data_50100 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50100 _Entry.Title ; Nipah virus phosphoprotein residues 173-240 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-29 _Entry.Accession_date 2019-11-29 _Entry.Last_release_date 2019-12-02 _Entry.Original_release_date 2019-12-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 Malene Jensen . . . . 50100 2 Martin Blackledge . . . . 50100 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale, Grenoble, France' . 50100 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50100 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 50100 '15N chemical shifts' 62 50100 '1H chemical shifts' 62 50100 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 . . 2020-05-29 2019-11-29 update BMRB 'update entry citation' 50100 1 . . 2020-01-10 2019-11-29 original author 'original release' 50100 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50098 'Nipah virus phosphoprotein residues 1-100' 50100 BMRB 50099 'Nipah virus phosphoprotein residues 91-190' 50100 BMRB 50101 'Nipah virus phosphoprotein residues 223-319' 50100 BMRB 50102 'Nipah virus phosphoprotein residues 299-401' 50100 BMRB 50103 'Nipah virus phosphoprotein residues 387-479' 50100 BMRB 50105 'Nipah virus phosphoprotein residues 588-650' 50100 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50100 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32348724 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Description of the Nipah Virus Phosphoprotein and Its Interaction With STAT1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 118 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 2470 _Citation.Page_last 2488 _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 'Malene Ringkjybing' Jensen M. R. . . 50100 1 2 Filip Yabukarski F. . . . 50100 1 3 Guillaume Communie G. . . . 50100 1 4 Eric Condamine E. . . . 50100 1 5 Caroline Mas C. . . . 50100 1 6 Valentina Volchkova V. . . . 50100 1 7 Nicolas Tarbouriech N. . . . 50100 1 8 Jean-Marie Bourhis J. M. . . 50100 1 9 Viktor Volchkov V. . . . 50100 1 10 Martin Blackledge M. . . . 50100 1 11 Marc Jamin M. . . . 50100 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50100 _Assembly.ID 1 _Assembly.Name 'Nipah virus phosphoprotein residues 173-240' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'Nipah virus phosphoprotein' 1 $entity_1 . . yes native no no . . . 50100 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50100 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Nipah virus phosphoprotein residues 173-240' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGDLVHLENKLSTTGLNPTA VPFTLRNLSDPAKDSPVIAE HYYGLGVKEQNVGPQTSRNV NLDSIKLYTSLEHHHHHH ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 1 171 MET . 50100 1 2 172 GLY . 50100 1 3 173 ASP . 50100 1 4 174 LEU . 50100 1 5 175 VAL . 50100 1 6 176 HIS . 50100 1 7 177 LEU . 50100 1 8 178 GLU . 50100 1 9 179 ASN . 50100 1 10 180 LYS . 50100 1 11 181 LEU . 50100 1 12 182 SER . 50100 1 13 183 THR . 50100 1 14 184 THR . 50100 1 15 185 GLY . 50100 1 16 186 LEU . 50100 1 17 187 ASN . 50100 1 18 188 PRO . 50100 1 19 189 THR . 50100 1 20 190 ALA . 50100 1 21 191 VAL . 50100 1 22 192 PRO . 50100 1 23 193 PHE . 50100 1 24 194 THR . 50100 1 25 195 LEU . 50100 1 26 196 ARG . 50100 1 27 197 ASN . 50100 1 28 198 LEU . 50100 1 29 199 SER . 50100 1 30 200 ASP . 50100 1 31 201 PRO . 50100 1 32 202 ALA . 50100 1 33 203 LYS . 50100 1 34 204 ASP . 50100 1 35 205 SER . 50100 1 36 206 PRO . 50100 1 37 207 VAL . 50100 1 38 208 ILE . 50100 1 39 209 ALA . 50100 1 40 210 GLU . 50100 1 41 211 HIS . 50100 1 42 212 TYR . 50100 1 43 213 TYR . 50100 1 44 214 GLY . 50100 1 45 215 LEU . 50100 1 46 216 GLY . 50100 1 47 217 VAL . 50100 1 48 218 LYS . 50100 1 49 219 GLU . 50100 1 50 220 GLN . 50100 1 51 221 ASN . 50100 1 52 222 VAL . 50100 1 53 223 GLY . 50100 1 54 224 PRO . 50100 1 55 225 GLN . 