data_50738 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50738 _Entry.Title ; Smad2 interdomain linker ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-27 _Entry.Accession_date 2021-01-27 _Entry.Last_release_date 2021-01-27 _Entry.Original_release_date 2021-01-27 _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 Tiago Gomes . . . 0000-0002-3238-290X 50738 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50738 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 50738 '15N chemical shifts' 65 50738 '1H chemical shifts' 65 50738 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 . . 2021-11-19 2021-01-27 update BMRB 'update entry citation' 50738 1 . . 2021-09-14 2021-01-27 original author 'original release' 50738 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50737 'Smad4 interdomain linker' 50738 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50738 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34630939 _Citation.DOI 10.1016/j.csbj.2021.09.009 _Citation.Full_citation . _Citation.Title ; Conformational landscape of multidomain SMAD proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Comp. Struc. Biotech. J.' _Citation.Journal_name_full 'Computational and Structural Biotechnology Journal' _Citation.Journal_volume 19 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5210 _Citation.Page_last 5224 _Citation.Year 2021 _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 Tiago Gomes . . . . 50738 1 2 Pau Martin-Malpartida . . . . 50738 1 3 Lidia Ruiz . . . . 50738 1 4 Eric Aragona . . . . 50738 1 5 Tiago Cordeiro . N. . . 50738 1 6 Maria Macias . J. . . 50738 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50738 _Assembly.ID 1 _Assembly.Name s2linker _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 Smad2linker 1 $entity_1 . . yes native no no . . . 50738 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50738 _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 ; MAHHHHHHSSGLEVLFQGPL PPVLVPRHTEILTELPPLDD YTHSIPENTNFPAGIEPQSN YIPETPPPGYISEDGETSDQ QLNQSMDTGSPAELSPTTLS PVNHSLD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '156M, 262D' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 107 _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 1 156 MET . 50738 1 2 157 ALA . 50738 1 3 158 HIS . 50738 1 4 159 HIS . 50738 1 5 160 HIS . 50738 1 6 161 HIS . 50738 1 7 162 HIS . 50738 1 8 163 HIS . 50738 1 9 164 SER . 50738 1 10 165 SER . 50738 1 11 166 GLY . 50738 1 12 167 LEU . 50738 1 13 168 GLU . 50738 1 14 169 VAL . 50738 1 15 170 LEU . 50738 1 16 171 PHE . 50738 1 17 172 GLN . 50738 1 18 173 GLY . 50738 1 19 174 PRO . 50738 1 20 175 LEU . 50738 1 21 176 PRO . 50738 1 22 177 PRO . 50738 1 23 178 VAL . 50738 1 24 179 LEU . 50738 1 25 180 VAL . 50738 1 26 181 PRO . 50738 1 27 182 ARG . 50738 1 28 183 HIS . 50738 1 29 184 THR . 50738 1 30 185 GLU . 50738 1 31 186 ILE . 50738 1 32 187 LEU . 50738 1 33 188 THR . 50738 1 34 189 GLU . 50738 1 35 190 LEU . 50738 1 36 191 PRO . 50738 1 37 192 PRO . 50738 1 38 193 LEU . 50738 1 39 194 ASP . 50738 1 40 195 ASP . 50738 1 41 196 TYR . 50738 1 42 197 THR . 50738 1 43 198 HIS . 50738 1 44 199 SER . 50738 1 45 200 ILE . 50738 1 46 201 PRO . 50738 1 47 202 GLU . 50738 1 48 203 ASN . 50738 1 49 204 THR . 50738 1 50 205 ASN . 50738 1 51 206 PHE . 50738 1 52 207 PRO . 50738 1 53 208 ALA . 50738 1 54 209 GLY . 50738 1 55 210 ILE . 50738 1 56 211 GLU . 50738 1 57 212 PRO . 50738 1 58 213 GLN . 50738 1 59 214 SER . 50738 1 60 215 ASN . 50738 1 61 216 TYR . 50738 1 62 217 ILE . 50738 1 63 218 PRO . 50738 1 64 219 GLU . 50738 1 65 220 THR . 50738 1 66 221 PRO . 50738 1 67 222 PRO . 50738 1 68 223 PRO . 50738 1 69 224 GLY . 50738 1 70 225 TYR . 50738 1 71 226 ILE . 50738 1 72 227 SER . 