data_51472 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51472 _Entry.Title ; Backbone amide chemical shifts for PBRM1-BD2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-24 _Entry.Accession_date 2022-05-24 _Entry.Last_release_date 2022-05-24 _Entry.Original_release_date 2022-05-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Amide proton and nitrogen chemical shifts for PBRM1-BD2' _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 Francis Peterson . C. . . 51472 2 Shifali Shishodia . . . . 51472 3 Brian Volkman . F. . . 51472 4 Brian Smith . C. . . 51472 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Medical College of Wisconsin' . 51472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 106 51472 '1H chemical shifts' 106 51472 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 . . 2022-10-31 2022-05-24 update BMRB 'update entry citation' 51472 1 . . 2022-10-19 2022-05-24 original author 'original release' 51472 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51472 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36227159 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 65 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _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 13714 _Citation.Page_last 13735 _Citation.Year 2022 _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 Shifali Shishodia S. . . . 51472 1 2 Raymundo Nunez R. . . . 51472 1 3 Brayden Strohmier B. P. . . 51472 1 4 Karina Bursch K. L. . . 51472 1 5 Christopher Goetz C. J. . . 51472 1 6 Michael Olp M. D. . . 51472 1 7 Davin Jensen D. R. . . 51472 1 8 Tyler Fenske T. G. . . 51472 1 9 Sandra Ordonez-Rubiano S. C. . . 51472 1 10 Maya Blau M. E. . . 51472 1 11 Mallory Roach M. K. . . 51472 1 12 Francis Peterson F. C. . . 51472 1 13 Brian Volkman B. F. . . 51472 1 14 Emily Dykhuizen E. C. . . 51472 1 15 Brian Smith B. C. . . 51472 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bromodomain, epigenetics, fragment screen, inhibition, NMR, PBAF, PBRM1, polybromo-1' 51472 1 'prostate cancer, structure-activity relationship studies, SWI/SNF' 51472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51472 _Assembly.ID 1 _Assembly.Name PBRM1-BD2 _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 PBRM1-BD2 1 $entity_1 . . yes native no no . . . 51472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51472 _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 ; SMSPAYLKEILEQLLEAIVV ATNPSGRLISELFQKLPSKV QYPDYYAIIKEPIDLKTIAQ RIQNGSYKSIHAMAKDIDLL AKNAKTYNEPGSQVFKDANS IKKIFYMKKAEIEHHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Sequence numbering starts at 176. This is the second bromodomain from PBRM1 and the number used is consistent with the full length protein. ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 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_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 1 176 SER . 51472 1 2 177 MET . 51472 1 3 178 SER . 51472 1 4 179 PRO . 51472 1 5 180 ALA . 51472 1 6 181 TYR . 51472 1 7 182 LEU . 51472 1 8 183 LYS . 51472 1 9 184 GLU . 51472 1 10 185 ILE . 51472 1 11 186 LEU . 51472 1 12 187 GLU . 51472 1 13 188 GLN . 51472 1 14 189 LEU . 