50100 1 56 226 THR . 50100 1 57 227 SER . 50100 1 58 228 ARG . 50100 1 59 229 ASN . 50100 1 60 230 VAL . 50100 1 61 231 ASN . 50100 1 62 232 LEU . 50100 1 63 233 ASP . 50100 1 64 234 SER . 50100 1 65 235 ILE . 50100 1 66 236 LYS . 50100 1 67 237 LEU . 50100 1 68 238 TYR . 50100 1 69 239 THR . 50100 1 70 240 SER . 50100 1 71 241 LEU . 50100 1 72 242 GLU . 50100 1 73 243 HIS . 50100 1 74 244 HIS . 50100 1 75 245 HIS . 50100 1 76 246 HIS . 50100 1 77 247 HIS . 50100 1 78 248 HIS . 50100 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 50100 1 . GLY 2 2 50100 1 . ASP 3 3 50100 1 . LEU 4 4 50100 1 . VAL 5 5 50100 1 . HIS 6 6 50100 1 . LEU 7 7 50100 1 . GLU 8 8 50100 1 . ASN 9 9 50100 1 . LYS 10 10 50100 1 . LEU 11 11 50100 1 . SER 12 12 50100 1 . THR 13 13 50100 1 . THR 14 14 50100 1 . GLY 15 15 50100 1 . LEU 16 16 50100 1 . ASN 17 17 50100 1 . PRO 18 18 50100 1 . THR 19 19 50100 1 . ALA 20 20 50100 1 . VAL 21 21 50100 1 . PRO 22 22 50100 1 . PHE 23 23 50100 1 . THR 24 24 50100 1 . LEU 25 25 50100 1 . ARG 26 26 50100 1 . ASN 27 27 50100 1 . LEU 28 28 50100 1 . SER 29 29 50100 1 . ASP 30 30 50100 1 . PRO 31 31 50100 1 . ALA 32 32 50100 1 . LYS 33 33 50100 1 . ASP 34 34 50100 1 . SER 35 35 50100 1 . PRO 36 36 50100 1 . VAL 37 37 50100 1 . ILE 38 38 50100 1 . ALA 39 39 50100 1 . GLU 40 40 50100 1 . HIS 41 41 50100 1 . TYR 42 42 50100 1 . TYR 43 43 50100 1 . GLY 44 44 50100 1 . LEU 45 45 50100 1 . GLY 46 46 50100 1 . VAL 47 47 50100 1 . LYS 48 48 50100 1 . GLU 49 49 50100 1 . GLN 50 50 50100 1 . ASN 51 51 50100 1 . VAL 52 52 50100 1 . GLY 53 53 50100 1 . PRO 54 54 50100 1 . GLN 55 55 50100 1 . THR 56 56 50100 1 . SER 57 57 50100 1 . ARG 58 58 50100 1 . ASN 59 59 50100 1 . VAL 60 60 50100 1 . ASN 61 61 50100 1 . LEU 62 62 50100 1 . ASP 63 63 50100 1 . SER 64 64 50100 1 . ILE 65 65 50100 1 . LYS 66 66 50100 1 . LEU 67 67 50100 1 . TYR 68 68 50100 1 . THR 69 69 50100 1 . SER 70 70 50100 1 . LEU 71 71 50100 1 . GLU 72 72 50100 1 . HIS 73 73 50100 1 . HIS 74 74 50100 1 . HIS 75 75 50100 1 . HIS 76 76 50100 1 . HIS 77 77 50100 1 . HIS 78 78 50100 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 50100 _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 . 121791 virus . 'Nipah virus' 'Nipah virus' . . Virus . henipavirus 'Nipah virus' . . . . . . . . . . . . . 50100 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 50100 _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' . . . . . . . . plasmid . . pET28 . . . 50100 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50100 _Sample.ID 1 _Sample.Name . _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 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50100 1 2 'Bis-Tris ph 6.0' 'natural abundance' . . . . . . 20 . . mM . . . . 50100 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50100 1 4 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 50100 1 5 glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 50100 1 6 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50100 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 50100 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 150 . mM 50100 1 pH 6.0 . pH 50100 1 pressure 1 . atm 50100 1 temperature 298 . K 50100 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50100 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50100 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 50100 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 50100 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model Unity _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 50100 _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 . . . . . . . . . . . . . . . . 50100 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 1 3 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 1 4 '3D HNCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 1 6 '3D HNCOCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50100 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 50100 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 water protons . . . . ppm 4.774 internal indirect 0.251449530 . . . . . 