data_27671 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27671 _Entry.Title ; Amide chemical shifts of human HuR RRM3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-31 _Entry.Accession_date 2018-10-31 _Entry.Last_release_date 2018-10-31 _Entry.Original_release_date 2018-10-31 _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 Marta Pabis . . . . 27671 2 Grzegorz Popowicz . . . . 27671 3 Andreas Schlundt . . . . 27671 4 Michael Sattler . . . . 27671 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technical University Munich, Chair for Biomolecular NMR Spectroscopy' . 27671 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27671 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 70 27671 '1H chemical shifts' 69 27671 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 . . 2019-02-15 2018-10-30 update BMRB 'update entry citation' 27671 1 . . 2018-11-14 2018-10-30 original author 'original release' 27671 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6G2K RRM+U6 27671 PDB 6GD1 RRM3-Trx 27671 PDB 6GD2 RRM3+AU15 27671 PDB 6GD3 RRM3+AU6tnf 27671 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27671 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30418581 _Citation.Full_citation . _Citation.Title ; HuR biological function involves RRM3-mediated dimerization and RNA binding by all three RRMs. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 47 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 1011 _Citation.Page_last 1029 _Citation.Year 2019 _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 Marta Pabis . . . . 27671 1 2 Grzegorz Popowicz . . . . 27671 1 3 Ralf Stehle . . . . 27671 1 4 David Fernandez-Ramos . . . . 27671 1 5 Sam Asami . . . . 27671 1 6 Lisa Warner . . . . 27671 1 7 Sofia Garcia-Maurino . . . . 27671 1 8 Andreas Schlundt . . . . 27671 1 9 Maria Martinez-Chantar . . . . 27671 1 10 Irene Diaz-Moreno . . . . 27671 1 11 Michael Sattler . . . . 27671 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Human antigen R protein' 27671 1 'Integrated structural biology' 27671 1 'Multi-domain RNA binding protein' 27671 1 'mRNA stability' 27671 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27671 _Assembly.ID 1 _Assembly.Name 'HuR RRM3' _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 9691.17 _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 'HuR RRM3' 1 $HuR_RRM3 A . yes native no no . . . 27671 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6G2K . . X-ray 2.01 'RRM3 with U6 RNA' . 27671 1 yes PDB 6GD1 . . X-ray 2.01 'Trx-tagged RRM3' . 27671 1 yes PDB 6GD2 . . X-ray 1.90 'RRM3 with AU15 RNA' . 27671 1 yes PDB 6GD3 . . X-ray 1.35 'RRM3 with AU6tnf RNA' . 