data_4358 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4358 _Entry.Title ; NMR studies of the Pbx1 TALE Homeodomain Protein free in Solution and bound to DNA : Proposal for a Mechanism of HoxB1-Pbx1-DNA Complex Assembly ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-06-14 _Entry.Accession_date 1999-06-18 _Entry.Last_release_date 1999-11-30 _Entry.Original_release_date 1999-11-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Carole Jabet . . . 4358 2 Rossitza Gitti . . . 4358 3 Michael Summers . F . 4358 4 Cynthia Wolberger . . . 4358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 72 4358 '13C chemical shifts' 71 4358 '15N chemical shifts' 72 4358 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-11-30 1999-06-14 original author . 4358 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4358 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99380399 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Jabet, C., Gitti, R., Summers, M.F., and Wolberger, C., "NMR studies of the Pbx1 TALE Homeodomain Protein free in Solution and bound to DNA : Proposal for a Mechanism of HoxB1-Pbx1-DNA Complex Assembly", J. Mol. Biol. 291, 521- 530 (1999). ; _Citation.Title ; NMR studies of the Pbx1 TALE Homeodomain Protein free in Solution and bound to DNA : Proposal for a Mechanism of HoxB1-Pbx1-DNA Complex Assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 291 _Citation.Journal_issue 3 _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 521 _Citation.Page_last 530 _Citation.Year 1999 _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 Carole Jabet . . . 4358 1 2 Rossitza Gitti . . . 4358 1 3 Michael Summers . F . 4358 1 4 Cynthia Wolberger . . . 4358 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hox 4358 1 Pbx 4358 1 homeodomain 4358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pbx1-HD-long _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pbx1-HD-long _Assembly.Entry_ID 4358 _Assembly.ID 1 _Assembly.Name 'Pbx1 homeodomain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'fully reduced' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Two fragments of the same domain were studied with over 80% of the backbone amide proton, amide nitrogens and alpha carbons assigned. The longest fragment was also complexed with DNA and the same percentage of assignment was achieved. Pbx1 is not complexed with HoxB1. This a NMR study versus a crystal structure ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4358 1 stop_ 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 Pbx1-HD-long 1 $Pbx1-HD-long . . . native . . . . . 4358 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1B72 . 'B Chain B, Pbx1, Homeobox Protein Hox-B1DNA TERNARY COMPLEX' . . . . 4358 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pbx1 homeodomain' system 4358 1 Pbx1-HD-long abbreviation 4358 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'human HOX cofactor' 4358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pbx1-HD-long _Entity.Sf_category entity _Entity.Sf_framecode Pbx1-HD-long _Entity.Entry_ID 4358 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pbx1 _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 ; ARRKRRNFNKQATEILNEYF YSHLSNPYPSEEAKEELAKK CGITVSQVSNWFGNKRIRYK KNIGKFQEEANIYAAKTAVT ATNVSAH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-24 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 4357 . Pbx1 . . . . . 