50738 1 73 228 GLU . 50738 1 74 229 ASP . 50738 1 75 230 GLY . 50738 1 76 231 GLU . 50738 1 77 232 THR . 50738 1 78 233 SER . 50738 1 79 234 ASP . 50738 1 80 235 GLN . 50738 1 81 236 GLN . 50738 1 82 237 LEU . 50738 1 83 238 ASN . 50738 1 84 239 GLN . 50738 1 85 240 SER . 50738 1 86 241 MET . 50738 1 87 242 ASP . 50738 1 88 243 THR . 50738 1 89 244 GLY . 50738 1 90 245 SER . 50738 1 91 246 PRO . 50738 1 92 247 ALA . 50738 1 93 248 GLU . 50738 1 94 249 LEU . 50738 1 95 250 SER . 50738 1 96 251 PRO . 50738 1 97 252 THR . 50738 1 98 253 THR . 50738 1 99 254 LEU . 50738 1 100 255 SER . 50738 1 101 256 PRO . 50738 1 102 257 VAL . 50738 1 103 258 ASN . 50738 1 104 259 HIS . 50738 1 105 260 SER . 50738 1 106 261 LEU . 50738 1 107 262 ASP . 50738 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 . MET 1 1 50738 1 . ALA 2 2 50738 1 . HIS 3 3 50738 1 . HIS 4 4 50738 1 . HIS 5 5 50738 1 . HIS 6 6 50738 1 . HIS 7 7 50738 1 . HIS 8 8 50738 1 . SER 9 9 50738 1 . SER 10 10 50738 1 . GLY 11 11 50738 1 . LEU 12 12 50738 1 . GLU 13 13 50738 1 . VAL 14 14 50738 1 . LEU 15 15 50738 1 . PHE 16 16 50738 1 . GLN 17 17 50738 1 . GLY 18 18 50738 1 . PRO 19 19 50738 1 . LEU 20 20 50738 1 . PRO 21 21 50738 1 . PRO 22 22 50738 1 . VAL 23 23 50738 1 . LEU 24 24 50738 1 . VAL 25 25 50738 1 . PRO 26 26 50738 1 . ARG 27 27 50738 1 . HIS 28 28 50738 1 . THR 29 29 50738 1 . GLU 30 30 50738 1 . ILE 31 31 50738 1 . LEU 32 32 50738 1 . THR 33 33 50738 1 . GLU 34 34 50738 1 . LEU 35 35 50738 1 . PRO 36 36 50738 1 . PRO 37 37 50738 1 . LEU 38 38 50738 1 . ASP 39 39 50738 1 . ASP 40 40 50738 1 . TYR 41 41 50738 1 . THR 42 42 50738 1 . HIS 43 43 50738 1 . SER 44 44 50738 1 . ILE 45 45 50738 1 . PRO 46 46 50738 1 . GLU 47 47 50738 1 . ASN 48 48 50738 1 . THR 49 49 50738 1 . ASN 50 50 50738 1 . PHE 51 51 50738 1 . PRO 52 52 50738 1 . ALA 53 53 50738 1 . GLY 54 54 50738 1 . ILE 55 55 50738 1 . GLU 56 56 50738 1 . PRO 57 57 50738 1 . GLN 58 58 50738 1 . SER 59 59 50738 1 . ASN 60 60 50738 1 . TYR 61 61 50738 1 . ILE 62 62 50738 1 . PRO 63 63 50738 1 . GLU 64 64 50738 1 . THR 65 65 50738 1 . PRO 66 66 50738 1 . PRO 67 67 50738 1 . PRO 68 68 50738 1 . GLY 69 69 50738 1 . TYR 70 70 50738 1 . ILE 71 71 50738 1 . SER 72 72 50738 1 . GLU 73 73 50738 1 . ASP 74 74 50738 1 . GLY 75 75 50738 1 . GLU 76 76 50738 1 . THR 77 77 50738 1 . SER 78 78 50738 1 . ASP 79 79 50738 1 . GLN 80 80 50738 1 . GLN 81 81 50738 1 . LEU 82 82 50738 1 . ASN 83 83 50738 1 . GLN 84 84 50738 1 . SER 85 85 50738 1 . MET 86 86 50738 1 . ASP 87 87 50738 1 . THR 88 88 50738 1 . GLY 89 89 50738 1 . SER 90 90 50738 1 . PRO 91 91 50738 1 . ALA 92 92 50738 1 . GLU 93 93 50738 1 . LEU 94 94 50738 1 . SER 95 95 50738 1 . PRO 96 96 50738 1 . THR 97 97 50738 1 . THR 98 98 50738 1 . LEU 99 99 50738 1 . SER 100 100 50738 1 . PRO 101 101 50738 1 . VAL 102 102 50738 1 . ASN 103 103 50738 1 . HIS 104 104 50738 1 . SER 105 105 50738 1 . LEU 106 106 50738 1 . ASP 107 107 50738 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 50738 _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 . . . . . . . . . . . . . 50738 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 50738 _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 . . plasmid . . PETM11 . . . 50738 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50738 _Sample.ID 1 _Sample.Name buffer _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 s4linker '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 200 600 uM . . . . 50738 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 50738 _Sample_condition_list.ID 1 _Sample_condition_list.Name buffer _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' 0.15 . M 50738 1 pH 7 . pH 50738 1 pressure 1 . atm 50738 1 temperature 278 . K 50738 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50738 _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 . 