.697 0.020 . 1 . . . . . 255 TRP HA . 53727 1 121 . 1 . 1 23 23 TRP HB2 H 1 3.363 0.020 . 2 . . . . . 255 TRP HB2 . 53727 1 122 . 1 . 1 23 23 TRP HB3 H 1 2.573 0.020 . 2 . . . . . 255 TRP HB3 . 53727 1 123 . 1 . 1 23 23 TRP C C 13 170.901 0.3 . 1 . . . . . 255 TRP C . 53727 1 124 . 1 . 1 23 23 TRP CA C 13 53.542 0.3 . 1 . . . . . 255 TRP CA . 53727 1 125 . 1 . 1 23 23 TRP CB C 13 26.346 0.3 . 1 . . . . . 255 TRP CB . 53727 1 126 . 1 . 1 23 23 TRP N N 15 120.471 0.3 . 1 . . . . . 255 TRP N . 53727 1 127 . 1 . 1 24 24 LYS H H 1 8.025 0.020 . 1 . . . . . 256 LYS H . 53727 1 128 . 1 . 1 24 24 LYS HA H 1 4.925 0.020 . 1 . . . . . 256 LYS HA . 53727 1 129 . 1 . 1 24 24 LYS HB2 H 1 1.372 0.020 . 2 . . . . . 256 LYS HB2 . 53727 1 130 . 1 . 1 24 24 LYS HB3 H 1 1.473 0.020 . 2 . . . . . 256 LYS HB3 . 53727 1 131 . 1 . 1 24 24 LYS C C 13 172.380 0.3 . 1 . . . . . 256 LYS C . 53727 1 132 . 1 . 1 24 24 LYS CA C 13 51.232 0.3 . 1 . . . . . 256 LYS CA . 53727 1 133 . 1 . 1 24 24 LYS CB C 13 34.158 0.3 . 1 . . . . . 256 LYS CB . 53727 1 134 . 1 . 1 24 24 LYS N N 15 121.227 0.3 . 1 . . . . . 256 LYS N . 53727 1 135 . 1 . 1 25 25 PHE H H 1 8.941 0.020 . 1 . . . . . 257 PHE H . 53727 1 136 . 1 . 1 25 25 PHE HA H 1 4.773 0.020 . 1 . . . . . 257 PHE HA . 53727 1 137 . 1 . 1 25 25 PHE HB2 H 1 2.437 0.020 . 2 . . . . . 257 PHE HB2 . 53727 1 138 . 1 . 1 25 25 PHE HB3 H 1 2.741 0.020 . 2 . . . . . 257 PHE HB3 . 53727 1 139 . 1 . 1 25 25 PHE C C 13 171.572 0.3 . 1 . . . . . 257 PHE C . 53727 1 140 . 1 . 1 25 25 PHE CA C 13 53.802 0.3 . 1 . . . . . 257 PHE CA . 53727 1 141 . 1 . 1 25 25 PHE CB C 13 40.441 0.3 . 1 . . . . . 257 PHE CB . 53727 1 142 . 1 . 1 25 25 PHE N N 15 123.969 0.3 . 1 . . . . . 257 PHE N . 53727 1 143 . 1 . 1 26 26 GLU H H 1 8.616 0.020 . 1 . . . . . 258 GLU H . 53727 1 144 . 1 . 1 26 26 GLU HA H 1 4.332 0.020 . 1 . . . . . 258 GLU HA . 53727 1 145 . 1 . 1 26 26 GLU HB2 H 1 1.929 0.020 . 2 . . . . . 258 GLU HB2 . 53727 1 146 . 1 . 1 26 26 GLU HB3 H 1 2.261 0.020 . 2 . . . . . 258 GLU HB3 . 53727 1 147 . 1 . 1 26 26 GLU C C 13 173.751 0.3 . 1 . . . . . 258 GLU C . 53727 1 148 . 1 . 1 26 26 GLU CA C 13 53.834 0.3 . 1 . . . . . 258 GLU CA . 53727 1 149 . 1 . 1 26 26 GLU CB C 13 27.365 0.3 . 1 . . . . . 258 GLU CB . 53727 1 150 . 1 . 1 26 26 GLU N N 15 123.535 0.3 . 1 . . . . . 258 GLU N . 53727 1 151 . 1 . 1 27 27 PHE H H 1 9.883 0.020 . 1 . . . . . 259 PHE H . 53727 1 152 . 1 . 1 27 27 PHE HA H 1 3.881 0.020 . 1 . . . . . 259 PHE HA . 53727 1 153 . 1 . 1 27 27 PHE HB2 H 1 2.818 0.020 . 2 . . . . . 259 PHE HB2 . 53727 1 154 . 1 . 1 27 27 PHE HB3 H 1 3.200 0.020 . 2 . . . . . 259 PHE HB3 . 53727 1 155 . 1 . 1 27 27 PHE C C 13 173.081 0.3 . 1 . . . . . 259 PHE C . 53727 1 156 . 1 . 1 27 27 PHE CA C 13 60.115 0.3 . 1 . . . . . 259 PHE CA . 53727 1 157 . 1 . 1 27 27 PHE CB C 13 36.536 0.3 . 1 . . . . . 259 PHE CB . 53727 1 158 . 1 . 1 27 27 PHE N N 15 130.105 0.3 . 1 . . . . . 259 PHE N . 53727 1 159 . 1 . 1 28 28 TYR H H 1 8.724 0.020 . 1 . . . . . 260 TYR H . 53727 1 160 . 1 . 1 28 28 TYR HA H 1 3.761 0.020 . 1 . . . . . 260 TYR HA . 53727 1 161 . 1 . 1 28 28 TYR HB2 H 1 2.361 0.020 . 2 . . . . . 260 TYR HB2 . 53727 1 162 . 1 . 1 28 28 TYR HB3 H 1 3.073 0.020 . 2 . . . . . 260 TYR HB3 . 53727 1 163 . 1 . 1 28 28 TYR C C 13 175.779 0.3 . 1 . . . . . 260 TYR C . 53727 1 164 . 1 . 1 28 28 TYR CA C 13 59.412 0.3 . 1 . . . . . 260 TYR CA . 53727 1 165 . 1 . 1 28 28 TYR CB C 13 33.783 0.3 . 1 . . . . . 260 TYR CB . 53727 1 166 . 1 . 1 28 28 TYR N N 15 115.988 0.3 . 1 . . . . . 260 TYR N . 53727 1 167 . 1 . 1 29 29 ALA H H 1 7.547 0.020 . 1 . . . . . 261 ALA H . 53727 1 168 . 1 . 1 29 29 ALA HA H 1 4.113 0.020 . 1 . . . . . 261 ALA HA . 53727 1 169 . 1 . 1 29 29 ALA HB1 H 1 1.472 0.020 . 1 . . . . . 261 ALA HB . 53727 1 170 . 1 . 1 29 29 ALA HB2 H 1 1.472 0.020 . 1 . . . . . 261 ALA HB . 53727 1 171 . 1 . 1 29 29 ALA HB3 H 1 1.472 0.020 . 1 . . . . . 261 ALA HB . 53727 1 172 . 1 . 1 29 29 ALA C C 13 176.662 0.3 . 1 . . . . . 261 ALA C . 53727 1 173 . 1 . 1 29 29 ALA CA C 13 51.915 0.3 . 1 . . . . . 261 ALA CA . 53727 1 174 . 1 . 1 29 29 ALA CB C 13 15.993 0.3 . 1 . . . . . 261 ALA CB . 53727 1 175 . 1 . 1 29 29 ALA N N 15 122.004 0.3 . 1 . . . . . 261 ALA N . 53727 1 176 . 1 . 1 30 30 LEU H H 1 7.902 0.020 . 1 . . . . . 262 LEU H . 53727 1 177 . 1 . 1 30 30 LEU HA H 1 3.867 0.020 . 1 . . . . . 262 LEU HA . 53727 1 178 . 1 . 1 30 30 LEU HB2 H 1 1.168 0.020 . 2 . . . . . 262 LEU HB2 . 53727 1 179 . 1 . 1 30 30 LEU HB3 H 1 1.345 0.020 . 2 . . . . . 262 LEU HB3 . 53727 1 180 . 1 . 1 30 30 LEU C C 13 175.245 0.3 . 1 . . . . . 262 LEU C . 53727 1 181 . 1 . 1 30 30 LEU CA C 13 54.973 0.3 . 1 . . . . . 262 LEU CA . 53727 1 182 . 1 . 1 30 30 LEU CB C 13 40.029 0.3 . 1 . . . . . 262 LEU CB . 53727 1 183 . 1 . 1 30 30 LEU N N 15 119.939 0.3 . 1 . . . . . 262 LEU N . 53727 1 184 . 1 . 1 31 31 LEU H H 1 8.101 0.020 . 1 . . . . . 263 LEU H . 53727 1 185 . 1 . 1 31 31 LEU HA H 1 3.514 0.020 . 1 . . . . . 263 LEU HA . 53727 1 186 . 1 . 1 31 31 LEU HB2 H 1 0.863 0.020 . 2 . . . . . 263 LEU HB2 . 53727 1 187 . 1 . 1 31 31 LEU HB3 H 1 1.524 0.020 . 2 . . . . . 263 LEU HB3 . 53727 1 188 . 1 . 1 31 31 LEU C C 13 175.748 0.3 . 1 . . . . . 