data_50473 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50473 _Entry.Title ; Backbone Resonance Assignments of OmpR DNA-binding domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-21 _Entry.Accession_date 2020-09-21 _Entry.Last_release_date 2020-09-21 _Entry.Original_release_date 2020-09-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 1 _Entry.Generated_software_label $software_1 _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 Sushant Sadotra . . . . 50473 2 Yuan-Chao Lou . . . . 50473 3 Chinpan Chen . . . . 50473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 262 50473 '15N chemical shifts' 92 50473 '1H chemical shifts' 92 50473 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 . . 2020-12-29 . original BMRB . 50473 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50473 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33152421 _Citation.DOI 10.1016/j.jsb.2020.107638 _Citation.Full_citation . _Citation.Title ; Structural basis for promoter DNA recognition by the response regulator OmpR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 213 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _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 107638 _Citation.Page_last 107638 _Citation.Year 2020 _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 Sushant Sadotra S. . . . 50473 1 2 Yuan-Chao Lou Y. C. . . 50473 1 3 Hao-Cheng Tang H. C. . . 50473 1 4 Yi-Chih Chiu Y. C. . . 50473 1 5 Chun-Hua Hsu C. H. . . 50473 1 6 Chinpan Chen C. . . . 50473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50473 _Assembly.ID 1 _Assembly.Name OmpRc _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 OmpRc 1 $entity_1 . . yes native no no . . . 50473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50473 _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 ; VIAFGKFKLNLGTREMFRED EPMPLTSGEFAVLKALVSHP REPLSRDKLMNLARGREYSA MERSIDVQISRLRRMVEEDP AHPRYIQTVWGLGYVFVPDG SKA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 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 1 137 VAL . 50473 1 2 138 ILE . 50473 1 3 139 ALA . 50473 1 4 140 PHE . 50473 1 5 141 GLY . 50473 1 6 142 LYS . 50473 1 7 143 PHE . 50473 1 8 144 LYS . 50473 1 9 145 LEU . 50473 1 10 146 ASN . 50473 1 11 147 LEU . 50473 1 12 148 GLY . 50473 1 13 149 THR . 50473 1 14 150 ARG . 50473 1 15 151 GLU . 50473 1 16 152 MET . 50473 1 17 153 PHE . 50473 1 18 154 ARG . 50473 1 19 155 GLU . 50473 1 20 156 ASP . 50473 1 21 157 GLU . 50473 1 22 158 PRO . 50473 1 23 159 MET . 50473 1 24 160 PRO . 50473 1 25 161 LEU . 50473 1 26 162 THR . 50473 1 27 163 SER . 50473 1 28 164 GLY . 50473 1 29 165 GLU . 50473 1 30 166 PHE . 50473 1 31 167 ALA . 50473 1 32 168 VAL . 50473 1 33 169 LEU . 50473 1 34 170 LYS . 50473 1 35 171 ALA . 50473 1 36 172 LEU . 50473 1 37 173 VAL . 50473 1 38 174 SER . 50473 1 39 175 HIS . 50473 1 40 176 PRO . 50473 1 41 177 ARG . 50473 1 42 178 GLU . 50473 1 43 179 PRO . 50473 1 44 180 LEU . 50473 1 45 181 SER . 50473 1 46 182 ARG . 50473 1 47 183 ASP . 50473 1 48 184 LYS . 50473 1 49 185 LEU . 50473 1 50 186 MET . 50473 1 51 187 ASN . 50473 1 52 188 LEU . 50473 1 53 189 ALA . 50473 1 54 190 ARG . 50473 1 55 191 GLY . 50473 1 56 192 ARG . 50473 1 57 193 GLU . 50473 1 58 194 TYR . 50473 1 59 195 SER . 50473 1 60 196 ALA . 50473 1 61 197 MET . 50473 1 62 198 GLU . 50473 1 63 199 ARG . 50473 1 64 200 SER . 50473 1 65 201 ILE . 50473 1 66 202 ASP . 50473 1 67 203 VAL . 50473 1 68 204 GLN . 50473 1 69 205 ILE . 50473 1 70 206 SER . 50473 1 71 207 ARG . 50473 1 72 208 LEU . 50473 1 73 209 ARG . 50473 1 74 210 ARG . 50473 1 75 211 MET . 50473 1 76 212 VAL . 50473 1 77 213 GLU . 50473 1 78 214 GLU . 50473 1 79 215 ASP . 50473 1 80 216 PRO . 50473 1 81 217 ALA . 50473 1 82 218 HIS . 50473 1 83 219 PRO . 50473 1 84 220 ARG . 50473 1 85 221 TYR . 50473 1 86 222 ILE . 50473 1 87 223 GLN . 50473 1 88 224 THR . 50473 1 89 225 VAL . 50473 1 90 226 TRP . 50473 1 91 227 GLY . 50473 1 92 228 LEU . 50473 1 93 229 GLY . 50473 1 94 230 TYR . 50473 1 95 231 VAL . 50473 1 96 232 PHE . 50473 1 97 233 VAL . 50473 1 98 234 PRO . 50473 1 99 235 ASP . 50473 1 100 236 GLY . 50473 1 101 237 SER . 50473 1 102 238 LYS . 50473 1 103 239 ALA . 50473 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 . VAL 1 1 50473 1 . ILE 2 2 50473 1 . ALA 3 3 50473 1 . PHE 4 4 50473 1 . GLY 5 5 50473 1 . LYS 6 6 50473 1 . PHE 7 7 50473 1 . LYS 8 8 50473 1 . LEU 9 9 50473 1 . ASN 10 10 50473 1 . LEU 11 11 50473 1 . GLY 12 12 50473 1 . THR 13 13 50473 1 . ARG 14 14 50473 1 . GLU 15 15 50473 1 . MET 16 16 50473 1 . PHE 17 17 50473 1 . ARG 18 18 50473 1 . GLU 19 19 50473 1 . ASP 20 20 50473 1 . GLU 21 21 50473 1 . PRO 22 22 50473 1 . MET 23 23 50473 1 . PRO 24 24 50473 1 . LEU 25 25 50473 1 . THR 26 26 50473 1 . SER 27 27 50473 1 . GLY 28 28 50473 1 . GLU 29 29 50473 1 . PHE 30 30 50473 1 . ALA 31 31 50473 1 . VAL 32 32 50473 1 . LEU 33 33 50473 1 . LYS 34 34 50473 1 . ALA 35 35 50473 1 . LEU 36 36 50473 1 . VAL 37 37 50473 1 . SER 38 38 50473 1 . HIS 39 39 50473 1 . PRO 40 40 50473 1 . ARG 41 41 50473 1 . GLU 42 42 50473 1 . PRO 43 43 50473 1 . LEU 44 44 50473 1 . SER 45 45 50473 1 . ARG 46 46 50473 1 . ASP 47 47 50473 1 . LYS 48 48 50473 1 . LEU 49 