27671 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HuR_RRM3 _Entity.Sf_category entity _Entity.Sf_framecode HuR_RRM3 _Entity.Entry_ID 27671 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HuR_RRM3 _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 ; GAMGWCIFIYNLGQDADEGI LWQMFGPFGAVTNVKVIRDF NTNKCKGFGFVTMTNYEEAA MAIASLNGYRLGDKILQVSF KTNKSHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G243-K326 _Entity.Polymer_author_seq_details 'GAM is from cloning' _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9691.17 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'mRNA binding' 27671 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 1 240 GLY . 27671 1 2 241 ALA . 27671 1 3 242 MET . 27671 1 4 243 GLY . 27671 1 5 244 TRP . 27671 1 6 245 CYS . 27671 1 7 246 ILE . 27671 1 8 247 PHE . 27671 1 9 248 ILE . 27671 1 10 249 TYR . 27671 1 11 250 ASN . 27671 1 12 251 LEU . 27671 1 13 252 GLY . 27671 1 14 253 GLN . 27671 1 15 254 ASP . 27671 1 16 255 ALA . 27671 1 17 256 ASP . 27671 1 18 257 GLU . 27671 1 19 258 GLY . 27671 1 20 259 ILE . 27671 1 21 260 LEU . 27671 1 22 261 TRP . 27671 1 23 262 GLN . 27671 1 24 263 MET . 27671 1 25 264 PHE . 27671 1 26 265 GLY . 27671 1 27 266 PRO . 27671 1 28 267 PHE . 27671 1 29 268 GLY . 27671 1 30 269 ALA . 27671 1 31 270 VAL . 27671 1 32 271 THR . 27671 1 33 272 ASN . 27671 1 34 273 VAL . 27671 1 35 274 LYS . 27671 1 36 275 VAL . 27671 1 37 276 ILE . 27671 1 38 277 ARG . 27671 1 39 278 ASP . 27671 1 40 279 PHE . 27671 1 41 280 ASN . 27671 1 42 281 THR . 27671 1 43 282 ASN . 27671 1 44 283 LYS . 27671 1 45 284 CYS . 27671 1 46 285 LYS . 27671 1 47 286 GLY . 27671 1 48 287 PHE . 27671 1 49 288 GLY . 27671 1 50 289 PHE . 27671 1 51 290 VAL . 27671 1 52 291 THR . 27671 1 53 292 MET . 27671 1 54 293 THR . 27671 1 55 294 ASN . 27671 1 56 295 TYR . 27671 1 57 296 GLU . 27671 1 58 297 GLU . 27671 1 59 298 ALA . 27671 1 60 299 ALA . 27671 1 61 300 MET . 27671 1 62 301 ALA . 27671 1 63 302 ILE . 27671 1 64 303 ALA . 27671 1 65 304 SER . 27671 1 66 305 LEU . 27671 1 67 306 ASN . 27671 1 68 307 GLY . 27671 1 69 308 TYR . 27671 1 70 309 ARG . 27671 1 71 310 LEU . 27671 1 72 311 GLY . 27671 1 73 312 ASP . 27671 1 74 313 LYS . 27671 1 75 314 ILE . 27671 1 76 315 LEU . 27671 1 77 316 GLN . 27671 1 78 317 VAL . 27671 1 79 318 SER . 27671 1 80 319 PHE . 27671 1 81 320 LYS . 27671 1 82 321 THR . 27671 1 83 322 ASN . 27671 1 84 323 LYS . 27671 1 85 324 SER . 27671 1 86 325 HIS . 27671 1 87 326 LYS . 27671 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 27671 1 . ALA 2 2 27671 1 . MET 3 3 27671 1 . GLY 4 4 27671 1 . TRP 5 5 27671 1 . CYS 6 6 27671 1 . ILE 7 7 27671 1 . PHE 8 8 27671 1 . ILE 9 9 27671 1 . TYR 10 10 27671 1 . ASN 11 11 27671 1 . LEU 12 12 27671 1 . GLY 13 13 27671 1 . GLN 14 14 27671 1 . ASP 15 15 27671 1 . ALA 16 16 27671 1 . ASP 17 17 27671 1 . GLU 18 18 27671 1 . GLY 19 19 27671 1 . ILE 20 20 27671 1 . LEU 21 21 27671 1 . TRP 22 22 27671 1 . GLN 23 23 27671 1 . MET 24 24 27671 1 . PHE 25 25 27671 1 . GLY 26 26 27671 1 . PRO 