data_51334 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51334 _Entry.Title ; MDM2AD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-20 _Entry.Accession_date 2022-02-20 _Entry.Last_release_date 2022-02-21 _Entry.Original_release_date 2022-02-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 Qinyan Song . . . . 51334 2 Jan Rainey . K. . . 51334 3 Paul Liu . X.-.Q. . . 51334 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51334 heteronucl_NOEs 1 51334 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 247 51334 '15N chemical shifts' 81 51334 '1H chemical shifts' 81 51334 'heteronuclear NOE values' 83 51334 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-10-11 . original BMRB . 51334 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51332 'p53 DNA-binding domain' 51334 BMRB 51333 'p53 DBD in complex with MDM2 AD' 51334 BMRB 51335 'MDM2 AD in complex with p53 DBD' 51334 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51334 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35780910 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The MDMX acidic domain competes with the p53 transactivation domain for MDM2 N-terminal domain binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Mol. Cell Res.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Molecular cell research' _Citation.Journal_volume 1869 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2596 _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 119319 _Citation.Page_last 119319 _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 Qinyan Song Q. . . . 51334 1 2 Xiang-Qin Liu X. Q. . . 51334 1 3 Jan Rainey J. K. . . 51334 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51334 _Assembly.ID 1 _Assembly.Name MDM2AD _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 MDM2 1 $entity_1 . . yes native no no . . . 51334 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51334 _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 ; STGTPSNPDLDAGVSEHSGD WLDQDSVSDQFSVEFEVESL DSEDYSLSEEGQELSDEDDE VYQVTVYQAGESDTDSFEED PEISLA ; _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 86 _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 1 215 SER . 51334 1 2 216 THR . 51334 1 3 217 GLY . 51334 1 4 218 THR . 51334 1 5 219 PRO . 51334 1 6 220 SER . 51334 1 7 221 ASN . 51334 1 8 222 PRO . 51334 1 9 223 ASP . 51334 1 10 224 LEU . 51334 1 11 225 ASP . 51334 1 12 226 ALA . 51334 1 13 227 GLY . 51334 1 14 228 VAL . 51334 1 15 229 SER . 51334 1 16 230 GLU . 51334 1 17 231 HIS . 51334 1 18 232 SER . 51334 1 19 233 GLY . 51334 1 20 234 ASP . 51334 1 21 235 TRP . 51334 1 22 236 LEU . 51334 1 23 237 ASP . 51334 1 24 238 GLN . 51334 1 25 239 ASP . 51334 1 26 240 SER . 51334 1 27 241 VAL . 51334 1 28 242 SER . 51334 1 29 243 ASP . 51334 1 30 244 GLN . 51334 1 31 245 PHE . 51334 1 32 246 SER . 51334 1 33 247 VAL . 51334 1 34 248 GLU . 51334 1 35 249 PHE . 51334 1 36 250 GLU . 51334 1 37 251 VAL . 51334 1 38 252 GLU . 51334 1 39 253 SER . 51334 1 40 254 LEU . 51334 1 41 255 ASP . 51334 1 42 256 SER . 51334 1 43 257 GLU . 51334 1 44 258 ASP . 51334 1 45 259 TYR . 51334 1 46 260 SER . 51334 1 47 261 LEU . 51334 1 48 262 SER . 51334 1 49 263 GLU . 51334 1 50 264 GLU . 51334 1 51 265 GLY . 51334 1 52 266 GLN . 51334 1 53 267 GLU . 51334 1 54 268 LEU . 51334 1 55 269 SER . 51334 1 56 270 ASP . 51334 1 57 271 GLU . 51334 1 58 272 ASP . 51334 1 59 273 ASP . 51334 1 60 274 GLU . 51334 1 61 275 VAL . 51334 1 62 276 TYR . 51334 1 63 277 GLN . 51334 1 64 278 VAL . 51334 1 65 279 THR . 51334 1 66 280 VAL . 51334 1 67 281 TYR . 51334 1 68 282 GLN . 51334 1 69 283 ALA . 51334 1 70 284 GLY . 51334 1 71 285 GLU . 51334 1 72 286 SER . 51334 1 73 287 ASP . 51334 1 74 288 THR . 51334 1 75 289 ASP . 51334 1 76 290 SER . 51334 1 77 291 PHE . 51334 1 78 292 GLU . 51334 1 79 293 GLU . 51334 1 80 294 ASP . 51334 1 81 295 PRO . 51334 1 82 296 GLU . 51334 1 83 297 ILE . 51334 1 84 298 SER . 51334 1 85 299 LEU . 51334 1 86 300 ALA . 51334 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 51334 1 . THR 2 2 51334 1 . GLY 3 3 51334 1 . THR 4 4 51334 1 . PRO 5 5 51334 1 . SER 6 6 51334 1 . ASN 7 7 51334 1 . PRO 8 8 51334 1 . ASP 9 9 51334 1 . LEU 10 10 51334 1 . ASP 11 11 51334 1 . ALA 12 12 51334 1 . GLY 13 13 51334 1 . VAL 14 14 51334 1 . SER 15 15 51334 1 . GLU 16 16 51334 1 . HIS 17 17 51334 1 . SER 18 18 51334 1 . GLY 19 19 51334 1 . ASP 20 20 51334 1 . TRP 21 21 51334 1 . LEU 22 22 51334 1 . ASP 23 23 51334 1 . GLN 24 24 51334 1 . ASP 25 25 51334 1 . SER 26 26 51334 1 . VAL 27 27 51334 1 . SER 28 28 51334 1 . ASP 29 29 51334 1 . GLN 30 30 51334 1 . PHE 31 31 51334 1 . SER 32 32 51334 1 . VAL 33 33 51334 1 . GLU 34 34 51334 1 . PHE 35 35 51334 1 . GLU 36 36 51334 1 . VAL 37 37 51334 1 . GLU 38 38 51334 1 . SER 39 39 51334 1 . LEU 40 40 51334 1 . ASP 41 41 51334 1 . SER 42 42 51334 1 . GLU 43 43 51334 1 . ASP 44 44 51334 1 . TYR 45 45 51334 1 . SER 46 46 51334 1 . LEU 47 47 51334 1 . SER 48 48 51334 1 . GLU 49 49 51334 1 . GLU 50 50 51334 1 . GLY 51 51 51334 1 . GLN 52 52 51334 1 . GLU 53 53 51334 1 . LEU 54 54 51334 1 . SER 55 55 51334 1 . ASP 56 56 51334 1 . GLU 57 57 51334 1 . ASP 58 58 51334 1 . ASP 59 59 51334 1 . GLU 60 60 51334 1 . VAL 61 61 51334 1 . TYR 62 62 51334 1 . GLN 63 63 51334 1 . VAL 64 64 51334 1 . THR 65 65 51334 1 . VAL 66 66 51334 1 . TYR 67 67 51334 1 . GLN 68 68 51334 1 . ALA 69 69 51334 1 . GLY 70 70 51334 1 . GLU 71 71 51334 1 . SER 72 72 51334 1 . ASP 73 73 51334 1 . THR 74 74 51334 1 . ASP 75 75 51334 1 . SER 76 76 51334 1 . PHE 77 77 51334 1 . GLU 78 78 51334 1 . GLU 79 79 51334 1 . ASP 80 80 51334 1 . PRO 81 81 51334 1 . GLU 82 82 51334 1 . ILE 83 83 51334 1 . SER 84 84 51334 1 . LEU 85 85 51334 1 . ALA 86 86 51334 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 51334 _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 . . . . . . . . . . . MDM2 . 51334 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 51334 _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 BL21 DE3 . plasmid . . pET-32 . . . 