50100 1 H 1 water protons . . . . ppm 4.774 internal direct 1 . . . . . 50100 1 N 15 water protons . . . . ppm 4.774 internal indirect 0.101329118 . . . . . 50100 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 50100 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50100 1 2 '3D HNCO' . . . 50100 1 3 '3D HNCACO' . . . 50100 1 4 '3D HNCOCA' . . . 50100 1 5 '3D HNCA' . . . 50100 1 6 '3D HNCOCACB' . . . 50100 1 7 '3D HNCACB' . . . 50100 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ASP C C 13 176.069 . . 1 . . . . . 173 D CO . 50100 1 2 . 1 . 1 3 3 ASP CA C 13 54.374 . . 1 . . . . . 173 D CA . 50100 1 3 . 1 . 1 3 3 ASP CB C 13 41.647 . . 1 . . . . . 173 D CB . 50100 1 4 . 1 . 1 4 4 LEU H H 1 8.388 . . 1 . . . . . 174 L HN . 50100 1 5 . 1 . 1 4 4 LEU C C 13 177.244 . . 1 . . . . . 174 L CO . 50100 1 6 . 1 . 1 4 4 LEU CA C 13 55.402 . . 1 . . . . . 174 L CA . 50100 1 7 . 1 . 1 4 4 LEU CB C 13 42.317 . . 1 . . . . . 174 L CB . 50100 1 8 . 1 . 1 4 4 LEU N N 15 122.518 . . 1 . . . . . 174 L N . 50100 1 9 . 1 . 1 5 5 VAL H H 1 8.079 . . 1 . . . . . 175 V HN . 50100 1 10 . 1 . 1 5 5 VAL C C 13 175.827 . . 1 . . . . . 175 V CO . 50100 1 11 . 1 . 1 5 5 VAL CA C 13 62.480 . . 1 . . . . . 175 V CA . 50100 1 12 . 1 . 1 5 5 VAL CB C 13 32.838 . . 1 . . . . . 175 V CB . 50100 1 13 . 1 . 1 5 5 VAL N N 15 120.941 . . 1 . . . . . 175 V N . 50100 1 14 . 1 . 1 6 6 HIS H H 1 8.556 . . 1 . . . . . 176 H HN . 50100 1 15 . 1 . 1 6 6 HIS C C 13 174.336 . . 1 . . . . . 176 H CO . 50100 1 16 . 1 . 1 6 6 HIS CA C 13 55.360 . . 1 . . . . . 176 H CA . 50100 1 17 . 1 . 1 6 6 HIS CB C 13 29.310 . . 1 . . . . . 176 H CB . 50100 1 18 . 1 . 1 6 6 HIS N N 15 122.701 . . 1 . . . . . 176 H N . 50100 1 19 . 1 . 1 7 7 LEU H H 1 8.317 . . 1 . . . . . 177 L HN . 50100 1 20 . 1 . 1 7 7 LEU C C 13 177.169 . . 1 . . . . . 177 L CO . 50100 1 21 . 1 . 1 7 7 LEU CA C 13 55.233 . . 1 . . . . . 177 L CA . 50100 1 22 . 1 . 1 7 7 LEU CB C 13 42.490 . . 1 . . . . . 177 L CB . 50100 1 23 . 1 . 1 7 7 LEU N N 15 124.659 . . 1 . . . . . 177 L N . 50100 1 24 . 1 . 1 8 8 GLU H H 1 8.576 . . 1 . . . . . 178 E HN . 50100 1 25 . 1 . 1 8 8 GLU C C 13 176.148 . . 1 . . . . . 178 E CO . 50100 1 26 . 1 . 1 8 8 GLU CA C 13 56.688 . . 1 . . . . . 178 E CA . 50100 1 27 . 1 . 1 8 8 GLU CB C 13 30.265 . . 1 . . . . . 178 E CB . 50100 1 28 . 1 . 1 8 8 GLU N N 15 121.755 . . 1 . . . . . 178 E N . 50100 1 29 . 1 . 1 9 9 ASN H H 1 8.437 . . 1 . . . . . 179 N HN . 50100 1 30 . 1 . 1 9 9 ASN C C 13 175.179 . . 1 . . . . . 179 N CO . 50100 1 31 . 1 . 1 9 9 ASN CA C 13 53.274 . . 1 . . . . . 179 N CA . 50100 1 32 . 1 . 1 9 9 ASN CB C 13 38.865 . . 1 . . . . . 179 N CB . 50100 1 33 . 1 . 1 9 9 ASN N N 15 120.068 . . 1 . . . . . 179 N N . 50100 1 34 . 1 . 1 10 10 LYS H H 1 8.315 . . 1 . . . . . 180 K HN . 50100 1 35 . 1 . 1 10 10 LYS C C 13 176.563 . . 1 . . . . . 180 K CO . 50100 1 36 . 1 . 1 10 10 LYS CA C 13 56.539 . . 1 . . . . . 180 K CA . 50100 1 37 . 1 . 1 10 10 LYS CB C 13 32.979 . . 1 . . . . . 180 K CB . 50100 1 38 . 1 . 1 10 10 LYS N N 15 121.964 . . 1 . . . . . 180 K N . 50100 1 39 . 1 . 1 11 11 LEU H H 1 8.258 . . 1 . . . . . 181 L HN . 50100 1 40 . 1 . 1 11 11 LEU C C 13 177.575 . . 1 . . . . . 181 L CO . 50100 1 41 . 1 . 1 11 11 LEU CA C 13 55.299 . . 1 . . . . . 181 L CA . 50100 1 42 . 1 . 1 11 11 LEU CB C 13 42.286 . . 1 . . . . . 181 L CB . 50100 1 43 . 1 . 1 11 11 LEU N N 15 122.753 . . 1 . . . . . 181 L N . 50100 1 44 . 1 . 1 12 12 SER H H 1 8.303 . . 1 . . . . . 182 S HN . 50100 1 45 . 1 . 1 12 12 SER C C 13 175.106 . . 1 . . . . . 182 S CO . 50100 1 46 . 1 . 1 12 12 SER CA C 13 58.345 . . 1 . . . . . 182 S CA . 50100 1 47 . 1 . 