100.00 87 100.00 100.00 2.31e-55 . . . . 4358 1 2 no BMRB 4359 . Pbx1 . . . . . 100.00 87 100.00 100.00 2.31e-55 . . . . 4358 1 3 no PDB 1B72 . "Pbx1, Homeobox Protein Hox-B1DNA TERNARY COMPLEX" . . . . . 100.00 87 100.00 100.00 2.31e-55 . . . . 4358 1 4 no PDB 1LFU . "Nmr Solution Stucture Of The Extended Pbx Homeodomain Bound To Dna" . . . . . 93.10 82 98.77 98.77 1.45e-49 . . . . 4358 1 5 no PDB 1PUF . "Crystal Structure Of Hoxa9 And Pbx1 Homeodomains Bound To Dna" . . . . . 83.91 73 100.00 100.00 4.45e-45 . . . . 4358 1 6 no DBJ BAA96135 . "PBX1A [Gallus gallus]" . . . . . 100.00 430 100.00 100.00 1.60e-48 . . . . 4358 1 7 no DBJ BAA96136 . "PBX1B [Gallus gallus]" . . . . . 100.00 347 100.00 100.00 4.95e-54 . . . . 4358 1 8 no DBJ BAB83538 . "pre-B-cell leukemia transcription factor 1 [Macaca fascicularis]" . . . . . 100.00 325 98.85 98.85 9.80e-54 . . . . 4358 1 9 no DBJ BAF84104 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 430 100.00 100.00 2.03e-48 . . . . 4358 1 10 no DBJ BAG10741 . "pre-B-cell leukemia transcription factor 1 [synthetic construct]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 11 no GB AAA21832 . "homeobox protein [Mus musculus]" . . . . . 100.00 347 100.00 100.00 3.67e-54 . . . . 4358 1 12 no GB AAA36484 . "homeobox-containing protein, partial [Homo sapiens]" . . . . . 100.00 342 100.00 100.00 1.41e-54 . . . . 4358 1 13 no GB AAA36764 . "E2A/PRL fusion protein, partial [Homo sapiens]" . . . . . 100.00 550 100.00 100.00 3.70e-50 . . . . 4358 1 14 no GB AAA60031 . "PBX1a [Homo sapiens]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 15 no GB AAB71191 . "PBX1a [Mus musculus]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 16 no PIR B33061 . "homeotic protein prl - human" . . . . . 100.00 342 100.00 100.00 1.41e-54 . . . . 4358 1 17 no REF NP_001094151 . "pre-B-cell leukemia transcription factor 1 isoform b [Rattus norvegicus]" . . . . . 100.00 347 100.00 100.00 3.67e-54 . . . . 4358 1 18 no REF NP_001128334 . "pre-B-cell leukemia transcription factor 1 isoform a [Rattus norvegicus]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 19 no REF NP_001179697 . "pre-B-cell leukemia transcription factor 1 [Bos taurus]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 20 no REF NP_001191890 . "pre-B-cell leukemia transcription factor 1 isoform 2 [Homo sapiens]" . . . . . 100.00 347 100.00 100.00 3.67e-54 . . . . 4358 1 21 no REF NP_001191892 . "pre-B-cell leukemia transcription factor 1 isoform 3 [Homo sapiens]" . . . . . 100.00 420 100.00 100.00 1.64e-48 . . . . 4358 1 22 no SP P40424 . "RecName: Full=Pre-B-cell leukemia transcription factor 1; AltName: Full=Homeobox protein PBX1; AltName: Full=Homeobox protein P" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 23 no SP P41778 . "RecName: Full=Pre-B-cell leukemia transcription factor 1; AltName: Full=Homeobox protein PBX1" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 24 no TPG DAA32038 . "TPA: pre-B-cell leukemia homeobox 1 [Bos taurus]" . . . . . 100.00 430 100.00 100.00 2.17e-48 . . . . 4358 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Pbx1 common 4358 1 Pbx1 abbreviation 4358 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 1 233 ALA . 