51334 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51334 _Sample.ID 1 _Sample.Name MDM2AD _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MDM2AD '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 800 . . uM . . . . 51334 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51334 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51334 1 4 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51334 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 51334 1 6 'sodium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 51334 1 7 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51334 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 51334 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR condition' _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' 82 . mM 51334 1 pH 7.0 . pH 51334 1 pressure 1 . atm 51334 1 temperature 293K . K 51334 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51334 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51334 1 'data analysis' . 51334 1 'peak picking' . 51334 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51334 _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 . 51334 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51334 _Software.ID 3 _Software.Type . _Software.Name VNMRJ _Software.Version 4.2A _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51334 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 51334 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 500 MHz INOVA spectrometer equipped with an HCN room temperature probe with Z-gradient' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51334 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51334 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 51334 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name MDM2AD _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 . . . . . 51334 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51334 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51334 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 51334 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MDM2 AD' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 51334 1 2 '2D 1H-15N HSQC' . . . 51334 1 3 '3D HNCACB' . . . 51334 1 4 '3D CBCA(CO)NH' . . . 51334 1 5 '3D HNCO' . . . 51334 1 6 '3D HN(CA)CO' . . . 51334 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51334 1 2 $software_2 . . 51334 1 3 $software_3 . . 51334 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 GLY H H 1 8.534 0.003 . . . . . . . 217 G HN . 51334 1 2 . 1 . 1 3 3 GLY C C 13 173.915 0.078 . . . . . . . 217 G C . 51334 1 3 . 1 . 1 3 3 GLY CA C 13 45.120 0.137 . . . . . . . 217 G CA . 51334 1 4 . 1 . 1 3 3 GLY N N 15 111.563 0.017 . . . . . . . 217 G N . 51334 1 5 . 1 . 1 4 4 THR H H 1 8.142 0.001 . . . . . . . 218 T HN . 51334 1 6 . 1 . 1 4 4 THR C C 13 173.010 0.078 . . . . . . . 218 T C . 51334 1 7 . 1 . 1 4 4 THR CA C 13 59.718 0.137 . . . . . . . 218 T CA . 51334 1 8 . 1 . 1 4 4 THR CB C 13 69.689 0.137 . . . . . . . 218 T CB . 51334 1 9 . 1 . 1 4 4 THR N N 15 116.600 0.009 . . . . . . . 218 T N . 51334 1 10 . 1 . 1 5 5 PRO C C 13 176.920 0.078 . . . . . . . 219 P C . 51334 1 11 . 1 . 1 5 5 PRO CA C 13 63.404 0.137 . . . . . . . 219 P CA . 51334 1 12 . 1 . 1 5 5 PRO CB C 13 32.125 0.137 . . . . . . . 219 P CB . 51334 1 13 . 1 . 1 6 6 SER H H 1 8.418 0.001 . . . . . . . 220 S HN . 51334 1 14 . 1 . 1 6 6 SER C C 13 173.924 0.078 . . . . . . . 220 S C . 51334 1 15 . 1 . 1 6 6 SER CA C 13 58.326 0.138 . . . . . . . 220 S CA . 51334 1 16 . 1 . 1 6 6 SER CB C 13 63.843 0.138 . . . . . . . 220 S CB . 51334 1 17 . 1 . 1 6 6 SER N N 15 116.106 0.022 . . . . . . . 220 S N . 51334 1 18 . 1 . 1 7 7 ASN H H 1 8.427 0.001 . . . . . . . 221 N HN . 51334 1 19 . 1 . 1 7 7 ASN C C 13 173.486 0.078 . . . . . . . 221 N C . 51334 1 20 . 1 . 1 7 7 ASN CA C 13 51.166 0.137 . . . . . . . 221 N CA . 51334 1 21 . 1 . 1 7 7 ASN CB C 13 39.012 0.137 . . . . . . . 221 N CB . 51334 1 22 . 1 . 1 7 7 ASN N N 15 121.117 0.010 . . . . . . . 221 N N . 51334 1 23 . 1 . 1 8 8 PRO C C 13 176.735 0.078 . . . . . . . 222 P C . 51334 1 24 . 1 . 1 8 8 PRO CA C 13 63.707 0.137 . . . . . . . 222 P CA . 51334 1 25 . 1 . 1 8 8 PRO CB C 13 32.159 0.137 . . . . . . . 222 P CB . 51334 1 26 . 1 . 1 9 9 ASP H H 1 8.266 0.001 . . . . . . . 223 D HN . 51334 1 27 . 1 . 1 9 9 ASP C C 13 176.528 0.078 . . . . . . . 223 D C . 51334 1 28 . 1 . 1 9 9 ASP CA C 13 54.628 0.137 . . . . . . . 223 D CA . 51334 1 29 . 1 . 1 9 9 ASP CB C 13 40.922 0.137 . . . . . . . 223 D CB . 51334 1 30 . 1 . 1 9 9 ASP N N 15 119.365 0.024 . . . . . . . 223 D N . 51334 1 31 . 1 . 1 10 10 LEU H H 1 7.962 0.002 . . . . . . . 224 L HN . 51334 1 32 . 1 . 1 10 10 LEU C C 13 177.336 0.078 . . . . . . . 224 L C . 51334 1 33 . 1 . 1 10 10 LEU CA C 13 55.417 0.137 . . . . . . . 224 L CA . 51334 1 34 . 1 . 1 10 10 LEU CB C 13 42.358 0.137 . . . . . . . 224 L CB . 51334 1 35 . 1 . 1 10 10 LEU N N 15 122.032 0.009 . . . . . . . 224 L N . 51334 1 36 . 1 . 1 11 11 ASP H H 1 8.255 0.001 . . . . . . . 225 D HN . 51334 1 37 . 1 . 1 11 11 ASP C C 13 176.184 0.078 . . . . . . . 225 D C . 51334 1 38 . 1 . 1 11 11 ASP CA C 13 54.559 0.137 . . . . . . . 225 D CA . 51334 1 39 . 1 . 1 11 11 ASP CB C 13 41.195 0.137 . . . . . . . 225 D CB . 51334 1 40 . 1 . 1 11 11 ASP N N 15 120.979 0.013 . . . . . . . 225 D N . 51334 1 41 . 1 . 1 12 12 ALA H H 1 8.173 0.001 . . . . . . . 226 A HN . 51334 1 42 . 1 . 1 12 12 ALA C C 13 178.427 0.078 . . . . . . . 226 A C . 51334 1 43 . 1 . 1 12 12 ALA CA C 13 52.937 0.137 . . . . . . . 226 A CA . 51334 1 44 . 1 . 1 12 12 ALA CB C 13 19.131 0.137 . . . . . . . 226 A CB . 51334 1 45 . 1 . 1 12 12 ALA N N 15 124.599 0.025 . . . . . . . 226 A N . 51334 1 46 . 1 . 1 13 13 GLY H H 1 8.407 0.001 . . . . . . . 227 G HN . 51334 1 47 . 1 . 1 13 13 GLY C C 13 174.332 0.078 . . . . . . . 227 G C . 51334 1 48 . 1 . 1 13 13 GLY CA C 13 45.423 0.137 . . . . . . . 