data_19228 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19228 _Entry.Title ; Human Pdx1 Homeodomain in the DNA-Bound State ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-06 _Entry.Accession_date 2013-05-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone chemical shifts' _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.Entry_ID 1 Scott Showalter . A. . 19228 2 Monique Bastidas . . . 19228 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Showalter Group; Penn State University' . 19228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 19228 '15N chemical shifts' 61 19228 '1H chemical shifts' 61 19228 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 . . 2013-10-11 2013-05-06 update BMRB 'update entry citation' 19228 1 . . 2013-07-29 2013-05-06 original author 'original release' 19228 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19227 'Pdx1 (apo form)' 19228 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19228 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23796517 _Citation.Full_citation . _Citation.Title 'Thermodynamic and Structural Determinants of Differential Pdx1 Binding to Elements from the Insulin and IAPP Promoters.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3360 _Citation.Page_last 3377 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Monique Bastidas . . . 19228 1 2 Scott Showalter . A. . 19228 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19228 _Assembly.ID 1 _Assembly.Name Pdx1 _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 Pdx1 1 $Pdx1 A . yes native no no . . . 19228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pdx1 _Entity.Sf_category entity _Entity.Sf_framecode Pdx1 _Entity.Entry_ID 19228 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pdx1 _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 ; GPGNKRTRTAYTRAQLLELE KEFLFNKYISRPRRVELAVM LNLTERHIKIWFQNRRMKWK KEED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 143-206 _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment Pdx1-homeodomain _Entity.Mutation 'N-terminal GPG cloning artifact' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19227 . Pdx1 . . . . . 100.00 64 100.00 100.00 1.20e-37 . . . . 19228 1 2 no PDB 2H1K . "Crystal Structure Of The Pdx1 Homeodomain In Complex With Dna" . . . . . 96.88 63 98.39 98.39 1.13e-34 . . . . 19228 1 3 no DBJ BAB32045 . "unnamed protein product [Mus musculus]" . . . . . 95.31 284 100.00 100.00 1.16e-34 . . . . 19228 1 4 no DBJ BAG74161 . "pancreatic and duodenal homeobox 1 [synthetic construct]" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 5 no EMBL CAA34746 . "unnamed protein product [Xenopus laevis]" . . . . . 95.31 271 100.00 100.00 1.91e-32 . . . . 19228 1 6 no EMBL CAA52389 . "IPF1 [Mus musculus]" . . . . . 95.31 284 100.00 100.00 1.16e-34 . . . . 19228 1 7 no EMBL CAA68169 . "insulin promoter factor 1 (IPF-1) [Homo sapiens]" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 8 no GB AAA18355 . "islet/duodenum homeobox-1 [Rattus norvegicus]" . . . . . 95.31 283 100.00 100.00 2.82e-34 . . . . 19228 1 9 no GB AAA74012 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 10 no GB AAA88820 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 11 no GB AAB18252 . "homeodomain protein PDX1 [Mesocricetus auratus]" . . . . . 95.31 283 100.00 100.00 2.88e-34 . . . . 19228 1 12 no GB AAB29317 . "somatostatin transactivating factor-1 [Rattus sp.]" . . . . . 95.31 283 100.00 100.00 1.53e-34 . . . . 19228 1 13 no PIR I65249 . "homeoprotein 13A - rat (fragment)" . . . . . 65.63 42 100.00 100.00 2.08e-20 . . . . 19228 1 14 no REF NP_000200 . "pancreas/duodenum homeobox protein 1 [Homo sapiens]" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 15 no REF NP_001074947 . "pancreas/duodenum homeobox protein 1 [Pan troglodytes]" . . . . . 95.31 283 100.00 100.00 1.30e-34 . . . . 19228 1 16 no REF NP_001135456 . "pancreas/duodenum homeobox protein 1 [Sus scrofa]" . . . . . 95.31 282 100.00 100.00 4.68e-35 . . . . 19228 1 17 no REF NP_001165682 . "pancreas/duodenum homeobox protein 1 [Xenopus laevis]" . . . . . 