4358 1 2 234 ARG . 4358 1 3 235 ARG . 4358 1 4 236 LYS . 4358 1 5 237 ARG . 4358 1 6 238 ARG . 4358 1 7 239 ASN . 4358 1 8 240 PHE . 4358 1 9 241 ASN . 4358 1 10 242 LYS . 4358 1 11 243 GLN . 4358 1 12 244 ALA . 4358 1 13 245 THR . 4358 1 14 246 GLU . 4358 1 15 247 ILE . 4358 1 16 248 LEU . 4358 1 17 249 ASN . 4358 1 18 250 GLU . 4358 1 19 251 TYR . 4358 1 20 252 PHE . 4358 1 21 253 TYR . 4358 1 22 254 SER . 4358 1 23 255 HIS . 4358 1 24 256 LEU . 4358 1 25 257 SER . 4358 1 26 258 ASN . 4358 1 27 259 PRO . 4358 1 28 260 TYR . 4358 1 29 261 PRO . 4358 1 30 262 SER . 4358 1 31 263 GLU . 4358 1 32 264 GLU . 4358 1 33 265 ALA . 4358 1 34 266 LYS . 4358 1 35 267 GLU . 4358 1 36 268 GLU . 4358 1 37 269 LEU . 4358 1 38 270 ALA . 4358 1 39 271 LYS . 4358 1 40 272 LYS . 4358 1 41 273 CYS . 4358 1 42 274 GLY . 4358 1 43 275 ILE . 4358 1 44 276 THR . 4358 1 45 277 VAL . 4358 1 46 278 SER . 4358 1 47 279 GLN . 4358 1 48 280 VAL . 4358 1 49 281 SER . 4358 1 50 282 ASN . 4358 1 51 283 TRP . 4358 1 52 284 PHE . 4358 1 53 285 GLY . 4358 1 54 286 ASN . 4358 1 55 287 LYS . 4358 1 56 288 ARG . 4358 1 57 289 ILE . 4358 1 58 290 ARG . 4358 1 59 291 TYR . 4358 1 60 292 LYS . 4358 1 61 293 LYS . 4358 1 62 294 ASN . 4358 1 63 295 ILE . 4358 1 64 296 GLY . 4358 1 65 297 LYS . 4358 1 66 298 PHE . 4358 1 67 299 GLN . 4358 1 68 300 GLU . 4358 1 69 301 GLU . 4358 1 70 302 ALA . 4358 1 71 303 ASN . 4358 1 72 304 ILE . 4358 1 73 305 TYR . 4358 1 74 306 ALA . 4358 1 75 307 ALA . 4358 1 76 308 LYS . 4358 1 77 309 THR . 4358 1 78 310 ALA . 4358 1 79 311 VAL . 4358 1 80 312 THR . 4358 1 81 313 ALA . 4358 1 82 314 THR . 4358 1 83 315 ASN . 4358 1 84 316 VAL . 4358 1 85 317 SER . 4358 1 86 318 ALA . 4358 1 87 319 HIS . 4358 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 . ALA 1 1 4358 1 . ARG 2 2 4358 1 . ARG 3 3 4358 1 . LYS 4 4 4358 1 . ARG 5 5 4358 1 . ARG 6 6 4358 1 . ASN 7 7 4358 1 . PHE 8 8 4358 1 . ASN 9 9 4358 1 . LYS 10 10 4358 1 . GLN 11 11 4358 1 . ALA 12 12 4358 1 . THR 13 13 4358 1 . GLU 14 14 4358 1 . ILE 15 15 4358 1 . LEU 16 16 4358 1 . ASN 17 17 4358 1 . GLU 18 18 4358 1 . TYR 19 19 4358 1 . PHE 20 20 4358 1 . TYR 21 21 4358 1 . SER 22 22 4358 1 . HIS 23 23 4358 1 . LEU 24 24 4358 1 . SER 25 25 4358 1 . ASN 26 26 4358 1 . PRO 27 27 4358 1 . TYR 28 28 4358 1 . PRO 29 29 4358 1 . SER 30 30 4358 1 . GLU 31 31 4358 1 . GLU 32 32 4358 1 . ALA 33 33 4358 1 . LYS 34 34 4358 1 . GLU 35 35 4358 1 . GLU 36 36 4358 1 . LEU 37 37 4358 1 . ALA 38 38 4358 1 . LYS 39 39 4358 1 . LYS 40 40 4358 1 . CYS 41 41 4358 1 . GLY 42 42 4358 1 . ILE 43 43 4358 1 . THR 44 44 4358 1 . VAL 45 45 4358 1 . SER 46 46 4358 1 . GLN 47 47 4358 1 . VAL 48 48 4358 1 . SER 49 49 4358 1 . ASN 50 50 4358 1 . TRP 51 51 4358 1 . PHE 52 52 4358 1 . GLY 53 53 4358 1 . ASN 54 54 4358 1 . LYS 55 55 4358 1 . ARG 56 56 4358 1 . ILE 57 57 4358 1 . ARG 58 58 4358 1 . TYR 59 59 4358 1 . LYS 60 60 4358 1 . LYS 61 61 4358 1 . ASN 62 62 4358 1 . ILE 63 63 4358 1 . GLY 64 64 4358 1 . LYS 65 65 4358 1 . PHE 66 66 4358 1 . GLN 67 67 4358 1 . GLU 68 68 4358 1 . GLU 69 69 4358 1 . ALA 70 70 4358 1 . ASN 71 71 4358 1 . ILE 72 72 4358 1 . TYR 73 73 4358 1 . ALA 74 74 4358 1 . ALA 75 75 4358 1 . LYS 76 76 4358 1 . THR 77 77 4358 1 . ALA 78 78 4358 1 . VAL 79 79 4358 1 . THR 80 80 4358 1 . ALA 81 81 4358 1 . THR 82 82 4358 1 . ASN 83 83 4358 1 . VAL 84 84 4358 1 . SER 85 85 4358 1 . ALA 86 86 4358 1 . HIS 87 87 4358 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 4358 _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 $Pbx1-HD-long . