data_27272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27272 _Entry.Title ; Backbone assignment of SGTA C-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-04 _Entry.Accession_date 2017-10-04 _Entry.Last_release_date 2017-10-04 _Entry.Original_release_date 2017-10-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Santiago 'Martinez Lumbreras' . . . . 27272 2 Rivka Isaacson . L. . . 27272 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "King's College London" . 27272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 27272 '15N chemical shifts' 53 27272 '1H chemical shifts' 68 27272 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-08-16 2017-10-04 update BMRB 'update entry citation' 27272 1 . . 2018-06-19 2017-10-04 original author 'original release' 27272 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27275 'SGTA TPR_C-terminal(deltaQ) domains' 27272 BMRB 27276 'SGTA N-terminal domain including linker residues' 27272 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27272 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29996828 _Citation.Full_citation . _Citation.Title ; Structural complexity of the co-chaperone SGTA: a conserved C-terminal region is implicated in dimerization and substrate quality control ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Biol.' _Citation.Journal_name_full 'BMC biology' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1741-7007 _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 76 _Citation.Page_last 76 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Santiago Martinez-Lumbreras S. . . . 27272 1 2 Ewelina Krysztofinska E. M. . . 27272 1 3 Arjun Thapaliya A. . . . 27272 1 4 Alessandro Spilotros A. . . . 27272 1 5 Dijana Matak-Vinkovic D. . . . 27272 1 6 Enrico Salvadori E. . . . 27272 1 7 Peristera Roboti P. . . . 27272 1 8 Yvonne Nyathi Y. . . . 27272 1 9 Janina Muench J. H. . . 27272 1 10 Maxie Roessler M. M. . . 27272 1 11 Dmitri Svergun D. I. . . 27272 1 12 Stephen High S. . . . 27272 1 13 Rivka Isaacson R. L. . . 27272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27272 _Assembly.ID 1 _Assembly.Name SGTA_Cter _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SGTA_Cter 1 $SGTA_Cter A . yes native no no . . . 27272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SGTA_Cter _Entity.Sf_category entity _Entity.Sf_framecode SGTA_Cter _Entity.Entry_ID 27272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SGTA_Cter _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 ; GSTGGVGSFDIAGLLNNPGF MSMASNLMNNPQIQQLMSGM ISGGNNPLGTPGTSPSQNDL ASLIQAGQQFAQQMQQQNPE LIEQLRSQIRSRTPSASNDD QQE ; _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 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 211 GLY . 27272 1 2 212 SER . 27272 1 3 213 THR . 27272 1 4 214 GLY . 27272 1 5 215 GLY . 27272 1 6 216 VAL . 27272 1 7 217 GLY . 27272 1 8 218 SER . 27272 1 9 219 PHE . 27272 1 10 220 ASP . 27272 1 11 221 ILE . 27272 1 12 222 ALA . 27272 1 13 223 GLY . 27272 1 14 224 LEU . 27272 1 15 225 LEU . 27272 1 16 226 ASN . 27272 1 17 227 ASN . 27272 1 18 228 PRO . 27272 1 19 229 GLY . 27272 1 20 230 PHE . 27272 1 21 231 MET . 27272 1 22 232 SER . 27272 1 23 233 MET . 27272 1 24 234 ALA . 27272 1 25 235 SER . 27272 1 26 236 ASN . 27272 1 27 237 LEU . 27272 1 28 238 MET . 27272 1 29 239 ASN . 27272 1 30 240 ASN . 27272 1 31 241 PRO . 27272 1 32 242 GLN . 27272 1 33 243 ILE . 27272 1 34 244 GLN . 27272 1 35 245 GLN . 27272 1 36 246 LEU . 27272 1 37 247 MET . 27272 1 38 248 SER . 27272 1 39 249 GLY . 27272 1 40 250 MET . 27272 1 41 251 ILE . 27272 1 42 252 SER . 27272 1 43 253 GLY . 27272 1 44 254 GLY . 27272 1 45 255 ASN . 27272 1 46 256 ASN . 27272 1 47 257 PRO . 27272 1 48 258 LEU . 27272 1 49 259 GLY . 27272 1 50 260 THR . 27272 1 51 261 PRO . 27272 1 52 262 GLY . 27272 1 53 263 THR . 27272 1 54 264 SER . 27272 1 55 265 PRO . 27272 1 56 266 SER . 27272 1 57 267 GLN . 27272 1 58 268 ASN . 27272 1 59 269 ASP . 27272 1 60 270 LEU . 27272 1 61 271 ALA . 