data_18472 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18472 _Entry.Title ; Apo form gt CsoR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-18 _Entry.Accession_date 2012-05-18 _Entry.Last_release_date 2012-05-18 _Entry.Original_release_date 2012-05-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Apo form of geobacillus thermodenitrificans CsoR' _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.ORCID _Entry_author.Entry_ID 1 Harold Coyne . J. III . 18472 2 David Giedroc . P. . . 18472 3 Benjamin Kester . M. . . 18472 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indiana University' . 18472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 298 18472 '15N chemical shifts' 98 18472 '1H chemical shifts' 98 18472 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 . . 2019-08-30 . original BMRB . 18472 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18470 'Cu(I)-bound form gt CsoR' 18472 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18472 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23001947 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignments of the homotetrameric (48 kD) copper sensor CsoR from Geobacillus thermodenitrificans in the apo- and Cu(I)-bound states: insights into copper-mediated allostery ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 279 _Citation.Page_last 283 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Harold Coyne . J. III . 18472 1 2 David Giedroc . P. . . 18472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18472 _Assembly.ID 1 _Assembly.Name 'Apo form gt CsoR' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 12056 _Assembly.Enzyme_commission_number . _Assembly.Details ; It is believed based on gel filtration and other homologous CsoR proteins that the protein exists as a homo-tetramer in solution. ; _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 'Apo form gt CsoR, 1' 1 $Apo_form_gt_CsoR A . yes native no no . . . 18472 1 2 'Apo form gt CsoR, 2' 1 $Apo_form_gt_CsoR B . no native no no . . . 18472 1 3 'Apo form gt CsoR, 3' 1 $Apo_form_gt_CsoR C . no native no no . . . 18472 1 4 'Apo form gt CsoR, 4' 1 $Apo_form_gt_CsoR D . no native no no . . . 18472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Apo_form_gt_CsoR _Entity.Sf_category entity _Entity.Sf_framecode Apo_form_gt_CsoR _Entity.Entry_ID 18472 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Apo_form_gt_CsoR _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 ; MAHPSQEEHVLHGTMIPRTK EEIENIMKRLKRIEGQVRGV QKMVEDNRYCIDILVQISAI QAALRQVGMQLLERHANHCV AKAIREGSGEQSLRELMDVI KQFAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; The residue at position 2, Alanine, is a Threonine in the wild type sequence. The mutation is a result of cloning the ORF into the plasmid, pET15b. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12056 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 18472 1 2 . ALA . 18472 1 3 . HIS . 18472 1 4 . PRO . 18472 1 5 . SER . 18472 1 6 . GLN . 18472 1 7 . GLU . 