227 G CA . 51334 1 49 . 1 . 1 13 13 GLY N N 15 107.818 0.002 . . . . . . . 227 G N . 51334 1 50 . 1 . 1 14 14 VAL H H 1 7.925 0.002 . . . . . . . 228 V HN . 51334 1 51 . 1 . 1 14 14 VAL C C 13 176.392 0.078 . . . . . . . 228 V C . 51334 1 52 . 1 . 1 14 14 VAL CA C 13 62.301 0.137 . . . . . . . 228 V CA . 51334 1 53 . 1 . 1 14 14 VAL CB C 13 32.818 0.137 . . . . . . . 228 V CB . 51334 1 54 . 1 . 1 14 14 VAL N N 15 119.129 0.016 . . . . . . . 228 V N . 51334 1 55 . 1 . 1 15 15 SER H H 1 8.412 0.001 . . . . . . . 229 S HN . 51334 1 56 . 1 . 1 15 15 SER C C 13 174.513 0.078 . . . . . . . 229 S C . 51334 1 57 . 1 . 1 15 15 SER CA C 13 58.243 0.137 . . . . . . . 229 S CA . 51334 1 58 . 1 . 1 15 15 SER CB C 13 63.862 0.137 . . . . . . . 229 S CB . 51334 1 59 . 1 . 1 15 15 SER N N 15 119.386 0.019 . . . . . . . 229 S N . 51334 1 60 . 1 . 1 16 16 GLU H H 1 8.457 0.001 . . . . . . . 230 E HN . 51334 1 61 . 1 . 1 16 16 GLU C C 13 176.158 0.078 . . . . . . . 230 E C . 51334 1 62 . 1 . 1 16 16 GLU CA C 13 56.694 0.137 . . . . . . . 230 E CA . 51334 1 63 . 1 . 1 16 16 GLU CB C 13 30.243 0.137 . . . . . . . 230 E CB . 51334 1 64 . 1 . 1 16 16 GLU N N 15 123.034 0.015 . . . . . . . 230 E N . 51334 1 65 . 1 . 1 17 17 HIS H H 1 8.369 0.001 . . . . . . . 231 H HN . 51334 1 66 . 1 . 1 17 17 HIS C C 13 174.836 0.078 . . . . . . . 231 H C . 51334 1 67 . 1 . 1 17 17 HIS CA C 13 55.463 0.137 . . . . . . . 231 H CA . 51334 1 68 . 1 . 1 17 17 HIS CB C 13 30.025 0.137 . . . . . . . 231 H CB . 51334 1 69 . 1 . 1 17 17 HIS N N 15 119.637 0.009 . . . . . . . 231 H N . 51334 1 70 . 1 . 1 18 18 SER H H 1 8.330 0.000 . . . . . . . 232 S HN . 51334 1 71 . 1 . 1 18 18 SER C C 13 175.007 0.078 . . . . . . . 232 S C . 51334 1 72 . 1 . 1 18 18 SER CA C 13 58.513 0.137 . . . . . . . 232 S CA . 51334 1 73 . 1 . 1 18 18 SER CB C 13 63.847 0.137 . . . . . . . 232 S CB . 51334 1 74 . 1 . 1 18 18 SER N N 15 117.666 0.025 . . . . . . . 232 S N . 51334 1 75 . 1 . 1 19 19 GLY H H 1 8.451 0.001 . . . . . . . 233 G HN . 51334 1 76 . 1 . 1 19 19 GLY C C 13 173.926 0.078 . . . . . . . 233 G C . 51334 1 77 . 1 . 1 19 19 GLY CA C 13 45.412 0.137 . . . . . . . 233 G CA . 51334 1 78 . 1 . 1 19 19 GLY N N 15 110.818 0.002 . . . . . . . 233 G N . 51334 1 79 . 1 . 1 20 20 ASP H H 1 8.191 0.001 . . . . . . . 234 D HN . 51334 1 80 . 1 . 1 20 20 ASP C C 13 176.101 0.078 . . . . . . . 234 D C . 51334 1 81 . 1 . 1 20 20 ASP CA C 13 54.450 0.137 . . . . . . . 234 D CA . 51334 1 82 . 1 . 1 20 20 ASP CB C 13 40.979 0.137 . . . . . . . 234 D CB . 51334 1 83 . 1 . 1 20 20 ASP N N 15 120.455 0.042 . . . . . . . 234 D N . 51334 1 84 . 1 . 1 21 21 TRP H H 1 8.032 0.000 . . . . . . . 235 W HN . 51334 1 85 . 1 . 1 21 21 TRP C C 13 175.938 0.078 . . . . . . . 235 W C . 51334 1 86 . 1 . 1 21 21 TRP CA C 13 57.496 0.138 . . . . . . . 235 W CA . 51334 1 87 . 1 . 1 21 21 TRP CB C 13 29.347 0.138 . . . . . . . 235 W CB . 51334 1 88 . 1 . 1 21 21 TRP N N 15 121.284 0.026 . . . . . . . 235 W N . 51334 1 89 . 1 . 1 22 22 LEU H H 1 7.878 0.000 . . . . . . . 236 L HN . 51334 1 90 . 1 . 1 22 22 LEU C C 13 176.540 0.078 . . . . . . . 236 L C . 51334 1 91 . 1 . 1 22 22 LEU CA C 13 54.911 0.137 . . . . . . . 236 L CA . 51334 1 92 . 1 . 1 22 22 LEU CB C 13 42.659 0.137 . . . . . . . 236 L CB . 51334 1 93 . 1 . 1 22 22 LEU N N 15 124.165 0.040 . . . . . . . 236 L N . 51334 1 94 . 1 . 1 23 23 ASP H H 1 8.135 0.001 . . . . . . . 237 D HN . 51334 1 95 . 1 . 1 23 23 ASP C C 13 176.370 0.078 . . . . . . . 237 D C . 51334 1 96 . 1 . 1 23 23 ASP CA C 13 54.283 0.137 . . . . . . . 237 D CA . 51334 1 97 . 1 . 1 23 23 ASP CB C 13 41.005 0.137 . . . . . . . 237 D CB . 51334 1 98 . 1 . 1 23 23 ASP N N 15 121.327 0.003 . . . . . . . 237 D N . 51334 1 99 . 1 . 1 24 24 GLN H H 1 8.282 0.001 . . . . . . . 238 Q HN . 51334 1 100 . 1 . 1 24 24 GLN C C 13 175.978 0.078 . . . . . . . 238 Q C . 51334 1 101 . 1 . 1 24 24 GLN CA C 13 56.093 0.137 . . . . . . . 238 Q CA . 51334 1 102 . 1 . 1 24 24 GLN CB C 13 29.505 0.137 . . . . . . . 238 Q CB . 51334 1 103 . 1 . 1 24 24 GLN N N 15 120.860 0.009 . . . . . . . 238 Q N . 51334 1 104 . 1 . 1 25 25 ASP H H 1 8.416 0.000 . . . . . . . 239 D HN . 51334 1 105 . 1 . 1 25 25 ASP C C 13 176.414 0.078 . . . . . . . 239 D C . 51334 1 106 . 1 . 1 25 25 ASP CA C 13 54.810 0.137 . . . . . . . 239 D CA . 51334 1 107 . 1 . 1 25 25 ASP CB C 13 41.139 0.137 . . . . . . . 239 D CB . 51334 1 108 . 1 . 1 25 25 ASP N N 15 121.086 0.004 . . . . . . . 239 D N . 51334 1 109 . 1 . 1 26 26 SER H H 1 8.151 0.002 . . . . . . . 240 S HN . 51334 1 110 . 1 . 1 26 26 SER C C 13 174.588 0.078 . . . . . . . 240 S C . 51334 1 111 . 1 . 1 26 26 SER CA C 13 58.477 0.137 . . . . . . . 240 S CA . 51334 1 112 . 1 . 1 26 26 SER CB C 13 63.891 0.137 . . . . . . . 240 S CB . 51334 1 113 . 1 . 1 26 26 SER N N 15 115.889 0.019 . . . . . . . 240 S N . 51334 1 114 . 1 . 1 27 27 VAL H H 1 8.118 0.000 . . . . . . . 241 V HN . 51334 1 115 . 1 . 1 27 27 VAL C C 13 176.352 0.078 . . . . . . . 241 V C . 51334 1 116 . 1 . 1 27 27 VAL CA C 13 62.307 0.137 . . . . . . . 241 V CA . 51334 1 117 . 1 . 1 27 27 VAL CB C 13 32.772 0.137 . . . . . . . 241 V CB . 51334 1 118 . 1 . 1 27 27 VAL N N 15 121.502 0.012 . . . . . . . 241 V N . 51334 1 119 . 1 . 1 28 28 SER H H 1 8.361 0.000 . . . . . . . 242 S HN . 51334 1 120 . 1 . 1 28 28 SER C C 13 174.453 0.078 . . . . . . . 242 S C . 51334 1 121 . 1 . 1 28 28 SER CA C 13 58.368 0.137 . . . . . . . 242 S CA . 51334 1 122 . 1 . 1 28 28 SER CB C 13 63.855 0.137 . . . . . . . 242 S CB . 51334 1 123 . 1 . 1 28 28 SER N N 15 119.250 0.012 . . . . . . . 242 S N . 51334 1 124 . 1 . 1 29 29 ASP H H 1 8.360 0.001 . . . . . . . 243 D HN . 51334 1 125 . 1 . 1 29 29 ASP C C 13 176.319 0.078 . . . . . . . 243 D C . 51334 1 126 . 1 . 1 29 29 ASP CA C 13 54.427 0.137 . . . . . . . 243 D CA . 51334 1 127 . 1 . 1 29 29 ASP CB C 13 41.069 0.137 . . . . . . . 243 D CB . 51334 1 128 . 1 . 1 29 29 ASP N N 15 122.725 0.016 . . . . . . . 243 D N . 51334 1 129 . 1 . 