27272 1 62 272 SER . 27272 1 63 273 LEU . 27272 1 64 274 ILE . 27272 1 65 275 GLN . 27272 1 66 276 ALA . 27272 1 67 277 GLY . 27272 1 68 278 GLN . 27272 1 69 279 GLN . 27272 1 70 280 PHE . 27272 1 71 281 ALA . 27272 1 72 282 GLN . 27272 1 73 283 GLN . 27272 1 74 284 MET . 27272 1 75 285 GLN . 27272 1 76 286 GLN . 27272 1 77 287 GLN . 27272 1 78 288 ASN . 27272 1 79 289 PRO . 27272 1 80 290 GLU . 27272 1 81 291 LEU . 27272 1 82 292 ILE . 27272 1 83 293 GLU . 27272 1 84 294 GLN . 27272 1 85 295 LEU . 27272 1 86 296 ARG . 27272 1 87 297 SER . 27272 1 88 298 GLN . 27272 1 89 299 ILE . 27272 1 90 300 ARG . 27272 1 91 301 SER . 27272 1 92 302 ARG . 27272 1 93 303 THR . 27272 1 94 304 PRO . 27272 1 95 305 SER . 27272 1 96 306 ALA . 27272 1 97 307 SER . 27272 1 98 308 ASN . 27272 1 99 309 ASP . 27272 1 100 310 ASP . 27272 1 101 311 GLN . 27272 1 102 312 GLN . 27272 1 103 313 GLU . 27272 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 27272 1 . SER 2 2 27272 1 . THR 3 3 27272 1 . GLY 4 4 27272 1 . GLY 5 5 27272 1 . VAL 6 6 27272 1 . GLY 7 7 27272 1 . SER 8 8 27272 1 . PHE 9 9 27272 1 . ASP 10 10 27272 1 . ILE 11 11 27272 1 . ALA 12 12 27272 1 . GLY 13 13 27272 1 . LEU 14 14 27272 1 . LEU 15 15 27272 1 . ASN 16 16 27272 1 . ASN 17 17 27272 1 . PRO 18 18 27272 1 . GLY 19 19 27272 1 . PHE 20 20 27272 1 . MET 21 21 27272 1 . SER 22 22 27272 1 . MET 23 23 27272 1 . ALA 24 24 27272 1 . SER 25 25 27272 1 . ASN 26 26 27272 1 . LEU 27 27 27272 1 . MET 28 28 27272 1 . ASN 29 29 27272 1 . ASN 30 30 27272 1 . PRO 31 31 27272 1 . GLN 32 32 27272 1 . ILE 33 33 27272 1 . GLN 34 34 27272 1 . GLN 35 35 27272 1 . LEU 36 36 27272 1 . MET 37 37 27272 1 . SER 38 38 27272 1 . GLY 39 39 27272 1 . MET 40 40 27272 1 . ILE 41 41 27272 1 . SER 42 42 27272 1 . GLY 43 43 27272 1 . GLY 44 44 27272 1 . ASN 45 45 27272 1 . ASN 46 46 27272 1 . PRO 47 47 27272 1 . LEU 48 48 27272 1 . GLY 49 49 27272 1 . THR 50 50 27272 1 . PRO 51 51 27272 1 . GLY 52 52 27272 1 . THR 53 53 27272 1 . SER 54 54 27272 1 . PRO 55 55 27272 1 . SER 56 56 27272 1 . GLN 57 57 27272 1 . ASN 58 58 27272 1 . ASP 59 59 27272 1 . LEU 60 60 27272 1 . ALA 61 61 27272 1 . SER 62 62 27272 1 . LEU 63 63 27272 1 . ILE 64 64 27272 1 . GLN 65 65 27272 1 . ALA 66 66 27272 1 . GLY 67 67 27272 1 . GLN 68 68 27272 1 . GLN 69 69 27272 1 . PHE 70 70 27272 1 . ALA 71 71 27272 1 . GLN 72 72 27272 1 . GLN 73 73 27272 1 . MET 74 74 27272 1 . GLN 75 75 27272 1 . GLN 76 76 27272 1 . GLN 77 77 27272 1 . ASN 78 78 27272 1 . PRO 79 79 27272 1 . GLU 80 80 27272 1 . LEU 81 81 27272 1 . ILE 82 82 27272 1 . GLU 83 83 27272 1 . GLN 84 84 27272 1 . LEU 85 85 27272 1 . ARG 86 86 27272 1 . SER 87 87 27272 1 . GLN 88 88 27272 1 . ILE 89 89 27272 1 . ARG 90 90 27272 1 . SER 91 91 27272 1 . ARG 92 92 27272 1 . THR 93 93 27272 1 . PRO 94 94 27272 1 . SER 95 95 27272 1 . ALA 96 96 27272 1 . SER 97 97 27272 1 . ASN 98 98 27272 1 . ASP 99 99 27272 1 . ASP 100 100 27272 1 . GLN 101 101 27272 1 . GLN 102 102 27272 1 . GLU 103 103 27272 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27272 _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 $SGTA_Cter . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27272 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27272 _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 $SGTA_Cter . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28_Txr_6xH_TEV . . . 27272 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Cter_CND _Sample.Sf_category sample _Sample.Sf_framecode Cter_CND _Sample.Entry_ID 27272 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 SGTA_Cter '[U-13C; U-15N; U-2H]' . . 1 $SGTA_Cter . . 300 . . uM . . . . 27272 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27272 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27272 1 4 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 27272 1 5 DDM 'natural abundance' . . . . . . 0.025 . . % . . . . 