18472 1 8 . GLU . 18472 1 9 . HIS . 18472 1 10 . VAL . 18472 1 11 . LEU . 18472 1 12 . HIS . 18472 1 13 . GLY . 18472 1 14 . THR . 18472 1 15 . MET . 18472 1 16 . ILE . 18472 1 17 . PRO . 18472 1 18 . ARG . 18472 1 19 . THR . 18472 1 20 . LYS . 18472 1 21 . GLU . 18472 1 22 . GLU . 18472 1 23 . ILE . 18472 1 24 . GLU . 18472 1 25 . ASN . 18472 1 26 . ILE . 18472 1 27 . MET . 18472 1 28 . LYS . 18472 1 29 . ARG . 18472 1 30 . LEU . 18472 1 31 . LYS . 18472 1 32 . ARG . 18472 1 33 . ILE . 18472 1 34 . GLU . 18472 1 35 . GLY . 18472 1 36 . GLN . 18472 1 37 . VAL . 18472 1 38 . ARG . 18472 1 39 . GLY . 18472 1 40 . VAL . 18472 1 41 . GLN . 18472 1 42 . LYS . 18472 1 43 . MET . 18472 1 44 . VAL . 18472 1 45 . GLU . 18472 1 46 . ASP . 18472 1 47 . ASN . 18472 1 48 . ARG . 18472 1 49 . TYR . 18472 1 50 . CYS . 18472 1 51 . ILE . 18472 1 52 . ASP . 18472 1 53 . ILE . 18472 1 54 . LEU . 18472 1 55 . VAL . 18472 1 56 . GLN . 18472 1 57 . ILE . 18472 1 58 . SER . 18472 1 59 . ALA . 18472 1 60 . ILE . 18472 1 61 . GLN . 18472 1 62 . ALA . 18472 1 63 . ALA . 18472 1 64 . LEU . 18472 1 65 . ARG . 18472 1 66 . GLN . 18472 1 67 . VAL . 18472 1 68 . GLY . 18472 1 69 . MET . 18472 1 70 . GLN . 18472 1 71 . LEU . 18472 1 72 . LEU . 18472 1 73 . GLU . 18472 1 74 . ARG . 18472 1 75 . HIS . 18472 1 76 . ALA . 18472 1 77 . ASN . 18472 1 78 . HIS . 18472 1 79 . CYS . 18472 1 80 . VAL . 18472 1 81 . ALA . 18472 1 82 . LYS . 18472 1 83 . ALA . 18472 1 84 . ILE . 18472 1 85 . ARG . 18472 1 86 . GLU . 18472 1 87 . GLY . 18472 1 88 . SER . 18472 1 89 . GLY . 18472 1 90 . GLU . 18472 1 91 . GLN . 18472 1 92 . SER . 18472 1 93 . LEU . 18472 1 94 . ARG . 18472 1 95 . GLU . 18472 1 96 . LEU . 18472 1 97 . MET . 18472 1 98 . ASP . 18472 1 99 . VAL . 18472 1 100 . ILE . 18472 1 101 . LYS . 18472 1 102 . GLN . 18472 1 103 . PHE . 18472 1 104 . ALA . 18472 1 105 . LYS . 18472 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 18472 1 . ALA 2 2 18472 1 . HIS 3 3 18472 1 . PRO 4 4 18472 1 . SER 5 5 18472 1 . GLN 6 6 18472 1 . GLU 7 7 18472 1 . GLU 8 8 18472 1 . HIS 9 9 18472 1 . VAL 10 10 18472 1 . LEU 11 11 18472 1 . HIS 12 12 18472 1 . GLY 13 13 18472 1 . THR 14 14 18472 1 . MET 15 15 18472 1 . ILE 16 16 18472 1 . PRO 17 17 18472 1 . ARG 18 18 18472 1 . THR 19 19 18472 1 . LYS 20 20 18472 1 . GLU 21 21 18472 1 . GLU 22 22 18472 1 . ILE 23 23 18472 1 . GLU 24 24 18472 1 . ASN 25 25 18472 1 . ILE 26 26 18472 1 . MET 27 27 18472 1 . LYS 28 28 18472 1 . ARG 29 29 18472 1 . LEU 30 30 18472 1 . LYS 31 31 18472 1 . ARG 32 32 18472 1 . ILE 33 33 18472 1 . GLU 34 34 18472 1 . GLY 35 35 18472 1 . GLN 36 36 18472 1 . VAL 37 37 18472 1 . ARG 38 38 18472 1 . GLY 39 39 18472 1 . VAL 40 40 18472 1 . GLN 41 41 18472 1 . LYS 42 42 18472 1 . MET 43 43 18472 1 . VAL 44 44 18472 1 . GLU 45 45 18472 1 . ASP 46 46 18472 1 . ASN 47 47 18472 1 . ARG 48 48 18472 1 . TYR 49 49 18472 1 . CYS 50 50 18472 1 . ILE 51 51 18472 1 . ASP 52 52 18472 1 . ILE 53 53 18472 1 . LEU 54 54 18472 1 . VAL 55 55 18472 1 . GLN 56 56 18472 1 . ILE 57 57 