1 12 12 SER CB C 13 63.735 . . 1 . . . . . 182 S CB . 50100 1 48 . 1 . 1 12 12 SER N N 15 116.447 . . 1 . . . . . 182 S N . 50100 1 49 . 1 . 1 13 13 THR H H 1 8.232 . . 1 . . . . . 183 T HN . 50100 1 50 . 1 . 1 13 13 THR C C 13 175.000 . . 1 . . . . . 183 T CO . 50100 1 51 . 1 . 1 13 13 THR CA C 13 61.885 . . 1 . . . . . 183 T CA . 50100 1 52 . 1 . 1 13 13 THR CB C 13 69.502 . . 1 . . . . . 183 T CB . 50100 1 53 . 1 . 1 13 13 THR N N 15 115.404 . . 1 . . . . . 183 T N . 50100 1 54 . 1 . 1 14 14 THR H H 1 8.103 . . 1 . . . . . 184 T HN . 50100 1 55 . 1 . 1 14 14 THR C C 13 175.144 . . 1 . . . . . 184 T CO . 50100 1 56 . 1 . 1 14 14 THR CA C 13 62.259 . . 1 . . . . . 184 T CA . 50100 1 57 . 1 . 1 14 14 THR CB C 13 69.725 . . 1 . . . . . 184 T CB . 50100 1 58 . 1 . 1 14 14 THR N N 15 115.453 . . 1 . . . . . 184 T N . 50100 1 59 . 1 . 1 15 15 GLY H H 1 8.369 . . 1 . . . . . 185 G HN . 50100 1 60 . 1 . 1 15 15 GLY C C 13 173.863 . . 1 . . . . . 185 G CO . 50100 1 61 . 1 . 1 15 15 GLY CA C 13 45.297 . . 1 . . . . . 185 G CA . 50100 1 62 . 1 . 1 15 15 GLY N N 15 111.149 . . 1 . . . . . 185 G N . 50100 1 63 . 1 . 1 16 16 LEU H H 1 8.039 . . 1 . . . . . 186 L HN . 50100 1 64 . 1 . 1 16 16 LEU C C 13 176.894 . . 1 . . . . . 186 L CO . 50100 1 65 . 1 . 1 16 16 LEU CA C 13 55.010 . . 1 . . . . . 186 L CA . 50100 1 66 . 1 . 1 16 16 LEU CB C 13 42.575 . . 1 . . . . . 186 L CB . 50100 1 67 . 1 . 1 16 16 LEU N N 15 121.217 . . 1 . . . . . 186 L N . 50100 1 68 . 1 . 1 17 17 ASN H H 1 8.488 . . 1 . . . . . 187 N HN . 50100 1 69 . 1 . 1 17 17 ASN CA C 13 51.455 . . 1 . . . . . 187 N CA . 50100 1 70 . 1 . 1 17 17 ASN CB C 13 38.907 . . 1 . . . . . 187 N CB . 50100 1 71 . 1 . 1 17 17 ASN N N 15 120.502 . . 1 . . . . . 187 N N . 50100 1 72 . 1 . 1 18 18 PRO C C 13 177.215 . . 1 . . . . . 188 P CO . 50100 1 73 . 1 . 1 18 18 PRO CA C 13 63.716 . . 1 . . . . . 188 P CA . 50100 1 74 . 1 . 1 18 18 PRO CB C 13 32.222 . . 1 . . . . . 188 P CB . 50100 1 75 . 1 . 1 19 19 THR H H 1 8.125 . . 1 . . . . . 189 T HN . 50100 1 76 . 1 . 1 19 19 THR C C 13 174.224 . . 1 . . . . . 189 T CO . 50100 1 77 . 1 . 1 19 19 THR CA C 13 61.971 . . 1 . . . . . 189 T CA . 50100 1 78 . 1 . 1 19 19 THR CB C 13 69.584 . . 1 . . . . . 189 T CB . 50100 1 79 . 1 . 1 19 19 THR N N 15 113.186 . . 1 . . . . . 189 T N . 50100 1 80 . 1 . 1 20 20 ALA H H 1 8.110 . . 1 . . . . . 190 A HN . 50100 1 81 . 1 . 1 20 20 ALA C C 13 177.302 . . 1 . . . . . 190 A CO . 50100 1 82 . 1 . 1 20 20 ALA CA C 13 52.320 . . 1 . . . . . 190 A CA . 50100 1 83 . 1 . 1 20 20 ALA CB C 13 19.460 . . 1 . . . . . 190 A CB . 50100 1 84 . 1 . 1 20 20 ALA N N 15 126.402 . . 1 . . . . . 190 A N . 50100 1 85 . 1 . 1 21 21 VAL H H 1 8.068 . . 1 . . . . . 191 V HN . 50100 1 86 . 1 . 1 21 21 VAL CA C 13 60.033 . . 1 . . . . . 191 V CA . 50100 1 87 . 1 . 1 21 21 VAL CB C 13 32.660 . . 1 . . . . . 191 V CB . 50100 1 88 . 1 . 1 21 21 VAL N N 15 121.090 . . 1 . . . . . 191 V N . 50100 1 89 . 1 . 1 22 22 PRO C C 13 176.713 . . 1 . . . . . 192 P CO . 50100 1 90 . 1 . 1 22 22 PRO CA C 13 63.313 . . 1 . . . . . 192 P CA . 50100 1 91 . 1 . 1 22 22 PRO CB C 13 32.111 . . 1 . . . . . 192 P CB . 50100 1 92 . 1 . 1 23 23 PHE H H 1 8.266 . . 1 . . . . . 193 F HN . 50100 1 93 . 1 . 1 23 23 PHE C C 13 175.954 . . 1 . . . . . 193 F CO . 50100 1 94 . 1 . 1 23 23 PHE CA C 13 58.478 . . 1 . . . . . 193 F CA . 50100 1 95 . 1 . 1 23 23 PHE CB C 13 39.552 . . 1 . . . . . 193 F CB . 50100 1 96 . 1 . 1 23 23 PHE N N 15 120.763 . . 1 . . . . . 193 F N . 50100 1 97 . 1 . 1 24 24 THR H H 1 7.932 . . 1 . . . . . 194 T HN . 50100 1 98 . 1 . 1 24 24 THR C C 13 174.020 . . 1 . . . . . 194 T CO . 50100 1 99 . 1 . 1 24 24 THR CA C 13 61.867 . . 1 . . . . . 194 T CA . 50100 1 100 . 1 . 1 24 24 THR CB C 13 69.866 . . 1 . . . . . 194 T CB . 50100 1 101 . 1 . 1 24 24 THR N N 15 115.439 . . 1 . . . . . 194 T N . 50100 1 102 . 1 . 1 25 25 LEU H H 1 8.075 . . 