1 30 30 GLN H H 1 8.231 0.001 . . . . . . . 244 Q HN . 51334 1 130 . 1 . 1 30 30 GLN C C 13 175.684 0.078 . . . . . . . 244 Q C . 51334 1 131 . 1 . 1 30 30 GLN CA C 13 56.041 0.137 . . . . . . . 244 Q CA . 51334 1 132 . 1 . 1 30 30 GLN CB C 13 29.270 0.137 . . . . . . . 244 Q CB . 51334 1 133 . 1 . 1 30 30 GLN N N 15 120.052 0.005 . . . . . . . 244 Q N . 51334 1 134 . 1 . 1 31 31 PHE H H 1 8.187 0.002 . . . . . . . 245 F HN . 51334 1 135 . 1 . 1 31 31 PHE C C 13 175.659 0.078 . . . . . . . 245 F C . 51334 1 136 . 1 . 1 31 31 PHE CA C 13 57.614 0.137 . . . . . . . 245 F CA . 51334 1 137 . 1 . 1 31 31 PHE CB C 13 39.507 0.137 . . . . . . . 245 F CB . 51334 1 138 . 1 . 1 31 31 PHE N N 15 120.641 0.020 . . . . . . . 245 F N . 51334 1 139 . 1 . 1 32 32 SER H H 1 8.135 0.003 . . . . . . . 246 S HN . 51334 1 140 . 1 . 1 32 32 SER C C 13 174.219 0.078 . . . . . . . 246 S C . 51334 1 141 . 1 . 1 32 32 SER CA C 13 58.117 0.137 . . . . . . . 246 S CA . 51334 1 142 . 1 . 1 32 32 SER CB C 13 63.869 0.137 . . . . . . . 246 S CB . 51334 1 143 . 1 . 1 32 32 SER N N 15 117.575 0.033 . . . . . . . 246 S N . 51334 1 144 . 1 . 1 33 33 VAL H H 1 8.142 0.002 . . . . . . . 247 V HN . 51334 1 145 . 1 . 1 33 33 VAL C C 13 175.937 0.078 . . . . . . . 247 V C . 51334 1 146 . 1 . 1 33 33 VAL CA C 13 62.211 0.137 . . . . . . . 247 V CA . 51334 1 147 . 1 . 1 33 33 VAL CB C 13 32.850 0.137 . . . . . . . 247 V CB . 51334 1 148 . 1 . 1 33 33 VAL N N 15 121.656 0.017 . . . . . . . 247 V N . 51334 1 149 . 1 . 1 34 34 GLU H H 1 8.375 0.001 . . . . . . . 248 E HN . 51334 1 150 . 1 . 1 34 34 GLU C C 13 175.936 0.078 . . . . . . . 248 E C . 51334 1 151 . 1 . 1 34 34 GLU CA C 13 56.472 0.137 . . . . . . . 248 E CA . 51334 1 152 . 1 . 1 34 34 GLU CB C 13 30.411 0.137 . . . . . . . 248 E CB . 51334 1 153 . 1 . 1 34 34 GLU N N 15 124.138 0.007 . . . . . . . 248 E N . 51334 1 154 . 1 . 1 35 35 PHE H H 1 8.133 0.000 . . . . . . . 249 F HN . 51334 1 155 . 1 . 1 35 35 PHE C C 13 175.294 0.078 . . . . . . . 249 F C . 51334 1 156 . 1 . 1 35 35 PHE CA C 13 57.394 0.137 . . . . . . . 249 F CA . 51334 1 157 . 1 . 1 35 35 PHE CB C 13 39.913 0.137 . . . . . . . 249 F CB . 51334 1 158 . 1 . 1 35 35 PHE N N 15 120.939 0.017 . . . . . . . 249 F N . 51334 1 159 . 1 . 1 36 36 GLU H H 1 8.336 0.001 . . . . . . . 250 E HN . 51334 1 160 . 1 . 1 36 36 GLU C C 13 175.995 0.078 . . . . . . . 250 E C . 51334 1 161 . 1 . 1 36 36 GLU CA C 13 56.193 0.137 . . . . . . . 250 E CA . 51334 1 162 . 1 . 1 36 36 GLU CB C 13 30.482 0.137 . . . . . . . 250 E CB . 51334 1 163 . 1 . 1 36 36 GLU N N 15 123.147 0.018 . . . . . . . 250 E N . 51334 1 164 . 1 . 1 37 37 VAL H H 1 8.236 0.001 . . . . . . . 251 V HN . 51334 1 165 . 1 . 1 37 37 VAL C C 13 176.137 0.078 . . . . . . . 251 V C . 51334 1 166 . 1 . 1 37 37 VAL CA C 13 62.215 0.137 . . . . . . . 251 V CA . 51334 1 167 . 1 . 1 37 37 VAL CB C 13 32.963 0.137 . . . . . . . 251 V CB . 51334 1 168 . 1 . 1 37 37 VAL N N 15 121.934 0.016 . . . . . . . 251 V N . 51334 1 169 . 1 . 1 38 38 GLU H H 1 8.565 0.002 . . . . . . . 252 E HN . 51334 1 170 . 1 . 1 38 38 GLU C C 13 176.327 0.078 . . . . . . . 252 E C . 51334 1 171 . 1 . 1 38 38 GLU CA C 13 56.594 0.137 . . . . . . . 252 E CA . 51334 1 172 . 1 . 1 38 38 GLU CB C 13 30.516 0.137 . . . . . . . 252 E CB . 51334 1 173 . 1 . 1 38 38 GLU N N 15 125.226 0.017 . . . . . . . 252 E N . 51334 1 174 . 1 . 1 39 39 SER H H 1 8.438 0.000 . . . . . . . 253 S HN . 51334 1 175 . 1 . 1 39 39 SER C C 13 174.400 0.078 . . . . . . . 253 S C . 51334 1 176 . 1 . 1 39 39 SER CA C 13 57.917 0.137 . . . . . . . 253 S CA . 51334 1 177 . 1 . 1 39 39 SER CB C 13 63.748 0.137 . . . . . . . 253 S CB . 51334 1 178 . 1 . 1 39 39 SER N N 15 117.721 0.011 . . . . . . . 253 S N . 51334 1 179 . 1 . 1 40 40 LEU H H 1 8.408 0.001 . . . . . . . 254 L HN . 51334 1 180 . 1 . 1 40 40 LEU C C 13 177.169 0.078 . . . . . . . 254 L C . 51334 1 181 . 1 . 1 40 40 LEU CA C 13 55.032 0.137 . . . . . . . 254 L CA . 51334 1 182 . 1 . 1 40 40 LEU CB C 13 42.415 0.137 . . . . . . . 254 L CB . 51334 1 183 . 1 . 1 40 40 LEU N N 15 125.019 0.019 . . . . . . . 254 L N . 51334 1 184 . 1 . 1 41 41 ASP H H 1 8.385 0.001 . . . . . . . 255 D HN . 51334 1 185 . 1 . 1 41 41 ASP C C 13 176.295 0.078 . . . . . . . 255 D C . 51334 1 186 . 1 . 1 41 41 ASP CA C 13 54.378 0.137 . . . . . . . 255 D CA . 51334 1 187 . 1 . 1 41 41 ASP CB C 13 41.226 0.137 . . . . . . . 255 D CB . 51334 1 188 . 1 . 1 41 41 ASP N N 15 121.548 0.007 . . . . . . . 255 D N . 51334 1 189 . 1 . 1 42 42 SER H H 1 8.244 0.001 . . . . . . . 256 S HN . 51334 1 190 . 1 . 1 42 42 SER C C 13 174.635 0.078 . . . . . . . 256 S C . 51334 1 191 . 1 . 1 42 42 SER CA C 13 58.347 0.137 . . . . . . . 256 S CA . 51334 1 192 . 1 . 1 42 42 SER CB C 13 63.916 0.137 . . . . . . . 256 S CB . 51334 1 193 . 1 . 1 42 42 SER N N 15 116.258 0.010 . . . . . . . 256 S N . 51334 1 194 . 1 . 1 43 43 GLU H H 1 8.438 0.002 . . . . . . . 257 E HN . 51334 1 195 . 1 . 1 43 43 GLU C C 13 175.817 0.078 . . . . . . . 257 E C . 51334 1 196 . 1 . 1 43 43 GLU CA C 13 56.546 0.137 . . . . . . . 257 E CA . 51334 1 197 . 1 . 1 43 43 GLU CB C 13 30.281 0.137 . . . . . . . 257 E CB . 51334 1 198 . 1 . 1 43 43 GLU N N 15 122.812 0.008 . . . . . . . 257 E N . 51334 1 199 . 1 . 1 44 44 ASP H H 1 8.260 0.001 . . . . . . . 258 D HN . 51334 1 200 . 1 . 1 44 44 ASP C C 13 176.112 0.078 . . . . . . . 258 D C . 51334 1 201 . 1 . 1 44 44 ASP CA C 13 54.071 0.137 . . . . . . . 258 D CA . 51334 1 202 . 1 . 1 44 44 ASP CB C 13 41.136 0.137 . . . . . . . 258 D CB . 51334 1 203 . 1 . 1 44 44 ASP N N 15 121.145 0.020 . . . . . . . 258 D N . 51334 1 204 . 1 . 1 45 45 TYR H H 1 8.185 0.002 . . . . . . . 259 Y HN . 51334 1 205 . 1 . 1 45 45 TYR C C 13 176.112 0.078 . . . . . . . 259 Y C . 51334 1 206 . 1 . 1 45 45 TYR CA C 13 57.976 0.137 . . . . . . . 259 Y CA . 51334 1 207 . 1 . 1 45 45 TYR CB C 13 38.470 0.137 . . . . . . . 259 Y CB . 51334 1 208 . 1 . 1 45 45 TYR N N 15 122.172 0.021 . . . . . . . 259 Y N . 