27272 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 27272 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 130 . mM 27272 1 pH 6.0 . pH 27272 1 pressure 1 . atm 27272 1 temperature 298 . K 27272 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27272 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27272 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27272 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27272 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27272 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27272 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 27272 _Software.ID 3 _Software.Type . _Software.Name CCPN_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27272 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27272 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27272 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27272 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 950 . . . 27272 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27272 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Cter_CND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27272 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $Cter_CND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27272 1 3 '3D HNCACB' no . . . . . . . . . . 1 $Cter_CND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27272 1 4 '3D HNCO' no . . . . . . . . . . 1 $Cter_CND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27272 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $Cter_CND isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27272 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27272 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27272 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27272 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27272 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27272 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27272 1 2 '3D CBCA(CO)NH' . . . 27272 1 3 '3D HNCACB' . . . 27272 1 4 '3D HNCO' . . . 27272 1 5 '3D HN(CA)CO' . . . 27272 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 174.867 0.000 . 1 . . . . . 212 SER C . 27272 1 2 . 1 1 2 2 SER CA C 13 57.986 0.016 . 1 . . . . . 212 SER CA . 27272 1 3 . 1 1 2 2 SER CB C 13 63.788 0.017 . 1 . . . . . 212 SER CB . 27272 1 4 . 1 1 3 3 THR H H 1 8.290 0.004 . 1 . . . . . 213 THR H . 27272 1 5 . 1 1 3 3 THR HG21 H 1 1.191 0.001 . 1 . . . . . 213 THR HG21 . 27272 1 6 . 1 1 3 3 THR HG22 H 1 1.191 0.001 . 1 . . . . . 213 THR HG22 . 27272 1 7 . 1 1 3 3 THR HG23 H 1 1.191 0.001 . 1 . . . . . 213 THR HG23 . 27272 1 8 . 1 1 3 3 THR C C 13 175.072 0.020 . 1 . . . . . 213 THR C . 27272 1 9 . 1 1 3 3 THR CA C 13 61.516 0.023 . 1 . . . . . 213 THR CA . 27272 1 10 . 1 1 3 3 THR CB C 13 69.269 0.042 . 1 . . . . . 213 THR CB . 27272 1 11 . 1 1 3 3 THR CG2 C 13 20.952 0.013 . 1 . . . . . 213 THR CG2 . 27272 1 12 . 1 1 3 3 THR N N 15 115.470 0.028 . 1 . . . . . 213 THR N . 27272 1 13 . 1 1 4 4 GLY H H 1 8.367 0.005 . 1 . . . . . 214 GLY H . 27272 1 14 . 1 1 4 4 GLY C C 13 174.424 0.018 . 1 . . . . . 214 GLY C . 27272 1 15 . 1 1 4 4 GLY CA C 13 44.921 0.020 . 1 . . . . . 214 GLY CA . 27272 1 16 . 1 1 4 4 GLY N N 15 110.869 0.036 . 1 . . . . . 214 GLY N . 27272 1 17 . 1 1 5 5 GLY H H 1 8.209 0.005 . 1 . . . . . 215 GLY H . 27272 1 18 . 1 1 5 5 GLY C C 13 174.354 0.021 . 1 . . . . . 215 GLY C . 27272 1 19 . 1 1 5 5 GLY CA C 13 44.709 0.054 . 1 . . . . . 215 GLY CA . 27272 1 20 . 1 1 5 5 GLY N N 15 108.589 0.009 . 1 . . . . . 215 GLY N . 27272 1 21 . 1 1 6 6 VAL H H 1 8.135 0.003 . 1 . . . . . 216 VAL H . 27272 1 22 . 1 1 6 6 VAL HG11 H 1 0.938 0.000 . 2 . . . . . 216 VAL HG11 . 27272 1 23 . 1 1 6 6 VAL HG12 H 1 0.938 0.000 . 2 . . . . . 216 VAL HG12 . 27272 1 24 . 1 1 6 6 VAL HG13 H 1 0.938 0.000 . 2 . . . . . 216 VAL HG13 . 27272 1 25 . 1 1 6 6 VAL HG21 H 1 0.939 0.001 . 2 . . . . . 216 VAL HG21 . 27272 1 26 . 1 1 6 6 VAL HG22 H 1 0.939 0.001 . 2 . . . . . 216 VAL HG22 . 27272 1 27 . 1 1 6 6 VAL HG23 H 1 0.939 0.001 . 2 . . . . . 216 VAL HG23 . 