data_19517 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19517 _Entry.Title ; Micelle-solubilized transmembrane domain of the hepatitis C virus glycoprotein E1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-21 _Entry.Accession_date 2013-09-21 _Entry.Last_release_date 2014-02-12 _Entry.Original_release_date 2014-02-12 _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 'Entry contains assigned backbone resonances of E1-TM, the transmembrane domain of hepatitis C virus glycoprotein E1, solubilized in (a) SDS micelles, (b) LPPG micelles.' _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 Hadas Zazrin . . . 19517 2 Hadassa Shaked . . . 19517 3 Jordan Chill . H. . 19517 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bar Ilan University' . 19517 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19517 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 19517 '15N chemical shifts' 61 19517 '1H chemical shifts' 61 19517 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 . . 2014-02-12 2013-09-21 original author . 19517 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19517 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24192053 _Citation.Full_citation . _Citation.Title 'Architecture of the hepatitis C virus E1 glycoprotein transmembrane domain studied by NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1838 _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 784 _Citation.Page_last 792 _Citation.Year 2014 _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 Hadas Zazrin . . . 19517 1 2 Hadassa Shaked . . . 19517 1 3 Jordan Chill . H. . 19517 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HCV 19517 1 'membrane protein' 19517 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19517 _Assembly.ID 1 _Assembly.Name E1TM _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 6263 _Assembly.Enzyme_commission_number . _Assembly.Details 'Transmembrane domain of the hepatitis C virus glycoprotein E1' _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 E1TM 1 $E1TM A . yes native no no . . . 19517 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E1TM _Entity.Sf_category entity _Entity.Sf_framecode E1TM _Entity.Entry_ID 19517 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E1TM _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 ; DPEREKAHWGVLAGIAYYSM VGNWAKVLIVLLLFAGVDAE REKDPHHHHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 345,D 346,P 347,E 348,R 349,E 350,K 351,A 352,H 353,W 354,G 355,V 356,L 357,A 358,G 359,I 360,A 361,Y 362,Y 363,S 364,M 365,V 366,G 367,N 368,W 369,A 370,K 371,V 372,L 373,I 374,V 375,L 376,L 377,L 378,F 379,A 380,G 381,V 382,D 383,A 384,E 385,R 386,E 387,K 388,D 389,P 390,H 391,H 392,H 393,H 394,H 395,H 396,H 397,H ; _Entity.Polymer_author_seq_details ; Residues 345-349 are an artificial extension for solubility Residues 350-383 are the E1 TM domain Residues 384-389 are an artificial extension for solubility Residues 390-397 are a his-tag ; _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment E1TM _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 2015-11-25 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 EMBL CAD53672 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 88 97.06 100.00 1.39e-13 . . . . 19517 1 2 no EMBL CAD53673 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 88 97.06 100.00 1.70e-13 . . . . 19517 1 3 no EMBL CAD53674 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 88 97.06 100.00 1.39e-13 . . . . 19517 1 4 no EMBL CAD53675 . "polyprotein, partial [Hepatitis C virus]" . . . . . 61.11 88 96.97 100.00 9.40e-13 . . . . 19517 1 5 no EMBL CAD53676 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 88 97.06 100.00 1.56e-13 . . . . 19517 1 6 no GB AAK27140 . "polyprotein, partial [Hepatitis C virus]" . . . . . 61.11 315 96.97 100.00 3.43e-12 . . . . 