data_18494 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18494 _Entry.Title ; Assignment of the -Helical Membrane Protein TM0026 from Thermotoga maritima. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-30 _Entry.Accession_date 2012-05-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone 1H-, 13C- and 15N-NMR assignment of the -Helical Membrane Protein TM0026 from Thermotoga maritima.' _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 Brett Kroncke . . . 18494 2 Linda Columbus . . . 18494 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18494 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 18494 '15N chemical shifts' 59 18494 '1H chemical shifts' 59 18494 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-24 2012-05-31 update BMRB 'update entry citation' 18494 1 . . 2013-01-03 2012-05-31 original author 'original release' 18494 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18494 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23011877 _Citation.Full_citation . _Citation.Title 'Backbone 1H, 13C and 15N resonance assignments of the -helical membrane protein TM0026 from Thermotoga maritima.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _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 203 _Citation.Page_last 206 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brett Kroncke . M. . 18494 1 2 Linda Columbus . . . 18494 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18494 _Assembly.ID 1 _Assembly.Name 'TM0026 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TM0026 monomer' 1 $TM0026 A . yes native no no . . . 18494 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM0026 _Entity.Sf_category entity _Entity.Sf_framecode TM0026 _Entity.Entry_ID 18494 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TM0026 _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 ; MGSDKIHHHHHHMFTKAVLS IFSWALVLELIVLFYYLWRG LRPVEFYLNLGLLGLTVPFL VFLVVREKKKRREEDDGKDR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-12 represent a non-native affinity tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _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 9576.3 _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 yes REF NP_227842 . TM0026 . . . . . . . . . . . . . . 18494 1 2 no GB AAD35120 . "hypothetical protein TM_0026 [Thermotoga maritima MSB8]" . . . . . 85.00 68 100.00 100.00 1.06e-38 . . . . 18494 1 3 no GB ABQ46915 . "hypothetical protein Tpet_0897 [Thermotoga petrophila RKU-1]" . . . . . 85.00 68 97.06 100.00 2.12e-38 . . . . 18494 1 4 no GB ACB09270 . "conserved hypothetical protein [Thermotoga sp. RQ2]" . . . . . 85.00 68 100.00 100.00 1.06e-38 . . . . 18494 1 5 no GB ADA66753 . "conserved hypothetical protein [Thermotoga naphthophila RKU-10]" . . . . . 85.00 68 98.53 98.53 4.30e-38 . . . . 18494 1 6 no GB AGL48949 . "hypothetical protein Tmari_0023 [Thermotoga maritima MSB8]" . . . . . 85.00 68 100.00 100.00 1.06e-38 . . . . 18494 1 7 no REF NP_227842 . "hypothetical protein TM0026 [Thermotoga maritima MSB8]" . . . . . 85.00 68 100.00 100.00 1.06e-38 . . . . 18494 1 8 no REF WP_004082479 . "MULTISPECIES: hypothetical protein [Thermotoga]" . . . . . 85.00 68 100.00 100.00 1.06e-38 . . . . 18494 1 9 no REF WP_011943474 . "hypothetical protein [Thermotoga petrophila]" . . . . . 85.00 68 97.06 100.00 2.12e-38 . . . . 18494 1 10 no REF WP_012896089 . "hypothetical protein [Thermotoga naphthophila]" . . . . . 85.00 68 98.53 98.53 4.30e-38 . . . . 18494 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Unknown 18494 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 . MET . 18494 1 2 . GLY . 18494 1 3 . SER . 18494 1 4 . ASP . 18494 1 5 . LYS . 18494 1 6 . ILE . 18494 1 7 . HIS . 18494 1 8 . HIS . 18494 1 9 . HIS . 18494 1 10 . HIS . 18494 1 11 . HIS . 