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . Pbx1 . . . . 4358 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 4358 _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 $Pbx1-HD-long . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4358 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Pbx1-HD+C_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Pbx1-HD+C_sample_1 _Sample.Entry_ID 4358 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Pbx1 '[U-90% 15N]' . . 1 $Pbx1-HD-long . . 1 . . mM . . . . 4358 1 stop_ save_ save_Pbx1-HD+C_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Pbx1-HD+C_sample_2 _Sample.Entry_ID 4358 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Pbx1 '[U-95% 13C; U-90% 15N]' . . 1 $Pbx1-HD-long . . 1 . . mM . . . . 4358 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 4358 _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 pH 7 0.2 na 4358 1 temperature 298 1 K 4358 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4358 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4358 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 4358 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 4358 2 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 4358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4358 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4358 _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 NMR_spectrometer_1 Bruker DRX . 800 . . . 4358 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 4358 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 4358 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4358 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4358 1 3 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4358 1 4 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4358 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4358 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4358 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4358 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4358 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4358 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 . direct . . . . . . . . . . 4358 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4358 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4358 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_assign_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assign_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 4358 _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 _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 $Pbx1-HD+C_sample_1 . 4358 1 . . 2 $Pbx1-HD+C_sample_2 . 4358 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 8 8 PHE N N 15 122.088 . . . . . . . . . . . 4358 1 2 . 1 1 8 8 PHE H H 1 8.399 . . . . . . . . . . . 4358 1 3 . 1 1 9 9 ASN N N 15 121.795 . . . . . . . . . . . 4358 1 4 . 1 1 9 9 ASN H H 1 8.396 . . . . . . . . . . . 4358 1 5 . 1 1 10 10 LYS CA C 13 58.982 . . . . . . . . . . . 