263 LEU C . 53727 1 189 . 1 . 1 31 31 LEU CA C 13 55.424 0.3 . 1 . . . . . 263 LEU CA . 53727 1 190 . 1 . 1 31 31 LEU CB C 13 38.659 0.3 . 1 . . . . . 263 LEU CB . 53727 1 191 . 1 . 1 31 31 LEU N N 15 118.833 0.3 . 1 . . . . . 263 LEU N . 53727 1 192 . 1 . 1 32 32 ASP H H 1 7.509 0.020 . 1 . . . . . 264 ASP H . 53727 1 193 . 1 . 1 32 32 ASP HA H 1 4.215 0.020 . 1 . . . . . 264 ASP HA . 53727 1 194 . 1 . 1 32 32 ASP HB2 H 1 2.565 0.020 . 2 . . . . . 264 ASP HB2 . 53727 1 195 . 1 . 1 32 32 ASP HB3 H 1 2.743 0.020 . 2 . . . . . 264 ASP HB3 . 53727 1 196 . 1 . 1 32 32 ASP C C 13 176.632 0.3 . 1 . . . . . 264 ASP C . 53727 1 197 . 1 . 1 32 32 ASP CA C 13 54.713 0.3 . 1 . . . . . 264 ASP CA . 53727 1 198 . 1 . 1 32 32 ASP CB C 13 37.761 0.3 . 1 . . . . . 264 ASP CB . 53727 1 199 . 1 . 1 32 32 ASP N N 15 117.848 0.3 . 1 . . . . . 264 ASP N . 53727 1 200 . 1 . 1 33 33 VAL H H 1 7.700 0.020 . 1 . . . . . 265 VAL H . 53727 1 201 . 1 . 1 33 33 VAL HA H 1 3.579 0.020 . 1 . . . . . 265 VAL HA . 53727 1 202 . 1 . 1 33 33 VAL HB H 1 1.987 0.020 . 1 . . . . . 265 VAL HB . 53727 1 203 . 1 . 1 33 33 VAL C C 13 176.541 0.3 . 1 . . . . . 265 VAL C . 53727 1 204 . 1 . 1 33 33 VAL CA C 13 63.626 0.3 . 1 . . . . . 265 VAL CA . 53727 1 205 . 1 . 1 33 33 VAL CB C 13 28.891 0.3 . 1 . . . . . 265 VAL CB . 53727 1 206 . 1 . 1 33 33 VAL N N 15 120.036 0.3 . 1 . . . . . 265 VAL N . 53727 1 207 . 1 . 1 34 34 LEU H H 1 8.247 0.020 . 1 . . . . . 266 LEU H . 53727 1 208 . 1 . 1 34 34 LEU HA H 1 3.681 0.020 . 1 . . . . . 266 LEU HA . 53727 1 209 . 1 . 1 34 34 LEU HB2 H 1 0.888 0.020 . 2 . . . . . 266 LEU HB2 . 53727 1 210 . 1 . 1 34 34 LEU HB3 H 1 1.601 0.020 . 2 . . . . . 266 LEU HB3 . 53727 1 211 . 1 . 1 34 34 LEU C C 13 175.946 0.3 . 1 . . . . . 266 LEU C . 53727 1 212 . 1 . 1 34 34 LEU CA C 13 55.659 0.3 . 1 . . . . . 266 LEU CA . 53727 1 213 . 1 . 1 34 34 LEU CB C 13 38.287 0.3 . 1 . . . . . 266 LEU CB . 53727 1 214 . 1 . 1 34 34 LEU N N 15 119.268 0.3 . 1 . . . . . 266 LEU N . 53727 1 215 . 1 . 1 35 35 CYS H H 1 8.145 0.020 . 1 . . . . . 267 CYS H . 53727 1 216 . 1 . 1 35 35 CYS HA H 1 4.088 0.020 . 1 . . . . . 267 CYS HA . 53727 1 217 . 1 . 1 35 35 CYS HB2 H 1 2.210 0.020 . 2 . . . . . 267 CYS HB2 . 53727 1 218 . 1 . 1 35 35 CYS HB3 H 1 4.393 0.020 . 2 . . . . . 267 CYS HB3 . 53727 1 219 . 1 . 1 35 35 CYS C C 13 172.395 0.3 . 1 . . . . . 267 CYS C . 53727 1 220 . 1 . 1 35 35 CYS CA C 13 59.410 0.3 . 1 . . . . . 267 CYS CA . 53727 1 221 . 1 . 1 35 35 CYS CB C 13 24.874 0.3 . 1 . . . . . 267 CYS CB . 53727 1 222 . 1 . 1 35 35 CYS N N 15 112.048 0.3 . 1 . . . . . 267 CYS N . 53727 1 223 . 1 . 1 36 36 ALA H H 1 7.369 0.020 . 1 . . . . . 268 ALA H . 53727 1 224 . 1 . 1 36 36 ALA HA H 1 4.418 0.020 . 1 . . . . . 268 ALA HA . 53727 1 225 . 1 . 1 36 36 ALA HB1 H 1 1.498 0.020 . 1 . . . . . 268 ALA HB . 53727 1 226 . 1 . 1 36 36 ALA HB2 H 1 1.498 0.020 . 1 . . . . . 268 ALA HB . 53727 1 227 . 1 . 1 36 36 ALA HB3 H 1 1.498 0.020 . 1 . . . . . 268 ALA HB . 53727 1 228 . 1 . 1 36 36 ALA C C 13 176.114 0.3 . 1 . . . . . 268 ALA C . 53727 1 229 . 1 . 1 36 36 ALA CA C 13 49.569 0.3 . 1 . . . . . 268 ALA CA . 53727 1 230 . 1 . 1 36 36 ALA CB C 13 16.728 0.3 . 1 . . . . . 268 ALA CB . 53727 1 231 . 1 . 1 36 36 ALA N N 15 120.145 0.3 . 1 . . . . . 268 ALA N . 53727 1 232 . 1 . 1 37 37 GLN H H 1 7.363 0.020 . 1 . . . . . 269 GLN H . 53727 1 233 . 1 . 1 37 37 GLN HA H 1 4.222 0.020 . 1 . . . . . 269 GLN HA . 53727 1 234 . 1 . 1 37 37 GLN HB2 H 1 1.879 0.020 . 2 . . . . . 269 GLN HB2 . 53727 1 235 . 1 . 1 37 37 GLN HB3 H 1 1.997 0.020 . 2 . . . . . 269 GLN HB3 . 53727 1 236 . 1 . 1 37 37 GLN C C 13 173.538 0.3 . 1 . . . . . 269 GLN C . 53727 1 237 . 1 . 1 37 37 GLN CA C 13 52.598 0.3 . 1 . . . . . 269 GLN CA . 53727 1 238 . 1 . 1 37 37 GLN CB C 13 25.768 0.3 . 1 . . . . . 269 GLN CB . 53727 1 239 . 1 . 1 37 37 GLN N N 15 116.423 0.3 . 1 . . . . . 269 GLN N . 53727 1 240 . 1 . 1 38 38 GLN H H 1 9.062 0.020 . 1 . . . . . 270 GLN H . 53727 1 241 . 1 . 1 38 38 GLN HA H 1 4.976 0.020 . 1 . . . . . 270 GLN HA . 53727 1 242 . 1 . 1 38 38 GLN HB2 H 1 2.158 0.020 . 2 . . . . . 270 GLN HB2 . 53727 1 243 . 1 . 1 38 38 GLN HB3 H 1 1.879 0.020 . 2 . . . . . 270 GLN HB3 . 53727 1 244 . 1 . 1 38 38 GLN C C 13 172.654 0.3 . 1 . . . . . 270 GLN C . 53727 1 245 . 1 . 1 38 38 GLN CA C 13 51.427 0.3 . 1 . . . . . 270 GLN CA . 53727 1 246 . 1 . 1 38 38 GLN CB C 13 29.827 0.3 . 1 . . . . . 270 GLN CB . 53727 1 247 . 1 . 1 38 38 GLN N N 15 120.806 0.3 . 1 . . . . . 270 GLN N . 53727 1 248 . 1 . 1 39 39 ASP H H 1 8.778 0.020 . 1 . . . . . 271 ASP H . 53727 1 249 . 1 . 1 39 39 ASP HA H 1 4.316 0.020 . 1 . . . . . 271 ASP HA . 53727 1 250 . 1 . 1 39 39 ASP HB2 H 1 2.920 0.020 . 2 . . . . . 271 ASP HB2 . 53727 1 251 . 1 . 1 39 39 ASP HB3 H 1 2.615 0.020 . 2 . . . . . 271 ASP HB3 . 53727 1 252 . 1 . 1 39 39 ASP C C 13 171.770 0.3 . 1 . . . . . 271 ASP C . 53727 1 253 . 1 . 1 39 39 ASP CA C 13 52.598 0.3 . 1 . . . . . 271 ASP CA . 53727 1 254 . 1 . 1 39 39 ASP CB C 13 36.791 0.3 . 1 . . . . . 271 ASP CB . 53727 1 255 . 1 . 1 39 39 ASP N N 15 117.413 0.3 . 1 . . . . . 271 ASP N . 53727 1 256 . 1 . 1 40 40 TRP H H 1 7.476 0.020 . 1 . . . . . 272 TRP H . 53727 1 257 . 1 . 