19517 1 7 no GB AAK27141 . "polyprotein, partial [Hepatitis C virus]" . . . . . 61.11 315 96.97 100.00 3.19e-12 . . . . 19517 1 8 no GB AAK59220 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 169 97.06 100.00 1.50e-13 . . . . 19517 1 9 no GB AAU93985 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 426 97.06 100.00 5.66e-13 . . . . 19517 1 10 no GB AAU93986 . "polyprotein, partial [Hepatitis C virus]" . . . . . 62.96 426 100.00 100.00 5.66e-13 . . . . 19517 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 1 345 ASP . 19517 1 2 346 PRO . 19517 1 3 347 GLU . 19517 1 4 348 ARG . 19517 1 5 349 GLU . 19517 1 6 350 LYS . 19517 1 7 351 ALA . 19517 1 8 352 HIS . 19517 1 9 353 TRP . 19517 1 10 354 GLY . 19517 1 11 355 VAL . 19517 1 12 356 LEU . 19517 1 13 357 ALA . 19517 1 14 358 GLY . 19517 1 15 359 ILE . 19517 1 16 360 ALA . 19517 1 17 361 TYR . 19517 1 18 362 TYR . 19517 1 19 363 SER . 19517 1 20 364 MET . 19517 1 21 365 VAL . 19517 1 22 366 GLY . 19517 1 23 367 ASN . 19517 1 24 368 TRP . 19517 1 25 369 ALA . 19517 1 26 370 LYS . 19517 1 27 371 VAL . 19517 1 28 372 LEU . 19517 1 29 373 ILE . 19517 1 30 374 VAL . 19517 1 31 375 LEU . 19517 1 32 376 LEU . 19517 1 33 377 LEU . 19517 1 34 378 PHE . 19517 1 35 379 ALA . 19517 1 36 380 GLY . 19517 1 37 381 VAL . 19517 1 38 382 ASP . 19517 1 39 383 ALA . 19517 1 40 384 GLU . 19517 1 41 385 ARG . 19517 1 42 386 GLU . 19517 1 43 387 LYS . 19517 1 44 388 ASP . 19517 1 45 389 PRO . 19517 1 46 390 HIS . 19517 1 47 391 HIS . 19517 1 48 392 HIS . 19517 1 49 393 HIS . 19517 1 50 394 HIS . 19517 1 51 395 HIS . 19517 1 52 396 HIS . 19517 1 53 397 HIS . 19517 1 54 398 HIS . 19517 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 . ASP 1 1 19517 1 . PRO 2 2 19517 1 . GLU 3 3 19517 1 . ARG 4 4 19517 1 . GLU 5 5 19517 1 . LYS 6 6 19517 1 . ALA 7 7 19517 1 . HIS 8 8 19517 1 . TRP 9 9 19517 1 . GLY 10 10 19517 1 . VAL 11 11 19517 1 . LEU 12 12 19517 1 . ALA 13 13 19517 1 . GLY 14 14 19517 1 . ILE 15 15 19517 1 . ALA 16 16 19517 1 . TYR 17 17 19517 1 . TYR 18 18 19517 1 . SER 19 19 19517 1 . MET 20 20 19517 1 . VAL 21 21 19517 1 . GLY 22 22 19517 1 . ASN 23 23 19517 1 . TRP 24 24 19517 1 . ALA 25 25 19517 1 . LYS 26 26 19517 1 . VAL 27 27 19517 1 . LEU 28 28 19517 1 . ILE 29 29 19517 1 . VAL 30 30 19517 1 . LEU 31 31 19517 1 . LEU 32 32 19517 1 . LEU 33 33 19517 1 . PHE 34 34 19517 1 . ALA 35 35 19517 1 . GLY 36 36 19517 1 . VAL 37 37 19517 1 . ASP 38 38 19517 1 . ALA 39 39 19517 1 . GLU 40 40 19517 1 . ARG 41 41 19517 1 . GLU 42 42 19517 1 . LYS 43 43 19517 1 . ASP 44 44 19517 1 . PRO 45 45 19517 1 . HIS 46 46 19517 1 . HIS 47 47 19517 1 . HIS 48 48 19517 1 . HIS 49 49 19517 1 . HIS 50 50 19517 1 . HIS 51 51 19517 1 . HIS 52 52 19517 1 . HIS 53 53 19517 1 . HIS 54 54 19517 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 19517 _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 $E1TM . 11103 virus . 'Hepatitis C virus' 'Hepatitis C virus' . . Viruses . Hepacivirus 'Hepatitis C virus' C . . . . . . . . . . . . . . . . . . . . 19517 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 19517 _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 $E1TM . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET28a . . . . . . 19517 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19517 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details sample_1 _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '93% H2O/7% 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 E1TM '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $E1TM . . . 0.3 0.6 mM 0.05 . . . 19517 1 2 H2O 'natural abundance' . . . . . . 93 . . % 1 . . . 19517 1 3 D2O '[U-99% 2H]' . . . . . . 7 . . % 1 . . . 19517 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM 1 . . . 19517 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 19517 1 6 SDS 'natural abundance' . . . . . . 300 . . mM 20 . . . 