1 . . . . . 195 L HN . 50100 1 103 . 1 . 1 25 25 LEU C C 13 177.189 . . 1 . . . . . 195 L CO . 50100 1 104 . 1 . 1 25 25 LEU CA C 13 55.265 . . 1 . . . . . 195 L CA . 50100 1 105 . 1 . 1 25 25 LEU CB C 13 42.311 . . 1 . . . . . 195 L CB . 50100 1 106 . 1 . 1 25 25 LEU N N 15 124.167 . . 1 . . . . . 195 L N . 50100 1 107 . 1 . 1 26 26 ARG H H 1 8.138 . . 1 . . . . . 196 R HN . 50100 1 108 . 1 . 1 26 26 ARG C C 13 175.819 . . 1 . . . . . 196 R CO . 50100 1 109 . 1 . 1 26 26 ARG CA C 13 56.260 . . 1 . . . . . 196 R CA . 50100 1 110 . 1 . 1 26 26 ARG CB C 13 30.973 . . 1 . . . . . 196 R CB . 50100 1 111 . 1 . 1 26 26 ARG N N 15 121.438 . . 1 . . . . . 196 R N . 50100 1 112 . 1 . 1 27 27 ASN H H 1 8.431 . . 1 . . . . . 197 N HN . 50100 1 113 . 1 . 1 27 27 ASN C C 13 175.231 . . 1 . . . . . 197 N CO . 50100 1 114 . 1 . 1 27 27 ASN CA C 13 53.278 . . 1 . . . . . 197 N CA . 50100 1 115 . 1 . 1 27 27 ASN CB C 13 38.726 . . 1 . . . . . 197 N CB . 50100 1 116 . 1 . 1 27 27 ASN N N 15 119.626 . . 1 . . . . . 197 N N . 50100 1 117 . 1 . 1 28 28 LEU H H 1 8.233 . . 1 . . . . . 198 L HN . 50100 1 118 . 1 . 1 28 28 LEU C C 13 177.381 . . 1 . . . . . 198 L CO . 50100 1 119 . 1 . 1 28 28 LEU CA C 13 55.446 . . 1 . . . . . 198 L CA . 50100 1 120 . 1 . 1 28 28 LEU CB C 13 42.251 . . 1 . . . . . 198 L CB . 50100 1 121 . 1 . 1 28 28 LEU N N 15 122.828 . . 1 . . . . . 198 L N . 50100 1 122 . 1 . 1 29 29 SER H H 1 8.191 . . 1 . . . . . 199 S HN . 50100 1 123 . 1 . 1 29 29 SER C C 13 173.812 . . 1 . . . . . 199 S CO . 50100 1 124 . 1 . 1 29 29 SER CA C 13 58.411 . . 1 . . . . . 199 S CA . 50100 1 125 . 1 . 1 29 29 SER CB C 13 63.822 . . 1 . . . . . 199 S CB . 50100 1 126 . 1 . 1 29 29 SER N N 15 115.762 . . 1 . . . . . 199 S N . 50100 1 127 . 1 . 1 30 30 ASP H H 1 8.217 . . 1 . . . . . 200 D HN . 50100 1 128 . 1 . 1 30 30 ASP CA C 13 52.251 . . 1 . . . . . 200 D CA . 50100 1 129 . 1 . 1 30 30 ASP CB C 13 41.318 . . 1 . . . . . 200 D CB . 50100 1 130 . 1 . 1 30 30 ASP N N 15 123.224 . . 1 . . . . . 200 D N . 50100 1 131 . 1 . 1 31 31 PRO C C 13 177.056 . . 1 . . . . . 201 P CO . 50100 1 132 . 1 . 1 31 31 PRO CA C 13 63.650 . . 1 . . . . . 201 P CA . 50100 1 133 . 1 . 1 31 31 PRO CB C 13 32.108 . . 1 . . . . . 201 P CB . 50100 1 134 . 1 . 1 32 32 ALA H H 1 8.342 . . 1 . . . . . 202 A HN . 50100 1 135 . 1 . 1 32 32 ALA C C 13 178.177 . . 1 . . . . . 202 A CO . 50100 1 136 . 1 . 1 32 32 ALA CA C 13 52.749 . . 1 . . . . . 202 A CA . 50100 1 137 . 1 . 1 32 32 ALA CB C 13 19.164 . . 1 . . . . . 202 A CB . 50100 1 138 . 1 . 1 32 32 ALA N N 15 122.721 . . 1 . . . . . 202 A N . 50100 1 139 . 1 . 1 33 33 LYS H H 1 8.016 . . 1 . . . . . 203 K HN . 50100 1 140 . 1 . 1 33 33 LYS C C 13 176.368 . . 1 . . . . . 203 K CO . 50100 1 141 . 1 . 1 33 33 LYS CA C 13 56.453 . . 1 . . . . . 203 K CA . 50100 1 142 . 1 . 1 33 33 LYS CB C 13 33.200 . . 1 . . . . . 203 K CB . 50100 1 143 . 1 . 1 33 33 LYS N N 15 119.527 . . 1 . . . . . 203 K N . 50100 1 144 . 1 . 1 34 34 ASP H H 1 8.202 . . 1 . . . . . 204 D HN . 50100 1 145 . 1 . 1 34 34 ASP C C 13 175.857 . . 1 . . . . . 204 D CO . 50100 1 146 . 1 . 1 34 34 ASP CA C 13 54.332 . . 1 . . . . . 204 D CA . 50100 1 147 . 1 . 1 34 34 ASP CB C 13 41.267 . . 1 . . . . . 204 D CB . 50100 1 148 . 1 . 1 34 34 ASP N N 15 120.485 . . 1 . . . . . 204 D N . 50100 1 149 . 1 . 1 35 35 SER H H 1 8.098 . . 1 . . . . . 205 S HN . 50100 1 150 . 1 . 1 35 35 SER CA C 13 56.463 . . 1 . . . . . 205 S CA . 50100 1 151 . 1 . 1 35 35 SER CB C 13 63.407 . . 1 . . . . . 205 S CB . 50100 1 152 . 1 . 1 35 35 SER N N 15 116.874 . . 1 . . . . . 205 S N . 50100 1 153 . 1 . 1 36 36 PRO C C 13 176.803 . . 1 . . . . . 206 P CO . 50100 1 154 . 1 . 1 36 36 PRO CA C 13 63.298 . . 1 . . . . . 206 P CA . 50100 1 155 . 1 . 1 36 36 PRO CB C 13 32.199 . . 1 . . . . . 206 P CB . 50100 1 156 . 1 . 1 37 37 VAL H H 1 8.171 . . 1 . . . . . 207 V HN . 