18494 1 12 . HIS . 18494 1 13 . MET . 18494 1 14 2 PHE . 18494 1 15 3 THR . 18494 1 16 4 LYS . 18494 1 17 5 ALA . 18494 1 18 6 VAL . 18494 1 19 7 LEU . 18494 1 20 8 SER . 18494 1 21 9 ILE . 18494 1 22 10 PHE . 18494 1 23 11 SER . 18494 1 24 12 TRP . 18494 1 25 13 ALA . 18494 1 26 14 LEU . 18494 1 27 15 VAL . 18494 1 28 16 LEU . 18494 1 29 17 GLU . 18494 1 30 18 LEU . 18494 1 31 19 ILE . 18494 1 32 20 VAL . 18494 1 33 21 LEU . 18494 1 34 22 PHE . 18494 1 35 23 TYR . 18494 1 36 24 TYR . 18494 1 37 25 LEU . 18494 1 38 26 TRP . 18494 1 39 27 ARG . 18494 1 40 28 GLY . 18494 1 41 29 LEU . 18494 1 42 30 ARG . 18494 1 43 31 PRO . 18494 1 44 32 VAL . 18494 1 45 33 GLU . 18494 1 46 34 PHE . 18494 1 47 35 TYR . 18494 1 48 36 LEU . 18494 1 49 37 ASN . 18494 1 50 38 LEU . 18494 1 51 39 GLY . 18494 1 52 40 LEU . 18494 1 53 41 LEU . 18494 1 54 42 GLY . 18494 1 55 43 LEU . 18494 1 56 44 THR . 18494 1 57 45 VAL . 18494 1 58 46 PRO . 18494 1 59 47 PHE . 18494 1 60 48 LEU . 18494 1 61 49 VAL . 18494 1 62 50 PHE . 18494 1 63 51 LEU . 18494 1 64 52 VAL . 18494 1 65 53 VAL . 18494 1 66 54 ARG . 18494 1 67 55 GLU . 18494 1 68 56 LYS . 18494 1 69 57 LYS . 18494 1 70 58 LYS . 18494 1 71 59 ARG . 18494 1 72 60 ARG . 18494 1 73 61 GLU . 18494 1 74 62 GLU . 18494 1 75 63 ASP . 18494 1 76 64 ASP . 18494 1 77 65 GLY . 18494 1 78 66 LYS . 18494 1 79 67 ASP . 18494 1 80 68 ARG . 18494 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 . MET 1 1 18494 1 . GLY 2 2 18494 1 . SER 3 3 18494 1 . ASP 4 4 18494 1 . LYS 5 5 18494 1 . ILE 6 6 18494 1 . HIS 7 7 18494 1 . HIS 8 8 18494 1 . HIS 9 9 18494 1 . HIS 10 10 18494 1 . HIS 11 11 18494 1 . HIS 12 12 18494 1 . MET 13 13 18494 1 . PHE 14 14 18494 1 . THR 15 15 18494 1 . LYS 16 16 18494 1 . ALA 17 17 18494 1 . VAL 18 18 18494 1 . LEU 19 19 18494 1 . SER 20 20 18494 1 . ILE 21 21 18494 1 . PHE 22 22 18494 1 . SER 23 23 18494 1 . TRP 24 24 18494 1 . ALA 25 25 18494 1 . LEU 26 26 18494 1 . VAL 27 27 18494 1 . LEU 28 28 18494 1 . GLU 29 29 18494 1 . LEU 30 30 18494 1 . ILE 31 31 18494 1 . VAL 32 32 18494 1 . LEU 33 33 18494 1 . PHE 34 34 18494 1 . TYR 35 35 18494 1 . TYR 36 36 18494 1 . LEU 37 37 18494 1 . TRP 38 38 18494 1 . ARG 39 39 18494 1 . GLY 40 40 18494 1 . LEU 41 41 18494 1 . ARG 42 42 18494 1 . PRO 43 43 18494 1 . VAL 44 44 18494 1 . GLU 45 45 18494 1 . PHE 46 46 18494 1 . TYR 47 47 18494 1 . LEU 48 48 18494 1 . ASN 49 49 18494 1 . LEU 50 50 18494 1 . GLY 51 51 18494 1 . LEU 52 52 18494 1 . LEU 53 53 18494 1 . GLY 54 54 18494 1 . LEU 55 55 18494 1 . THR 56 56 18494 1 . VAL 57 57 18494 1 . PRO 58 58 18494 1 . PHE 59 59 18494 1 . LEU 60 60 18494 1 . VAL 61 61 18494 1 . PHE 62 62 18494 1 . LEU 63 63 18494 1 . VAL 64 64 18494 1 . VAL 65 65 18494 1 . ARG 66 66 18494 1 . GLU 67 67 18494 1 . LYS 68 68 18494 1 . LYS 69 69 18494 1 . LYS 70 70 18494 1 . ARG 71 71 18494 1 . ARG 72 72 18494 1 . GLU 73 73 18494 1 . GLU 74 74 18494 1 . ASP 75 75 18494 1 . ASP 76 76 18494 1 . GLY 77 77 18494 1 . LYS 78 78 18494 1 . ASP 79 79 18494 1 . ARG 80 80 18494 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 18494 _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 $TM0026 . 2336 organism . 'Thermotoga Maritima' thermotogales . . Bacteria Thermotoga Thermotoga Maritima . . . . . . . . . . . . . . . . . . . . . 18494 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 18494 _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 $TM0026 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' RIL . . . . . . . . . . . . . . pET25b . . . . . . 18494 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18494 _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 TM0026 '[U-100% 13C]; [U-100% 15N]; [U-95% 2H]' . . 1 $TM0026 . . 500 . . mM 100 . . . 18494 1 2 H2O 'natural abundance' . . . . . . 90 . . % 100 . . . 