27272 1 28 . 1 1 6 6 VAL C C 13 176.614 0.011 . 1 . . . . . 216 VAL C . 27272 1 29 . 1 1 6 6 VAL CA C 13 62.210 0.041 . 1 . . . . . 216 VAL CA . 27272 1 30 . 1 1 6 6 VAL CB C 13 31.655 0.012 . 1 . . . . . 216 VAL CB . 27272 1 31 . 1 1 6 6 VAL CG1 C 13 20.593 0.039 . 2 . . . . . 216 VAL CG1 . 27272 1 32 . 1 1 6 6 VAL CG2 C 13 20.050 0.008 . 2 . . . . . 216 VAL CG2 . 27272 1 33 . 1 1 6 6 VAL N N 15 119.181 0.030 . 1 . . . . . 216 VAL N . 27272 1 34 . 1 1 7 7 GLY H H 1 8.432 0.006 . 1 . . . . . 217 GLY H . 27272 1 35 . 1 1 7 7 GLY C C 13 173.900 0.018 . 1 . . . . . 217 GLY C . 27272 1 36 . 1 1 7 7 GLY CA C 13 45.005 0.031 . 1 . . . . . 217 GLY CA . 27272 1 37 . 1 1 7 7 GLY N N 15 111.577 0.018 . 1 . . . . . 217 GLY N . 27272 1 38 . 1 1 8 8 SER H H 1 7.973 0.006 . 1 . . . . . 218 SER H . 27272 1 39 . 1 1 8 8 SER C C 13 173.825 0.010 . 1 . . . . . 218 SER C . 27272 1 40 . 1 1 8 8 SER CA C 13 57.954 0.020 . 1 . . . . . 218 SER CA . 27272 1 41 . 1 1 8 8 SER CB C 13 63.898 0.041 . 1 . . . . . 218 SER CB . 27272 1 42 . 1 1 8 8 SER N N 15 115.024 0.018 . 1 . . . . . 218 SER N . 27272 1 43 . 1 1 9 9 PHE H H 1 8.217 0.016 . 1 . . . . . 219 PHE H . 27272 1 44 . 1 1 9 9 PHE C C 13 174.190 0.015 . 1 . . . . . 219 PHE C . 27272 1 45 . 1 1 9 9 PHE CA C 13 57.351 0.039 . 1 . . . . . 219 PHE CA . 27272 1 46 . 1 1 9 9 PHE CB C 13 39.331 0.051 . 1 . . . . . 219 PHE CB . 27272 1 47 . 1 1 9 9 PHE N N 15 121.844 0.017 . 1 . . . . . 219 PHE N . 27272 1 48 . 1 1 10 10 ASP H H 1 7.980 0.003 . 1 . . . . . 220 ASP H . 27272 1 49 . 1 1 10 10 ASP C C 13 176.108 0.011 . 1 . . . . . 220 ASP C . 27272 1 50 . 1 1 10 10 ASP CA C 13 52.510 0.064 . 1 . . . . . 220 ASP CA . 27272 1 51 . 1 1 10 10 ASP CB C 13 40.499 0.012 . 1 . . . . . 220 ASP CB . 27272 1 52 . 1 1 10 10 ASP N N 15 124.052 0.033 . 1 . . . . . 220 ASP N . 27272 1 53 . 1 1 11 11 ILE H H 1 8.253 0.006 . 1 . . . . . 221 ILE H . 27272 1 54 . 1 1 11 11 ILE C C 13 176.399 0.020 . 1 . . . . . 221 ILE C . 27272 1 55 . 1 1 11 11 ILE CA C 13 62.650 0.082 . 1 . . . . . 221 ILE CA . 27272 1 56 . 1 1 11 11 ILE CB C 13 37.045 0.048 . 1 . . . . . 221 ILE CB . 27272 1 57 . 1 1 11 11 ILE N N 15 123.984 0.062 . 1 . . . . . 221 ILE N . 27272 1 58 . 1 1 12 12 ALA H H 1 8.208 0.007 . 1 . . . . . 222 ALA H . 27272 1 59 . 1 1 12 12 ALA HB1 H 1 1.579 0.007 . 1 . . . . . 222 ALA HB1 . 27272 1 60 . 1 1 12 12 ALA HB2 H 1 1.579 0.007 . 1 . . . . . 222 ALA HB2 . 27272 1 61 . 1 1 12 12 ALA HB3 H 1 1.579 0.007 . 1 . . . . . 222 ALA HB3 . 27272 1 62 . 1 1 12 12 ALA C C 13 179.811 0.014 . 1 . . . . . 222 ALA C . 27272 1 63 . 1 1 12 12 ALA CA C 13 54.631 0.051 . 1 . . . . . 222 ALA CA . 27272 1 64 . 1 1 12 12 ALA CB C 13 17.422 0.141 . 1 . . . . . 222 ALA CB . 27272 1 65 . 1 1 12 12 ALA N N 15 122.498 0.016 . 1 . . . . . 222 ALA N . 27272 1 66 . 1 1 13 13 GLY H H 1 7.909 0.004 . 1 . . . . . 223 GLY H . 27272 1 67 . 1 1 13 13 GLY C C 13 176.373 0.005 . 1 . . . . . 223 GLY C . 27272 1 68 . 1 1 13 13 GLY CA C 13 46.223 0.070 . 1 . . . . . 223 GLY CA . 27272 1 69 . 1 1 13 13 GLY N N 15 104.662 0.024 . 1 . . . . . 223 GLY N . 27272 1 70 . 1 1 14 14 LEU H H 1 7.481 0.011 . 1 . . . . . 224 LEU H . 27272 1 71 . 1 1 14 14 LEU C C 13 177.740 0.008 . 1 . . . . . 224 LEU C . 27272 1 72 . 1 1 14 14 LEU CA C 13 56.880 0.092 . 1 . . . . . 224 LEU CA . 27272 1 73 . 1 1 14 14 LEU CB C 13 40.402 0.053 . 1 . . . . . 224 LEU CB . 27272 1 74 . 1 1 14 14 LEU N N 15 121.337 0.038 . 1 . . . . . 224 LEU N . 27272 1 75 . 1 1 15 15 LEU H H 1 7.467 0.007 . 1 . . . . . 225 LEU H . 27272 1 76 . 1 1 15 15 LEU C C 13 176.927 0.017 . 1 . . . . . 225 LEU C . 27272 1 77 . 1 1 15 15 LEU CA C 13 55.815 0.068 . 1 . . . . . 225 LEU CA . 27272 1 78 . 1 1 15 15 LEU CB C 13 40.449 0.000 . 1 . . . . . 225 LEU CB . 27272 1 79 . 1 1 15 15 LEU N N 15 114.249 0.070 . 1 . . . . . 225 LEU N . 27272 1 80 . 1 1 16 16 ASN H H 1 7.433 0.004 . 1 . . . . . 226 ASN H . 27272 1 81 . 1 1 16 16 ASN C C 13 174.289 0.015 . 1 . . . . . 226 ASN C . 27272 1 82 . 1 1 16 16 ASN CA C 13 52.136 0.047 . 