49 50473 1 . MET 50 50 50473 1 . ASN 51 51 50473 1 . LEU 52 52 50473 1 . ALA 53 53 50473 1 . ARG 54 54 50473 1 . GLY 55 55 50473 1 . ARG 56 56 50473 1 . GLU 57 57 50473 1 . TYR 58 58 50473 1 . SER 59 59 50473 1 . ALA 60 60 50473 1 . MET 61 61 50473 1 . GLU 62 62 50473 1 . ARG 63 63 50473 1 . SER 64 64 50473 1 . ILE 65 65 50473 1 . ASP 66 66 50473 1 . VAL 67 67 50473 1 . GLN 68 68 50473 1 . ILE 69 69 50473 1 . SER 70 70 50473 1 . ARG 71 71 50473 1 . LEU 72 72 50473 1 . ARG 73 73 50473 1 . ARG 74 74 50473 1 . MET 75 75 50473 1 . VAL 76 76 50473 1 . GLU 77 77 50473 1 . GLU 78 78 50473 1 . ASP 79 79 50473 1 . PRO 80 80 50473 1 . ALA 81 81 50473 1 . HIS 82 82 50473 1 . PRO 83 83 50473 1 . ARG 84 84 50473 1 . TYR 85 85 50473 1 . ILE 86 86 50473 1 . GLN 87 87 50473 1 . THR 88 88 50473 1 . VAL 89 89 50473 1 . TRP 90 90 50473 1 . GLY 91 91 50473 1 . LEU 92 92 50473 1 . GLY 93 93 50473 1 . TYR 94 94 50473 1 . VAL 95 95 50473 1 . PHE 96 96 50473 1 . VAL 97 97 50473 1 . PRO 98 98 50473 1 . ASP 99 99 50473 1 . GLY 100 100 50473 1 . SER 101 101 50473 1 . LYS 102 102 50473 1 . ALA 103 103 50473 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 50473 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50473 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 50473 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-29b . . . 50473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50473 _Sample.ID 1 _Sample.Name OmpRc _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OmpRc '[U-100% 15N]' . . 1 $entity_1 . . 1.1 1 1.2 mM . . . . 50473 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 50473 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 50473 1 temperature 298 . K 50473 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50473 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50473 1 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 50473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AV800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50473 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50473 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50473 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50473 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50473 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50473 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 50473 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'OmpRc chemical shift reference set' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 na protons . . . . ppm 0 internal direct 1 . . . . . 50473 1 N 15 '[15N] ammonium nitrate' nitrogen . . . . ppm 0 internal direct 1 . . . . . 50473 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 50473 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'OmpRc chemical shift list' _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 2 '3D HNCACB' . . . 50473 1 3 '3D CBCA(CO)NH' . . . 50473 1 4 '3D HNCO' . . . 50473 1 5 '3D HN(CA)CO' . . . 50473 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 . . 50473 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 1 1 VAL H H 1 7.979 0.040 . 1 . . . . . 137 VAL H . 50473 1 2 . 1 . 1 1 1 VAL C C 13 175.865 0.4 . 1 . . . . . 137 VAL C . 50473 1 3 . 1 . 1 1 1 VAL CA C 13 61.186 0.4 . 1 . . . . . 137 VAL CA . 50473 1 4 . 1 . 1 1 1 VAL CB C 13 33.981 0.4 . 1 . . . . . 137 VAL CB . 50473 1 5 . 1 . 1 1 1 VAL N N 15 119.296 0.4 . 1 . . . . . 137 VAL N . 50473 1 6 . 1 . 1 2 2 ILE H H 1 9.105 0.040 . 1 . . . . . 138 ILE H . 50473 1 7 . 1 . 1 2 2 ILE C C 13 173.724 0.4 . 1 . . . . . 138 ILE C . 50473 1 8 . 1 . 1 2 2 ILE CA C 13 59.601 0.4 . 1 . . . . . 138 ILE CA . 50473 1 9 . 1 . 1 2 2 ILE CB C 13 39.726 0.4 . 1 . . . . . 138 ILE CB . 50473 1 10 . 1 . 1 2 2 ILE N N 15 127.899 0.4 . 1 . . . . . 138 ILE N . 50473 1 11 . 1 . 1 3 3 ALA H H 1 8.783 0.040 . 1 . . . . . 139 ALA H . 50473 1 12 . 1 . 1 3 3 ALA C C 13 176.996 0.4 . 1 . . . . . 139 ALA C . 50473 1 13 . 1 . 1 3 3 ALA CA C 13 50.489 0.4 . 1 . . . . . 139 ALA CA . 50473 1 14 . 1 . 1 3 3 ALA CB C 13 21.832 0.4 . 1 . . . . . 139 ALA CB . 50473 1 15 . 1 . 1 3 3 ALA N N 15 129.928 0.4 . 1 . . . . . 139 ALA N . 50473 1 16 . 1 . 1 4 4 PHE H H 1 8.007 0.040 . 1 . . . . . 140 PHE H . 50473 1 17 . 1 . 1 4 4 PHE C C 13 173.525 0.4 . 1 . . . . . 140 PHE C . 50473 1 18 . 1 . 1 4 4 PHE CA C 13 55.903 0.4 . 1 . . . . . 140 PHE CA . 50473 1 19 . 1 . 1 4 4 PHE CB C 13 39.264 0.4 . 1 . . . . . 140 PHE CB . 50473 1 20 . 1 . 1 4 4 PHE N N 15 118.805 0.4 . 1 . . . . . 140 PHE N . 50473 1 21 . 1 . 1 5 5 GLY H H 1 9.354 0.040 . 1 . . . . . 141 GLY H . 50473 1 22 . 1 . 1 5 5 GLY C C 13 176.213 0.4 . 1 . . . . . 141 GLY C . 50473 1 23 . 1 . 1 5 5 GLY CA C 13 47.584 0.4 . 1 . . . . . 141 GLY CA . 50473 1 24 . 1 . 1 5 5 GLY N N 15 112.966 0.4 . 1 . . . . . 141 GLY N . 50473 1 25 . 1 . 1 6 6 LYS H H 1 8.169 0.040 . 1 . . . . . 142 LYS H . 50473 1 26 . 1 . 1 6 6 LYS C C 13 174.927 0.4 . 1 . . . . . 142 LYS C . 50473 1 27 . 1 . 1 6 6 LYS CA C 13 55.969 0.4 . 1 . . . . . 142 LYS CA . 50473 1 28 . 1 . 1 6 6 LYS CB C 13 32.397 0.4 . 1 . . . . . 142 LYS CB . 50473 1 29 . 1 . 1 6 6 LYS N N 15 126.779 0.4 . 1 . . . . . 142 LYS N . 50473 1 30 . 1 . 1 7 7 PHE H H 1 8.602 0.040 . 1 . . . . . 