51334 1 209 . 1 . 1 46 46 SER H H 1 8.301 0.001 . . . . . . . 260 S HN . 51334 1 210 . 1 . 1 46 46 SER C C 13 174.401 0.078 . . . . . . . 260 S C . 51334 1 211 . 1 . 1 46 46 SER CA C 13 58.721 0.137 . . . . . . . 260 S CA . 51334 1 212 . 1 . 1 46 46 SER CB C 13 63.771 0.137 . . . . . . . 260 S CB . 51334 1 213 . 1 . 1 46 46 SER N N 15 117.712 0.024 . . . . . . . 260 S N . 51334 1 214 . 1 . 1 47 47 LEU H H 1 8.144 0.001 . . . . . . . 261 L HN . 51334 1 215 . 1 . 1 47 47 LEU C C 13 177.460 0.078 . . . . . . . 261 L C . 51334 1 216 . 1 . 1 47 47 LEU CA C 13 55.164 0.137 . . . . . . . 261 L CA . 51334 1 217 . 1 . 1 47 47 LEU CB C 13 42.263 0.137 . . . . . . . 261 L CB . 51334 1 218 . 1 . 1 47 47 LEU N N 15 123.925 0.005 . . . . . . . 261 L N . 51334 1 219 . 1 . 1 48 48 SER H H 1 8.253 0.001 . . . . . . . 262 S HN . 51334 1 220 . 1 . 1 48 48 SER C C 13 174.613 0.078 . . . . . . . 262 S C . 51334 1 221 . 1 . 1 48 48 SER CA C 13 58.277 0.137 . . . . . . . 262 S CA . 51334 1 222 . 1 . 1 48 48 SER CB C 13 63.924 0.137 . . . . . . . 262 S CB . 51334 1 223 . 1 . 1 48 48 SER N N 15 116.723 0.020 . . . . . . . 262 S N . 51334 1 224 . 1 . 1 49 49 GLU H H 1 8.493 0.001 . . . . . . . 263 E HN . 51334 1 225 . 1 . 1 49 49 GLU C C 13 176.505 0.078 . . . . . . . 263 E C . 51334 1 226 . 1 . 1 49 49 GLU CA C 13 56.550 0.137 . . . . . . . 263 E CA . 51334 1 227 . 1 . 1 49 49 GLU CB C 13 30.379 0.137 . . . . . . . 263 E CB . 51334 1 228 . 1 . 1 49 49 GLU N N 15 123.213 0.010 . . . . . . . 263 E N . 51334 1 229 . 1 . 1 50 50 GLU H H 1 8.450 0.000 . . . . . . . 264 E HN . 51334 1 230 . 1 . 1 50 50 GLU C C 13 177.170 0.078 . . . . . . . 264 E C . 51334 1 231 . 1 . 1 50 50 GLU CA C 13 56.866 0.137 . . . . . . . 264 E CA . 51334 1 232 . 1 . 1 50 50 GLU CB C 13 30.347 0.137 . . . . . . . 264 E CB . 51334 1 233 . 1 . 1 50 50 GLU N N 15 121.969 0.018 . . . . . . . 264 E N . 51334 1 234 . 1 . 1 51 51 GLY H H 1 8.523 0.000 . . . . . . . 265 G HN . 51334 1 235 . 1 . 1 51 51 GLY C C 13 174.154 0.078 . . . . . . . 265 G C . 51334 1 236 . 1 . 1 51 51 GLY CA C 13 45.410 0.137 . . . . . . . 265 G CA . 51334 1 237 . 1 . 1 51 51 GLY N N 15 110.345 0.003 . . . . . . . 265 G N . 51334 1 238 . 1 . 1 52 52 GLN H H 1 8.198 0.000 . . . . . . . 266 Q HN . 51334 1 239 . 1 . 1 52 52 GLN C C 13 175.876 0.078 . . . . . . . 266 Q C . 51334 1 240 . 1 . 1 52 52 GLN CA C 13 55.559 0.137 . . . . . . . 266 Q CA . 51334 1 241 . 1 . 1 52 52 GLN CB C 13 29.840 0.137 . . . . . . . 266 Q CB . 51334 1 242 . 1 . 1 52 52 GLN N N 15 119.745 0.010 . . . . . . . 266 Q N . 51334 1 243 . 1 . 1 53 53 GLU H H 1 8.610 0.000 . . . . . . . 267 E HN . 51334 1 244 . 1 . 1 53 53 GLU C C 13 176.290 0.078 . . . . . . . 267 E C . 51334 1 245 . 1 . 1 53 53 GLU CA C 13 56.475 0.137 . . . . . . . 267 E CA . 51334 1 246 . 1 . 1 53 53 GLU CB C 13 30.099 0.137 . . . . . . . 267 E CB . 51334 1 247 . 1 . 1 53 53 GLU N N 15 122.717 0.023 . . . . . . . 267 E N . 51334 1 248 . 1 . 1 54 54 LEU H H 1 8.401 0.002 . . . . . . . 268 L HN . 51334 1 249 . 1 . 1 54 54 LEU C C 13 177.255 0.078 . . . . . . . 268 L C . 51334 1 250 . 1 . 1 54 54 LEU CA C 13 54.913 0.137 . . . . . . . 268 L CA . 51334 1 251 . 1 . 1 54 54 LEU CB C 13 42.501 0.137 . . . . . . . 268 L CB . 51334 1 252 . 1 . 1 54 54 LEU N N 15 124.191 0.006 . . . . . . . 268 L N . 51334 1 253 . 1 . 1 55 55 SER H H 1 8.457 0.001 . . . . . . . 269 S HN . 51334 1 254 . 1 . 1 55 55 SER C C 13 174.297 0.078 . . . . . . . 269 S C . 51334 1 255 . 1 . 1 55 55 SER CA C 13 57.842 0.137 . . . . . . . 269 S CA . 51334 1 256 . 1 . 1 55 55 SER CB C 13 64.100 0.137 . . . . . . . 269 S CB . 51334 1 257 . 1 . 1 55 55 SER N N 15 117.388 0.008 . . . . . . . 269 S N . 51334 1 258 . 1 . 1 56 56 ASP H H 1 8.494 0.001 . . . . . . . 270 D HN . 51334 1 259 . 1 . 1 56 56 ASP C C 13 176.410 0.078 . . . . . . . 270 D C . 51334 1 260 . 1 . 1 56 56 ASP CA C 13 54.452 0.137 . . . . . . . 270 D CA . 51334 1 261 . 1 . 1 56 56 ASP CB C 13 41.275 0.137 . . . . . . . 270 D CB . 51334 1 262 . 1 . 1 56 56 ASP N N 15 123.275 0.030 . . . . . . . 270 D N . 51334 1 263 . 1 . 1 57 57 GLU H H 1 8.384 0.000 . . . . . . . 271 E HN . 51334 1 264 . 1 . 1 57 57 GLU C C 13 176.301 0.078 . . . . . . . 271 E C . 51334 1 265 . 1 . 1 57 57 GLU CA C 13 56.634 0.137 . . . . . . . 271 E CA . 51334 1 266 . 1 . 1 57 57 GLU CB C 13 30.434 0.137 . . . . . . . 271 E CB . 51334 1 267 . 1 . 1 57 57 GLU N N 15 120.888 0.011 . . . . . . . 271 E N . 51334 1 268 . 1 . 1 58 58 ASP H H 1 8.364 0.002 . . . . . . . 272 D HN . 51334 1 269 . 1 . 1 58 58 ASP C C 13 176.491 0.078 . . . . . . . 272 D C . 51334 1 270 . 1 . 1 58 58 ASP CA C 13 54.437 0.137 . . . . . . . 272 D CA . 51334 1 271 . 1 . 1 58 58 ASP CB C 13 41.302 0.137 . . . . . . . 272 D CB . 51334 1 272 . 1 . 1 58 58 ASP N N 15 121.499 0.010 . . . . . . . 272 D N . 51334 1 273 . 1 . 1 59 59 ASP H H 1 8.283 0.001 . . . . . . . 273 D HN . 51334 1 274 . 1 . 1 59 59 ASP C C 13 176.505 0.078 . . . . . . . 273 D C . 51334 1 275 . 1 . 1 59 59 ASP CA C 13 54.538 0.137 . . . . . . . 273 D CA . 51334 1 276 . 1 . 1 59 59 ASP CB C 13 41.316 0.137 . . . . . . . 273 D CB . 51334 1 277 . 1 . 1 59 59 ASP N N 15 121.386 0.010 . . . . . . . 273 D N . 51334 1 278 . 1 . 1 60 60 GLU H H 1 8.365 0.000 . . . . . . . 274 E HN . 51334 1 279 . 1 . 1 60 60 GLU C C 13 176.107 0.078 . . . . . . . 274 E C . 51334 1 280 . 1 . 1 60 60 GLU CA C 13 56.839 0.137 . . . . . . . 274 E CA . 51334 1 281 . 1 . 1 60 60 GLU CB C 13 30.220 0.137 . . . . . . . 274 E CB . 51334 1 282 . 1 . 1 60 60 GLU N N 15 121.500 0.021 . . . . . . . 274 E N . 51334 1 283 . 1 . 1 61 61 VAL H H 1 8.089 0.001 . . . . . . . 275 V HN . 51334 1 284 . 1 . 1 61 61 VAL C C 13 176.048 0.078 . . . . . . . 275 V C . 51334 1 285 . 1 . 1 61 61 VAL CA C 13 62.646 0.137 . . . . . . . 275 V CA . 51334 1 286 . 1 . 1 61 61 VAL CB C 13 32.604 0.137 . . . . . . . 275 V CB . 51334 1 287 . 1 . 1 61 61 VAL N N 15 121.110 0.030 . . . . . . . 275 V N . 51334 1 288 . 1 . 1 62 62 TYR H H 1 8.211 0.001 . . . . . . . 