1 40 40 TRP HA H 1 5.162 0.020 . 1 . . . . . 272 TRP HA . 53727 1 258 . 1 . 1 40 40 TRP HB2 H 1 2.566 0.020 . 2 . . . . . 272 TRP HB2 . 53727 1 259 . 1 . 1 40 40 TRP HB3 H 1 3.379 0.020 . 2 . . . . . 272 TRP HB3 . 53727 1 260 . 1 . 1 40 40 TRP C C 13 172.060 0.3 . 1 . . . . . 272 TRP C . 53727 1 261 . 1 . 1 40 40 TRP CA C 13 51.687 0.3 . 1 . . . . . 272 TRP CA . 53727 1 262 . 1 . 1 40 40 TRP CB C 13 28.808 0.3 . 1 . . . . . 272 TRP CB . 53727 1 263 . 1 . 1 40 40 TRP N N 15 116.643 0.3 . 1 . . . . . 272 TRP N . 53727 1 264 . 1 . 1 41 41 LEU H H 1 9.467 0.020 . 1 . . . . . 273 LEU H . 53727 1 265 . 1 . 1 41 41 LEU HA H 1 4.113 0.020 . 1 . . . . . 273 LEU HA . 53727 1 266 . 1 . 1 41 41 LEU HB2 H 1 1.852 0.020 . 2 . . . . . 273 LEU HB2 . 53727 1 267 . 1 . 1 41 41 LEU HB3 H 1 1.574 0.020 . 2 . . . . . 273 LEU HB3 . 53727 1 268 . 1 . 1 41 41 LEU C C 13 174.834 0.3 . 1 . . . . . 273 LEU C . 53727 1 269 . 1 . 1 41 41 LEU CA C 13 53.321 0.3 . 1 . . . . . 273 LEU CA . 53727 1 270 . 1 . 1 41 41 LEU CB C 13 41.136 0.3 . 1 . . . . . 273 LEU CB . 53727 1 271 . 1 . 1 41 41 LEU N N 15 119.054 0.3 . 1 . . . . . 273 LEU N . 53727 1 272 . 1 . 1 42 42 ARG H H 1 8.024 0.020 . 1 . . . . . 274 ARG H . 53727 1 273 . 1 . 1 42 42 ARG HA H 1 5.433 0.020 . 1 . . . . . 274 ARG HA . 53727 1 274 . 1 . 1 42 42 ARG HB2 H 1 1.780 0.020 . 2 . . . . . 274 ARG HB2 . 53727 1 275 . 1 . 1 42 42 ARG HB3 H 1 1.955 0.020 . 2 . . . . . 274 ARG HB3 . 53727 1 276 . 1 . 1 42 42 ARG C C 13 172.471 0.3 . 1 . . . . . 274 ARG C . 53727 1 277 . 1 . 1 42 42 ARG CA C 13 53.087 0.3 . 1 . . . . . 274 ARG CA . 53727 1 278 . 1 . 1 42 42 ARG CB C 13 32.967 0.3 . 1 . . . . . 274 ARG CB . 53727 1 279 . 1 . 1 42 42 ARG N N 15 116.863 0.3 . 1 . . . . . 274 ARG N . 53727 1 280 . 1 . 1 43 43 ILE H H 1 8.164 0.020 . 1 . . . . . 275 ILE H . 53727 1 281 . 1 . 1 43 43 ILE HA H 1 4.840 0.020 . 1 . . . . . 275 ILE HA . 53727 1 282 . 1 . 1 43 43 ILE HB H 1 1.016 0.020 . 1 . . . . . 275 ILE HB . 53727 1 283 . 1 . 1 43 43 ILE C C 13 171.435 0.3 . 1 . . . . . 275 ILE C . 53727 1 284 . 1 . 1 43 43 ILE CA C 13 58.942 0.3 . 1 . . . . . 275 ILE CA . 53727 1 285 . 1 . 1 43 43 ILE CB C 13 39.450 0.3 . 1 . . . . . 275 ILE CB . 53727 1 286 . 1 . 1 43 43 ILE N N 15 122.442 0.3 . 1 . . . . . 275 ILE N . 53727 1 287 . 1 . 1 44 44 LYS H H 1 8.832 0.020 . 1 . . . . . 276 LYS H . 53727 1 288 . 1 . 1 44 44 LYS HA H 1 5.424 0.020 . 1 . . . . . 276 LYS HA . 53727 1 289 . 1 . 1 44 44 LYS HB2 H 1 1.879 0.020 . 2 . . . . . 276 LYS HB2 . 53727 1 290 . 1 . 1 44 44 LYS HB3 H 1 1.981 0.020 . 2 . . . . . 276 LYS HB3 . 53727 1 291 . 1 . 1 44 44 LYS C C 13 173.264 0.3 . 1 . . . . . 276 LYS C . 53727 1 292 . 1 . 1 44 44 LYS CA C 13 51.687 0.3 . 1 . . . . . 276 LYS CA . 53727 1 293 . 1 . 1 44 44 LYS CB C 13 33.419 0.3 . 1 . . . . . 276 LYS CB . 53727 1 294 . 1 . 1 44 44 LYS N N 15 126.377 0.3 . 1 . . . . . 276 LYS N . 53727 1 295 . 1 . 1 45 45 GLY H H 1 8.976 0.020 . 1 . . . . . 277 GLY H . 53727 1 296 . 1 . 1 45 45 GLY HA2 H 1 4.166 0.020 . 2 . . . . . 277 GLY HA2 . 53727 1 297 . 1 . 1 45 45 GLY HA3 H 1 4.875 0.020 . 2 . . . . . 277 GLY HA3 . 53727 1 298 . 1 . 1 45 45 GLY C C 13 168.478 0.3 . 1 . . . . . 277 GLY C . 53727 1 299 . 1 . 1 45 45 GLY CA C 13 43.945 0.3 . 1 . . . . . 277 GLY CA . 53727 1 300 . 1 . 1 45 45 GLY N N 15 111.065 0.3 . 1 . . . . . 277 GLY N . 53727 1 301 . 1 . 1 46 46 ILE H H 1 9.102 0.020 . 1 . . . . . 278 ILE H . 53727 1 302 . 1 . 1 46 46 ILE HA H 1 5.441 0.020 . 1 . . . . . 278 ILE HA . 53727 1 303 . 1 . 1 46 46 ILE HB H 1 2.007 0.020 . 1 . . . . . 278 ILE HB . 53727 1 304 . 1 . 1 46 46 ILE C C 13 170.581 0.3 . 1 . . . . . 278 ILE C . 53727 1 305 . 1 . 1 46 46 ILE CA C 13 58.324 0.3 . 1 . . . . . 278 ILE CA . 53727 1 306 . 1 . 1 46 46 ILE CB C 13 38.744 0.3 . 1 . . . . . 278 ILE CB . 53727 1 307 . 1 . 1 46 46 ILE N N 15 122.990 0.3 . 1 . . . . . 278 ILE N . 53727 1 308 . 1 . 1 47 47 PHE H H 1 9.157 0.020 . 1 . . . . . 279 PHE H . 53727 1 309 . 1 . 1 47 47 PHE HA H 1 5.780 0.020 . 1 . . . . . 279 PHE HA . 53727 1 310 . 1 . 1 47 47 PHE HB2 H 1 2.387 0.020 . 2 . . . . . 279 PHE HB2 . 53727 1 311 . 1 . 1 47 47 PHE HB3 H 1 2.590 0.020 . 2 . . . . . 279 PHE HB3 . 53727 1 312 . 1 . 1 47 47 PHE C C 13 170.917 0.3 . 1 . . . . . 279 PHE C . 53727 1 313 . 1 . 1 47 47 PHE CA C 13 53.086 0.3 . 1 . . . . . 279 PHE CA . 53727 1 314 . 1 . 1 47 47 PHE CB C 13 43.035 0.3 . 1 . . . . . 279 PHE CB . 53727 1 315 . 1 . 1 47 47 PHE N N 15 120.693 0.3 . 1 . . . . . 279 PHE N . 53727 1 316 . 1 . 1 48 48 ASN H H 1 9.398 0.020 . 1 . . . . . 280 ASN H . 53727 1 317 . 1 . 1 48 48 ASN HA H 1 3.604 0.020 . 1 . . . . . 280 ASN HA . 53727 1 318 . 1 . 1 48 48 ASN HB2 H 1 2.844 0.020 . 2 . . . . . 280 ASN HB2 . 53727 1 319 . 1 . 1 48 48 ASN HB3 H 1 3.048 0.020 . 2 . . . . . 280 ASN HB3 . 53727 1 320 . 1 . 1 48 48 ASN C C 13 172.532 0.3 . 1 . . . . . 280 ASN C . 53727 1 321 . 1 . 1 48 48 ASN CA C 13 49.102 0.3 . 1 . . . . . 280 ASN CA . 53727 1 322 . 1 . 1 48 48 ASN CB C 13 34.788 0.3 . 1 . . . . . 280 ASN CB . 53727 1 323 . 1 . 1 48 48 ASN N N 15 122.879 0.3 . 1 . . . . . 280 ASN N . 53727 1 324 . 1 . 1 49 49 THR H H 1 7.013 0.020 . 1 . . . . . 281 THR H . 53727 1 325 . 1 . 1 49 49 THR HA H 1 4.689 0.020 . 1 . . . . . 