95.31 271 100.00 100.00 1.91e-32 . . . . 19228 1 18 no REF NP_001179065 . "pancreas/duodenum homeobox protein 1 [Bos taurus]" . . . . . 95.31 285 100.00 100.00 3.02e-35 . . . . 19228 1 19 no SP A1YF08 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 95.31 284 100.00 100.00 1.34e-34 . . . . 19228 1 20 no SP A1YG85 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 21 no SP A2T756 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 95.31 283 100.00 100.00 1.30e-34 . . . . 19228 1 22 no SP P14837 . "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Homeobox protein 8; Short=XlHbox-8" . . . . . 95.31 271 100.00 100.00 1.91e-32 . . . . 19228 1 23 no SP P52945 . "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Glucose-sensitive factor; Short=GSF; AltName: Fu" . . . . . 95.31 283 100.00 100.00 1.37e-34 . . . . 19228 1 24 no TPG DAA23869 . "TPA: pancreatic and duodenal homeobox 1-like [Bos taurus]" . . . . . 95.31 285 100.00 100.00 3.02e-35 . . . . 19228 1 stop_ 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 1 143 GLY . 19228 1 2 144 PRO . 19228 1 3 145 GLY . 19228 1 4 146 ASN . 19228 1 5 147 LYS . 19228 1 6 148 ARG . 19228 1 7 149 THR . 19228 1 8 150 ARG . 19228 1 9 151 THR . 19228 1 10 152 ALA . 19228 1 11 153 TYR . 19228 1 12 154 THR . 19228 1 13 155 ARG . 19228 1 14 156 ALA . 19228 1 15 157 GLN . 19228 1 16 158 LEU . 19228 1 17 159 LEU . 19228 1 18 160 GLU . 19228 1 19 161 LEU . 19228 1 20 162 GLU . 19228 1 21 163 LYS . 19228 1 22 164 GLU . 19228 1 23 165 PHE . 19228 1 24 166 LEU . 19228 1 25 167 PHE . 19228 1 26 168 ASN . 19228 1 27 169 LYS . 19228 1 28 170 TYR . 19228 1 29 171 ILE . 19228 1 30 172 SER . 19228 1 31 173 ARG . 19228 1 32 174 PRO . 19228 1 33 175 ARG . 19228 1 34 176 ARG . 19228 1 35 177 VAL . 19228 1 36 178 GLU . 19228 1 37 179 LEU . 19228 1 38 180 ALA . 19228 1 39 181 VAL . 19228 1 40 182 MET . 19228 1 41 183 LEU . 19228 1 42 184 ASN . 19228 1 43 185 LEU . 19228 1 44 186 THR . 19228 1 45 187 GLU . 19228 1 46 188 ARG . 19228 1 47 189 HIS . 19228 1 48 190 ILE . 19228 1 49 191 LYS . 19228 1 50 192 ILE . 19228 1 51 193 TRP . 19228 1 52 194 PHE . 19228 1 53 195 GLN . 19228 1 54 196 ASN . 19228 1 55 197 ARG . 19228 1 56 198 ARG . 19228 1 57 199 MET . 19228 1 58 200 LYS . 19228 1 59 201 TRP . 19228 1 60 202 LYS . 19228 1 61 203 LYS . 19228 1 62 204 GLU . 19228 1 63 205 GLU . 19228 1 64 206 ASP . 19228 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 . GLY 1 1 19228 1 . PRO 2 2 19228 1 . GLY 3 3 19228 1 . ASN 4 4 19228 1 . LYS 5 5 19228 1 . ARG 6 6 19228 1 . THR 7 7 19228 1 . ARG 8 8 19228 1 . THR 9 9 19228 1 . ALA 10 10 19228 1 . TYR 11 11 19228 1 . THR 12 12 19228 1 . ARG 13 13 19228 1 . ALA 14 14 19228 1 . GLN 15 15 19228 1 . LEU 16 16 19228 1 . LEU 17 17 19228 1 . GLU 18 18 19228 1 . LEU 19 19 19228 1 . GLU 20 20 19228 1 . LYS 21 21 19228 1 . GLU 22 22 19228 1 . PHE 23 23 19228 1 . LEU 24 24 19228 1 . PHE 25 25 19228 1 . ASN 26 26 19228 1 . LYS 27 27 19228 1 . TYR 28 28 19228 1 . ILE 29 29 19228 1 . SER 30 30 19228 1 . ARG 31 31 19228 1 . PRO 32 32 19228 1 . ARG 33 33 19228 1 . ARG 34 34 19228 1 . VAL 35 35 19228 1 . GLU 36 36 19228 1 . LEU 37 37 19228 1 . ALA 38 38 19228 1 . VAL 39 39 19228 1 . MET 40 40 19228 1 . LEU 41 41 19228 1 . ASN 42 42 19228 1 . LEU 43 43 19228 1 . THR 44 44 19228 1 . GLU 45 45 19228 1 . ARG 46 46 19228 1 . HIS 47 47 19228 1 . ILE 48 48 19228 1 . LYS 49 49 19228 1 . ILE 50 50 19228 1 . TRP 51 51 19228 1 . PHE 52 52 19228 1 . GLN 53 53 19228 1 . ASN 54 54 19228 1 . ARG 55 55 19228 1 . ARG 56 56 19228 1 . MET 57 57 19228 1 . LYS 58 58 19228 1 . TRP 59 59 19228 1 . LYS 60 60 19228 1 . LYS 61 61 19228 1 . GLU 62 62 19228 1 . GLU 63 63 19228 1 . ASP 64 64 19228 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19228 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Pdx1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19228 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19228 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Pdx1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-47b . . . . . . 