276 Y HN . 51334 1 289 . 1 . 1 62 62 TYR C C 13 175.582 0.078 . . . . . . . 276 Y C . 51334 1 290 . 1 . 1 62 62 TYR CA C 13 57.949 0.137 . . . . . . . 276 Y CA . 51334 1 291 . 1 . 1 62 62 TYR CB C 13 38.796 0.137 . . . . . . . 276 Y CB . 51334 1 292 . 1 . 1 62 62 TYR N N 15 124.097 0.004 . . . . . . . 276 Y N . 51334 1 293 . 1 . 1 63 63 GLN H H 1 8.184 0.000 . . . . . . . 277 Q HN . 51334 1 294 . 1 . 1 63 63 GLN C C 13 175.379 0.078 . . . . . . . 277 Q C . 51334 1 295 . 1 . 1 63 63 GLN CA C 13 55.403 0.137 . . . . . . . 277 Q CA . 51334 1 296 . 1 . 1 63 63 GLN CB C 13 29.672 0.137 . . . . . . . 277 Q CB . 51334 1 297 . 1 . 1 63 63 GLN N N 15 122.657 0.031 . . . . . . . 277 Q N . 51334 1 298 . 1 . 1 64 64 VAL H H 1 8.166 0.001 . . . . . . . 278 V HN . 51334 1 299 . 1 . 1 64 64 VAL C C 13 176.251 0.078 . . . . . . . 278 V C . 51334 1 300 . 1 . 1 64 64 VAL CA C 13 62.425 0.137 . . . . . . . 278 V CA . 51334 1 301 . 1 . 1 64 64 VAL CB C 13 32.852 0.137 . . . . . . . 278 V CB . 51334 1 302 . 1 . 1 64 64 VAL N N 15 121.969 0.003 . . . . . . . 278 V N . 51334 1 303 . 1 . 1 65 65 THR H H 1 8.290 0.000 . . . . . . . 279 T HN . 51334 1 304 . 1 . 1 65 65 THR C C 13 174.075 0.078 . . . . . . . 279 T C . 51334 1 305 . 1 . 1 65 65 THR CA C 13 62.185 0.137 . . . . . . . 279 T CA . 51334 1 306 . 1 . 1 65 65 THR CB C 13 69.827 0.137 . . . . . . . 279 T CB . 51334 1 307 . 1 . 1 65 65 THR N N 15 119.727 0.013 . . . . . . . 279 T N . 51334 1 308 . 1 . 1 66 66 VAL H H 1 8.189 0.001 . . . . . . . 280 V HN . 51334 1 309 . 1 . 1 66 66 VAL C C 13 175.560 0.078 . . . . . . . 280 V C . 51334 1 310 . 1 . 1 66 66 VAL CA C 13 62.061 0.137 . . . . . . . 280 V CA . 51334 1 311 . 1 . 1 66 66 VAL CB C 13 32.935 0.137 . . . . . . . 280 V CB . 51334 1 312 . 1 . 1 66 66 VAL N N 15 123.580 0.023 . . . . . . . 280 V N . 51334 1 313 . 1 . 1 67 67 TYR H H 1 8.356 0.002 . . . . . . . 281 Y HN . 51334 1 314 . 1 . 1 67 67 TYR C C 13 175.468 0.078 . . . . . . . 281 Y C . 51334 1 315 . 1 . 1 67 67 TYR CA C 13 58.010 0.137 . . . . . . . 281 Y CA . 51334 1 316 . 1 . 1 67 67 TYR CB C 13 38.994 0.137 . . . . . . . 281 Y CB . 51334 1 317 . 1 . 1 67 67 TYR N N 15 125.215 0.019 . . . . . . . 281 Y N . 51334 1 318 . 1 . 1 68 68 GLN H H 1 8.287 0.000 . . . . . . . 282 Q HN . 51334 1 319 . 1 . 1 68 68 GLN C C 13 174.935 0.078 . . . . . . . 282 Q C . 51334 1 320 . 1 . 1 68 68 GLN CA C 13 55.100 0.137 . . . . . . . 282 Q CA . 51334 1 321 . 1 . 1 68 68 GLN CB C 13 29.789 0.137 . . . . . . . 282 Q CB . 51334 1 322 . 1 . 1 68 68 GLN N N 15 123.881 0.015 . . . . . . . 282 Q N . 51334 1 323 . 1 . 1 69 69 ALA H H 1 8.363 0.001 . . . . . . . 283 A HN . 51334 1 324 . 1 . 1 69 69 ALA C C 13 178.201 0.078 . . . . . . . 283 A C . 51334 1 325 . 1 . 1 69 69 ALA CA C 13 52.739 0.137 . . . . . . . 283 A CA . 51334 1 326 . 1 . 1 69 69 ALA CB C 13 19.219 0.137 . . . . . . . 283 A CB . 51334 1 327 . 1 . 1 69 69 ALA N N 15 126.345 0.016 . . . . . . . 283 A N . 51334 1 328 . 1 . 1 70 70 GLY H H 1 8.430 0.001 . . . . . . . 284 G HN . 51334 1 329 . 1 . 1 70 70 GLY C C 13 174.238 0.078 . . . . . . . 284 G C . 51334 1 330 . 1 . 1 70 70 GLY CA C 13 45.146 0.137 . . . . . . . 284 G CA . 51334 1 331 . 1 . 1 70 70 GLY N N 15 108.685 0.002 . . . . . . . 284 G N . 51334 1 332 . 1 . 1 71 71 GLU H H 1 8.331 0.001 . . . . . . . 285 E HN . 51334 1 333 . 1 . 1 71 71 GLU C C 13 176.673 0.078 . . . . . . . 285 E C . 51334 1 334 . 1 . 1 71 71 GLU CA C 13 56.606 0.137 . . . . . . . 285 E CA . 51334 1 335 . 1 . 1 71 71 GLU CB C 13 30.470 0.137 . . . . . . . 285 E CB . 51334 1 336 . 1 . 1 71 71 GLU N N 15 120.638 0.006 . . . . . . . 285 E N . 51334 1 337 . 1 . 1 72 72 SER H H 1 8.436 0.001 . . . . . . . 286 S HN . 51334 1 338 . 1 . 1 72 72 SER C C 13 174.267 0.078 . . . . . . . 286 S C . 51334 1 339 . 1 . 1 72 72 SER CA C 13 58.124 0.137 . . . . . . . 286 S CA . 51334 1 340 . 1 . 1 72 72 SER CB C 13 63.976 0.137 . . . . . . . 286 S CB . 51334 1 341 . 1 . 1 72 72 SER N N 15 116.371 0.011 . . . . . . . 286 S N . 51334 1 342 . 1 . 1 73 73 ASP H H 1 8.448 0.001 . . . . . . . 287 D HN . 51334 1 343 . 1 . 1 73 73 ASP C C 13 176.486 0.078 . . . . . . . 287 D C . 51334 1 344 . 1 . 1 73 73 ASP CA C 13 54.482 0.137 . . . . . . . 287 D CA . 51334 1 345 . 1 . 1 73 73 ASP CB C 13 41.085 0.137 . . . . . . . 287 D CB . 51334 1 346 . 1 . 1 73 73 ASP N N 15 122.790 0.038 . . . . . . . 287 D N . 51334 1 347 . 1 . 1 74 74 THR H H 1 8.128 0.000 . . . . . . . 288 T HN . 51334 1 348 . 1 . 1 74 74 THR C C 13 174.446 0.078 . . . . . . . 288 T C . 51334 1 349 . 1 . 1 74 74 THR CA C 13 61.854 0.137 . . . . . . . 288 T CA . 51334 1 350 . 1 . 1 74 74 THR CB C 13 69.804 0.137 . . . . . . . 288 T CB . 51334 1 351 . 1 . 1 74 74 THR N N 15 113.735 0.004 . . . . . . . 288 T N . 51334 1 352 . 1 . 1 75 75 ASP H H 1 8.341 0.000 . . . . . . . 289 D HN . 51334 1 353 . 1 . 1 75 75 ASP C C 13 176.119 0.078 . . . . . . . 289 D C . 51334 1 354 . 1 . 1 75 75 ASP CA C 13 54.563 0.137 . . . . . . . 289 D CA . 51334 1 355 . 1 . 1 75 75 ASP CB C 13 41.297 0.137 . . . . . . . 289 D CB . 51334 1 356 . 1 . 1 75 75 ASP N N 15 121.639 0.016 . . . . . . . 289 D N . 51334 1 357 . 1 . 1 76 76 SER H H 1 8.155 0.001 . . . . . . . 290 S HN . 51334 1 358 . 1 . 1 76 76 SER C C 13 174.008 0.078 . . . . . . . 290 S C . 51334 1 359 . 1 . 1 76 76 SER CA C 13 58.265 0.137 . . . . . . . 290 S CA . 51334 1 360 . 1 . 1 76 76 SER CB C 13 63.786 0.137 . . . . . . . 290 S CB . 51334 1 361 . 1 . 1 76 76 SER N N 15 115.905 0.012 . . . . . . . 290 S N . 51334 1 362 . 1 . 1 77 77 PHE H H 1 8.273 0.001 . . . . . . . 291 F HN . 51334 1 363 . 1 . 1 77 77 PHE C C 13 175.392 0.078 . . . . . . . 291 F C . 51334 1 364 . 1 . 1 77 77 PHE CA C 13 57.588 0.137 . . . . . . . 291 F CA . 51334 1 365 . 1 . 1 77 77 PHE CB C 13 39.721 0.137 . . . . . . . 291 F CB . 51334 1 366 . 1 . 1 77 77 PHE N N 15 122.489 0.011 . . . . . . . 291 F N . 51334 1 367 . 1 . 1 78 78 GLU H H 1 8.260 0.001 . . . . . . . 292 E HN . 51334 1 368 . 1 . 