data_25173 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25173 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal domain of NikR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-25 _Entry.Accession_date 2014-08-25 _Entry.Last_release_date 2015-10-23 _Entry.Original_release_date 2015-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Olena Dobrovolska . . . 25173 2 Stefano Ciurli . . . 25173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 143 25173 '15N chemical shifts' 49 25173 '1H chemical shifts' 48 25173 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 . . 2015-10-23 . original BMRB . 25173 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25173 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26204982 _Citation.Full_citation . _Citation.Title ; On the interaction of Helicobacter pylori NikR, a Ni(II)-responsive transcription factor, with the urease operator: in solution and in silico studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 6 _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 1021 _Citation.Page_last 1037 _Citation.Year 2015 _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 Luca Mazzei . . . 25173 1 2 Olena Dobrovolska . . . 25173 1 3 Francesco Musiani . . . 25173 1 4 Barbara Zambelli . . . 25173 1 5 Stefano Ciurli . . . 25173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25173 _Assembly.ID 1 _Assembly.Name 'N-terminal dopmain of NikR' _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_ _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 'N-terminal dopmain of NikR' 1 $NikR_N A . yes native no no . . . 25173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NikR_N _Entity.Sf_category entity _Entity.Sf_framecode NikR_N _Entity.Entry_ID 25173 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NikR_N _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 ; GSHMDTPNKDDSIIRFSVSL QQNLLDELDNRIIKNGYSSR SELVRDMIREKLVEDNWAED NPND ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The fourth listed residue, MET, is the first residue in the author defined sequence' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _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 PDB 2CA9 . "Apo-nikr From Helicobacter Pylori In Closed Trans- Conformation" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 2 no PDB 2CAD . "Nikr From Helicobacter Pylori In Closed Trans-Conformation And Nickel Bound To 2f, 2x And 2i Sites." . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 3 no PDB 2CAJ . "Nikr From Helicobacter Pylori In Closed Trans-Conformation And Nickel Bound To 4 Intermediary Sites" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 4 no PDB 2WVB . "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" . . . . . 95.31 148 100.00 100.00 3.26e-34 . . . . 25173 1 5 no PDB 2WVC . "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" . . . . . 95.31 148 100.00 100.00 4.91e-34 . . . . 25173 1 6 no PDB 2WVD . "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" . . . . . 95.31 148 100.00 100.00 4.09e-34 . . . . 25173 1 7 no PDB 2WVE . "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" . . . . . 95.31 148 100.00 100.00 4.13e-34 . . . . 25173 1 8 no PDB 2WVF . "Structural And Mechanistic Insights Into Helicobacter Pylori Nikr Function" . . . . . 95.31 148 100.00 100.00 4.91e-34 . . . . 25173 1 9 no PDB 3LGH . "Crystal Structure Of Nikr From Helicobacter Pylori With Variable Ni Site Coordination" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 10 no PDB 3PHT . "Crystal Structure Of H74a Mutant Of Helicobacter Pylori Nikr" . . . . . 