50100 1 157 . 1 . 1 37 37 VAL C C 13 176.265 . . 1 . . . . . 207 V CO . 50100 1 158 . 1 . 1 37 37 VAL CA C 13 62.684 . . 1 . . . . . 207 V CA . 50100 1 159 . 1 . 1 37 37 VAL CB C 13 32.603 . . 1 . . . . . 207 V CB . 50100 1 160 . 1 . 1 37 37 VAL N N 15 120.600 . . 1 . . . . . 207 V N . 50100 1 161 . 1 . 1 38 38 ILE H H 1 8.160 . . 1 . . . . . 208 I HN . 50100 1 162 . 1 . 1 38 38 ILE C C 13 175.839 . . 1 . . . . . 208 I CO . 50100 1 163 . 1 . 1 38 38 ILE CA C 13 60.877 . . 1 . . . . . 208 I CA . 50100 1 164 . 1 . 1 38 38 ILE CB C 13 38.513 . . 1 . . . . . 208 I CB . 50100 1 165 . 1 . 1 38 38 ILE N N 15 125.351 . . 1 . . . . . 208 I N . 50100 1 166 . 1 . 1 39 39 ALA H H 1 8.307 . . 1 . . . . . 209 A HN . 50100 1 167 . 1 . 1 39 39 ALA C C 13 177.451 . . 1 . . . . . 209 A CO . 50100 1 168 . 1 . 1 39 39 ALA CA C 13 52.573 . . 1 . . . . . 209 A CA . 50100 1 169 . 1 . 1 39 39 ALA CB C 13 19.497 . . 1 . . . . . 209 A CB . 50100 1 170 . 1 . 1 39 39 ALA N N 15 128.261 . . 1 . . . . . 209 A N . 50100 1 171 . 1 . 1 40 40 GLU H H 1 8.273 . . 1 . . . . . 210 E HN . 50100 1 172 . 1 . 1 40 40 GLU C C 13 176.237 . . 1 . . . . . 210 E CO . 50100 1 173 . 1 . 1 40 40 GLU CA C 13 56.823 . . 1 . . . . . 210 E CA . 50100 1 174 . 1 . 1 40 40 GLU CB C 13 30.331 . . 1 . . . . . 210 E CB . 50100 1 175 . 1 . 1 40 40 GLU N N 15 119.839 . . 1 . . . . . 210 E N . 50100 1 176 . 1 . 1 41 41 HIS H H 1 8.297 . . 1 . . . . . 211 H HN . 50100 1 177 . 1 . 1 41 41 HIS C C 13 173.909 . . 1 . . . . . 211 H CO . 50100 1 178 . 1 . 1 41 41 HIS CA C 13 55.315 . . 1 . . . . . 211 H CA . 50100 1 179 . 1 . 1 41 41 HIS CB C 13 29.741 . . 1 . . . . . 211 H CB . 50100 1 180 . 1 . 1 41 41 HIS N N 15 118.781 . . 1 . . . . . 211 H N . 50100 1 181 . 1 . 1 42 42 TYR H H 1 8.149 . . 1 . . . . . 212 Y HN . 50100 1 182 . 1 . 1 42 42 TYR C C 13 175.378 . . 1 . . . . . 212 Y CO . 50100 1 183 . 1 . 1 42 42 TYR CA C 13 58.015 . . 1 . . . . . 212 Y CA . 50100 1 184 . 1 . 1 42 42 TYR CB C 13 38.940 . . 1 . . . . . 212 Y CB . 50100 1 185 . 1 . 1 42 42 TYR N N 15 121.549 . . 1 . . . . . 212 Y N . 50100 1 186 . 1 . 1 43 43 TYR H H 1 8.207 . . 1 . . . . . 213 Y HN . 50100 1 187 . 1 . 1 43 43 TYR C C 13 176.046 . . 1 . . . . . 213 Y CO . 50100 1 188 . 1 . 1 43 43 TYR CA C 13 57.961 . . 1 . . . . . 213 Y CA . 50100 1 189 . 1 . 1 43 43 TYR CB C 13 38.871 . . 1 . . . . . 213 Y CB . 50100 1 190 . 1 . 1 43 43 TYR N N 15 122.324 . . 1 . . . . . 213 Y N . 50100 1 191 . 1 . 1 44 44 GLY H H 1 7.790 . . 1 . . . . . 214 G HN . 50100 1 192 . 1 . 1 44 44 GLY C C 13 173.920 . . 1 . . . . . 214 G CO . 50100 1 193 . 1 . 1 44 44 GLY CA C 13 45.306 . . 1 . . . . . 214 G CA . 50100 1 194 . 1 . 1 44 44 GLY N N 15 109.520 . . 1 . . . . . 214 G N . 50100 1 195 . 1 . 1 45 45 LEU H H 1 8.082 . . 1 . . . . . 215 L HN . 50100 1 196 . 1 . 1 45 45 LEU C C 13 178.041 . . 1 . . . . . 215 L CO . 50100 1 197 . 1 . 1 45 45 LEU CA C 13 55.375 . . 1 . . . . . 215 L CA . 50100 1 198 . 1 . 1 45 45 LEU CB C 13 42.454 . . 1 . . . . . 215 L CB . 50100 1 199 . 1 . 1 45 45 LEU N N 15 121.291 . . 1 . . . . . 215 L N . 50100 1 200 . 1 . 1 46 46 GLY H H 1 8.486 . . 1 . . . . . 216 G HN . 50100 1 201 . 1 . 1 46 46 GLY C C 13 174.164 . . 1 . . . . . 216 G CO . 50100 1 202 . 1 . 1 46 46 GLY CA C 13 45.381 . . 1 . . . . . 216 G CA . 50100 1 203 . 1 . 1 46 46 GLY N N 15 109.889 . . 1 . . . . . 216 G N . 50100 1 204 . 1 . 1 47 47 VAL H H 1 7.892 . . 1 . . . . . 217 V HN . 50100 1 205 . 1 . 1 47 47 VAL C C 13 176.327 . . 1 . . . . . 217 V CO . 50100 1 206 . 1 . 1 47 47 VAL CA C 13 62.478 . . 1 . . . . . 217 V CA . 50100 1 207 . 1 . 1 47 47 VAL CB C 13 32.796 . . 1 . . . . . 217 V CB . 50100 1 208 . 1 . 1 47 47 VAL N N 15 119.303 . . 1 . . . . . 217 V N . 50100 1 209 . 1 . 1 48 48 LYS H H 1 8.383 . . 1 . . . . . 218 K HN . 50100 1 210 . 1 . 1 48 48 LYS C C 13 176.583 . . 1 . . . . . 218 K CO . 50100 1 211 . 1 . 