1 78 78 GLU C C 13 175.740 0.078 . . . . . . . 292 E C . 51334 1 369 . 1 . 1 78 78 GLU CA C 13 56.050 0.137 . . . . . . . 292 E CA . 51334 1 370 . 1 . 1 78 78 GLU CB C 13 30.763 0.137 . . . . . . . 292 E CB . 51334 1 371 . 1 . 1 78 78 GLU N N 15 123.107 0.006 . . . . . . . 292 E N . 51334 1 372 . 1 . 1 79 79 GLU H H 1 8.364 0.001 . . . . . . . 293 E HN . 51334 1 373 . 1 . 1 79 79 GLU C C 13 175.818 0.078 . . . . . . . 293 E C . 51334 1 374 . 1 . 1 79 79 GLU CA C 13 56.101 0.137 . . . . . . . 293 E CA . 51334 1 375 . 1 . 1 79 79 GLU CB C 13 30.764 0.137 . . . . . . . 293 E CB . 51334 1 376 . 1 . 1 79 79 GLU N N 15 122.518 0.035 . . . . . . . 293 E N . 51334 1 377 . 1 . 1 80 80 ASP H H 1 8.561 0.001 . . . . . . . 294 D HN . 51334 1 378 . 1 . 1 80 80 ASP C C 13 174.720 0.078 . . . . . . . 294 D C . 51334 1 379 . 1 . 1 80 80 ASP CA C 13 52.320 0.137 . . . . . . . 294 D CA . 51334 1 380 . 1 . 1 80 80 ASP CB C 13 41.014 0.137 . . . . . . . 294 D CB . 51334 1 381 . 1 . 1 80 80 ASP N N 15 123.687 0.018 . . . . . . . 294 D N . 51334 1 382 . 1 . 1 81 81 PRO C C 13 177.165 0.078 . . . . . . . 295 P C . 51334 1 383 . 1 . 1 81 81 PRO CA C 13 63.336 0.137 . . . . . . . 295 P CA . 51334 1 384 . 1 . 1 81 81 PRO CB C 13 32.243 0.137 . . . . . . . 295 P CB . 51334 1 385 . 1 . 1 82 82 GLU H H 1 8.504 0.000 . . . . . . . 296 E HN . 51334 1 386 . 1 . 1 82 82 GLU C C 13 176.724 0.078 . . . . . . . 296 E C . 51334 1 387 . 1 . 1 82 82 GLU CA C 13 56.745 0.137 . . . . . . . 296 E CA . 51334 1 388 . 1 . 1 82 82 GLU CB C 13 29.983 0.137 . . . . . . . 296 E CB . 51334 1 389 . 1 . 1 82 82 GLU N N 15 120.319 0.020 . . . . . . . 296 E N . 51334 1 390 . 1 . 1 83 83 ILE H H 1 8.002 0.001 . . . . . . . 297 I HN . 51334 1 391 . 1 . 1 83 83 ILE C C 13 176.168 0.078 . . . . . . . 297 I C . 51334 1 392 . 1 . 1 83 83 ILE CA C 13 61.077 0.137 . . . . . . . 297 I CA . 51334 1 393 . 1 . 1 83 83 ILE CB C 13 38.771 0.137 . . . . . . . 297 I CB . 51334 1 394 . 1 . 1 83 83 ILE N N 15 121.683 0.005 . . . . . . . 297 I N . 51334 1 395 . 1 . 1 84 84 SER H H 1 8.354 0.001 . . . . . . . 298 S HN . 51334 1 396 . 1 . 1 84 84 SER C C 13 174.445 0.078 . . . . . . . 298 S C . 51334 1 397 . 1 . 1 84 84 SER CA C 13 58.062 0.137 . . . . . . . 298 S CA . 51334 1 398 . 1 . 1 84 84 SER CB C 13 63.741 0.137 . . . . . . . 298 S CB . 51334 1 399 . 1 . 1 84 84 SER N N 15 119.940 0.002 . . . . . . . 298 S N . 51334 1 400 . 1 . 1 85 85 LEU H H 1 8.359 0.001 . . . . . . . 299 L HN . 51334 1 401 . 1 . 1 85 85 LEU C C 13 176.179 0.078 . . . . . . . 299 L C . 51334 1 402 . 1 . 1 85 85 LEU CA C 13 55.003 0.137 . . . . . . . 299 L CA . 51334 1 403 . 1 . 1 85 85 LEU CB C 13 42.273 0.137 . . . . . . . 299 L CB . 51334 1 404 . 1 . 1 85 85 LEU N N 15 125.686 0.013 . . . . . . . 299 L N . 51334 1 405 . 1 . 1 86 86 ALA H H 1 7.848 0.001 . . . . . . . 300 A HN . 51334 1 406 . 1 . 1 86 86 ALA C C 13 172.522 0.078 . . . . . . . 300 A C . 51334 1 407 . 1 . 1 86 86 ALA CA C 13 53.846 0.137 . . . . . . . 300 A CA . 51334 1 408 . 1 . 1 86 86 ALA CB C 13 20.151 0.137 . . . . . . . 300 A CB . 51334 1 409 . 1 . 1 86 86 ALA N N 15 130.113 0.050 . . . . . . . 300 A N . 51334 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51334 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name hetNOE.str _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 2 '2D 1H-15N HSQC' . . . 51334 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 SER N N 15 . 1 1 1 1 SER H H 1 0 0 . . . 215 SER N . 215 SER H 51334 1 2 . 1 1 2 2 THR N N 15 . 1 1 2 2 THR H H 1 0 0 . . . 216 THR N . 216 THR H 51334 1 3 . 1 1 3 3 GLY N N 15 . 1 1 3 3 GLY H H 1 -1.54524 0.21137 . . . 217 GLY N . 217 GLY H 51334 1 4 . 1 1 4 4 THR N N 15 . 1 1 4 4 THR H H 1 -1.00652 0.04614 . . . 218 THR N . 218 THR H 51334 1 5 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 -0.88815 0.06174 . . . 220 SER N . 220 SER H 51334 1 6 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 -0.41240 0.07418 . . . 221 ASN N . 221 ASN H 51334 1 7 . 1 1 9 9 ASP N N 15 . 1 1 9 9 ASP H H 1 -0.47893 0.03997 . . . 223 ASP N . 223 ASP H 51334 1 8 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 -0.46386 0.04683 . . . 224 LEU N . 224 LEU H 51334 1 9 . 1 1 11 11 ASP N N 15 . 1 1 11 11 ASP H H 1 -0.53066 0.03396 . . . 225 ASP N . 225 ASP H 51334 1 10 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 -0.34515 0.05660 . . . 226 ALA N . 226 ALA H 51334 1 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 -0.43060 0.04913 . . . 227 GLY N . 227 GLY H 51334 1 12 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 -0.51995 0.03239 . . . 228 VAL N . 228 VAL H 51334 1 13 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 -0.47747 0.04950 . . . 229 SER N . 229 SER H 51334 1 14 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 -0.33578 0.06993 . . . 230 GLU N . 230 GLU H 51334 1 15 . 1 1 17 17 HIS N N 15 . 1 1 17 17 HIS H H 1 -0.37968 0.14444 . . . 231 HIS N . 231 HIS H 51334 1 16 . 1 1 18 18 SER N N 15 . 1 1 18 18 SER H H 1 -0.37258 0.24493 . . . 232 SER N . 232 SER H 51334 1 17 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 -0.24390 0.14167 . . . 233 GLY N . 233 GLY H 51334 1 18 . 1 1 20 20 ASP N N 15 . 1 1 20 20 ASP H H 1 -0.15526 0.12436 . . . 234 ASP N . 234 ASP H 51334 1 19 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 -0.16535 0.09252 . . . 235 TRP N . 235 TRP H 51334 1 20 . 1 1 22 22 LEU N N 15 . 1 1 22 22 LEU H H 1 -0.37948 0.04588 . . . 236 LEU N . 236 LEU H 51334 1 21 . 1 1 23 23 ASP N N 15 . 1 1 23 23 ASP H H 1 -0.15086 0.10227 . . . 237 ASP N . 237 ASP H 51334 1 22 . 1 1 24 24 GLN N N 15 . 1 1 24 24 GLN H H 1 -0.37392 0.04610 . . . 238 GLN N . 238 GLN H 51334 1 23 . 1 1 25 25 ASP N N 15 . 1 1 25 25 ASP H H 1 -0.26285 0.05517 . . . 239 ASP N . 239 ASP H 51334 1 24 . 1 1 26 26 SER N N 15 . 1 1 26 26 SER H H 1 -0.37138 0.03446 . . . 240 SER N . 240 SER H 51334 1 25 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 -0.25233 0.05831 . . . 241 VAL N . 241 VAL H 51334 1 26 . 1 1 28 28 SER N N 15 . 