50738 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50738 _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 . 50738 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50738 _Software.ID 3 _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' . 50738 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 50738 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600mhz _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 50738 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50738 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50738 1 3 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50738 1 4 HNCACONH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50738 1 5 HNCANH no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50738 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 50738 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50738 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50738 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50738 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 50738 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name s4linker _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 2 '3D CBCA(CO)NH' . . . 50738 1 3 '3D CBCACONH' . . . 50738 1 4 HNCACONH . . . 50738 1 5 HNCANH . . . 50738 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 . . 50738 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 19 19 PRO CA C 13 59.786 0.026 . 1 . . . . . 174 PRO CA . 50738 1 2 . 1 . 1 19 19 PRO CB C 13 29.356 0.021 . 1 . . . . . 174 PRO CB . 50738 1 3 . 1 . 1 20 20 LEU H H 1 8.230 0.001 . 1 . . . . . 175 LEU H . 50738 1 4 . 1 . 1 20 20 LEU CA C 13 50.124 0.000 . 1 . . . . . 175 LEU CA . 50738 1 5 . 1 . 1 20 20 LEU CB C 13 38.572 0.000 . 1 . . . . . 175 LEU CB . 50738 1 6 . 1 . 1 20 20 LEU N N 15 124.963 0.028 . 1 . . . . . 175 LEU N . 50738 1 7 . 1 . 1 22 22 PRO CA C 13 59.765 0.011 . 1 . . . . . 177 PRO CA . 50738 1 8 . 1 . 1 22 22 PRO CB C 13 29.154 0.004 . 1 . . . . . 177 PRO CB . 50738 1 9 . 1 . 1 23 23 VAL H H 1 7.978 0.001 . 1 . . . . . 178 VAL H . 50738 1 10 . 1 . 1 23 23 VAL CA C 13 59.517 0.206 . 1 . . . . . 178 VAL CA . 50738 1 11 . 1 . 1 23 23 VAL CB C 13 29.486 0.260 . 1 . . . . . 178 VAL CB . 50738 1 12 . 1 . 1 23 23 VAL N N 15 121.835 0.041 . 1 . . . . . 178 VAL N . 50738 1 13 . 1 . 1 24 24 LEU H H 1 8.131 0.002 . 1 . . . . . 179 LEU H . 50738 1 14 . 1 . 1 24 24 LEU CA C 13 51.861 0.005 . 1 . . . . . 179 LEU CA . 50738 1 15 . 1 . 1 24 24 LEU CB C 13 39.344 0.035 . 1 . . . . . 179 LEU CB . 50738 1 16 . 1 . 1 24 24 LEU N N 15 127.931 0.046 . 1 . . . . . 179 LEU N . 50738 1 17 . 1 . 1 25 25 VAL H H 1 7.966 0.002 . 1 . . . . . 180 VAL H . 50738 1 18 . 1 . 1 25 25 VAL CA C 13 56.862 0.000 . 1 . . . . . 180 VAL CA . 50738 1 19 . 1 . 1 25 25 VAL CB C 13 29.685 0.000 . 1 . . . . . 180 VAL CB . 50738 1 20 . 1 . 1 25 25 VAL N N 15 124.874 0.046 . 1 . . . . . 180 VAL N . 50738 1 21 . 1 . 1 26 26 PRO CA C 13 59.405 0.008 . 1 . . . . . 181 PRO CA . 50738 1 22 . 1 . 1 26 26 PRO CB C 13 29.815 0.042 . 1 . . . . . 181 PRO CB . 50738 1 23 . 1 . 1 27 27 ARG H H 1 8.228 0.001 . 1 . . . . . 182 ARG H . 50738 1 24 . 1 . 1 27 27 ARG CA C 13 49.860 0.005 . 1 . . . . . 182 ARG CA . 50738 1 25 . 1 . 1 27 27 ARG CB C 13 35.845 0.012 . 1 . . . . . 182 ARG CB . 50738 1 26 . 1 . 1 27 27 ARG N N 15 123.477 0.043 . 1 . . . . . 182 ARG N . 50738 1 27 . 1 . 1 28 28 HIS H H 1 8.382 0.002 . 1 . . . . . 183 HIS H . 50738 1 28 . 1 . 1 28 28 HIS CA C 13 52.704 0.000 . 1 . . . . . 183 HIS CA . 50738 1 29 . 1 . 1 28 28 HIS CB C 13 26.166 0.069 . 1 . . . . . 183 HIS CB . 50738 1 30 . 1 . 1 28 28 HIS N N 15 121.331 0.017 . 