143 PHE H . 50473 1 31 . 1 . 1 7 7 PHE C C 13 176.867 0.4 . 1 . . . . . 143 PHE C . 50473 1 32 . 1 . 1 7 7 PHE CA C 13 57.554 0.4 . 1 . . . . . 143 PHE CA . 50473 1 33 . 1 . 1 7 7 PHE CB C 13 41.179 0.4 . 1 . . . . . 143 PHE CB . 50473 1 34 . 1 . 1 7 7 PHE N N 15 119.800 0.4 . 1 . . . . . 143 PHE N . 50473 1 35 . 1 . 1 8 8 LYS H H 1 8.742 0.040 . 1 . . . . . 144 LYS H . 50473 1 36 . 1 . 1 8 8 LYS C C 13 174.273 0.4 . 1 . . . . . 144 LYS C . 50473 1 37 . 1 . 1 8 8 LYS CA C 13 55.771 0.4 . 1 . . . . . 144 LYS CA . 50473 1 38 . 1 . 1 8 8 LYS CB C 13 36.755 0.4 . 1 . . . . . 144 LYS CB . 50473 1 39 . 1 . 1 8 8 LYS N N 15 120.566 0.4 . 1 . . . . . 144 LYS N . 50473 1 40 . 1 . 1 9 9 LEU H H 1 9.405 0.040 . 1 . . . . . 145 LEU H . 50473 1 41 . 1 . 1 9 9 LEU CA C 13 53.394 0.4 . 1 . . . . . 145 LEU CA . 50473 1 42 . 1 . 1 9 9 LEU CB C 13 45.735 0.4 . 1 . . . . . 145 LEU CB . 50473 1 43 . 1 . 1 9 9 LEU N N 15 125.033 0.4 . 1 . . . . . 145 LEU N . 50473 1 44 . 1 . 1 10 10 ASN H H 1 9.606 0.040 . 1 . . . . . 146 ASN H . 50473 1 45 . 1 . 1 10 10 ASN C C 13 175.956 0.4 . 1 . . . . . 146 ASN C . 50473 1 46 . 1 . 1 10 10 ASN CA C 13 52.248 0.4 . 1 . . . . . 146 ASN CA . 50473 1 47 . 1 . 1 10 10 ASN CB C 13 39.252 0.4 . 1 . . . . . 146 ASN CB . 50473 1 48 . 1 . 1 10 10 ASN N N 15 126.555 0.4 . 1 . . . . . 146 ASN N . 50473 1 49 . 1 . 1 11 11 LEU H H 1 8.738 0.040 . 1 . . . . . 147 LEU H . 50473 1 50 . 1 . 1 11 11 LEU C C 13 177.931 0.4 . 1 . . . . . 147 LEU C . 50473 1 51 . 1 . 1 11 11 LEU CA C 13 57.554 0.4 . 1 . . . . . 147 LEU CA . 50473 1 52 . 1 . 1 11 11 LEU CB C 13 41.575 0.4 . 1 . . . . . 147 LEU CB . 50473 1 53 . 1 . 1 11 11 LEU N N 15 124.057 0.4 . 1 . . . . . 147 LEU N . 50473 1 54 . 1 . 1 12 12 GLY H H 1 8.438 0.040 . 1 . . . . . 148 GLY H . 50473 1 55 . 1 . 1 12 12 GLY C C 13 175.477 0.4 . 1 . . . . . 148 GLY C . 50473 1 56 . 1 . 1 12 12 GLY CA C 13 46.395 0.4 . 1 . . . . . 148 GLY CA . 50473 1 57 . 1 . 1 12 12 GLY N N 15 105.401 0.4 . 1 . . . . . 148 GLY N . 50473 1 58 . 1 . 1 13 13 THR H H 1 7.485 0.040 . 1 . . . . . 149 THR H . 50473 1 59 . 1 . 1 13 13 THR C C 13 175.360 0.4 . 1 . . . . . 149 THR C . 50473 1 60 . 1 . 1 13 13 THR CA C 13 61.516 0.4 . 1 . . . . . 149 THR CA . 50473 1 61 . 1 . 1 13 13 THR CB C 13 69.241 0.4 . 1 . . . . . 149 THR CB . 50473 1 62 . 1 . 1 13 13 THR N N 15 109.927 0.4 . 1 . . . . . 149 THR N . 50473 1 63 . 1 . 1 14 14 ARG H H 1 7.680 0.040 . 1 . . . . . 150 ARG H . 50473 1 64 . 1 . 1 14 14 ARG C C 13 174.121 0.4 . 1 . . . . . 150 ARG C . 50473 1 65 . 1 . 1 14 14 ARG CA C 13 57.158 0.4 . 1 . . . . . 150 ARG CA . 50473 1 66 . 1 . 1 14 14 ARG CB C 13 26.322 0.4 . 1 . . . . . 150 ARG CB . 50473 1 67 . 1 . 1 14 14 ARG N N 15 115.857 0.4 . 1 . . . . . 150 ARG N . 50473 1 68 . 1 . 1 15 15 GLU H H 1 7.374 0.040 . 1 . . . . . 151 GLU H . 50473 1 69 . 1 . 1 15 15 GLU C C 13 173.829 0.4 . 1 . . . . . 151 GLU C . 50473 1 70 . 1 . 1 15 15 GLU CA C 13 55.441 0.4 . 1 . . . . . 151 GLU CA . 50473 1 71 . 1 . 1 15 15 GLU CB C 13 34.774 0.4 . 1 . . . . . 151 GLU CB . 50473 1 72 . 1 . 1 15 15 GLU N N 15 116.309 0.4 . 1 . . . . . 151 GLU N . 50473 1 73 . 1 . 1 17 17 PHE H H 1 9.106 0.040 . 1 . . . . . 153 PHE H . 50473 1 74 . 1 . 1 17 17 PHE C C 13 174.752 0.4 . 1 . . . . . 153 PHE C . 50473 1 75 . 1 . 1 17 17 PHE CA C 13 56.366 0.4 . 1 . . . . . 153 PHE CA . 50473 1 76 . 1 . 1 17 17 PHE CB C 13 43.820 0.4 . 1 . . . . . 153 PHE CB . 50473 1 77 . 1 . 1 17 17 PHE N N 15 123.329 0.4 . 1 . . . . . 153 PHE N . 50473 1 78 . 1 . 1 18 18 ARG H H 1 9.163 0.040 . 1 . . . . . 154 ARG H . 50473 1 79 . 1 . 1 18 18 ARG C C 13 176.236 0.4 . 1 . . . . . 154 ARG C . 50473 1 80 . 1 . 1 18 18 ARG CA C 13 55.045 0.4 . 1 . . . . . 154 ARG CA . 50473 1 81 . 1 . 1 18 18 ARG CB C 13 31.340 0.4 . 1 . . . . . 154 ARG CB . 50473 1 82 . 1 . 1 18 18 ARG N N 15 123.048 0.4 . 1 . . . . . 154 ARG N . 50473 1 83 . 1 . 1 19 19 GLU H H 1 8.946 0.040 . 1 . . . . . 155 GLU H . 50473 1 84 . 1 . 1 19 19 GLU C C 13 174.927 0.4 . 1 . . . . . 155 GLU C . 50473 1 85 . 1 . 1 19 19 GLU CA C 13 59.205 0.4 . 1 . . . . . 155 GLU CA . 50473 1 86 . 1 . 1 19 19 GLU CB C 13 27.378 0.4 . 1 . . . . . 155 GLU CB . 50473 1 87 . 1 . 1 19 19 GLU N N 15 126.607 0.4 . 1 . . . . . 155 GLU N . 50473 1 88 . 1 . 1 20 20 ASP H H 1 8.160 0.040 . 1 . . . . . 156 ASP H . 50473 1 89 . 1 . 1 20 20 ASP C C 13 178.971 0.4 . 1 . . . . . 156 ASP C . 50473 1 90 . 1 . 1 20 20 ASP CA C 13 57.224 0.4 . 1 . . . . . 156 ASP CA . 50473 1 91 . 1 . 1 20 20 ASP CB C 13 45.248 0.4 . 1 . . . . . 156 ASP CB . 50473 1 92 . 1 . 1 20 20 ASP N N 15 125.299 0.4 . 1 . . . . . 156 ASP N . 50473 1 93 . 1 . 1 21 21 GLU H H 1 8.444 0.040 . 1 . . . . . 157 GLU H . 50473 1 94 . 1 . 1 21 21 GLU C C 13 174.179 0.4 . 1 . . . . . 157 GLU C . 50473 1 95 . 1 . 1 21 21 GLU CA C 13 53.592 0.4 . 1 . . . . . 157 GLU CA . 50473 1 96 . 1 . 1 21 21 GLU CB C 13 31.208 0.4 . 1 . . . . . 157 GLU CB . 50473 1 97 . 1 . 1 21 21 GLU N N 15 123.449 0.4 . 1 . . . . . 157 GLU N . 50473 1 98 . 1 . 1 23 23 MET H H 1 8.151 0.040 . 1 . . . . . 159 MET H . 50473 1 99 . 1 . 1 23 23 MET C C 13 176.178 0.4 . 1 . . . . . 159 MET C . 50473 1 100 . 1 . 1 23 23 MET CA C 13 56.167 0.4 . 1 . . . . . 159 MET CA . 50473 1 101 . 1 . 