51472 1 15 190 LEU . 51472 1 16 191 GLU . 51472 1 17 192 ALA . 51472 1 18 193 ILE . 51472 1 19 194 VAL . 51472 1 20 195 VAL . 51472 1 21 196 ALA . 51472 1 22 197 THR . 51472 1 23 198 ASN . 51472 1 24 199 PRO . 51472 1 25 200 SER . 51472 1 26 201 GLY . 51472 1 27 202 ARG . 51472 1 28 203 LEU . 51472 1 29 204 ILE . 51472 1 30 205 SER . 51472 1 31 206 GLU . 51472 1 32 207 LEU . 51472 1 33 208 PHE . 51472 1 34 209 GLN . 51472 1 35 210 LYS . 51472 1 36 211 LEU . 51472 1 37 212 PRO . 51472 1 38 213 SER . 51472 1 39 214 LYS . 51472 1 40 215 VAL . 51472 1 41 216 GLN . 51472 1 42 217 TYR . 51472 1 43 218 PRO . 51472 1 44 219 ASP . 51472 1 45 220 TYR . 51472 1 46 221 TYR . 51472 1 47 222 ALA . 51472 1 48 223 ILE . 51472 1 49 224 ILE . 51472 1 50 225 LYS . 51472 1 51 226 GLU . 51472 1 52 227 PRO . 51472 1 53 228 ILE . 51472 1 54 229 ASP . 51472 1 55 230 LEU . 51472 1 56 231 LYS . 51472 1 57 232 THR . 51472 1 58 233 ILE . 51472 1 59 234 ALA . 51472 1 60 235 GLN . 51472 1 61 236 ARG . 51472 1 62 237 ILE . 51472 1 63 238 GLN . 51472 1 64 239 ASN . 51472 1 65 240 GLY . 51472 1 66 241 SER . 51472 1 67 242 TYR . 51472 1 68 243 LYS . 51472 1 69 244 SER . 51472 1 70 245 ILE . 51472 1 71 246 HIS . 51472 1 72 247 ALA . 51472 1 73 248 MET . 51472 1 74 249 ALA . 51472 1 75 250 LYS . 51472 1 76 251 ASP . 51472 1 77 252 ILE . 51472 1 78 253 ASP . 51472 1 79 254 LEU . 51472 1 80 255 LEU . 51472 1 81 256 ALA . 51472 1 82 257 LYS . 51472 1 83 258 ASN . 51472 1 84 259 ALA . 51472 1 85 260 LYS . 51472 1 86 261 THR . 51472 1 87 262 TYR . 51472 1 88 263 ASN . 51472 1 89 264 GLU . 51472 1 90 265 PRO . 51472 1 91 266 GLY . 51472 1 92 267 SER . 51472 1 93 268 GLN . 51472 1 94 269 VAL . 51472 1 95 270 PHE . 51472 1 96 271 LYS . 51472 1 97 272 ASP . 51472 1 98 273 ALA . 51472 1 99 274 ASN . 51472 1 100 275 SER . 51472 1 101 276 ILE . 51472 1 102 277 LYS . 51472 1 103 278 LYS . 51472 1 104 279 ILE . 51472 1 105 280 PHE . 51472 1 106 281 TYR . 51472 1 107 282 MET . 51472 1 108 283 LYS . 51472 1 109 284 LYS . 51472 1 110 285 ALA . 51472 1 111 286 GLU . 51472 1 112 287 ILE . 51472 1 113 288 GLU . 51472 1 114 289 HIS . 51472 1 115 290 HIS . 51472 1 116 291 GLU . 51472 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 . SER 1 1 51472 1 . MET 2 2 51472 1 . SER 3 3 51472 1 . PRO 4 4 51472 1 . ALA 5 5 51472 1 . TYR 6 6 51472 1 . LEU 7 7 51472 1 . LYS 8 8 51472 1 . GLU 9 9 51472 1 . ILE 10 10 51472 1 . LEU 11 11 51472 1 . GLU 12 12 51472 1 . GLN 13 13 51472 1 . LEU 14 14 51472 1 . LEU 15 15 51472 1 . GLU 16 16 51472 1 . ALA 17 17 51472 1 . ILE 18 18 51472 1 . VAL 19 19 51472 1 . VAL 20 20 51472 1 . ALA 21 21 51472 1 . THR 22 22 51472 1 . ASN 23 23 51472 1 . PRO 24 24 51472 1 . SER 25 25 51472 1 . GLY 26 26 51472 1 . ARG 27 27 51472 1 . LEU 28 28 51472 1 . ILE 29 29 51472 1 . SER 30 30 51472 1 . GLU 31 31 51472 1 . LEU 32 32 51472 1 . PHE 33 33 51472 1 . GLN 34 34 51472 1 . LYS 35 35 51472 1 . LEU 36 36 51472 1 . PRO 37 37 51472 1 . SER 38 38 51472 1 . LYS 39 39 51472 1 . VAL 40 40 51472 1 . GLN 41 41 51472 1 . TYR 42 42 51472 1 . PRO 43 43 51472 1 . ASP 44 44 51472 1 . TYR 45 45 51472 1 . TYR 46 46 51472 1 . ALA 47 47 51472 1 . ILE 48 48 51472 1 . ILE 