19517 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19517 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details sample_2 _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 E1TM '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $E1TM . . . 0.3 0.6 mM 0.05 . . . 19517 2 2 H2O 'natural abundance' . . . . . . 93 . . % 1 . . . 19517 2 3 D2O '[U-99% 2H]' . . . . . . 7 . . % 1 . . . 19517 2 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM 1 . . . 19517 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 19517 2 6 LPPG 'natural abundance' . . . . . . 40 . . mM 4 . . . 19517 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 19517 _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' 180 10 mM 19517 1 pH 6.7 0.1 pH 19517 1 pressure 1 . atm 19517 1 temperature 318 1 K 19517 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19517 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19517 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19517 1 collection 19517 1 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 19517 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19517 _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 DRX . 700 . . . 19517 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 19517 _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 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 4 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 5 '3D HN(CO)CACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 6 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 7 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 8 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 9 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 10 '3D HN(CO)CACB' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19517 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19517 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $TOPSPIN _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19517 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 13C,15N shifts referenced to DSS 1H shifts referenced to H2O ; 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 0.00 na indirect 0.251449530 . . . . . . . . . 19517 1 H 1 water protons . . . . ppm 4.54 internal direct 1.0 . . . . . . . . . 19517 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19517 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19517 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D HNCO' 2 $sample_2 . 19517 1 7 '3D HNCA' 2 $sample_2 . 19517 1 8 '3D HNCACB' 2 $sample_2 . 19517 1 9 '3D HN(CA)CO' 2 $sample_2 . 19517 1 10 '3D HN(CO)CACB' 2 $sample_2 . 19517 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '2H isotope effect' 'all 13C' 13 0.4 . 19517 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 7 7 ALA H H 1 7.85 0.01 . . . . . . 351 ALA H . 19517 1 2 . 1 1 7 7 ALA C C 13 179.2 0.1 . . . . . . 351 ALA C . 19517 1 3 . 1 1 7 7 ALA CA C 13 52.1 0.1 . . . . . . 351 ALA CA . 19517 1 4 . 1 1 7 7 ALA CB C 13 18.1 0.1 . . . . . . 351 ALA CB . 19517 1 5 . 1 1 7 7 ALA N N 15 123.2 0.1 . . . . . . 351 ALA N . 19517 1 6 . 1 1 8 8 HIS H H 1 7.98 0.01 . . . . . . 352 HIS H . 19517 1 7 . 1 1 8 8 HIS C C 13 176.6 0.1 . . . . . . 352 HIS C . 19517 1 8 . 1 1 8 8 HIS CA C 13 54.9 0.1 . . . . . . 352 HIS CA . 19517 1 9 . 1 1 8 8 HIS CB C 13 27.7 0.1 . . . . . . 352 HIS CB . 19517 1 10 . 1 1 8 8 HIS N N 15 116.5 0.1 . . . . . . 352 HIS N . 19517 1 11 . 1 1 9 9 TRP H H 1 7.85 0.01 . . . . . . 353 TRP H . 19517 1 12 . 1 1 9 9 TRP C C 13 177.1 0.1 . . . . . . 353 TRP C . 19517 1 13 . 1 1 9 9 TRP CA C 13 58.2 0.1 . . . . . . 353 TRP CA . 19517 1 14 . 1 1 9 9 TRP CB C 13 29 0.1 . . . . . . 353 TRP CB . 19517 1 15 . 1 1 9 9 TRP N N 15 120.4 0.1 . . . . . . 353 TRP N . 19517 1 16 . 1 1 10 10 GLY H H 1 8.34 0.01 . . . . . . 354 GLY H . 19517 1 17 . 1 1 10 10 GLY C C 13 175.5 0.1 . . . . . . 