1 23 23 MET CB C 13 30.944 0.4 . 1 . . . . . 159 MET CB . 50473 1 102 . 1 . 1 23 23 MET N N 15 119.169 0.4 . 1 . . . . . 159 MET N . 50473 1 103 . 1 . 1 25 25 LEU H H 1 8.173 0.040 . 1 . . . . . 161 LEU H . 50473 1 104 . 1 . 1 25 25 LEU C C 13 178.176 0.4 . 1 . . . . . 161 LEU C . 50473 1 105 . 1 . 1 25 25 LEU CA C 13 53.658 0.4 . 1 . . . . . 161 LEU CA . 50473 1 106 . 1 . 1 25 25 LEU CB C 13 46.197 0.4 . 1 . . . . . 161 LEU CB . 50473 1 107 . 1 . 1 25 25 LEU N N 15 123.034 0.4 . 1 . . . . . 161 LEU N . 50473 1 108 . 1 . 1 26 26 THR H H 1 9.187 0.040 . 1 . . . . . 162 THR H . 50473 1 109 . 1 . 1 26 26 THR C C 13 175.652 0.4 . 1 . . . . . 162 THR C . 50473 1 110 . 1 . 1 26 26 THR CA C 13 61.054 0.4 . 1 . . . . . 162 THR CA . 50473 1 111 . 1 . 1 26 26 THR CB C 13 70.760 0.4 . 1 . . . . . 162 THR CB . 50473 1 112 . 1 . 1 26 26 THR N N 15 115.294 0.4 . 1 . . . . . 162 THR N . 50473 1 113 . 1 . 1 27 27 SER H H 1 9.091 0.040 . 1 . . . . . 163 SER H . 50473 1 114 . 1 . 1 27 27 SER C C 13 175.656 0.4 . 1 . . . . . 163 SER C . 50473 1 115 . 1 . 1 27 27 SER CA C 13 61.991 0.4 . 1 . . . . . 163 SER CA . 50473 1 116 . 1 . 1 27 27 SER CB C 13 62.848 0.4 . 1 . . . . . 163 SER CB . 50473 1 117 . 1 . 1 27 27 SER N N 15 116.411 0.4 . 1 . . . . . 163 SER N . 50473 1 118 . 1 . 1 28 28 GLY H H 1 8.639 0.040 . 1 . . . . . 164 GLY H . 50473 1 119 . 1 . 1 28 28 GLY C C 13 175.594 0.4 . 1 . . . . . 164 GLY C . 50473 1 120 . 1 . 1 28 28 GLY CA C 13 46.989 0.4 . 1 . . . . . 164 GLY CA . 50473 1 121 . 1 . 1 28 28 GLY N N 15 110.779 0.4 . 1 . . . . . 164 GLY N . 50473 1 122 . 1 . 1 29 29 GLU H H 1 7.635 0.040 . 1 . . . . . 165 GLU H . 50473 1 123 . 1 . 1 29 29 GLU C C 13 178.586 0.4 . 1 . . . . . 165 GLU C . 50473 1 124 . 1 . 1 29 29 GLU CA C 13 59.403 0.4 . 1 . . . . . 165 GLU CA . 50473 1 125 . 1 . 1 29 29 GLU CB C 13 30.284 0.4 . 1 . . . . . 165 GLU CB . 50473 1 126 . 1 . 1 29 29 GLU N N 15 121.940 0.4 . 1 . . . . . 165 GLU N . 50473 1 127 . 1 . 1 30 30 PHE H H 1 8.696 0.040 . 1 . . . . . 166 PHE H . 50473 1 128 . 1 . 1 30 30 PHE C C 13 175.734 0.4 . 1 . . . . . 166 PHE C . 50473 1 129 . 1 . 1 30 30 PHE CA C 13 62.308 0.4 . 1 . . . . . 166 PHE CA . 50473 1 130 . 1 . 1 30 30 PHE CB C 13 38.670 0.4 . 1 . . . . . 166 PHE CB . 50473 1 131 . 1 . 1 30 30 PHE N N 15 117.109 0.4 . 1 . . . . . 166 PHE N . 50473 1 132 . 1 . 1 31 31 ALA H H 1 8.090 0.040 . 1 . . . . . 167 ALA H . 50473 1 133 . 1 . 1 31 31 ALA C C 13 180.689 0.4 . 1 . . . . . 167 ALA C . 50473 1 134 . 1 . 1 31 31 ALA CA C 13 55.441 0.4 . 1 . . . . . 167 ALA CA . 50473 1 135 . 1 . 1 31 31 ALA CB C 13 18.663 0.4 . 1 . . . . . 167 ALA CB . 50473 1 136 . 1 . 1 31 31 ALA N N 15 119.804 0.4 . 1 . . . . . 167 ALA N . 50473 1 137 . 1 . 1 32 32 VAL H H 1 7.494 0.040 . 1 . . . . . 168 VAL H . 50473 1 138 . 1 . 1 32 32 VAL C C 13 176.412 0.4 . 1 . . . . . 168 VAL C . 50473 1 139 . 1 . 1 32 32 VAL CA C 13 66.534 0.4 . 1 . . . . . 168 VAL CA . 50473 1 140 . 1 . 1 32 32 VAL CB C 13 31.736 0.4 . 1 . . . . . 168 VAL CB . 50473 1 141 . 1 . 1 32 32 VAL N N 15 117.316 0.4 . 1 . . . . . 168 VAL N . 50473 1 142 . 1 . 1 33 33 LEU H H 1 8.145 0.040 . 1 . . . . . 169 LEU H . 50473 1 143 . 1 . 1 33 33 LEU C C 13 177.253 0.4 . 1 . . . . . 169 LEU C . 50473 1 144 . 1 . 1 33 33 LEU CA C 13 52.998 0.4 . 1 . . . . . 169 LEU CA . 50473 1 145 . 1 . 1 33 33 LEU CB C 13 41.352 0.4 . 1 . . . . . 169 LEU CB . 50473 1 146 . 1 . 1 33 33 LEU N N 15 120.624 0.4 . 1 . . . . . 169 LEU N . 50473 1 147 . 1 . 1 34 34 LYS H H 1 8.924 0.040 . 1 . . . . . 170 LYS H . 50473 1 148 . 1 . 1 34 34 LYS C C 13 178.574 0.4 . 1 . . . . . 170 LYS C . 50473 1 149 . 1 . 1 34 34 LYS CA C 13 59.296 0.4 . 1 . . . . . 170 LYS CA . 50473 1 150 . 1 . 1 34 34 LYS CB C 13 31.010 0.4 . 1 . . . . . 170 LYS CB . 50473 1 151 . 1 . 1 34 34 LYS N N 15 117.427 0.4 . 1 . . . . . 170 LYS N . 50473 1 152 . 1 . 1 35 35 ALA H H 1 7.250 0.040 . 1 . . . . . 171 ALA H . 50473 1 153 . 1 . 1 35 35 ALA C C 13 178.714 0.4 . 1 . . . . . 171 ALA C . 50473 1 154 . 1 . 1 35 35 ALA CA C 13 55.507 0.4 . 1 . . . . . 171 ALA CA . 50473 1 155 . 1 . 1 35 35 ALA CB C 13 18.795 0.4 . 1 . . . . . 171 ALA CB . 50473 1 156 . 1 . 1 35 35 ALA N N 15 122.320 0.4 . 1 . . . . . 171 ALA N . 50473 1 157 . 1 . 1 36 36 LEU H H 1 7.522 0.040 . 1 . . . . . 172 LEU H . 50473 1 158 . 1 . 1 36 36 LEU C C 13 179.135 0.4 . 1 . . . . . 172 LEU C . 50473 1 159 . 1 . 1 36 36 LEU CA C 13 58.412 0.4 . 1 . . . . . 172 LEU CA . 50473 1 160 . 1 . 1 36 36 LEU CB C 13 42.433 0.4 . 1 . . . . . 172 LEU CB . 50473 1 161 . 1 . 1 36 36 LEU N N 15 117.057 0.4 . 1 . . . . . 172 LEU N . 50473 1 162 . 1 . 1 37 37 VAL H H 1 8.351 0.040 . 1 . . . . . 173 VAL H . 50473 1 163 . 1 . 1 37 37 VAL C C 13 176.891 0.4 . 1 . . . . . 173 VAL C . 50473 1 164 . 1 . 1 37 37 VAL CA C 13 63.101 0.4 . 1 . . . . . 173 VAL CA . 50473 1 165 . 1 . 1 37 37 VAL CB C 13 30.482 0.4 . 1 . . . . . 173 VAL CB . 50473 1 166 . 1 . 1 37 37 VAL N N 15 110.687 0.4 . 1 . . . . . 173 VAL N . 50473 1 167 . 1 . 1 38 38 SER H H 1 7.438 0.040 . 1 . . . . . 174 SER H . 50473 1 168 . 1 . 1 38 38 SER C C 13 173.139 0.4 . 1 . . . . . 174 SER C . 50473 1 169 . 1 . 1 38 38 SER CA C 13 59.073 0.4 . 1 . . . . . 174 SER CA . 50473 1 170 . 1 . 1 38 38 SER CB C 13 63.695 0.4 . 