95.31 148 100.00 100.00 3.71e-34 . . . . 25173 1 11 no DBJ BAJ55866 . "nickel responsive regulator [Helicobacter pylori F16]" . . . . . 95.31 148 98.36 98.36 4.03e-33 . . . . 25173 1 12 no DBJ BAJ56159 . "nickel responsive regulator [Helicobacter pylori F30]" . . . . . 95.31 148 100.00 100.00 2.71e-34 . . . . 25173 1 13 no DBJ BAJ58846 . "nickel responsive regulator [Helicobacter pylori F32]" . . . . . 95.31 148 98.36 98.36 1.06e-32 . . . . 25173 1 14 no DBJ BAJ60367 . "nickel responsive regulator [Helicobacter pylori F57]" . . . . . 95.31 148 100.00 100.00 3.29e-34 . . . . 25173 1 15 no DBJ BAM97196 . "nickel responsive regulator [Helicobacter pylori OK113]" . . . . . 95.31 148 98.36 98.36 1.28e-32 . . . . 25173 1 16 no EMBL CAX30022 . "Nickel-responsive regulator [Helicobacter pylori B38]" . . . . . 95.31 148 100.00 100.00 3.83e-34 . . . . 25173 1 17 no EMBL CBI65698 . "CopG family transcriptional regulator, nickel-responsive regulator [Helicobacter pylori B8]" . . . . . 95.31 148 98.36 98.36 6.07e-33 . . . . 25173 1 18 no GB AAD06843 . "putative [Helicobacter pylori J99]" . . . . . 95.31 148 98.36 98.36 1.87e-33 . . . . 25173 1 19 no GB AAD08380 . "conserved hypothetical protein [Helicobacter pylori 26695]" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 20 no GB ABL95954 . "repressor [Helicobacter pylori G27]" . . . . . 95.31 148 100.00 100.00 3.55e-34 . . . . 25173 1 21 no GB ACD48784 . "nickel responsive regulator [Helicobacter pylori Shi470]" . . . . . 95.31 148 100.00 100.00 2.60e-34 . . . . 25173 1 22 no GB ACI28034 . "nickel uptake regulation protein [Helicobacter pylori G27]" . . . . . 95.31 148 100.00 100.00 3.55e-34 . . . . 25173 1 23 no REF NP_208130 . "nickel responsive regulator [Helicobacter pylori 26695]" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 24 no REF WP_000354193 . "NAD+ synthetase [Helicobacter pylori]" . . . . . 95.31 148 98.36 98.36 2.32e-33 . . . . 25173 1 25 no REF WP_000379491 . "NAD+ synthetase [Helicobacter pylori]" . . . . . 95.31 148 98.36 98.36 5.22e-33 . . . . 25173 1 26 no REF WP_000379492 . "NAD+ synthetase [Helicobacter pylori]" . . . . . 95.31 148 98.36 98.36 5.00e-33 . . . . 25173 1 27 no REF WP_000379493 . "NAD+ synthetase [Helicobacter pylori]" . . . . . 95.31 148 98.36 98.36 5.94e-33 . . . . 25173 1 28 no SP B2UVA2 . "RecName: Full=Putative nickel-responsive regulator" . . . . . 95.31 148 100.00 100.00 2.60e-34 . . . . 25173 1 29 no SP B5Z8Y5 . "RecName: Full=Putative nickel-responsive regulator" . . . . . 95.31 148 100.00 100.00 3.55e-34 . . . . 25173 1 30 no SP O25896 . "RecName: Full=Putative nickel-responsive regulator" . . . . . 95.31 148 100.00 100.00 3.91e-34 . . . . 25173 1 31 no SP Q9ZJP7 . "RecName: Full=Putative nickel-responsive regulator" . . . . . 95.31 148 98.36 98.36 1.87e-33 . . . . 25173 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 -2 GLY . 25173 1 2 -1 SER . 25173 1 3 0 HIS . 25173 1 4 1 MET . 25173 1 5 2 ASP . 25173 1 6 3 THR . 25173 1 7 4 PRO . 25173 1 8 5 ASN . 25173 1 9 6 LYS . 25173 1 10 7 ASP . 25173 1 11 8 ASP . 25173 1 12 9 SER . 25173 1 13 10 ILE . 25173 1 14 11 ILE . 25173 1 15 12 ARG . 25173 1 16 13 PHE . 25173 1 17 14 SER . 25173 1 18 15 VAL . 25173 1 19 16 SER . 25173 1 20 17 LEU . 25173 1 21 18 GLN . 25173 1 22 19 GLN . 25173 1 23 20 ASN . 25173 1 24 21 LEU . 25173 1 25 22 LEU . 25173 1 26 23 ASP . 25173 1 27 24 GLU . 