281 THR HA . 53727 1 326 . 1 . 1 49 49 THR HB H 1 6.415 0.020 . 1 . . . . . 281 THR HB . 53727 1 327 . 1 . 1 49 49 THR C C 13 173.553 0.3 . 1 . . . . . 281 THR C . 53727 1 328 . 1 . 1 49 49 THR CA C 13 56.860 0.3 . 1 . . . . . 281 THR CA . 53727 1 329 . 1 . 1 49 49 THR CB C 13 70.578 0.3 . 1 . . . . . 281 THR CB . 53727 1 330 . 1 . 1 49 49 THR N N 15 115.112 0.3 . 1 . . . . . 281 THR N . 53727 1 331 . 1 . 1 50 50 ASP H H 1 9.334 0.020 . 1 . . . . . 282 ASP H . 53727 1 332 . 1 . 1 50 50 ASP HA H 1 4.358 0.020 . 1 . . . . . 282 ASP HA . 53727 1 333 . 1 . 1 50 50 ASP HB2 H 1 2.615 0.020 . 2 . . . . . 282 ASP HB2 . 53727 1 334 . 1 . 1 50 50 ASP HB3 H 1 2.920 0.020 . 2 . . . . . 282 ASP HB3 . 53727 1 335 . 1 . 1 50 50 ASP C C 13 173.523 0.3 . 1 . . . . . 282 ASP C . 53727 1 336 . 1 . 1 50 50 ASP CA C 13 53.088 0.3 . 1 . . . . . 282 ASP CA . 53727 1 337 . 1 . 1 50 50 ASP CB C 13 36.336 0.3 . 1 . . . . . 282 ASP CB . 53727 1 338 . 1 . 1 50 50 ASP N N 15 120.802 0.3 . 1 . . . . . 282 ASP N . 53727 1 339 . 1 . 1 51 51 GLN H H 1 8.476 0.020 . 1 . . . . . 283 GLN H . 53727 1 340 . 1 . 1 51 51 GLN HA H 1 4.493 0.020 . 1 . . . . . 283 GLN HA . 53727 1 341 . 1 . 1 51 51 GLN HB2 H 1 1.066 0.020 . 2 . . . . . 283 GLN HB2 . 53727 1 342 . 1 . 1 51 51 GLN HB3 H 1 2.310 0.020 . 2 . . . . . 283 GLN HB3 . 53727 1 343 . 1 . 1 51 51 GLN C C 13 172.227 0.3 . 1 . . . . . 283 GLN C . 53727 1 344 . 1 . 1 51 51 GLN CA C 13 51.798 0.3 . 1 . . . . . 283 GLN CA . 53727 1 345 . 1 . 1 51 51 GLN CB C 13 25.587 0.3 . 1 . . . . . 283 GLN CB . 53727 1 346 . 1 . 1 51 51 GLN N N 15 119.272 0.3 . 1 . . . . . 283 GLN N . 53727 1 347 . 1 . 1 52 52 GLY H H 1 7.490 0.020 . 1 . . . . . 284 GLY H . 53727 1 348 . 1 . 1 52 52 GLY HA2 H 1 4.013 0.020 . 2 . . . . . 284 GLY HA2 . 53727 1 349 . 1 . 1 52 52 GLY HA3 H 1 4.749 0.020 . 2 . . . . . 284 GLY HA3 . 53727 1 350 . 1 . 1 52 52 GLY C C 13 173.401 0.3 . 1 . . . . . 284 GLY C . 53727 1 351 . 1 . 1 52 52 GLY CA C 13 40.887 0.3 . 1 . . . . . 284 GLY CA . 53727 1 352 . 1 . 1 52 52 GLY N N 15 108.331 0.3 . 1 . . . . . 284 GLY N . 53727 1 353 . 1 . 1 53 53 TRP H H 1 9.189 0.020 . 1 . . . . . 285 TRP H . 53727 1 354 . 1 . 1 53 53 TRP HA H 1 5.213 0.020 . 1 . . . . . 285 TRP HA . 53727 1 355 . 1 . 1 53 53 TRP HB2 H 1 2.557 0.020 . 2 . . . . . 285 TRP HB2 . 53727 1 356 . 1 . 1 53 53 TRP HB3 H 1 2.997 0.020 . 2 . . . . . 285 TRP HB3 . 53727 1 357 . 1 . 1 53 53 TRP C C 13 175.337 0.3 . 1 . . . . . 285 TRP C . 53727 1 358 . 1 . 1 53 53 TRP CA C 13 56.831 0.3 . 1 . . . . . 285 TRP CA . 53727 1 359 . 1 . 1 53 53 TRP CB C 13 25.501 0.3 . 1 . . . . . 285 TRP CB . 53727 1 360 . 1 . 1 53 53 TRP N N 15 123.756 0.3 . 1 . . . . . 285 TRP N . 53727 1 361 . 1 . 1 54 54 LYS H H 1 9.548 0.020 . 1 . . . . . 286 LYS H . 53727 1 362 . 1 . 1 54 54 LYS HA H 1 5.238 0.020 . 1 . . . . . 286 LYS HA . 53727 1 363 . 1 . 1 54 54 LYS HB2 H 1 1.242 0.020 . 2 . . . . . 286 LYS HB2 . 53727 1 364 . 1 . 1 54 54 LYS HB3 H 1 1.776 0.020 . 2 . . . . . 286 LYS HB3 . 53727 1 365 . 1 . 1 54 54 LYS C C 13 172.334 0.3 . 1 . . . . . 286 LYS C . 53727 1 366 . 1 . 1 54 54 LYS CA C 13 50.502 0.3 . 1 . . . . . 286 LYS CA . 53727 1 367 . 1 . 1 54 54 LYS CB C 13 34.498 0.3 . 1 . . . . . 286 LYS CB . 53727 1 368 . 1 . 1 54 54 LYS N N 15 124.303 0.3 . 1 . . . . . 286 LYS N . 53727 1 369 . 1 . 1 55 55 THR H H 1 9.004 0.020 . 1 . . . . . 287 THR H . 53727 1 370 . 1 . 1 55 55 THR HA H 1 5.340 0.020 . 1 . . . . . 287 THR HA . 53727 1 371 . 1 . 1 55 55 THR HB H 1 4.172 0.020 . 1 . . . . . 287 THR HB . 53727 1 372 . 1 . 1 55 55 THR C C 13 170.810 0.3 . 1 . . . . . 287 THR C . 53727 1 373 . 1 . 1 55 55 THR CA C 13 57.380 0.3 . 1 . . . . . 287 THR CA . 53727 1 374 . 1 . 1 55 55 THR CB C 13 68.125 0.3 . 1 . . . . . 287 THR CB . 53727 1 375 . 1 . 1 55 55 THR N N 15 114.727 0.3 . 1 . . . . . 287 THR N . 53727 1 376 . 1 . 1 56 56 PHE H H 1 9.230 0.020 . 1 . . . . . 288 PHE H . 53727 1 377 . 1 . 1 56 56 PHE HA H 1 5.120 0.020 . 1 . . . . . 288 PHE HA . 53727 1 378 . 1 . 1 56 56 PHE HB2 H 1 2.513 0.020 . 2 . . . . . 288 PHE HB2 . 53727 1 379 . 1 . 1 56 56 PHE HB3 H 1 2.327 0.020 . 2 . . . . . 288 PHE HB3 . 53727 1 380 . 1 . 1 56 56 PHE C C 13 172.547 0.3 . 1 . . . . . 288 PHE C . 53727 1 381 . 1 . 1 56 56 PHE CA C 13 54.062 0.3 . 1 . . . . . 288 PHE CA . 53727 1 382 . 1 . 1 56 56 PHE CB C 13 38.744 0.3 . 1 . . . . . 288 PHE CB . 53727 1 383 . 1 . 1 56 56 PHE N N 15 122.004 0.3 . 1 . . . . . 288 PHE N . 53727 1 384 . 1 . 1 57 57 ASN H H 1 9.138 0.020 . 1 . . . . . 289 ASN H . 53727 1 385 . 1 . 1 57 57 ASN HA H 1 5.425 0.020 . 1 . . . . . 289 ASN HA . 53727 1 386 . 1 . 1 57 57 ASN HB2 H 1 3.073 0.020 . 2 . . . . . 289 ASN HB2 . 53727 1 387 . 1 . 1 57 57 ASN HB3 H 1 2.810 0.020 . 2 . . . . . 289 ASN HB3 . 53727 1 388 . 1 . 1 57 57 ASN C C 13 170.734 0.3 . 1 . . . . . 289 ASN C . 53727 1 389 . 1 . 1 57 57 ASN CA C 13 50.581 0.3 . 1 . . . . . 289 ASN CA . 53727 1 390 . 1 . 1 57 57 ASN CB C 13 37.167 0.3 . 1 . . . . . 289 ASN CB . 53727 1 391 . 1 . 1 57 57 ASN N N 15 122.441 0.3 . 1 . . . . . 289 ASN N . 53727 1 392 . 1 . 1 58 58 PHE H H 1 9.739 0.020 . 1 . . . . . 290 PHE H . 53727 1 393 . 1 . 1 58 58 PHE HA H 1 3.241 0.020 . 1 . . . . . 290 PHE HA . 53727 1 394 . 1 . 