1 . . . . . 183 HIS N . 50738 1 31 . 1 . 1 29 29 THR H H 1 7.968 0.001 . 1 . . . . . 184 THR H . 50738 1 32 . 1 . 1 29 29 THR CA C 13 58.970 0.022 . 1 . . . . . 184 THR CA . 50738 1 33 . 1 . 1 29 29 THR CB C 13 66.848 0.008 . 1 . . . . . 184 THR CB . 50738 1 34 . 1 . 1 29 29 THR N N 15 117.629 0.008 . 1 . . . . . 184 THR N . 50738 1 35 . 1 . 1 30 30 GLU H H 1 8.290 0.024 . 1 . . . . . 185 GLU H . 50738 1 36 . 1 . 1 30 30 GLU CA C 13 53.421 0.008 . 1 . . . . . 185 GLU CA . 50738 1 37 . 1 . 1 30 30 GLU CB C 13 27.307 0.037 . 1 . . . . . 185 GLU CB . 50738 1 38 . 1 . 1 30 30 GLU N N 15 124.621 0.025 . 1 . . . . . 185 GLU N . 50738 1 39 . 1 . 1 31 31 ILE H H 1 8.018 0.003 . 1 . . . . . 186 ILE H . 50738 1 40 . 1 . 1 31 31 ILE CA C 13 58.073 0.010 . 1 . . . . . 186 ILE CA . 50738 1 41 . 1 . 1 31 31 ILE CB C 13 35.511 0.046 . 1 . . . . . 186 ILE CB . 50738 1 42 . 1 . 1 31 31 ILE N N 15 123.612 0.031 . 1 . . . . . 186 ILE N . 50738 1 43 . 1 . 1 32 32 LEU H H 1 8.202 0.001 . 1 . . . . . 187 LEU H . 50738 1 44 . 1 . 1 32 32 LEU CA C 13 52.154 0.017 . 1 . . . . . 187 LEU CA . 50738 1 45 . 1 . 1 32 32 LEU CB C 13 39.315 0.066 . 1 . . . . . 187 LEU CB . 50738 1 46 . 1 . 1 32 32 LEU N N 15 128.133 0.047 . 1 . . . . . 187 LEU N . 50738 1 47 . 1 . 1 33 33 THR H H 1 7.859 0.003 . 1 . . . . . 188 THR H . 50738 1 48 . 1 . 1 33 33 THR CA C 13 58.872 0.028 . 1 . . . . . 188 THR CA . 50738 1 49 . 1 . 1 33 33 THR CB C 13 66.845 0.013 . 1 . . . . . 188 THR CB . 50738 1 50 . 1 . 1 33 33 THR N N 15 116.199 0.040 . 1 . . . . . 188 THR N . 50738 1 51 . 1 . 1 34 34 GLU H H 1 8.066 0.002 . 1 . . . . . 189 GLU H . 50738 1 52 . 1 . 1 34 34 GLU CA C 13 53.113 0.024 . 1 . . . . . 189 GLU CA . 50738 1 53 . 1 . 1 34 34 GLU CB C 13 27.515 0.088 . 1 . . . . . 189 GLU CB . 50738 1 54 . 1 . 1 34 34 GLU N N 15 124.128 0.048 . 1 . . . . . 189 GLU N . 50738 1 55 . 1 . 1 35 35 LEU H H 1 8.112 0.002 . 1 . . . . . 190 LEU H . 50738 1 56 . 1 . 1 35 35 LEU CA C 13 50.014 0.000 . 1 . . . . . 190 LEU CA . 50738 1 57 . 1 . 1 35 35 LEU CB C 13 38.497 0.000 . 1 . . . . . 190 LEU CB . 50738 1 58 . 1 . 1 35 35 LEU N N 15 126.108 0.044 . 1 . . . . . 190 LEU N . 50738 1 59 . 1 . 1 37 37 PRO CA C 13 59.657 0.007 . 1 . . . . . 192 PRO CA . 50738 1 60 . 1 . 1 37 37 PRO CB C 13 29.100 0.000 . 1 . . . . . 192 PRO CB . 50738 1 61 . 1 . 1 38 38 LEU H H 1 8.082 0.001 . 1 . . . . . 193 LEU H . 50738 1 62 . 1 . 1 38 38 LEU CA C 13 52.267 0.032 . 1 . . . . . 193 LEU CA . 50738 1 63 . 1 . 1 38 38 LEU CB C 13 39.493 0.015 . 1 . . . . . 193 LEU CB . 50738 1 64 . 1 . 1 38 38 LEU N N 15 123.144 0.033 . 1 . . . . . 193 LEU N . 50738 1 65 . 1 . 1 39 39 ASP H H 1 7.989 0.001 . 1 . . . . . 194 ASP H . 50738 1 66 . 1 . 1 39 39 ASP CA C 13 51.141 0.038 . 1 . . . . . 194 ASP CA . 50738 1 67 . 1 . 1 39 39 ASP CB C 13 38.275 0.060 . 1 . . . . . 194 ASP CB . 50738 1 68 . 1 . 1 39 39 ASP N N 15 121.642 0.043 . 1 . . . . . 194 ASP N . 50738 1 69 . 1 . 1 40 40 ASP H H 1 7.877 0.002 . 1 . . . . . 195 ASP H . 50738 1 70 . 1 . 1 40 40 ASP N N 15 121.075 0.041 . 1 . . . . . 195 ASP N . 50738 1 71 . 1 . 1 41 41 TYR CA C 13 55.372 0.011 . 1 . . . . . 196 TYR CA . 50738 1 72 . 1 . 1 41 41 TYR CB C 13 35.254 0.044 . 1 . . . . . 196 TYR CB . 50738 1 73 . 1 . 1 42 42 THR H H 1 7.830 0.002 . 1 . . . . . 197 THR H . 50738 1 74 . 1 . 1 42 42 THR CA C 13 59.980 0.000 . 1 . . . . . 197 THR CA . 50738 1 75 . 1 . 1 42 42 THR CB C 13 66.609 0.000 . 1 . . . . . 197 THR CB . 50738 1 76 . 1 . 1 42 42 THR N N 15 115.316 0.109 . 1 . . . . . 197 THR N . 50738 1 77 . 1 . 1 44 44 SER H H 1 7.969 0.001 . 1 . . . . . 199 SER H . 50738 1 78 . 1 . 1 44 44 SER CA C 13 55.415 0.008 . 1 . . . . . 199 SER CA . 50738 1 79 . 1 . 1 44 44 SER CB C 13 60.877 0.015 . 1 . . . . . 199 SER CB . 50738 1 80 . 