18472 1 . SER 58 58 18472 1 . ALA 59 59 18472 1 . ILE 60 60 18472 1 . GLN 61 61 18472 1 . ALA 62 62 18472 1 . ALA 63 63 18472 1 . LEU 64 64 18472 1 . ARG 65 65 18472 1 . GLN 66 66 18472 1 . VAL 67 67 18472 1 . GLY 68 68 18472 1 . MET 69 69 18472 1 . GLN 70 70 18472 1 . LEU 71 71 18472 1 . LEU 72 72 18472 1 . GLU 73 73 18472 1 . ARG 74 74 18472 1 . HIS 75 75 18472 1 . ALA 76 76 18472 1 . ASN 77 77 18472 1 . HIS 78 78 18472 1 . CYS 79 79 18472 1 . VAL 80 80 18472 1 . ALA 81 81 18472 1 . LYS 82 82 18472 1 . ALA 83 83 18472 1 . ILE 84 84 18472 1 . ARG 85 85 18472 1 . GLU 86 86 18472 1 . GLY 87 87 18472 1 . SER 88 88 18472 1 . GLY 89 89 18472 1 . GLU 90 90 18472 1 . GLN 91 91 18472 1 . SER 92 92 18472 1 . LEU 93 93 18472 1 . ARG 94 94 18472 1 . GLU 95 95 18472 1 . LEU 96 96 18472 1 . MET 97 97 18472 1 . ASP 98 98 18472 1 . VAL 99 99 18472 1 . ILE 100 100 18472 1 . LYS 101 101 18472 1 . GLN 102 102 18472 1 . PHE 103 103 18472 1 . ALA 104 104 18472 1 . LYS 105 105 18472 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 18472 _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 $Apo_form_gt_CsoR . 33940 organism . 'Geobacillus thermodenitrifcans' 'Geobacillus thermodenitrifcans' . . Bacteria . Geobacillus thermodenitrifcans NG80-2 . . . . . . . . . . CsoR . 18472 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 18472 _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 $Apo_form_gt_CsoR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET 15b' . . . 18472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18472 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Apo form gt CsoR' '[U-100% 13C; U-100% 15N; U-70% 2H]' . . 1 $Apo_form_gt_CsoR . . . 0.4 0.8 mM . . . . 18472 1 2 NaCl 'natural abundance' . . . . . . 115 . . mM . . . . 18472 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 18472 1 4 EDTA 'natural abundance' . . . . . . 3 . . mM . . . . 18472 1 5 ARG 'natural abundance' . . . . . . 20 . . mM . . . . 18472 1 6 GLU 'natural abundance' . . . . . . 20 . . mM . . . . 18472 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 18472 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '115 mM NaCl, 5mM TCEP, 3mM EDTA, 20mM ARG, 20 mM GLU' 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' 0.115 . M 18472 1 pH 6.0 . pH 18472 1 pressure 1 . atm 18472 1 temperature 322 . K 18472 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18472 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18472 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 18472 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 18472 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryo probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18472 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian INOVA . 800 'cryo probe' . . 18472 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 18472 _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 . . . . . . . . . . . . . . . . 