1 58 58 PHE HB2 H 1 3.385 0.020 . 2 . . . . . 290 PHE HB2 . 53727 1 395 . 1 . 1 58 58 PHE HB3 H 1 2.750 0.020 . 2 . . . . . 290 PHE HB3 . 53727 1 396 . 1 . 1 58 58 PHE C C 13 173.203 0.3 . 1 . . . . . 290 PHE C . 53727 1 397 . 1 . 1 58 58 PHE CA C 13 52.598 0.3 . 1 . . . . . 290 PHE CA . 53727 1 398 . 1 . 1 58 58 PHE CB C 13 36.757 0.3 . 1 . . . . . 290 PHE CB . 53727 1 399 . 1 . 1 58 58 PHE N N 15 124.631 0.3 . 1 . . . . . 290 PHE N . 53727 1 400 . 1 . 1 59 59 ASN H H 1 8.952 0.020 . 1 . . . . . 291 ASN H . 53727 1 401 . 1 . 1 59 59 ASN C C 13 169.530 0.3 . 1 . . . . . 291 ASN C . 53727 1 402 . 1 . 1 59 59 ASN CA C 13 49.345 0.3 . 1 . . . . . 291 ASN CA . 53727 1 403 . 1 . 1 59 59 ASN CB C 13 37.130 0.3 . 1 . . . . . 291 ASN CB . 53727 1 404 . 1 . 1 59 59 ASN N N 15 122.507 0.3 . 1 . . . . . 291 ASN N . 53727 1 405 . 1 . 1 61 61 GLU H H 1 8.291 0.020 . 1 . . . . . 293 GLU H . 53727 1 406 . 1 . 1 61 61 GLU HA H 1 4.070 0.020 . 1 . . . . . 293 GLU HA . 53727 1 407 . 1 . 1 61 61 GLU HB2 H 1 2.083 0.020 . 2 . . . . . 293 GLU HB2 . 53727 1 408 . 1 . 1 61 61 GLU HB3 H 1 2.184 0.020 . 2 . . . . . 293 GLU HB3 . 53727 1 409 . 1 . 1 61 61 GLU C C 13 173.127 0.3 . 1 . . . . . 293 GLU C . 53727 1 410 . 1 . 1 61 61 GLU CA C 13 54.257 0.3 . 1 . . . . . 293 GLU CA . 53727 1 411 . 1 . 1 61 61 GLU CB C 13 27.175 0.3 . 1 . . . . . 293 GLU CB . 53727 1 412 . 1 . 1 61 61 GLU N N 15 113.473 0.3 . 1 . . . . . 293 GLU N . 53727 1 413 . 1 . 1 62 62 GLN H H 1 8.006 0.020 . 1 . . . . . 294 GLN H . 53727 1 414 . 1 . 1 62 62 GLN HA H 1 4.417 0.020 . 1 . . . . . 294 GLN HA . 53727 1 415 . 1 . 1 62 62 GLN HB2 H 1 2.056 0.020 . 2 . . . . . 294 GLN HB2 . 53727 1 416 . 1 . 1 62 62 GLN HB3 H 1 2.209 0.020 . 2 . . . . . 294 GLN HB3 . 53727 1 417 . 1 . 1 62 62 GLN C C 13 170.143 0.3 . 1 . . . . . 294 GLN C . 53727 1 418 . 1 . 1 62 62 GLN CA C 13 53.010 0.3 . 1 . . . . . 294 GLN CA . 53727 1 419 . 1 . 1 62 62 GLN CB C 13 28.666 0.3 . 1 . . . . . 294 GLN CB . 53727 1 420 . 1 . 1 62 62 GLN N N 15 120.254 0.3 . 1 . . . . . 294 GLN N . 53727 1 421 . 1 . 1 63 63 PHE H H 1 8.626 0.020 . 1 . . . . . 295 PHE H . 53727 1 422 . 1 . 1 63 63 PHE HA H 1 4.062 0.020 . 1 . . . . . 295 PHE HA . 53727 1 423 . 1 . 1 63 63 PHE HB2 H 1 2.183 0.020 . 2 . . . . . 295 PHE HB2 . 53727 1 424 . 1 . 1 63 63 PHE HB3 H 1 2.860 0.020 . 2 . . . . . 295 PHE HB3 . 53727 1 425 . 1 . 1 63 63 PHE C C 13 171.923 0.3 . 1 . . . . . 295 PHE C . 53727 1 426 . 1 . 1 63 63 PHE CA C 13 51.427 0.3 . 1 . . . . . 295 PHE CA . 53727 1 427 . 1 . 1 63 63 PHE CB C 13 33.872 0.3 . 1 . . . . . 295 PHE CB . 53727 1 428 . 1 . 1 63 63 PHE N N 15 127.731 0.3 . 1 . . . . . 295 PHE N . 53727 1 429 . 1 . 1 64 64 ASN H H 1 7.384 0.020 . 1 . . . . . 296 ASN H . 53727 1 430 . 1 . 1 64 64 ASN HA H 1 4.951 0.020 . 1 . . . . . 296 ASN HA . 53727 1 431 . 1 . 1 64 64 ASN HB2 H 1 3.174 0.020 . 2 . . . . . 296 ASN HB2 . 53727 1 432 . 1 . 1 64 64 ASN HB3 H 1 2.996 0.020 . 2 . . . . . 296 ASN HB3 . 53727 1 433 . 1 . 1 64 64 ASN C C 13 171.389 0.3 . 1 . . . . . 296 ASN C . 53727 1 434 . 1 . 1 64 64 ASN CA C 13 50.841 0.3 . 1 . . . . . 296 ASN CA . 53727 1 435 . 1 . 1 64 64 ASN CB C 13 37.891 0.3 . 1 . . . . . 296 ASN CB . 53727 1 436 . 1 . 1 64 64 ASN N N 15 120.170 0.3 . 1 . . . . . 296 ASN N . 53727 1 437 . 1 . 1 65 65 TYR H H 1 7.954 0.020 . 1 . . . . . 297 TYR H . 53727 1 438 . 1 . 1 65 65 TYR HA H 1 5.585 0.020 . 1 . . . . . 297 TYR HA . 53727 1 439 . 1 . 1 65 65 TYR HB2 H 1 2.617 0.020 . 2 . . . . . 297 TYR HB2 . 53727 1 440 . 1 . 1 65 65 TYR HB3 H 1 3.100 0.020 . 2 . . . . . 297 TYR HB3 . 53727 1 441 . 1 . 1 65 65 TYR C C 13 171.139 0.3 . 1 . . . . . 297 TYR C . 53727 1 442 . 1 . 1 65 65 TYR CA C 13 53.086 0.3 . 1 . . . . . 297 TYR CA . 53727 1 443 . 1 . 1 65 65 TYR CB C 13 39.079 0.3 . 1 . . . . . 297 TYR CB . 53727 1 444 . 1 . 1 65 65 TYR N N 15 118.939 0.3 . 1 . . . . . 297 TYR N . 53727 1 445 . 1 . 1 66 66 LYS H H 1 8.641 0.020 . 1 . . . . . 298 LYS H . 53727 1 446 . 1 . 1 66 66 LYS C C 13 172.779 0.3 . 1 . . . . . 298 LYS C . 53727 1 447 . 1 . 1 66 66 LYS CA C 13 52.147 0.3 . 1 . . . . . 298 LYS CA . 53727 1 448 . 1 . 1 66 66 LYS CB C 13 32.953 0.3 . 1 . . . . . 298 LYS CB . 53727 1 449 . 1 . 1 66 66 LYS N N 15 116.976 0.3 . 1 . . . . . 298 LYS N . 53727 1 450 . 1 . 1 68 68 GLY H H 1 8.260 0.020 . 1 . . . . . 300 GLY H . 53727 1 451 . 1 . 1 68 68 GLY HA2 H 1 3.708 0.020 . 2 . . . . . 300 GLY HA2 . 53727 1 452 . 1 . 1 68 68 GLY HA3 H 1 4.598 0.020 . 2 . . . . . 300 GLY HA3 . 53727 1 453 . 1 . 1 68 68 GLY C C 13 169.804 0.3 . 1 . . . . . 300 GLY C . 53727 1 454 . 1 . 1 68 68 GLY CA C 13 41.597 0.3 . 1 . . . . . 300 GLY CA . 53727 1 455 . 1 . 1 68 68 GLY N N 15 112.377 0.3 . 1 . . . . . 300 GLY N . 53727 1 456 . 1 . 1 69 69 GLU H H 1 8.015 0.020 . 1 . . . . . 301 GLU H . 53727 1 457 . 1 . 1 69 69 GLU HA H 1 4.239 0.020 . 1 . . . . . 301 GLU HA . 53727 1 458 . 1 . 1 69 69 GLU HB2 H 1 1.728 0.020 . 2 . . . . . 301 GLU HB2 . 53727 1 459 . 1 . 1 69 69 GLU HB3 H 1 1.954 0.020 . 2 . . . . . 301 GLU HB3 . 53727 1 460 . 1 . 1 69 69 GLU C C 13 172.227 0.3 . 1 . . . . . 301 GLU C . 53727 1 461 . 1 . 1 69 69 GLU CA C 13 52.148 0.3 . 1 . . . . . 301 GLU CA . 53727 1 462 . 1 . 1 69 69 GLU CB C 13 28.407 0.3 . 1 . . . . . 