49 49 51472 1 . LYS 50 50 51472 1 . GLU 51 51 51472 1 . PRO 52 52 51472 1 . ILE 53 53 51472 1 . ASP 54 54 51472 1 . LEU 55 55 51472 1 . LYS 56 56 51472 1 . THR 57 57 51472 1 . ILE 58 58 51472 1 . ALA 59 59 51472 1 . GLN 60 60 51472 1 . ARG 61 61 51472 1 . ILE 62 62 51472 1 . GLN 63 63 51472 1 . ASN 64 64 51472 1 . GLY 65 65 51472 1 . SER 66 66 51472 1 . TYR 67 67 51472 1 . LYS 68 68 51472 1 . SER 69 69 51472 1 . ILE 70 70 51472 1 . HIS 71 71 51472 1 . ALA 72 72 51472 1 . MET 73 73 51472 1 . ALA 74 74 51472 1 . LYS 75 75 51472 1 . ASP 76 76 51472 1 . ILE 77 77 51472 1 . ASP 78 78 51472 1 . LEU 79 79 51472 1 . LEU 80 80 51472 1 . ALA 81 81 51472 1 . LYS 82 82 51472 1 . ASN 83 83 51472 1 . ALA 84 84 51472 1 . LYS 85 85 51472 1 . THR 86 86 51472 1 . TYR 87 87 51472 1 . ASN 88 88 51472 1 . GLU 89 89 51472 1 . PRO 90 90 51472 1 . GLY 91 91 51472 1 . SER 92 92 51472 1 . GLN 93 93 51472 1 . VAL 94 94 51472 1 . PHE 95 95 51472 1 . LYS 96 96 51472 1 . ASP 97 97 51472 1 . ALA 98 98 51472 1 . ASN 99 99 51472 1 . SER 100 100 51472 1 . ILE 101 101 51472 1 . LYS 102 102 51472 1 . LYS 103 103 51472 1 . ILE 104 104 51472 1 . PHE 105 105 51472 1 . TYR 106 106 51472 1 . MET 107 107 51472 1 . LYS 108 108 51472 1 . LYS 109 109 51472 1 . ALA 110 110 51472 1 . GLU 111 111 51472 1 . ILE 112 112 51472 1 . GLU 113 113 51472 1 . HIS 114 114 51472 1 . HIS 115 115 51472 1 . GLU 116 116 51472 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 51472 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51472 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 51472 _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 . . pET28 . . . 51472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51472 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 51472 1 2 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 51472 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51472 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 51472 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 51472 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.28 . M 51472 1 pH 6.5 . pH 51472 1 pressure 1 . atm 51472 1 temperature 298 . K 51472 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51472 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51472 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51472 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51472 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51472 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51472 3 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 51472 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III-HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51472 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51472 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51472 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51472 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 51472 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 0.00 external direct 1.000000000 . . . . . 