27 27 27671 1 . PHE 28 28 27671 1 . GLY 29 29 27671 1 . ALA 30 30 27671 1 . VAL 31 31 27671 1 . THR 32 32 27671 1 . ASN 33 33 27671 1 . VAL 34 34 27671 1 . LYS 35 35 27671 1 . VAL 36 36 27671 1 . ILE 37 37 27671 1 . ARG 38 38 27671 1 . ASP 39 39 27671 1 . PHE 40 40 27671 1 . ASN 41 41 27671 1 . THR 42 42 27671 1 . ASN 43 43 27671 1 . LYS 44 44 27671 1 . CYS 45 45 27671 1 . LYS 46 46 27671 1 . GLY 47 47 27671 1 . PHE 48 48 27671 1 . GLY 49 49 27671 1 . PHE 50 50 27671 1 . VAL 51 51 27671 1 . THR 52 52 27671 1 . MET 53 53 27671 1 . THR 54 54 27671 1 . ASN 55 55 27671 1 . TYR 56 56 27671 1 . GLU 57 57 27671 1 . GLU 58 58 27671 1 . ALA 59 59 27671 1 . ALA 60 60 27671 1 . MET 61 61 27671 1 . ALA 62 62 27671 1 . ILE 63 63 27671 1 . ALA 64 64 27671 1 . SER 65 65 27671 1 . LEU 66 66 27671 1 . ASN 67 67 27671 1 . GLY 68 68 27671 1 . TYR 69 69 27671 1 . ARG 70 70 27671 1 . LEU 71 71 27671 1 . GLY 72 72 27671 1 . ASP 73 73 27671 1 . LYS 74 74 27671 1 . ILE 75 75 27671 1 . LEU 76 76 27671 1 . GLN 77 77 27671 1 . VAL 78 78 27671 1 . SER 79 79 27671 1 . PHE 80 80 27671 1 . LYS 81 81 27671 1 . THR 82 82 27671 1 . ASN 83 83 27671 1 . LYS 84 84 27671 1 . SER 85 85 27671 1 . HIS 86 86 27671 1 . LYS 87 87 27671 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 27671 _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 $HuR_RRM3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27671 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 27671 _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 $HuR_RRM3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 'BL21 (DE3)' . . . . 'pET GST-1a' . . . 27671 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27671 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HuR RRM3' '[U-13C; U-15N]' . . 1 $HuR_RRM3 . . 120 . . uM . . . . 27671 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27671 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 27671 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27671 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27671 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27671 _Sample.ID 2 _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 'HuR RRM3' '[U-15N; U-2H]' . . 1 $HuR_RRM3 . . 120 . . uM . . . . 27671 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27671 2 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 27671 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27671 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27671 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27671 _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 pH 7.0 . pH 27671 1 pressure 1 . atm 27671 1 temperature 298 . K 27671 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27671 _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' . . 