301 GLU CB . 53727 1 463 . 1 . 1 69 69 GLU N N 15 119.050 0.3 . 1 . . . . . 301 GLU N . 53727 1 464 . 1 . 1 70 70 GLU H H 1 7.886 0.020 . 1 . . . . . 302 GLU H . 53727 1 465 . 1 . 1 70 70 GLU C C 13 173.401 0.3 . 1 . . . . . 302 GLU C . 53727 1 466 . 1 . 1 70 70 GLU CA C 13 53.542 0.3 . 1 . . . . . 302 GLU CA . 53727 1 467 . 1 . 1 70 70 GLU CB C 13 26.572 0.3 . 1 . . . . . 302 GLU CB . 53727 1 468 . 1 . 1 70 70 GLU N N 15 119.947 0.3 . 1 . . . . . 302 GLU N . 53727 1 469 . 1 . 1 72 72 ILE H H 1 7.853 0.020 . 1 . . . . . 304 ILE H . 53727 1 470 . 1 . 1 72 72 ILE HA H 1 4.121 0.020 . 1 . . . . . 304 ILE HA . 53727 1 471 . 1 . 1 72 72 ILE HB H 1 1.854 0.020 . 1 . . . . . 304 ILE HB . 53727 1 472 . 1 . 1 72 72 ILE C C 13 172.166 0.3 . 1 . . . . . 304 ILE C . 53727 1 473 . 1 . 1 72 72 ILE CA C 13 59.172 0.3 . 1 . . . . . 304 ILE CA . 53727 1 474 . 1 . 1 72 72 ILE CB C 13 36.011 0.3 . 1 . . . . . 304 ILE CB . 53727 1 475 . 1 . 1 72 72 ILE N N 15 113.471 0.3 . 1 . . . . . 304 ILE N . 53727 1 476 . 1 . 1 73 73 ASP H H 1 8.059 0.020 . 1 . . . . . 305 ASP H . 53727 1 477 . 1 . 1 73 73 ASP HA H 1 4.265 0.020 . 1 . . . . . 305 ASP HA . 53727 1 478 . 1 . 1 73 73 ASP HB2 H 1 2.083 0.020 . 2 . . . . . 305 ASP HB2 . 53727 1 479 . 1 . 1 73 73 ASP HB3 H 1 2.928 0.020 . 2 . . . . . 305 ASP HB3 . 53727 1 480 . 1 . 1 73 73 ASP C C 13 171.907 0.3 . 1 . . . . . 305 ASP C . 53727 1 481 . 1 . 1 73 73 ASP CA C 13 50.516 0.3 . 1 . . . . . 305 ASP CA . 53727 1 482 . 1 . 1 73 73 ASP CB C 13 38.659 0.3 . 1 . . . . . 305 ASP CB . 53727 1 483 . 1 . 1 73 73 ASP N N 15 117.626 0.3 . 1 . . . . . 305 ASP N . 53727 1 484 . 1 . 1 74 74 ASN H H 1 8.018 0.020 . 1 . . . . . 306 ASN H . 53727 1 485 . 1 . 1 74 74 ASN HA H 1 5.433 0.020 . 1 . . . . . 306 ASN HA . 53727 1 486 . 1 . 1 74 74 ASN HB2 H 1 2.336 0.020 . 2 . . . . . 306 ASN HB2 . 53727 1 487 . 1 . 1 74 74 ASN HB3 H 1 2.815 0.020 . 2 . . . . . 306 ASN HB3 . 53727 1 488 . 1 . 1 74 74 ASN C C 13 171.785 0.3 . 1 . . . . . 306 ASN C . 53727 1 489 . 1 . 1 74 74 ASN CA C 13 50.581 0.3 . 1 . . . . . 306 ASN CA . 53727 1 490 . 1 . 1 74 74 ASN CB C 13 41.206 0.3 . 1 . . . . . 306 ASN CB . 53727 1 491 . 1 . 1 74 74 ASN N N 15 112.708 0.3 . 1 . . . . . 306 ASN N . 53727 1 492 . 1 . 1 75 75 ARG H H 1 8.889 0.020 . 1 . . . . . 307 ARG H . 53727 1 493 . 1 . 1 75 75 ARG HA H 1 5.332 0.020 . 1 . . . . . 307 ARG HA . 53727 1 494 . 1 . 1 75 75 ARG HB2 H 1 1.521 0.020 . 2 . . . . . 307 ARG HB2 . 53727 1 495 . 1 . 1 75 75 ARG HB3 H 1 2.286 0.020 . 2 . . . . . 307 ARG HB3 . 53727 1 496 . 1 . 1 75 75 ARG C C 13 170.185 0.3 . 1 . . . . . 307 ARG C . 53727 1 497 . 1 . 1 75 75 ARG CA C 13 51.720 0.3 . 1 . . . . . 307 ARG CA . 53727 1 498 . 1 . 1 75 75 ARG CB C 13 31.101 0.3 . 1 . . . . . 307 ARG CB . 53727 1 499 . 1 . 1 75 75 ARG N N 15 117.958 0.3 . 1 . . . . . 307 ARG N . 53727 1 500 . 1 . 1 76 76 ILE H H 1 8.485 0.020 . 1 . . . . . 308 ILE H . 53727 1 501 . 1 . 1 76 76 ILE HA H 1 5.306 0.020 . 1 . . . . . 308 ILE HA . 53727 1 502 . 1 . 1 76 76 ILE HB H 1 2.209 0.020 . 1 . . . . . 308 ILE HB . 53727 1 503 . 1 . 1 76 76 ILE C C 13 169.515 0.3 . 1 . . . . . 308 ILE C . 53727 1 504 . 1 . 1 76 76 ILE CA C 13 55.916 0.3 . 1 . . . . . 308 ILE CA . 53727 1 505 . 1 . 1 76 76 ILE CB C 13 37.470 0.3 . 1 . . . . . 308 ILE CB . 53727 1 506 . 1 . 1 76 76 ILE N N 15 116.422 0.3 . 1 . . . . . 308 ILE N . 53727 1 507 . 1 . 1 77 77 GLU H H 1 9.066 0.020 . 1 . . . . . 309 GLU H . 53727 1 508 . 1 . 1 77 77 GLU HA H 1 5.543 0.020 . 1 . . . . . 309 GLU HA . 53727 1 509 . 1 . 1 77 77 GLU HB2 H 1 2.082 0.020 . 2 . . . . . 309 GLU HB2 . 53727 1 510 . 1 . 1 77 77 GLU HB3 H 1 1.938 0.020 . 2 . . . . . 309 GLU HB3 . 53727 1 511 . 1 . 1 77 77 GLU C C 13 171.663 0.3 . 1 . . . . . 309 GLU C . 53727 1 512 . 1 . 1 77 77 GLU CA C 13 52.175 0.3 . 1 . . . . . 309 GLU CA . 53727 1 513 . 1 . 1 77 77 GLU CB C 13 32.120 0.3 . 1 . . . . . 309 GLU CB . 53727 1 514 . 1 . 1 77 77 GLU N N 15 125.724 0.3 . 1 . . . . . 309 GLU N . 53727 1 515 . 1 . 1 78 78 MET H H 1 9.696 0.020 . 1 . . . . . 310 MET H . 53727 1 516 . 1 . 1 78 78 MET HA H 1 5.162 0.020 . 1 . . . . . 310 MET HA . 53727 1 517 . 1 . 1 78 78 MET HB2 H 1 1.816 0.020 . 2 . . . . . 310 MET HB2 . 53727 1 518 . 1 . 1 78 78 MET HB3 H 1 2.082 0.020 . 2 . . . . . 310 MET HB3 . 53727 1 519 . 1 . 1 78 78 MET C C 13 170.917 0.3 . 1 . . . . . 310 MET C . 53727 1 520 . 1 . 1 78 78 MET CA C 13 51.460 0.3 . 1 . . . . . 310 MET CA . 53727 1 521 . 1 . 1 78 78 MET CB C 13 34.753 0.3 . 1 . . . . . 310 MET CB . 53727 1 522 . 1 . 1 78 78 MET N N 15 125.286 0.3 . 1 . . . . . 310 MET N . 53727 1 523 . 1 . 1 79 79 ILE H H 1 8.928 0.020 . 1 . . . . . 311 ILE H . 53727 1 524 . 1 . 1 79 79 ILE HA H 1 5.357 0.020 . 1 . . . . . 311 ILE HA . 53727 1 525 . 1 . 1 79 79 ILE HB H 1 1.803 0.020 . 1 . . . . . 311 ILE HB . 53727 1 526 . 1 . 1 79 79 ILE C C 13 173.858 0.3 . 1 . . . . . 311 ILE C . 53727 1 527 . 1 . 1 79 79 ILE CA C 13 57.543 0.3 . 1 . . . . . 311 ILE CA . 53727 1 528 . 1 . 1 79 79 ILE CB C 13 36.493 0.3 . 1 . . . . . 311 ILE CB . 53727 1 529 . 1 . 1 79 79 ILE N N 15 125.835 0.3 . 1 . . . . . 311 ILE N . 53727 1 530 . 1 . 1 80 80 SER H H 1 9.519 0.020 . 1 . . . . . 312 SER H . 53727 1 531 . 1 . 