1 . . . . . 174 SER CB . 50473 1 171 . 1 . 1 38 38 SER N N 15 111.815 0.4 . 1 . . . . . 174 SER N . 50473 1 172 . 1 . 1 39 39 HIS H H 1 7.578 0.040 . 1 . . . . . 175 HIS H . 50473 1 173 . 1 . 1 39 39 HIS C C 13 171.748 0.4 . 1 . . . . . 175 HIS C . 50473 1 174 . 1 . 1 39 39 HIS CA C 13 54.517 0.4 . 1 . . . . . 175 HIS CA . 50473 1 175 . 1 . 1 39 39 HIS CB C 13 29.029 0.4 . 1 . . . . . 175 HIS CB . 50473 1 176 . 1 . 1 39 39 HIS N N 15 120.444 0.4 . 1 . . . . . 175 HIS N . 50473 1 177 . 1 . 1 41 41 ARG H H 1 9.510 0.040 . 1 . . . . . 177 ARG H . 50473 1 178 . 1 . 1 41 41 ARG C C 13 173.759 0.4 . 1 . . . . . 177 ARG C . 50473 1 179 . 1 . 1 41 41 ARG CA C 13 58.809 0.4 . 1 . . . . . 177 ARG CA . 50473 1 180 . 1 . 1 41 41 ARG CB C 13 27.775 0.4 . 1 . . . . . 177 ARG CB . 50473 1 181 . 1 . 1 41 41 ARG N N 15 113.531 0.4 . 1 . . . . . 177 ARG N . 50473 1 182 . 1 . 1 42 42 GLU H H 1 7.850 0.040 . 1 . . . . . 178 GLU H . 50473 1 183 . 1 . 1 42 42 GLU C C 13 172.602 0.4 . 1 . . . . . 178 GLU C . 50473 1 184 . 1 . 1 42 42 GLU CA C 13 52.734 0.4 . 1 . . . . . 178 GLU CA . 50473 1 185 . 1 . 1 42 42 GLU CB C 13 31.604 0.4 . 1 . . . . . 178 GLU CB . 50473 1 186 . 1 . 1 42 42 GLU N N 15 122.428 0.4 . 1 . . . . . 178 GLU N . 50473 1 187 . 1 . 1 44 44 LEU H H 1 9.332 0.040 . 1 . . . . . 180 LEU H . 50473 1 188 . 1 . 1 44 44 LEU CA C 13 53.130 0.4 . 1 . . . . . 180 LEU CA . 50473 1 189 . 1 . 1 44 44 LEU CB C 13 44.876 0.4 . 1 . . . . . 180 LEU CB . 50473 1 190 . 1 . 1 44 44 LEU N N 15 126.296 0.4 . 1 . . . . . 180 LEU N . 50473 1 191 . 1 . 1 45 45 SER H H 1 8.208 0.040 . 1 . . . . . 181 SER H . 50473 1 192 . 1 . 1 45 45 SER C C 13 174.624 0.4 . 1 . . . . . 181 SER C . 50473 1 193 . 1 . 1 45 45 SER CA C 13 57.026 0.4 . 1 . . . . . 181 SER CA . 50473 1 194 . 1 . 1 45 45 SER CB C 13 64.685 0.4 . 1 . . . . . 181 SER CB . 50473 1 195 . 1 . 1 45 45 SER N N 15 117.940 0.4 . 1 . . . . . 181 SER N . 50473 1 196 . 1 . 1 46 46 ARG H H 1 8.713 0.040 . 1 . . . . . 182 ARG H . 50473 1 197 . 1 . 1 46 46 ARG C C 13 177.697 0.4 . 1 . . . . . 182 ARG C . 50473 1 198 . 1 . 1 46 46 ARG CA C 13 61.120 0.4 . 1 . . . . . 182 ARG CA . 50473 1 199 . 1 . 1 46 46 ARG CB C 13 30.020 0.4 . 1 . . . . . 182 ARG CB . 50473 1 200 . 1 . 1 46 46 ARG N N 15 119.993 0.4 . 1 . . . . . 182 ARG N . 50473 1 201 . 1 . 1 47 47 ASP H H 1 8.364 0.040 . 1 . . . . . 183 ASP H . 50473 1 202 . 1 . 1 47 47 ASP C C 13 178.130 0.4 . 1 . . . . . 183 ASP C . 50473 1 203 . 1 . 1 47 47 ASP CA C 13 57.356 0.4 . 1 . . . . . 183 ASP CA . 50473 1 204 . 1 . 1 47 47 ASP CB C 13 40.783 0.4 . 1 . . . . . 183 ASP CB . 50473 1 205 . 1 . 1 47 47 ASP N N 15 116.303 0.4 . 1 . . . . . 183 ASP N . 50473 1 206 . 1 . 1 48 48 LYS H H 1 7.914 0.040 . 1 . . . . . 184 LYS H . 50473 1 207 . 1 . 1 48 48 LYS C C 13 179.018 0.4 . 1 . . . . . 184 LYS C . 50473 1 208 . 1 . 1 48 48 LYS CA C 13 59.139 0.4 . 1 . . . . . 184 LYS CA . 50473 1 209 . 1 . 1 48 48 LYS CB C 13 32.199 0.4 . 1 . . . . . 184 LYS CB . 50473 1 210 . 1 . 1 48 48 LYS N N 15 122.043 0.4 . 1 . . . . . 184 LYS N . 50473 1 211 . 1 . 1 49 49 LEU H H 1 8.567 0.040 . 1 . . . . . 185 LEU H . 50473 1 212 . 1 . 1 49 49 LEU C C 13 178.095 0.4 . 1 . . . . . 185 LEU C . 50473 1 213 . 1 . 1 49 49 LEU CA C 13 58.280 0.4 . 1 . . . . . 185 LEU CA . 50473 1 214 . 1 . 1 49 49 LEU CB C 13 42.103 0.4 . 1 . . . . . 185 LEU CB . 50473 1 215 . 1 . 1 49 49 LEU N N 15 119.004 0.4 . 1 . . . . . 185 LEU N . 50473 1 216 . 1 . 1 50 50 MET H H 1 8.219 0.040 . 1 . . . . . 186 MET H . 50473 1 217 . 1 . 1 50 50 MET C C 13 177.662 0.4 . 1 . . . . . 186 MET C . 50473 1 218 . 1 . 1 50 50 MET CA C 13 59.337 0.4 . 1 . . . . . 186 MET CA . 50473 1 219 . 1 . 1 50 50 MET CB C 13 32.925 0.4 . 1 . . . . . 186 MET CB . 50473 1 220 . 1 . 1 50 50 MET N N 15 116.716 0.4 . 1 . . . . . 186 MET N . 50473 1 221 . 1 . 1 51 51 ASN H H 1 7.759 0.040 . 1 . . . . . 187 ASN H . 50473 1 222 . 1 . 1 51 51 ASN C C 13 177.887 0.4 . 1 . . . . . 187 ASN C . 50473 1 223 . 1 . 1 51 51 ASN CA C 13 56.300 0.4 . 1 . . . . . 187 ASN CA . 50473 1 224 . 1 . 1 51 51 ASN CB C 13 38.895 0.4 . 1 . . . . . 187 ASN CB . 50473 1 225 . 1 . 1 51 51 ASN N N 15 116.805 0.4 . 1 . . . . . 187 ASN N . 50473 1 226 . 1 . 1 52 52 LEU H H 1 8.329 0.040 . 1 . . . . . 188 LEU H . 50473 1 227 . 1 . 1 52 52 LEU C C 13 178.457 0.4 . 1 . . . . . 188 LEU C . 50473 1 228 . 1 . 1 52 52 LEU CA C 13 56.818 0.4 . 1 . . . . . 188 LEU CA . 50473 1 229 . 1 . 1 52 52 LEU CB C 13 42.834 0.4 . 1 . . . . . 188 LEU CB . 50473 1 230 . 1 . 1 52 52 LEU N N 15 119.475 0.4 . 1 . . . . . 188 LEU N . 50473 1 231 . 1 . 1 53 53 ALA H H 1 8.272 0.040 . 1 . . . . . 189 ALA H . 50473 1 232 . 1 . 1 53 53 ALA C C 13 176.131 0.4 . 1 . . . . . 189 ALA C . 50473 1 233 . 1 . 1 53 53 ALA CA C 13 55.177 0.4 . 1 . . . . . 189 ALA CA . 50473 1 234 . 1 . 1 53 53 ALA CB C 13 19.071 0.4 . 1 . . . . . 189 ALA CB . 50473 1 235 . 1 . 1 53 53 ALA N N 15 121.243 0.4 . 1 . . . . . 189 ALA N . 50473 1 236 . 1 . 1 54 54 ARG H H 1 8.056 0.040 . 1 . . . . . 190 ARG H . 50473 1 237 . 1 . 1 54 54 ARG C C 13 176.786 0.4 . 1 . . . . . 190 ARG C . 50473 1 238 . 1 . 1 54 54 ARG CA C 13 55.639 0.4 . 1 . . . . . 190 ARG CA . 50473 1 239 . 1 . 1 54 54 ARG CB C 13 32.793 0.4 . 1 . . . . . 190 ARG CB . 