25173 1 28 25 LEU . 25173 1 29 26 ASP . 25173 1 30 27 ASN . 25173 1 31 28 ARG . 25173 1 32 29 ILE . 25173 1 33 30 ILE . 25173 1 34 31 LYS . 25173 1 35 32 ASN . 25173 1 36 33 GLY . 25173 1 37 34 TYR . 25173 1 38 35 SER . 25173 1 39 36 SER . 25173 1 40 37 ARG . 25173 1 41 38 SER . 25173 1 42 39 GLU . 25173 1 43 40 LEU . 25173 1 44 41 VAL . 25173 1 45 42 ARG . 25173 1 46 43 ASP . 25173 1 47 44 MET . 25173 1 48 45 ILE . 25173 1 49 46 ARG . 25173 1 50 47 GLU . 25173 1 51 48 LYS . 25173 1 52 49 LEU . 25173 1 53 50 VAL . 25173 1 54 51 GLU . 25173 1 55 52 ASP . 25173 1 56 53 ASN . 25173 1 57 54 TRP . 25173 1 58 55 ALA . 25173 1 59 56 GLU . 25173 1 60 57 ASP . 25173 1 61 58 ASN . 25173 1 62 59 PRO . 25173 1 63 60 ASN . 25173 1 64 61 ASP . 25173 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 25173 1 . SER 2 2 25173 1 . HIS 3 3 25173 1 . MET 4 4 25173 1 . ASP 5 5 25173 1 . THR 6 6 25173 1 . PRO 7 7 25173 1 . ASN 8 8 25173 1 . LYS 9 9 25173 1 . ASP 10 10 25173 1 . ASP 11 11 25173 1 . SER 12 12 25173 1 . ILE 13 13 25173 1 . ILE 14 14 25173 1 . ARG 15 15 25173 1 . PHE 16 16 25173 1 . SER 17 17 25173 1 . VAL 18 18 25173 1 . SER 19 19 25173 1 . LEU 20 20 25173 1 . GLN 21 21 25173 1 . GLN 22 22 25173 1 . ASN 23 23 25173 1 . LEU 24 24 25173 1 . LEU 25 25 25173 1 . ASP 26 26 25173 1 . GLU 27 27 25173 1 . LEU 28 28 25173 1 . ASP 29 29 25173 1 . ASN 30 30 25173 1 . ARG 31 31 25173 1 . ILE 32 32 25173 1 . ILE 33 33 25173 1 . LYS 34 34 25173 1 . ASN 35 35 25173 1 . GLY 36 36 25173 1 . TYR 37 37 25173 1 . SER 38 38 25173 1 . SER 39 39 25173 1 . ARG 40 40 25173 1 . SER 41 41 25173 1 . GLU 42 42 25173 1 . LEU 43 43 25173 1 . VAL 44 44 25173 1 . ARG 45 45 25173 1 . ASP 46 46 25173 1 . MET 47 47 25173 1 . ILE 48 48 25173 1 . ARG 49 49 25173 1 . GLU 50 50 25173 1 . LYS 51 51 25173 1 . LEU 52 52 25173 1 . VAL 53 53 25173 1 . GLU 54 54 25173 1 . ASP 55 55 25173 1 . ASN 56 56 25173 1 . TRP 57 57 25173 1 . ALA 58 58 25173 1 . GLU 59 59 25173 1 . ASP 60 60 25173 1 . ASN 61 61 25173 1 . PRO 62 62 25173 1 . ASN 63 63 25173 1 . ASP 64 64 25173 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 25173 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NikR_N . 210 organism . 'Helicobacter pylori' e-proteobacteria . . Bacteria . Helicobacter pylori . . . . . . . . . . . . . 25173 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 25173 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NikR_N . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 25173 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25173 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NikR_N '[U-100% 13C; U-100% 15N]' . . 1 $NikR_N . . 1 . . mM . . . . 25173 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25173 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25173 1 4 'sodium chloride' 'natural abundance' . . . . . . 0.15 . . mM . . . . 25173 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25173 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 25173 1 pH 7.0 . pH 25173 1 pressure 1 . atm 25173 1 temperature 298 . K 25173 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25173 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25173 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25173 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 25173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25173 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 25173 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 25173 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25173 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25173 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.73 internal direct 0.2514 . . . . . . . . . 