51472 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51472 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 51472 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'apo PBRM1-BD2' _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 51472 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 3 $software_3 . . 51472 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 3 3 SER H H 1 8.752 0.02 . . . . . . . 178 SER H . 51472 1 2 . 1 . 1 3 3 SER N N 15 121.298 0.1 . . . . . . . 178 SER N . 51472 1 3 . 1 . 1 5 5 ALA H H 1 8.223 0.02 . . . . . . . 180 ALA H . 51472 1 4 . 1 . 1 5 5 ALA N N 15 120.290 0.1 . . . . . . . 180 ALA N . 51472 1 5 . 1 . 1 6 6 TYR H H 1 7.784 0.02 . . . . . . . 181 TYR H . 51472 1 6 . 1 . 1 6 6 TYR N N 15 120.590 0.1 . . . . . . . 181 TYR N . 51472 1 7 . 1 . 1 7 7 LEU H H 1 8.208 0.02 . . . . . . . 182 LEU H . 51472 1 8 . 1 . 1 7 7 LEU N N 15 119.297 0.1 . . . . . . . 182 LEU N . 51472 1 9 . 1 . 1 8 8 LYS H H 1 7.893 0.02 . . . . . . . 183 LYS H . 51472 1 10 . 1 . 1 8 8 LYS N N 15 117.585 0.1 . . . . . . . 183 LYS N . 51472 1 11 . 1 . 1 9 9 GLU H H 1 7.349 0.02 . . . . . . . 184 GLU H . 51472 1 12 . 1 . 1 9 9 GLU N N 15 116.225 0.1 . . . . . . . 184 GLU N . 51472 1 13 . 1 . 1 10 10 ILE H H 1 7.734 0.02 . . . . . . . 185 ILE H . 51472 1 14 . 1 . 1 10 10 ILE N N 15 120.054 0.1 . . . . . . . 185 ILE N . 51472 1 15 . 1 . 1 11 11 LEU H H 1 8.740 0.02 . . . . . . . 186 LEU H . 51472 1 16 . 1 . 1 11 11 LEU N N 15 119.715 0.1 . . . . . . . 186 LEU N . 51472 1 17 . 1 . 1 12 12 GLU H H 1 8.670 0.02 . . . . . . . 187 GLU H . 51472 1 18 . 1 . 1 12 12 GLU N N 15 116.832 0.1 . . . . . . . 187 GLU N . 51472 1 19 . 1 . 1 13 13 GLN H H 1 7.905 0.02 . . . . . . . 188 GLN H . 51472 1 20 . 1 . 1 13 13 GLN N N 15 120.381 0.1 . . . . . . . 188 GLN N . 51472 1 21 . 1 . 1 14 14 LEU H H 1 8.109 0.02 . . . . . . . 189 LEU H . 51472 1 22 . 1 . 1 14 14 LEU N N 15 122.259 0.1 . . . . . . . 189 LEU N . 51472 1 23 . 1 . 1 15 15 LEU H H 1 8.143 0.02 . . . . . . . 190 LEU H . 51472 1 24 . 1 . 1 15 15 LEU N N 15 117.376 0.1 . . . . . . . 190 LEU N . 51472 1 25 . 1 . 1 16 16 GLU H H 1 8.435 0.02 . . . . . . . 191 GLU H . 51472 1 26 . 1 . 1 16 16 GLU N N 15 119.300 0.1 . . . . . . . 191 GLU N . 51472 1 27 . 1 . 1 17 17 ALA H H 1 7.377 0.02 . . . . . . . 192 ALA H . 51472 1 28 . 1 . 1 17 17 ALA N N 15 116.424 0.1 . . . . . . . 192 ALA N . 51472 1 29 . 1 . 1 18 18 ILE H H 1 7.205 0.02 . . . . . . . 193 ILE H . 51472 1 30 . 1 . 1 18 18 ILE N N 15 113.020 0.1 . . . . . . . 193 ILE N . 51472 1 31 . 1 . 1 19 19 VAL H H 1 8.235 0.02 . . . . . . . 194 VAL H . 51472 1 32 . 1 . 1 19 19 VAL N N 15 115.967 0.1 . . . . . . . 194 VAL N . 51472 1 33 . 1 . 1 20 20 VAL H H 1 7.757 0.02 . . . . . . . 195 VAL H . 51472 1 34 . 1 . 1 20 20 VAL N N 15 110.201 0.1 . . . . . . . 195 VAL N . 51472 1 35 . 1 . 1 21 21 ALA H H 1 6.746 0.02 . . . . . . . 196 ALA H . 51472 1 36 . 1 . 1 21 21 ALA N N 15 124.169 0.1 . . . . . . . 196 ALA N . 51472 1 37 . 1 . 1 22 22 THR H H 1 8.531 0.02 . . . . . . . 197 THR H . 51472 1 38 . 1 . 1 22 22 THR N N 15 112.538 0.1 . . . . . . . 197 THR N . 51472 1 39 . 1 . 1 23 23 ASN H H 1 8.500 0.02 . . . . . . . 198 ASN H . 51472 1 40 . 1 . 1 23 23 ASN N N 15 121.007 0.1 . . . . . . . 198 ASN N . 51472 1 41 . 1 . 1 25 25 SER H H 1 7.658 0.02 . . . . . . . 200 SER H . 