50473 1 240 . 1 . 1 54 54 ARG N N 15 116.821 0.4 . 1 . . . . . 190 ARG N . 50473 1 241 . 1 . 1 55 55 GLY H H 1 8.297 0.040 . 1 . . . . . 191 GLY H . 50473 1 242 . 1 . 1 55 55 GLY C C 13 174.051 0.4 . 1 . . . . . 191 GLY C . 50473 1 243 . 1 . 1 55 55 GLY CA C 13 45.471 0.4 . 1 . . . . . 191 GLY CA . 50473 1 244 . 1 . 1 55 55 GLY N N 15 110.049 0.4 . 1 . . . . . 191 GLY N . 50473 1 245 . 1 . 1 57 57 GLU H H 1 8.458 0.040 . 1 . . . . . 193 GLU H . 50473 1 246 . 1 . 1 57 57 GLU C C 13 176.131 0.4 . 1 . . . . . 193 GLU C . 50473 1 247 . 1 . 1 57 57 GLU CA C 13 56.767 0.4 . 1 . . . . . 193 GLU CA . 50473 1 248 . 1 . 1 57 57 GLU CB C 13 29.843 0.4 . 1 . . . . . 193 GLU CB . 50473 1 249 . 1 . 1 57 57 GLU N N 15 117.748 0.4 . 1 . . . . . 193 GLU N . 50473 1 250 . 1 . 1 58 58 TYR H H 1 7.973 0.040 . 1 . . . . . 194 TYR H . 50473 1 251 . 1 . 1 58 58 TYR C C 13 175.430 0.4 . 1 . . . . . 194 TYR C . 50473 1 252 . 1 . 1 58 58 TYR CA C 13 57.818 0.4 . 1 . . . . . 194 TYR CA . 50473 1 253 . 1 . 1 58 58 TYR CB C 13 38.538 0.4 . 1 . . . . . 194 TYR CB . 50473 1 254 . 1 . 1 58 58 TYR N N 15 121.271 0.4 . 1 . . . . . 194 TYR N . 50473 1 255 . 1 . 1 59 59 SER H H 1 8.374 0.040 . 1 . . . . . 195 SER H . 50473 1 256 . 1 . 1 59 59 SER CA C 13 58.257 0.4 . 1 . . . . . 195 SER CA . 50473 1 257 . 1 . 1 59 59 SER CB C 13 64.057 0.4 . 1 . . . . . 195 SER CB . 50473 1 258 . 1 . 1 59 59 SER N N 15 118.610 0.4 . 1 . . . . . 195 SER N . 50473 1 259 . 1 . 1 61 61 MET H H 1 8.656 0.040 . 1 . . . . . 197 MET H . 50473 1 260 . 1 . 1 61 61 MET C C 13 175.560 0.4 . 1 . . . . . 197 MET C . 50473 1 261 . 1 . 1 61 61 MET CA C 13 60.988 0.4 . 1 . . . . . 197 MET CA . 50473 1 262 . 1 . 1 61 61 MET CB C 13 34.180 0.4 . 1 . . . . . 197 MET CB . 50473 1 263 . 1 . 1 61 61 MET N N 15 120.410 0.4 . 1 . . . . . 197 MET N . 50473 1 264 . 1 . 1 63 63 ARG H H 1 8.336 0.040 . 1 . . . . . 199 ARG H . 50473 1 265 . 1 . 1 63 63 ARG C C 13 174.775 0.4 . 1 . . . . . 199 ARG C . 50473 1 266 . 1 . 1 63 63 ARG CA C 13 56.828 0.4 . 1 . . . . . 199 ARG CA . 50473 1 267 . 1 . 1 63 63 ARG CB C 13 30.300 0.4 . 1 . . . . . 199 ARG CB . 50473 1 268 . 1 . 1 63 63 ARG N N 15 119.948 0.4 . 1 . . . . . 199 ARG N . 50473 1 269 . 1 . 1 64 64 SER H H 1 8.236 0.040 . 1 . . . . . 200 SER H . 50473 1 270 . 1 . 1 64 64 SER CA C 13 58.148 0.4 . 1 . . . . . 200 SER CA . 50473 1 271 . 1 . 1 64 64 SER CB C 13 64.223 0.4 . 1 . . . . . 200 SER CB . 50473 1 272 . 1 . 1 64 64 SER N N 15 115.765 0.4 . 1 . . . . . 200 SER N . 50473 1 273 . 1 . 1 65 65 ILE H H 1 8.574 0.040 . 1 . . . . . 201 ILE H . 50473 1 274 . 1 . 1 65 65 ILE C C 13 176.739 0.4 . 1 . . . . . 201 ILE C . 50473 1 275 . 1 . 1 65 65 ILE CA C 13 61.846 0.4 . 1 . . . . . 201 ILE CA . 50473 1 276 . 1 . 1 65 65 ILE CB C 13 36.821 0.4 . 1 . . . . . 201 ILE CB . 50473 1 277 . 1 . 1 65 65 ILE N N 15 122.658 0.4 . 1 . . . . . 201 ILE N . 50473 1 278 . 1 . 1 66 66 ASP H H 1 8.086 0.040 . 1 . . . . . 202 ASP H . 50473 1 279 . 1 . 1 66 66 ASP C C 13 179.100 0.4 . 1 . . . . . 202 ASP C . 50473 1 280 . 1 . 1 66 66 ASP N N 15 118.795 0.4 . 1 . . . . . 202 ASP N . 50473 1 281 . 1 . 1 67 67 VAL H H 1 7.549 0.040 . 1 . . . . . 203 VAL H . 50473 1 282 . 1 . 1 67 67 VAL C C 13 178.550 0.4 . 1 . . . . . 203 VAL C . 50473 1 283 . 1 . 1 67 67 VAL CA C 13 66.072 0.4 . 1 . . . . . 203 VAL CA . 50473 1 284 . 1 . 1 67 67 VAL CB C 13 31.472 0.4 . 1 . . . . . 203 VAL CB . 50473 1 285 . 1 . 1 67 67 VAL N N 15 121.551 0.4 . 1 . . . . . 203 VAL N . 50473 1 286 . 1 . 1 68 68 GLN H H 1 8.037 0.040 . 1 . . . . . 204 GLN H . 50473 1 287 . 1 . 1 68 68 GLN C C 13 178.819 0.4 . 1 . . . . . 204 GLN C . 50473 1 288 . 1 . 1 68 68 GLN CA C 13 58.743 0.4 . 1 . . . . . 204 GLN CA . 50473 1 289 . 1 . 1 68 68 GLN CB C 13 28.237 0.4 . 1 . . . . . 204 GLN CB . 50473 1 290 . 1 . 1 68 68 GLN N N 15 119.321 0.4 . 1 . . . . . 204 GLN N . 50473 1 291 . 1 . 1 69 69 ILE H H 1 8.318 0.040 . 1 . . . . . 205 ILE H . 50473 1 292 . 1 . 1 69 69 ILE C C 13 177.861 0.4 . 1 . . . . . 205 ILE C . 50473 1 293 . 1 . 1 69 69 ILE CA C 13 62.704 0.4 . 1 . . . . . 205 ILE CA . 50473 1 294 . 1 . 1 69 69 ILE CB C 13 34.774 0.4 . 1 . . . . . 205 ILE CB . 50473 1 295 . 1 . 1 69 69 ILE N N 15 118.064 0.4 . 1 . . . . . 205 ILE N . 50473 1 296 . 1 . 1 70 70 SER H H 1 7.856 0.040 . 1 . . . . . 206 SER H . 50473 1 297 . 1 . 1 70 70 SER C C 13 177.931 0.4 . 1 . . . . . 206 SER C . 50473 1 298 . 1 . 1 70 70 SER CA C 13 53.460 0.4 . 1 . . . . . 206 SER CA . 50473 1 299 . 1 . 1 70 70 SER CB C 13 63.427 0.4 . 1 . . . . . 206 SER CB . 50473 1 300 . 1 . 1 70 70 SER N N 15 116.289 0.4 . 1 . . . . . 206 SER N . 50473 1 301 . 1 . 1 71 71 ARG H H 1 8.092 0.040 . 1 . . . . . 207 ARG H . 50473 1 302 . 1 . 1 71 71 ARG C C 13 179.474 0.4 . 1 . . . . . 207 ARG C . 50473 1 303 . 1 . 1 71 71 ARG CA C 13 59.667 0.4 . 1 . . . . . 207 ARG CA . 50473 1 304 . 1 . 1 71 71 ARG CB C 13 29.888 0.4 . 1 . . . . . 207 ARG CB . 50473 1 305 . 1 . 1 71 71 ARG N N 15 122.302 0.4 . 1 . . . . . 207 ARG N . 50473 1 306 . 1 . 1 72 72 LEU H H 1 8.481 0.040 . 1 . . . . . 208 LEU H . 50473 1 307 . 1 . 1 72 72 LEU C C 13 179.579 0.4 . 1 . . . . . 208 LEU C . 50473 1 308 . 1 . 1 72 72 LEU CA C 13 57.818 0.4 . 1 . . . . . 208 LEU CA . 50473 1 309 . 1 . 