27671 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27671 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 27671 _Software.ID 2 _Software.Type . _Software.Name CCPNMR_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27671 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27671 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27671 _Software.ID 3 _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' . . 27671 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27671 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 27671 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27671 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27671 _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 . 800 . . . 27671 1 2 spectrometer_2 Bruker Avance . 600 . . . 27671 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 27671 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27671 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27671 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 27671 _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 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 27671 1 N 15 urea nitrogen . . . . ppm 0 na indirect 0.251449530 . . . . . 27671 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 27671 _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' . . . 27671 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 4 4 GLY N N 15 108.919 0.000 . 1 . . . . . 243 GLY N . 27671 1 2 . 1 1 5 5 TRP H H 1 9.000 0.000 . 1 . . . . . 244 TRP H . 27671 1 3 . 1 1 5 5 TRP N N 15 122.545 0.000 . 1 . . . . . 244 TRP N . 27671 1 4 . 1 1 6 6 CYS H H 1 9.005 0.000 . 1 . . . . . 245 CYS H . 27671 1 5 . 1 1 6 6 CYS N N 15 124.212 0.000 . 1 . . . . . 245 CYS N . 27671 1 6 . 1 1 7 7 ILE H H 1 9.832 0.000 . 1 . . . . . 246 ILE H . 27671 1 7 . 1 1 7 7 ILE N N 15 132.406 0.000 . 1 . . . . . 246 ILE N . 27671 1 8 . 1 1 8 8 PHE H H 1 9.514 0.000 . 1 . . . . . 247 PHE H . 27671 1 9 . 1 1 8 8 PHE N N 15 127.774 0.000 . 1 . . . . . 247 PHE N . 27671 1 10 . 1 1 9 9 ILE H H 1 8.318 0.000 . 1 . . . . . 248 ILE H . 27671 1 11 . 1 1 9 9 ILE N N 15 125.490 0.000 . 1 . . . . . 248 ILE N . 27671 1 12 . 1 1 10 10 TYR H H 1 9.100 0.000 . 1 . . . . . 249 TYR H . 27671 1 13 . 1 1 10 10 TYR N N 15 124.503 0.000 . 1 . . . . . 249 TYR N . 27671 1 14 . 1 1 11 11 ASN H H 1 7.592 0.000 . 1 . . . . . 250 ASN H . 27671 1 15 . 1 1 11 11 ASN N N 15 117.242 0.000 . 1 . . . . . 250 ASN N . 27671 1 16 . 1 1 12 12 LEU H H 1 7.235 0.000 . 1 . . . . . 251 LEU H . 27671 1 17 . 1 1 12 12 LEU N N 15 113.640 0.000 . 1 . . . . . 251 LEU N . 27671 1 18 . 1 1 13 13 GLY H H 1 8.426 0.000 . 1 . . . . . 252 GLY H . 27671 1 19 . 1 1 13 13 GLY N N 15 107.825 0.000 . 1 . . . . . 252 GLY N . 27671 1 20 . 1 1 14 14 GLN H H 1 8.533 0.000 . 1 . . . . . 253 GLN H . 27671 1 21 . 1 1 14 14 GLN N N 15 116.426 0.000 . 1 . . . . . 253 GLN N . 27671 1 22 . 1 1 15 15 ASP H H 1 8.590 0.000 . 