1 48 48 LYS CA C 13 56.517 . . 1 . . . . . 218 K CA . 50100 1 212 . 1 . 1 48 48 LYS CB C 13 33.013 . . 1 . . . . . 218 K CB . 50100 1 213 . 1 . 1 48 48 LYS N N 15 124.741 . . 1 . . . . . 218 K N . 50100 1 214 . 1 . 1 49 49 GLU H H 1 8.380 . . 1 . . . . . 219 E HN . 50100 1 215 . 1 . 1 49 49 GLU C C 13 176.312 . . 1 . . . . . 219 E CO . 50100 1 216 . 1 . 1 49 49 GLU CA C 13 56.799 . . 1 . . . . . 219 E CA . 50100 1 217 . 1 . 1 49 49 GLU CB C 13 30.244 . . 1 . . . . . 219 E CB . 50100 1 218 . 1 . 1 49 49 GLU N N 15 122.019 . . 1 . . . . . 219 E N . 50100 1 219 . 1 . 1 50 50 GLN H H 1 8.356 . . 1 . . . . . 220 Q HN . 50100 1 220 . 1 . 1 50 50 GLN C C 13 175.614 . . 1 . . . . . 220 Q CO . 50100 1 221 . 1 . 1 50 50 GLN CA C 13 55.923 . . 1 . . . . . 220 Q CA . 50100 1 222 . 1 . 1 50 50 GLN CB C 13 29.738 . . 1 . . . . . 220 Q CB . 50100 1 223 . 1 . 1 50 50 GLN N N 15 120.905 . . 1 . . . . . 220 Q N . 50100 1 224 . 1 . 1 51 51 ASN H H 1 8.513 . . 1 . . . . . 221 N HN . 50100 1 225 . 1 . 1 51 51 ASN C C 13 174.936 . . 1 . . . . . 221 N CO . 50100 1 226 . 1 . 1 51 51 ASN CA C 13 53.384 . . 1 . . . . . 221 N CA . 50100 1 227 . 1 . 1 51 51 ASN CB C 13 38.924 . . 1 . . . . . 221 N CB . 50100 1 228 . 1 . 1 51 51 ASN N N 15 120.008 . . 1 . . . . . 221 N N . 50100 1 229 . 1 . 1 52 52 VAL H H 1 8.070 . . 1 . . . . . 222 V HN . 50100 1 230 . 1 . 1 52 52 VAL C C 13 176.212 . . 1 . . . . . 222 V CO . 50100 1 231 . 1 . 1 52 52 VAL CA C 13 62.118 . . 1 . . . . . 222 V CA . 50100 1 232 . 1 . 1 52 52 VAL CB C 13 32.943 . . 1 . . . . . 222 V CB . 50100 1 233 . 1 . 1 52 52 VAL N N 15 119.492 . . 1 . . . . . 222 V N . 50100 1 234 . 1 . 1 53 53 GLY H H 1 8.309 . . 1 . . . . . 223 G HN . 50100 1 235 . 1 . 1 53 53 GLY CA C 13 44.578 . . 1 . . . . . 223 G CA . 50100 1 236 . 1 . 1 53 53 GLY N N 15 112.326 . . 1 . . . . . 223 G N . 50100 1 237 . 1 . 1 54 54 PRO C C 13 177.381 . . 1 . . . . . 224 P CO . 50100 1 238 . 1 . 1 54 54 PRO CA C 13 63.327 . . 1 . . . . . 224 P CA . 50100 1 239 . 1 . 1 54 54 PRO CB C 13 32.144 . . 1 . . . . . 224 P CB . 50100 1 240 . 1 . 1 55 55 GLN H H 1 8.613 . . 1 . . . . . 225 Q HN . 50100 1 241 . 1 . 1 55 55 GLN C C 13 176.412 . . 1 . . . . . 225 Q CO . 50100 1 242 . 1 . 1 55 55 GLN CA C 13 56.002 . . 1 . . . . . 225 Q CA . 50100 1 243 . 1 . 1 55 55 GLN CB C 13 29.365 . . 1 . . . . . 225 Q CB . 50100 1 244 . 1 . 1 55 55 GLN N N 15 120.506 . . 1 . . . . . 225 Q N . 50100 1 245 . 1 . 1 56 56 THR H H 1 8.143 . . 1 . . . . . 226 T HN . 50100 1 246 . 1 . 1 56 56 THR C C 13 174.668 . . 1 . . . . . 226 T CO . 50100 1 247 . 1 . 1 56 56 THR CA C 13 62.086 . . 1 . . . . . 226 T CA . 50100 1 248 . 1 . 1 56 56 THR CB C 13 69.764 . . 1 . . . . . 226 T CB . 50100 1 249 . 1 . 1 56 56 THR N N 15 114.982 . . 1 . . . . . 226 T N . 50100 1 250 . 1 . 1 57 57 SER H H 1 8.321 . . 1 . . . . . 227 S HN . 50100 1 251 . 1 . 1 57 57 SER C C 13 174.457 . . 1 . . . . . 227 S CO . 50100 1 252 . 1 . 1 57 57 SER CA C 13 58.449 . . 1 . . . . . 227 S CA . 50100 1 253 . 1 . 1 57 57 SER CB C 13 63.749 . . 1 . . . . . 227 S CB . 50100 1 254 . 1 . 1 57 57 SER N N 15 117.977 . . 1 . . . . . 227 S N . 50100 1 255 . 1 . 1 58 58 ARG H H 1 8.324 . . 1 . . . . . 228 R HN . 50100 1 256 . 1 . 1 58 58 ARG C C 13 175.911 . . 1 . . . . . 228 R CO . 50100 1 257 . 1 . 1 58 58 ARG CA C 13 56.240 . . 1 . . . . . 228 R CA . 50100 1 258 . 1 . 1 58 58 ARG CB C 13 30.874 . . 1 . . . . . 228 R CB . 50100 1 259 . 1 . 1 58 58 ARG N N 15 122.633 . . 1 . . . . . 228 R N . 50100 1 260 . 1 . 1 59 59 ASN H H 1 8.444 . . 1 . . . . . 229 N HN . 50100 1 261 . 1 . 1 59 59 ASN C C 13 175.212 . . 1 . . . . . 229 N CO . 50100 1 262 . 1 . 1 59 59 ASN CA C 13 53.271 . . 1 . . . . . 229 N CA . 50100 1 263 . 1 . 1 59 59 ASN CB C 13 38.719 . . 1 . . . . . 229 N CB . 50100 1 264 . 1 . 1 59 59 ASN N N 15 120.039 . . 1 . . . . . 229 N N . 50100 1 265 . 1 . 1 60 60 VAL H H 1 8.055 . . 1 . . . . . 