1 1 28 28 SER H H 1 -0.43145 0.04800 . . . 242 SER N . 242 SER H 51334 1 27 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 -0.38595 0.04666 . . . 243 ASP N . 243 ASP H 51334 1 28 . 1 1 30 30 GLN N N 15 . 1 1 30 30 GLN H H 1 -0.37166 0.05609 . . . 244 GLN N . 244 GLN H 51334 1 29 . 1 1 31 31 PHE N N 15 . 1 1 31 31 PHE H H 1 -0.31563 0.05774 . . . 245 PHE N . 245 PHE H 51334 1 30 . 1 1 32 32 SER N N 15 . 1 1 32 32 SER H H 1 -0.38799 0.05989 . . . 246 SER N . 246 SER H 51334 1 31 . 1 1 33 33 VAL N N 15 . 1 1 33 33 VAL H H 1 -0.25555 0.06342 . . . 247 VAL N . 247 VAL H 51334 1 32 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 -0.41149 0.03993 . . . 248 GLU N . 248 GLU H 51334 1 33 . 1 1 35 35 PHE N N 15 . 1 1 35 35 PHE H H 1 -0.23844 0.07106 . . . 249 PHE N . 249 PHE H 51334 1 34 . 1 1 36 36 GLU N N 15 . 1 1 36 36 GLU H H 1 -0.47377 0.04005 . . . 250 GLU N . 250 GLU H 51334 1 35 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 -0.49694 0.03750 . . . 251 VAL N . 251 VAL H 51334 1 36 . 1 1 38 38 GLU N N 15 . 1 1 38 38 GLU H H 1 -0.32680 0.05200 . . . 252 GLU N . 252 GLU H 51334 1 37 . 1 1 39 39 SER N N 15 . 1 1 39 39 SER H H 1 -0.38420 0.05026 . . . 253 SER N . 253 SER H 51334 1 38 . 1 1 40 40 LEU N N 15 . 1 1 40 40 LEU H H 1 -0.41328 0.04769 . . . 254 LEU N . 254 LEU H 51334 1 39 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 -0.50936 0.03634 . . . 255 ASP N . 255 ASP H 51334 1 40 . 1 1 42 42 SER N N 15 . 1 1 42 42 SER H H 1 -0.53314 0.03706 . . . 256 SER N . 256 SER H 51334 1 41 . 1 1 43 43 GLU N N 15 . 1 1 43 43 GLU H H 1 -0.31435 0.04489 . . . 257 GLU N . 257 GLU H 51334 1 42 . 1 1 44 44 ASP N N 15 . 1 1 44 44 ASP H H 1 -0.47676 0.03598 . . . 258 ASP N . 258 ASP H 51334 1 43 . 1 1 45 45 TYR N N 15 . 1 1 45 45 TYR H H 1 -0.30404 0.05893 . . . 259 TYR N . 259 TYR H 51334 1 44 . 1 1 46 46 SER N N 15 . 1 1 46 46 SER H H 1 -0.39322 0.04579 . . . 260 SER N . 260 SER H 51334 1 45 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 -0.22103 0.08538 . . . 261 LEU N . 261 LEU H 51334 1 46 . 1 1 48 48 SER N N 15 . 1 1 48 48 SER H H 1 -0.53703 0.03901 . . . 262 SER N . 262 SER H 51334 1 47 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 -0.30653 0.05237 . . . 263 GLU N . 263 GLU H 51334 1 48 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 -0.28205 0.05371 . . . 264 GLU N . 264 GLU H 51334 1 49 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 -0.44583 0.04486 . . . 265 GLY N . 265 GLY H 51334 1 50 . 1 1 52 52 GLN N N 15 . 1 1 52 52 GLN H H 1 -0.45191 0.03917 . . . 266 GLN N . 266 GLN H 51334 1 51 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 -0.58780 0.02976 . . . 267 GLU N . 267 GLU H 51334 1 52 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 -0.49949 0.03473 . . . 268 LEU N . 268 LEU H 51334 1 53 . 1 1 55 55 SER N N 15 . 1 1 55 55 SER H H 1 -0.44734 0.04483 . . . 269 SER N . 269 SER H 51334 1 54 . 1 1 56 56 ASP N N 15 . 1 1 56 56 ASP H H 1 -0.29950 0.05227 . . . 270 ASP N . 270 ASP H 51334 1 55 . 1 1 57 57 GLU N N 15 . 1 1 57 57 GLU H H 1 -0.37437 0.04442 . . . 271 GLU N . 271 GLU H 51334 1 56 . 1 1 58 58 ASP N N 15 . 1 1 58 58 ASP H H 1 -0.28840 0.03390 . . . 272 ASP N . 272 ASP H 51334 1 57 . 1 1 59 59 ASP N N 15 . 1 1 59 59 ASP H H 1 -0.46715 0.03530 . . . 273 ASP N . 273 ASP H 51334 1 58 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 -0.39266 0.02267 . . . 274 GLU N . 274 GLU H 51334 1 59 . 1 1 61 61 VAL N N 15 . 1 1 61 61 VAL H H 1 -0.18078 0.09008 . . . 275 VAL N . 275 VAL H 51334 1 60 . 1 1 62 62 TYR N N 15 . 1 1 62 62 TYR H H 1 -0.28189 0.06986 . . . 276 TYR N . 276 TYR H 51334 1 61 . 1 1 63 63 GLN N N 15 . 1 1 63 63 GLN H H 1 -0.31729 0.07542 . . . 277 GLN N . 277 GLN H 51334 1 62 . 1 1 64 64 VAL N N 15 . 1 1 64 64 VAL H H 1 -0.24631 0.07588 . . . 278 VAL N . 278 VAL H 51334 1 63 . 1 1 65 65 THR N N 15 . 1 1 65 65 THR H H 1 -0.37977 0.06303 . . . 279 THR N . 279 THR H 51334 1 64 . 1 1 66 66 VAL N N 15 . 1 1 66 66 VAL H H 1 -0.28543 0.07171 . . . 280 VAL N . 280 VAL H 51334 1 65 . 1 1 67 67 TYR N N 15 . 1 1 67 67 TYR H H 1 -0.35284 0.05944 . . . 281 TYR N . 281 TYR H 51334 1 66 . 1 1 68 68 GLN N N 15 . 1 1 68 68 GLN H H 1 -0.46902 0.05245 . . . 282 GLN N . 282 GLN H 51334 1 67 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 -0.50486 0.05088 . . . 283 ALA N . 283 ALA H 51334 1 68 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 -0.49243 0.05971 . . . 284 GLY N . 284 GLY H 51334 1 69 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 -0.52926 0.03958 . . . 285 GLU N . 285 GLU H 51334 1 70 . 1 1 72 72 SER N N 15 . 1 1 72 72 SER H H 1 -0.60035 0.04054 . . . 286 SER N . 286 SER H 51334 1 71 . 1 1 73 73 ASP N N 15 . 1 1 73 73 ASP H H 1 -0.42040 0.04632 . . . 287 ASP N . 287 ASP H 51334 1 72 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 -0.35855 0.05223 . . . 288 THR N . 288 THR H 51334 1 73 . 1 1 75 75 ASP N N 15 . 1 1 75 75 ASP H H 1 -0.55841 0.03412 . . . 289 ASP N . 289 ASP H 51334 1 74 . 1 1 76 76 SER N N 15 . 1 1 76 76 SER H H 1 -0.37138 0.03446 . . . 290 SER N . 290 SER H 51334 1 75 . 1 1 77 77 PHE N N 15 . 1 1 77 77 PHE H H 1 -0.62431 0.03507 . . . 291 PHE N . 291 PHE H 51334 1 76 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 -0.60917 0.03571 . . . 292 GLU N . 292 GLU H 51334 1 77 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 -0.54908 0.03384 . . . 293 GLU N . 293 GLU H 51334 1 78 . 1 1 80 80 ASP N N 15 . 1 1 80 80 ASP H H 1 -0.41344 0.04102 . . . 294 ASP N . 294 ASP H 51334 1 79 . 1 1 82 82 GLU N N 15 . 1 1 82 82 GLU H H 1 -0.21540 0.07168 . . . 296 GLU N . 296 GLU H 51334 1 80 . 1 1 83 83 ILE N N 15 . 1 1 83 83 ILE H H 1 -0.58739 0.03620 . . . 297 ILE N . 297 ILE H 51334 1 81 . 1 1 84 84 SER N N 15 . 1 1 84 84 SER H H 1 -0.99110 0.02349 . . . 298 SER N . 298 SER H 51334 1 82 . 1 1 85 85 LEU N N 15 . 1 1 85 85 LEU H H 1 -1.37446 0.02260 . . . 299 LEU N . 299 LEU H 51334 1 83 . 1 1 86 86 ALA N N 15 . 1 1 86 86 ALA H H 1 -2.10814 0.01717 . . . 300 ALA N . 300 ALA H 51334 1 stop_ save_