1 72 72 LEU CB C 13 42.829 0.4 . 1 . . . . . 208 LEU CB . 50473 1 310 . 1 . 1 72 72 LEU N N 15 119.678 0.4 . 1 . . . . . 208 LEU N . 50473 1 311 . 1 . 1 73 73 ARG H H 1 8.897 0.040 . 1 . . . . . 209 ARG H . 50473 1 312 . 1 . 1 73 73 ARG C C 13 178.025 0.4 . 1 . . . . . 209 ARG C . 50473 1 313 . 1 . 1 73 73 ARG CA C 13 59.931 0.4 . 1 . . . . . 209 ARG CA . 50473 1 314 . 1 . 1 73 73 ARG CB C 13 31.010 0.4 . 1 . . . . . 209 ARG CB . 50473 1 315 . 1 . 1 73 73 ARG N N 15 117.713 0.4 . 1 . . . . . 209 ARG N . 50473 1 316 . 1 . 1 74 74 ARG H H 1 7.749 0.040 . 1 . . . . . 210 ARG H . 50473 1 317 . 1 . 1 74 74 ARG C C 13 178.023 0.4 . 1 . . . . . 210 ARG C . 50473 1 318 . 1 . 1 74 74 ARG CA C 13 59.070 0.4 . 1 . . . . . 210 ARG CA . 50473 1 319 . 1 . 1 74 74 ARG CB C 13 29.604 0.4 . 1 . . . . . 210 ARG CB . 50473 1 320 . 1 . 1 74 74 ARG N N 15 117.302 0.4 . 1 . . . . . 210 ARG N . 50473 1 321 . 1 . 1 75 75 MET H H 1 7.476 0.040 . 1 . . . . . 211 MET H . 50473 1 322 . 1 . 1 75 75 MET C C 13 177.686 0.4 . 1 . . . . . 211 MET C . 50473 1 323 . 1 . 1 75 75 MET CA C 13 58.850 0.4 . 1 . . . . . 211 MET CA . 50473 1 324 . 1 . 1 75 75 MET CB C 13 34.906 0.4 . 1 . . . . . 211 MET CB . 50473 1 325 . 1 . 1 75 75 MET N N 15 116.265 0.4 . 1 . . . . . 211 MET N . 50473 1 326 . 1 . 1 76 76 VAL H H 1 7.801 0.040 . 1 . . . . . 212 VAL H . 50473 1 327 . 1 . 1 76 76 VAL C C 13 175.789 0.4 . 1 . . . . . 212 VAL C . 50473 1 328 . 1 . 1 76 76 VAL CA C 13 61.120 0.4 . 1 . . . . . 212 VAL CA . 50473 1 329 . 1 . 1 76 76 VAL CB C 13 33.099 0.4 . 1 . . . . . 212 VAL CB . 50473 1 330 . 1 . 1 76 76 VAL N N 15 107.922 0.4 . 1 . . . . . 212 VAL N . 50473 1 331 . 1 . 1 77 77 GLU H H 1 8.254 0.040 . 1 . . . . . 213 GLU H . 50473 1 332 . 1 . 1 77 77 GLU C C 13 177.697 0.4 . 1 . . . . . 213 GLU C . 50473 1 333 . 1 . 1 77 77 GLU CA C 13 54.319 0.4 . 1 . . . . . 213 GLU CA . 50473 1 334 . 1 . 1 77 77 GLU CB C 13 29.029 0.4 . 1 . . . . . 213 GLU CB . 50473 1 335 . 1 . 1 77 77 GLU N N 15 116.894 0.4 . 1 . . . . . 213 GLU N . 50473 1 336 . 1 . 1 78 78 GLU H H 1 9.209 0.040 . 1 . . . . . 214 GLU H . 50473 1 337 . 1 . 1 78 78 GLU C C 13 177.300 0.4 . 1 . . . . . 214 GLU C . 50473 1 338 . 1 . 1 78 78 GLU CA C 13 59.073 0.4 . 1 . . . . . 214 GLU CA . 50473 1 339 . 1 . 1 78 78 GLU CB C 13 29.375 0.4 . 1 . . . . . 214 GLU CB . 50473 1 340 . 1 . 1 78 78 GLU N N 15 124.181 0.4 . 1 . . . . . 214 GLU N . 50473 1 341 . 1 . 1 79 79 ASP H H 1 8.426 0.040 . 1 . . . . . 215 ASP H . 50473 1 342 . 1 . 1 79 79 ASP C C 13 175.126 0.4 . 1 . . . . . 215 ASP C . 50473 1 343 . 1 . 1 79 79 ASP CA C 13 50.027 0.4 . 1 . . . . . 215 ASP CA . 50473 1 344 . 1 . 1 79 79 ASP CB C 13 42.037 0.4 . 1 . . . . . 215 ASP CB . 50473 1 345 . 1 . 1 79 79 ASP N N 15 114.513 0.4 . 1 . . . . . 215 ASP N . 50473 1 346 . 1 . 1 81 81 ALA H H 1 7.604 0.040 . 1 . . . . . 217 ALA H . 50473 1 347 . 1 . 1 81 81 ALA C C 13 177.686 0.4 . 1 . . . . . 217 ALA C . 50473 1 348 . 1 . 1 81 81 ALA CA C 13 52.734 0.4 . 1 . . . . . 217 ALA CA . 50473 1 349 . 1 . 1 81 81 ALA CB C 13 18.729 0.4 . 1 . . . . . 217 ALA CB . 50473 1 350 . 1 . 1 81 81 ALA N N 15 116.051 0.4 . 1 . . . . . 217 ALA N . 50473 1 351 . 1 . 1 82 82 HIS H H 1 7.769 0.040 . 1 . . . . . 218 HIS H . 50473 1 352 . 1 . 1 82 82 HIS C C 13 171.398 0.4 . 1 . . . . . 218 HIS C . 50473 1 353 . 1 . 1 82 82 HIS CA C 13 53.592 0.4 . 1 . . . . . 218 HIS CA . 50473 1 354 . 1 . 1 82 82 HIS CB C 13 28.963 0.4 . 1 . . . . . 218 HIS CB . 50473 1 355 . 1 . 1 82 82 HIS N N 15 116.030 0.4 . 1 . . . . . 218 HIS N . 50473 1 356 . 1 . 1 84 84 ARG H H 1 9.841 0.040 . 1 . . . . . 220 ARG H . 50473 1 357 . 1 . 1 84 84 ARG C C 13 176.517 0.4 . 1 . . . . . 220 ARG C . 50473 1 358 . 1 . 1 84 84 ARG CA C 13 56.516 0.4 . 1 . . . . . 220 ARG CA . 50473 1 359 . 1 . 1 84 84 ARG CB C 13 33.266 0.4 . 1 . . . . . 220 ARG CB . 50473 1 360 . 1 . 1 84 84 ARG N N 15 120.308 0.4 . 1 . . . . . 220 ARG N . 50473 1 361 . 1 . 1 85 85 TYR H H 1 10.170 0.040 . 1 . . . . . 221 TYR H . 50473 1 362 . 1 . 1 85 85 TYR C C 13 176.318 0.4 . 1 . . . . . 221 TYR C . 50473 1 363 . 1 . 1 85 85 TYR CA C 13 60.477 0.4 . 1 . . . . . 221 TYR CA . 50473 1 364 . 1 . 1 85 85 TYR CB C 13 38.820 0.4 . 1 . . . . . 221 TYR CB . 50473 1 365 . 1 . 1 85 85 TYR N N 15 123.329 0.4 . 1 . . . . . 221 TYR N . 50473 1 366 . 1 . 1 86 86 ILE H H 1 9.152 0.040 . 1 . . . . . 222 ILE H . 50473 1 367 . 1 . 1 86 86 ILE C C 13 176.540 0.4 . 1 . . . . . 222 ILE C . 50473 1 368 . 1 . 1 86 86 ILE CA C 13 59.742 0.4 . 1 . . . . . 222 ILE CA . 50473 1 369 . 1 . 1 86 86 ILE CB C 13 37.217 0.4 . 1 . . . . . 222 ILE CB . 50473 1 370 . 1 . 1 86 86 ILE N N 15 118.860 0.4 . 1 . . . . . 222 ILE N . 50473 1 371 . 1 . 1 87 87 GLN H H 1 9.062 0.040 . 1 . . . . . 223 GLN H . 50473 1 372 . 1 . 1 87 87 GLN C C 13 175.699 0.4 . 1 . . . . . 223 GLN C . 50473 1 373 . 1 . 1 87 87 GLN CA C 13 55.639 0.4 . 1 . . . . . 223 GLN CA . 50473 1 374 . 1 . 1 87 87 GLN CB C 13 30.086 0.4 . 1 . . . . . 223 GLN CB . 50473 1 375 . 1 . 1 87 87 GLN N N 15 125.685 0.4 . 1 . . . . . 223 GLN N . 50473 1 376 . 1 . 1 88 88 THR H H 1 9.245 0.040 . 1 . . . . . 224 THR H . 50473 1 377 . 1 . 1 88 88 THR C C 13 173.782 0.4 . 1 . . . . . 224 THR C . 50473 1 378 . 1 . 1 88 88 THR CA C 13 63.101 0.4 . 