25173 1 H 1 water protons . . . . ppm 4.73 internal indirect 1.00 . . . . . . . . . 25173 1 N 15 water protons . . . . ppm 4.73 internal direct 0.101 . . . . . . . . . 25173 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 25173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25173 1 2 '3D HNCA' . . . 25173 1 3 '3D CBCA(CO)NH' . . . 25173 1 4 '3D HNCACB' . . . 25173 1 5 '3D HNCO' . . . 25173 1 6 '3D HN(CO)CA' . . . 25173 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 5 5 ASP H H 1 8.321 0.020 . 1 . . . . 2 ASP H . 25173 1 2 . 1 1 5 5 ASP C C 13 175.446 0.3 . 1 . . . . 2 ASP C . 25173 1 3 . 1 1 5 5 ASP CA C 13 54.423 0.3 . 1 . . . . 2 ASP CA . 25173 1 4 . 1 1 5 5 ASP CB C 13 41.177 0.3 . 1 . . . . 2 ASP CB . 25173 1 5 . 1 1 5 5 ASP N N 15 121.772 0.3 . 1 . . . . 2 ASP N . 25173 1 6 . 1 1 6 6 THR H H 1 8.068 0.020 . 1 . . . . 3 THR H . 25173 1 7 . 1 1 6 6 THR C C 13 178.561 0.3 . 1 . . . . 3 THR C . 25173 1 8 . 1 1 6 6 THR CA C 13 59.564 0.3 . 1 . . . . 3 THR CA . 25173 1 9 . 1 1 6 6 THR CB C 13 69.776 0.3 . 1 . . . . 3 THR CB . 25173 1 10 . 1 1 6 6 THR N N 15 116.266 0.3 . 1 . . . . 3 THR N . 25173 1 11 . 1 1 8 8 ASN H H 1 8.487 0.020 . 1 . . . . 5 ASN H . 25173 1 12 . 1 1 8 8 ASN C C 13 175.995 0.3 . 1 . . . . 5 ASN C . 25173 1 13 . 1 1 8 8 ASN CA C 13 53.191 0.3 . 1 . . . . 5 ASN CA . 25173 1 14 . 1 1 8 8 ASN CB C 13 38.891 0.3 . 1 . . . . 5 ASN CB . 25173 1 15 . 1 1 8 8 ASN N N 15 119.127 0.3 . 1 . . . . 5 ASN N . 25173 1 16 . 1 1 9 9 LYS H H 1 8.327 0.020 . 1 . . . . 6 LYS H . 25173 1 17 . 1 1 9 9 LYS C C 13 174.989 0.3 . 1 . . . . 6 LYS C . 25173 1 18 . 1 1 9 9 LYS CA C 13 56.648 0.3 . 1 . . . . 6 LYS CA . 25173 1 19 . 1 1 9 9 LYS CB C 13 32.807 0.3 . 1 . . . . 6 LYS CB . 25173 1 20 . 1 1 9 9 LYS N N 15 122.355 0.3 . 1 . . . . 6 LYS N . 25173 1 21 . 1 1 10 10 ASP H H 1 8.340 0.020 . 1 . . . . 7 ASP H . 25173 1 22 . 1 1 10 10 ASP C C 13 175.485 0.3 . 1 . . . . 7 ASP C . 25173 1 23 . 1 1 10 10 ASP CA C 13 54.731 0.3 . 1 . . . . 7 ASP CA . 25173 1 24 . 1 1 10 10 ASP CB C 13 40.986 0.3 . 1 . . . . 7 ASP CB . 25173 1 25 . 1 1 10 10 ASP N N 15 121.223 0.3 . 1 . . . . 7 ASP N . 25173 1 26 . 1 1 11 11 ASP H H 1 8.134 0.020 . 1 . . . . 8 ASP H . 25173 1 27 . 1 1 11 11 ASP C C 13 175.001 0.3 . 1 . . . . 8 ASP C . 25173 1 28 . 1 1 11 11 ASP CA C 13 54.105 0.3 . 1 . . . . 8 ASP CA . 25173 1 29 . 1 1 11 11 ASP CB C 13 40.923 0.3 . 1 . . . . 8 ASP CB . 25173 1 30 . 1 1 11 11 ASP N N 15 121.045 0.3 . 1 . . . . 8 ASP N . 25173 1 31 . 1 1 12 12 SER H H 1 8.252 0.020 . 1 . . . . 9 SER H . 25173 1 32 . 1 1 12 12 SER C C 13 178.057 0.3 . 1 . . . . 9 SER C . 25173 1 33 . 1 1 12 12 SER CA C 13 59.023 0.3 . 1 . . . . 9 SER CA . 25173 1 34 . 1 1 12 12 SER CB C 13 63.739 0.3 . 1 . . . . 9 SER CB . 25173 1 35 . 1 1 12 12 SER N N 15 116.217 0.3 . 1 . . . . 9 SER N . 25173 1 36 . 1 1 13 13 ILE H H 1 8.033 0.020 . 1 . . . . 10 ILE H . 25173 1 37 . 1 1 13 13 ILE C C 13 176.164 0.3 . 1 . . . . 10 ILE C . 25173 1 38 . 1 1 13 13 ILE CA C 13 60.390 0.3 . 1 . . . . 10 ILE CA . 25173 1 39 . 1 1 13 13 ILE CB C 13 38.181 0.3 . 1 . . . . 10 ILE CB . 25173 1 40 . 1 1 13 13 ILE N N 15 122.590 0.3 . 1 . . . . 10 ILE N . 25173 1 41 . 1 1 14 14 ILE H H 1 8.841 0.020 . 1 . . . . 11 ILE H . 25173 1 42 . 1 1 14 14 ILE C C 13 177.132 0.3 . 