18494 1 3 D2O 'natural abundance' . . . . . . 10 . . % 100 . . . 18494 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 18494 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 0.1 pH 18494 1 pressure 1 . atm 18494 1 temperature 273 . K 18494 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18494 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18494 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18494 1 'Keller and Wuthrich' . . 18494 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18494 1 collection 18494 1 processing 18494 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 18494 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18494 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18494 _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 AMX . 600 . . . 18494 1 2 spectrometer_2 Bruker AMX . 800 . . . 18494 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 18494 _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 . . . . . . . . . . . . . . . . 18494 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18494 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18494 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18494 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18494 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18494 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18494 1 8 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18494 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 18494 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 other . . . . . . . . 18494 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 other . . . . . . . . 18494 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 other . . . . . . . . 18494 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 18494 _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' . . . 18494 1 2 '3D HNCO' . . . 18494 1 3 '3D HNCA' . . . 18494 1 4 '3D HNCACB' . . . 18494 1 5 '3D HCACO' . . . 18494 1 6 '3D HN(CO)CA' . . . 18494 1 7 '3D 1H-15N NOESY' . . . 18494 1 8 '3D HN(COCA)CB' . . . 18494 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 14 14 PHE H H 1 8.390 0.001 . 1 . . . . 2 PHE H . 18494 1 2 . 1 1 14 14 PHE C C 13 176.592 0.100 . 1 . . . . 2 PHE C . 18494 1 3 . 1 1 14 14 PHE CA C 13 59.820 0.100 . 1 . . . . 2 PHE CA . 18494 1 4 . 1 1 14 14 PHE CB C 13 38.247 0.100 . 1 . . . . 2 PHE CB . 18494 1 5 . 1 1 14 14 PHE N N 15 122.026 0.010 . 1 . . . . 2 PHE N . 18494 1 6 . 1 1 15 15 THR H H 1 8.034 0.001 . 1 . . . . 3 THR H . 18494 1 7 . 1 1 15 15 THR C C 13 176.276 0.100 . 1 . . . . 3 THR C . 18494 1 8 . 1 1 15 15 THR CA C 13 65.286 0.100 . 1 . . . . 3 THR CA . 18494 1 9 . 1 1 15 15 THR CB C 13 68.212 0.100 . 1 . . . . 3 THR CB . 18494 1 10 . 1 1 15 15 THR N N 15 115.661 0.010 . 1 . . . . 3 THR N . 18494 1 11 . 1 1 16 16 LYS H H 1 8.044 0.001 . 1 . . . . 4 LYS H . 18494 1 12 . 1 1 16 16 LYS C C 13 178.718 0.100 . 1 . . . . 4 LYS C . 18494 1 13 . 1 1 16 16 LYS CA C 13 58.845 0.100 . 1 . . . . 4 LYS CA . 18494 1 14 . 1 1 16 16 LYS CB C 13 31.436 0.100 . 1 . . . . 4 LYS CB . 18494 1 15 . 1 1 16 16 LYS N N 15 122.782 0.010 . 1 . . . . 4 LYS N . 18494 1 16 . 1 1 17 17 ALA H H 1 8.006 0.001 . 1 . . . . 5 ALA H . 18494 1 17 . 1 1 17 17 ALA C C 13 179.537 0.100 . 1 . . . . 5 ALA C . 18494 1 18 . 1 1 17 17 ALA CA C 13 54.713 0.100 . 1 . . . . 5 ALA CA . 18494 1 19 . 1 1 17 17 ALA CB C 13 17.836 0.100 . 1 . . . . 5 ALA CB . 18494 1 20 . 1 1 17 17 ALA N N 15 124.638 0.010 . 1 . . . . 5 ALA N . 18494 1 21 . 1 1 18 18 VAL H H 1 7.996 0.001 . 1 . . . . 6 VAL H . 18494 1 22 . 1 1 18 18 VAL C C 13 177.540 0.100 . 1 . . . . 6 VAL C . 18494 1 23 . 1 1 18 18 VAL CA C 13 66.524 0.100 . 1 . . . . 6 VAL CA . 18494 1 24 . 1 1 18 18 VAL CB C 13 30.763 0.100 . 1 . . . . 6 VAL CB . 18494 1 25 . 