1 . . . . . 226 ASN CA . 27272 1 83 . 1 1 16 16 ASN CB C 13 38.677 0.004 . 1 . . . . . 226 ASN CB . 27272 1 84 . 1 1 16 16 ASN N N 15 113.348 0.067 . 1 . . . . . 226 ASN N . 27272 1 85 . 1 1 17 17 ASN H H 1 7.655 0.007 . 1 . . . . . 227 ASN H . 27272 1 86 . 1 1 17 17 ASN C C 13 173.755 0.000 . 1 . . . . . 227 ASN C . 27272 1 87 . 1 1 17 17 ASN CA C 13 51.084 0.035 . 1 . . . . . 227 ASN CA . 27272 1 88 . 1 1 17 17 ASN CB C 13 39.274 0.000 . 1 . . . . . 227 ASN CB . 27272 1 89 . 1 1 17 17 ASN N N 15 121.322 0.058 . 1 . . . . . 227 ASN N . 27272 1 90 . 1 1 18 18 PRO C C 13 179.168 0.011 . 1 . . . . . 228 PRO C . 27272 1 91 . 1 1 18 18 PRO CA C 13 64.625 0.135 . 1 . . . . . 228 PRO CA . 27272 1 92 . 1 1 18 18 PRO CB C 13 31.068 0.000 . 1 . . . . . 228 PRO CB . 27272 1 93 . 1 1 19 19 GLY H H 1 8.349 0.005 . 1 . . . . . 229 GLY H . 27272 1 94 . 1 1 19 19 GLY C C 13 176.175 0.007 . 1 . . . . . 229 GLY C . 27272 1 95 . 1 1 19 19 GLY CA C 13 46.558 0.086 . 1 . . . . . 229 GLY CA . 27272 1 96 . 1 1 19 19 GLY N N 15 107.574 0.037 . 1 . . . . . 229 GLY N . 27272 1 97 . 1 1 20 20 PHE H H 1 8.092 0.011 . 1 . . . . . 230 PHE H . 27272 1 98 . 1 1 20 20 PHE C C 13 176.966 0.012 . 1 . . . . . 230 PHE C . 27272 1 99 . 1 1 20 20 PHE CA C 13 60.980 0.031 . 1 . . . . . 230 PHE CA . 27272 1 100 . 1 1 20 20 PHE CB C 13 38.397 0.195 . 1 . . . . . 230 PHE CB . 27272 1 101 . 1 1 20 20 PHE N N 15 122.916 0.050 . 1 . . . . . 230 PHE N . 27272 1 102 . 1 1 21 21 MET H H 1 8.377 0.005 . 1 . . . . . 231 MET H . 27272 1 103 . 1 1 21 21 MET C C 13 179.419 0.021 . 1 . . . . . 231 MET C . 27272 1 104 . 1 1 21 21 MET CA C 13 57.356 0.039 . 1 . . . . . 231 MET CA . 27272 1 105 . 1 1 21 21 MET CB C 13 30.661 0.024 . 1 . . . . . 231 MET CB . 27272 1 106 . 1 1 21 21 MET N N 15 116.666 0.088 . 1 . . . . . 231 MET N . 27272 1 107 . 1 1 22 22 SER H H 1 8.216 0.003 . 1 . . . . . 232 SER H . 27272 1 108 . 1 1 22 22 SER CA C 13 61.042 0.058 . 1 . . . . . 232 SER CA . 27272 1 109 . 1 1 22 22 SER CB C 13 62.292 0.000 . 1 . . . . . 232 SER CB . 27272 1 110 . 1 1 22 22 SER N N 15 115.260 0.035 . 1 . . . . . 232 SER N . 27272 1 111 . 1 1 37 37 MET C C 13 177.996 0.000 . 1 . . . . . 247 MET C . 27272 1 112 . 1 1 37 37 MET CA C 13 57.265 0.000 . 1 . . . . . 247 MET CA . 27272 1 113 . 1 1 38 38 SER H H 1 8.105 0.004 . 1 . . . . . 248 SER H . 27272 1 114 . 1 1 38 38 SER C C 13 176.836 0.000 . 1 . . . . . 248 SER C . 27272 1 115 . 1 1 38 38 SER CA C 13 60.810 0.066 . 1 . . . . . 248 SER CA . 27272 1 116 . 1 1 38 38 SER CB C 13 62.791 0.000 . 1 . . . . . 248 SER CB . 27272 1 117 . 1 1 38 38 SER N N 15 113.613 0.031 . 1 . . . . . 248 SER N . 27272 1 118 . 1 1 39 39 GLY H H 1 8.038 0.006 . 1 . . . . . 249 GLY H . 27272 1 119 . 1 1 39 39 GLY C C 13 175.308 0.016 . 1 . . . . . 249 GLY C . 27272 1 120 . 1 1 39 39 GLY CA C 13 45.970 0.044 . 1 . . . . . 249 GLY CA . 27272 1 121 . 1 1 39 39 GLY N N 15 108.497 0.022 . 1 . . . . . 249 GLY N . 27272 1 122 . 1 1 40 40 MET H H 1 7.792 0.004 . 1 . . . . . 250 MET H . 27272 1 123 . 1 1 40 40 MET C C 13 176.743 0.009 . 1 . . . . . 250 MET C . 27272 1 124 . 1 1 40 40 MET CA C 13 56.885 0.030 . 1 . . . . . 250 MET CA . 27272 1 125 . 1 1 40 40 MET CB C 13 32.777 0.052 . 1 . . . . . 250 MET CB . 27272 1 126 . 1 1 40 40 MET N N 15 118.777 0.012 . 1 . . . . . 250 MET N . 27272 1 127 . 1 1 41 41 ILE H H 1 7.706 0.006 . 1 . . . . . 251 ILE H . 27272 1 128 . 1 1 41 41 ILE C C 13 176.391 0.009 . 1 . . . . . 251 ILE C . 27272 1 129 . 1 1 41 41 ILE CA C 13 61.377 0.089 . 1 . . . . . 251 ILE CA . 27272 1 130 . 1 1 41 41 ILE CB C 13 37.600 0.003 . 1 . . . . . 251 ILE CB . 27272 1 131 . 1 1 41 41 ILE N N 15 115.531 0.045 . 1 . . . . . 251 ILE N . 27272 1 132 . 1 1 42 42 SER H H 1 8.014 0.009 . 1 . . . . . 252 SER H . 27272 1 133 . 1 1 42 42 SER C C 13 175.375 0.043 . 1 . . . . . 252 SER C . 27272 1 134 . 1 1 42 42 SER CA C 13 58.547 0.039 . 1 . . . . . 252 SER CA . 27272 1 135 . 1 1 42 42 SER CB C 13 63.873 0.042 . 1 . . . . . 252 SER CB . 