1 . . . . . 254 ASP H . 27671 1 23 . 1 1 15 15 ASP N N 15 116.745 0.000 . 1 . . . . . 254 ASP N . 27671 1 24 . 1 1 16 16 ALA H H 1 7.184 0.000 . 1 . . . . . 255 ALA H . 27671 1 25 . 1 1 16 16 ALA N N 15 123.391 0.000 . 1 . . . . . 255 ALA N . 27671 1 26 . 1 1 17 17 ASP H H 1 7.102 0.000 . 1 . . . . . 256 ASP H . 27671 1 27 . 1 1 17 17 ASP N N 15 116.522 0.000 . 1 . . . . . 256 ASP N . 27671 1 28 . 1 1 18 18 GLU H H 1 9.671 0.000 . 1 . . . . . 257 GLU H . 27671 1 29 . 1 1 18 18 GLU N N 15 119.042 0.000 . 1 . . . . . 257 GLU N . 27671 1 30 . 1 1 19 19 GLY H H 1 8.582 0.000 . 1 . . . . . 258 GLY H . 27671 1 31 . 1 1 19 19 GLY N N 15 106.499 0.000 . 1 . . . . . 258 GLY N . 27671 1 32 . 1 1 20 20 ILE H H 1 7.695 0.000 . 1 . . . . . 259 ILE H . 27671 1 33 . 1 1 20 20 ILE N N 15 120.638 0.000 . 1 . . . . . 259 ILE N . 27671 1 34 . 1 1 21 21 LEU H H 1 7.060 0.000 . 1 . . . . . 260 LEU H . 27671 1 35 . 1 1 21 21 LEU N N 15 119.707 0.000 . 1 . . . . . 260 LEU N . 27671 1 36 . 1 1 22 22 TRP H H 1 8.450 0.000 . 1 . . . . . 261 TRP H . 27671 1 37 . 1 1 22 22 TRP N N 15 120.514 0.000 . 1 . . . . . 261 TRP N . 27671 1 38 . 1 1 32 32 THR H H 1 8.200 0.000 . 1 . . . . . 271 THR H . 27671 1 39 . 1 1 32 32 THR N N 15 114.002 0.000 . 1 . . . . . 271 THR N . 27671 1 40 . 1 1 33 33 ASN H H 1 7.316 0.000 . 1 . . . . . 272 ASN H . 27671 1 41 . 1 1 33 33 ASN N N 15 118.275 0.000 . 1 . . . . . 272 ASN N . 27671 1 42 . 1 1 34 34 VAL H H 1 7.909 0.000 . 1 . . . . . 273 VAL H . 27671 1 43 . 1 1 34 34 VAL N N 15 119.750 0.000 . 1 . . . . . 273 VAL N . 27671 1 44 . 1 1 35 35 LYS H H 1 8.744 0.000 . 1 . . . . . 274 LYS H . 27671 1 45 . 1 1 35 35 LYS N N 15 124.400 0.000 . 1 . . . . . 274 LYS N . 27671 1 46 . 1 1 36 36 VAL H H 1 8.631 0.000 . 1 . . . . . 275 VAL H . 27671 1 47 . 1 1 36 36 VAL N N 15 123.247 0.000 . 1 . . . . . 275 VAL N . 27671 1 48 . 1 1 37 37 ILE H H 1 7.896 0.000 . 1 . . . . . 276 ILE H . 27671 1 49 . 1 1 37 37 ILE N N 15 126.541 0.000 . 1 . . . . . 276 ILE N . 27671 1 50 . 1 1 38 38 ARG H H 1 8.655 0.000 . 1 . . . . . 277 ARG H . 27671 1 51 . 1 1 38 38 ARG N N 15 127.194 0.000 . 1 . . . . . 277 ARG N . 27671 1 52 . 1 1 39 39 ASP H H 1 8.481 0.000 . 1 . . . . . 278 ASP H . 27671 1 53 . 1 1 39 39 ASP N N 15 121.802 0.000 . 1 . . . . . 278 ASP N . 27671 1 54 . 1 1 41 41 ASN H H 1 8.700 0.000 . 1 . . . . . 280 ASN H . 27671 1 55 . 1 1 41 41 ASN N N 15 116.012 0.000 . 1 . . . . . 280 ASN N . 27671 1 56 . 1 1 42 42 THR H H 1 8.188 0.000 . 1 . . . . . 281 THR H . 27671 1 57 . 1 1 42 42 THR N N 15 108.014 0.000 . 1 . . . . . 281 THR N . 27671 1 58 . 1 1 43 43 ASN H H 1 8.389 0.000 . 1 . . . . . 282 ASN H . 27671 1 59 . 1 1 43 43 ASN N N 15 117.205 0.000 . 1 . . . . . 282 ASN N . 27671 1 60 . 1 1 44 44 LYS H H 1 7.745 0.000 . 1 . . . . . 283 LYS H . 27671 1 61 . 1 1 44 44 LYS N N 15 117.039 0.000 . 1 . . . . . 283 LYS N . 