354 GLY C . 19517 1 18 . 1 1 10 10 GLY CA C 13 46 0.1 . . . . . . 354 GLY CA . 19517 1 19 . 1 1 10 10 GLY N N 15 108.6 0.1 . . . . . . 354 GLY N . 19517 1 20 . 1 1 11 11 VAL H H 1 7.74 0.01 . . . . . . 355 VAL H . 19517 1 21 . 1 1 11 11 VAL C C 13 177.1 0.1 . . . . . . 355 VAL C . 19517 1 22 . 1 1 11 11 VAL CA C 13 64.3 0.1 . . . . . . 355 VAL CA . 19517 1 23 . 1 1 11 11 VAL CB C 13 30.9 0.1 . . . . . . 355 VAL CB . 19517 1 24 . 1 1 11 11 VAL N N 15 120.4 0.1 . . . . . . 355 VAL N . 19517 1 25 . 1 1 12 12 LEU H H 1 7.78 0.01 . . . . . . 356 LEU H . 19517 1 26 . 1 1 12 12 LEU C C 13 178.4 0.1 . . . . . . 356 LEU C . 19517 1 27 . 1 1 12 12 LEU CA C 13 56.5 0.1 . . . . . . 356 LEU CA . 19517 1 28 . 1 1 12 12 LEU CB C 13 40.8 0.1 . . . . . . 356 LEU CB . 19517 1 29 . 1 1 12 12 LEU N N 15 119.6 0.1 . . . . . . 356 LEU N . 19517 1 30 . 1 1 13 13 ALA H H 1 8.05 0.01 . . . . . . 357 ALA H . 19517 1 31 . 1 1 13 13 ALA C C 13 179.4 0.1 . . . . . . 357 ALA C . 19517 1 32 . 1 1 13 13 ALA CA C 13 53.6 0.1 . . . . . . 357 ALA CA . 19517 1 33 . 1 1 13 13 ALA CB C 13 17.2 0.1 . . . . . . 357 ALA CB . 19517 1 34 . 1 1 13 13 ALA N N 15 122.1 0.1 . . . . . . 357 ALA N . 19517 1 35 . 1 1 14 14 GLY H H 1 8.11 0.01 . . . . . . 358 GLY H . 19517 1 36 . 1 1 14 14 GLY C C 13 175 0.1 . . . . . . 358 GLY C . 19517 1 37 . 1 1 14 14 GLY CA C 13 45.9 0.1 . . . . . . 358 GLY CA . 19517 1 38 . 1 1 14 14 GLY N N 15 105.8 0.1 . . . . . . 358 GLY N . 19517 1 39 . 1 1 15 15 ILE H H 1 7.93 0.01 . . . . . . 359 ILE H . 19517 1 40 . 1 1 15 15 ILE C C 13 178.3 0.1 . . . . . . 359 ILE C . 19517 1 41 . 1 1 15 15 ILE CA C 13 56.3 0.1 . . . . . . 359 ILE CA . 19517 1 42 . 1 1 15 15 ILE CB C 13 40 0.1 . . . . . . 359 ILE CB . 19517 1 43 . 1 1 15 15 ILE N N 15 121.7 0.1 . . . . . . 359 ILE N . 19517 1 44 . 1 1 16 16 ALA H H 1 7.95 0.01 . . . . . . 360 ALA H . 19517 1 45 . 1 1 16 16 ALA C C 13 178.6 0.1 . . . . . . 360 ALA C . 19517 1 46 . 1 1 16 16 ALA CA C 13 53.9 0.1 . . . . . . 360 ALA CA . 19517 1 47 . 1 1 16 16 ALA CB C 13 16.9 0.1 . . . . . . 360 ALA CB . 19517 1 48 . 1 1 16 16 ALA N N 15 121.2 0.1 . . . . . . 360 ALA N . 19517 1 49 . 1 1 17 17 TYR H H 1 7.57 0.01 . . . . . . 361 TYR H . 19517 1 50 . 1 1 17 17 TYR C C 13 176.9 0.1 . . . . . . 361 TYR C . 19517 1 51 . 1 1 17 17 TYR CA C 13 59.5 0.1 . . . . . . 361 TYR CA . 19517 1 52 . 1 1 17 17 TYR CB C 13 37.7 0.1 . . . . . . 361 TYR CB . 19517 1 53 . 1 1 17 17 TYR N N 15 115.3 0.1 . . . . . . 361 TYR N . 19517 1 54 . 1 1 18 18 TYR H H 1 7.99 0.01 . . . . . . 362 TYR H . 19517 1 55 . 1 1 18 18 TYR C C 13 176.8 0.1 . . . . . . 362 TYR C . 19517 1 56 . 1 1 18 18 TYR CA C 13 59.7 0.1 . . . . . . 362 TYR CA . 19517 1 57 . 1 1 18 18 TYR CB C 13 37.5 0.1 . . . . . . 362 TYR CB . 19517 1 58 . 1 1 18 18 TYR N N 15 119 0.1 . . . . . . 362 TYR N . 19517 1 59 . 1 1 19 19 SER H H 1 7.90 0.01 . . . . . . 363 SER H . 19517 1 60 . 1 1 19 19 SER C C 13 174.9 0.1 . . . . . . 363 SER C . 19517 1 61 . 1 1 19 19 SER CA C 13 59.6 0.1 . . . . . . 363 SER CA . 19517 1 62 . 1 1 19 19 SER CB C 13 62.8 0.1 . . . . . . 363 SER CB . 19517 1 63 . 1 1 19 19 SER N N 15 114.5 0.1 . . . . . . 363 SER N . 19517 1 64 . 1 1 20 20 MET H H 1 7.80 0.01 . . . . . . 364 MET H . 19517 1 65 . 1 1 20 20 MET C C 13 176.4 0.1 . . . . . . 364 MET C . 19517 1 66 . 1 1 20 20 MET CA C 13 56 0.1 . . . . . . 364 MET CA . 19517 1 67 . 1 1 20 20 MET CB C 13 31.9 0.1 . . . . . . 364 MET CB . 19517 1 68 . 1 1 20 20 MET N N 15 120.3 0.1 . . . . . . 364 MET N . 19517 1 69 . 1 1 21 21 VAL H H 1 7.41 0.01 . . . . . . 365 VAL H . 19517 1 70 . 1 1 21 21 VAL C C 13 176.3 0.1 . . . . . . 365 VAL C . 19517 1 71 . 1 1 21 21 VAL CA C 13 62.3 0.1 . . . . . . 365 VAL CA . 19517 1 72 . 1 1 21 21 VAL CB C 13 31.1 0.1 . . . . . . 365 VAL CB . 19517 1 73 . 1 1 21 21 VAL N N 15 116.8 0.1 . . . . . . 365 VAL N . 19517 1 74 . 1 1 22 22 GLY H H 1 7.99 0.01 . . . . . . 