19228 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19228 _Sample.ID 1 _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 Pdx1 '[U-99% 13C; U-99% 15N]' . . 1 $Pdx1 . . 300 . . uM . . . . 19228 1 2 'potassium cacodylate' 'natural abundance' . . . . . . 100 . . mM . . . . 19228 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19228 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19228 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19228 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19228 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Pdx1-DNA complex' _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 Pdx1 '[U-99% 13C; U-99% 15N]' . . 1 $Pdx1 . . 300 . . uM . . . . 19228 2 2 DNA 'natural abundance' . . . . . . 500 . . uM . . . . 19228 2 3 'potassium cacodylate' 'natural abundance' . . . . . . 100 . . mM . . . . 19228 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19228 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19228 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19228 2 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 19228 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 19228 1 pH 7.3 . pH 19228 1 pressure 1 . atm 19228 1 temperature 298 . K 19228 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19228 _Software.ID 1 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19228 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19228 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19228 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19228 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19228 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19228 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19228 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19228 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19228 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19228 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 19228 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19228 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 8 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 9 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 10 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19228 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19228 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . . . . . 19228 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1.0 . . . . . . . . . 19228 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . . . . . . . 19228 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_chem_shift_list_pdx1_dna _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pdx1_dna _Assigned_chem_shift_list.Entry_ID 19228 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 6 '2D 1H-15N HSQC' . . . 19228 1 7 '3D CBCA(CO)NH' . . . 19228 1 8 '3D HNCO' . . . 19228 1 9 '3D HNCACB' . . . 19228 1 10 '3D HN(CA)CO' . . . 19228 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLY H H 1 8.64 0.05 . 1 . . . . 145 GLY H . 19228 1 2 . 1 1 3 3 GLY C C 13 171.10 0.10 . 1 . . . . 145 GLY C . 19228 1 3 . 1 1 3 3 GLY CA C 13 42.62 0.10 . 1 . . . . 145 GLY CA . 19228 1 4 . 1 1 3 3 GLY N N 15 109.80 0.10 . 1 . . . . 145 GLY N . 19228 1 5 . 1 1 4 4 ASN H H 1 8.21 0.05 . 1 . . . . 146 ASN H . 19228 1 6 . 1 1 4 4 ASN C C 13 172.10 0.10 . 1 . . . . 146 ASN C . 19228 1 7 . 1 1 4 4 ASN CA C 13 50.49 0.10 . 1 . . . . 146 ASN CA . 19228 1 8 . 1 1 4 4 ASN CB C 13 36.51 0.10 . 1 . . . . 146 ASN CB . 19228 1 9 . 1 1 4 4 ASN N N 15 118.60 0.10 . 1 . . . . 146 ASN N . 19228 1 10 . 1 1 5 5 LYS H H 1 8.30 0.05 . 1 . . . . 147 LYS H . 19228 1 11 . 1 1 5 5 LYS C C 13 173.90 0.10 . 1 . . . . 147 LYS C . 19228 1 12 . 1 1 5 5 LYS CA C 13 53.51 0.10 . 1 . . . . 147 LYS CA . 19228 1 13 . 1 1 5 5 LYS CB C 13 30.90 0.10 . 1 . . . . 147 LYS CB . 19228 1 14 . 1 1 5 5 LYS N N 15 122.10 0.10 . 1 . . . . 147 LYS N . 19228 1 15 . 1 1 6 6 ARG H H 1 8.83 0.05 . 1 . . . . 148 ARG H . 19228 1 16 . 1 1 6 6 ARG C C 13 173.40 0.10 . 1 . . . . 148 ARG C . 19228 1 17 . 1 1 6 6 ARG CA C 13 53.40 0.10 . 1 . . . . 