1 1 18 18 VAL N N 15 119.370 0.010 . 1 . . . . 6 VAL N . 18494 1 26 . 1 1 19 19 LEU H H 1 8.221 0.001 . 1 . . . . 7 LEU H . 18494 1 27 . 1 1 19 19 LEU C C 13 179.980 0.100 . 1 . . . . 7 LEU C . 18494 1 28 . 1 1 19 19 LEU CA C 13 58.332 0.100 . 1 . . . . 7 LEU CA . 18494 1 29 . 1 1 19 19 LEU CB C 13 40.837 0.100 . 1 . . . . 7 LEU CB . 18494 1 30 . 1 1 19 19 LEU N N 15 122.767 0.010 . 1 . . . . 7 LEU N . 18494 1 31 . 1 1 20 20 SER H H 1 8.063 0.001 . 1 . . . . 8 SER H . 18494 1 32 . 1 1 20 20 SER C C 13 179.867 0.100 . 1 . . . . 8 SER C . 18494 1 33 . 1 1 20 20 SER CA C 13 62.554 0.100 . 1 . . . . 8 SER CA . 18494 1 34 . 1 1 20 20 SER CB C 13 62.904 0.100 . 1 . . . . 8 SER CB . 18494 1 35 . 1 1 20 20 SER N N 15 118.649 0.010 . 1 . . . . 8 SER N . 18494 1 36 . 1 1 22 22 PHE H H 1 8.352 0.001 . 1 . . . . 10 PHE H . 18494 1 37 . 1 1 22 22 PHE C C 13 177.361 0.100 . 1 . . . . 10 PHE C . 18494 1 38 . 1 1 22 22 PHE CA C 13 62.256 0.100 . 1 . . . . 10 PHE CA . 18494 1 39 . 1 1 22 22 PHE CB C 13 38.273 0.100 . 1 . . . . 10 PHE CB . 18494 1 40 . 1 1 22 22 PHE N N 15 117.907 0.010 . 1 . . . . 10 PHE N . 18494 1 41 . 1 1 23 23 SER H H 1 8.173 0.001 . 1 . . . . 11 SER H . 18494 1 42 . 1 1 23 23 SER C C 13 177.147 0.100 . 1 . . . . 11 SER C . 18494 1 43 . 1 1 23 23 SER CA C 13 63.051 0.100 . 1 . . . . 11 SER CA . 18494 1 44 . 1 1 23 23 SER N N 15 119.168 0.010 . 1 . . . . 11 SER N . 18494 1 45 . 1 1 25 25 ALA H H 1 8.452 0.001 . 1 . . . . 13 ALA H . 18494 1 46 . 1 1 25 25 ALA C C 13 178.522 0.100 . 1 . . . . 13 ALA C . 18494 1 47 . 1 1 25 25 ALA CA C 13 55.393 0.100 . 1 . . . . 13 ALA CA . 18494 1 48 . 1 1 25 25 ALA CB C 13 16.369 0.100 . 1 . . . . 13 ALA CB . 18494 1 49 . 1 1 25 25 ALA N N 15 122.683 0.010 . 1 . . . . 13 ALA N . 18494 1 50 . 1 1 26 26 LEU H H 1 7.822 0.001 . 1 . . . . 14 LEU H . 18494 1 51 . 1 1 26 26 LEU C C 13 178.287 0.100 . 1 . . . . 14 LEU C . 18494 1 52 . 1 1 26 26 LEU CA C 13 57.329 0.100 . 1 . . . . 14 LEU CA . 18494 1 53 . 1 1 26 26 LEU CB C 13 40.018 0.100 . 1 . . . . 14 LEU CB . 18494 1 54 . 1 1 26 26 LEU N N 15 119.548 0.010 . 1 . . . . 14 LEU N . 18494 1 55 . 1 1 27 27 VAL H H 1 7.478 0.001 . 1 . . . . 15 VAL H . 18494 1 56 . 1 1 27 27 VAL C C 13 177.415 0.100 . 1 . . . . 15 VAL C . 18494 1 57 . 1 1 27 27 VAL CA C 13 67.313 0.100 . 1 . . . . 15 VAL CA . 18494 1 58 . 1 1 27 27 VAL CB C 13 30.414 0.100 . 1 . . . . 15 VAL CB . 18494 1 59 . 1 1 27 27 VAL N N 15 119.276 0.010 . 1 . . . . 15 VAL N . 18494 1 60 . 1 1 28 28 LEU H H 1 8.115 0.001 . 1 . . . . 16 LEU H . 18494 1 61 . 1 1 28 28 LEU C C 13 178.339 0.100 . 1 . . . . 16 LEU C . 18494 1 62 . 1 1 28 28 LEU CA C 13 58.276 0.100 . 1 . . . . 16 LEU CA . 18494 1 63 . 1 1 28 28 LEU CB C 13 40.767 0.100 . 1 . . . . 16 LEU CB . 18494 1 64 . 1 1 28 28 LEU N N 15 120.648 0.010 . 1 . . . . 16 LEU N . 18494 1 65 . 1 1 29 29 GLU H H 1 8.709 0.001 . 1 . . . . 17 GLU H . 18494 1 66 . 1 1 29 29 GLU C C 13 181.405 0.100 . 1 . . . . 17 GLU C . 18494 1 67 . 1 1 29 29 GLU CA C 13 57.581 0.100 . 1 . . . . 17 GLU CA . 18494 1 68 . 1 1 29 29 GLU CB C 13 27.758 0.100 . 1 . . . . 17 GLU CB . 18494 1 69 . 1 1 29 29 GLU N N 15 119.399 0.010 . 1 . . . . 17 GLU N . 18494 1 70 . 1 1 30 30 LEU H H 1 8.476 0.001 . 1 . . . . 18 LEU H . 18494 1 71 . 1 1 30 30 LEU C C 13 178.138 0.100 . 1 . . . . 18 LEU C . 18494 1 72 . 1 1 30 30 LEU CA C 13 57.532 0.100 . 1 . . . . 18 LEU CA . 18494 1 73 . 1 1 30 30 LEU CB C 13 40.365 0.100 . 1 . . . . 18 LEU CB . 18494 1 74 . 1 1 30 30 LEU N N 15 122.024 0.010 . 1 . . . . 18 LEU N . 18494 1 75 . 1 1 31 31 ILE H H 1 8.243 0.001 . 1 . . . . 19 ILE H . 18494 1 76 . 1 1 31 31 ILE C C 13 177.514 0.100 . 1 . . . . 19 ILE C . 18494 1 77 . 1 1 31 31 ILE CA C 13 66.035 0.100 . 1 . . . . 19 ILE CA . 18494 1 78 . 1 1 31 31 ILE CB C 13 36.546 0.100 . 1 . . . . 19 ILE CB . 