366 GLY H . 19517 1 75 . 1 1 22 22 GLY C C 13 174.2 0.1 . . . . . . 366 GLY C . 19517 1 76 . 1 1 22 22 GLY CA C 13 44.8 0.1 . . . . . . 366 GLY CA . 19517 1 77 . 1 1 22 22 GLY N N 15 110.4 0.1 . . . . . . 366 GLY N . 19517 1 78 . 1 1 23 23 ASN H H 1 8.14 0.01 . . . . . . 367 ASN H . 19517 1 79 . 1 1 23 23 ASN C C 13 176.3 0.1 . . . . . . 367 ASN C . 19517 1 80 . 1 1 23 23 ASN CA C 13 54.4 0.1 . . . . . . 367 ASN CA . 19517 1 81 . 1 1 23 23 ASN CB C 13 37.9 0.1 . . . . . . 367 ASN CB . 19517 1 82 . 1 1 23 23 ASN N N 15 118.6 0.1 . . . . . . 367 ASN N . 19517 1 83 . 1 1 24 24 TRP H H 1 7.98 0.01 . . . . . . 368 TRP H . 19517 1 84 . 1 1 24 24 TRP CA C 13 58.9 0.1 . . . . . . 368 TRP CA . 19517 1 85 . 1 1 24 24 TRP N N 15 120 0.1 . . . . . . 368 TRP N . 19517 1 86 . 1 1 25 25 ALA C C 13 178.8 0.1 . . . . . . 369 ALA C . 19517 1 87 . 1 1 25 25 ALA CA C 13 53.6 0.1 . . . . . . 369 ALA CA . 19517 1 88 . 1 1 25 25 ALA CB C 13 17.3 0.1 . . . . . . 369 ALA CB . 19517 1 89 . 1 1 26 26 LYS H H 1 7.87 0.01 . . . . . . 370 LYS H . 19517 1 90 . 1 1 26 26 LYS C C 13 177.6 0.1 . . . . . . 370 LYS C . 19517 1 91 . 1 1 26 26 LYS CA C 13 59.6 0.1 . . . . . . 370 LYS CA . 19517 1 92 . 1 1 26 26 LYS CB C 13 31.6 0.1 . . . . . . 370 LYS CB . 19517 1 93 . 1 1 26 26 LYS N N 15 117.5 0.1 . . . . . . 370 LYS N . 19517 1 94 . 1 1 27 27 VAL H H 1 7.46 0.01 . . . . . . 371 VAL H . 19517 1 95 . 1 1 27 27 VAL C C 13 176.9 0.1 . . . . . . 371 VAL C . 19517 1 96 . 1 1 27 27 VAL CA C 13 65.7 0.1 . . . . . . 371 VAL CA . 19517 1 97 . 1 1 27 27 VAL CB C 13 30.5 0.1 . . . . . . 371 VAL CB . 19517 1 98 . 1 1 27 27 VAL N N 15 117 0.1 . . . . . . 371 VAL N . 19517 1 99 . 1 1 28 28 LEU H H 1 7.93 0.01 . . . . . . 372 LEU H . 19517 1 100 . 1 1 28 28 LEU C C 13 177.9 0.1 . . . . . . 372 LEU C . 19517 1 101 . 1 1 28 28 LEU CA C 13 57.6 0.1 . . . . . . 372 LEU CA . 19517 1 102 . 1 1 28 28 LEU CB C 13 40.5 0.1 . . . . . . 372 LEU CB . 19517 1 103 . 1 1 28 28 LEU N N 15 119 0.1 . . . . . . 372 LEU N . 19517 1 104 . 1 1 29 29 ILE H H 1 7.98 0.01 . . . . . . 373 ILE H . 19517 1 105 . 1 1 29 29 ILE C C 13 176.8 0.1 . . . . . . 373 ILE C . 19517 1 106 . 1 1 29 29 ILE CA C 13 64.6 0.1 . . . . . . 373 ILE CA . 19517 1 107 . 1 1 29 29 ILE CB C 13 36.4 0.1 . . . . . . 373 ILE CB . 19517 1 108 . 1 1 29 29 ILE N N 15 117 0.1 . . . . . . 373 ILE N . 19517 1 109 . 1 1 30 30 VAL H H 1 7.56 0.01 . . . . . . 374 VAL H . 19517 1 110 . 1 1 30 30 VAL C C 13 177.1 0.1 . . . . . . 374 VAL C . 19517 1 111 . 1 1 30 30 VAL CA C 13 66.5 0.1 . . . . . . 374 VAL CA . 19517 1 112 . 1 1 30 30 VAL CB C 13 30 0.1 . . . . . . 374 VAL CB . 19517 1 113 . 1 1 30 30 VAL N N 15 119.1 0.1 . . . . . . 374 VAL N . 19517 1 114 . 1 1 31 31 LEU H H 1 8.14 0.01 . . . . . . 375 LEU H . 19517 1 115 . 1 1 31 31 LEU C C 13 178.8 0.1 . . . . . . 375 LEU C . 19517 1 116 . 1 1 31 31 LEU CA C 13 57.9 0.1 . . . . . . 375 LEU CA . 19517 1 117 . 1 1 31 31 LEU CB C 13 40.4 0.1 . . . . . . 375 LEU CB . 19517 1 118 . 1 1 31 31 LEU N N 15 119.4 0.1 . . . . . . 375 LEU N . 19517 1 119 . 1 1 32 32 LEU H H 1 8.23 0.01 . . . . . . 376 LEU H . 19517 1 120 . 1 1 32 32 LEU C C 13 178.4 0.1 . . . . . . 376 LEU C . 19517 1 121 . 1 1 32 32 LEU CA C 13 57 0.1 . . . . . . 376 LEU CA . 19517 1 122 . 1 1 32 32 LEU CB C 13 40.4 0.1 . . . . . . 376 LEU CB . 19517 1 123 . 1 1 32 32 LEU N N 15 119.7 0.1 . . . . . . 376 LEU N . 19517 1 124 . 1 1 33 33 LEU H H 1 8.31 0.01 . . . . . . 377 LEU H . 19517 1 125 . 1 1 33 33 LEU C C 13 178.9 0.1 . . . . . . 377 LEU C . 19517 1 126 . 1 1 33 33 LEU CA C 13 57.5 0.1 . . . . . . 377 LEU CA . 19517 1 127 . 1 1 33 33 LEU CB C 13 40.6 0.1 . . . . . . 377 LEU CB . 19517 1 128 . 1 1 33 33 LEU N N 15 118.6 0.1 . . . . . . 377 LEU N . 19517 1 129 . 1 1 34 34 PHE H H 1 8.46 0.01 . . . . . . 378 PHE H . 19517 1 130 . 1 1 34 34 PHE C C 13 177.6 0.1 . . . . . . 378 PHE C . 19517 1 131 . 