51472 1 42 . 1 . 1 25 25 SER N N 15 110.483 0.1 . . . . . . . 200 SER N . 51472 1 43 . 1 . 1 26 26 GLY H H 1 8.505 0.02 . . . . . . . 201 GLY H . 51472 1 44 . 1 . 1 26 26 GLY N N 15 109.970 0.1 . . . . . . . 201 GLY N . 51472 1 45 . 1 . 1 27 27 ARG H H 1 7.627 0.02 . . . . . . . 202 ARG H . 51472 1 46 . 1 . 1 27 27 ARG N N 15 121.156 0.1 . . . . . . . 202 ARG N . 51472 1 47 . 1 . 1 28 28 LEU H H 1 8.789 0.02 . . . . . . . 203 LEU H . 51472 1 48 . 1 . 1 28 28 LEU N N 15 125.011 0.1 . . . . . . . 203 LEU N . 51472 1 49 . 1 . 1 29 29 ILE H H 1 7.781 0.02 . . . . . . . 204 ILE H . 51472 1 50 . 1 . 1 29 29 ILE N N 15 123.634 0.1 . . . . . . . 204 ILE N . 51472 1 51 . 1 . 1 30 30 SER H H 1 9.162 0.02 . . . . . . . 205 SER H . 51472 1 52 . 1 . 1 30 30 SER N N 15 112.017 0.1 . . . . . . . 205 SER N . 51472 1 53 . 1 . 1 31 31 GLU H H 1 7.315 0.02 . . . . . . . 206 GLU H . 51472 1 54 . 1 . 1 31 31 GLU N N 15 123.412 0.1 . . . . . . . 206 GLU N . 51472 1 55 . 1 . 1 32 32 LEU H H 1 9.063 0.02 . . . . . . . 207 LEU H . 51472 1 56 . 1 . 1 32 32 LEU N N 15 116.451 0.1 . . . . . . . 207 LEU N . 51472 1 57 . 1 . 1 33 33 PHE H H 1 7.904 0.02 . . . . . . . 208 PHE H . 51472 1 58 . 1 . 1 33 33 PHE N N 15 115.909 0.1 . . . . . . . 208 PHE N . 51472 1 59 . 1 . 1 34 34 GLN H H 1 7.316 0.02 . . . . . . . 209 GLN H . 51472 1 60 . 1 . 1 34 34 GLN N N 15 120.367 0.1 . . . . . . . 209 GLN N . 51472 1 61 . 1 . 1 35 35 LYS H H 1 7.834 0.02 . . . . . . . 210 LYS H . 51472 1 62 . 1 . 1 35 35 LYS N N 15 114.375 0.1 . . . . . . . 210 LYS N . 51472 1 63 . 1 . 1 36 36 LEU H H 1 9.120 0.02 . . . . . . . 211 LEU H . 51472 1 64 . 1 . 1 36 36 LEU N N 15 127.388 0.1 . . . . . . . 211 LEU N . 51472 1 65 . 1 . 1 38 38 SER H H 1 8.962 0.02 . . . . . . . 213 SER H . 51472 1 66 . 1 . 1 38 38 SER N N 15 117.294 0.1 . . . . . . . 213 SER N . 51472 1 67 . 1 . 1 39 39 LYS H H 1 8.986 0.02 . . . . . . . 214 LYS H . 51472 1 68 . 1 . 1 39 39 LYS N N 15 129.173 0.1 . . . . . . . 214 LYS N . 51472 1 69 . 1 . 1 40 40 VAL H H 1 7.605 0.02 . . . . . . . 215 VAL H . 51472 1 70 . 1 . 1 40 40 VAL N N 15 115.819 0.1 . . . . . . . 215 VAL N . 51472 1 71 . 1 . 1 41 41 GLN H H 1 7.166 0.02 . . . . . . . 216 GLN H . 51472 1 72 . 1 . 1 41 41 GLN N N 15 117.167 0.1 . . . . . . . 216 GLN N . 51472 1 73 . 1 . 1 42 42 TYR H H 1 7.960 0.02 . . . . . . . 217 TYR H . 51472 1 74 . 1 . 1 42 42 TYR N N 15 115.263 0.1 . . . . . . . 217 TYR N . 51472 1 75 . 1 . 1 44 44 ASP H H 1 9.022 0.02 . . . . . . . 219 ASP H . 51472 1 76 . 1 . 1 44 44 ASP N N 15 116.959 0.1 . . . . . . . 219 ASP N . 51472 1 77 . 1 . 1 45 45 TYR H H 1 7.649 0.02 . . . . . . . 220 TYR H . 51472 1 78 . 1 . 1 45 45 TYR N N 15 121.800 0.1 . . . . . . . 220 TYR N . 51472 1 79 . 1 . 1 46 46 TYR H H 1 6.894 0.02 . . . . . . . 221 TYR H . 51472 1 80 . 1 . 1 46 46 TYR N N 15 113.885 0.1 . . . . . . . 221 TYR N . 51472 1 81 . 1 . 1 47 47 ALA H H 1 7.506 0.02 . . . . . . . 222 ALA H . 51472 1 82 . 1 . 1 47 47 ALA N N 15 120.943 0.1 . . . . . . . 222 ALA N . 51472 1 83 . 1 . 1 48 48 ILE H H 1 7.075 0.02 . . . . . . . 223 ILE H . 51472 1 84 . 1 . 1 48 48 ILE N N 15 115.688 0.1 . . . . . . . 223 ILE N . 51472 1 85 . 1 . 