data_4095 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4095 _Entry.Title ; From Genetic to Structural Characterization of a New Class of RNA-Binding Domain Within the SacY/BglG family of Antiterminator ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-01-16 _Entry.Accession_date 1998-01-16 _Entry.Last_release_date 1998-09-04 _Entry.Original_release_date 1998-09-04 _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 ; The data reported here represents the sacB mRNA binding domain (residues 1-55) of intact SacY. In this study, we have biologicaly demonstrated that the folded N-terminal fragment of SacY (SacY(1-55))is dimeric. However, only 55 spin systems are observed, indicating that the dimer is symmetrical. ; _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 Xavier Manival . . . 4095 2 Yinshan Yang . . . 4095 3 Marie-paule Strub . . . 4095 4 Michel Kochoyan . . . 4095 5 Michel Steinmetz . . . 4095 6 Stephane Aymerich . . . 4095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 53 4095 '1H chemical shifts' 423 4095 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 . . 1998-09-04 1998-01-16 original author . 4095 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4095 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97449147 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Manival, X., Yang, Y., Strub, M-P., Kochoyan, M., Steinmetz, M., and Aymerich, S., "From Genetic to Structural Characterization of a New Class of RNA-Binding Domain Within the SacY/BglG family of Antiterminator," EMBO J. 16, 5019-5029 (1997). ; _Citation.Title ; From Genetic to Structural Characterization of a New Class of RNA-Binding Domain Within the SacY/BglG family of Antiterminator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue . _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 5019 _Citation.Page_last 5029 _Citation.Year 1997 _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 Xavier Manival . . . 4095 1 2 Yinshan Yang . . . 4095 1 3 Marie-paule Strub . . . 4095 1 4 Michel Kochoyan . . . 4095 1 5 Michel Steinmetz . . . 4095 1 6 Stephane Aymerich . . . 4095 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antitermination 4095 1 domain 4095 1 NMR 4095 1 protein 4095 1 'protein structure' 4095 1 RNA-binding 4095 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SacY(1-55) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SacY(1-55) _Assembly.Entry_ID 4095 _Assembly.ID 1 _Assembly.Name SacY(1-55) _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4095 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 'Chain A' 1 $SacY(1-55) . . . native . . . . . 4095 1 2 'Chain B' 1 $SacY(1-55) . . . native . . . . . 4095 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 1AUU . 'A Chain A, Solution Structure Of The Rna-Binding Domain Of The Antiterminator Protein Sacy, Nmr, 10 Structures' . . . . 4095 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SacY(1-55) abbreviation 4095 1 SacY(1-55) system 4095 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA binding domain' 4095 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SacY(1-55) _Entity.Sf_category entity _Entity.Sf_framecode SacY(1-55) _Entity.Entry_ID 4095 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'sacB mRNA binding domain' _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 ; GSMKIKRILNHNAIVVKDQN EEKILLGAGIAFNKKKNDIV DPSKIEKTFIRKDTPDY ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12992 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The SacY(1-55) polypeptide is folded as a symmetrical dimer.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4096 . "sacB mRNA binding domain" . . . . . 100.00 57 100.00 100.00 5.05e-31 . . . . 4095 1 2 no PDB 1AUU . "Solution Structure Of The Rna-Binding Domain Of The Antiterminator Protein Sacy, Nmr, 10 Structures" . . . . . 94.74 55 100.00 100.00 3.69e-28 . . . . 4095 1 3 no DBJ BAI87513 . "transcriptional antiterminator [Bacillus subtilis subsp. natto BEST195]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 4 no DBJ BAM55925 . "transcriptional antiterminator [Bacillus subtilis BEST7613]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 5 no DBJ BAM59937 . "transcriptional antiterminator [Bacillus subtilis BEST7003]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 6 no DBJ GAK81163 . "transcriptional antiterminator [Bacillus subtilis Miyagi-4]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 7 no EMBL CAA36720 . "sacY gene product [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 8 no EMBL CAA51569 . "ipa-13r sacY [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 9 no EMBL CAB15868 . "transcriptional antiterminator [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 10 no EMBL CCU57104 . "Beta-glucoside bgl operon antiterminator, BglG family [Bacillus subtilis E1]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 11 no EMBL CEI59651 . "levansucrase and sucrase synthesis operon antiterminator [Bacillus subtilis]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 12 no GB AAA75336 . "regulatory protein [Bacillus subtilis]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 13 no GB AEP92902 . "levansucrase and sucrase synthesis operon antiterminator [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 14 no GB AFQ59694 . "Transcriptional antiterminator [Bacillus subtilis QB928]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 15 no GB AGA22707 . "Levansucrase and sucrase synthesis operon antiterminator [Bacillus subtilis subsp. subtilis str. BSP1]" . . . . . 