1 . 1 44 44 SER N N 15 117.660 0.008 . 1 . . . . . 199 SER N . 50738 1 81 . 1 . 1 45 45 ILE H H 1 8.033 0.002 . 1 . . . . . 200 ILE H . 50738 1 82 . 1 . 1 45 45 ILE CA C 13 55.803 0.000 . 1 . . . . . 200 ILE CA . 50738 1 83 . 1 . 1 45 45 ILE CB C 13 35.655 0.014 . 1 . . . . . 200 ILE CB . 50738 1 84 . 1 . 1 45 45 ILE N N 15 125.028 0.050 . 1 . . . . . 200 ILE N . 50738 1 85 . 1 . 1 46 46 PRO CA C 13 60.364 0.021 . 1 . . . . . 201 PRO CA . 50738 1 86 . 1 . 1 46 46 PRO CB C 13 29.191 0.012 . 1 . . . . . 201 PRO CB . 50738 1 87 . 1 . 1 47 47 GLU H H 1 8.312 0.002 . 1 . . . . . 202 GLU H . 50738 1 88 . 1 . 1 47 47 GLU CA C 13 53.803 0.014 . 1 . . . . . 202 GLU CA . 50738 1 89 . 1 . 1 47 47 GLU CB C 13 27.344 0.033 . 1 . . . . . 202 GLU CB . 50738 1 90 . 1 . 1 47 47 GLU N N 15 122.089 0.044 . 1 . . . . . 202 GLU N . 50738 1 91 . 1 . 1 48 48 ASN H H 1 8.262 0.002 . 1 . . . . . 203 ASN H . 50738 1 92 . 1 . 1 48 48 ASN CA C 13 50.221 0.019 . 1 . . . . . 203 ASN CA . 50738 1 93 . 1 . 1 48 48 ASN CB C 13 35.830 0.021 . 1 . . . . . 203 ASN CB . 50738 1 94 . 1 . 1 48 48 ASN N N 15 120.517 0.041 . 1 . . . . . 203 ASN N . 50738 1 95 . 1 . 1 49 49 THR H H 1 7.878 0.001 . 1 . . . . . 204 THR H . 50738 1 96 . 1 . 1 49 49 THR CA C 13 58.985 0.029 . 1 . . . . . 204 THR CA . 50738 1 97 . 1 . 1 49 49 THR CB C 13 66.553 0.019 . 1 . . . . . 204 THR CB . 50738 1 98 . 1 . 1 49 49 THR N N 15 115.124 0.048 . 1 . . . . . 204 THR N . 50738 1 99 . 1 . 1 50 50 ASN H H 1 8.020 0.003 . 1 . . . . . 205 ASN H . 50738 1 100 . 1 . 1 50 50 ASN CA C 13 50.207 0.017 . 1 . . . . . 205 ASN CA . 50738 1 101 . 1 . 1 50 50 ASN CB C 13 35.966 0.013 . 1 . . . . . 205 ASN CB . 50738 1 102 . 1 . 1 50 50 ASN N N 15 121.244 0.042 . 1 . . . . . 205 ASN N . 50738 1 103 . 1 . 1 51 51 PHE H H 1 7.890 0.003 . 1 . . . . . 206 PHE H . 50738 1 104 . 1 . 1 51 51 PHE CA C 13 52.766 0.001 . 1 . . . . . 206 PHE CA . 50738 1 105 . 1 . 1 51 51 PHE CB C 13 35.999 0.000 . 1 . . . . . 206 PHE CB . 50738 1 106 . 1 . 1 51 51 PHE N N 15 122.247 0.050 . 1 . . . . . 206 PHE N . 50738 1 107 . 1 . 1 52 52 PRO CA C 13 60.294 0.001 . 1 . . . . . 207 PRO CA . 50738 1 108 . 1 . 1 52 52 PRO CB C 13 29.044 0.000 . 1 . . . . . 207 PRO CB . 50738 1 109 . 1 . 1 53 53 ALA H H 1 8.191 0.001 . 1 . . . . . 208 ALA H . 50738 1 110 . 1 . 1 53 53 ALA CA C 13 49.662 0.017 . 1 . . . . . 208 ALA CA . 50738 1 111 . 1 . 1 53 53 ALA CB C 13 16.215 0.028 . 1 . . . . . 208 ALA CB . 50738 1 112 . 1 . 1 53 53 ALA N N 15 125.039 0.045 . 1 . . . . . 208 ALA N . 50738 1 113 . 1 . 1 54 54 GLY H H 1 8.106 0.002 . 1 . . . . . 209 GLY H . 50738 1 114 . 1 . 1 54 54 GLY CA C 13 42.250 0.014 . 1 . . . . . 209 GLY CA . 50738 1 115 . 1 . 1 54 54 GLY N N 15 108.984 0.044 . 1 . . . . . 209 GLY N . 50738 1 116 . 1 . 1 55 55 ILE H H 1 7.655 0.003 . 1 . . . . . 210 ILE H . 50738 1 117 . 1 . 1 55 55 ILE CA C 13 57.651 0.018 . 1 . . . . . 210 ILE CA . 50738 1 118 . 1 . 1 55 55 ILE CB C 13 35.797 0.103 . 1 . . . . . 210 ILE CB . 50738 1 119 . 1 . 1 55 55 ILE N N 15 120.473 0.035 . 1 . . . . . 210 ILE N . 50738 1 120 . 1 . 1 56 56 GLU H H 1 8.266 0.004 . 1 . . . . . 211 GLU H . 50738 1 121 . 1 . 1 56 56 GLU CA C 13 51.322 0.000 . 1 . . . . . 211 GLU CA . 50738 1 122 . 1 . 1 56 56 GLU CB C 13 26.536 0.000 . 1 . . . . . 211 GLU CB . 50738 1 123 . 1 . 1 56 56 GLU N N 15 127.807 0.079 . 1 . . . . . 211 GLU N . 50738 1 124 . 1 . 1 57 57 PRO CA C 13 60.204 0.013 . 1 . . . . . 212 PRO CA . 50738 1 125 . 1 . 1 57 57 PRO CB C 13 29.170 0.019 . 1 . . . . . 212 PRO CB . 50738 1 126 . 1 . 1 58 58 GLN H H 1 8.262 0.002 . 1 . . . . . 213 GLN H . 50738 1 127 . 1 . 1 58 58 GLN CA C 13 52.812 0.035 . 1 . . . . . 213 GLN CA . 50738 1 128 . 1 . 1 58 58 GLN CB C 13 26.556 0.000 . 1 . . . . . 213 GLN CB . 50738 1 129 . 