148 ARG CA . 19228 1 18 . 1 1 6 6 ARG CB C 13 29.07 0.10 . 1 . . . . 148 ARG CB . 19228 1 19 . 1 1 6 6 ARG N N 15 124.10 0.10 . 1 . . . . 148 ARG N . 19228 1 20 . 1 1 7 7 THR H H 1 8.37 0.05 . 1 . . . . 149 THR H . 19228 1 21 . 1 1 7 7 THR C C 13 170.60 0.10 . 1 . . . . 149 THR C . 19228 1 22 . 1 1 7 7 THR CA C 13 59.07 0.10 . 1 . . . . 149 THR CA . 19228 1 23 . 1 1 7 7 THR CB C 13 67.63 0.10 . 1 . . . . 149 THR CB . 19228 1 24 . 1 1 7 7 THR N N 15 117.20 0.10 . 1 . . . . 149 THR N . 19228 1 25 . 1 1 8 8 ARG H H 1 8.66 0.05 . 1 . . . . 150 ARG H . 19228 1 26 . 1 1 8 8 ARG C C 13 171.90 0.10 . 1 . . . . 150 ARG C . 19228 1 27 . 1 1 8 8 ARG CA C 13 52.93 0.10 . 1 . . . . 150 ARG CA . 19228 1 28 . 1 1 8 8 ARG CB C 13 30.99 0.10 . 1 . . . . 150 ARG CB . 19228 1 29 . 1 1 8 8 ARG N N 15 123.90 0.10 . 1 . . . . 150 ARG N . 19228 1 30 . 1 1 9 9 THR H H 1 7.86 0.05 . 1 . . . . 151 THR H . 19228 1 31 . 1 1 9 9 THR C C 13 169.30 0.10 . 1 . . . . 151 THR C . 19228 1 32 . 1 1 9 9 THR CA C 13 62.25 0.10 . 1 . . . . 151 THR CA . 19228 1 33 . 1 1 9 9 THR CB C 13 66.59 0.10 . 1 . . . . 151 THR CB . 19228 1 34 . 1 1 9 9 THR N N 15 126.20 0.10 . 1 . . . . 151 THR N . 19228 1 35 . 1 1 10 10 ALA H H 1 8.35 0.05 . 1 . . . . 152 ALA H . 19228 1 36 . 1 1 10 10 ALA C C 13 173.90 0.10 . 1 . . . . 152 ALA C . 19228 1 37 . 1 1 10 10 ALA CA C 13 47.46 0.10 . 1 . . . . 152 ALA CA . 19228 1 38 . 1 1 10 10 ALA CB C 13 16.15 0.10 . 1 . . . . 152 ALA CB . 19228 1 39 . 1 1 10 10 ALA N N 15 129.70 0.10 . 1 . . . . 152 ALA N . 19228 1 40 . 1 1 11 11 TYR H H 1 8.34 0.05 . 1 . . . . 153 TYR H . 19228 1 41 . 1 1 11 11 TYR C C 13 174.80 0.10 . 1 . . . . 153 TYR C . 19228 1 42 . 1 1 11 11 TYR CA C 13 56.40 0.10 . 1 . . . . 153 TYR CA . 19228 1 43 . 1 1 11 11 TYR CB C 13 37.21 0.10 . 1 . . . . 153 TYR CB . 19228 1 44 . 1 1 11 11 TYR N N 15 124.40 0.10 . 1 . . . . 153 TYR N . 19228 1 45 . 1 1 12 12 THR H H 1 9.02 0.05 . 1 . . . . 154 THR H . 19228 1 46 . 1 1 12 12 THR C C 13 172.60 0.10 . 1 . . . . 154 THR C . 19228 1 47 . 1 1 12 12 THR CA C 13 57.41 0.10 . 1 . . . . 154 THR CA . 19228 1 48 . 1 1 12 12 THR CB C 13 68.28 0.10 . 1 . . . . 154 THR CB . 19228 1 49 . 1 1 12 12 THR N N 15 113.80 0.10 . 1 . . . . 154 THR N . 19228 1 50 . 1 1 13 13 ARG H H 1 8.88 0.05 . 1 . . . . 155 ARG H . 19228 1 51 . 1 1 13 13 ARG C C 13 175.70 0.10 . 1 . . . . 155 ARG C . 19228 1 52 . 1 1 13 13 ARG CA C 13 56.85 0.10 . 1 . . . . 155 ARG CA . 19228 1 53 . 1 1 13 13 ARG CB C 13 26.46 0.10 . 1 . . . . 155 ARG CB . 19228 1 54 . 1 1 13 13 ARG N N 15 121.10 0.10 . 1 . . . . 155 ARG N . 19228 1 55 . 1 1 14 14 ALA H H 1 8.26 0.05 . 1 . . . . 156 ALA H . 19228 1 56 . 1 1 14 14 ALA C C 13 178.30 0.10 . 1 . . . . 156 ALA C . 19228 1 57 . 1 1 14 14 ALA CA C 13 52.55 0.10 . 1 . . . . 156 ALA CA . 19228 1 58 . 1 1 14 14 ALA CB C 13 15.60 0.10 . 1 . . . . 156 ALA CB . 19228 1 59 . 1 1 14 14 ALA N N 15 119.20 0.10 . 1 . . . . 156 ALA N . 19228 1 60 . 1 1 15 15 GLN H H 1 7.67 0.05 . 1 . . . . 157 GLN H . 19228 1 61 . 1 1 15 15 GLN C C 13 174.90 0.10 . 1 . . . . 157 GLN C . 19228 1 62 . 1 1 15 15 GLN CA C 13 56.21 0.10 . 1 . . . . 157 GLN CA . 19228 1 63 . 1 1 15 15 GLN CB C 13 25.48 0.10 . 1 . . . . 157 GLN CB . 19228 1 64 . 1 1 15 15 GLN N N 15 116.60 0.10 . 1 . . . . 157 GLN N . 19228 1 65 . 1 1 16 16 LEU H H 1 8.18 0.05 . 1 . . . . 158 LEU H . 19228 1 66 . 1 1 16 16 LEU C C 13 176.30 0.10 . 1 . . . . 158 LEU C . 19228 1 67 . 1 1 16 16 LEU CA C 13 55.10 0.10 . 1 . . . . 158 LEU CA . 19228 1 68 . 1 1 16 16 LEU CB C 13 38.82 0.10 . 1 . . . . 158 LEU CB . 19228 1 69 . 1 1 16 16 LEU N N 15 117.60 0.10 . 1 . . . . 158 LEU N . 19228 1 70 . 1 1 17 17 LEU H H 1 8.23 0.05 . 1 . . . . 159 LEU H . 19228 1 71 . 1 1 17 17 LEU C C 13 177.60 0.10 . 1 . . . . 159 LEU C . 19228 1 72 . 1 1 17 17 LEU CA C 13 55.63 0.10 . 1 . . . . 159 LEU CA . 19228 1 73 . 1 1 17 17 LEU CB C 13 39.29 0.10 . 1 . . . . 159 LEU CB . 19228 1 74 . 1 1 17 17 LEU N N 15 118.50 0.10 . 1 . . . . 159 LEU N . 19228 1 75 . 1 1 18 18 GLU H H 1 7.08 0.05 . 1 . . . . 160 GLU H . 19228 1 76 . 1 1 18 18 GLU C C 13 176.70 0.10 . 