96.49 280 98.18 98.18 1.23e-26 . . . . 4095 1 16 no GB AGE65457 . "transcriptional antiterminator [Bacillus subtilis XF-1]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 17 no REF NP_391721 . "levansucrase and sucrase synthesis operon antiterminator [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 18 no REF WP_003227349 . "MULTISPECIES: levansucrase and sucrase synthesis operon antiterminator [Bacillus]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 19 no REF WP_003244589 . "MULTISPECIES: levansucrase and sucrase synthesis operon antiterminator [Bacillus]" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 20 no REF WP_014478367 . "levansucrase [Bacillus subtilis]" . . . . . 96.49 280 100.00 100.00 8.83e-28 . . . . 4095 1 21 no REF WP_015250925 . "Levansucrase and sucrase synthesis operon antiterminator [Bacillus subtilis]" . . . . . 96.49 280 98.18 98.18 1.23e-26 . . . . 4095 1 22 no SP P15401 . "RecName: Full=Levansucrase and sucrase synthesis operon antiterminator" . . . . . 96.49 280 100.00 100.00 8.93e-28 . . . . 4095 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'sacB mRNA binding domain' common 4095 1 SacY(1-55) abbreviation 4095 1 SacY(1-55) variant 4095 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 . GLY . 4095 1 2 . SER . 4095 1 3 . MET . 4095 1 4 . LYS . 4095 1 5 . ILE . 4095 1 6 . LYS . 4095 1 7 . ARG . 4095 1 8 . ILE . 4095 1 9 . LEU . 4095 1 10 . ASN . 4095 1 11 . HIS . 4095 1 12 . ASN . 4095 1 13 . ALA . 4095 1 14 . ILE . 4095 1 15 . VAL . 4095 1 16 . VAL . 4095 1 17 . LYS . 4095 1 18 . ASP . 4095 1 19 . GLN . 4095 1 20 . ASN . 4095 1 21 . GLU . 4095 1 22 . GLU . 4095 1 23 . LYS . 4095 1 24 . ILE . 4095 1 25 . LEU . 4095 1 26 . LEU . 4095 1 27 . GLY . 4095 1 28 . ALA . 4095 1 29 . GLY . 4095 1 30 . ILE . 4095 1 31 . ALA . 4095 1 32 . PHE . 4095 1 33 . ASN . 4095 1 34 . LYS . 4095 1 35 . LYS . 4095 1 36 . LYS . 4095 1 37 . ASN . 4095 1 38 . ASP . 4095 1 39 . ILE . 4095 1 40 . VAL . 4095 1 41 . ASP . 4095 1 42 . PRO . 4095 1 43 . SER . 4095 1 44 . LYS . 4095 1 45 . ILE . 4095 1 46 . GLU . 4095 1 47 . LYS . 4095 1 48 . THR . 4095 1 49 . PHE . 4095 1 50 . ILE . 4095 1 51 . ARG . 4095 1 52 . LYS . 4095 1 53 . ASP . 4095 1 54 . THR . 4095 1 55 . PRO . 4095 1 56 . ASP . 4095 1 57 . TYR . 4095 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4095 1 . SER 2 2 4095 1 . MET 3 3 4095 1 . LYS 4 4 4095 1 . ILE 5 5 4095 1 . LYS 6 6 4095 1 . ARG 7 7 4095 1 . ILE 8 8 4095 1 . LEU 9 9 4095 1 . ASN 10 10 4095 1 . HIS 11 11 4095 1 . ASN 12 12 4095 1 . ALA 13 13 4095 1 . ILE 14 14 4095 1 . VAL 15 15 4095 1 . VAL 16 16 4095 1 . LYS 17 17 4095 1 . ASP 18 18 4095 1 . GLN 19 19 4095 1 . ASN 20 20 4095 1 . GLU 21 21 4095 1 . GLU 22 22 4095 1 . LYS 23 23 4095 1 . ILE 24 24 4095 1 . LEU 25 25 4095 1 . LEU 26 26 4095 1 . GLY 27 27 4095 1 . ALA 28 28 4095 1 . GLY 29 29 4095 1 . ILE 30 30 4095 1 . ALA 31 31 4095 1 . PHE 32 32 4095 1 . ASN 33 33 4095 1 . LYS 34 34 4095 1 . LYS 35 35 4095 1 . LYS 36 36 4095 1 . ASN 37 37 4095 1 . ASP 38 38 4095 1 . ILE 39 39 4095 1 . VAL 40 40 4095 1 . ASP 41 41 4095 1 . PRO 42 42 4095 1 . SER 43 43 4095 1 . LYS 44 44 4095 1 . ILE 45 45 4095 1 . GLU 46 46 4095 1 . LYS 47 47 4095 1 . THR 48 48 4095 1 . PHE 49 49 4095 1 . ILE 50 50 4095 1 . ARG 51 51 4095 1 . LYS 52 52 4095 1 . ASP 53 53 4095 1 . THR 54 54 4095 1 . PRO 55 55 4095 1 . ASP 56 56 4095 1 . TYR 57 57 4095 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 4095 _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 $SacY(1-55) . 1423 organism . 'Bacillus subtilis' . . . Bacteria . Bacillus subtilis SA500 . . . . . . . . . . . . . . . . . . . . 4095 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 4095 _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 $SacY(1-55) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pGEX-2T . . . native . . 4095 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4095 _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 'sacB mRNA binding domain' [U-15N] . . 1 $SacY(1-55) . . 3 . . mM . . . . 4095 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4095 _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' 300 . mM 4095 1 pH 5.2 . n/a 4095 1 temperature 301 . K 4095 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_one _NMR_spectrometer.Entry_ID 4095 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _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 4095 _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_one . . . 600 . . . 4095 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 4095 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions . . . 1 $spectrometer_one . . . . . . . . . . . . . . . . 4095 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID 4095 _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 H20 protons . . . . ppm 4.84 internal indirect . . . . 1 $entry_citation . . 1 $entry_citation 4095 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_chemical_shift_assignment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment _Assigned_chem_shift_list.Entry_ID 4095 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 ; The chemical shifts recorded in this save frame are from amino acid residues where only a single set of shifts were observed. ; _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 $sample_one . 4095 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET H H 1 8.86 . . 1 . . . . . . . . 4095 1 2 . 1 1 3 3 MET HA H 1 4.66 . . 1 . . . . . . . . 4095 1 3 . 1 1 3 3 MET HB2 H 1 1.94 . . 2 . . . . . . . . 4095 1 4 . 1 1 3 3 MET HB3 H 1 1.67 . . 2 . . . . . . . . 4095 1 5 . 1 1 3 3 MET HG2 H 1 2.54 . . 2 . . . . . . . . 4095 1 6 . 1 1 3 3 MET HG3 H 1 2.33 . . 2 . . . . . . . . 4095 1 7 . 1 1 3 3 MET HE1 H 1 2 . . 1 . . . . . . . . 4095 1 8 . 1 1 3 3 MET HE2 H 1 2 . . 1 . . . . . . . . 4095 1 9 . 1 1 3 3 MET HE3 H 1 2 . . 1 . . . . . . . . 4095 1 10 . 1 1 3 3 MET N N 15 122.6 . . 1 . . . . . . . . 4095 1 11 . 1 1 4 4 LYS H H 1 8.22 . . 1 . . . . . . . . 4095 1 12 . 1 1 4 4 LYS HA H 1 4.98 . . 1 . . . . . . . . 4095 1 13 . 1 1 4 4 LYS HB2 H 1 1.59 . . 2 . . . . . . . . 4095 1 14 . 1 1 4 4 LYS HB3 H 1 1.50 . . 2 . . . . . . . . 4095 1 15 . 1 1 4 4 LYS HG2 H 1 1.21 . . 2 . . . . . . . . 4095 1 16 . 1 1 4 4 LYS HG3 H 1 1.21 . . 2 . . . . . . . . 4095 1 17 . 1 1 4 4 LYS HD2 H 1 1.33 . . 2 . . . . . . . . 4095 1 18 . 1 1 4 4 LYS HD3 H 1 1.33 . . 2 . . . . . . . . 4095 1 19 . 1 1 4 4 LYS HE2 H 1 2.93 . . 2 . . . . . . . . 4095 1 20 . 1 1 4 4 LYS HE3 H 1 2.93 . . 2 . . . . . . . . 4095 1 21 . 1 1 4 4 LYS N N 15 120.14 . . 1 . . . . . . . . 4095 1 22 . 1 1 5 5 ILE H H 1 8.87 . . 1 . . . . . . . . 4095 1 23 . 1 1 5 5 ILE HA H 1 3.54 . . 1 . . . . . . . . 4095 1 24 . 1 1 5 5 ILE HB H 1 1.82 . . 1 . . . . . . . . 4095 1 25 . 1 1 5 5 ILE HG12 H 1 1.75 . . 2 . . . . . . . . 4095 1 26 . 1 1 5 5 ILE HG13 H 1 1.75 . . 2 . . . . . . . . 4095 1 27 . 1 1 5 5 ILE HG21 H 1 0.71 . . 2 . . . . . . . . 4095 1 28 . 1 1 5 5 ILE HG22 H 1 0.71 . . 2 . . . . . . . . 4095 1 29 . 1 1 5 5 ILE HG23 H 1 0.71 . . 2 . . . . . . . . 4095 1 30 . 1 1 5 5 ILE HD11 H 1 0.59 . . 2 . . . . . . . . 4095 1 31 . 1 1 5 5 ILE HD12 H 1 0.59 . . 2 . . . . . . . . 4095 1 32 . 1 1 5 5 ILE HD13 H 1 0.59 . . 2 . . . . . . . . 4095 1 33 . 1 1 5 5 ILE N N 15 120.72 . . 1 . . . . . . . . 4095 1 34 . 1 1 6 6 LYS H H 1 9.39 . . 1 . . . . . . . . 4095 1 35 . 1 1 6 6 LYS HA H 1 4.53 . . 1 . . . . . . . . 4095 1 36 . 1 1 6 6 LYS HB2 H 1 1.70 . . 2 . . . . . . . . 4095 1 37 . 1 1 6 6 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4095 1 38 . 1 1 6 6 LYS HG2 H 1 1.32 . . 2 . . . . . . . . 4095 1 39 . 1 1 6 6 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 4095 1 40 . 1 1 6 6 LYS HD2 H 1 1.47 . . 2 . . . . . . . . 4095 1 41 . 1 1 6 6 LYS HD3 H 1 1.47 . . 2 . . . . . . . . 4095 1 42 . 1 1 6 6 LYS HE2 H 1 2.95 . . 2 . . . . . . . . 4095 1 43 . 1 1 6 6 LYS HE3 H 1 2.95 . . 2 . . . . . . . . 4095 1 44 . 1 1 6 6 LYS N N 15 129.76 . . 1 . . . . . . . . 4095 1 45 . 1 1 7 7 ARG H H 1 7.69 . . 1 . . . . . . . . 4095 1 46 . 1 1 7 7 ARG HA H 1 4.47 . . 1 . . . . . . . . 4095 1 47 . 1 1 7 7 ARG HB2 H 1 1.71 . . 2 . . . . . . . . 4095 1 48 . 1 1 7 7 ARG HB3 H 1 1.71 . . 2 . . . . . . . . 4095 1 49 . 1 1 7 7 ARG HG2 H 1 1.50 . . 2 . . . . . . . . 4095 1 50 . 1 1 7 7 ARG HG3 H 1 1.27 . . 2 . . . . . . . . 4095 1 51 . 1 1 7 7 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 4095 1 52 . 1 1 7 7 ARG HD3 H 1 3.14 . . 2 . . . . . . . . 4095 1 53 . 1 1 7 7 ARG HE H 1 7.34 . . 2 . . . . . . . . 4095 1 54 . 1 1 7 7 ARG N N 15 114.84 . . 1 . . . . . . . . 4095 1 55 . 1 1 8 8 ILE H H 1 9.23 . . 1 . . . . . . . . 4095 1 56 . 1 1 8 8 ILE HA H 1 4.06 . . 1 . . . . . . . . 4095 1 57 . 1 1 8 8 ILE HB H 1 1.78 . . 1 . . . . . . . . 4095 1 58 . 1 1 8 8 ILE HG12 H 1 1.41 . . 2 . . . . . . . . 4095 1 59 . 1 1 8 8 ILE HG13 H 1 0.82 . . 2 . . . . . . . . 4095 1 60 . 1 1 8 8 ILE HG21 H 1 0.74 . . 2 . . . . . . . . 4095 1 61 . 1 1 8 8 ILE HG22 H 1 0.74 . . 2 . . . . . . . . 4095 1 62 . 1 1 8 8 ILE HG23 H 1 0.74 . . 2 . . . . . . . . 4095 1 63 . 1 1 8 8 ILE HD11 H 1 0.67 . . 2 . . . . . . . . 4095 1 64 . 1 1 8 8 ILE HD12 H 1 0.67 . . 2 . . . . . . . . 4095 1 65 . 1 1 8 8 ILE HD13 H 1 0.67 . . 2 . . . . . . . . 4095 1 66 . 1 1 8 8 ILE N N 15 126.79 . . 1 . . . . . . . . 4095 1 67 . 1 1 9 9 LEU H H 1 8.43 . . 1 . . . . . . . . 4095 1 68 . 1 1 9 9 LEU HA H 1 4.22 . . 1 . . . . . . . . 4095 1 69 . 1 1 9 9 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 4095 1 70 . 1 1 9 9 LEU HB3 H 1 0.84 . . 1 . . . . . . . . 4095 1 71 . 1 1 9 9 LEU HG H 1 1.28 . . 1 . . . . . . . . 4095 1 72 . 1 1 9 9 LEU HD11 H 1 0.53 . . 2 . . . . . . . . 4095 1 73 . 1 1 9 9 LEU HD12 H 1 0.53 . . 