18494 1 79 . 1 1 31 31 ILE N N 15 122.464 0.010 . 1 . . . . 19 ILE N . 18494 1 80 . 1 1 32 32 VAL H H 1 8.249 0.001 . 1 . . . . 20 VAL H . 18494 1 81 . 1 1 32 32 VAL C C 13 177.328 0.100 . 1 . . . . 20 VAL C . 18494 1 82 . 1 1 32 32 VAL CA C 13 67.104 0.100 . 1 . . . . 20 VAL CA . 18494 1 83 . 1 1 32 32 VAL CB C 13 30.324 0.100 . 1 . . . . 20 VAL CB . 18494 1 84 . 1 1 32 32 VAL N N 15 121.990 0.010 . 1 . . . . 20 VAL N . 18494 1 85 . 1 1 33 33 LEU H H 1 7.977 0.001 . 1 . . . . 21 LEU H . 18494 1 86 . 1 1 33 33 LEU C C 13 178.513 0.100 . 1 . . . . 21 LEU C . 18494 1 87 . 1 1 33 33 LEU CA C 13 58.446 0.100 . 1 . . . . 21 LEU CA . 18494 1 88 . 1 1 33 33 LEU CB C 13 40.683 0.100 . 1 . . . . 21 LEU CB . 18494 1 89 . 1 1 33 33 LEU N N 15 120.890 0.010 . 1 . . . . 21 LEU N . 18494 1 90 . 1 1 34 34 PHE H H 1 8.916 0.001 . 1 . . . . 22 PHE H . 18494 1 91 . 1 1 34 34 PHE C C 13 177.563 0.100 . 1 . . . . 22 PHE C . 18494 1 92 . 1 1 34 34 PHE CA C 13 60.699 0.100 . 1 . . . . 22 PHE CA . 18494 1 93 . 1 1 34 34 PHE CB C 13 37.430 0.100 . 1 . . . . 22 PHE CB . 18494 1 94 . 1 1 34 34 PHE N N 15 119.485 0.010 . 1 . . . . 22 PHE N . 18494 1 95 . 1 1 35 35 TYR H H 1 8.927 0.001 . 1 . . . . 23 TYR H . 18494 1 96 . 1 1 35 35 TYR C C 13 177.282 0.100 . 1 . . . . 23 TYR C . 18494 1 97 . 1 1 35 35 TYR CA C 13 62.496 0.100 . 1 . . . . 23 TYR CA . 18494 1 98 . 1 1 35 35 TYR CB C 13 37.464 0.100 . 1 . . . . 23 TYR CB . 18494 1 99 . 1 1 35 35 TYR N N 15 123.275 0.010 . 1 . . . . 23 TYR N . 18494 1 100 . 1 1 36 36 TYR H H 1 8.354 0.001 . 1 . . . . 24 TYR H . 18494 1 101 . 1 1 36 36 TYR C C 13 180.583 0.100 . 1 . . . . 24 TYR C . 18494 1 102 . 1 1 36 36 TYR CA C 13 62.041 0.100 . 1 . . . . 24 TYR CA . 18494 1 103 . 1 1 36 36 TYR CB C 13 38.027 0.100 . 1 . . . . 24 TYR CB . 18494 1 104 . 1 1 36 36 TYR N N 15 119.803 0.010 . 1 . . . . 24 TYR N . 18494 1 105 . 1 1 37 37 LEU H H 1 9.095 0.001 . 1 . . . . 25 LEU H . 18494 1 106 . 1 1 37 37 LEU C C 13 179.776 0.100 . 1 . . . . 25 LEU C . 18494 1 107 . 1 1 37 37 LEU CA C 13 57.321 0.100 . 1 . . . . 25 LEU CA . 18494 1 108 . 1 1 37 37 LEU CB C 13 40.848 0.100 . 1 . . . . 25 LEU CB . 18494 1 109 . 1 1 37 37 LEU N N 15 122.400 0.010 . 1 . . . . 25 LEU N . 18494 1 110 . 1 1 38 38 TRP H H 1 8.959 0.001 . 1 . . . . 26 TRP H . 18494 1 111 . 1 1 38 38 TRP C C 13 177.602 0.100 . 1 . . . . 26 TRP C . 18494 1 112 . 1 1 38 38 TRP CA C 13 59.981 0.100 . 1 . . . . 26 TRP CA . 18494 1 113 . 1 1 38 38 TRP CB C 13 28.212 0.100 . 1 . . . . 26 TRP CB . 18494 1 114 . 1 1 38 38 TRP N N 15 123.657 0.010 . 1 . . . . 26 TRP N . 18494 1 115 . 1 1 39 39 ARG H H 1 8.211 0.001 . 1 . . . . 27 ARG H . 18494 1 116 . 1 1 39 39 ARG C C 13 177.260 0.100 . 1 . . . . 27 ARG C . 18494 1 117 . 1 1 39 39 ARG CA C 13 56.037 0.100 . 1 . . . . 27 ARG CA . 18494 1 118 . 1 1 39 39 ARG CB C 13 29.709 0.100 . 1 . . . . 27 ARG CB . 18494 1 119 . 1 1 39 39 ARG N N 15 115.605 0.010 . 1 . . . . 27 ARG N . 18494 1 120 . 1 1 40 40 GLY H H 1 7.923 0.001 . 1 . . . . 28 GLY H . 18494 1 121 . 1 1 40 40 GLY C C 13 173.978 0.100 . 1 . . . . 28 GLY C . 18494 1 122 . 1 1 40 40 GLY CA C 13 45.936 0.100 . 1 . . . . 28 GLY CA . 18494 1 123 . 1 1 40 40 GLY N N 15 110.088 0.010 . 1 . . . . 28 GLY N . 18494 1 124 . 1 1 41 41 LEU H H 1 7.228 0.001 . 1 . . . . 29 LEU H . 18494 1 125 . 1 1 41 41 LEU C C 13 176.172 0.100 . 1 . . . . 29 LEU C . 18494 1 126 . 1 1 41 41 LEU CA C 13 53.414 0.100 . 1 . . . . 29 LEU CA . 18494 1 127 . 1 1 41 41 LEU CB C 13 44.514 0.100 . 1 . . . . 29 LEU CB . 18494 1 128 . 1 1 41 41 LEU N N 15 120.992 0.010 . 1 . . . . 29 LEU N . 18494 1 129 . 1 1 42 42 ARG H H 1 8.586 0.001 . 1 . . . . 30 ARG H . 18494 1 130 . 1 1 42 42 ARG C C 13 171.971 0.100 . 1 . . . . 30 ARG C . 18494 1 131 . 1 1 42 42 ARG CA C 13 51.582 0.100 . 1 . . . . 30 ARG CA . 