1 . 1 58 58 GLN N N 15 121.449 0.045 . 1 . . . . . 213 GLN N . 50738 1 130 . 1 . 1 59 59 SER H H 1 8.153 0.004 . 1 . . . . . 214 SER H . 50738 1 131 . 1 . 1 59 59 SER CA C 13 55.438 0.018 . 1 . . . . . 214 SER CA . 50738 1 132 . 1 . 1 59 59 SER CB C 13 60.788 0.055 . 1 . . . . . 214 SER CB . 50738 1 133 . 1 . 1 59 59 SER N N 15 117.965 0.039 . 1 . . . . . 214 SER N . 50738 1 134 . 1 . 1 60 60 ASN H H 1 8.019 0.167 . 1 . . . . . 215 ASN H . 50738 1 135 . 1 . 1 60 60 ASN CA C 13 52.834 2.455 . 1 . . . . . 215 ASN CA . 50738 1 136 . 1 . 1 60 60 ASN CB C 13 35.879 0.048 . 1 . . . . . 215 ASN CB . 50738 1 137 . 1 . 1 60 60 ASN N N 15 121.683 0.285 . 1 . . . . . 215 ASN N . 50738 1 138 . 1 . 1 62 62 ILE H H 1 7.760 0.003 . 1 . . . . . 217 ILE H . 50738 1 139 . 1 . 1 62 62 ILE N N 15 128.640 0.069 . 1 . . . . . 217 ILE N . 50738 1 140 . 1 . 1 63 63 PRO CA C 13 59.905 0.106 . 1 . . . . . 218 PRO CA . 50738 1 141 . 1 . 1 63 63 PRO CB C 13 29.206 0.015 . 1 . . . . . 218 PRO CB . 50738 1 142 . 1 . 1 64 64 GLU H H 1 8.206 0.002 . 1 . . . . . 219 GLU H . 50738 1 143 . 1 . 1 64 64 GLU CA C 13 53.596 0.054 . 1 . . . . . 219 GLU CA . 50738 1 144 . 1 . 1 64 64 GLU CB C 13 27.393 0.047 . 1 . . . . . 219 GLU CB . 50738 1 145 . 1 . 1 64 64 GLU N N 15 122.167 0.042 . 1 . . . . . 219 GLU N . 50738 1 146 . 1 . 1 65 65 THR H H 1 8.058 0.004 . 1 . . . . . 220 THR H . 50738 1 147 . 1 . 1 65 65 THR CA C 13 56.894 0.010 . 1 . . . . . 220 THR CA . 50738 1 148 . 1 . 1 65 65 THR CB C 13 66.871 0.020 . 1 . . . . . 220 THR CB . 50738 1 149 . 1 . 1 65 65 THR N N 15 119.447 0.052 . 1 . . . . . 220 THR N . 50738 1 150 . 1 . 1 68 68 PRO CA C 13 60.408 0.019 . 1 . . . . . 223 PRO CA . 50738 1 151 . 1 . 1 68 68 PRO CB C 13 28.992 0.040 . 1 . . . . . 223 PRO CB . 50738 1 152 . 1 . 1 69 69 GLY H H 1 8.228 0.002 . 1 . . . . . 224 GLY H . 50738 1 153 . 1 . 1 69 69 GLY CA C 13 42.100 0.020 . 1 . . . . . 224 GLY CA . 50738 1 154 . 1 . 1 69 69 GLY N N 15 110.349 0.038 . 1 . . . . . 224 GLY N . 50738 1 155 . 1 . 1 70 70 TYR H H 1 7.654 0.003 . 1 . . . . . 225 TYR H . 50738 1 156 . 1 . 1 70 70 TYR CA C 13 55.416 0.016 . 1 . . . . . 225 TYR CA . 50738 1 157 . 1 . 1 70 70 TYR CB C 13 36.131 0.024 . 1 . . . . . 225 TYR CB . 50738 1 158 . 1 . 1 70 70 TYR N N 15 121.268 0.043 . 1 . . . . . 225 TYR N . 50738 1 159 . 1 . 1 71 71 ILE H H 1 7.705 0.004 . 1 . . . . . 226 ILE H . 50738 1 160 . 1 . 1 71 71 ILE CA C 13 57.338 0.003 . 1 . . . . . 226 ILE CA . 50738 1 161 . 1 . 1 71 71 ILE CB C 13 36.144 0.007 . 1 . . . . . 226 ILE CB . 50738 1 162 . 1 . 1 71 71 ILE N N 15 126.395 0.057 . 1 . . . . . 226 ILE N . 50738 1 163 . 1 . 1 72 72 SER CA C 13 55.200 0.012 . 1 . . . . . 227 SER CA . 50738 1 164 . 1 . 1 72 72 SER CB C 13 60.969 0.008 . 1 . . . . . 227 SER CB . 50738 1 165 . 1 . 1 73 73 GLU H H 1 8.393 0.003 . 1 . . . . . 228 GLU H . 50738 1 166 . 1 . 1 73 73 GLU CA C 13 53.842 0.011 . 1 . . . . . 228 GLU CA . 50738 1 167 . 1 . 1 73 73 GLU CB C 13 27.151 0.035 . 1 . . . . . 228 GLU CB . 50738 1 168 . 1 . 1 73 73 GLU N N 15 124.516 0.050 . 1 . . . . . 228 GLU N . 50738 1 169 . 1 . 1 74 74 ASP H H 1 8.053 0.000 . 1 . . . . . 229 ASP H . 50738 1 170 . 1 . 1 74 74 ASP CA C 13 51.539 0.041 . 1 . . . . . 229 ASP CA . 50738 1 171 . 1 . 1 74 74 ASP CB C 13 38.107 0.000 . 1 . . . . . 229 ASP CB . 50738 1 172 . 1 . 1 74 74 ASP N N 15 121.169 0.006 . 1 . . . . . 229 ASP N . 50738 1 173 . 1 . 1 75 75 GLY H H 1 7.987 0.002 . 1 . . . . . 230 GLY H . 50738 1 174 . 1 . 1 75 75 GLY CA C 13 42.410 0.029 . 1 . . . . . 230 GLY CA . 50738 1 175 . 1 . 1 75 75 GLY N N 15 109.948 0.041 . 1 . . . . . 230 GLY N . 50738 1 176 . 1 . 1 76 76 GLU H H 1 8.013 0.005 . 1 . . . . . 231 GLU H . 50738 1 177 . 1 . 1 76 76 GLU CA C 13 53.561 0.049 . 1 . . . . . 231 GLU CA . 