2 . . . . . . . . 4095 1 74 . 1 1 9 9 LEU HD13 H 1 0.53 . . 2 . . . . . . . . 4095 1 75 . 1 1 9 9 LEU HD21 H 1 0.32 . . 2 . . . . . . . . 4095 1 76 . 1 1 9 9 LEU HD22 H 1 0.32 . . 2 . . . . . . . . 4095 1 77 . 1 1 9 9 LEU HD23 H 1 0.32 . . 2 . . . . . . . . 4095 1 78 . 1 1 9 9 LEU N N 15 126.77 . . 1 . . . . . . . . 4095 1 79 . 1 1 10 10 ASN H H 1 8.57 . . 1 . . . . . . . . 4095 1 80 . 1 1 10 10 ASN HA H 1 4.39 . . 1 . . . . . . . . 4095 1 81 . 1 1 10 10 ASN HB2 H 1 3.29 . . 2 . . . . . . . . 4095 1 82 . 1 1 10 10 ASN HB3 H 1 3.29 . . 2 . . . . . . . . 4095 1 83 . 1 1 10 10 ASN HD21 H 1 6.63 . . 2 . . . . . . . . 4095 1 84 . 1 1 10 10 ASN HD22 H 1 7.68 . . 2 . . . . . . . . 4095 1 85 . 1 1 10 10 ASN N N 15 113.21 . . 1 . . . . . . . . 4095 1 86 . 1 1 11 11 HIS H H 1 8.42 . . 1 . . . . . . . . 4095 1 87 . 1 1 11 11 HIS HA H 1 4.21 . . 1 . . . . . . . . 4095 1 88 . 1 1 11 11 HIS HB2 H 1 3.17 . . 2 . . . . . . . . 4095 1 89 . 1 1 11 11 HIS HB3 H 1 3.07 . . 2 . . . . . . . . 4095 1 90 . 1 1 11 11 HIS HD2 H 1 7.15 . . 1 . . . . . . . . 4095 1 91 . 1 1 11 11 HIS HE1 H 1 8.36 . . 1 . . . . . . . . 4095 1 92 . 1 1 11 11 HIS N N 15 125.02 . . 1 . . . . . . . . 4095 1 93 . 1 1 12 12 ASN H H 1 8.83 . . 1 . . . . . . . . 4095 1 94 . 1 1 12 12 ASN HA H 1 5.67 . . 1 . . . . . . . . 4095 1 95 . 1 1 12 12 ASN HB2 H 1 3.12 . . 2 . . . . . . . . 4095 1 96 . 1 1 12 12 ASN HB3 H 1 2.65 . . 2 . . . . . . . . 4095 1 97 . 1 1 12 12 ASN HD21 H 1 6.94 . . 2 . . . . . . . . 4095 1 98 . 1 1 12 12 ASN HD22 H 1 7.58 . . 2 . . . . . . . . 4095 1 99 . 1 1 12 12 ASN N N 15 112.52 . . 1 . . . . . . . . 4095 1 100 . 1 1 13 13 ALA H H 1 7.47 . . 1 . . . . . . . . 4095 1 101 . 1 1 13 13 ALA HA H 1 5.37 . . 1 . . . . . . . . 4095 1 102 . 1 1 13 13 ALA HB1 H 1 0.96 . . 2 . . . . . . . . 4095 1 103 . 1 1 13 13 ALA HB2 H 1 0.96 . . 2 . . . . . . . . 4095 1 104 . 1 1 13 13 ALA HB3 H 1 0.96 . . 2 . . . . . . . . 4095 1 105 . 1 1 13 13 ALA N N 15 122.07 . . 1 . . . . . . . . 4095 1 106 . 1 1 14 14 ILE H H 1 8.69 . . 1 . . . . . . . . 4095 1 107 . 1 1 14 14 ILE HA H 1 4.97 . . 1 . . . . . . . . 4095 1 108 . 1 1 14 14 ILE HB H 1 1.78 . . 1 . . . . . . . . 4095 1 109 . 1 1 14 14 ILE HG12 H 1 1.46 . . 2 . . . . . . . . 4095 1 110 . 1 1 14 14 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 4095 1 111 . 1 1 14 14 ILE HG21 H 1 0.94 . . 2 . . . . . . . . 4095 1 112 . 1 1 14 14 ILE HG22 H 1 0.94 . . 2 . . . . . . . . 4095 1 113 . 1 1 14 14 ILE HG23 H 1 0.94 . . 2 . . . . . . . . 4095 1 114 . 1 1 14 14 ILE HD11 H 1 0.68 . . 2 . . . . . . . . 4095 1 115 . 1 1 14 14 ILE HD12 H 1 0.68 . . 2 . . . . . . . . 4095 1 116 . 1 1 14 14 ILE HD13 H 1 0.68 . . 2 . . . . . . . . 4095 1 117 . 1 1 14 14 ILE N N 15 114.02 . . 1 . . . . . . . . 4095 1 118 . 1 1 15 15 VAL H H 1 8.97 . . 1 . . . . . . . . 4095 1 119 . 1 1 15 15 VAL HA H 1 4.82 . . 1 . . . . . . . . 4095 1 120 . 1 1 15 15 VAL HB H 1 1.79 . . 1 . . . . . . . . 4095 1 121 . 1 1 15 15 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4095 1 122 . 1 1 15 15 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4095 1 123 . 1 1 15 15 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4095 1 124 . 1 1 15 15 VAL HG21 H 1 0.66 . . 2 . . . . . . . . 4095 1 125 . 1 1 15 15 VAL HG22 H 1 0.66 . . 2 . . . . . . . . 4095 1 126 . 1 1 15 15 VAL HG23 H 1 0.66 . . 2 . . . . . . . . 4095 1 127 . 1 1 15 15 VAL N N 15 120.32 . . 1 . . . . . . . . 4095 1 128 . 1 1 16 16 VAL H H 1 9.48 . . 1 . . . . . . . . 4095 1 129 . 1 1 16 16 VAL HA H 1 4.94 . . 1 . . . . . . . . 4095 1 130 . 1 1 16 16 VAL HB H 1 2.00 . . 1 . . . . . . . . 4095 1 131 . 1 1 16 16 VAL HG11 H 1 0.78 . . 2 . . . . . . . . 4095 1 132 . 1 1 16 16 VAL HG12 H 1 0.78 . . 2 . . . . . . . . 4095 1 133 . 1 1 16 16 VAL HG13 H 1 0.78 . . 2 . . . . . . . . 4095 1 134 . 1 1 16 16 VAL HG21 H 1 0.78 . . 2 . . . . . . . . 4095 1 135 . 1 1 16 16 VAL HG22 H 1 0.78 . . 2 . . . . . . . . 4095 1 136 . 1 1 16 16 VAL HG23 H 1 0.78 . . 2 . . . . . . . . 4095 1 137 . 1 1 16 16 VAL N N 15 120.85 . . 1 . . . . . . . . 4095 1 138 . 1 1 17 17 LYS H H 1 8.92 . . 1 . . . . . . . . 4095 1 139 . 1 1 17 17 LYS HA H 1 4.99 . . 1 . . . . . . . . 4095 1 140 . 1 1 17 17 LYS HB2 H 1 1.84 . . 2 . . . . . . . . 4095 1 141 . 1 1 17 17 LYS HB3 H 1 1.57 . . 2 . . . . . . . . 4095 1 142 . 1 1 17 17 LYS HG2 H 1 1.33 . . 2 . . . . . . . . 4095 1 143 . 1 1 17 17 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4095 1 144 . 1 1 17 17 LYS HD2 H 1 1.64 . . 2 . . . . . . . . 4095 1 145 . 1 1 17 17 LYS HD3 H 1 1.64 . . 2 . . . . . . . . 4095 1 146 . 1 1 17 17 LYS HE2 H 1 2.93 . . 2 . . . . . . . . 4095 1 147 . 1 1 17 17 LYS HE3 H 1 2.93 . . 2 . . . . . . . . 4095 1 148 . 1 1 17 17 LYS N N 15 120.70 . . 1 . . . . . . . . 4095 1 149 . 1 1 18 18 ASP H H 1 8.72 . . 1 . . . . . . . . 4095 1 150 . 1 1 18 18 ASP HA H 1 4.88 . . 1 . . . . . . . . 4095 1 151 . 1 1 18 18 ASP HB2 H 1 2.63 . . 2 . . . . . . . . 4095 1 152 . 1 1 18 18 ASP HB3 H 1 2.39 . . 2 . . . . . . . . 4095 1 153 . 1 1 18 18 ASP N N 15 124.69 . . 1 . . . . . . . . 4095 1 154 . 1 1 19 19 GLN H H 1 9.03 . . 1 . . . . . . . . 