18472 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18472 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 18472 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18472 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18472 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18472 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 18472 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 18472 1 2 '3D HNCA' . . . 18472 1 3 '3D HNCACB' . . . 18472 1 4 '3D HNCO' . . . 18472 1 5 '3D HN(CO)CA' . . . 18472 1 6 '3D HN(COCA)CB' . . . 18472 1 7 '3D HN(CA)CO' . . . 18472 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.Ambiguity_set_ID _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 4 4 PRO C C 13 177.084 0.015 . 1 . . . . . 4 P C . 18472 1 2 . 1 1 4 4 PRO CA C 13 63.367 0.007 . 1 . . . . . 4 P CA . 18472 1 3 . 1 1 4 4 PRO CB C 13 31.528 0.043 . 1 . . . . . 4 P CB . 18472 1 4 . 1 1 5 5 SER H H 1 8.485 0.004 . 1 . . . . . 5 S HN . 18472 1 5 . 1 1 5 5 SER C C 13 174.823 0.013 . 1 . . . . . 5 S C . 18472 1 6 . 1 1 5 5 SER CA C 13 58.459 0.019 . 1 . . . . . 5 S CA . 18472 1 7 . 1 1 5 5 SER CB C 13 63.259 0.039 . 1 . . . . . 5 S CB . 18472 1 8 . 1 1 5 5 SER N N 15 116.639 0.028 . 1 . . . . . 5 S N . 18472 1 9 . 1 1 6 6 GLN H H 1 8.252 0.003 . 1 . . . . . 6 Q HN . 18472 1 10 . 1 1 6 6 GLN C C 13 175.925 0.022 . 1 . . . . . 6 Q C . 18472 1 11 . 1 1 6 6 GLN CA C 13 55.922 0.032 . 1 . . . . . 6 Q CA . 18472 1 12 . 1 1 6 6 GLN CB C 13 28.882 0.000 . 1 . . . . . 6 Q CB . 18472 1 13 . 1 1 6 6 GLN N N 15 122.090 0.032 . 1 . . . . . 6 Q N . 18472 1 14 . 1 1 7 7 GLU H H 1 8.275 0.004 . 1 . . . . . 7 E HN . 18472 1 15 . 1 1 7 7 GLU C C 13 176.401 0.009 . 1 . . . . . 7 E C . 18472 1 16 . 1 1 7 7 GLU CA C 13 56.297 0.066 . 1 . . . . . 7 E CA . 18472 1 17 . 1 1 7 7 GLU CB C 13 30.014 0.049 . 1 . . . . . 7 E CB . 18472 1 18 . 1 1 7 7 GLU N N 15 121.630 0.007 . 1 . . . . . 7 E N . 18472 1 19 . 1 1 8 8 GLU H H 1 8.160 0.004 . 1 . . . . . 8 E HN . 18472 1 20 . 1 1 8 8 GLU C C 13 175.869 0.000 . 1 . . . . . 8 E C . 18472 1 21 . 1 1 8 8 GLU CA C 13 56.993 0.000 . 1 . . . . . 8 E CA . 18472 1 22 . 1 1 8 8 GLU CB C 13 29.829 0.000 . 1 . . . . . 8 E CB . 18472 1 23 . 1 1 8 8 GLU N N 15 121.698 0.027 . 1 . . . . . 8 E N . 18472 1 24 . 1 1 9 9 HIS C C 13 174.776 0.018 . 1 . . . . . 9 H C . 18472 1 25 . 1 1 9 9 HIS CA C 13 55.690 0.042 . 1 . . . . . 9 H CA . 18472 1 26 . 1 1 9 9 HIS CB C 13 29.321 0.037 . 1 . . . . . 9 H CB . 18472 1 27 . 1 1 10 10 VAL H H 1 7.831 0.004 . 1 . . . . . 10 V HN . 18472 1 28 . 1 1 10 10 VAL C C 13 175.895 0.008 . 1 . . . . . 10 V C . 18472 1 29 . 1 1 10 10 VAL CA C 13 62.205 0.014 . 1 . . . . . 10 V CA . 18472 1 30 . 1 1 10 10 VAL CB C 13 32.207 0.050 . 1 . . . . . 10 V CB . 18472 1 31 . 1 1 10 10 VAL N N 15 121.035 0.025 . 1 . . . . . 10 V N . 18472 1 32 . 1 1 11 11 LEU H H 1 8.092 0.004 . 1 . . . . . 11 L HN . 18472 1 33 . 1 1 11 11 LEU C C 13 177.016 0.005 . 1 . . . . . 11 L C . 18472 1 34 . 1 1 11 11 LEU CA C 13 54.983 0.030 . 1 . . . . . 11 L CA . 18472 1 35 . 1 1 11 11 LEU CB C 13 41.732 0.000 . 1 . . . . . 11 L CB . 