1 . . . . 11 ILE C . 25173 1 43 . 1 1 14 14 ILE CA C 13 58.952 0.3 . 1 . . . . 11 ILE CA . 25173 1 44 . 1 1 14 14 ILE CB C 13 38.813 0.3 . 1 . . . . 11 ILE CB . 25173 1 45 . 1 1 14 14 ILE N N 15 128.761 0.3 . 1 . . . . 11 ILE N . 25173 1 46 . 1 1 15 15 ARG H H 1 8.239 0.020 . 1 . . . . 12 ARG H . 25173 1 47 . 1 1 15 15 ARG C C 13 175.411 0.3 . 1 . . . . 12 ARG C . 25173 1 48 . 1 1 15 15 ARG CA C 13 54.400 0.3 . 1 . . . . 12 ARG CA . 25173 1 49 . 1 1 15 15 ARG CB C 13 32.170 0.3 . 1 . . . . 12 ARG CB . 25173 1 50 . 1 1 15 15 ARG N N 15 124.725 0.3 . 1 . . . . 12 ARG N . 25173 1 51 . 1 1 16 16 PHE H H 1 8.882 0.020 . 1 . . . . 13 PHE H . 25173 1 52 . 1 1 16 16 PHE C C 13 178.935 0.3 . 1 . . . . 13 PHE C . 25173 1 53 . 1 1 16 16 PHE CA C 13 55.789 0.3 . 1 . . . . 13 PHE CA . 25173 1 54 . 1 1 16 16 PHE CB C 13 40.689 0.3 . 1 . . . . 13 PHE CB . 25173 1 55 . 1 1 16 16 PHE N N 15 121.996 0.3 . 1 . . . . 13 PHE N . 25173 1 56 . 1 1 17 17 SER H H 1 8.360 0.020 . 1 . . . . 14 SER H . 25173 1 57 . 1 1 17 17 SER C C 13 177.843 0.3 . 1 . . . . 14 SER C . 25173 1 58 . 1 1 17 17 SER CA C 13 57.620 0.3 . 1 . . . . 14 SER CA . 25173 1 59 . 1 1 17 17 SER CB C 13 64.556 0.3 . 1 . . . . 14 SER CB . 25173 1 60 . 1 1 17 17 SER N N 15 114.994 0.3 . 1 . . . . 14 SER N . 25173 1 61 . 1 1 18 18 VAL H H 1 8.584 0.020 . 1 . . . . 15 VAL H . 25173 1 62 . 1 1 18 18 VAL C C 13 178.107 0.3 . 1 . . . . 15 VAL C . 25173 1 63 . 1 1 18 18 VAL CA C 13 60.148 0.3 . 1 . . . . 15 VAL CA . 25173 1 64 . 1 1 18 18 VAL CB C 13 34.487 0.3 . 1 . . . . 15 VAL CB . 25173 1 65 . 1 1 18 18 VAL N N 15 122.898 0.3 . 1 . . . . 15 VAL N . 25173 1 66 . 1 1 19 19 SER H H 1 8.042 0.020 . 1 . . . . 16 SER H . 25173 1 67 . 1 1 19 19 SER CA C 13 56.599 0.3 . 1 . . . . 16 SER CA . 25173 1 68 . 1 1 19 19 SER CB C 13 64.537 0.3 . 1 . . . . 16 SER CB . 25173 1 69 . 1 1 19 19 SER N N 15 118.778 0.3 . 1 . . . . 16 SER N . 25173 1 70 . 1 1 21 21 GLN H H 1 8.681 0.020 . 1 . . . . 18 GLN H . 25173 1 71 . 1 1 21 21 GLN C C 13 173.616 0.3 . 1 . . . . 18 GLN C . 25173 1 72 . 1 1 21 21 GLN CA C 13 56.971 0.3 . 1 . . . . 18 GLN CA . 25173 1 73 . 1 1 21 21 GLN CB C 13 29.348 0.3 . 1 . . . . 18 GLN CB . 25173 1 74 . 1 1 21 21 GLN N N 15 121.560 0.3 . 1 . . . . 18 GLN N . 25173 1 75 . 1 1 22 22 GLN H H 1 8.854 0.020 . 1 . . . . 19 GLN H . 25173 1 76 . 1 1 22 22 GLN C C 13 174.588 0.3 . 1 . . . . 19 GLN C . 25173 1 77 . 1 1 22 22 GLN CA C 13 59.212 0.3 . 1 . . . . 19 GLN CA . 25173 1 78 . 1 1 22 22 GLN CB C 13 29.043 0.3 . 1 . . . . 19 GLN CB . 25173 1 79 . 1 1 22 22 GLN N N 15 123.427 0.3 . 1 . . . . 19 GLN N . 25173 1 80 . 1 1 23 23 ASN H H 1 8.821 0.020 . 1 . . . . 20 ASN H . 25173 1 81 . 1 1 23 23 ASN C C 13 173.871 0.3 . 1 . . . . 20 ASN C . 25173 1 82 . 1 1 23 23 ASN CA C 13 56.540 0.3 . 1 . . . . 20 ASN CA . 25173 1 83 . 1 1 23 23 ASN CB C 13 36.878 0.3 . 1 . . . . 20 ASN CB . 25173 1 84 . 1 1 23 23 ASN N N 15 114.623 0.3 . 1 . . . . 20 ASN N . 25173 1 85 . 1 1 24 24 LEU H H 1 7.162 0.020 . 1 . . . . 21 LEU H . 25173 1 86 . 1 1 24 24 LEU C C 13 173.263 0.3 . 1 . . . . 21 LEU C . 25173 1 87 . 1 1 24 24 LEU CA C 13 56.668 0.3 . 1 . . . . 21 LEU CA . 25173 1 88 . 1 1 24 24 LEU CB C 13 41.697 0.3 . 1 . . . . 21 LEU CB . 25173 1 89 . 1 1 24 24 LEU N N 15 120.999 0.3 . 1 . . . . 21 LEU N . 25173 1 90 . 1 1 25 25 LEU H H 1 7.722 0.020 . 1 . . . . 22 LEU H . 25173 1 91 . 1 1 25 25 LEU C C 13 173.200 0.3 . 1 . . . . 22 LEU C . 25173 1 92 . 1 1 25 25 LEU CA C 13 57.469 0.3 . 