27671 1 62 . 1 1 45 45 CYS H H 1 8.900 0.000 . 1 . . . . . 284 CYS H . 27671 1 63 . 1 1 45 45 CYS N N 15 121.725 0.000 . 1 . . . . . 284 CYS N . 27671 1 64 . 1 1 46 46 LYS H H 1 9.094 0.000 . 1 . . . . . 285 LYS H . 27671 1 65 . 1 1 46 46 LYS N N 15 128.629 0.000 . 1 . . . . . 285 LYS N . 27671 1 66 . 1 1 47 47 GLY H H 1 8.502 0.000 . 1 . . . . . 286 GLY H . 27671 1 67 . 1 1 47 47 GLY N N 15 107.292 0.000 . 1 . . . . . 286 GLY N . 27671 1 68 . 1 1 48 48 PHE H H 1 6.826 0.000 . 1 . . . . . 287 PHE H . 27671 1 69 . 1 1 48 48 PHE N N 15 115.595 0.000 . 1 . . . . . 287 PHE N . 27671 1 70 . 1 1 49 49 GLY H H 1 8.636 0.000 . 1 . . . . . 288 GLY H . 27671 1 71 . 1 1 49 49 GLY N N 15 105.727 0.000 . 1 . . . . . 288 GLY N . 27671 1 72 . 1 1 50 50 PHE H H 1 8.981 0.000 . 1 . . . . . 289 PHE H . 27671 1 73 . 1 1 50 50 PHE N N 15 114.665 0.000 . 1 . . . . . 289 PHE N . 27671 1 74 . 1 1 51 51 VAL H H 1 8.934 0.000 . 1 . . . . . 290 VAL H . 27671 1 75 . 1 1 51 51 VAL N N 15 120.976 0.000 . 1 . . . . . 290 VAL N . 27671 1 76 . 1 1 52 52 THR H H 1 8.631 0.000 . 1 . . . . . 291 THR H . 27671 1 77 . 1 1 52 52 THR N N 15 121.355 0.000 . 1 . . . . . 291 THR N . 27671 1 78 . 1 1 53 53 MET H H 1 8.863 0.000 . 1 . . . . . 292 MET H . 27671 1 79 . 1 1 53 53 MET N N 15 124.544 0.000 . 1 . . . . . 292 MET N . 27671 1 80 . 1 1 54 54 THR H H 1 7.317 0.000 . 1 . . . . . 293 THR H . 27671 1 81 . 1 1 54 54 THR N N 15 117.159 0.000 . 1 . . . . . 293 THR N . 27671 1 82 . 1 1 55 55 ASN H H 1 9.921 0.000 . 1 . . . . . 294 ASN H . 27671 1 83 . 1 1 55 55 ASN N N 15 120.045 0.000 . 1 . . . . . 294 ASN N . 27671 1 84 . 1 1 56 56 TYR H H 1 9.131 0.000 . 1 . . . . . 295 TYR H . 27671 1 85 . 1 1 56 56 TYR N N 15 128.488 0.000 . 1 . . . . . 295 TYR N . 27671 1 86 . 1 1 57 57 GLU H H 1 9.079 0.000 . 1 . . . . . 296 GLU H . 27671 1 87 . 1 1 57 57 GLU N N 15 115.583 0.000 . 1 . . . . . 296 GLU N . 27671 1 88 . 1 1 58 58 GLU H H 1 7.103 0.000 . 1 . . . . . 297 GLU H . 27671 1 89 . 1 1 58 58 GLU N N 15 119.618 0.000 . 1 . . . . . 297 GLU N . 27671 1 90 . 1 1 59 59 ALA H H 1 7.992 0.000 . 1 . . . . . 298 ALA H . 27671 1 91 . 1 1 59 59 ALA N N 15 122.795 0.000 . 1 . . . . . 298 ALA N . 27671 1 92 . 1 1 60 60 ALA H H 1 8.751 0.000 . 1 . . . . . 299 ALA H . 27671 1 93 . 1 1 60 60 ALA N N 15 118.370 0.000 . 1 . . . . . 299 ALA N . 27671 1 94 . 1 1 61 61 MET H H 1 7.568 0.000 . 1 . . . . . 300 MET H . 27671 1 95 . 1 1 61 61 MET N N 15 119.247 0.000 . 1 . . . . . 300 MET N . 27671 1 96 . 1 1 62 62 ALA H H 1 8.016 0.000 . 1 . . . . . 301 ALA H . 27671 1 97 . 1 1 62 62 ALA N N 15 125.537 0.000 . 1 . . . . . 301 ALA N . 27671 1 98 . 1 1 63 63 ILE H H 1 8.071 0.000 . 1 . . . . . 302 ILE H . 27671 1 99 . 1 1 63 63 ILE N N 15 117.373 0.000 . 1 . . . . . 302 ILE N . 27671 1 100 . 1 1 64 64 ALA H H 1 7.649 0.000 . 1 . . . . . 303 ALA H . 27671 1 101 . 