4358 1 6 . 1 1 11 11 GLN N N 15 119.497 . . . . . . . . . . . 4358 1 7 . 1 1 11 11 GLN H H 1 8.325 . . . . . . . . . . . 4358 1 8 . 1 1 11 11 GLN CA C 13 58.717 . . . . . . . . . . . 4358 1 9 . 1 1 12 12 ALA N N 15 121.462 . . . . . . . . . . . 4358 1 10 . 1 1 12 12 ALA H H 1 8.105 . . . . . . . . . . . 4358 1 11 . 1 1 12 12 ALA CA C 13 54.659 . . . . . . . . . . . 4358 1 12 . 1 1 13 13 THR N N 15 111.857 . . . . . . . . . . . 4358 1 13 . 1 1 13 13 THR H H 1 7.936 . . . . . . . . . . . 4358 1 14 . 1 1 13 13 THR CA C 13 67.086 . . . . . . . . . . . 4358 1 15 . 1 1 15 15 ILE N N 15 122.294 . . . . . . . . . . . 4358 1 16 . 1 1 15 15 ILE H H 1 7.694 . . . . . . . . . . . 4358 1 17 . 1 1 15 15 ILE CA C 13 64.822 . . . . . . . . . . . 4358 1 18 . 1 1 16 16 LEU N N 15 122.062 . . . . . . . . . . . 4358 1 19 . 1 1 16 16 LEU H H 1 8.038 . . . . . . . . . . . 4358 1 20 . 1 1 16 16 LEU CA C 13 57.982 . . . . . . . . . . . 4358 1 21 . 1 1 17 17 ASN N N 15 118.540 . . . . . . . . . . . 4358 1 22 . 1 1 17 17 ASN H H 1 8.431 . . . . . . . . . . . 4358 1 23 . 1 1 17 17 ASN CA C 13 56.060 . . . . . . . . . . . 4358 1 24 . 1 1 18 18 GLU N N 15 119.968 . . . . . . . . . . . 4358 1 25 . 1 1 18 18 GLU H H 1 8.197 . . . . . . . . . . . 4358 1 26 . 1 1 18 18 GLU CA C 13 59.832 . . . . . . . . . . . 4358 1 27 . 1 1 19 19 TYR N N 15 120.071 . . . . . . . . . . . 4358 1 28 . 1 1 19 19 TYR H H 1 7.899 . . . . . . . . . . . 4358 1 29 . 1 1 19 19 TYR CA C 13 62.393 . . . . . . . . . . . 4358 1 30 . 1 1 20 20 PHE N N 15 122.216 . . . . . . . . . . . 4358 1 31 . 1 1 20 20 PHE H H 1 9.443 . . . . . . . . . . . 4358 1 32 . 1 1 20 20 PHE CA C 13 63.264 . . . . . . . . . . . 4358 1 33 . 1 1 21 21 TYR N N 15 112.490 . . . . . . . . . . . 4358 1 34 . 1 1 21 21 TYR H H 1 8.744 . . . . . . . . . . . 4358 1 35 . 1 1 21 21 TYR CA C 13 62.138 . . . . . . . . . . . 4358 1 36 . 1 1 22 22 SER N N 15 112.158 . . . . . . . . . . . 4358 1 37 . 1 1 22 22 SER H H 1 7.601 . . . . . . . . . . . 4358 1 38 . 1 1 22 22 SER CA C 13 58.925 . . . . . . . . . . . 4358 1 39 . 1 1 23 23 HIS N N 15 120.792 . . . . . . . . . . . 4358 1 40 . 1 1 23 23 HIS H H 1 7.442 . . . . . . . . . . . 4358 1 41 . 1 1 23 23 HIS CA C 13 55.450 . . . . . . . . . . . 4358 1 42 . 1 1 24 24 LEU N N 15 121.070 . . . . . . . . . . . 4358 1 43 . 1 1 24 24 LEU H H 1 7.311 . . . . . . . . . . . 4358 1 44 . 1 1 24 24 LEU CA C 13 57.493 . . . . . . . . . . . 4358 1 45 . 1 1 25 25 SER N N 15 110.593 . . . . . . . . . . . 4358 1 46 . 1 1 25 25 SER H H 1 8.134 . . . . . . . . . . . 4358 1 47 . 1 1 25 25 SER CA C 13 59.583 . . . . . . . . . . . 4358 1 48 . 1 1 26 26 ASN N N 15 115.559 . . . . . . . . . . . 4358 1 49 . 1 1 26 26 ASN H H 1 7.515 . . . . . . . . . . . 4358 1 50 . 1 1 26 26 ASN CA C 13 51.812 . . . . . . . . . . . 4358 1 51 . 1 1 29 29 PRO CA C 13 61.823 . . . . . . . . . . . 4358 1 52 . 1 1 30 30 SER N N 15 118.192 . . . . . . . . . . . 4358 1 53 . 1 1 30 30 SER H H 1 8.310 . . . . . . . . . . . 4358 1 54 . 1 1 30 30 SER CA C 13 56.996 . . . . . . . . . . . 4358 1 55 . 1 1 31 31 GLU N N 15 120.440 . . . . . . . . . . . 4358 1 56 . 1 1 31 31 GLU H H 1 8.971 . . . . . . . . . . . 4358 1 57 . 1 1 31 31 GLU CA C 13 59.877 . . . . . . . . . . . 4358 1 58 . 1 1 32 32 GLU N N 15 118.675 . . . . . . . . . . . 