1 49 49 ILE H H 1 7.988 0.02 . . . . . . . 224 ILE H . 51472 1 86 . 1 . 1 49 49 ILE N N 15 122.343 0.1 . . . . . . . 224 ILE N . 51472 1 87 . 1 . 1 50 50 LYS H H 1 7.879 0.02 . . . . . . . 225 LYS H . 51472 1 88 . 1 . 1 50 50 LYS N N 15 125.421 0.1 . . . . . . . 225 LYS N . 51472 1 89 . 1 . 1 51 51 GLU H H 1 8.431 0.02 . . . . . . . 226 GLU H . 51472 1 90 . 1 . 1 51 51 GLU N N 15 119.232 0.1 . . . . . . . 226 GLU N . 51472 1 91 . 1 . 1 53 53 ILE H H 1 8.935 0.02 . . . . . . . 228 ILE H . 51472 1 92 . 1 . 1 53 53 ILE N N 15 121.093 0.1 . . . . . . . 228 ILE N . 51472 1 93 . 1 . 1 54 54 ASP H H 1 6.965 0.02 . . . . . . . 229 ASP H . 51472 1 94 . 1 . 1 54 54 ASP N N 15 121.874 0.1 . . . . . . . 229 ASP N . 51472 1 95 . 1 . 1 55 55 LEU H H 1 8.908 0.02 . . . . . . . 230 LEU H . 51472 1 96 . 1 . 1 55 55 LEU N N 15 116.001 0.1 . . . . . . . 230 LEU N . 51472 1 97 . 1 . 1 56 56 LYS H H 1 8.259 0.02 . . . . . . . 231 LYS H . 51472 1 98 . 1 . 1 56 56 LYS N N 15 122.730 0.1 . . . . . . . 231 LYS N . 51472 1 99 . 1 . 1 57 57 THR H H 1 8.711 0.02 . . . . . . . 232 THR H . 51472 1 100 . 1 . 1 57 57 THR N N 15 118.979 0.1 . . . . . . . 232 THR N . 51472 1 101 . 1 . 1 58 58 ILE H H 1 7.469 0.02 . . . . . . . 233 ILE H . 51472 1 102 . 1 . 1 58 58 ILE N N 15 123.121 0.1 . . . . . . . 233 ILE N . 51472 1 103 . 1 . 1 59 59 ALA H H 1 8.527 0.02 . . . . . . . 234 ALA H . 51472 1 104 . 1 . 1 59 59 ALA N N 15 120.687 0.1 . . . . . . . 234 ALA N . 51472 1 105 . 1 . 1 60 60 GLN H H 1 8.016 0.02 . . . . . . . 235 GLN H . 51472 1 106 . 1 . 1 60 60 GLN N N 15 118.815 0.1 . . . . . . . 235 GLN N . 51472 1 107 . 1 . 1 61 61 ARG H H 1 8.131 0.02 . . . . . . . 236 ARG H . 51472 1 108 . 1 . 1 61 61 ARG N N 15 120.876 0.1 . . . . . . . 236 ARG N . 51472 1 109 . 1 . 1 62 62 ILE H H 1 7.965 0.02 . . . . . . . 237 ILE H . 51472 1 110 . 1 . 1 62 62 ILE N N 15 119.281 0.1 . . . . . . . 237 ILE N . 51472 1 111 . 1 . 1 63 63 GLN H H 1 7.824 0.02 . . . . . . . 238 GLN H . 51472 1 112 . 1 . 1 63 63 GLN N N 15 117.669 0.1 . . . . . . . 238 GLN N . 51472 1 113 . 1 . 1 64 64 ASN H H 1 8.398 0.02 . . . . . . . 239 ASN H . 51472 1 114 . 1 . 1 64 64 ASN N N 15 114.478 0.1 . . . . . . . 239 ASN N . 51472 1 115 . 1 . 1 65 65 GLY H H 1 7.582 0.02 . . . . . . . 240 GLY H . 51472 1 116 . 1 . 1 65 65 GLY N N 15 107.634 0.1 . . . . . . . 240 GLY N . 51472 1 117 . 1 . 1 66 66 SER H H 1 8.322 0.02 . . . . . . . 241 SER H . 51472 1 118 . 1 . 1 66 66 SER N N 15 115.024 0.1 . . . . . . . 241 SER N . 51472 1 119 . 1 . 1 67 67 TYR H H 1 8.000 0.02 . . . . . . . 242 TYR H . 51472 1 120 . 1 . 1 67 67 TYR N N 15 118.790 0.1 . . . . . . . 242 TYR N . 51472 1 121 . 1 . 1 69 69 SER H H 1 7.654 0.02 . . . . . . . 244 SER H . 51472 1 122 . 1 . 1 69 69 SER N N 15 110.185 0.1 . . . . . . . 244 SER N . 51472 1 123 . 1 . 1 70 70 ILE H H 1 9.016 0.02 . . . . . . . 245 ILE H . 51472 1 124 . 1 . 1 70 70 ILE N N 15 119.994 0.1 . . . . . . . 245 ILE N . 51472 1 125 . 1 . 1 71 71 HIS H H 1 8.115 0.02 . . . . . . . 246 HIS H . 51472 1 126 . 1 . 1 71 71 HIS N N 15 119.545 0.1 . . . . . . . 246 HIS N . 51472 1 127 . 1 . 1 72 72 ALA H H 1 7.773 0.02 . . . . . . . 247 ALA H . 51472 1 128 . 1 . 