1 . . . . 160 GLU C . 19228 1 77 . 1 1 18 18 GLU CA C 13 55.70 0.10 . 1 . . . . 160 GLU CA . 19228 1 78 . 1 1 18 18 GLU CB C 13 26.79 0.10 . 1 . . . . 160 GLU CB . 19228 1 79 . 1 1 18 18 GLU N N 15 117.40 0.10 . 1 . . . . 160 GLU N . 19228 1 80 . 1 1 19 19 LEU H H 1 7.83 0.05 . 1 . . . . 161 LEU H . 19228 1 81 . 1 1 19 19 LEU C C 13 174.80 0.10 . 1 . . . . 161 LEU C . 19228 1 82 . 1 1 19 19 LEU CA C 13 55.76 0.10 . 1 . . . . 161 LEU CA . 19228 1 83 . 1 1 19 19 LEU N N 15 122.30 0.10 . 1 . . . . 161 LEU N . 19228 1 84 . 1 1 20 20 GLU H H 1 8.33 0.05 . 1 . . . . 162 GLU H . 19228 1 85 . 1 1 20 20 GLU C C 13 177.00 0.10 . 1 . . . . 162 GLU C . 19228 1 86 . 1 1 20 20 GLU CA C 13 56.28 0.10 . 1 . . . . 162 GLU CA . 19228 1 87 . 1 1 20 20 GLU CB C 13 26.36 0.10 . 1 . . . . 162 GLU CB . 19228 1 88 . 1 1 20 20 GLU N N 15 118.00 0.10 . 1 . . . . 162 GLU N . 19228 1 89 . 1 1 21 21 LYS H H 1 7.64 0.05 . 1 . . . . 163 LYS H . 19228 1 90 . 1 1 21 21 LYS C C 13 176.30 0.10 . 1 . . . . 163 LYS C . 19228 1 91 . 1 1 21 21 LYS CA C 13 57.15 0.10 . 1 . . . . 163 LYS CA . 19228 1 92 . 1 1 21 21 LYS CB C 13 29.63 0.10 . 1 . . . . 163 LYS CB . 19228 1 93 . 1 1 21 21 LYS N N 15 119.50 0.10 . 1 . . . . 163 LYS N . 19228 1 94 . 1 1 22 22 GLU H H 1 7.80 0.05 . 1 . . . . 164 GLU H . 19228 1 95 . 1 1 22 22 GLU C C 13 175.60 0.10 . 1 . . . . 164 GLU C . 19228 1 96 . 1 1 22 22 GLU CA C 13 56.60 0.10 . 1 . . . . 164 GLU CA . 19228 1 97 . 1 1 22 22 GLU CB C 13 25.87 0.10 . 1 . . . . 164 GLU CB . 19228 1 98 . 1 1 22 22 GLU N N 15 120.70 0.10 . 1 . . . . 164 GLU N . 19228 1 99 . 1 1 23 23 PHE H H 1 8.68 0.05 . 1 . . . . 165 PHE H . 19228 1 100 . 1 1 23 23 PHE C C 13 173.50 0.10 . 1 . . . . 165 PHE C . 19228 1 101 . 1 1 23 23 PHE CA C 13 57.95 0.10 . 1 . . . . 165 PHE CA . 19228 1 102 . 1 1 23 23 PHE CB C 13 36.65 0.10 . 1 . . . . 165 PHE CB . 19228 1 103 . 1 1 23 23 PHE N N 15 121.10 0.10 . 1 . . . . 165 PHE N . 19228 1 104 . 1 1 24 24 LEU H H 1 7.91 0.05 . 1 . . . . 166 LEU H . 19228 1 105 . 1 1 24 24 LEU C C 13 176.10 0.10 . 1 . . . . 166 LEU C . 19228 1 106 . 1 1 24 24 LEU CA C 13 54.44 0.10 . 1 . . . . 166 LEU CA . 19228 1 107 . 1 1 24 24 LEU CB C 13 38.98 0.10 . 1 . . . . 166 LEU CB . 19228 1 108 . 1 1 24 24 LEU N N 15 116.80 0.10 . 1 . . . . 166 LEU N . 19228 1 109 . 1 1 25 25 PHE H H 1 7.37 0.05 . 1 . . . . 167 PHE H . 19228 1 110 . 1 1 25 25 PHE C C 13 173.50 0.10 . 1 . . . . 167 PHE C . 19228 1 111 . 1 1 25 25 PHE CA C 13 57.09 0.10 . 1 . . . . 167 PHE CA . 19228 1 112 . 1 1 25 25 PHE CB C 13 36.91 0.10 . 1 . . . . 167 PHE CB . 19228 1 113 . 1 1 25 25 PHE N N 15 118.40 0.10 . 1 . . . . 167 PHE N . 19228 1 114 . 1 1 26 26 ASN H H 1 8.49 0.05 . 1 . . . . 168 ASN H . 19228 1 115 . 1 1 26 26 ASN C C 13 169.90 0.10 . 1 . . . . 168 ASN C . 19228 1 116 . 1 1 26 26 ASN CA C 13 50.64 0.10 . 1 . . . . 168 ASN CA . 19228 1 117 . 1 1 26 26 ASN CB C 13 38.12 0.10 . 1 . . . . 168 ASN CB . 19228 1 118 . 1 1 26 26 ASN N N 15 117.90 0.10 . 1 . . . . 168 ASN N . 19228 1 119 . 1 1 27 27 LYS H H 1 7.98 0.05 . 1 . . . . 169 LYS H . 19228 1 120 . 1 1 27 27 LYS C C 13 171.80 0.10 . 1 . . . . 169 LYS C . 19228 1 121 . 1 1 27 27 LYS CA C 13 54.50 0.10 . 1 . . . . 169 LYS CA . 19228 1 122 . 1 1 27 27 LYS CB C 13 29.28 0.10 . 1 . . . . 169 LYS CB . 19228 1 123 . 1 1 27 27 LYS N N 15 121.10 0.10 . 1 . . . . 169 LYS N . 19228 1 124 . 1 1 28 28 TYR H H 1 7.64 0.05 . 1 . . . . 170 TYR H . 19228 1 125 . 1 1 28 28 TYR C C 13 172.00 0.10 . 1 . . . . 170 TYR C . 19228 1 126 . 1 1 28 28 TYR CA C 13 53.96 0.10 . 1 . . . . 170 TYR CA . 19228 1 127 . 1 1 28 28 TYR CB C 13 37.69 0.10 . 1 . . . . 170 TYR CB . 19228 1 128 . 1 1 28 28 TYR N N 15 114.40 0.10 . 1 . . . . 170 TYR N . 19228 1 129 . 1 1 29 29 ILE H H 1 8.10 0.05 . 1 . . . . 171 ILE H . 19228 1 130 . 1 1 29 29 ILE C C 13 172.00 0.10 . 1 . . . . 171 ILE C . 19228 1 131 . 1 1 29 29 ILE CA C 13 56.10 0.10 . 1 . . . . 171 ILE CA . 19228 1 132 . 1 1 29 29 ILE CB C 13 38.13 0.10 . 1 . . . . 171 ILE CB . 19228 1 133 . 1 1 29 29 ILE N N 15 119.40 0.10 . 1 . . . . 171 ILE N . 19228 1 134 . 1 1 30 30 SER H H 1 8.53 0.05 . 