18472 1 36 . 1 1 11 11 LEU N N 15 125.189 0.031 . 1 . . . . . 11 L N . 18472 1 37 . 1 1 12 12 HIS H H 1 8.174 0.006 . 1 . . . . . 12 H HN . 18472 1 38 . 1 1 12 12 HIS C C 13 175.277 0.000 . 1 . . . . . 12 H C . 18472 1 39 . 1 1 12 12 HIS CA C 13 55.432 0.000 . 1 . . . . . 12 H CA . 18472 1 40 . 1 1 12 12 HIS CB C 13 29.506 0.000 . 1 . . . . . 12 H CB . 18472 1 41 . 1 1 12 12 HIS N N 15 119.657 0.038 . 1 . . . . . 12 H N . 18472 1 42 . 1 1 13 13 GLY C C 13 174.155 0.000 . 1 . . . . . 13 G C . 18472 1 43 . 1 1 13 13 GLY CA C 13 45.327 0.026 . 1 . . . . . 13 G CA . 18472 1 44 . 1 1 14 14 THR H H 1 7.968 0.006 . 1 . . . . . 14 T HN . 18472 1 45 . 1 1 14 14 THR C C 13 174.363 0.008 . 1 . . . . . 14 T C . 18472 1 46 . 1 1 14 14 THR CA C 13 61.823 0.004 . 1 . . . . . 14 T CA . 18472 1 47 . 1 1 14 14 THR CB C 13 69.486 0.036 . 1 . . . . . 14 T CB . 18472 1 48 . 1 1 14 14 THR N N 15 114.197 0.023 . 1 . . . . . 14 T N . 18472 1 49 . 1 1 15 15 MET H H 1 8.208 0.004 . 1 . . . . . 15 M HN . 18472 1 50 . 1 1 15 15 MET C C 13 175.534 0.009 . 1 . . . . . 15 M C . 18472 1 51 . 1 1 15 15 MET CA C 13 55.312 0.021 . 1 . . . . . 15 M CA . 18472 1 52 . 1 1 15 15 MET CB C 13 32.612 0.014 . 1 . . . . . 15 M CB . 18472 1 53 . 1 1 15 15 MET N N 15 123.154 0.033 . 1 . . . . . 15 M N . 18472 1 54 . 1 1 16 16 ILE H H 1 7.982 0.003 . 1 . . . . . 16 I HN . 18472 1 55 . 1 1 16 16 ILE C C 13 174.507 0.000 . 1 . . . . . 16 I C . 18472 1 56 . 1 1 16 16 ILE CA C 13 58.531 0.000 . 1 . . . . . 16 I CA . 18472 1 57 . 1 1 16 16 ILE CB C 13 38.070 0.000 . 1 . . . . . 16 I CB . 18472 1 58 . 1 1 16 16 ILE N N 15 124.141 0.028 . 1 . . . . . 16 I N . 18472 1 59 . 1 1 17 17 PRO C C 13 176.982 0.000 . 1 . . . . . 17 P C . 18472 1 60 . 1 1 17 17 PRO CA C 13 63.171 0.016 . 1 . . . . . 17 P CA . 18472 1 61 . 1 1 17 17 PRO CB C 13 31.470 0.000 . 1 . . . . . 17 P CB . 18472 1 62 . 1 1 18 18 ARG H H 1 8.228 0.003 . 1 . . . . . 18 R HN . 18472 1 63 . 1 1 18 18 ARG C C 13 176.872 0.020 . 1 . . . . . 18 R C . 18472 1 64 . 1 1 18 18 ARG CA C 13 56.182 0.031 . 1 . . . . . 18 R CA . 18472 1 65 . 1 1 18 18 ARG CB C 13 30.340 0.031 . 1 . . . . . 18 R CB . 18472 1 66 . 1 1 18 18 ARG N N 15 121.395 0.019 . 1 . . . . . 18 R N . 18472 1 67 . 1 1 19 19 THR H H 1 8.103 0.004 . 1 . . . . . 19 T HN . 18472 1 68 . 1 1 19 19 THR C C 13 175.277 0.018 . 1 . . . . . 19 T C . 18472 1 69 . 1 1 19 19 THR CA C 13 62.109 0.013 . 1 . . . . . 19 T CA . 18472 1 70 . 1 1 19 19 THR CB C 13 69.765 0.041 . 1 . . . . . 19 T CB . 18472 1 71 . 1 1 19 19 THR N N 15 114.519 0.016 . 1 . . . . . 19 T N . 18472 1 72 . 1 1 20 20 LYS H H 1 8.290 0.002 . 1 . . . . . 20 K HN . 18472 1 73 . 1 1 20 20 LYS C C 13 178.057 0.046 . 1 . . . . . 20 K C . 18472 1 74 . 1 1 20 20 LYS CA C 13 58.143 0.019 . 1 . . . . . 20 K CA . 18472 1 75 . 1 1 20 20 LYS CB C 13 31.905 0.024 . 1 . . . . . 20 K CB . 18472 1 76 . 1 1 20 20 LYS N N 15 122.522 0.012 . 1 . . . . . 20 K N . 18472 1 77 . 1 1 21 21 GLU H H 1 8.383 0.002 . 1 . . . . . 21 E HN . 18472 1 78 . 1 1 21 21 GLU C C 13 178.235 0.011 . 