50738 1 178 . 1 . 1 76 76 GLU CB C 13 27.365 0.069 . 1 . . . . . 231 GLU CB . 50738 1 179 . 1 . 1 76 76 GLU N N 15 121.246 0.051 . 1 . . . . . 231 GLU N . 50738 1 180 . 1 . 1 77 77 THR H H 1 8.072 0.002 . 1 . . . . . 232 THR H . 50738 1 181 . 1 . 1 77 77 THR CA C 13 58.881 0.014 . 1 . . . . . 232 THR CA . 50738 1 182 . 1 . 1 77 77 THR CB C 13 66.972 0.012 . 1 . . . . . 232 THR CB . 50738 1 183 . 1 . 1 77 77 THR N N 15 116.036 0.036 . 1 . . . . . 232 THR N . 50738 1 184 . 1 . 1 78 78 SER H H 1 8.164 0.001 . 1 . . . . . 233 SER H . 50738 1 185 . 1 . 1 78 78 SER CA C 13 55.629 0.022 . 1 . . . . . 233 SER CA . 50738 1 186 . 1 . 1 78 78 SER CB C 13 60.919 0.032 . 1 . . . . . 233 SER CB . 50738 1 187 . 1 . 1 78 78 SER N N 15 119.035 0.058 . 1 . . . . . 233 SER N . 50738 1 188 . 1 . 1 79 79 ASP H H 1 8.171 0.002 . 1 . . . . . 234 ASP H . 50738 1 189 . 1 . 1 79 79 ASP CA C 13 51.779 0.009 . 1 . . . . . 234 ASP CA . 50738 1 190 . 1 . 1 79 79 ASP CB C 13 37.844 0.033 . 1 . . . . . 234 ASP CB . 50738 1 191 . 1 . 1 79 79 ASP N N 15 123.134 0.062 . 1 . . . . . 234 ASP N . 50738 1 192 . 1 . 1 80 80 GLN H H 1 8.000 0.001 . 1 . . . . . 235 GLN H . 50738 1 193 . 1 . 1 80 80 GLN N N 15 121.165 0.029 . 1 . . . . . 235 GLN N . 50738 1 194 . 1 . 1 81 81 GLN H H 1 8.069 0.001 . 1 . . . . . 236 GLN H . 50738 1 195 . 1 . 1 81 81 GLN CA C 13 53.223 0.014 . 1 . . . . . 236 GLN CA . 50738 1 196 . 1 . 1 81 81 GLN CB C 13 26.169 0.041 . 1 . . . . . 236 GLN CB . 50738 1 197 . 1 . 1 81 81 GLN N N 15 121.190 0.024 . 1 . . . . . 236 GLN N . 50738 1 198 . 1 . 1 82 82 LEU H H 1 7.936 0.002 . 1 . . . . . 237 LEU H . 50738 1 199 . 1 . 1 82 82 LEU CA C 13 52.688 0.000 . 1 . . . . . 237 LEU CA . 50738 1 200 . 1 . 1 82 82 LEU CB C 13 39.330 0.046 . 1 . . . . . 237 LEU CB . 50738 1 201 . 1 . 1 82 82 LEU N N 15 123.306 0.050 . 1 . . . . . 237 LEU N . 50738 1 202 . 1 . 1 83 83 ASN H H 1 8.141 0.003 . 1 . . . . . 238 ASN H . 50738 1 203 . 1 . 1 83 83 ASN CA C 13 51.385 1.274 . 1 . . . . . 238 ASN CA . 50738 1 204 . 1 . 1 83 83 ASN CB C 13 35.703 0.000 . 1 . . . . . 238 ASN CB . 50738 1 205 . 1 . 1 83 83 ASN N N 15 119.778 0.049 . 1 . . . . . 238 ASN N . 50738 1 206 . 1 . 1 84 84 GLN H H 1 8.070 0.004 . 1 . . . . . 239 GLN H . 50738 1 207 . 1 . 1 84 84 GLN CA C 13 53.084 0.025 . 1 . . . . . 239 GLN CA . 50738 1 208 . 1 . 1 84 84 GLN CB C 13 28.472 3.869 . 1 . . . . . 239 GLN CB . 50738 1 209 . 1 . 1 84 84 GLN N N 15 121.317 0.009 . 1 . . . . . 239 GLN N . 50738 1 210 . 1 . 1 85 85 SER H H 1 8.112 0.002 . 1 . . . . . 240 SER H . 50738 1 211 . 1 . 1 85 85 SER CA C 13 55.618 0.021 . 1 . . . . . 240 SER CA . 50738 1 212 . 1 . 1 85 85 SER CB C 13 60.682 0.032 . 1 . . . . . 240 SER CB . 50738 1 213 . 1 . 1 85 85 SER N N 15 117.681 0.053 . 1 . . . . . 240 SER N . 50738 1 214 . 1 . 1 86 86 MET H H 1 8.129 0.002 . 1 . . . . . 241 MET H . 50738 1 215 . 1 . 1 86 86 MET CA C 13 52.467 0.021 . 1 . . . . . 241 MET CA . 50738 1 216 . 1 . 1 86 86 MET CB C 13 29.870 0.029 . 1 . . . . . 241 MET CB . 50738 1 217 . 1 . 1 86 86 MET N N 15 122.927 0.049 . 1 . . . . . 241 MET N . 50738 1 218 . 1 . 1 87 87 ASP H H 1 8.096 0.001 . 1 . . . . . 242 ASP H . 50738 1 219 . 1 . 1 87 87 ASP CA C 13 51.419 0.000 . 1 . . . . . 242 ASP CA . 50738 1 220 . 1 . 1 87 87 ASP CB C 13 38.134 0.019 . 1 . . . . . 242 ASP CB . 50738 1 221 . 1 . 1 87 87 ASP N N 15 122.486 0.052 . 1 . . . . . 242 ASP N . 50738 1 222 . 1 . 1 88 88 THR H H 1 7.953 0.003 . 1 . . . . . 243 THR H . 50738 1 223 . 1 . 1 88 88 THR CA C 13 59.008 0.029 . 1 . . . . . 243 THR CA . 50738 1 224 . 1 . 1 88 88 THR CB C 13 66.646 0.017 . 1 . . . . . 243 THR CB . 50738 1 225 . 1 . 1 88 88 THR N N 15 115.093 0.034 . 1 . . . . . 243 THR N . 50738 1 226 . 1 . 1 89 89 GLY H H 1 8.175 0.001 . 1 . . . . . 