1 . . . . 172 SER H . 19228 1 135 . 1 1 30 30 SER C C 13 171.40 0.10 . 1 . . . . 172 SER C . 19228 1 136 . 1 1 30 30 SER CA C 13 54.64 0.10 . 1 . . . . 172 SER CA . 19228 1 137 . 1 1 30 30 SER CB C 13 62.27 0.10 . 1 . . . . 172 SER CB . 19228 1 138 . 1 1 30 30 SER N N 15 123.60 0.10 . 1 . . . . 172 SER N . 19228 1 139 . 1 1 31 31 ARG H H 1 9.13 0.05 . 1 . . . . 173 ARG H . 19228 1 140 . 1 1 31 31 ARG C C 13 172.00 0.10 . 1 . . . . 173 ARG C . 19228 1 141 . 1 1 31 31 ARG CA C 13 59.22 0.10 . 1 . . . . 173 ARG CA . 19228 1 142 . 1 1 31 31 ARG CB C 13 24.46 0.10 . 1 . . . . 173 ARG CB . 19228 1 143 . 1 1 31 31 ARG N N 15 121.30 0.10 . 1 . . . . 173 ARG N . 19228 1 144 . 1 1 32 32 PRO C C 13 177.10 0.10 . 1 . . . . 174 PRO C . 19228 1 145 . 1 1 32 32 PRO CA C 13 63.47 0.10 . 1 . . . . 174 PRO CA . 19228 1 146 . 1 1 32 32 PRO CB C 13 27.91 0.10 . 1 . . . . 174 PRO CB . 19228 1 147 . 1 1 33 33 ARG H H 1 7.24 0.05 . 1 . . . . 175 ARG H . 19228 1 148 . 1 1 33 33 ARG C C 13 174.90 0.10 . 1 . . . . 175 ARG C . 19228 1 149 . 1 1 33 33 ARG CA C 13 54.26 0.10 . 1 . . . . 175 ARG CA . 19228 1 150 . 1 1 33 33 ARG CB C 13 26.55 0.10 . 1 . . . . 175 ARG CB . 19228 1 151 . 1 1 33 33 ARG N N 15 117.50 0.10 . 1 . . . . 175 ARG N . 19228 1 152 . 1 1 34 34 ARG H H 1 8.55 0.05 . 1 . . . . 176 ARG H . 19228 1 153 . 1 1 34 34 ARG C C 13 175.20 0.10 . 1 . . . . 176 ARG C . 19228 1 154 . 1 1 34 34 ARG CA C 13 58.12 0.10 . 1 . . . . 176 ARG CA . 19228 1 155 . 1 1 34 34 ARG CB C 13 28.66 0.10 . 1 . . . . 176 ARG CB . 19228 1 156 . 1 1 34 34 ARG N N 15 121.20 0.10 . 1 . . . . 176 ARG N . 19228 1 157 . 1 1 35 35 VAL H H 1 8.09 0.05 . 1 . . . . 177 VAL H . 19228 1 158 . 1 1 35 35 VAL C C 13 175.00 0.10 . 1 . . . . 177 VAL C . 19228 1 159 . 1 1 35 35 VAL CA C 13 64.02 0.10 . 1 . . . . 177 VAL CA . 19228 1 160 . 1 1 35 35 VAL CB C 13 29.08 0.10 . 1 . . . . 177 VAL CB . 19228 1 161 . 1 1 35 35 VAL N N 15 118.30 0.10 . 1 . . . . 177 VAL N . 19228 1 162 . 1 1 36 36 GLU H H 1 7.60 0.05 . 1 . . . . 178 GLU H . 19228 1 163 . 1 1 36 36 GLU C C 13 177.30 0.10 . 1 . . . . 178 GLU C . 19228 1 164 . 1 1 36 36 GLU CA C 13 56.95 0.10 . 1 . . . . 178 GLU CA . 19228 1 165 . 1 1 36 36 GLU CB C 13 27.81 0.10 . 1 . . . . 178 GLU CB . 19228 1 166 . 1 1 36 36 GLU N N 15 119.10 0.10 . 1 . . . . 178 GLU N . 19228 1 167 . 1 1 37 37 LEU H H 1 8.67 0.05 . 1 . . . . 179 LEU H . 19228 1 168 . 1 1 37 37 LEU C C 13 175.30 0.10 . 1 . . . . 179 LEU C . 19228 1 169 . 1 1 37 37 LEU CA C 13 54.87 0.10 . 1 . . . . 179 LEU CA . 19228 1 170 . 1 1 37 37 LEU CB C 13 40.09 0.10 . 1 . . . . 179 LEU CB . 19228 1 171 . 1 1 37 37 LEU N N 15 119.90 0.10 . 1 . . . . 179 LEU N . 19228 1 172 . 1 1 38 38 ALA H H 1 8.23 0.05 . 1 . . . . 180 ALA H . 19228 1 173 . 1 1 38 38 ALA C C 13 177.10 0.10 . 1 . . . . 180 ALA C . 19228 1 174 . 1 1 38 38 ALA CA C 13 53.88 0.10 . 1 . . . . 180 ALA CA . 19228 1 175 . 1 1 38 38 ALA CB C 13 14.65 0.10 . 1 . . . . 180 ALA CB . 19228 1 176 . 1 1 38 38 ALA N N 15 122.30 0.10 . 1 . . . . 180 ALA N . 19228 1 177 . 1 1 39 39 VAL H H 1 7.85 0.05 . 1 . . . . 181 VAL H . 19228 1 178 . 1 1 39 39 VAL C C 13 177.10 0.10 . 1 . . . . 181 VAL C . 19228 1 179 . 1 1 39 39 VAL CA C 13 63.36 0.10 . 1 . . . . 181 VAL CA . 19228 1 180 . 1 1 39 39 VAL CB C 13 29.26 0.10 . 1 . . . . 181 VAL CB . 19228 1 181 . 1 1 39 39 VAL N N 15 116.70 0.10 . 1 . . . . 181 VAL N . 19228 1 182 . 1 1 40 40 MET H H 1 7.95 0.05 . 1 . . . . 182 MET H . 19228 1 183 . 1 1 40 40 MET C C 13 175.20 0.10 . 1 . . . . 182 MET C . 19228 1 184 . 1 1 40 40 MET CA C 13 56.26 0.10 . 1 . . . . 182 MET CA . 19228 1 185 . 1 1 40 40 MET CB C 13 31.09 0.10 . 1 . . . . 182 MET CB . 19228 1 186 . 1 1 40 40 MET N N 15 119.50 0.10 . 1 . . . . 182 MET N . 19228 1 187 . 1 1 41 41 LEU H H 1 8.16 0.05 . 1 . . . . 183 LEU H . 19228 1 188 . 1 1 41 41 LEU C C 13 173.30 0.10 . 1 . . . . 183 LEU C . 19228 1 189 . 1 1 41 41 LEU CA C 13 51.63 0.10 . 1 . . . . 183 LEU CA . 19228 1 190 . 1 1 41 41 LEU CB C 13 39.88 0.10 . 1 . . . . 183 LEU CB . 19228 1 191 . 1 1 41 41 LEU N N 15 114.10 0.10 . 1 . . . . 183 LEU N . 19228 1 192 . 