4095 1 155 . 1 1 19 19 GLN HA H 1 3.80 . . 1 . . . . . . . . 4095 1 156 . 1 1 19 19 GLN HB2 H 1 2.30 . . 2 . . . . . . . . 4095 1 157 . 1 1 19 19 GLN HB3 H 1 2.13 . . 2 . . . . . . . . 4095 1 158 . 1 1 19 19 GLN HG2 H 1 2.42 . . 2 . . . . . . . . 4095 1 159 . 1 1 19 19 GLN HG3 H 1 2.42 . . 2 . . . . . . . . 4095 1 160 . 1 1 19 19 GLN HE21 H 1 7.66 . . 2 . . . . . . . . 4095 1 161 . 1 1 19 19 GLN HE22 H 1 6.85 . . 2 . . . . . . . . 4095 1 162 . 1 1 19 19 GLN N N 15 121.22 . . 1 . . . . . . . . 4095 1 163 . 1 1 20 20 ASN H H 1 8.68 . . 1 . . . . . . . . 4095 1 164 . 1 1 20 20 ASN HA H 1 4.71 . . 1 . . . . . . . . 4095 1 165 . 1 1 20 20 ASN HB2 H 1 2.97 . . 2 . . . . . . . . 4095 1 166 . 1 1 20 20 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 4095 1 167 . 1 1 20 20 ASN HD21 H 1 6.98 . . 2 . . . . . . . . 4095 1 168 . 1 1 20 20 ASN HD22 H 1 7.65 . . 2 . . . . . . . . 4095 1 169 . 1 1 20 20 ASN N N 15 115.62 . . 1 . . . . . . . . 4095 1 170 . 1 1 21 21 GLU H H 1 8.06 . . 1 . . . . . . . . 4095 1 171 . 1 1 21 21 GLU HA H 1 4.67 . . 1 . . . . . . . . 4095 1 172 . 1 1 21 21 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 4095 1 173 . 1 1 21 21 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 4095 1 174 . 1 1 21 21 GLU HG2 H 1 2.31 . . 2 . . . . . . . . 4095 1 175 . 1 1 21 21 GLU HG3 H 1 2.22 . . 2 . . . . . . . . 4095 1 176 . 1 1 21 21 GLU N N 15 118.87 . . 1 . . . . . . . . 4095 1 177 . 1 1 22 22 GLU H H 1 8.79 . . 1 . . . . . . . . 4095 1 178 . 1 1 22 22 GLU HA H 1 5.12 . . 1 . . . . . . . . 4095 1 179 . 1 1 22 22 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 4095 1 180 . 1 1 22 22 GLU HB3 H 1 1.96 . . 2 . . . . . . . . 4095 1 181 . 1 1 22 22 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 4095 1 182 . 1 1 22 22 GLU HG3 H 1 2.16 . . 2 . . . . . . . . 4095 1 183 . 1 1 22 22 GLU N N 15 123.80 . . 1 . . . . . . . . 4095 1 184 . 1 1 23 23 LYS H H 1 8.92 . . 1 . . . . . . . . 4095 1 185 . 1 1 23 23 LYS HA H 1 5.48 . . 1 . . . . . . . . 4095 1 186 . 1 1 23 23 LYS HB2 H 1 1.49 . . 2 . . . . . . . . 4095 1 187 . 1 1 23 23 LYS HB3 H 1 1.91 . . 2 . . . . . . . . 4095 1 188 . 1 1 23 23 LYS HG2 H 1 1.33 . . 2 . . . . . . . . 4095 1 189 . 1 1 23 23 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4095 1 190 . 1 1 23 23 LYS HD2 H 1 1.91 . . 2 . . . . . . . . 4095 1 191 . 1 1 23 23 LYS HD3 H 1 1.91 . . 2 . . . . . . . . 4095 1 192 . 1 1 23 23 LYS HE2 H 1 2.83 . . 2 . . . . . . . . 4095 1 193 . 1 1 23 23 LYS HE3 H 1 2.83 . . 2 . . . . . . . . 4095 1 194 . 1 1 23 23 LYS N N 15 121.13 . . 1 . . . . . . . . 4095 1 195 . 1 1 24 24 ILE H H 1 8.96 . . 1 . . . . . . . . 4095 1 196 . 1 1 24 24 ILE HA H 1 5.02 . . 1 . . . . . . . . 4095 1 197 . 1 1 24 24 ILE HB H 1 0.98 . . 1 . . . . . . . . 4095 1 198 . 1 1 24 24 ILE HG12 H 1 0.49 . . 2 . . . . . . . . 4095 1 199 . 1 1 24 24 ILE HG13 H 1 0.49 . . 2 . . . . . . . . 4095 1 200 . 1 1 24 24 ILE HG21 H 1 0.32 . . 2 . . . . . . . . 4095 1 201 . 1 1 24 24 ILE HG22 H 1 0.32 . . 2 . . . . . . . . 4095 1 202 . 1 1 24 24 ILE HG23 H 1 0.32 . . 2 . . . . . . . . 4095 1 203 . 1 1 24 24 ILE HD11 H 1 -0.41 . . 2 . . . . . . . . 4095 1 204 . 1 1 24 24 ILE HD12 H 1 -0.41 . . 2 . . . . . . . . 4095 1 205 . 1 1 24 24 ILE HD13 H 1 -0.41 . . 2 . . . . . . . . 4095 1 206 . 1 1 24 24 ILE N N 15 119.04 . . 1 . . . . . . . . 4095 1 207 . 1 1 25 25 LEU H H 1 8.74 . . 1 . . . . . . . . 4095 1 208 . 1 1 25 25 LEU HA H 1 5.39 . . 1 . . . . . . . . 4095 1 209 . 1 1 25 25 LEU HB2 H 1 1.64 . . 2 . . . . . . . . 4095 1 210 . 1 1 25 25 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 4095 1 211 . 1 1 25 25 LEU HG H 1 1.58 . . 1 . . . . . . . . 4095 1 212 . 1 1 25 25 LEU HD11 H 1 1.20 . . 2 . . . . . . . . 4095 1 213 . 1 1 25 25 LEU HD12 H 1 1.20 . . 2 . . . . . . . . 4095 1 214 . 1 1 25 25 LEU HD13 H 1 1.20 . . 2 . . . . . . . . 4095 1 215 . 1 1 25 25 LEU HD21 H 1 0.94 . . 2 . . . . . . . . 4095 1 216 . 1 1 25 25 LEU HD22 H 1 0.94 . . 2 . . . . . . . . 4095 1 217 . 1 1 25 25 LEU HD23 H 1 0.94 . . 2 . . . . . . . . 4095 1 218 . 1 1 25 25 LEU N N 15 124.33 . . 1 . . . . . . . . 4095 1 219 . 1 1 26 26 LEU H H 1 8.85 . . 1 . . . . . . . . 4095 1 220 . 1 1 26 26 LEU HA H 1 5.45 . . 1 . . . . . . . . 4095 1 221 . 1 1 26 26 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 4095 1 222 . 1 1 26 26 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 4095 1 223 . 1 1 26 26 LEU HG H 1 1.63 . . 1 . . . . . . . . 4095 1 224 . 1 1 26 26 LEU HD11 H 1 0.75 . . 2 . . . . . . . . 4095 1 225 . 1 1 26 26 LEU HD12 H 1 0.75 . . 2 . . . . . . . . 4095 1 226 . 1 1 26 26 LEU HD13 H 1 0.75 . . 2 . . . . . . . . 4095 1 227 . 1 1 26 26 LEU HD21 H 1 0.67 . . 2 . . . . . . . . 4095 1 228 . 1 1 26 26 LEU HD22 H 1 0.67 . . 2 . . . . . . . . 4095 1 229 . 1 1 26 26 LEU HD23 H 1 0.67 . . 2 . . . . . . . . 4095 1 230 . 1 1 26 26 LEU N N 15 120.47 . . 1 . . . . . . . . 4095 1 231 . 1 1 27 27 GLY H H 1 8.25 . . 1 . . . . . . . . 4095 1 232 . 1 1 27 27 GLY HA2 H 1 4.69 . . 2 . . . . . . . . 4095 1 233 . 1 1 27 27 GLY HA3 H 1 3.90 . . 2 . . . . . . . . 4095 1 234 . 1 1 27 27 GLY N N 15 109.53 . . 