1 . . . . 22 LEU CA . 25173 1 93 . 1 1 25 25 LEU CB C 13 41.690 0.3 . 1 . . . . 22 LEU CB . 25173 1 94 . 1 1 25 25 LEU N N 15 121.623 0.3 . 1 . . . . 22 LEU N . 25173 1 95 . 1 1 26 26 ASP H H 1 8.549 0.020 . 1 . . . . 23 ASP H . 25173 1 96 . 1 1 26 26 ASP C C 13 172.348 0.3 . 1 . . . . 23 ASP C . 25173 1 97 . 1 1 26 26 ASP CA C 13 57.515 0.3 . 1 . . . . 23 ASP CA . 25173 1 98 . 1 1 26 26 ASP CB C 13 39.806 0.3 . 1 . . . . 23 ASP CB . 25173 1 99 . 1 1 26 26 ASP N N 15 118.184 0.3 . 1 . . . . 23 ASP N . 25173 1 100 . 1 1 27 27 GLU H H 1 7.241 0.020 . 1 . . . . 24 GLU H . 25173 1 101 . 1 1 27 27 GLU C C 13 171.712 0.3 . 1 . . . . 24 GLU C . 25173 1 102 . 1 1 27 27 GLU CA C 13 58.795 0.3 . 1 . . . . 24 GLU CA . 25173 1 103 . 1 1 27 27 GLU CB C 13 29.033 0.3 . 1 . . . . 24 GLU CB . 25173 1 104 . 1 1 27 27 GLU N N 15 119.480 0.3 . 1 . . . . 24 GLU N . 25173 1 105 . 1 1 32 32 ILE H H 1 8.627 0.020 . 1 . . . . 29 ILE H . 25173 1 106 . 1 1 32 32 ILE C C 13 172.037 0.3 . 1 . . . . 29 ILE C . 25173 1 107 . 1 1 32 32 ILE CA C 13 57.234 0.3 . 1 . . . . 29 ILE CA . 25173 1 108 . 1 1 32 32 ILE CB C 13 39.401 0.3 . 1 . . . . 29 ILE CB . 25173 1 109 . 1 1 32 32 ILE N N 15 119.342 0.3 . 1 . . . . 29 ILE N . 25173 1 110 . 1 1 33 33 ILE H H 1 7.906 0.020 . 1 . . . . 30 ILE H . 25173 1 111 . 1 1 33 33 ILE C C 13 173.914 0.3 . 1 . . . . 30 ILE C . 25173 1 112 . 1 1 33 33 ILE CA C 13 55.828 0.3 . 1 . . . . 30 ILE CA . 25173 1 113 . 1 1 33 33 ILE CB C 13 38.462 0.3 . 1 . . . . 30 ILE CB . 25173 1 114 . 1 1 33 33 ILE N N 15 118.940 0.3 . 1 . . . . 30 ILE N . 25173 1 115 . 1 1 34 34 LYS H H 1 7.976 0.020 . 1 . . . . 31 LYS H . 25173 1 116 . 1 1 34 34 LYS C C 13 173.126 0.3 . 1 . . . . 31 LYS C . 25173 1 117 . 1 1 34 34 LYS CA C 13 57.973 0.3 . 1 . . . . 31 LYS CA . 25173 1 118 . 1 1 34 34 LYS CB C 13 32.721 0.3 . 1 . . . . 31 LYS CB . 25173 1 119 . 1 1 34 34 LYS N N 15 120.485 0.3 . 1 . . . . 31 LYS N . 25173 1 120 . 1 1 35 35 ASN H H 1 7.922 0.020 . 1 . . . . 32 ASN H . 25173 1 121 . 1 1 35 35 ASN C C 13 176.109 0.3 . 1 . . . . 32 ASN C . 25173 1 122 . 1 1 35 35 ASN CA C 13 53.188 0.3 . 1 . . . . 32 ASN CA . 25173 1 123 . 1 1 35 35 ASN CB C 13 39.321 0.3 . 1 . . . . 32 ASN CB . 25173 1 124 . 1 1 35 35 ASN N N 15 113.532 0.3 . 1 . . . . 32 ASN N . 25173 1 125 . 1 1 36 36 GLY H H 1 7.710 0.020 . 1 . . . . 33 GLY H . 25173 1 126 . 1 1 36 36 GLY C C 13 176.187 0.3 . 1 . . . . 33 GLY C . 25173 1 127 . 1 1 36 36 GLY CA C 13 46.765 0.3 . 1 . . . . 33 GLY CA . 25173 1 128 . 1 1 36 36 GLY N N 15 108.140 0.3 . 1 . . . . 33 GLY N . 25173 1 129 . 1 1 37 37 TYR H H 1 8.017 0.020 . 1 . . . . 34 TYR H . 25173 1 130 . 1 1 37 37 TYR C C 13 175.460 0.3 . 1 . . . . 34 TYR C . 25173 1 131 . 1 1 37 37 TYR CA C 13 58.325 0.3 . 1 . . . . 34 TYR CA . 25173 1 132 . 1 1 37 37 TYR CB C 13 40.760 0.3 . 1 . . . . 34 TYR CB . 25173 1 133 . 1 1 37 37 TYR N N 15 118.637 0.3 . 1 . . . . 34 TYR N . 25173 1 134 . 1 1 38 38 SER H H 1 9.162 0.020 . 1 . . . . 35 SER H . 25173 1 135 . 1 1 38 38 SER C C 13 176.884 0.3 . 1 . . . . 35 SER C . 25173 1 136 . 1 1 38 38 SER CA C 13 59.501 0.3 . 1 . . . . 35 SER CA . 25173 1 137 . 1 1 38 38 SER CB C 13 64.375 0.3 . 1 . . . . 35 SER CB . 25173 1 138 . 1 1 38 38 SER N N 15 113.817 0.3 . 1 . . . . 35 SER N . 25173 1 139 . 1 1 39 39 SER H H 1 7.548 0.020 . 1 . . . . 36 SER H . 25173 1 140 . 1 1 39 39 SER C C 13 177.365 0.3 . 1 . . . . 36 SER C . 25173 1 141 . 1 1 39 39 SER CA C 13 57.073 0.3 . 1 . . . . 36 SER CA . 25173 1 142 . 