230 V HN . 50100 1 266 . 1 . 1 60 60 VAL C C 13 175.698 . . 1 . . . . . 230 V CO . 50100 1 267 . 1 . 1 60 60 VAL CA C 13 62.459 . . 1 . . . . . 230 V CA . 50100 1 268 . 1 . 1 60 60 VAL CB C 13 32.801 . . 1 . . . . . 230 V CB . 50100 1 269 . 1 . 1 60 60 VAL N N 15 120.023 . . 1 . . . . . 230 V N . 50100 1 270 . 1 . 1 61 61 ASN H H 1 8.469 . . 1 . . . . . 231 N HN . 50100 1 271 . 1 . 1 61 61 ASN C C 13 175.511 . . 1 . . . . . 231 N CO . 50100 1 272 . 1 . 1 61 61 ASN CA C 13 53.353 . . 1 . . . . . 231 N CA . 50100 1 273 . 1 . 1 61 61 ASN CB C 13 38.819 . . 1 . . . . . 231 N CB . 50100 1 274 . 1 . 1 61 61 ASN N N 15 121.821 . . 1 . . . . . 231 N N . 50100 1 275 . 1 . 1 62 62 LEU H H 1 8.260 . . 1 . . . . . 232 L HN . 50100 1 276 . 1 . 1 62 62 LEU C C 13 177.535 . . 1 . . . . . 232 L CO . 50100 1 277 . 1 . 1 62 62 LEU CA C 13 55.784 . . 1 . . . . . 232 L CA . 50100 1 278 . 1 . 1 62 62 LEU CB C 13 42.040 . . 1 . . . . . 232 L CB . 50100 1 279 . 1 . 1 62 62 LEU N N 15 123.114 . . 1 . . . . . 232 L N . 50100 1 280 . 1 . 1 63 63 ASP H H 1 8.272 . . 1 . . . . . 233 D HN . 50100 1 281 . 1 . 1 63 63 ASP C C 13 176.803 . . 1 . . . . . 233 D CO . 50100 1 282 . 1 . 1 63 63 ASP CA C 13 55.158 . . 1 . . . . . 233 D CA . 50100 1 283 . 1 . 1 63 63 ASP CB C 13 40.973 . . 1 . . . . . 233 D CB . 50100 1 284 . 1 . 1 63 63 ASP N N 15 120.088 . . 1 . . . . . 233 D N . 50100 1 285 . 1 . 1 64 64 SER H H 1 8.063 . . 1 . . . . . 234 S HN . 50100 1 286 . 1 . 1 64 64 SER C C 13 174.903 . . 1 . . . . . 234 S CO . 50100 1 287 . 1 . 1 64 64 SER CA C 13 59.071 . . 1 . . . . . 234 S CA . 50100 1 288 . 1 . 1 64 64 SER CB C 13 63.622 . . 1 . . . . . 234 S CB . 50100 1 289 . 1 . 1 64 64 SER N N 15 115.275 . . 1 . . . . . 234 S N . 50100 1 290 . 1 . 1 65 65 ILE H H 1 7.894 . . 1 . . . . . 235 I HN . 50100 1 291 . 1 . 1 65 65 ILE C C 13 176.549 . . 1 . . . . . 235 I CO . 50100 1 292 . 1 . 1 65 65 ILE CA C 13 61.904 . . 1 . . . . . 235 I CA . 50100 1 293 . 1 . 1 65 65 ILE CB C 13 38.428 . . 1 . . . . . 235 I CB . 50100 1 294 . 1 . 1 65 65 ILE N N 15 121.912 . . 1 . . . . . 235 I N . 50100 1 295 . 1 . 1 66 66 LYS H H 1 8.152 . . 1 . . . . . 236 K HN . 50100 1 296 . 1 . 1 66 66 LYS C C 13 176.486 . . 1 . . . . . 236 K CO . 50100 1 297 . 1 . 1 66 66 LYS CA C 13 56.634 . . 1 . . . . . 236 K CA . 50100 1 298 . 1 . 1 66 66 LYS CB C 13 32.807 . . 1 . . . . . 236 K CB . 50100 1 299 . 1 . 1 66 66 LYS N N 15 124.117 . . 1 . . . . . 236 K N . 50100 1 300 . 1 . 1 67 67 LEU H H 1 8.016 . . 1 . . . . . 237 L HN . 50100 1 301 . 1 . 1 67 67 LEU C C 13 177.277 . . 1 . . . . . 237 L CO . 50100 1 302 . 1 . 1 67 67 LEU CA C 13 55.406 . . 1 . . . . . 237 L CA . 50100 1 303 . 1 . 1 67 67 LEU CB C 13 42.469 . . 1 . . . . . 237 L CB . 50100 1 304 . 1 . 1 67 67 LEU N N 15 122.353 . . 1 . . . . . 237 L N . 50100 1 305 . 1 . 1 68 68 TYR H H 1 8.117 . . 1 . . . . . 238 Y HN . 50100 1 306 . 1 . 1 68 68 TYR C C 13 176.328 . . 1 . . . . . 238 Y CO . 50100 1 307 . 1 . 1 68 68 TYR CA C 13 58.211 . . 1 . . . . . 238 Y CA . 50100 1 308 . 1 . 1 68 68 TYR CB C 13 38.670 . . 1 . . . . . 238 Y CB . 50100 1 309 . 1 . 1 68 68 TYR N N 15 120.150 . . 1 . . . . . 238 Y N . 50100 1 310 . 1 . 1 69 69 THR H H 1 8.040 . . 1 . . . . . 239 T HN . 50100 1 311 . 1 . 1 69 69 THR C C 13 174.618 . . 1 . . . . . 239 T CO . 50100 1 312 . 1 . 1 69 69 THR CA C 13 62.186 . . 1 . . . . . 239 T CA . 50100 1 313 . 1 . 1 69 69 THR CB C 13 69.800 . . 1 . . . . . 239 T CB . 50100 1 314 . 1 . 1 69 69 THR N N 15 114.851 . . 1 . . . . . 239 T N . 50100 1 315 . 1 . 1 70 70 SER H H 1 8.216 . . 1 . . . . . 240 S HN . 50100 1 316 . 1 . 1 70 70 SER C C 13 174.804 . . 1 . . . . . 240 S CO . 50100 1 317 . 1 . 1 70 70 SER CA C 13 58.675 . . 1 . . . . . 240 S CA . 50100 1 318 . 1 . 1 70 70 SER CB C 13 63.683 . . 1 . . . . . 240 S CB . 50100 1 319 . 1 . 1 70 70 SER N N 15 117.730 . . 1 . . . . . 240 S N . 50100 1 stop_ save_