1 1 34 34 PHE CA C 13 60.4 0.1 . . . . . . 378 PHE CA . 19517 1 132 . 1 1 34 34 PHE CB C 13 37.7 0.1 . . . . . . 378 PHE CB . 19517 1 133 . 1 1 34 34 PHE N N 15 118.6 0.1 . . . . . . 378 PHE N . 19517 1 134 . 1 1 35 35 ALA H H 1 8.65 0.01 . . . . . . 379 ALA H . 19517 1 135 . 1 1 35 35 ALA CA C 13 54.4 0.1 . . . . . . 379 ALA CA . 19517 1 136 . 1 1 35 35 ALA N N 15 122 0.1 . . . . . . 379 ALA N . 19517 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19517 _Assigned_chem_shift_list.ID 2 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D HNCO' 1 $sample_1 . 19517 2 2 '3D HNCA' 1 $sample_1 . 19517 2 3 '3D HNCACB' 1 $sample_1 . 19517 2 4 '3D HN(CA)CO' 1 $sample_1 . 19517 2 5 '3D HN(CO)CACB' 1 $sample_1 . 19517 2 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID '2H isotope effect' 'all 13C' 13 0.4 . 19517 2 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 7 7 ALA H H 1 8.00 0.01 . . . . . . 351 ALA H . 19517 2 2 . 1 1 7 7 ALA C C 13 177.6 0.1 . . . . . . 351 ALA CO . 19517 2 3 . 1 1 7 7 ALA CA C 13 51.8 0.1 . . . . . . 351 ALA CA . 19517 2 4 . 1 1 7 7 ALA CB C 13 18.0 0.1 . . . . . . 351 ALA CB . 19517 2 5 . 1 1 7 7 ALA N N 15 124.6 0.1 . . . . . . 351 ALA N . 19517 2 6 . 1 1 8 8 HIS H H 1 8.16 0.01 . . . . . . 352 HIS H . 19517 2 7 . 1 1 8 8 HIS C C 13 178.2 0.1 . . . . . . 352 HIS CO . 19517 2 8 . 1 1 8 8 HIS CA C 13 55.2 0.1 . . . . . . 352 HIS CA . 19517 2 9 . 1 1 8 8 HIS CB C 13 28.3 0.1 . . . . . . 352 HIS CB . 19517 2 10 . 1 1 8 8 HIS N N 15 118.5 0.1 . . . . . . 352 HIS N . 19517 2 11 . 1 1 9 9 TRP H H 1 7.91 0.01 . . . . . . 353 TRP H . 19517 2 12 . 1 1 9 9 TRP C C 13 177.1 0.1 . . . . . . 353 TRP CO . 19517 2 13 . 1 1 9 9 TRP CA C 13 57.8 0.1 . . . . . . 353 TRP CA . 19517 2 14 . 1 1 9 9 TRP CB C 13 28.7 0.1 . . . . . . 353 TRP CB . 19517 2 15 . 1 1 9 9 TRP N N 15 121 0.1 . . . . . . 353 TRP N . 19517 2 16 . 1 1 10 10 GLY H H 1 8.25 0.01 . . . . . . 354 GLY H . 19517 2 17 . 1 1 10 10 GLY C C 13 176 0.1 . . . . . . 354 GLY CO . 19517 2 18 . 1 1 10 10 GLY CA C 13 46.0 0.1 . . . . . . 354 GLY CA . 19517 2 19 . 1 1 10 10 GLY N N 15 108.6 0.1 . . . . . . 354 GLY N . 19517 2 20 . 1 1 11 11 VAL H H 1 7.63 0.01 . . . . . . 355 VAL H . 19517 2 21 . 1 1 11 11 VAL C C 13 177.5 0.1 . . . . . . 355 VAL CO . 19517 2 22 . 1 1 11 11 VAL CA C 13 63.9 0.1 . . . . . . 355 VAL CA . 19517 2 23 . 1 1 11 11 VAL CB C 13 30.6 0.1 . . . . . . 355 VAL CB . 19517 2 24 . 1 1 11 11 VAL N N 15 120.8 0.1 . . . . . . 355 VAL N . 19517 2 25 . 1 1 12 12 LEU H H 1 8.23 0.01 . . . . . . 356 LEU H . 19517 2 26 . 1 1 12 12 LEU C C 13 178.5 0.1 . . . . . . 356 LEU CO . 19517 2 27 . 1 1 12 12 LEU CA C 13 57.4 0.1 . . . . . . 356 LEU CA . 19517 2 28 . 1 1 12 12 LEU N N 15 119.9 0.1 . . . . . . 356 LEU N . 19517 2 29 . 1 1 13 13 ALA H H 1 7.92 0.01 . . . . . . 357 ALA H . 19517 2 30 . 1 1 13 13 ALA C C 13 179.4 0.1 . . . . . . 357 ALA CO . 19517 2 31 . 1 1 13 13 ALA CA C 13 52.4 0.1 . . . . . . 357 ALA CA . 19517 2 32 . 1 1 13 13 ALA CB C 13 17.1 0.1 . . . . . . 357 ALA CB . 19517 2 33 . 1 1 13 13 ALA N N 15 121 0.1 . . . . . . 357 ALA N . 19517 2 34 . 1 1 14 14 GLY H H 1 7.90 0.01 . . . . . . 358 GLY H . 19517 2 35 . 1 1 14 14 GLY C C 13 176 0.1 . . . . . . 358 GLY CO . 19517 2 36 . 1 1 14 14 GLY CA C 13 45.9 0.1 . . . . . . 358 GLY CA . 19517 2 37 . 1 1 14 14 GLY N N 15 105.1 0.1 . . . . . . 358 GLY N . 19517 2 38 . 1 1 15 15 ILE H H 1 7.72 0.01 . . . . . . 359 ILE H . 19517 2 39 . 1 1 15 15 ILE C C 13 177.6 0.1 . . . . . . 359 ILE CO . 19517 2 40 . 1 1 15 15 ILE CA C 13 56.0 0.1 . . . . . . 359 ILE CA . 19517 2 41 . 1 1 15 15 ILE CB C 13 37.9 0.1 . . . . . . 359 ILE CB . 19517 2 42 . 1 1 15 15 ILE N N 15 121.3 0.1 . . . . . . 359 ILE N . 19517 2 43 . 1 1 16 16 ALA C C 13 178.7 0.1 . . . . . . 360 ALA CO . 19517 2 44 . 1 1 16 16 ALA CA C 13 53.7 0.1 . . . . . . 360 ALA CA . 19517 2 45 . 1 1 16 16 ALA CB C 13 17.1 0.1 . . . . . . 