1 1 39 39 SER CB C 13 66.110 0.3 . 1 . . . . 36 SER CB . 25173 1 143 . 1 1 39 39 SER N N 15 111.845 0.3 . 1 . . . . 36 SER N . 25173 1 144 . 1 1 40 40 ARG H H 1 8.961 0.020 . 1 . . . . 37 ARG H . 25173 1 145 . 1 1 40 40 ARG C C 13 173.296 0.3 . 1 . . . . 37 ARG C . 25173 1 146 . 1 1 40 40 ARG CA C 13 59.566 0.3 . 1 . . . . 37 ARG CA . 25173 1 147 . 1 1 40 40 ARG CB C 13 30.924 0.3 . 1 . . . . 37 ARG CB . 25173 1 148 . 1 1 40 40 ARG N N 15 120.793 0.3 . 1 . . . . 37 ARG N . 25173 1 149 . 1 1 43 43 LEU CA C 13 62.945 0.3 . 1 . . . . 40 LEU CA . 25173 1 150 . 1 1 43 43 LEU CB C 13 30.777 0.3 . 1 . . . . 40 LEU CB . 25173 1 151 . 1 1 43 43 LEU N N 15 112.841 0.3 . 1 . . . . 40 LEU N . 25173 1 152 . 1 1 44 44 VAL H H 1 7.683 0.020 . 1 . . . . 41 VAL H . 25173 1 153 . 1 1 44 44 VAL C C 13 173.974 0.3 . 1 . . . . 41 VAL C . 25173 1 154 . 1 1 44 44 VAL CA C 13 59.686 0.3 . 1 . . . . 41 VAL CA . 25173 1 155 . 1 1 44 44 VAL CB C 13 30.734 0.3 . 1 . . . . 41 VAL CB . 25173 1 156 . 1 1 44 44 VAL N N 15 120.540 0.3 . 1 . . . . 41 VAL N . 25173 1 157 . 1 1 45 45 ARG H H 1 6.965 0.020 . 1 . . . . 42 ARG H . 25173 1 158 . 1 1 45 45 ARG C C 13 173.237 0.3 . 1 . . . . 42 ARG C . 25173 1 159 . 1 1 45 45 ARG CA C 13 57.851 0.3 . 1 . . . . 42 ARG CA . 25173 1 160 . 1 1 45 45 ARG CB C 13 30.673 0.3 . 1 . . . . 42 ARG CB . 25173 1 161 . 1 1 45 45 ARG N N 15 118.425 0.3 . 1 . . . . 42 ARG N . 25173 1 162 . 1 1 46 46 ASP H H 1 7.718 0.020 . 1 . . . . 43 ASP H . 25173 1 163 . 1 1 46 46 ASP C C 13 172.661 0.3 . 1 . . . . 43 ASP C . 25173 1 164 . 1 1 46 46 ASP CA C 13 57.544 0.3 . 1 . . . . 43 ASP CA . 25173 1 165 . 1 1 46 46 ASP CB C 13 39.571 0.3 . 1 . . . . 43 ASP CB . 25173 1 166 . 1 1 46 46 ASP N N 15 119.353 0.3 . 1 . . . . 43 ASP N . 25173 1 167 . 1 1 47 47 MET H H 1 8.397 0.020 . 1 . . . . 44 MET H . 25173 1 168 . 1 1 47 47 MET C C 13 173.078 0.3 . 1 . . . . 44 MET C . 25173 1 169 . 1 1 47 47 MET CA C 13 59.955 0.3 . 1 . . . . 44 MET CA . 25173 1 170 . 1 1 47 47 MET CB C 13 33.269 0.3 . 1 . . . . 44 MET CB . 25173 1 171 . 1 1 47 47 MET N N 15 120.614 0.3 . 1 . . . . 44 MET N . 25173 1 172 . 1 1 49 49 ARG H H 1 8.447 0.020 . 1 . . . . 46 ARG H . 25173 1 173 . 1 1 49 49 ARG C C 13 172.874 0.3 . 1 . . . . 46 ARG C . 25173 1 174 . 1 1 49 49 ARG CA C 13 60.505 0.3 . 1 . . . . 46 ARG CA . 25173 1 175 . 1 1 49 49 ARG CB C 13 29.970 0.3 . 1 . . . . 46 ARG CB . 25173 1 176 . 1 1 49 49 ARG N N 15 118.724 0.3 . 1 . . . . 46 ARG N . 25173 1 177 . 1 1 50 50 GLU H H 1 8.005 0.020 . 1 . . . . 47 GLU H . 25173 1 178 . 1 1 50 50 GLU C C 13 172.490 0.3 . 1 . . . . 47 GLU C . 25173 1 179 . 1 1 50 50 GLU CA C 13 59.247 0.3 . 1 . . . . 47 GLU CA . 25173 1 180 . 1 1 50 50 GLU CB C 13 29.813 0.3 . 1 . . . . 47 GLU CB . 25173 1 181 . 1 1 50 50 GLU N N 15 116.650 0.3 . 1 . . . . 47 GLU N . 25173 1 182 . 1 1 51 51 LYS H H 1 7.795 0.020 . 1 . . . . 48 LYS H . 25173 1 183 . 1 1 51 51 LYS C C 13 172.888 0.3 . 1 . . . . 48 LYS C . 25173 1 184 . 1 1 51 51 LYS CA C 13 57.153 0.3 . 1 . . . . 48 LYS CA . 25173 1 185 . 1 1 51 51 LYS CB C 13 31.544 0.3 . 1 . . . . 48 LYS CB . 25173 1 186 . 1 1 51 51 LYS N N 15 118.338 0.3 . 1 . . . . 48 LYS N . 25173 1 187 . 1 1 52 52 LEU H H 1 8.161 0.020 . 1 . . . . 49 LEU H . 25173 1 188 . 1 1 52 52 LEU CA C 13 56.924 0.3 . 1 . . . . 49 LEU CA . 25173 1 189 . 1 1 52 52 LEU CB C 13 42.196 0.3 . 1 . . . . 49 LEU CB . 25173 1 190 . 1 1 52 52 LEU N N 15 118.191 0.3 . 1 . . . . 49 LEU N . 25173 1 191 . 1 1 53 53 VAL H H 1 7.643 0.020 . 1 . . . . 