1 1 42 42 ASN H H 1 7.83 0.05 . 1 . . . . 184 ASN H . 19228 1 193 . 1 1 42 42 ASN C C 13 171.60 0.10 . 1 . . . . 184 ASN C . 19228 1 194 . 1 1 42 42 ASN CA C 13 51.81 0.10 . 1 . . . . 184 ASN CA . 19228 1 195 . 1 1 42 42 ASN CB C 13 34.24 0.10 . 1 . . . . 184 ASN CB . 19228 1 196 . 1 1 42 42 ASN N N 15 117.10 0.10 . 1 . . . . 184 ASN N . 19228 1 197 . 1 1 43 43 LEU H H 1 8.64 0.05 . 1 . . . . 185 LEU H . 19228 1 198 . 1 1 43 43 LEU C C 13 172.90 0.10 . 1 . . . . 185 LEU C . 19228 1 199 . 1 1 43 43 LEU CA C 13 50.05 0.10 . 1 . . . . 185 LEU CA . 19228 1 200 . 1 1 43 43 LEU CB C 13 45.08 0.10 . 1 . . . . 185 LEU CB . 19228 1 201 . 1 1 43 43 LEU N N 15 119.60 0.10 . 1 . . . . 185 LEU N . 19228 1 202 . 1 1 44 44 THR H H 1 8.60 0.05 . 1 . . . . 186 THR H . 19228 1 203 . 1 1 44 44 THR C C 13 173.90 0.10 . 1 . . . . 186 THR C . 19228 1 204 . 1 1 44 44 THR CA C 13 58.16 0.10 . 1 . . . . 186 THR CA . 19228 1 205 . 1 1 44 44 THR CB C 13 69.91 0.10 . 1 . . . . 186 THR CB . 19228 1 206 . 1 1 44 44 THR N N 15 110.60 0.10 . 1 . . . . 186 THR N . 19228 1 207 . 1 1 45 45 GLU H H 1 9.27 0.05 . 1 . . . . 187 GLU H . 19228 1 208 . 1 1 45 45 GLU C C 13 175.30 0.10 . 1 . . . . 187 GLU C . 19228 1 209 . 1 1 45 45 GLU CA C 13 58.13 0.10 . 1 . . . . 187 GLU CA . 19228 1 210 . 1 1 45 45 GLU CB C 13 26.95 0.10 . 1 . . . . 187 GLU CB . 19228 1 211 . 1 1 45 45 GLU N N 15 120.40 0.10 . 1 . . . . 187 GLU N . 19228 1 212 . 1 1 46 46 ARG H H 1 8.01 0.05 . 1 . . . . 188 ARG H . 19228 1 213 . 1 1 46 46 ARG C C 13 175.30 0.10 . 1 . . . . 188 ARG C . 19228 1 214 . 1 1 46 46 ARG CA C 13 57.19 0.10 . 1 . . . . 188 ARG CA . 19228 1 215 . 1 1 46 46 ARG CB C 13 27.01 0.10 . 1 . . . . 188 ARG CB . 19228 1 216 . 1 1 46 46 ARG N N 15 120.20 0.10 . 1 . . . . 188 ARG N . 19228 1 217 . 1 1 47 47 HIS H H 1 7.76 0.05 . 1 . . . . 189 HIS H . 19228 1 218 . 1 1 47 47 HIS C C 13 176.40 0.10 . 1 . . . . 189 HIS C . 19228 1 219 . 1 1 47 47 HIS CA C 13 60.15 0.10 . 1 . . . . 189 HIS CA . 19228 1 220 . 1 1 47 47 HIS CB C 13 28.57 0.10 . 1 . . . . 189 HIS CB . 19228 1 221 . 1 1 47 47 HIS N N 15 116.90 0.10 . 1 . . . . 189 HIS N . 19228 1 222 . 1 1 48 48 ILE H H 1 7.38 0.05 . 1 . . . . 190 ILE H . 19228 1 223 . 1 1 48 48 ILE C C 13 174.70 0.10 . 1 . . . . 190 ILE C . 19228 1 224 . 1 1 48 48 ILE CA C 13 61.50 0.10 . 1 . . . . 190 ILE CA . 19228 1 225 . 1 1 48 48 ILE CB C 13 34.77 0.10 . 1 . . . . 190 ILE CB . 19228 1 226 . 1 1 48 48 ILE N N 15 116.50 0.10 . 1 . . . . 190 ILE N . 19228 1 227 . 1 1 49 49 LYS H H 1 8.64 0.05 . 1 . . . . 191 LYS H . 19228 1 228 . 1 1 49 49 LYS C C 13 177.10 0.10 . 1 . . . . 191 LYS C . 19228 1 229 . 1 1 49 49 LYS CA C 13 57.61 0.10 . 1 . . . . 191 LYS CA . 19228 1 230 . 1 1 49 49 LYS CB C 13 30.27 0.10 . 1 . . . . 191 LYS CB . 19228 1 231 . 1 1 49 49 LYS N N 15 121.10 0.10 . 1 . . . . 191 LYS N . 19228 1 232 . 1 1 50 50 ILE H H 1 8.38 0.05 . 1 . . . . 192 ILE H . 19228 1 233 . 1 1 50 50 ILE C C 13 173.80 0.10 . 1 . . . . 192 ILE C . 19228 1 234 . 1 1 50 50 ILE CA C 13 61.55 0.10 . 1 . . . . 192 ILE CA . 19228 1 235 . 1 1 50 50 ILE CB C 13 35.13 0.10 . 1 . . . . 192 ILE CB . 19228 1 236 . 1 1 50 50 ILE N N 15 119.40 0.10 . 1 . . . . 192 ILE N . 19228 1 237 . 1 1 51 51 TRP H H 1 8.78 0.05 . 1 . . . . 193 TRP H . 19228 1 238 . 1 1 51 51 TRP C C 13 177.60 0.10 . 1 . . . . 193 TRP C . 19228 1 239 . 1 1 51 51 TRP CA C 13 59.97 0.10 . 1 . . . . 193 TRP CA . 19228 1 240 . 1 1 51 51 TRP CB C 13 25.87 0.10 . 1 . . . . 193 TRP CB . 19228 1 241 . 1 1 51 51 TRP N N 15 122.70 0.10 . 1 . . . . 193 TRP N . 19228 1 242 . 1 1 52 52 PHE H H 1 8.88 0.05 . 1 . . . . 194 PHE H . 19228 1 243 . 1 1 52 52 PHE C C 13 175.40 0.10 . 1 . . . . 194 PHE C . 19228 1 244 . 1 1 52 52 PHE CA C 13 60.84 0.10 . 1 . . . . 194 PHE CA . 19228 1 245 . 1 1 52 52 PHE CB C 13 36.54 0.10 . 1 . . . . 194 PHE CB . 19228 1 246 . 1 1 52 52 PHE N N 15 118.10 0.10 . 1 . . . . 194 PHE N . 19228 1 247 . 1 1 53 53 GLN H H 1 7.73 0.05 . 1 . . . . 195 GLN H . 19228 1 248 . 1 1 53 53 GLN C C 13 176.90 0.10 . 1 . . . . 195 GLN C . 19228 1 249 . 1 1 53 53 GLN CA C 13 57.19 0.10 . 