1 . . . . . . . . 4095 1 235 . 1 1 28 28 ALA H H 1 8.46 . . 1 . . . . . . . . 4095 1 236 . 1 1 28 28 ALA HA H 1 4.18 . . 1 . . . . . . . . 4095 1 237 . 1 1 28 28 ALA HB1 H 1 1.07 . . 2 . . . . . . . . 4095 1 238 . 1 1 28 28 ALA HB2 H 1 1.07 . . 2 . . . . . . . . 4095 1 239 . 1 1 28 28 ALA HB3 H 1 1.07 . . 2 . . . . . . . . 4095 1 240 . 1 1 28 28 ALA N N 15 127.14 . . 1 . . . . . . . . 4095 1 241 . 1 1 29 29 GLY H H 1 9.45 . . 1 . . . . . . . . 4095 1 242 . 1 1 29 29 GLY HA2 H 1 3.90 . . 2 . . . . . . . . 4095 1 243 . 1 1 29 29 GLY HA3 H 1 3.57 . . 2 . . . . . . . . 4095 1 244 . 1 1 29 29 GLY N N 15 112.41 . . 1 . . . . . . . . 4095 1 245 . 1 1 30 30 ILE H H 1 8.01 . . 1 . . . . . . . . 4095 1 246 . 1 1 30 30 ILE HA H 1 3.75 . . 1 . . . . . . . . 4095 1 247 . 1 1 30 30 ILE HB H 1 1.50 . . 1 . . . . . . . . 4095 1 248 . 1 1 30 30 ILE HG12 H 1 1.40 . . 2 . . . . . . . . 4095 1 249 . 1 1 30 30 ILE HG13 H 1 1.10 . . 2 . . . . . . . . 4095 1 250 . 1 1 30 30 ILE HG21 H 1 0.80 . . 2 . . . . . . . . 4095 1 251 . 1 1 30 30 ILE HG22 H 1 0.80 . . 2 . . . . . . . . 4095 1 252 . 1 1 30 30 ILE HG23 H 1 0.80 . . 2 . . . . . . . . 4095 1 253 . 1 1 30 30 ILE HD11 H 1 0.50 . . 2 . . . . . . . . 4095 1 254 . 1 1 30 30 ILE HD12 H 1 0.50 . . 2 . . . . . . . . 4095 1 255 . 1 1 30 30 ILE HD13 H 1 0.50 . . 2 . . . . . . . . 4095 1 256 . 1 1 30 30 ILE N N 15 121.62 . . 1 . . . . . . . . 4095 1 257 . 1 1 31 31 ALA H H 1 8.05 . . 1 . . . . . . . . 4095 1 258 . 1 1 31 31 ALA HA H 1 4.41 . . 1 . . . . . . . . 4095 1 259 . 1 1 31 31 ALA HB1 H 1 1.29 . . 2 . . . . . . . . 4095 1 260 . 1 1 31 31 ALA HB2 H 1 1.29 . . 2 . . . . . . . . 4095 1 261 . 1 1 31 31 ALA HB3 H 1 1.29 . . 2 . . . . . . . . 4095 1 262 . 1 1 31 31 ALA N N 15 118.5 . . 1 . . . . . . . . 4095 1 263 . 1 1 32 32 PHE H H 1 7.50 . . 1 . . . . . . . . 4095 1 264 . 1 1 32 32 PHE HA H 1 4.13 . . 1 . . . . . . . . 4095 1 265 . 1 1 32 32 PHE HB2 H 1 2.99 . . 2 . . . . . . . . 4095 1 266 . 1 1 32 32 PHE HB3 H 1 2.99 . . 2 . . . . . . . . 4095 1 267 . 1 1 32 32 PHE HD1 H 1 7.04 . . 1 . . . . . . . . 4095 1 268 . 1 1 32 32 PHE HD2 H 1 7.04 . . 1 . . . . . . . . 4095 1 269 . 1 1 32 32 PHE HE1 H 1 7.27 . . 1 . . . . . . . . 4095 1 270 . 1 1 32 32 PHE HE2 H 1 7.27 . . 1 . . . . . . . . 4095 1 271 . 1 1 32 32 PHE N N 15 120.82 . . 1 . . . . . . . . 4095 1 272 . 1 1 33 33 ASN H H 1 8.88 . . 1 . . . . . . . . 4095 1 273 . 1 1 33 33 ASN HA H 1 4.10 . . 1 . . . . . . . . 4095 1 274 . 1 1 33 33 ASN HB2 H 1 2.92 . . 2 . . . . . . . . 4095 1 275 . 1 1 33 33 ASN HB3 H 1 2.24 . . 2 . . . . . . . . 4095 1 276 . 1 1 33 33 ASN HD21 H 1 7.25 . . 2 . . . . . . . . 4095 1 277 . 1 1 33 33 ASN HD22 H 1 6.57 . . 2 . . . . . . . . 4095 1 278 . 1 1 33 33 ASN N N 15 122.26 . . 1 . . . . . . . . 4095 1 279 . 1 1 34 34 LYS H H 1 7.23 . . 1 . . . . . . . . 4095 1 280 . 1 1 34 34 LYS HA H 1 4.76 . . 1 . . . . . . . . 4095 1 281 . 1 1 34 34 LYS HB2 H 1 1.75 . . 2 . . . . . . . . 4095 1 282 . 1 1 34 34 LYS HB3 H 1 1.66 . . 2 . . . . . . . . 4095 1 283 . 1 1 34 34 LYS HG2 H 1 1.23 . . 2 . . . . . . . . 4095 1 284 . 1 1 34 34 LYS HG3 H 1 1.23 . . 2 . . . . . . . . 4095 1 285 . 1 1 34 34 LYS HD2 H 1 1.43 . . 2 . . . . . . . . 4095 1 286 . 1 1 34 34 LYS HD3 H 1 1.43 . . 2 . . . . . . . . 4095 1 287 . 1 1 34 34 LYS HE2 H 1 3.00 . . 2 . . . . . . . . 4095 1 288 . 1 1 34 34 LYS HE3 H 1 3.15 . . 2 . . . . . . . . 4095 1 289 . 1 1 34 34 LYS N N 15 114.32 . . 1 . . . . . . . . 4095 1 290 . 1 1 35 35 LYS H H 1 8.86 . . 1 . . . . . . . . 4095 1 291 . 1 1 35 35 LYS HA H 1 4.51 . . 1 . . . . . . . . 4095 1 292 . 1 1 35 35 LYS HB2 H 1 1.39 . . 2 . . . . . . . . 4095 1 293 . 1 1 35 35 LYS HB3 H 1 1.39 . . 2 . . . . . . . . 4095 1 294 . 1 1 35 35 LYS HG2 H 1 1.25 . . 2 . . . . . . . . 4095 1 295 . 1 1 35 35 LYS HG3 H 1 1.25 . . 2 . . . . . . . . 4095 1 296 . 1 1 35 35 LYS HD2 H 1 1.63 . . 2 . . . . . . . . 4095 1 297 . 1 1 35 35 LYS HD3 H 1 1.63 . . 2 . . . . . . . . 4095 1 298 . 1 1 35 35 LYS HE2 H 1 2.99 . . 2 . . . . . . . . 4095 1 299 . 1 1 35 35 LYS HE3 H 1 2.99 . . 2 . . . . . . . . 4095 1 300 . 1 1 35 35 LYS N N 15 118.14 . . 1 . . . . . . . . 4095 1 301 . 1 1 36 36 LYS H H 1 8.27 . . 1 . . . . . . . . 4095 1 302 . 1 1 36 36 LYS HA H 1 3.47 . . 1 . . . . . . . . 4095 1 303 . 1 1 36 36 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 4095 1 304 . 1 1 36 36 LYS HB3 H 1 1.60 . . 2 . . . . . . . . 4095 1 305 . 1 1 36 36 LYS HG2 H 1 1.27 . . 2 . . . . . . . . 4095 1 306 . 1 1 36 36 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 4095 1 307 . 1 1 36 36 LYS HD2 H 1 1.46 . . 2 . . . . . . . . 4095 1 308 . 1 1 36 36 LYS HD3 H 1 1.46 . . 2 . . . . . . . . 4095 1 309 . 1 1 36 36 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 4095 1 310 . 1 1 36 36 LYS HE3 H 1 3.07 . . 2 . . . . . . . . 4095 1 311 . 1 1 36 36 LYS N N 15 118.17 . . 1 . . . . . . . . 4095 1 312 . 1 1 37 37 ASN H H 1 9.24 . . 1 . . . . . . . . 4095 1 313 . 1 1 37 37 ASN HA H 1 4.20 . . 1 . . . . . . . . 4095 1 314 . 1 1 37 37 ASN HB2 H 1 3.29 . . 2 . . . . . . . . 4095 1 315 . 1 1 37 37 ASN HB3 H 1 3.02 . . 2 . . . . . . . . 