4358 1 59 . 1 1 32 32 GLU H H 1 8.708 . . . . . . . . . . . 4358 1 60 . 1 1 32 32 GLU CA C 13 59.798 . . . . . . . . . . . 4358 1 61 . 1 1 33 33 ALA N N 15 124.267 . . . . . . . . . . . 4358 1 62 . 1 1 33 33 ALA H H 1 7.911 . . . . . . . . . . . 4358 1 63 . 1 1 33 33 ALA CA C 13 54.640 . . . . . . . . . . . 4358 1 64 . 1 1 34 34 LYS N N 15 117.086 . . . . . . . . . . . 4358 1 65 . 1 1 34 34 LYS H H 1 8.478 . . . . . . . . . . . 4358 1 66 . 1 1 34 34 LYS CA C 13 60.658 . . . . . . . . . . . 4358 1 67 . 1 1 35 35 GLU N N 15 119.140 . . . . . . . . . . . 4358 1 68 . 1 1 35 35 GLU H H 1 7.987 . . . . . . . . . . . 4358 1 69 . 1 1 35 35 GLU CA C 13 59.260 . . . . . . . . . . . 4358 1 70 . 1 1 36 36 GLU N N 15 120.422 . . . . . . . . . . . 4358 1 71 . 1 1 36 36 GLU H H 1 7.663 . . . . . . . . . . . 4358 1 72 . 1 1 36 36 GLU CA C 13 58.984 . . . . . . . . . . . 4358 1 73 . 1 1 37 37 LEU N N 15 119.894 . . . . . . . . . . . 4358 1 74 . 1 1 37 37 LEU H H 1 8.265 . . . . . . . . . . . 4358 1 75 . 1 1 37 37 LEU CA C 13 57.654 . . . . . . . . . . . 4358 1 76 . 1 1 38 38 ALA N N 15 123.002 . . . . . . . . . . . 4358 1 77 . 1 1 38 38 ALA H H 1 8.647 . . . . . . . . . . . 4358 1 78 . 1 1 38 38 ALA CA C 13 55.755 . . . . . . . . . . . 4358 1 79 . 1 1 39 39 LYS N N 15 116.946 . . . . . . . . . . . 4358 1 80 . 1 1 39 39 LYS H H 1 7.646 . . . . . . . . . . . 4358 1 81 . 1 1 39 39 LYS CA C 13 58.921 . . . . . . . . . . . 4358 1 82 . 1 1 40 40 LYS N N 15 118.815 . . . . . . . . . . . 4358 1 83 . 1 1 40 40 LYS H H 1 8.004 . . . . . . . . . . . 4358 1 84 . 1 1 40 40 LYS CA C 13 59.149 . . . . . . . . . . . 4358 1 85 . 1 1 41 41 CYS N N 15 112.750 . . . . . . . . . . . 4358 1 86 . 1 1 41 41 CYS H H 1 8.076 . . . . . . . . . . . 4358 1 87 . 1 1 41 41 CYS CA C 13 60.947 . . . . . . . . . . . 4358 1 88 . 1 1 42 42 GLY N N 15 109.725 . . . . . . . . . . . 4358 1 89 . 1 1 42 42 GLY H H 1 7.930 . . . . . . . . . . . 4358 1 90 . 1 1 42 42 GLY CA C 13 46.479 . . . . . . . . . . . 4358 1 91 . 1 1 43 43 ILE N N 15 112.228 . . . . . . . . . . . 4358 1 92 . 1 1 43 43 ILE H H 1 7.682 . . . . . . . . . . . 4358 1 93 . 1 1 43 43 ILE CA C 13 58.928 . . . . . . . . . . . 4358 1 94 . 1 1 44 44 THR N N 15 108.311 . . . . . . . . . . . 4358 1 95 . 1 1 44 44 THR H H 1 8.212 . . . . . . . . . . . 4358 1 96 . 1 1 44 44 THR CA C 13 60.215 . . . . . . . . . . . 4358 1 97 . 1 1 45 45 VAL N N 15 120.729 . . . . . . . . . . . 4358 1 98 . 1 1 45 45 VAL H H 1 8.940 . . . . . . . . . . . 4358 1 99 . 1 1 45 45 VAL CA C 13 67.043 . . . . . . . . . . . 4358 1 100 . 1 1 46 46 SER N N 15 115.713 . . . . . . . . . . . 4358 1 101 . 1 1 46 46 SER H H 1 8.385 . . . . . . . . . . . 4358 1 102 . 1 1 46 46 SER CA C 13 61.420 . . . . . . . . . . . 4358 1 103 . 1 1 47 47 GLN N N 15 121.509 . . . . . . . . . . . 4358 1 104 . 1 1 47 47 GLN H H 1 7.812 . . . . . . . . . . . 4358 1 105 . 1 1 47 47 GLN CA C 13 59.291 . . . . . . . . . . . 4358 1 106 . 1 1 48 48 VAL N N 15 121.924 . . . . . . . . . . . 4358 1 107 . 1 1 48 48 VAL H H 1 8.220 . . . . . . . . . . . 4358 1 108 . 1 1 48 48 VAL CA C 13 67.452 . . . . . . . . . . . 4358 1 109 . 1 1 49 49 SER N N 15 115.945 . . . . . . . . . . . 4358 1 110 . 1 1 49 49 SER H H 1 8.976 . . . . . . . . . . . 4358 1 111 . 1 1 49 49 SER CA C 13 62.422 . . . . . . . . . . . 