1 . . . . . 224 THR CA . 50473 1 379 . 1 . 1 88 88 THR CB C 13 69.902 0.4 . 1 . . . . . 224 THR CB . 50473 1 380 . 1 . 1 88 88 THR N N 15 119.801 0.4 . 1 . . . . . 224 THR N . 50473 1 381 . 1 . 1 89 89 VAL H H 1 8.377 0.040 . 1 . . . . . 225 VAL H . 50473 1 382 . 1 . 1 89 89 VAL C C 13 175.336 0.4 . 1 . . . . . 225 VAL C . 50473 1 383 . 1 . 1 89 89 VAL CA C 13 61.054 0.4 . 1 . . . . . 225 VAL CA . 50473 1 384 . 1 . 1 89 89 VAL CB C 13 31.208 0.4 . 1 . . . . . 225 VAL CB . 50473 1 385 . 1 . 1 89 89 VAL N N 15 128.418 0.4 . 1 . . . . . 225 VAL N . 50473 1 386 . 1 . 1 90 90 TRP H H 1 8.625 0.040 . 1 . . . . . 226 TRP H . 50473 1 387 . 1 . 1 90 90 TRP C C 13 177.171 0.4 . 1 . . . . . 226 TRP C . 50473 1 388 . 1 . 1 90 90 TRP CA C 13 59.799 0.4 . 1 . . . . . 226 TRP CA . 50473 1 389 . 1 . 1 90 90 TRP CB C 13 28.369 0.4 . 1 . . . . . 226 TRP CB . 50473 1 390 . 1 . 1 90 90 TRP N N 15 129.930 0.4 . 1 . . . . . 226 TRP N . 50473 1 391 . 1 . 1 91 91 GLY H H 1 8.574 0.040 . 1 . . . . . 227 GLY H . 50473 1 392 . 1 . 1 91 91 GLY CA C 13 45.405 0.4 . 1 . . . . . 227 GLY CA . 50473 1 393 . 1 . 1 91 91 GLY N N 15 114.358 0.4 . 1 . . . . . 227 GLY N . 50473 1 394 . 1 . 1 92 92 LEU H H 1 7.985 0.040 . 1 . . . . . 228 LEU H . 50473 1 395 . 1 . 1 92 92 LEU C C 13 176.388 0.4 . 1 . . . . . 228 LEU C . 50473 1 396 . 1 . 1 92 92 LEU CA C 13 56.101 0.4 . 1 . . . . . 228 LEU CA . 50473 1 397 . 1 . 1 92 92 LEU CB C 13 45.735 0.4 . 1 . . . . . 228 LEU CB . 50473 1 398 . 1 . 1 92 92 LEU N N 15 119.988 0.4 . 1 . . . . . 228 LEU N . 50473 1 399 . 1 . 1 93 93 GLY H H 1 7.932 0.040 . 1 . . . . . 229 GLY H . 50473 1 400 . 1 . 1 93 93 GLY C C 13 171.912 0.4 . 1 . . . . . 229 GLY C . 50473 1 401 . 1 . 1 93 93 GLY CA C 13 45.999 0.4 . 1 . . . . . 229 GLY CA . 50473 1 402 . 1 . 1 93 93 GLY N N 15 105.793 0.4 . 1 . . . . . 229 GLY N . 50473 1 403 . 1 . 1 94 94 TYR H H 1 8.571 0.040 . 1 . . . . . 230 TYR H . 50473 1 404 . 1 . 1 94 94 TYR C C 13 172.625 0.4 . 1 . . . . . 230 TYR C . 50473 1 405 . 1 . 1 94 94 TYR CA C 13 56.960 0.4 . 1 . . . . . 230 TYR CA . 50473 1 406 . 1 . 1 94 94 TYR CB C 13 43.556 0.4 . 1 . . . . . 230 TYR CB . 50473 1 407 . 1 . 1 94 94 TYR N N 15 123.552 0.4 . 1 . . . . . 230 TYR N . 50473 1 408 . 1 . 1 95 95 VAL H H 1 9.027 0.040 . 1 . . . . . 231 VAL H . 50473 1 409 . 1 . 1 95 95 VAL C C 13 171.316 0.4 . 1 . . . . . 231 VAL C . 50473 1 410 . 1 . 1 95 95 VAL CA C 13 59.205 0.4 . 1 . . . . . 231 VAL CA . 50473 1 411 . 1 . 1 95 95 VAL CB C 13 36.293 0.4 . 1 . . . . . 231 VAL CB . 50473 1 412 . 1 . 1 95 95 VAL N N 15 118.235 0.4 . 1 . . . . . 231 VAL N . 50473 1 413 . 1 . 1 96 96 PHE H H 1 9.471 0.040 . 1 . . . . . 232 PHE H . 50473 1 414 . 1 . 1 96 96 PHE C C 13 174.355 0.4 . 1 . . . . . 232 PHE C . 50473 1 415 . 1 . 1 96 96 PHE CA C 13 55.045 0.4 . 1 . . . . . 232 PHE CA . 50473 1 416 . 1 . 1 96 96 PHE CB C 13 41.377 0.4 . 1 . . . . . 232 PHE CB . 50473 1 417 . 1 . 1 96 96 PHE N N 15 128.672 0.4 . 1 . . . . . 232 PHE N . 50473 1 418 . 1 . 1 97 97 VAL H H 1 8.939 0.040 . 1 . . . . . 233 VAL H . 50473 1 419 . 1 . 1 97 97 VAL C C 13 174.518 0.4 . 1 . . . . . 233 VAL C . 50473 1 420 . 1 . 1 97 97 VAL CA C 13 59.271 0.4 . 1 . . . . . 233 VAL CA . 50473 1 421 . 1 . 1 97 97 VAL CB C 13 32.133 0.4 . 1 . . . . . 233 VAL CB . 50473 1 422 . 1 . 1 97 97 VAL N N 15 131.154 0.4 . 1 . . . . . 233 VAL N . 50473 1 423 . 1 . 1 99 99 ASP H H 1 7.797 0.040 . 1 . . . . . 235 ASP H . 50473 1 424 . 1 . 1 99 99 ASP C C 13 177.767 0.4 . 1 . . . . . 235 ASP C . 50473 1 425 . 1 . 1 99 99 ASP CA C 13 53.460 0.4 . 1 . . . . . 235 ASP CA . 50473 1 426 . 1 . 1 99 99 ASP CB C 13 41.047 0.4 . 1 . . . . . 235 ASP CB . 50473 1 427 . 1 . 1 99 99 ASP N N 15 113.319 0.4 . 1 . . . . . 235 ASP N . 50473 1 428 . 1 . 1 100 100 GLY H H 1 8.297 0.040 . 1 . . . . . 236 GLY H . 50473 1 429 . 1 . 1 100 100 GLY C C 13 173.712 0.4 . 1 . . . . . 236 GLY C . 50473 1 430 . 1 . 1 100 100 GLY CA C 13 45.933 0.4 . 1 . . . . . 236 GLY CA . 50473 1 431 . 1 . 1 100 100 GLY N N 15 108.923 0.4 . 1 . . . . . 236 GLY N . 50473 1 432 . 1 . 1 101 101 SER H H 1 7.694 0.040 . 1 . . . . . 237 SER H . 50473 1 433 . 1 . 1 101 101 SER C C 13 173.782 0.4 . 1 . . . . . 237 SER C . 50473 1 434 . 1 . 1 101 101 SER CA C 13 58.479 0.4 . 1 . . . . . 237 SER CA . 50473 1 435 . 1 . 1 101 101 SER CB C 13 64.091 0.4 . 1 . . . . . 237 SER CB . 50473 1 436 . 1 . 1 101 101 SER N N 15 114.925 0.4 . 1 . . . . . 237 SER N . 50473 1 437 . 1 . 1 102 102 LYS H H 1 8.347 0.040 . 1 . . . . . 238 LYS H . 50473 1 438 . 1 . 1 102 102 LYS C C 13 176.482 0.4 . 1 . . . . . 238 LYS C . 50473 1 439 . 1 . 1 102 102 LYS CA C 13 56.366 0.4 . 1 . . . . . 238 LYS CA . 50473 1 440 . 1 . 1 102 102 LYS CB C 13 33.057 0.4 . 1 . . . . . 238 LYS CB . 50473 1 441 . 1 . 1 102 102 LYS N N 15 122.263 0.4 . 1 . . . . . 238 LYS N . 50473 1 442 . 1 . 1 103 103 ALA H H 1 8.413 0.040 . 1 . . . . . 239 ALA H . 50473 1 443 . 1 . 1 103 103 ALA C C 13 177.592 0.4 . 1 . . . . . 239 ALA C . 50473 1 444 . 1 . 1 103 103 ALA CA C 13 52.668 0.4 . 1 . . . . . 239 ALA CA . 50473 1 445 . 1 . 1 103 103 ALA CB C 13 18.993 0.4 . 1 . . . . . 239 ALA CB . 50473 1 446 . 1 . 1 103 103 ALA N N 15 125.971 0.4 . 1 . . . . . 239 ALA N . 50473 1 stop_ save_