360 ALA CB . 19517 2 46 . 1 1 17 17 TYR H H 1 7.82 0.01 . . . . . . 361 TYR H . 19517 2 47 . 1 1 17 17 TYR C C 13 177.1 0.1 . . . . . . 361 TYR CO . 19517 2 48 . 1 1 17 17 TYR CA C 13 59.8 0.1 . . . . . . 361 TYR CA . 19517 2 49 . 1 1 17 17 TYR CB C 13 36.5 0.1 . . . . . . 361 TYR CB . 19517 2 50 . 1 1 17 17 TYR N N 15 117.4 0.1 . . . . . . 361 TYR N . 19517 2 51 . 1 1 18 18 TYR H H 1 7.97 0.01 . . . . . . 362 TYR H . 19517 2 52 . 1 1 18 18 TYR C C 13 177.6 0.1 . . . . . . 362 TYR CO . 19517 2 53 . 1 1 18 18 TYR CA C 13 60.1 0.1 . . . . . . 362 TYR CA . 19517 2 54 . 1 1 18 18 TYR CB C 13 36.8 0.1 . . . . . . 362 TYR CB . 19517 2 55 . 1 1 18 18 TYR N N 15 115.2 0.1 . . . . . . 362 TYR N . 19517 2 56 . 1 1 19 19 SER H H 1 7.82 0.01 . . . . . . 363 SER H . 19517 2 57 . 1 1 19 19 SER C C 13 175.7 0.1 . . . . . . 363 SER CO . 19517 2 58 . 1 1 19 19 SER CA C 13 60.6 0.1 . . . . . . 363 SER CA . 19517 2 59 . 1 1 19 19 SER CB C 13 62.3 0.1 . . . . . . 363 SER CB . 19517 2 60 . 1 1 19 19 SER N N 15 115.2 0.1 . . . . . . 363 SER N . 19517 2 61 . 1 1 20 20 MET H H 1 7.69 0.01 . . . . . . 364 MET H . 19517 2 62 . 1 1 20 20 MET C C 13 177.3 0.1 . . . . . . 364 MET CO . 19517 2 63 . 1 1 20 20 MET CA C 13 57.1 0.1 . . . . . . 364 MET CA . 19517 2 64 . 1 1 20 20 MET CB C 13 31.3 0.1 . . . . . . 364 MET CB . 19517 2 65 . 1 1 20 20 MET N N 15 120.6 0.1 . . . . . . 364 MET N . 19517 2 66 . 1 1 21 21 VAL H H 1 7.66 0.01 . . . . . . 365 VAL H . 19517 2 67 . 1 1 21 21 VAL C C 13 177.4 0.1 . . . . . . 365 VAL CO . 19517 2 68 . 1 1 21 21 VAL CA C 13 64.4 0.1 . . . . . . 365 VAL CA . 19517 2 69 . 1 1 21 21 VAL CB C 13 30.2 0.1 . . . . . . 365 VAL CB . 19517 2 70 . 1 1 21 21 VAL N N 15 117.4 0.1 . . . . . . 365 VAL N . 19517 2 71 . 1 1 22 22 GLY H H 1 7.88 0.01 . . . . . . 366 GLY H . 19517 2 72 . 1 1 22 22 GLY C C 13 175 0.1 . . . . . . 366 GLY CO . 19517 2 73 . 1 1 22 22 GLY CA C 13 45.7 0.1 . . . . . . 366 GLY CA . 19517 2 74 . 1 1 22 22 GLY N N 15 107.6 0.1 . . . . . . 366 GLY N . 19517 2 75 . 1 1 23 23 ASN H H 1 7.71 0.01 . . . . . . 367 ASN H . 19517 2 76 . 1 1 23 23 ASN C C 13 176.8 0.1 . . . . . . 367 ASN CO . 19517 2 77 . 1 1 23 23 ASN CA C 13 54.3 0.1 . . . . . . 367 ASN CA . 19517 2 78 . 1 1 23 23 ASN CB C 13 38.2 0.1 . . . . . . 367 ASN CB . 19517 2 79 . 1 1 23 23 ASN N N 15 118.3 0.1 . . . . . . 367 ASN N . 19517 2 80 . 1 1 24 24 TRP H H 1 7.77 0.01 . . . . . . 368 TRP H . 19517 2 81 . 1 1 24 24 TRP C C 13 177.2 0.1 . . . . . . 368 TRP CO . 19517 2 82 . 1 1 24 24 TRP CA C 13 58.8 0.1 . . . . . . 368 TRP CA . 19517 2 83 . 1 1 24 24 TRP CB C 13 28.3 0.1 . . . . . . 368 TRP CB . 19517 2 84 . 1 1 24 24 TRP N N 15 121.3 0.1 . . . . . . 368 TRP N . 19517 2 85 . 1 1 25 25 ALA H H 1 7.99 0.01 . . . . . . 369 ALA H . 19517 2 86 . 1 1 25 25 ALA C C 13 178.9 0.1 . . . . . . 369 ALA CO . 19517 2 87 . 1 1 25 25 ALA CA C 13 54.5 0.1 . . . . . . 369 ALA CA . 19517 2 88 . 1 1 25 25 ALA CB C 13 16.8 0.1 . . . . . . 369 ALA CB . 19517 2 89 . 1 1 25 25 ALA N N 15 121.2 0.1 . . . . . . 369 ALA N . 19517 2 90 . 1 1 26 26 LYS H H 1 7.47 0.01 . . . . . . 370 LYS H . 19517 2 91 . 1 1 26 26 LYS C C 13 178.1 0.1 . . . . . . 370 LYS CO . 19517 2 92 . 1 1 26 26 LYS CA C 13 58.6 0.1 . . . . . . 370 LYS CA . 19517 2 93 . 1 1 26 26 LYS CB C 13 31.1 0.1 . . . . . . 370 LYS CB . 19517 2 94 . 1 1 26 26 LYS N N 15 116.3 0.1 . . . . . . 370 LYS N . 19517 2 95 . 1 1 27 27 VAL H H 1 7.46 0.01 . . . . . . 371 VAL H . 19517 2 96 . 1 1 27 27 VAL C C 13 177.4 0.1 . . . . . . 371 VAL CO . 19517 2 97 . 1 1 27 27 VAL CA C 13 65.1 0.1 . . . . . . 371 VAL CA . 19517 2 98 . 1 1 27 27 VAL CB C 13 30.4 0.1 . . . . . . 371 VAL CB . 19517 2 99 . 1 1 27 27 VAL N N 15 118 0.1 . . . . . . 371 VAL N . 19517 2 100 . 1 1 28 28 LEU H H 1 7.69 0.01 . . . . . . 372 LEU H . 19517 2 101 . 1 1 28 28 LEU C C 13 178.1 0.1 . . . . . . 372 LEU CO . 19517 2 102 . 