4358 1 112 . 1 1 50 50 ASN N N 15 121.125 . . . . . . . . . . . 4358 1 113 . 1 1 50 50 ASN H H 1 8.602 . . . . . . . . . . . 4358 1 114 . 1 1 50 50 ASN CA C 13 55.850 . . . . . . . . . . . 4358 1 115 . 1 1 51 51 TRP N N 15 122.750 . . . . . . . . . . . 4358 1 116 . 1 1 51 51 TRP H H 1 8.473 . . . . . . . . . . . 4358 1 117 . 1 1 51 51 TRP CA C 13 62.543 . . . . . . . . . . . 4358 1 118 . 1 1 51 51 TRP NE1 N 15 128.879 . . . . . . . . . . . 4358 1 119 . 1 1 51 51 TRP HE1 H 1 9.959 . . . . . . . . . . . 4358 1 120 . 1 1 52 52 PHE N N 15 118.189 . . . . . . . . . . . 4358 1 121 . 1 1 52 52 PHE H H 1 8.768 . . . . . . . . . . . 4358 1 122 . 1 1 52 52 PHE CA C 13 63.353 . . . . . . . . . . . 4358 1 123 . 1 1 53 53 GLY N N 15 106.140 . . . . . . . . . . . 4358 1 124 . 1 1 53 53 GLY H H 1 8.253 . . . . . . . . . . . 4358 1 125 . 1 1 53 53 GLY CA C 13 47.370 . . . . . . . . . . . 4358 1 126 . 1 1 54 54 ASN N N 15 118.609 . . . . . . . . . . . 4358 1 127 . 1 1 54 54 ASN H H 1 7.580 . . . . . . . . . . . 4358 1 128 . 1 1 54 54 ASN CA C 13 55.472 . . . . . . . . . . . 4358 1 129 . 1 1 55 55 LYS N N 15 122.473 . . . . . . . . . . . 4358 1 130 . 1 1 55 55 LYS H H 1 8.070 . . . . . . . . . . . 4358 1 131 . 1 1 55 55 LYS CA C 13 56.997 . . . . . . . . . . . 4358 1 132 . 1 1 56 56 ARG N N 15 115.676 . . . . . . . . . . . 4358 1 133 . 1 1 56 56 ARG H H 1 8.150 . . . . . . . . . . . 4358 1 134 . 1 1 56 56 ARG CA C 13 60.451 . . . . . . . . . . . 4358 1 135 . 1 1 57 57 ILE N N 15 117.471 . . . . . . . . . . . 4358 1 136 . 1 1 57 57 ILE H H 1 7.015 . . . . . . . . . . . 4358 1 137 . 1 1 57 57 ILE CA C 13 64.078 . . . . . . . . . . . 4358 1 138 . 1 1 58 58 ARG N N 15 120.097 . . . . . . . . . . . 4358 1 139 . 1 1 58 58 ARG H H 1 7.754 . . . . . . . . . . . 4358 1 140 . 1 1 58 58 ARG CA C 13 58.637 . . . . . . . . . . . 4358 1 141 . 1 1 60 60 LYS N N 15 117.795 . . . . . . . . . . . 4358 1 142 . 1 1 60 60 LYS H H 1 7.632 . . . . . . . . . . . 4358 1 143 . 1 1 61 61 LYS N N 15 118.740 . . . . . . . . . . . 4358 1 144 . 1 1 61 61 LYS H H 1 7.869 . . . . . . . . . . . 4358 1 145 . 1 1 61 61 LYS CA C 13 58.193 . . . . . . . . . . . 4358 1 146 . 1 1 64 64 GLY CA C 13 45.817 . . . . . . . . . . . 4358 1 147 . 1 1 65 65 LYS N N 15 120.616 . . . . . . . . . . . 4358 1 148 . 1 1 65 65 LYS H H 1 7.965 . . . . . . . . . . . 4358 1 149 . 1 1 65 65 LYS CA C 13 56.175 . . . . . . . . . . . 4358 1 150 . 1 1 66 66 PHE N N 15 120.427 . . . . . . . . . . . 4358 1 151 . 1 1 66 66 PHE H H 1 8.104 . . . . . . . . . . . 4358 1 152 . 1 1 66 66 PHE CA C 13 58.334 . . . . . . . . . . . 4358 1 153 . 1 1 67 67 GLN N N 15 121.806 . . . . . . . . . . . 4358 1 154 . 1 1 67 67 GLN H H 1 8.134 . . . . . . . . . . . 4358 1 155 . 1 1 67 67 GLN CA C 13 56.260 . . . . . . . . . . . 4358 1 156 . 1 1 68 68 GLU N N 15 121.448 . . . . . . . . . . . 4358 1 157 . 1 1 68 68 GLU H H 1 8.288 . . . . . . . . . . . 4358 1 158 . 1 1 68 68 GLU CA C 13 57.091 . . . . . . . . . . . 4358 1 159 . 1 1 69 69 GLU N N 15 121.339 . . . . . . . . . . . 4358 1 160 . 1 1 69 69 GLU H H 1 8.328 . . . . . . . . . . . 4358 1 161 . 1 1 69 69 GLU CA C 13 57.203 . . . . . . . . . . . 4358 1 162 . 1 1 70 70 ALA N N 15 123.564 . . . . . . . . . . . 4358 1 163 . 1 1 70 70 ALA H H 1 8.274 . . . . . . . . . . . 