4095 1 316 . 1 1 37 37 ASN HD21 H 1 7.62 . . 2 . . . . . . . . 4095 1 317 . 1 1 37 37 ASN HD22 H 1 7.02 . . 2 . . . . . . . . 4095 1 318 . 1 1 37 37 ASN N N 15 116.56 . . 1 . . . . . . . . 4095 1 319 . 1 1 38 38 ASP H H 1 7.98 . . 1 . . . . . . . . 4095 1 320 . 1 1 38 38 ASP HA H 1 4.79 . . 1 . . . . . . . . 4095 1 321 . 1 1 38 38 ASP HB2 H 1 3.00 . . 2 . . . . . . . . 4095 1 322 . 1 1 38 38 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 4095 1 323 . 1 1 38 38 ASP N N 15 118.49 . . 1 . . . . . . . . 4095 1 324 . 1 1 39 39 ILE H H 1 8.32 . . 1 . . . . . . . . 4095 1 325 . 1 1 39 39 ILE HA H 1 4.58 . . 1 . . . . . . . . 4095 1 326 . 1 1 39 39 ILE HB H 1 1.80 . . 1 . . . . . . . . 4095 1 327 . 1 1 39 39 ILE HG12 H 1 1.51 . . 2 . . . . . . . . 4095 1 328 . 1 1 39 39 ILE HG13 H 1 1.22 . . 2 . . . . . . . . 4095 1 329 . 1 1 39 39 ILE HG21 H 1 0.96 . . 2 . . . . . . . . 4095 1 330 . 1 1 39 39 ILE HG22 H 1 0.96 . . 2 . . . . . . . . 4095 1 331 . 1 1 39 39 ILE HG23 H 1 0.96 . . 2 . . . . . . . . 4095 1 332 . 1 1 39 39 ILE HD11 H 1 0.81 . . 2 . . . . . . . . 4095 1 333 . 1 1 39 39 ILE HD12 H 1 0.81 . . 2 . . . . . . . . 4095 1 334 . 1 1 39 39 ILE HD13 H 1 0.81 . . 2 . . . . . . . . 4095 1 335 . 1 1 39 39 ILE N N 15 116.85 . . 1 . . . . . . . . 4095 1 336 . 1 1 40 40 VAL H H 1 8.01 . . 1 . . . . . . . . 4095 1 337 . 1 1 40 40 VAL HA H 1 3.73 . . 1 . . . . . . . . 4095 1 338 . 1 1 40 40 VAL HB H 1 1.76 . . 1 . . . . . . . . 4095 1 339 . 1 1 40 40 VAL HG11 H 1 0.69 . . 2 . . . . . . . . 4095 1 340 . 1 1 40 40 VAL HG12 H 1 0.69 . . 2 . . . . . . . . 4095 1 341 . 1 1 40 40 VAL HG13 H 1 0.69 . . 2 . . . . . . . . 4095 1 342 . 1 1 40 40 VAL HG21 H 1 0.65 . . 2 . . . . . . . . 4095 1 343 . 1 1 40 40 VAL HG22 H 1 0.65 . . 2 . . . . . . . . 4095 1 344 . 1 1 40 40 VAL HG23 H 1 0.65 . . 2 . . . . . . . . 4095 1 345 . 1 1 40 40 VAL N N 15 124.09 . . 1 . . . . . . . . 4095 1 346 . 1 1 41 41 ASP H H 1 8.57 . . 1 . . . . . . . . 4095 1 347 . 1 1 41 41 ASP HA H 1 4.95 . . 1 . . . . . . . . 4095 1 348 . 1 1 41 41 ASP HB2 H 1 2.90 . . 2 . . . . . . . . 4095 1 349 . 1 1 41 41 ASP HB3 H 1 2.62 . . 2 . . . . . . . . 4095 1 350 . 1 1 41 41 ASP N N 15 126.37 . . 2 . . . . . . . . 4095 1 351 . 1 1 42 42 PRO HA H 1 4.14 . . 1 . . . . . . . . 4095 1 352 . 1 1 42 42 PRO HB2 H 1 2.22 . . 2 . . . . . . . . 4095 1 353 . 1 1 42 42 PRO HB3 H 1 2.22 . . 2 . . . . . . . . 4095 1 354 . 1 1 42 42 PRO HG2 H 1 2.05 . . 2 . . . . . . . . 4095 1 355 . 1 1 42 42 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4095 1 356 . 1 1 42 42 PRO HD2 H 1 4.26 . . 2 . . . . . . . . 4095 1 357 . 1 1 42 42 PRO HD3 H 1 3.97 . . 2 . . . . . . . . 4095 1 358 . 1 1 43 43 SER H H 1 8.36 . . 1 . . . . . . . . 4095 1 359 . 1 1 43 43 SER HA H 1 4.24 . . 1 . . . . . . . . 4095 1 360 . 1 1 43 43 SER HB2 H 1 3.96 . . 2 . . . . . . . . 4095 1 361 . 1 1 43 43 SER HB3 H 1 3.91 . . 2 . . . . . . . . 4095 1 362 . 1 1 43 43 SER N N 15 113.77 . . 1 . . . . . . . . 4095 1 363 . 1 1 44 44 LYS H H 1 7.66 . . 1 . . . . . . . . 4095 1 364 . 1 1 44 44 LYS HA H 1 4.35 . . 1 . . . . . . . . 4095 1 365 . 1 1 44 44 LYS HB2 H 1 1.61 . . 2 . . . . . . . . 4095 1 366 . 1 1 44 44 LYS HB3 H 1 1.61 . . 2 . . . . . . . . 4095 1 367 . 1 1 44 44 LYS HG2 H 1 1.43 . . 2 . . . . . . . . 4095 1 368 . 1 1 44 44 LYS HG3 H 1 1.28 . . 2 . . . . . . . . 4095 1 369 . 1 1 44 44 LYS HD2 H 1 1.76 . . 2 . . . . . . . . 4095 1 370 . 1 1 44 44 LYS HD3 H 1 1.76 . . 2 . . . . . . . . 4095 1 371 . 1 1 44 44 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 4095 1 372 . 1 1 44 44 LYS HE3 H 1 3.07 . . 2 . . . . . . . . 4095 1 373 . 1 1 44 44 LYS N N 15 118.18 . . 1 . . . . . . . . 4095 1 374 . 1 1 45 45 ILE H H 1 7.01 . . 1 . . . . . . . . 4095 1 375 . 1 1 45 45 ILE HA H 1 3.40 . . 1 . . . . . . . . 4095 1 376 . 1 1 45 45 ILE N N 15 116.75 . . 1 . . . . . . . . 4095 1 377 . 1 1 46 46 GLU H H 1 9.50 . . 1 . . . . . . . . 4095 1 378 . 1 1 46 46 GLU HA H 1 4.50 . . 1 . . . . . . . . 4095 1 379 . 1 1 46 46 GLU HB2 H 1 2.11 . . 2 . . . . . . . . 4095 1 380 . 1 1 46 46 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 4095 1 381 . 1 1 46 46 GLU HG2 H 1 2.36 . . 2 . . . . . . . . 4095 1 382 . 1 1 46 46 GLU HG3 H 1 2.26 . . 2 . . . . . . . . 4095 1 383 . 1 1 46 46 GLU N N 15 127.64 . . 1 . . . . . . . . 4095 1 384 . 1 1 47 47 LYS H H 1 8.19 . . 1 . . . . . . . . 4095 1 385 . 1 1 47 47 LYS HA H 1 4.67 . . 1 . . . . . . . . 4095 1 386 . 1 1 47 47 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 4095 1 387 . 1 1 47 47 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4095 1 388 . 1 1 47 47 LYS HG2 H 1 1.33 . . 2 . . . . . . . . 4095 1 389 . 1 1 47 47 LYS HG3 H 1 1.33 . . 2 . . . . . . . . 4095 1 390 . 1 1 47 47 LYS HD2 H 1 1.70 . . 2 . . . . . . . . 4095 1 391 . 1 1 47 47 LYS HD3 H 1 1.70 . . 2 . . . . . . . . 4095 1 392 . 1 1 47 47 LYS HE2 H 1 2.95 . . 2 . . . . . . . . 4095 1 393 . 1 1 47 47 LYS HE3 H 1 2.95 . . 2 . . . . . . . . 4095 1 394 . 1 1 47 47 LYS N N 15 115.94 . . 1 . . . . . . . . 4095 1 395 . 1 1 48 48 THR H H 1 8.42 . . 1 . . . . . . . . 4095 1 396 . 1 1 48 48 THR HA H 1 4.91 . . 