244 GLY H . 50738 1 227 . 1 . 1 89 89 GLY CA C 13 42.208 0.020 . 1 . . . . . 244 GLY CA . 50738 1 228 . 1 . 1 89 89 GLY N N 15 111.875 0.036 . 1 . . . . . 244 GLY N . 50738 1 229 . 1 . 1 90 90 SER H H 1 7.946 0.003 . 1 . . . . . 245 SER H . 50738 1 230 . 1 . 1 90 90 SER CA C 13 53.534 0.015 . 1 . . . . . 245 SER CA . 50738 1 231 . 1 . 1 90 90 SER CB C 13 60.393 0.055 . 1 . . . . . 245 SER CB . 50738 1 232 . 1 . 1 90 90 SER N N 15 117.800 0.039 . 1 . . . . . 245 SER N . 50738 1 233 . 1 . 1 92 92 ALA H H 1 8.121 0.002 . 1 . . . . . 247 ALA H . 50738 1 234 . 1 . 1 92 92 ALA CA C 13 49.691 0.007 . 1 . . . . . 247 ALA CA . 50738 1 235 . 1 . 1 92 92 ALA CB C 13 16.176 0.016 . 1 . . . . . 247 ALA CB . 50738 1 236 . 1 . 1 92 92 ALA N N 15 125.096 0.055 . 1 . . . . . 247 ALA N . 50738 1 237 . 1 . 1 93 93 GLU H H 1 8.081 0.004 . 1 . . . . . 248 GLU H . 50738 1 238 . 1 . 1 93 93 GLU CA C 13 53.358 0.010 . 1 . . . . . 248 GLU CA . 50738 1 239 . 1 . 1 93 93 GLU CB C 13 27.335 0.023 . 1 . . . . . 248 GLU CB . 50738 1 240 . 1 . 1 93 93 GLU N N 15 120.770 0.057 . 1 . . . . . 248 GLU N . 50738 1 241 . 1 . 1 94 94 LEU H H 1 8.030 0.004 . 1 . . . . . 249 LEU H . 50738 1 242 . 1 . 1 94 94 LEU CA C 13 51.974 0.028 . 1 . . . . . 249 LEU CA . 50738 1 243 . 1 . 1 94 94 LEU CB C 13 39.435 0.025 . 1 . . . . . 249 LEU CB . 50738 1 244 . 1 . 1 94 94 LEU N N 15 124.308 0.040 . 1 . . . . . 249 LEU N . 50738 1 245 . 1 . 1 95 95 SER H H 1 8.111 0.003 . 1 . . . . . 250 SER H . 50738 1 246 . 1 . 1 95 95 SER CA C 13 53.331 0.004 . 1 . . . . . 250 SER CA . 50738 1 247 . 1 . 1 95 95 SER CB C 13 60.218 0.026 . 1 . . . . . 250 SER CB . 50738 1 248 . 1 . 1 95 95 SER N N 15 118.977 0.047 . 1 . . . . . 250 SER N . 50738 1 249 . 1 . 1 96 96 PRO CA C 13 60.469 0.016 . 1 . . . . . 251 PRO CA . 50738 1 250 . 1 . 1 96 96 PRO CB C 13 29.284 0.019 . 1 . . . . . 251 PRO CB . 50738 1 251 . 1 . 1 97 97 THR H H 1 8.027 0.002 . 1 . . . . . 252 THR H . 50738 1 252 . 1 . 1 97 97 THR CA C 13 59.054 0.055 . 1 . . . . . 252 THR CA . 50738 1 253 . 1 . 1 97 97 THR CB C 13 66.786 0.056 . 1 . . . . . 252 THR CB . 50738 1 254 . 1 . 1 97 97 THR N N 15 114.981 0.035 . 1 . . . . . 252 THR N . 50738 1 255 . 1 . 1 98 98 THR H H 1 7.841 0.003 . 1 . . . . . 253 THR H . 50738 1 256 . 1 . 1 98 98 THR N N 15 117.948 0.056 . 1 . . . . . 253 THR N . 50738 1 257 . 1 . 1 99 99 LEU H H 1 8.038 0.003 . 1 . . . . . 254 LEU H . 50738 1 258 . 1 . 1 99 99 LEU CA C 13 51.995 0.027 . 1 . . . . . 254 LEU CA . 50738 1 259 . 1 . 1 99 99 LEU CB C 13 39.432 0.039 . 1 . . . . . 254 LEU CB . 50738 1 260 . 1 . 1 99 99 LEU N N 15 125.803 0.051 . 1 . . . . . 254 LEU N . 50738 1 261 . 1 . 1 100 100 SER H H 1 8.095 0.002 . 1 . . . . . 255 SER H . 50738 1 262 . 1 . 1 100 100 SER CA C 13 53.461 0.001 . 1 . . . . . 255 SER CA . 50738 1 263 . 1 . 1 100 100 SER CB C 13 60.195 0.009 . 1 . . . . . 255 SER CB . 50738 1 264 . 1 . 1 100 100 SER N N 15 119.373 0.039 . 1 . . . . . 255 SER N . 50738 1 265 . 1 . 1 105 105 SER CA C 13 56.252 0.116 . 1 . . . . . 260 SER CA . 50738 1 266 . 1 . 1 105 105 SER CB C 13 60.628 0.005 . 1 . . . . . 260 SER CB . 50738 1 267 . 1 . 1 106 106 LEU H H 1 8.049 0.007 . 1 . . . . . 261 LEU H . 50738 1 268 . 1 . 1 106 106 LEU CA C 13 52.219 0.502 . 1 . . . . . 261 LEU CA . 50738 1 269 . 1 . 1 106 106 LEU CB C 13 39.175 0.053 . 1 . . . . . 261 LEU CB . 50738 1 270 . 1 . 1 106 106 LEU N N 15 124.530 0.102 . 1 . . . . . 261 LEU N . 50738 1 271 . 1 . 1 107 107 ASP H H 1 7.481 0.006 . 1 . . . . . 262 ASP H . 50738 1 272 . 1 . 1 107 107 ASP CA C 13 53.798 0.728 . 1 . . . . . 262 ASP CA . 50738 1 273 . 1 . 1 107 107 ASP CB C 13 38.885 0.024 . 1 . . . . . 262 ASP CB . 50738 1 274 . 1 . 1 107 107 ASP N N 15 126.673 0.059 . 1 . . . . . 262 ASP N . 50738 1 stop_ save_