4358 1 164 . 1 1 70 70 ALA CA C 13 53.103 . . . . . . . . . . . 4358 1 165 . 1 1 71 71 ASN N N 15 117.127 . . . . . . . . . . . 4358 1 166 . 1 1 71 71 ASN H H 1 8.163 . . . . . . . . . . . 4358 1 167 . 1 1 71 71 ASN CA C 13 53.519 . . . . . . . . . . . 4358 1 168 . 1 1 72 72 ILE N N 15 120.547 . . . . . . . . . . . 4358 1 169 . 1 1 72 72 ILE H H 1 7.838 . . . . . . . . . . . 4358 1 170 . 1 1 72 72 ILE CA C 13 62.317 . . . . . . . . . . . 4358 1 171 . 1 1 73 73 TYR N N 15 121.311 . . . . . . . . . . . 4358 1 172 . 1 1 73 73 TYR H H 1 7.944 . . . . . . . . . . . 4358 1 173 . 1 1 73 73 TYR CA C 13 58.510 . . . . . . . . . . . 4358 1 174 . 1 1 74 74 ALA N N 15 124.463 . . . . . . . . . . . 4358 1 175 . 1 1 74 74 ALA H H 1 7.906 . . . . . . . . . . . 4358 1 176 . 1 1 74 74 ALA CA C 13 52.515 . . . . . . . . . . . 4358 1 177 . 1 1 75 75 ALA N N 15 122.525 . . . . . . . . . . . 4358 1 178 . 1 1 75 75 ALA H H 1 7.999 . . . . . . . . . . . 4358 1 179 . 1 1 75 75 ALA CA C 13 52.525 . . . . . . . . . . . 4358 1 180 . 1 1 76 76 LYS N N 15 120.047 . . . . . . . . . . . 4358 1 181 . 1 1 76 76 LYS H H 1 8.161 . . . . . . . . . . . 4358 1 182 . 1 1 76 76 LYS CA C 13 56.362 . . . . . . . . . . . 4358 1 183 . 1 1 77 77 THR N N 15 114.690 . . . . . . . . . . . 4358 1 184 . 1 1 77 77 THR H H 1 7.986 . . . . . . . . . . . 4358 1 185 . 1 1 77 77 THR CA C 13 61.641 . . . . . . . . . . . 4358 1 186 . 1 1 78 78 ALA N N 15 126.517 . . . . . . . . . . . 4358 1 187 . 1 1 78 78 ALA H H 1 8.195 . . . . . . . . . . . 4358 1 188 . 1 1 78 78 ALA CA C 13 52.325 . . . . . . . . . . . 4358 1 189 . 1 1 79 79 VAL N N 15 119.601 . . . . . . . . . . . 4358 1 190 . 1 1 79 79 VAL H H 1 8.113 . . . . . . . . . . . 4358 1 191 . 1 1 79 79 VAL CA C 13 62.194 . . . . . . . . . . . 4358 1 192 . 1 1 80 80 THR N N 15 118.116 . . . . . . . . . . . 4358 1 193 . 1 1 80 80 THR H H 1 8.149 . . . . . . . . . . . 4358 1 194 . 1 1 80 80 THR CA C 13 61.514 . . . . . . . . . . . 4358 1 195 . 1 1 81 81 ALA N N 15 126.853 . . . . . . . . . . . 4358 1 196 . 1 1 81 81 ALA H H 1 8.315 . . . . . . . . . . . 4358 1 197 . 1 1 81 81 ALA CA C 13 52.343 . . . . . . . . . . . 4358 1 198 . 1 1 82 82 THR N N 15 113.204 . . . . . . . . . . . 4358 1 199 . 1 1 82 82 THR H H 1 8.114 . . . . . . . . . . . 4358 1 200 . 1 1 82 82 THR CA C 13 61.614 . . . . . . . . . . . 4358 1 201 . 1 1 83 83 ASN N N 15 121.213 . . . . . . . . . . . 4358 1 202 . 1 1 83 83 ASN H H 1 8.403 . . . . . . . . . . . 4358 1 203 . 1 1 83 83 ASN CA C 13 52.984 . . . . . . . . . . . 4358 1 204 . 1 1 84 84 VAL N N 15 120.213 . . . . . . . . . . . 4358 1 205 . 1 1 84 84 VAL H H 1 8.065 . . . . . . . . . . . 4358 1 206 . 1 1 84 84 VAL CA C 13 62.068 . . . . . . . . . . . 4358 1 207 . 1 1 85 85 SER N N 15 119.496 . . . . . . . . . . . 4358 1 208 . 1 1 85 85 SER H H 1 8.325 . . . . . . . . . . . 4358 1 209 . 1 1 85 85 SER CA C 13 57.943 . . . . . . . . . . . 4358 1 210 . 1 1 86 86 ALA N N 15 126.714 . . . . . . . . . . . 4358 1 211 . 1 1 86 86 ALA H H 1 8.248 . . . . . . . . . . . 4358 1 212 . 1 1 86 86 ALA CA C 13 52.307 . . . . . . . . . . . 4358 1 213 . 1 1 87 87 HIS N N 15 123.097 . . . . . . . . . . . 4358 1 214 . 1 1 87 87 HIS H H 1 7.859 . . . . . . . . . . . 4358 1 215 . 1 1 87 87 HIS CA C 13 56.974 . . . . . . . . . . . 4358 1 stop_ save_