1 1 64 64 ALA N N 15 118.880 0.000 . 1 . . . . . 303 ALA N . 27671 1 102 . 1 1 65 65 SER H H 1 7.513 0.000 . 1 . . . . . 304 SER H . 27671 1 103 . 1 1 65 65 SER N N 15 110.842 0.000 . 1 . . . . . 304 SER N . 27671 1 104 . 1 1 66 66 LEU H H 1 8.131 0.000 . 1 . . . . . 305 LEU H . 27671 1 105 . 1 1 66 66 LEU N N 15 118.878 0.000 . 1 . . . . . 305 LEU N . 27671 1 106 . 1 1 67 67 ASN H H 1 8.097 0.000 . 1 . . . . . 306 ASN H . 27671 1 107 . 1 1 67 67 ASN N N 15 117.505 0.000 . 1 . . . . . 306 ASN N . 27671 1 108 . 1 1 68 68 GLY H H 1 8.604 0.000 . 1 . . . . . 307 GLY H . 27671 1 109 . 1 1 68 68 GLY N N 15 117.470 0.000 . 1 . . . . . 307 GLY N . 27671 1 110 . 1 1 69 69 TYR H H 1 7.984 0.000 . 1 . . . . . 308 TYR H . 27671 1 111 . 1 1 69 69 TYR N N 15 123.492 0.000 . 1 . . . . . 308 TYR N . 27671 1 112 . 1 1 70 70 ARG H H 1 7.591 0.000 . 1 . . . . . 309 ARG H . 27671 1 113 . 1 1 70 70 ARG N N 15 127.355 0.000 . 1 . . . . . 309 ARG N . 27671 1 114 . 1 1 71 71 LEU H H 1 8.560 0.000 . 1 . . . . . 310 LEU H . 27671 1 115 . 1 1 71 71 LEU N N 15 130.260 0.000 . 1 . . . . . 310 LEU N . 27671 1 116 . 1 1 72 72 GLY H H 1 8.986 0.000 . 1 . . . . . 311 GLY H . 27671 1 117 . 1 1 72 72 GLY N N 15 118.292 0.000 . 1 . . . . . 311 GLY N . 27671 1 118 . 1 1 73 73 ASP H H 1 8.747 0.000 . 1 . . . . . 312 ASP H . 27671 1 119 . 1 1 73 73 ASP N N 15 125.413 0.000 . 1 . . . . . 312 ASP N . 27671 1 120 . 1 1 74 74 LYS H H 1 7.731 0.000 . 1 . . . . . 313 LYS H . 27671 1 121 . 1 1 74 74 LYS N N 15 119.818 0.000 . 1 . . . . . 313 LYS N . 27671 1 122 . 1 1 75 75 ILE H H 1 8.142 0.000 . 1 . . . . . 314 ILE H . 27671 1 123 . 1 1 75 75 ILE N N 15 120.900 0.000 . 1 . . . . . 314 ILE N . 27671 1 124 . 1 1 76 76 LEU H H 1 9.252 0.000 . 1 . . . . . 315 LEU H . 27671 1 125 . 1 1 76 76 LEU N N 15 128.614 0.000 . 1 . . . . . 315 LEU N . 27671 1 126 . 1 1 77 77 GLN H H 1 8.198 0.000 . 1 . . . . . 316 GLN H . 27671 1 127 . 1 1 77 77 GLN N N 15 121.758 0.000 . 1 . . . . . 316 GLN N . 27671 1 128 . 1 1 78 78 VAL H H 1 8.850 0.000 . 1 . . . . . 317 VAL H . 27671 1 129 . 1 1 78 78 VAL N N 15 125.980 0.000 . 1 . . . . . 317 VAL N . 27671 1 130 . 1 1 79 79 SER H H 1 8.899 0.000 . 1 . . . . . 318 SER H . 27671 1 131 . 1 1 79 79 SER N N 15 118.190 0.000 . 1 . . . . . 318 SER N . 27671 1 132 . 1 1 80 80 PHE H H 1 8.849 0.000 . 1 . . . . . 319 PHE H . 27671 1 133 . 1 1 80 80 PHE N N 15 120.253 0.000 . 1 . . . . . 319 PHE N . 27671 1 134 . 1 1 81 81 LYS H H 1 9.035 0.000 . 1 . . . . . 320 LYS H . 27671 1 135 . 1 1 81 81 LYS N N 15 123.531 0.000 . 1 . . . . . 320 LYS N . 27671 1 136 . 1 1 82 82 THR H H 1 8.426 0.000 . 1 . . . . . 321 THR H . 27671 1 137 . 1 1 82 82 THR N N 15 117.571 0.000 . 1 . . . . . 321 THR N . 27671 1 138 . 1 1 87 87 LYS H H 1 7.873 0.000 . 1 . . . . . 326 LYS H . 27671 1 139 . 1 1 87 87 LYS N N 15 127.348 0.000 . 1 . . . . . 326 LYS N . 27671 1 stop_ save_