1 80 80 SER HA H 1 4.248 0.020 . 1 . . . . . 312 SER HA . 53727 1 532 . 1 . 1 80 80 SER HB2 H 1 3.073 0.020 . 2 . . . . . 312 SER HB2 . 53727 1 533 . 1 . 1 80 80 SER HB3 H 1 3.987 0.020 . 2 . . . . . 312 SER HB3 . 53727 1 534 . 1 . 1 80 80 SER C C 13 170.338 0.3 . 1 . . . . . 312 SER C . 53727 1 535 . 1 . 1 80 80 SER CA C 13 54.253 0.3 . 1 . . . . . 312 SER CA . 53727 1 536 . 1 . 1 80 80 SER CB C 13 63.454 0.3 . 1 . . . . . 312 SER CB . 53727 1 537 . 1 . 1 80 80 SER N N 15 121.673 0.3 . 1 . . . . . 312 SER N . 53727 1 538 . 1 . 1 81 81 GLN H H 1 9.793 0.020 . 1 . . . . . 313 GLN H . 53727 1 539 . 1 . 1 81 81 GLN HA H 1 4.494 0.020 . 1 . . . . . 313 GLN HA . 53727 1 540 . 1 . 1 81 81 GLN HB2 H 1 1.743 0.020 . 2 . . . . . 313 GLN HB2 . 53727 1 541 . 1 . 1 81 81 GLN HB3 H 1 1.870 0.020 . 2 . . . . . 313 GLN HB3 . 53727 1 542 . 1 . 1 81 81 GLN C C 13 172.456 0.3 . 1 . . . . . 313 GLN C . 53727 1 543 . 1 . 1 81 81 GLN CA C 13 55.136 0.3 . 1 . . . . . 313 GLN CA . 53727 1 544 . 1 . 1 81 81 GLN CB C 13 27.365 0.3 . 1 . . . . . 313 GLN CB . 53727 1 545 . 1 . 1 81 81 GLN N N 15 124.089 0.3 . 1 . . . . . 313 GLN N . 53727 1 546 . 1 . 1 82 82 HIS H H 1 8.214 0.020 . 1 . . . . . 314 HIS H . 53727 1 547 . 1 . 1 82 82 HIS C C 13 171.807 0.3 . 1 . . . . . 314 HIS C . 53727 1 548 . 1 . 1 82 82 HIS CA C 13 51.427 0.3 . 1 . . . . . 314 HIS CA . 53727 1 549 . 1 . 1 82 82 HIS CB C 13 30.051 0.3 . 1 . . . . . 314 HIS CB . 53727 1 550 . 1 . 1 82 82 HIS N N 15 115.110 0.3 . 1 . . . . . 314 HIS N . 53727 1 551 . 1 . 1 86 86 TRP H H 1 7.617 0.020 . 1 . . . . . 318 TRP H . 53727 1 552 . 1 . 1 86 86 TRP HA H 1 4.891 0.020 . 1 . . . . . 318 TRP HA . 53727 1 553 . 1 . 1 86 86 TRP HB2 H 1 3.428 0.020 . 2 . . . . . 318 TRP HB2 . 53727 1 554 . 1 . 1 86 86 TRP HB3 H 1 3.834 0.020 . 2 . . . . . 318 TRP HB3 . 53727 1 555 . 1 . 1 86 86 TRP C C 13 175.306 0.3 . 1 . . . . . 318 TRP C . 53727 1 556 . 1 . 1 86 86 TRP CA C 13 56.372 0.3 . 1 . . . . . 318 TRP CA . 53727 1 557 . 1 . 1 86 86 TRP CB C 13 27.127 0.3 . 1 . . . . . 318 TRP CB . 53727 1 558 . 1 . 1 86 86 TRP N N 15 128.345 0.3 . 1 . . . . . 318 TRP N . 53727 1 559 . 1 . 1 87 87 LEU H H 1 8.318 0.020 . 1 . . . . . 319 LEU H . 53727 1 560 . 1 . 1 87 87 LEU HA H 1 4.443 0.020 . 1 . . . . . 319 LEU HA . 53727 1 561 . 1 . 1 87 87 LEU HB2 H 1 1.840 0.020 . 2 . . . . . 319 LEU HB2 . 53727 1 562 . 1 . 1 87 87 LEU HB3 H 1 1.862 0.020 . 2 . . . . . 319 LEU HB3 . 53727 1 563 . 1 . 1 87 87 LEU C C 13 177.242 0.3 . 1 . . . . . 319 LEU C . 53727 1 564 . 1 . 1 87 87 LEU CA C 13 54.954 0.3 . 1 . . . . . 319 LEU CA . 53727 1 565 . 1 . 1 87 87 LEU CB C 13 38.201 0.3 . 1 . . . . . 319 LEU CB . 53727 1 566 . 1 . 1 87 87 LEU N N 15 119.595 0.3 . 1 . . . . . 319 LEU N . 53727 1 567 . 1 . 1 88 88 ALA H H 1 7.910 0.020 . 1 . . . . . 320 ALA H . 53727 1 568 . 1 . 1 88 88 ALA HA H 1 4.147 0.020 . 1 . . . . . 320 ALA HA . 53727 1 569 . 1 . 1 88 88 ALA HB1 H 1 1.472 0.020 . 1 . . . . . 320 ALA HB . 53727 1 570 . 1 . 1 88 88 ALA HB2 H 1 1.472 0.020 . 1 . . . . . 320 ALA HB . 53727 1 571 . 1 . 1 88 88 ALA HB3 H 1 1.472 0.020 . 1 . . . . . 320 ALA HB . 53727 1 572 . 1 . 1 88 88 ALA C C 13 177.577 0.3 . 1 . . . . . 320 ALA C . 53727 1 573 . 1 . 1 88 88 ALA CA C 13 52.322 0.3 . 1 . . . . . 320 ALA CA . 53727 1 574 . 1 . 1 88 88 ALA CB C 13 14.924 0.3 . 1 . . . . . 320 ALA CB . 53727 1 575 . 1 . 1 88 88 ALA N N 15 124.135 0.3 . 1 . . . . . 320 ALA N . 53727 1 576 . 1 . 1 89 89 PHE H H 1 7.482 0.020 . 1 . . . . . 321 PHE H . 53727 1 577 . 1 . 1 89 89 PHE HA H 1 4.469 0.020 . 1 . . . . . 321 PHE HA . 53727 1 578 . 1 . 1 89 89 PHE HB2 H 1 3.250 0.020 . 2 . . . . . 321 PHE HB2 . 53727 1 579 . 1 . 1 89 89 PHE HB3 H 1 3.402 0.020 . 2 . . . . . 321 PHE HB3 . 53727 1 580 . 1 . 1 89 89 PHE C C 13 173.492 0.3 . 1 . . . . . 321 PHE C . 53727 1 581 . 1 . 1 89 89 PHE CA C 13 57.087 0.3 . 1 . . . . . 321 PHE CA . 53727 1 582 . 1 . 1 89 89 PHE CB C 13 36.281 0.3 . 1 . . . . . 321 PHE CB . 53727 1 583 . 1 . 1 89 89 PHE N N 15 118.831 0.3 . 1 . . . . . 321 PHE N . 53727 1 584 . 1 . 1 90 90 GLU H H 1 8.482 0.020 . 1 . . . . . 322 GLU H . 53727 1 585 . 1 . 1 90 90 GLU HA H 1 2.936 0.020 . 1 . . . . . 322 GLU HA . 53727 1 586 . 1 . 1 90 90 GLU HB2 H 1 2.412 0.020 . 2 . . . . . 322 GLU HB2 . 53727 1 587 . 1 . 1 90 90 GLU HB3 H 1 2.107 0.020 . 2 . . . . . 322 GLU HB3 . 53727 1 588 . 1 . 1 90 90 GLU C C 13 174.940 0.3 . 1 . . . . . 322 GLU C . 53727 1 589 . 1 . 1 90 90 GLU CA C 13 57.575 0.3 . 1 . . . . . 322 GLU CA . 53727 1 590 . 1 . 1 90 90 GLU CB C 13 28.299 0.3 . 1 . . . . . 322 GLU CB . 53727 1 591 . 1 . 1 90 90 GLU N N 15 119.709 0.3 . 1 . . . . . 322 GLU N . 53727 1 592 . 1 . 1 91 91 THR H H 1 8.196 0.020 . 1 . . . . . 323 THR H . 53727 1 593 . 1 . 1 91 91 THR HA H 1 4.315 0.020 . 1 . . . . . 323 THR HA . 53727 1 594 . 1 . 1 91 91 THR HB H 1 3.758 0.020 . 1 . . . . . 323 THR HB . 53727 1 595 . 1 . 1 91 91 THR C C 13 174.026 0.3 . 1 . . . . . 323 THR C . 53727 1 596 . 1 . 1 91 91 THR CA C 13 64.114 0.3 . 1 . . . . . 323 THR CA . 53727 1 597 . 1 . 1 91 91 THR CB C 13 66.231 0.3 . 1 . . . . . 323 THR CB . 53727 1 598 . 1 . 1 91 91 THR N N 15 113.582 0.3 . 1 . . . . . 323 THR N . 53727 1 599 . 1 . 1 92 92 GLU H H 1 7.658 0.020 . 1 . . . . . 