1 1 28 28 LEU CA C 13 57.2 0.1 . . . . . . 372 LEU CA . 19517 2 103 . 1 1 28 28 LEU CB C 13 40.2 0.1 . . . . . . 372 LEU CB . 19517 2 104 . 1 1 28 28 LEU N N 15 119.1 0.1 . . . . . . 372 LEU N . 19517 2 105 . 1 1 29 29 ILE H H 1 7.71 0.01 . . . . . . 373 ILE H . 19517 2 106 . 1 1 29 29 ILE C C 13 177.6 0.1 . . . . . . 373 ILE CO . 19517 2 107 . 1 1 29 29 ILE CA C 13 63.8 0.1 . . . . . . 373 ILE CA . 19517 2 108 . 1 1 29 29 ILE CB C 13 36.0 0.1 . . . . . . 373 ILE CB . 19517 2 109 . 1 1 29 29 ILE N N 15 117.6 0.1 . . . . . . 373 ILE N . 19517 2 110 . 1 1 30 30 VAL H H 1 7.52 0.01 . . . . . . 374 VAL H . 19517 2 111 . 1 1 30 30 VAL C C 13 177.9 0.1 . . . . . . 374 VAL CO . 19517 2 112 . 1 1 30 30 VAL CA C 13 65.7 0.1 . . . . . . 374 VAL CA . 19517 2 113 . 1 1 30 30 VAL CB C 13 29.9 0.1 . . . . . . 374 VAL CB . 19517 2 114 . 1 1 30 30 VAL N N 15 119.5 0.1 . . . . . . 374 VAL N . 19517 2 115 . 1 1 31 31 LEU H H 1 7.83 0.01 . . . . . . 375 LEU H . 19517 2 116 . 1 1 31 31 LEU C C 13 176.8 0.1 . . . . . . 375 LEU CO . 19517 2 117 . 1 1 31 31 LEU CA C 13 57.3 0.1 . . . . . . 375 LEU CA . 19517 2 118 . 1 1 31 31 LEU N N 15 119.8 0.1 . . . . . . 375 LEU N . 19517 2 119 . 1 1 32 32 LEU H H 1 7.93 0.01 . . . . . . 376 LEU H . 19517 2 120 . 1 1 32 32 LEU CA C 13 55.8 0.1 . . . . . . 376 LEU CA . 19517 2 121 . 1 1 32 32 LEU CB C 13 37.4 0.1 . . . . . . 376 LEU CB . 19517 2 122 . 1 1 32 32 LEU N N 15 118.9 0.1 . . . . . . 376 LEU N . 19517 2 123 . 1 1 33 33 LEU H H 1 7.93 0.01 . . . . . . 377 LEU H . 19517 2 124 . 1 1 33 33 LEU C C 13 179.5 0.1 . . . . . . 377 LEU CO . 19517 2 125 . 1 1 33 33 LEU CA C 13 56.4 0.1 . . . . . . 377 LEU CA . 19517 2 126 . 1 1 33 33 LEU CB C 13 40.5 0.1 . . . . . . 377 LEU CB . 19517 2 127 . 1 1 33 33 LEU N N 15 118.9 0.1 . . . . . . 377 LEU N . 19517 2 128 . 1 1 34 34 PHE H H 1 7.96 0.01 . . . . . . 378 PHE H . 19517 2 129 . 1 1 34 34 PHE CA C 13 58.6 0.1 . . . . . . 378 PHE CA . 19517 2 130 . 1 1 34 34 PHE N N 15 118.9 0.1 . . . . . . 378 PHE N . 19517 2 131 . 1 1 35 35 ALA H H 1 7.85 0.01 . . . . . . 379 ALA H . 19517 2 132 . 1 1 35 35 ALA C C 13 177.7 0.1 . . . . . . 379 ALA CO . 19517 2 133 . 1 1 35 35 ALA CA C 13 52.4 0.1 . . . . . . 379 ALA CA . 19517 2 134 . 1 1 35 35 ALA CB C 13 18.0 0.1 . . . . . . 379 ALA CB . 19517 2 135 . 1 1 35 35 ALA N N 15 121.2 0.1 . . . . . . 379 ALA N . 19517 2 136 . 1 1 36 36 GLY H H 1 7.81 0.01 . . . . . . 380 GLY H . 19517 2 137 . 1 1 36 36 GLY C C 13 174.5 0.1 . . . . . . 380 GLY CO . 19517 2 138 . 1 1 36 36 GLY CA C 13 44.9 0.1 . . . . . . 380 GLY CA . 19517 2 139 . 1 1 36 36 GLY N N 15 106.2 0.1 . . . . . . 380 GLY N . 19517 2 140 . 1 1 37 37 VAL H H 1 7.71 0.01 . . . . . . 381 VAL H . 19517 2 141 . 1 1 37 37 VAL C C 13 176.2 0.1 . . . . . . 381 VAL CO . 19517 2 142 . 1 1 37 37 VAL CA C 13 62.0 0.1 . . . . . . 381 VAL CA . 19517 2 143 . 1 1 37 37 VAL CB C 13 33.0 0.1 . . . . . . 381 VAL CB . 19517 2 144 . 1 1 37 37 VAL N N 15 119.7 0.1 . . . . . . 381 VAL N . 19517 2 145 . 1 1 38 38 ASP H H 1 8.44 0.01 . . . . . . 382 ASP H . 19517 2 146 . 1 1 38 38 ASP C C 13 176.1 0.1 . . . . . . 382 ASP CO . 19517 2 147 . 1 1 38 38 ASP CA C 13 53.5 0.1 . . . . . . 382 ASP CA . 19517 2 148 . 1 1 38 38 ASP CB C 13 40.1 0.1 . . . . . . 382 ASP CB . 19517 2 149 . 1 1 38 38 ASP N N 15 122.8 0.1 . . . . . . 382 ASP N . 19517 2 150 . 1 1 39 39 ALA H H 1 7.99 0.01 . . . . . . 383 ALA H . 19517 2 151 . 1 1 39 39 ALA C C 13 178 0.1 . . . . . . 383 ALA CO . 19517 2 152 . 1 1 39 39 ALA CA C 13 52.6 0.1 . . . . . . 383 ALA CA . 19517 2 153 . 1 1 39 39 ALA CB C 13 18.1 0.1 . . . . . . 383 ALA CB . 19517 2 154 . 1 1 39 39 ALA N N 15 125.2 0.1 . . . . . . 383 ALA N . 19517 2 155 . 1 1 40 40 GLU H H 1 8.08 0.01 . . . . . . 384 GLU H . 19517 2 156 . 1 1 40 40 GLU CA C 13 56.0 0.1 . . . . . . 384 GLU CA . 19517 2 157 . 1 1 40 40 GLU N N 15 118.3 0.1 . . . . . . 384 GLU N . 19517 2 stop_ save_