1 72 72 ALA N N 15 120.378 0.1 . . . . . . . 247 ALA N . 51472 1 129 . 1 . 1 73 73 MET H H 1 6.575 0.02 . . . . . . . 248 MET H . 51472 1 130 . 1 . 1 73 73 MET N N 15 117.489 0.1 . . . . . . . 248 MET N . 51472 1 131 . 1 . 1 74 74 ALA H H 1 8.275 0.02 . . . . . . . 249 ALA H . 51472 1 132 . 1 . 1 74 74 ALA N N 15 122.079 0.1 . . . . . . . 249 ALA N . 51472 1 133 . 1 . 1 75 75 LYS H H 1 7.605 0.02 . . . . . . . 250 LYS H . 51472 1 134 . 1 . 1 75 75 LYS N N 15 114.935 0.1 . . . . . . . 250 LYS N . 51472 1 135 . 1 . 1 76 76 ASP H H 1 6.896 0.02 . . . . . . . 251 ASP H . 51472 1 136 . 1 . 1 76 76 ASP N N 15 121.383 0.1 . . . . . . . 251 ASP N . 51472 1 137 . 1 . 1 77 77 ILE H H 1 7.636 0.02 . . . . . . . 252 ILE H . 51472 1 138 . 1 . 1 77 77 ILE N N 15 123.309 0.1 . . . . . . . 252 ILE N . 51472 1 139 . 1 . 1 78 78 ASP H H 1 8.854 0.02 . . . . . . . 253 ASP H . 51472 1 140 . 1 . 1 78 78 ASP N N 15 120.820 0.1 . . . . . . . 253 ASP N . 51472 1 141 . 1 . 1 79 79 LEU H H 1 7.651 0.02 . . . . . . . 254 LEU H . 51472 1 142 . 1 . 1 79 79 LEU N N 15 123.219 0.1 . . . . . . . 254 LEU N . 51472 1 143 . 1 . 1 80 80 LEU H H 1 8.152 0.02 . . . . . . . 255 LEU H . 51472 1 144 . 1 . 1 80 80 LEU N N 15 121.371 0.1 . . . . . . . 255 LEU N . 51472 1 145 . 1 . 1 81 81 ALA H H 1 8.211 0.02 . . . . . . . 256 ALA H . 51472 1 146 . 1 . 1 81 81 ALA N N 15 120.128 0.1 . . . . . . . 256 ALA N . 51472 1 147 . 1 . 1 82 82 LYS H H 1 8.593 0.02 . . . . . . . 257 LYS H . 51472 1 148 . 1 . 1 82 82 LYS N N 15 120.219 0.1 . . . . . . . 257 LYS N . 51472 1 149 . 1 . 1 83 83 ASN H H 1 9.142 0.02 . . . . . . . 258 ASN H . 51472 1 150 . 1 . 1 83 83 ASN N N 15 120.239 0.1 . . . . . . . 258 ASN N . 51472 1 151 . 1 . 1 84 84 ALA H H 1 7.351 0.02 . . . . . . . 259 ALA H . 51472 1 152 . 1 . 1 84 84 ALA N N 15 121.638 0.1 . . . . . . . 259 ALA N . 51472 1 153 . 1 . 1 85 85 LYS H H 1 8.071 0.02 . . . . . . . 260 LYS H . 51472 1 154 . 1 . 1 85 85 LYS N N 15 117.171 0.1 . . . . . . . 260 LYS N . 51472 1 155 . 1 . 1 86 86 THR H H 1 7.989 0.02 . . . . . . . 261 THR H . 51472 1 156 . 1 . 1 86 86 THR N N 15 115.843 0.1 . . . . . . . 261 THR N . 51472 1 157 . 1 . 1 87 87 TYR H H 1 7.808 0.02 . . . . . . . 262 TYR H . 51472 1 158 . 1 . 1 87 87 TYR N N 15 118.544 0.1 . . . . . . . 262 TYR N . 51472 1 159 . 1 . 1 88 88 ASN H H 1 7.523 0.02 . . . . . . . 263 ASN H . 51472 1 160 . 1 . 1 88 88 ASN N N 15 113.364 0.1 . . . . . . . 263 ASN N . 51472 1 161 . 1 . 1 89 89 GLU H H 1 8.698 0.02 . . . . . . . 264 GLU H . 51472 1 162 . 1 . 1 89 89 GLU N N 15 118.785 0.1 . . . . . . . 264 GLU N . 51472 1 163 . 1 . 1 91 91 GLY H H 1 7.326 0.02 . . . . . . . 266 GLY H . 51472 1 164 . 1 . 1 91 91 GLY N N 15 107.503 0.1 . . . . . . . 266 GLY N . 51472 1 165 . 1 . 1 92 92 SER H H 1 7.925 0.02 . . . . . . . 267 SER H . 51472 1 166 . 1 . 1 92 92 SER N N 15 115.907 0.1 . . . . . . . 267 SER N . 51472 1 167 . 1 . 1 94 94 VAL H H 1 8.169 0.02 . . . . . . . 269 VAL H . 51472 1 168 . 1 . 1 94 94 VAL N N 15 116.405 0.1 . . . . . . . 269 VAL N . 51472 1 169 . 1 . 1 95 95 PHE H H 1 7.172 0.02 . . . . . . . 270 PHE H . 51472 1 170 . 1 . 1 95 95 PHE N N 15 121.325 0.1 . . . . . . . 270 PHE N . 51472 1 171 . 1 . 