324 GLU H . 53727 1 600 . 1 . 1 92 92 GLU HA H 1 3.868 0.020 . 1 . . . . . 324 GLU HA . 53727 1 601 . 1 . 1 92 92 GLU HB2 H 1 1.903 0.020 . 2 . . . . . 324 GLU HB2 . 53727 1 602 . 1 . 1 92 92 GLU HB3 H 1 2.057 0.020 . 2 . . . . . 324 GLU HB3 . 53727 1 603 . 1 . 1 92 92 GLU C C 13 176.403 0.3 . 1 . . . . . 324 GLU C . 53727 1 604 . 1 . 1 92 92 GLU CA C 13 56.833 0.3 . 1 . . . . . 324 GLU CA . 53727 1 605 . 1 . 1 92 92 GLU CB C 13 27.378 0.3 . 1 . . . . . 324 GLU CB . 53727 1 606 . 1 . 1 92 92 GLU N N 15 122.004 0.3 . 1 . . . . . 324 GLU N . 53727 1 607 . 1 . 1 93 93 LEU H H 1 7.980 0.020 . 1 . . . . . 325 LEU H . 53727 1 608 . 1 . 1 93 93 LEU HA H 1 3.579 0.020 . 1 . . . . . 325 LEU HA . 53727 1 609 . 1 . 1 93 93 LEU HB2 H 1 0.837 0.020 . 2 . . . . . 325 LEU HB2 . 53727 1 610 . 1 . 1 93 93 LEU HB3 H 1 1.230 0.020 . 2 . . . . . 325 LEU HB3 . 53727 1 611 . 1 . 1 93 93 LEU C C 13 177.303 0.3 . 1 . . . . . 325 LEU C . 53727 1 612 . 1 . 1 93 93 LEU CA C 13 55.201 0.3 . 1 . . . . . 325 LEU CA . 53727 1 613 . 1 . 1 93 93 LEU CB C 13 39.657 0.3 . 1 . . . . . 325 LEU CB . 53727 1 614 . 1 . 1 93 93 LEU N N 15 119.161 0.3 . 1 . . . . . 325 LEU N . 53727 1 615 . 1 . 1 94 94 LEU H H 1 8.380 0.020 . 1 . . . . . 326 LEU H . 53727 1 616 . 1 . 1 94 94 LEU HA H 1 3.731 0.020 . 1 . . . . . 326 LEU HA . 53727 1 617 . 1 . 1 94 94 LEU HB2 H 1 1.247 0.020 . 2 . . . . . 326 LEU HB2 . 53727 1 618 . 1 . 1 94 94 LEU HB3 H 1 1.802 0.020 . 2 . . . . . 326 LEU HB3 . 53727 1 619 . 1 . 1 94 94 LEU C C 13 177.059 0.3 . 1 . . . . . 326 LEU C . 53727 1 620 . 1 . 1 94 94 LEU CA C 13 54.490 0.3 . 1 . . . . . 326 LEU CA . 53727 1 621 . 1 . 1 94 94 LEU CB C 13 37.496 0.3 . 1 . . . . . 326 LEU CB . 53727 1 622 . 1 . 1 94 94 LEU N N 15 117.191 0.3 . 1 . . . . . 326 LEU N . 53727 1 623 . 1 . 1 95 95 ALA H H 1 7.477 0.020 . 1 . . . . . 327 ALA H . 53727 1 624 . 1 . 1 95 95 ALA HA H 1 4.189 0.020 . 1 . . . . . 327 ALA HA . 53727 1 625 . 1 . 1 95 95 ALA HB1 H 1 1.481 0.020 . 1 . . . . . 327 ALA HB . 53727 1 626 . 1 . 1 95 95 ALA HB2 H 1 1.481 0.020 . 1 . . . . . 327 ALA HB . 53727 1 627 . 1 . 1 95 95 ALA HB3 H 1 1.481 0.020 . 1 . . . . . 327 ALA HB . 53727 1 628 . 1 . 1 95 95 ALA C C 13 175.504 0.3 . 1 . . . . . 327 ALA C . 53727 1 629 . 1 . 1 95 95 ALA CA C 13 50.972 0.3 . 1 . . . . . 327 ALA CA . 53727 1 630 . 1 . 1 95 95 ALA CB C 13 15.016 0.3 . 1 . . . . . 327 ALA CB . 53727 1 631 . 1 . 1 95 95 ALA N N 15 122.115 0.3 . 1 . . . . . 327 ALA N . 53727 1 632 . 1 . 1 96 96 CYS H H 1 7.531 0.020 . 1 . . . . . 328 CYS H . 53727 1 633 . 1 . 1 96 96 CYS HA H 1 4.392 0.020 . 1 . . . . . 328 CYS HA . 53727 1 634 . 1 . 1 96 96 CYS HB2 H 1 2.895 0.020 . 2 . . . . . 328 CYS HB2 . 53727 1 635 . 1 . 1 96 96 CYS HB3 H 1 3.404 0.020 . 2 . . . . . 328 CYS HB3 . 53727 1 636 . 1 . 1 96 96 CYS C C 13 171.359 0.3 . 1 . . . . . 328 CYS C . 53727 1 637 . 1 . 1 96 96 CYS CA C 13 56.133 0.3 . 1 . . . . . 328 CYS CA . 53727 1 638 . 1 . 1 96 96 CYS CB C 13 25.371 0.3 . 1 . . . . . 328 CYS CB . 53727 1 639 . 1 . 1 96 96 CYS N N 15 113.688 0.3 . 1 . . . . . 328 CYS N . 53727 1 640 . 1 . 1 97 97 ARG H H 1 7.179 0.020 . 1 . . . . . 329 ARG H . 53727 1 641 . 1 . 1 97 97 ARG HA H 1 3.714 0.020 . 1 . . . . . 329 ARG HA . 53727 1 642 . 1 . 1 97 97 ARG HB2 H 1 1.091 0.020 . 2 . . . . . 329 ARG HB2 . 53727 1 643 . 1 . 1 97 97 ARG HB3 H 1 1.447 0.020 . 2 . . . . . 329 ARG HB3 . 53727 1 644 . 1 . 1 97 97 ARG C C 13 173.370 0.3 . 1 . . . . . 329 ARG C . 53727 1 645 . 1 . 1 97 97 ARG CA C 13 54.062 0.3 . 1 . . . . . 329 ARG CA . 53727 1 646 . 1 . 1 97 97 ARG CB C 13 28.469 0.3 . 1 . . . . . 329 ARG CB . 53727 1 647 . 1 . 1 97 97 ARG N N 15 120.584 0.3 . 1 . . . . . 329 ARG N . 53727 1 648 . 1 . 1 98 98 ILE H H 1 8.658 0.020 . 1 . . . . . 330 ILE H . 53727 1 649 . 1 . 1 98 98 ILE HA H 1 4.231 0.020 . 1 . . . . . 330 ILE HA . 53727 1 650 . 1 . 1 98 98 ILE HB H 1 1.701 0.020 . 1 . . . . . 330 ILE HB . 53727 1 651 . 1 . 1 98 98 ILE C C 13 172.807 0.3 . 1 . . . . . 330 ILE C . 53727 1 652 . 1 . 1 98 98 ILE CA C 13 58.226 0.3 . 1 . . . . . 330 ILE CA . 53727 1 653 . 1 . 1 98 98 ILE CB C 13 37.470 0.3 . 1 . . . . . 330 ILE CB . 53727 1 654 . 1 . 1 98 98 ILE N N 15 121.458 0.3 . 1 . . . . . 330 ILE N . 53727 1 655 . 1 . 1 99 99 GLU H H 1 7.979 0.020 . 1 . . . . . 331 GLU H . 53727 1 656 . 1 . 1 99 99 GLU HA H 1 4.222 0.020 . 1 . . . . . 331 GLU HA . 53727 1 657 . 1 . 1 99 99 GLU HB2 H 1 1.804 0.020 . 2 . . . . . 331 GLU HB2 . 53727 1 658 . 1 . 1 99 99 GLU HB3 H 1 2.007 0.020 . 2 . . . . . 331 GLU HB3 . 53727 1 659 . 1 . 1 99 99 GLU C C 13 171.740 0.3 . 1 . . . . . 331 GLU C . 53727 1 660 . 1 . 1 99 99 GLU CA C 13 53.574 0.3 . 1 . . . . . 331 GLU CA . 53727 1 661 . 1 . 1 99 99 GLU CB C 13 29.233 0.3 . 1 . . . . . 331 GLU CB . 53727 1 662 . 1 . 1 99 99 GLU N N 15 122.987 0.3 . 1 . . . . . 331 GLU N . 53727 1 663 . 1 . 1 100 100 GLN H H 1 7.814 0.020 . 1 . . . . . 332 GLN H . 53727 1 664 . 1 . 1 100 100 GLN C C 13 177.075 0.3 . 1 . . . . . 332 GLN C . 53727 1 665 . 1 . 1 100 100 GLN CA C 13 54.030 0.3 . 1 . . . . . 332 GLN CA . 53727 1 666 . 1 . 1 100 100 GLN CB C 13 28.222 0.3 . 1 . . . . . 332 GLN CB . 53727 1 667 . 1 . 1 100 100 GLN N N 15 124.957 0.3 . 1 . . . . . 332 GLN N . 53727 1 stop_ save_