27272 1 136 . 1 1 42 42 SER N N 15 116.134 0.080 . 1 . . . . . 252 SER N . 27272 1 137 . 1 1 43 43 GLY H H 1 8.164 0.007 . 1 . . . . . 253 GLY H . 27272 1 138 . 1 1 43 43 GLY C C 13 174.749 0.009 . 1 . . . . . 253 GLY C . 27272 1 139 . 1 1 43 43 GLY CA C 13 45.212 0.020 . 1 . . . . . 253 GLY CA . 27272 1 140 . 1 1 43 43 GLY N N 15 110.134 0.022 . 1 . . . . . 253 GLY N . 27272 1 141 . 1 1 44 44 GLY H H 1 8.192 0.004 . 1 . . . . . 254 GLY H . 27272 1 142 . 1 1 44 44 GLY C C 13 173.826 0.009 . 1 . . . . . 254 GLY C . 27272 1 143 . 1 1 44 44 GLY CA C 13 45.051 0.039 . 1 . . . . . 254 GLY CA . 27272 1 144 . 1 1 44 44 GLY N N 15 108.104 0.050 . 1 . . . . . 254 GLY N . 27272 1 145 . 1 1 45 45 ASN H H 1 8.181 0.007 . 1 . . . . . 255 ASN H . 27272 1 146 . 1 1 45 45 ASN C C 13 174.407 0.014 . 1 . . . . . 255 ASN C . 27272 1 147 . 1 1 45 45 ASN CA C 13 52.824 0.033 . 1 . . . . . 255 ASN CA . 27272 1 148 . 1 1 45 45 ASN CB C 13 38.599 0.010 . 1 . . . . . 255 ASN CB . 27272 1 149 . 1 1 45 45 ASN N N 15 117.992 0.012 . 1 . . . . . 255 ASN N . 27272 1 150 . 1 1 46 46 ASN H H 1 8.306 0.011 . 1 . . . . . 256 ASN H . 27272 1 151 . 1 1 46 46 ASN C C 13 173.748 0.000 . 1 . . . . . 256 ASN C . 27272 1 152 . 1 1 46 46 ASN CA C 13 51.017 0.007 . 1 . . . . . 256 ASN CA . 27272 1 153 . 1 1 46 46 ASN CB C 13 38.316 0.000 . 1 . . . . . 256 ASN CB . 27272 1 154 . 1 1 46 46 ASN N N 15 119.224 0.091 . 1 . . . . . 256 ASN N . 27272 1 155 . 1 1 47 47 PRO C C 13 176.970 0.022 . 1 . . . . . 257 PRO C . 27272 1 156 . 1 1 47 47 PRO CA C 13 63.325 0.000 . 1 . . . . . 257 PRO CA . 27272 1 157 . 1 1 47 47 PRO CB C 13 31.152 0.000 . 1 . . . . . 257 PRO CB . 27272 1 158 . 1 1 48 48 LEU H H 1 8.156 0.005 . 1 . . . . . 258 LEU H . 27272 1 159 . 1 1 48 48 LEU C C 13 177.698 0.016 . 1 . . . . . 258 LEU C . 27272 1 160 . 1 1 48 48 LEU CA C 13 54.603 0.021 . 1 . . . . . 258 LEU CA . 27272 1 161 . 1 1 48 48 LEU CB C 13 40.914 0.015 . 1 . . . . . 258 LEU CB . 27272 1 162 . 1 1 48 48 LEU N N 15 119.308 0.025 . 1 . . . . . 258 LEU N . 27272 1 163 . 1 1 49 49 GLY H H 1 7.984 0.005 . 1 . . . . . 259 GLY H . 27272 1 164 . 1 1 49 49 GLY C C 13 173.816 0.010 . 1 . . . . . 259 GLY C . 27272 1 165 . 1 1 49 49 GLY CA C 13 44.702 0.022 . 1 . . . . . 259 GLY CA . 27272 1 166 . 1 1 49 49 GLY N N 15 108.097 0.022 . 1 . . . . . 259 GLY N . 27272 1 167 . 1 1 50 50 THR H H 1 7.931 0.004 . 1 . . . . . 260 THR H . 27272 1 168 . 1 1 50 50 THR C C 13 172.970 0.000 . 1 . . . . . 260 THR C . 27272 1 169 . 1 1 50 50 THR CA C 13 59.356 0.000 . 1 . . . . . 260 THR CA . 27272 1 170 . 1 1 50 50 THR CB C 13 69.230 0.000 . 1 . . . . . 260 THR CB . 27272 1 171 . 1 1 50 50 THR N N 15 115.815 0.005 . 1 . . . . . 260 THR N . 27272 1 172 . 1 1 51 51 PRO C C 13 177.488 0.000 . 1 . . . . . 261 PRO C . 27272 1 173 . 1 1 51 51 PRO CA C 13 63.309 0.010 . 1 . . . . . 261 PRO CA . 27272 1 174 . 1 1 51 51 PRO CB C 13 31.120 0.009 . 1 . . . . . 261 PRO CB . 27272 1 175 . 1 1 52 52 GLY H H 1 8.456 0.005 . 1 . . . . . 262 GLY H . 27272 1 176 . 1 1 52 52 GLY C C 13 174.343 0.031 . 1 . . . . . 262 GLY C . 27272 1 177 . 1 1 52 52 GLY CA C 13 44.843 0.066 . 1 . . . . . 262 GLY CA . 27272 1 178 . 1 1 52 52 GLY N N 15 109.263 0.013 . 1 . . . . . 262 GLY N . 27272 1 179 . 1 1 53 53 THR H H 1 7.897 0.004 . 1 . . . . . 263 THR H . 27272 1 180 . 1 1 53 53 THR C C 13 174.336 0.024 . 1 . . . . . 263 THR C . 27272 1 181 . 1 1 53 53 THR CA C 13 61.131 0.040 . 1 . . . . . 263 THR CA . 27272 1 182 . 1 1 53 53 THR CB C 13 69.672 0.043 . 1 . . . . . 263 THR CB . 27272 1 183 . 1 1 53 53 THR N N 15 112.585 0.008 . 1 . . . . . 263 THR N . 27272 1 184 . 1 1 54 54 SER H H 1 8.278 0.004 . 1 . . . . . 264 SER H . 27272 1 185 . 1 1 54 54 SER C C 13 172.747 0.000 . 1 . . . . . 264 SER C . 27272 1 186 . 1 1 54 54 SER CA C 13 56.211 0.000 . 1 . . . . . 264 SER CA . 27272 1 187 . 1 1 54 54 SER CB C 13 63.311 0.000 . 1 . . . . . 264 SER CB . 27272 1 188 . 1 1 54 54 SER N N 15 118.821 0.028 . 1 . . . . . 264 SER N . 27272 1 189 . 