18494 1 132 . 1 1 42 42 ARG CB C 13 29.801 0.100 . 1 . . . . 30 ARG CB . 18494 1 133 . 1 1 42 42 ARG N N 15 122.231 0.010 . 1 . . . . 30 ARG N . 18494 1 134 . 1 1 44 44 VAL H H 1 8.966 0.001 . 1 . . . . 32 VAL H . 18494 1 135 . 1 1 44 44 VAL C C 13 178.157 0.100 . 1 . . . . 32 VAL C . 18494 1 136 . 1 1 44 44 VAL CA C 13 66.896 0.100 . 1 . . . . 32 VAL CA . 18494 1 137 . 1 1 44 44 VAL CB C 13 31.110 0.100 . 1 . . . . 32 VAL CB . 18494 1 138 . 1 1 44 44 VAL N N 15 122.841 0.010 . 1 . . . . 32 VAL N . 18494 1 139 . 1 1 45 45 GLU H H 1 10.408 0.001 . 1 . . . . 33 GLU H . 18494 1 140 . 1 1 45 45 GLU C C 13 178.070 0.100 . 1 . . . . 33 GLU C . 18494 1 141 . 1 1 45 45 GLU CA C 13 61.578 0.100 . 1 . . . . 33 GLU CA . 18494 1 142 . 1 1 45 45 GLU CB C 13 28.371 0.100 . 1 . . . . 33 GLU CB . 18494 1 143 . 1 1 45 45 GLU N N 15 121.539 0.010 . 1 . . . . 33 GLU N . 18494 1 144 . 1 1 46 46 PHE H H 1 7.679 0.001 . 1 . . . . 34 PHE H . 18494 1 145 . 1 1 46 46 PHE C C 13 177.691 0.100 . 1 . . . . 34 PHE C . 18494 1 146 . 1 1 46 46 PHE CA C 13 60.574 0.100 . 1 . . . . 34 PHE CA . 18494 1 147 . 1 1 46 46 PHE CB C 13 37.770 0.100 . 1 . . . . 34 PHE CB . 18494 1 148 . 1 1 46 46 PHE N N 15 120.569 0.010 . 1 . . . . 34 PHE N . 18494 1 149 . 1 1 47 47 TYR H H 1 7.294 0.001 . 1 . . . . 35 TYR H . 18494 1 150 . 1 1 47 47 TYR C C 13 177.406 0.100 . 1 . . . . 35 TYR C . 18494 1 151 . 1 1 47 47 TYR CA C 13 61.711 0.100 . 1 . . . . 35 TYR CA . 18494 1 152 . 1 1 47 47 TYR CB C 13 37.485 0.100 . 1 . . . . 35 TYR CB . 18494 1 153 . 1 1 47 47 TYR N N 15 121.775 0.010 . 1 . . . . 35 TYR N . 18494 1 154 . 1 1 48 48 LEU H H 1 8.221 0.001 . 1 . . . . 36 LEU H . 18494 1 155 . 1 1 48 48 LEU C C 13 178.158 0.100 . 1 . . . . 36 LEU C . 18494 1 156 . 1 1 48 48 LEU CA C 13 57.998 0.100 . 1 . . . . 36 LEU CA . 18494 1 157 . 1 1 48 48 LEU CB C 13 40.699 0.100 . 1 . . . . 36 LEU CB . 18494 1 158 . 1 1 48 48 LEU N N 15 121.158 0.010 . 1 . . . . 36 LEU N . 18494 1 159 . 1 1 49 49 ASN H H 1 8.005 0.001 . 1 . . . . 37 ASN H . 18494 1 160 . 1 1 49 49 ASN C C 13 176.758 0.100 . 1 . . . . 37 ASN C . 18494 1 161 . 1 1 49 49 ASN CA C 13 57.241 0.100 . 1 . . . . 37 ASN CA . 18494 1 162 . 1 1 49 49 ASN CB C 13 39.105 0.100 . 1 . . . . 37 ASN CB . 18494 1 163 . 1 1 49 49 ASN N N 15 118.523 0.010 . 1 . . . . 37 ASN N . 18494 1 164 . 1 1 50 50 LEU H H 1 7.299 0.001 . 1 . . . . 38 LEU H . 18494 1 165 . 1 1 50 50 LEU C C 13 178.772 0.100 . 1 . . . . 38 LEU C . 18494 1 166 . 1 1 50 50 LEU CA C 13 57.609 0.100 . 1 . . . . 38 LEU CA . 18494 1 167 . 1 1 50 50 LEU CB C 13 40.607 0.100 . 1 . . . . 38 LEU CB . 18494 1 168 . 1 1 50 50 LEU N N 15 119.317 0.010 . 1 . . . . 38 LEU N . 18494 1 169 . 1 1 51 51 GLY H H 1 7.978 0.001 . 1 . . . . 39 GLY H . 18494 1 170 . 1 1 51 51 GLY C C 13 174.159 0.100 . 1 . . . . 39 GLY C . 18494 1 171 . 1 1 51 51 GLY CA C 13 47.057 0.100 . 1 . . . . 39 GLY CA . 18494 1 172 . 1 1 51 51 GLY N N 15 107.651 0.010 . 1 . . . . 39 GLY N . 18494 1 173 . 1 1 52 52 LEU H H 1 8.092 0.001 . 1 . . . . 40 LEU H . 18494 1 174 . 1 1 52 52 LEU C C 13 181.157 0.100 . 1 . . . . 40 LEU C . 18494 1 175 . 1 1 52 52 LEU CA C 13 57.951 0.100 . 1 . . . . 40 LEU CA . 18494 1 176 . 1 1 52 52 LEU CB C 13 39.399 0.100 . 1 . . . . 40 LEU CB . 18494 1 177 . 1 1 52 52 LEU N N 15 122.291 0.010 . 1 . . . . 40 LEU N . 18494 1 178 . 1 1 53 53 LEU H H 1 8.695 0.001 . 1 . . . . 41 LEU H . 18494 1 179 . 1 1 53 53 LEU C C 13 178.664 0.100 . 1 . . . . 41 LEU C . 18494 1 180 . 1 1 53 53 LEU CA C 13 58.518 0.100 . 1 . . . . 41 LEU CA . 18494 1 181 . 1 1 53 53 LEU CB C 13 41.721 0.100 . 1 . . . . 41 LEU CB . 18494 1 182 . 1 1 53 53 LEU N N 15 128.659 0.010 . 1 . . . . 41 LEU N . 18494 1 183 . 1 1 54 54 GLY H H 1 8.287 0.001 . 1 . . . . 42 GLY H . 18494 1 184 . 1 1 54 54 GLY C C 13 171.590 0.100 . 