50 VAL H . 25173 1 192 . 1 1 53 53 VAL C C 13 173.990 0.3 . 1 . . . . 50 VAL C . 25173 1 193 . 1 1 53 53 VAL CA C 13 63.828 0.3 . 1 . . . . 50 VAL CA . 25173 1 194 . 1 1 53 53 VAL CB C 13 32.040 0.3 . 1 . . . . 50 VAL CB . 25173 1 195 . 1 1 53 53 VAL N N 15 116.712 0.3 . 1 . . . . 50 VAL N . 25173 1 196 . 1 1 54 54 GLU H H 1 7.893 0.020 . 1 . . . . 51 GLU H . 25173 1 197 . 1 1 54 54 GLU C C 13 174.410 0.3 . 1 . . . . 51 GLU C . 25173 1 198 . 1 1 54 54 GLU CA C 13 57.585 0.3 . 1 . . . . 51 GLU CA . 25173 1 199 . 1 1 54 54 GLU CB C 13 30.045 0.3 . 1 . . . . 51 GLU CB . 25173 1 200 . 1 1 54 54 GLU N N 15 122.162 0.3 . 1 . . . . 51 GLU N . 25173 1 201 . 1 1 56 56 ASN H H 1 8.100 0.020 . 1 . . . . 53 ASN H . 25173 1 202 . 1 1 56 56 ASN C C 13 176.219 0.3 . 1 . . . . 53 ASN C . 25173 1 203 . 1 1 56 56 ASN CA C 13 53.614 0.3 . 1 . . . . 53 ASN CA . 25173 1 204 . 1 1 56 56 ASN CB C 13 38.569 0.3 . 1 . . . . 53 ASN CB . 25173 1 205 . 1 1 56 56 ASN N N 15 117.936 0.3 . 1 . . . . 53 ASN N . 25173 1 206 . 1 1 57 57 TRP H H 1 8.075 0.020 . 1 . . . . 54 TRP H . 25173 1 207 . 1 1 57 57 TRP C C 13 175.298 0.3 . 1 . . . . 54 TRP C . 25173 1 208 . 1 1 57 57 TRP CA C 13 57.853 0.3 . 1 . . . . 54 TRP CA . 25173 1 209 . 1 1 57 57 TRP CB C 13 29.355 0.3 . 1 . . . . 54 TRP CB . 25173 1 210 . 1 1 57 57 TRP N N 15 121.709 0.3 . 1 . . . . 54 TRP N . 25173 1 211 . 1 1 58 58 ALA H H 1 7.926 0.020 . 1 . . . . 55 ALA H . 25173 1 212 . 1 1 58 58 ALA C C 13 174.112 0.3 . 1 . . . . 55 ALA C . 25173 1 213 . 1 1 58 58 ALA CA C 13 52.427 0.3 . 1 . . . . 55 ALA CA . 25173 1 214 . 1 1 58 58 ALA CB C 13 19.402 0.3 . 1 . . . . 55 ALA CB . 25173 1 215 . 1 1 58 58 ALA N N 15 125.297 0.3 . 1 . . . . 55 ALA N . 25173 1 216 . 1 1 59 59 GLU H H 1 7.975 0.020 . 1 . . . . 56 GLU H . 25173 1 217 . 1 1 59 59 GLU C C 13 175.227 0.3 . 1 . . . . 56 GLU C . 25173 1 218 . 1 1 59 59 GLU CA C 13 56.533 0.3 . 1 . . . . 56 GLU CA . 25173 1 219 . 1 1 59 59 GLU CB C 13 30.275 0.3 . 1 . . . . 56 GLU CB . 25173 1 220 . 1 1 59 59 GLU N N 15 119.652 0.3 . 1 . . . . 56 GLU N . 25173 1 221 . 1 1 60 60 ASP H H 1 8.168 0.020 . 1 . . . . 57 ASP H . 25173 1 222 . 1 1 60 60 ASP C C 13 175.933 0.3 . 1 . . . . 57 ASP C . 25173 1 223 . 1 1 60 60 ASP CA C 13 54.263 0.3 . 1 . . . . 57 ASP CA . 25173 1 224 . 1 1 60 60 ASP CB C 13 41.143 0.3 . 1 . . . . 57 ASP CB . 25173 1 225 . 1 1 60 60 ASP N N 15 120.719 0.3 . 1 . . . . 57 ASP N . 25173 1 226 . 1 1 61 61 ASN H H 1 8.249 0.020 . 1 . . . . 58 ASN H . 25173 1 227 . 1 1 61 61 ASN C C 13 178.152 0.3 . 1 . . . . 58 ASN C . 25173 1 228 . 1 1 61 61 ASN CA C 13 51.213 0.3 . 1 . . . . 58 ASN CA . 25173 1 229 . 1 1 61 61 ASN CB C 13 39.042 0.3 . 1 . . . . 58 ASN CB . 25173 1 230 . 1 1 61 61 ASN N N 15 119.919 0.3 . 1 . . . . 58 ASN N . 25173 1 231 . 1 1 63 63 ASN H H 1 8.387 0.020 . 1 . . . . 60 ASN H . 25173 1 232 . 1 1 63 63 ASN C C 13 177.325 0.3 . 1 . . . . 60 ASN C . 25173 1 233 . 1 1 63 63 ASN CA C 13 53.251 0.3 . 1 . . . . 60 ASN CA . 25173 1 234 . 1 1 63 63 ASN CB C 13 39.312 0.3 . 1 . . . . 60 ASN CB . 25173 1 235 . 1 1 63 63 ASN N N 15 118.699 0.3 . 1 . . . . 60 ASN N . 25173 1 236 . 1 1 64 64 ASP H H 1 7.763 0.020 . 1 . . . . 61 ASP H . 25173 1 237 . 1 1 64 64 ASP C C 13 170.514 0.3 . 1 . . . . 61 ASP C . 25173 1 238 . 1 1 64 64 ASP CA C 13 55.899 0.3 . 1 . . . . 61 ASP CA . 25173 1 239 . 1 1 64 64 ASP CB C 13 42.181 0.3 . 1 . . . . 61 ASP CB . 25173 1 240 . 1 1 64 64 ASP N N 15 126.020 0.3 . 1 . . . . 61 ASP N . 25173 1 stop_ save_