1 1 55 55 PRO C C 13 176.844 0.013 . 1 . . . . . 265 PRO C . 27272 1 190 . 1 1 55 55 PRO CA C 13 62.814 0.085 . 1 . . . . . 265 PRO CA . 27272 1 191 . 1 1 55 55 PRO CB C 13 31.140 0.022 . 1 . . . . . 265 PRO CB . 27272 1 192 . 1 1 56 56 SER H H 1 8.448 0.004 . 1 . . . . . 266 SER H . 27272 1 193 . 1 1 56 56 SER C C 13 174.832 0.027 . 1 . . . . . 266 SER C . 27272 1 194 . 1 1 56 56 SER CA C 13 57.991 0.014 . 1 . . . . . 266 SER CA . 27272 1 195 . 1 1 56 56 SER CB C 13 64.032 0.069 . 1 . . . . . 266 SER CB . 27272 1 196 . 1 1 56 56 SER N N 15 115.673 0.034 . 1 . . . . . 266 SER N . 27272 1 197 . 1 1 57 57 GLN H H 1 8.385 0.007 . 1 . . . . . 267 GLN H . 27272 1 198 . 1 1 57 57 GLN C C 13 176.177 0.017 . 1 . . . . . 267 GLN C . 27272 1 199 . 1 1 57 57 GLN CA C 13 56.356 0.007 . 1 . . . . . 267 GLN CA . 27272 1 200 . 1 1 57 57 GLN CB C 13 28.154 0.080 . 1 . . . . . 267 GLN CB . 27272 1 201 . 1 1 57 57 GLN N N 15 121.378 0.036 . 1 . . . . . 267 GLN N . 27272 1 202 . 1 1 58 58 ASN H H 1 8.292 0.005 . 1 . . . . . 268 ASN H . 27272 1 203 . 1 1 58 58 ASN C C 13 175.464 0.008 . 1 . . . . . 268 ASN C . 27272 1 204 . 1 1 58 58 ASN CA C 13 53.305 0.059 . 1 . . . . . 268 ASN CA . 27272 1 205 . 1 1 58 58 ASN CB C 13 38.154 0.034 . 1 . . . . . 268 ASN CB . 27272 1 206 . 1 1 58 58 ASN N N 15 118.744 0.018 . 1 . . . . . 268 ASN N . 27272 1 207 . 1 1 59 59 ASP H H 1 8.177 0.007 . 1 . . . . . 269 ASP H . 27272 1 208 . 1 1 59 59 ASP C C 13 177.434 0.000 . 1 . . . . . 269 ASP C . 27272 1 209 . 1 1 59 59 ASP CA C 13 55.339 0.000 . 1 . . . . . 269 ASP CA . 27272 1 210 . 1 1 59 59 ASP CB C 13 40.490 0.000 . 1 . . . . . 269 ASP CB . 27272 1 211 . 1 1 59 59 ASP N N 15 120.720 0.062 . 1 . . . . . 269 ASP N . 27272 1 212 . 1 1 66 66 ALA C C 13 181.111 0.000 . 1 . . . . . 276 ALA C . 27272 1 213 . 1 1 67 67 GLY H H 1 8.651 0.003 . 1 . . . . . 277 GLY H . 27272 1 214 . 1 1 67 67 GLY C C 13 174.698 0.043 . 1 . . . . . 277 GLY C . 27272 1 215 . 1 1 67 67 GLY CA C 13 47.209 0.110 . 1 . . . . . 277 GLY CA . 27272 1 216 . 1 1 67 67 GLY N N 15 106.773 0.021 . 1 . . . . . 277 GLY N . 27272 1 217 . 1 1 68 68 GLN H H 1 8.660 0.003 . 1 . . . . . 278 GLN H . 27272 1 218 . 1 1 68 68 GLN C C 13 178.827 0.000 . 1 . . . . . 278 GLN C . 27272 1 219 . 1 1 68 68 GLN CA C 13 59.073 0.000 . 1 . . . . . 278 GLN CA . 27272 1 220 . 1 1 68 68 GLN N N 15 121.512 0.021 . 1 . . . . . 278 GLN N . 27272 1 221 . 1 1 89 89 ILE C C 13 176.736 0.000 . 1 . . . . . 299 ILE C . 27272 1 222 . 1 1 90 90 ARG H H 1 7.917 0.003 . 1 . . . . . 300 ARG H . 27272 1 223 . 1 1 90 90 ARG C C 13 176.902 0.007 . 1 . . . . . 300 ARG C . 27272 1 224 . 1 1 90 90 ARG CA C 13 56.420 0.087 . 1 . . . . . 300 ARG CA . 27272 1 225 . 1 1 90 90 ARG CB C 13 29.758 0.030 . 1 . . . . . 300 ARG CB . 27272 1 226 . 1 1 90 90 ARG N N 15 121.414 0.044 . 1 . . . . . 300 ARG N . 27272 1 227 . 1 1 91 91 SER H H 1 8.087 0.006 . 1 . . . . . 301 SER H . 27272 1 228 . 1 1 91 91 SER C C 13 174.545 0.012 . 1 . . . . . 301 SER C . 27272 1 229 . 1 1 91 91 SER CA C 13 58.685 0.024 . 1 . . . . . 301 SER CA . 27272 1 230 . 1 1 91 91 SER CB C 13 63.431 0.011 . 1 . . . . . 301 SER CB . 27272 1 231 . 1 1 91 91 SER N N 15 115.450 0.030 . 1 . . . . . 301 SER N . 27272 1 232 . 1 1 92 92 ARG H H 1 8.043 0.006 . 1 . . . . . 302 ARG H . 27272 1 233 . 1 1 92 92 ARG C C 13 176.003 0.015 . 1 . . . . . 302 ARG C . 27272 1 234 . 1 1 92 92 ARG CA C 13 55.289 0.056 . 1 . . . . . 302 ARG CA . 27272 1 235 . 1 1 92 92 ARG CB C 13 29.914 0.029 . 1 . . . . . 302 ARG CB . 27272 1 236 . 1 1 92 92 ARG N N 15 121.745 0.038 . 1 . . . . . 302 ARG N . 27272 1 237 . 1 1 93 93 THR H H 1 8.022 0.005 . 1 . . . . . 303 THR H . 27272 1 238 . 1 1 93 93 THR C C 13 172.792 0.000 . 1 . . . . . 303 THR C . 27272 1 239 . 1 1 93 93 THR CA C 13 59.654 0.000 . 1 . . . . . 303 THR CA . 27272 1 240 . 1 1 93 93 THR CB C 13 69.230 0.000 . 1 . . . . . 303 THR CB . 27272 1 241 . 1 1 93 93 THR N N 15 117.395 0.024 . 1 . . . . . 303 THR N . 27272 1 242 . 1 1 94 94 PRO C C 13 176.942 0.013 . 