1 . . . . . . . . 4095 1 397 . 1 1 48 48 THR HB H 1 3.86 . . 1 . . . . . . . . 4095 1 398 . 1 1 48 48 THR HG21 H 1 1.06 . . 2 . . . . . . . . 4095 1 399 . 1 1 48 48 THR HG22 H 1 1.06 . . 2 . . . . . . . . 4095 1 400 . 1 1 48 48 THR HG23 H 1 1.06 . . 2 . . . . . . . . 4095 1 401 . 1 1 48 48 THR N N 15 116.97 . . 1 . . . . . . . . 4095 1 402 . 1 1 49 49 PHE H H 1 9.67 . . 1 . . . . . . . . 4095 1 403 . 1 1 49 49 PHE HA H 1 5.27 . . 1 . . . . . . . . 4095 1 404 . 1 1 49 49 PHE HB2 H 1 2.98 . . 2 . . . . . . . . 4095 1 405 . 1 1 49 49 PHE HB3 H 1 2.76 . . 2 . . . . . . . . 4095 1 406 . 1 1 49 49 PHE HD1 H 1 6.97 . . 1 . . . . . . . . 4095 1 407 . 1 1 49 49 PHE HD2 H 1 6.97 . . 1 . . . . . . . . 4095 1 408 . 1 1 49 49 PHE HE1 H 1 7.01 . . 1 . . . . . . . . 4095 1 409 . 1 1 49 49 PHE HE2 H 1 7.01 . . 1 . . . . . . . . 4095 1 410 . 1 1 49 49 PHE N N 15 124.59 . . 1 . . . . . . . . 4095 1 411 . 1 1 50 50 ILE H H 1 9.52 . . 1 . . . . . . . . 4095 1 412 . 1 1 50 50 ILE HA H 1 5.12 . . 1 . . . . . . . . 4095 1 413 . 1 1 50 50 ILE HB H 1 1.96 . . 1 . . . . . . . . 4095 1 414 . 1 1 50 50 ILE HG12 H 1 1.49 . . 2 . . . . . . . . 4095 1 415 . 1 1 50 50 ILE HG13 H 1 1.14 . . 2 . . . . . . . . 4095 1 416 . 1 1 50 50 ILE HG21 H 1 0.96 . . 2 . . . . . . . . 4095 1 417 . 1 1 50 50 ILE HG22 H 1 0.96 . . 2 . . . . . . . . 4095 1 418 . 1 1 50 50 ILE HG23 H 1 0.96 . . 2 . . . . . . . . 4095 1 419 . 1 1 50 50 ILE HD11 H 1 0.86 . . 2 . . . . . . . . 4095 1 420 . 1 1 50 50 ILE HD12 H 1 0.86 . . 2 . . . . . . . . 4095 1 421 . 1 1 50 50 ILE HD13 H 1 0.86 . . 2 . . . . . . . . 4095 1 422 . 1 1 50 50 ILE N N 15 117.66 . . 1 . . . . . . . . 4095 1 423 . 1 1 51 51 ARG H H 1 8.73 . . 1 . . . . . . . . 4095 1 424 . 1 1 51 51 ARG HA H 1 3.56 . . 1 . . . . . . . . 4095 1 425 . 1 1 51 51 ARG HB2 H 1 1.71 . . 2 . . . . . . . . 4095 1 426 . 1 1 51 51 ARG HB3 H 1 1.17 . . 2 . . . . . . . . 4095 1 427 . 1 1 51 51 ARG HG2 H 1 1.31 . . 2 . . . . . . . . 4095 1 428 . 1 1 51 51 ARG HG3 H 1 0.94 . . 2 . . . . . . . . 4095 1 429 . 1 1 51 51 ARG HD2 H 1 2.84 . . 2 . . . . . . . . 4095 1 430 . 1 1 51 51 ARG HD3 H 1 2.68 . . 2 . . . . . . . . 4095 1 431 . 1 1 51 51 ARG HE H 1 7.80 . . 1 . . . . . . . . 4095 1 432 . 1 1 51 51 ARG N N 15 125.48 . . 1 . . . . . . . . 4095 1 433 . 1 1 52 52 LYS H H 1 8.65 . . 1 . . . . . . . . 4095 1 434 . 1 1 52 52 LYS HA H 1 4.34 . . 1 . . . . . . . . 4095 1 435 . 1 1 52 52 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 4095 1 436 . 1 1 52 52 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 4095 1 437 . 1 1 52 52 LYS HG2 H 1 1.34 . . 2 . . . . . . . . 4095 1 438 . 1 1 52 52 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 4095 1 439 . 1 1 52 52 LYS HD2 H 1 1.49 . . 2 . . . . . . . . 4095 1 440 . 1 1 52 52 LYS HD3 H 1 1.49 . . 2 . . . . . . . . 4095 1 441 . 1 1 52 52 LYS HE2 H 1 2.93 . . 2 . . . . . . . . 4095 1 442 . 1 1 52 52 LYS HE3 H 1 2.93 . . 2 . . . . . . . . 4095 1 443 . 1 1 52 52 LYS N N 15 126.92 . . 1 . . . . . . . . 4095 1 444 . 1 1 53 53 ASP H H 1 8.64 . . 1 . . . . . . . . 4095 1 445 . 1 1 53 53 ASP HA H 1 4.63 . . 1 . . . . . . . . 4095 1 446 . 1 1 53 53 ASP HB2 H 1 2.65 . . 2 . . . . . . . . 4095 1 447 . 1 1 53 53 ASP HB3 H 1 2.52 . . 2 . . . . . . . . 4095 1 448 . 1 1 53 53 ASP N N 15 124.41 . . 1 . . . . . . . . 4095 1 449 . 1 1 54 54 THR H H 1 7.98 . . 1 . . . . . . . . 4095 1 450 . 1 1 54 54 THR HA H 1 4.56 . . 1 . . . . . . . . 4095 1 451 . 1 1 54 54 THR HB H 1 4.13 . . 1 . . . . . . . . 4095 1 452 . 1 1 54 54 THR HG21 H 1 1.19 . . 2 . . . . . . . . 4095 1 453 . 1 1 54 54 THR HG22 H 1 1.19 . . 2 . . . . . . . . 4095 1 454 . 1 1 54 54 THR HG23 H 1 1.19 . . 2 . . . . . . . . 4095 1 455 . 1 1 54 54 THR N N 15 114.27 . . 9 . . . . . . . . 4095 1 456 . 1 1 55 55 PRO HA H 1 4.36 . . 1 . . . . . . . . 4095 1 457 . 1 1 55 55 PRO HB2 H 1 2.12 . . 2 . . . . . . . . 4095 1 458 . 1 1 55 55 PRO HB3 H 1 1.71 . . 2 . . . . . . . . 4095 1 459 . 1 1 55 55 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 4095 1 460 . 1 1 55 55 PRO HG3 H 1 1.91 . . 2 . . . . . . . . 4095 1 461 . 1 1 55 55 PRO HD2 H 1 3.75 . . 2 . . . . . . . . 4095 1 462 . 1 1 55 55 PRO HD3 H 1 3.65 . . 2 . . . . . . . . 4095 1 463 . 1 1 56 56 ASP H H 1 8.29 . . 1 . . . . . . . . 4095 1 464 . 1 1 56 56 ASP HA H 1 4.49 . . 1 . . . . . . . . 4095 1 465 . 1 1 56 56 ASP HB2 H 1 2.61 . . 2 . . . . . . . . 4095 1 466 . 1 1 56 56 ASP HB3 H 1 2.44 . . 2 . . . . . . . . 4095 1 467 . 1 1 56 56 ASP N N 15 119.48 . . 1 . . . . . . . . 4095 1 468 . 1 1 57 57 TYR H H 1 7.51 . . 1 . . . . . . . . 4095 1 469 . 1 1 57 57 TYR HA H 1 4.31 . . 2 . . . . . . . . 4095 1 470 . 1 1 57 57 TYR HB2 H 1 3.01 . . 2 . . . . . . . . 4095 1 471 . 1 1 57 57 TYR HB3 H 1 2.86 . . 2 . . . . . . . . 4095 1 472 . 1 1 57 57 TYR HD1 H 1 7.08 . . 1 . . . . . . . . 4095 1 473 . 1 1 57 57 TYR HD2 H 1 7.08 . . 1 . . . . . . . . 4095 1 474 . 1 1 57 57 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 4095 1 475 . 1 1 57 57 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 4095 1 476 . 1 1 57 57 TYR N N 15 123.29 . . 1 . . . . . . . . 4095 1 stop_ save_