1 . . . . 42 GLY C . 18494 1 185 . 1 1 54 54 GLY CA C 13 46.693 0.100 . 1 . . . . 42 GLY CA . 18494 1 186 . 1 1 54 54 GLY N N 15 108.092 0.010 . 1 . . . . 42 GLY N . 18494 1 187 . 1 1 55 55 LEU H H 1 7.196 0.001 . 1 . . . . 43 LEU H . 18494 1 188 . 1 1 55 55 LEU C C 13 178.060 0.100 . 1 . . . . 43 LEU C . 18494 1 189 . 1 1 55 55 LEU CA C 13 55.693 0.100 . 1 . . . . 43 LEU CA . 18494 1 190 . 1 1 55 55 LEU CB C 13 42.485 0.100 . 1 . . . . 43 LEU CB . 18494 1 191 . 1 1 55 55 LEU N N 15 115.487 0.010 . 1 . . . . 43 LEU N . 18494 1 192 . 1 1 56 56 THR H H 1 8.434 0.001 . 1 . . . . 44 THR H . 18494 1 193 . 1 1 56 56 THR C C 13 176.057 0.100 . 1 . . . . 44 THR C . 18494 1 194 . 1 1 56 56 THR CA C 13 67.206 0.100 . 1 . . . . 44 THR CA . 18494 1 195 . 1 1 56 56 THR CB C 13 68.543 0.100 . 1 . . . . 44 THR CB . 18494 1 196 . 1 1 56 56 THR N N 15 117.148 0.010 . 1 . . . . 44 THR N . 18494 1 197 . 1 1 57 57 VAL H H 1 8.309 0.001 . 1 . . . . 45 VAL H . 18494 1 198 . 1 1 57 57 VAL C C 13 174.185 0.100 . 1 . . . . 45 VAL C . 18494 1 199 . 1 1 57 57 VAL CA C 13 69.002 0.100 . 1 . . . . 45 VAL CA . 18494 1 200 . 1 1 57 57 VAL CB C 13 28.634 0.100 . 1 . . . . 45 VAL CB . 18494 1 201 . 1 1 57 57 VAL N N 15 120.267 0.010 . 1 . . . . 45 VAL N . 18494 1 202 . 1 1 59 59 PHE H H 1 8.159 0.001 . 1 . . . . 47 PHE H . 18494 1 203 . 1 1 59 59 PHE C C 13 179.598 0.100 . 1 . . . . 47 PHE C . 18494 1 204 . 1 1 59 59 PHE CA C 13 57.414 0.100 . 1 . . . . 47 PHE CA . 18494 1 205 . 1 1 59 59 PHE CB C 13 41.606 0.100 . 1 . . . . 47 PHE CB . 18494 1 206 . 1 1 59 59 PHE N N 15 119.944 0.010 . 1 . . . . 47 PHE N . 18494 1 207 . 1 1 60 60 LEU H H 1 8.232 0.001 . 1 . . . . 48 LEU H . 18494 1 208 . 1 1 60 60 LEU C C 13 178.295 0.100 . 1 . . . . 48 LEU C . 18494 1 209 . 1 1 60 60 LEU CA C 13 66.001 0.100 . 1 . . . . 48 LEU CA . 18494 1 210 . 1 1 60 60 LEU CB C 13 30.763 0.100 . 1 . . . . 48 LEU CB . 18494 1 211 . 1 1 60 60 LEU N N 15 120.775 0.010 . 1 . . . . 48 LEU N . 18494 1 212 . 1 1 61 61 VAL H H 1 8.355 0.001 . 1 . . . . 49 VAL H . 18494 1 213 . 1 1 61 61 VAL C C 13 177.533 0.100 . 1 . . . . 49 VAL C . 18494 1 214 . 1 1 61 61 VAL CA C 13 66.132 0.100 . 1 . . . . 49 VAL CA . 18494 1 215 . 1 1 61 61 VAL CB C 13 29.749 0.100 . 1 . . . . 49 VAL CB . 18494 1 216 . 1 1 61 61 VAL N N 15 120.781 0.010 . 1 . . . . 49 VAL N . 18494 1 217 . 1 1 62 62 PHE H H 1 7.121 0.001 . 1 . . . . 50 PHE H . 18494 1 218 . 1 1 62 62 PHE C C 13 177.090 0.100 . 1 . . . . 50 PHE C . 18494 1 219 . 1 1 62 62 PHE CA C 13 61.323 0.100 . 1 . . . . 50 PHE CA . 18494 1 220 . 1 1 62 62 PHE CB C 13 38.452 0.100 . 1 . . . . 50 PHE CB . 18494 1 221 . 1 1 62 62 PHE N N 15 117.916 0.010 . 1 . . . . 50 PHE N . 18494 1 222 . 1 1 63 63 LEU H H 1 8.284 0.001 . 1 . . . . 51 LEU H . 18494 1 223 . 1 1 63 63 LEU C C 13 178.446 0.100 . 1 . . . . 51 LEU C . 18494 1 224 . 1 1 63 63 LEU CA C 13 57.988 0.100 . 1 . . . . 51 LEU CA . 18494 1 225 . 1 1 63 63 LEU CB C 13 41.585 0.100 . 1 . . . . 51 LEU CB . 18494 1 226 . 1 1 63 63 LEU N N 15 120.673 0.010 . 1 . . . . 51 LEU N . 18494 1 227 . 1 1 64 64 VAL H H 1 8.166 0.001 . 1 . . . . 52 VAL H . 18494 1 228 . 1 1 64 64 VAL C C 13 177.221 0.100 . 1 . . . . 52 VAL C . 18494 1 229 . 1 1 64 64 VAL CA C 13 67.011 0.100 . 1 . . . . 52 VAL CA . 18494 1 230 . 1 1 64 64 VAL CB C 13 30.278 0.100 . 1 . . . . 52 VAL CB . 18494 1 231 . 1 1 64 64 VAL N N 15 118.993 0.010 . 1 . . . . 52 VAL N . 18494 1 232 . 1 1 65 65 VAL H H 1 8.221 0.001 . 1 . . . . 53 VAL H . 18494 1 233 . 1 1 65 65 VAL C C 13 176.549 0.100 . 1 . . . . 53 VAL C . 18494 1 234 . 1 1 65 65 VAL CA C 13 65.641 0.100 . 1 . . . . 53 VAL CA . 18494 1 235 . 1 1 65 65 VAL N N 15 120.609 0.010 . 1 . . . . 53 VAL N . 18494 1 236 . 1 1 66 66 ARG H H 1 7.969 0.001 . 1 . . . . 54 ARG H . 18494 1 237 . 1 1 66 66 ARG C C 13 177.905 0.100 . 