1 . . . . . 304 PRO C . 27272 1 243 . 1 1 94 94 PRO CA C 13 62.754 0.000 . 1 . . . . . 304 PRO CA . 27272 1 244 . 1 1 94 94 PRO CB C 13 31.214 0.097 . 1 . . . . . 304 PRO CB . 27272 1 245 . 1 1 95 95 SER H H 1 8.337 0.005 . 1 . . . . . 305 SER H . 27272 1 246 . 1 1 95 95 SER C C 13 174.274 0.017 . 1 . . . . . 305 SER C . 27272 1 247 . 1 1 95 95 SER CA C 13 57.930 0.016 . 1 . . . . . 305 SER CA . 27272 1 248 . 1 1 95 95 SER CB C 13 63.714 0.074 . 1 . . . . . 305 SER CB . 27272 1 249 . 1 1 95 95 SER N N 15 116.046 0.024 . 1 . . . . . 305 SER N . 27272 1 250 . 1 1 96 96 ALA H H 1 8.324 0.005 . 1 . . . . . 306 ALA H . 27272 1 251 . 1 1 96 96 ALA HB1 H 1 1.392 0.002 . 1 . . . . . 306 ALA HB1 . 27272 1 252 . 1 1 96 96 ALA HB2 H 1 1.392 0.002 . 1 . . . . . 306 ALA HB2 . 27272 1 253 . 1 1 96 96 ALA HB3 H 1 1.392 0.002 . 1 . . . . . 306 ALA HB3 . 27272 1 254 . 1 1 96 96 ALA C C 13 177.673 0.004 . 1 . . . . . 306 ALA C . 27272 1 255 . 1 1 96 96 ALA CA C 13 52.178 0.026 . 1 . . . . . 306 ALA CA . 27272 1 256 . 1 1 96 96 ALA CB C 13 18.770 0.153 . 1 . . . . . 306 ALA CB . 27272 1 257 . 1 1 96 96 ALA N N 15 125.969 0.015 . 1 . . . . . 306 ALA N . 27272 1 258 . 1 1 97 97 SER H H 1 8.229 0.004 . 1 . . . . . 307 SER H . 27272 1 259 . 1 1 97 97 SER C C 13 174.310 0.020 . 1 . . . . . 307 SER C . 27272 1 260 . 1 1 97 97 SER CA C 13 57.862 0.045 . 1 . . . . . 307 SER CA . 27272 1 261 . 1 1 97 97 SER CB C 13 63.678 0.016 . 1 . . . . . 307 SER CB . 27272 1 262 . 1 1 97 97 SER N N 15 114.650 0.017 . 1 . . . . . 307 SER N . 27272 1 263 . 1 1 98 98 ASN H H 1 8.386 0.004 . 1 . . . . . 308 ASN H . 27272 1 264 . 1 1 98 98 ASN C C 13 174.971 0.006 . 1 . . . . . 308 ASN C . 27272 1 265 . 1 1 98 98 ASN CA C 13 53.049 0.027 . 1 . . . . . 308 ASN CA . 27272 1 266 . 1 1 98 98 ASN CB C 13 38.486 0.043 . 1 . . . . . 308 ASN CB . 27272 1 267 . 1 1 98 98 ASN N N 15 120.442 0.018 . 1 . . . . . 308 ASN N . 27272 1 268 . 1 1 99 99 ASP H H 1 8.227 0.004 . 1 . . . . . 309 ASP H . 27272 1 269 . 1 1 99 99 ASP C C 13 175.939 0.005 . 1 . . . . . 309 ASP C . 27272 1 270 . 1 1 99 99 ASP CA C 13 54.281 0.059 . 1 . . . . . 309 ASP CA . 27272 1 271 . 1 1 99 99 ASP CB C 13 40.490 0.012 . 1 . . . . . 309 ASP CB . 27272 1 272 . 1 1 99 99 ASP N N 15 120.274 0.020 . 1 . . . . . 309 ASP N . 27272 1 273 . 1 1 100 100 ASP H H 1 8.184 0.005 . 1 . . . . . 310 ASP H . 27272 1 274 . 1 1 100 100 ASP C C 13 176.165 0.022 . 1 . . . . . 310 ASP C . 27272 1 275 . 1 1 100 100 ASP CA C 13 54.135 0.027 . 1 . . . . . 310 ASP CA . 27272 1 276 . 1 1 100 100 ASP CB C 13 40.417 0.008 . 1 . . . . . 310 ASP CB . 27272 1 277 . 1 1 100 100 ASP N N 15 119.963 0.004 . 1 . . . . . 310 ASP N . 27272 1 278 . 1 1 101 101 GLN H H 1 8.159 0.004 . 1 . . . . . 311 GLN H . 27272 1 279 . 1 1 101 101 GLN C C 13 175.734 0.015 . 1 . . . . . 311 GLN C . 27272 1 280 . 1 1 101 101 GLN CA C 13 55.278 0.071 . 1 . . . . . 311 GLN CA . 27272 1 281 . 1 1 101 101 GLN CB C 13 28.447 0.065 . 1 . . . . . 311 GLN CB . 27272 1 282 . 1 1 101 101 GLN CG C 13 33.211 0.000 . 1 . . . . . 311 GLN CG . 27272 1 283 . 1 1 101 101 GLN N N 15 119.727 0.023 . 1 . . . . . 311 GLN N . 27272 1 284 . 1 1 102 102 GLN H H 1 8.278 0.005 . 1 . . . . . 312 GLN H . 27272 1 285 . 1 1 102 102 GLN C C 13 175.092 0.009 . 1 . . . . . 312 GLN C . 27272 1 286 . 1 1 102 102 GLN CA C 13 55.321 0.051 . 1 . . . . . 312 GLN CA . 27272 1 287 . 1 1 102 102 GLN CB C 13 28.804 0.058 . 1 . . . . . 312 GLN CB . 27272 1 288 . 1 1 102 102 GLN CG C 13 33.201 0.000 . 1 . . . . . 312 GLN CG . 27272 1 289 . 1 1 102 102 GLN N N 15 121.713 0.025 . 1 . . . . . 312 GLN N . 27272 1 290 . 1 1 103 103 GLU H H 1 8.036 0.005 . 1 . . . . . 313 GLU H . 27272 1 291 . 1 1 103 103 GLU C C 13 181.080 0.000 . 1 . . . . . 313 GLU C . 27272 1 292 . 1 1 103 103 GLU CA C 13 57.593 0.063 . 1 . . . . . 313 GLU CA . 27272 1 293 . 1 1 103 103 GLU CB C 13 29.948 0.000 . 1 . . . . . 313 GLU CB . 27272 1 294 . 1 1 103 103 GLU N N 15 127.357 0.050 . 1 . . . . . 313 GLU N . 27272 1 stop_ save_