1 . . . . 195 GLN CA . 19228 1 250 . 1 1 53 53 GLN CB C 13 24.76 0.10 . 1 . . . . 195 GLN CB . 19228 1 251 . 1 1 53 53 GLN N N 15 116.90 0.10 . 1 . . . . 195 GLN N . 19228 1 252 . 1 1 54 54 ASN H H 1 8.34 0.05 . 1 . . . . 196 ASN H . 19228 1 253 . 1 1 54 54 ASN C C 13 175.50 0.10 . 1 . . . . 196 ASN C . 19228 1 254 . 1 1 54 54 ASN CA C 13 53.28 0.10 . 1 . . . . 196 ASN CA . 19228 1 255 . 1 1 54 54 ASN CB C 13 35.44 0.10 . 1 . . . . 196 ASN CB . 19228 1 256 . 1 1 54 54 ASN N N 15 118.50 0.10 . 1 . . . . 196 ASN N . 19228 1 257 . 1 1 55 55 ARG H H 1 8.70 0.05 . 1 . . . . 197 ARG H . 19228 1 258 . 1 1 55 55 ARG C C 13 177.50 0.10 . 1 . . . . 197 ARG C . 19228 1 259 . 1 1 55 55 ARG CA C 13 53.68 0.10 . 1 . . . . 197 ARG CA . 19228 1 260 . 1 1 55 55 ARG CB C 13 24.88 0.10 . 1 . . . . 197 ARG CB . 19228 1 261 . 1 1 55 55 ARG N N 15 125.30 0.10 . 1 . . . . 197 ARG N . 19228 1 262 . 1 1 56 56 ARG H H 1 8.14 0.05 . 1 . . . . 198 ARG H . 19228 1 263 . 1 1 56 56 ARG C C 13 176.20 0.10 . 1 . . . . 198 ARG C . 19228 1 264 . 1 1 56 56 ARG CA C 13 58.59 0.10 . 1 . . . . 198 ARG CA . 19228 1 265 . 1 1 56 56 ARG CB C 13 28.81 0.10 . 1 . . . . 198 ARG CB . 19228 1 266 . 1 1 56 56 ARG N N 15 119.10 0.10 . 1 . . . . 198 ARG N . 19228 1 267 . 1 1 57 57 MET H H 1 7.38 0.05 . 1 . . . . 199 MET H . 19228 1 268 . 1 1 57 57 MET C C 13 174.70 0.10 . 1 . . . . 199 MET C . 19228 1 269 . 1 1 57 57 MET CA C 13 54.92 0.10 . 1 . . . . 199 MET CA . 19228 1 270 . 1 1 57 57 MET CB C 13 30.30 0.10 . 1 . . . . 199 MET CB . 19228 1 271 . 1 1 57 57 MET N N 15 118.60 0.10 . 1 . . . . 199 MET N . 19228 1 272 . 1 1 58 58 LYS H H 1 7.73 0.05 . 1 . . . . 200 LYS H . 19228 1 273 . 1 1 58 58 LYS C C 13 175.50 0.10 . 1 . . . . 200 LYS C . 19228 1 274 . 1 1 58 58 LYS CA C 13 56.96 0.10 . 1 . . . . 200 LYS CA . 19228 1 275 . 1 1 58 58 LYS CB C 13 30.22 0.10 . 1 . . . . 200 LYS CB . 19228 1 276 . 1 1 58 58 LYS N N 15 121.80 0.10 . 1 . . . . 200 LYS N . 19228 1 277 . 1 1 59 59 TRP H H 1 8.28 0.05 . 1 . . . . 201 TRP H . 19228 1 278 . 1 1 59 59 TRP C C 13 174.90 0.10 . 1 . . . . 201 TRP C . 19228 1 279 . 1 1 59 59 TRP CA C 13 57.21 0.10 . 1 . . . . 201 TRP CA . 19228 1 280 . 1 1 59 59 TRP CB C 13 26.49 0.10 . 1 . . . . 201 TRP CB . 19228 1 281 . 1 1 59 59 TRP N N 15 119.80 0.10 . 1 . . . . 201 TRP N . 19228 1 282 . 1 1 60 60 LYS H H 1 7.92 0.05 . 1 . . . . 202 LYS H . 19228 1 283 . 1 1 60 60 LYS C C 13 175.30 0.10 . 1 . . . . 202 LYS C . 19228 1 284 . 1 1 60 60 LYS CA C 13 56.12 0.10 . 1 . . . . 202 LYS CA . 19228 1 285 . 1 1 60 60 LYS CB C 13 29.51 0.10 . 1 . . . . 202 LYS CB . 19228 1 286 . 1 1 60 60 LYS N N 15 117.50 0.10 . 1 . . . . 202 LYS N . 19228 1 287 . 1 1 61 61 LYS H H 1 7.47 0.05 . 1 . . . . 203 LYS H . 19228 1 288 . 1 1 61 61 LYS C C 13 174.90 0.10 . 1 . . . . 203 LYS C . 19228 1 289 . 1 1 61 61 LYS CA C 13 54.83 0.10 . 1 . . . . 203 LYS CA . 19228 1 290 . 1 1 61 61 LYS CB C 13 30.15 0.10 . 1 . . . . 203 LYS CB . 19228 1 291 . 1 1 61 61 LYS N N 15 117.00 0.10 . 1 . . . . 203 LYS N . 19228 1 292 . 1 1 62 62 GLU H H 1 7.75 0.05 . 1 . . . . 204 GLU H . 19228 1 293 . 1 1 62 62 GLU C C 13 174.00 0.10 . 1 . . . . 204 GLU C . 19228 1 294 . 1 1 62 62 GLU CA C 13 54.59 0.10 . 1 . . . . 204 GLU CA . 19228 1 295 . 1 1 62 62 GLU CB C 13 27.68 0.10 . 1 . . . . 204 GLU CB . 19228 1 296 . 1 1 62 62 GLU N N 15 118.60 0.10 . 1 . . . . 204 GLU N . 19228 1 297 . 1 1 63 63 GLU H H 1 7.86 0.05 . 1 . . . . 205 GLU H . 19228 1 298 . 1 1 63 63 GLU C C 13 172.60 0.10 . 1 . . . . 205 GLU C . 19228 1 299 . 1 1 63 63 GLU CA C 13 53.69 0.10 . 1 . . . . 205 GLU CA . 19228 1 300 . 1 1 63 63 GLU CB C 13 27.59 0.10 . 1 . . . . 205 GLU CB . 19228 1 301 . 1 1 63 63 GLU N N 15 120.30 0.10 . 1 . . . . 205 GLU N . 19228 1 302 . 1 1 64 64 ASP H H 1 7.75 0.05 . 1 . . . . 206 ASP H . 19228 1 303 . 1 1 64 64 ASP C C 13 178.20 0.10 . 1 . . . . 206 ASP C . 19228 1 304 . 1 1 64 64 ASP CA C 13 53.34 0.10 . 1 . . . . 206 ASP CA . 19228 1 305 . 1 1 64 64 ASP CB C 13 39.56 0.10 . 1 . . . . 206 ASP CB . 19228 1 306 . 1 1 64 64 ASP N N 15 126.50 0.10 . 1 . . . . 206 ASP N . 19228 1 stop_ save_