1 . . . . 54 ARG C . 18494 1 238 . 1 1 66 66 ARG CA C 13 57.761 0.100 . 1 . . . . 54 ARG CA . 18494 1 239 . 1 1 66 66 ARG CB C 13 28.855 0.100 . 1 . . . . 54 ARG CB . 18494 1 240 . 1 1 66 66 ARG N N 15 121.529 0.010 . 1 . . . . 54 ARG N . 18494 1 241 . 1 1 67 67 GLU H H 1 7.776 0.001 . 1 . . . . 55 GLU H . 18494 1 242 . 1 1 67 67 GLU C C 13 177.827 0.100 . 1 . . . . 55 GLU C . 18494 1 243 . 1 1 67 67 GLU CA C 13 57.243 0.100 . 1 . . . . 55 GLU CA . 18494 1 244 . 1 1 67 67 GLU CB C 13 29.513 0.100 . 1 . . . . 55 GLU CB . 18494 1 245 . 1 1 67 67 GLU N N 15 121.524 0.010 . 1 . . . . 55 GLU N . 18494 1 246 . 1 1 72 72 ARG H H 1 8.477 0.001 . 1 . . . . 60 ARG H . 18494 1 247 . 1 1 72 72 ARG C C 13 177.084 0.100 . 1 . . . . 60 ARG C . 18494 1 248 . 1 1 72 72 ARG CA C 13 56.958 0.100 . 1 . . . . 60 ARG CA . 18494 1 249 . 1 1 72 72 ARG CB C 13 29.258 0.100 . 1 . . . . 60 ARG CB . 18494 1 250 . 1 1 72 72 ARG N N 15 123.917 0.010 . 1 . . . . 60 ARG N . 18494 1 251 . 1 1 73 73 GLU H H 1 8.332 0.001 . 1 . . . . 61 GLU H . 18494 1 252 . 1 1 73 73 GLU C C 13 176.578 0.100 . 1 . . . . 61 GLU C . 18494 1 253 . 1 1 73 73 GLU CA C 13 56.553 0.100 . 1 . . . . 61 GLU CA . 18494 1 254 . 1 1 73 73 GLU CB C 13 29.574 0.100 . 1 . . . . 61 GLU CB . 18494 1 255 . 1 1 73 73 GLU N N 15 122.441 0.010 . 1 . . . . 61 GLU N . 18494 1 256 . 1 1 74 74 GLU H H 1 8.262 0.001 . 1 . . . . 62 GLU H . 18494 1 257 . 1 1 74 74 GLU C C 13 176.791 0.100 . 1 . . . . 62 GLU C . 18494 1 258 . 1 1 74 74 GLU CA C 13 56.545 0.100 . 1 . . . . 62 GLU CA . 18494 1 259 . 1 1 74 74 GLU CB C 13 29.339 0.100 . 1 . . . . 62 GLU CB . 18494 1 260 . 1 1 74 74 GLU N N 15 124.431 0.010 . 1 . . . . 62 GLU N . 18494 1 261 . 1 1 75 75 ASP H H 1 8.135 0.001 . 1 . . . . 63 ASP H . 18494 1 262 . 1 1 75 75 ASP C C 13 176.330 0.100 . 1 . . . . 63 ASP C . 18494 1 263 . 1 1 75 75 ASP CA C 13 54.356 0.100 . 1 . . . . 63 ASP CA . 18494 1 264 . 1 1 75 75 ASP CB C 13 40.768 0.100 . 1 . . . . 63 ASP CB . 18494 1 265 . 1 1 75 75 ASP N N 15 123.028 0.010 . 1 . . . . 63 ASP N . 18494 1 266 . 1 1 76 76 ASP H H 1 8.165 0.001 . 1 . . . . 64 ASP H . 18494 1 267 . 1 1 76 76 ASP C C 13 177.159 0.100 . 1 . . . . 64 ASP C . 18494 1 268 . 1 1 76 76 ASP CA C 13 54.323 0.100 . 1 . . . . 64 ASP CA . 18494 1 269 . 1 1 76 76 ASP CB C 13 40.705 0.100 . 1 . . . . 64 ASP CB . 18494 1 270 . 1 1 76 76 ASP N N 15 123.394 0.010 . 1 . . . . 64 ASP N . 18494 1 271 . 1 1 77 77 GLY H H 1 8.365 0.001 . 1 . . . . 65 GLY H . 18494 1 272 . 1 1 77 77 GLY C C 13 174.620 0.100 . 1 . . . . 65 GLY C . 18494 1 273 . 1 1 77 77 GLY CA C 13 45.474 0.100 . 1 . . . . 65 GLY CA . 18494 1 274 . 1 1 77 77 GLY N N 15 111.285 0.010 . 1 . . . . 65 GLY N . 18494 1 275 . 1 1 78 78 LYS H H 1 7.952 0.001 . 1 . . . . 66 LYS H . 18494 1 276 . 1 1 78 78 LYS C C 13 176.444 0.100 . 1 . . . . 66 LYS C . 18494 1 277 . 1 1 78 78 LYS CA C 13 56.205 0.100 . 1 . . . . 66 LYS CA . 18494 1 278 . 1 1 78 78 LYS CB C 13 31.995 0.100 . 1 . . . . 66 LYS CB . 18494 1 279 . 1 1 78 78 LYS N N 15 122.623 0.010 . 1 . . . . 66 LYS N . 18494 1 280 . 1 1 79 79 ASP H H 1 8.357 0.001 . 1 . . . . 67 ASP H . 18494 1 281 . 1 1 79 79 ASP C C 13 175.102 0.100 . 1 . . . . 67 ASP C . 18494 1 282 . 1 1 79 79 ASP CA C 13 54.332 0.100 . 1 . . . . 67 ASP CA . 18494 1 283 . 1 1 79 79 ASP CB C 13 40.537 0.100 . 1 . . . . 67 ASP CB . 18494 1 284 . 1 1 79 79 ASP N N 15 123.377 0.010 . 1 . . . . 67 ASP N . 18494 1 285 . 1 1 80 80 ARG H H 1 7.708 0.001 . 1 . . . . 68 ARG H . 18494 1 286 . 1 1 80 80 ARG C C 13 181.106 0.100 . 1 . . . . 68 ARG C . 18494 1 287 . 1 1 80 80 ARG CA C 13 57.056 0.100 . 1 . . . . 68 ARG CA . 18494 1 288 . 1 1 80 80 ARG CB C 13 30.466 0.100 . 1 . . . . 68 ARG CB . 18494 1 289 . 1 1 80 80 ARG N N 15 127.783 0.010 . 1 . . . . 68 ARG N . 18494 1 stop_ save_