1 96 96 LYS H H 1 8.039 0.02 . . . . . . . 271 LYS H . 51472 1 172 . 1 . 1 96 96 LYS N N 15 117.626 0.1 . . . . . . . 271 LYS N . 51472 1 173 . 1 . 1 97 97 ASP H H 1 9.228 0.02 . . . . . . . 272 ASP H . 51472 1 174 . 1 . 1 97 97 ASP N N 15 122.171 0.1 . . . . . . . 272 ASP N . 51472 1 175 . 1 . 1 98 98 ALA H H 1 8.388 0.02 . . . . . . . 273 ALA H . 51472 1 176 . 1 . 1 98 98 ALA N N 15 123.121 0.1 . . . . . . . 273 ALA N . 51472 1 177 . 1 . 1 99 99 ASN H H 1 7.460 0.02 . . . . . . . 274 ASN H . 51472 1 178 . 1 . 1 99 99 ASN N N 15 114.670 0.1 . . . . . . . 274 ASN N . 51472 1 179 . 1 . 1 100 100 SER H H 1 8.517 0.02 . . . . . . . 275 SER H . 51472 1 180 . 1 . 1 100 100 SER N N 15 118.693 0.1 . . . . . . . 275 SER N . 51472 1 181 . 1 . 1 101 101 ILE H H 1 8.451 0.02 . . . . . . . 276 ILE H . 51472 1 182 . 1 . 1 101 101 ILE N N 15 122.430 0.1 . . . . . . . 276 ILE N . 51472 1 183 . 1 . 1 102 102 LYS H H 1 7.394 0.02 . . . . . . . 277 LYS H . 51472 1 184 . 1 . 1 102 102 LYS N N 15 118.458 0.1 . . . . . . . 277 LYS N . 51472 1 185 . 1 . 1 103 103 LYS H H 1 8.069 0.02 . . . . . . . 278 LYS H . 51472 1 186 . 1 . 1 103 103 LYS N N 15 118.407 0.1 . . . . . . . 278 LYS N . 51472 1 187 . 1 . 1 104 104 ILE H H 1 8.616 0.02 . . . . . . . 279 ILE H . 51472 1 188 . 1 . 1 104 104 ILE N N 15 120.019 0.1 . . . . . . . 279 ILE N . 51472 1 189 . 1 . 1 105 105 PHE H H 1 8.249 0.02 . . . . . . . 280 PHE H . 51472 1 190 . 1 . 1 105 105 PHE N N 15 119.576 0.1 . . . . . . . 280 PHE N . 51472 1 191 . 1 . 1 106 106 TYR H H 1 8.480 0.02 . . . . . . . 281 TYR H . 51472 1 192 . 1 . 1 106 106 TYR N N 15 116.023 0.1 . . . . . . . 281 TYR N . 51472 1 193 . 1 . 1 107 107 MET H H 1 8.658 0.02 . . . . . . . 282 MET H . 51472 1 194 . 1 . 1 107 107 MET N N 15 122.130 0.1 . . . . . . . 282 MET N . 51472 1 195 . 1 . 1 108 108 LYS H H 1 8.147 0.02 . . . . . . . 283 LYS H . 51472 1 196 . 1 . 1 108 108 LYS N N 15 121.357 0.1 . . . . . . . 283 LYS N . 51472 1 197 . 1 . 1 109 109 LYS H H 1 8.347 0.02 . . . . . . . 284 LYS H . 51472 1 198 . 1 . 1 109 109 LYS N N 15 120.632 0.1 . . . . . . . 284 LYS N . 51472 1 199 . 1 . 1 110 110 ALA H H 1 7.481 0.02 . . . . . . . 285 ALA H . 51472 1 200 . 1 . 1 110 110 ALA N N 15 118.825 0.1 . . . . . . . 285 ALA N . 51472 1 201 . 1 . 1 111 111 GLU H H 1 7.501 0.02 . . . . . . . 286 GLU H . 51472 1 202 . 1 . 1 111 111 GLU N N 15 117.659 0.1 . . . . . . . 286 GLU N . 51472 1 203 . 1 . 1 112 112 ILE H H 1 7.836 0.02 . . . . . . . 287 ILE H . 51472 1 204 . 1 . 1 112 112 ILE N N 15 117.160 0.1 . . . . . . . 287 ILE N . 51472 1 205 . 1 . 1 113 113 GLU H H 1 8.130 0.02 . . . . . . . 288 GLU H . 51472 1 206 . 1 . 1 113 113 GLU N N 15 119.425 0.1 . . . . . . . 288 GLU N . 51472 1 207 . 1 . 1 114 114 HIS H H 1 7.832 0.02 . . . . . . . 289 HIS H . 51472 1 208 . 1 . 1 114 114 HIS N N 15 118.398 0.1 . . . . . . . 289 HIS N . 51472 1 209 . 1 . 1 115 115 HIS H H 1 7.953 0.02 . . . . . . . 290 HIS H . 51472 1 210 . 1 . 1 115 115 HIS N N 15 120.445 0.1 . . . . . . . 290 HIS N . 51472 1 211 . 1 . 1 116 116 GLU H H 1 8.068 0.02 . . . . . . . 291 GLU H . 51472 1 212 . 1 . 1 116 116 GLU N N 15 127.189 0.1 . . . . . . . 291 GLU N . 51472 1 stop_ save_