1 . . . . . 21 E C . 18472 1 79 . 1 1 21 21 GLU CA C 13 58.656 0.004 . 1 . . . . . 21 E CA . 18472 1 80 . 1 1 21 21 GLU CB C 13 28.933 0.059 . 1 . . . . . 21 E CB . 18472 1 81 . 1 1 21 21 GLU N N 15 120.330 0.047 . 1 . . . . . 21 E N . 18472 1 82 . 1 1 22 22 GLU H H 1 8.014 0.002 . 1 . . . . . 22 E HN . 18472 1 83 . 1 1 22 22 GLU C C 13 178.803 0.011 . 1 . . . . . 22 E C . 18472 1 84 . 1 1 22 22 GLU CA C 13 58.423 0.020 . 1 . . . . . 22 E CA . 18472 1 85 . 1 1 22 22 GLU CB C 13 29.450 0.021 . 1 . . . . . 22 E CB . 18472 1 86 . 1 1 22 22 GLU N N 15 120.105 0.026 . 1 . . . . . 22 E N . 18472 1 87 . 1 1 23 23 ILE H H 1 7.803 0.003 . 1 . . . . . 23 I HN . 18472 1 88 . 1 1 23 23 ILE C C 13 177.611 0.030 . 1 . . . . . 23 I C . 18472 1 89 . 1 1 23 23 ILE CA C 13 63.494 0.029 . 1 . . . . . 23 I CA . 18472 1 90 . 1 1 23 23 ILE CB C 13 37.465 0.004 . 1 . . . . . 23 I CB . 18472 1 91 . 1 1 23 23 ILE N N 15 118.333 0.032 . 1 . . . . . 23 I N . 18472 1 92 . 1 1 24 24 GLU H H 1 8.188 0.006 . 1 . . . . . 24 E HN . 18472 1 93 . 1 1 24 24 GLU C C 13 178.584 0.014 . 1 . . . . . 24 E C . 18472 1 94 . 1 1 24 24 GLU CA C 13 59.257 0.015 . 1 . . . . . 24 E CA . 18472 1 95 . 1 1 24 24 GLU CB C 13 28.854 0.000 . 1 . . . . . 24 E CB . 18472 1 96 . 1 1 24 24 GLU N N 15 121.833 0.016 . 1 . . . . . 24 E N . 18472 1 97 . 1 1 25 25 ASN H H 1 8.070 0.005 . 1 . . . . . 25 N HN . 18472 1 98 . 1 1 25 25 ASN C C 13 177.973 0.021 . 1 . . . . . 25 N C . 18472 1 99 . 1 1 25 25 ASN CA C 13 56.189 0.041 . 1 . . . . . 25 N CA . 18472 1 100 . 1 1 25 25 ASN CB C 13 38.311 0.017 . 1 . . . . . 25 N CB . 18472 1 101 . 1 1 25 25 ASN N N 15 117.740 0.017 . 1 . . . . . 25 N N . 18472 1 102 . 1 1 26 26 ILE H H 1 7.788 0.005 . 1 . . . . . 26 I HN . 18472 1 103 . 1 1 26 26 ILE C C 13 177.969 0.017 . 1 . . . . . 26 I C . 18472 1 104 . 1 1 26 26 ILE CA C 13 65.038 0.027 . 1 . . . . . 26 I CA . 18472 1 105 . 1 1 26 26 ILE CB C 13 37.724 0.021 . 1 . . . . . 26 I CB . 18472 1 106 . 1 1 26 26 ILE N N 15 121.126 0.050 . 1 . . . . . 26 I N . 18472 1 107 . 1 1 27 27 MET H H 1 8.630 0.004 . 1 . . . . . 27 M HN . 18472 1 108 . 1 1 27 27 MET C C 13 179.073 0.045 . 1 . . . . . 27 M C . 18472 1 109 . 1 1 27 27 MET CA C 13 57.695 0.032 . 1 . . . . . 27 M CA . 18472 1 110 . 1 1 27 27 MET CB C 13 30.154 0.026 . 1 . . . . . 27 M CB . 18472 1 111 . 1 1 27 27 MET N N 15 119.823 0.023 . 1 . . . . . 27 M N . 18472 1 112 . 1 1 28 28 LYS H H 1 8.307 0.003 . 1 . . . . . 28 K HN . 18472 1 113 . 1 1 28 28 LYS C C 13 180.126 0.010 . 1 . . . . . 28 K C . 18472 1 114 . 1 1 28 28 LYS CA C 13 59.748 0.003 . 1 . . . . . 28 K CA . 18472 1 115 . 1 1 28 28 LYS CB C 13 31.735 0.080 . 1 . . . . . 28 K CB . 18472 1 116 . 1 1 28 28 LYS N N 15 119.388 0.026 . 1 . . . . . 28 K N . 18472 1 117 . 1 1 29 29 ARG H H 1 7.577 0.005 . 1 . . . . . 29 R HN . 18472 1 118 . 1 1 29 29 ARG C C 13 179.739 0.016 . 1 . . . . . 29 R C . 18472 1 119 . 1 1 29 29 ARG CA C 13 59.050 0.023 . 1 . . . . . 29 R CA . 18472 1 120 . 1 1 29 29 ARG CB C 13 29.363 0.005 . 1 . . . . . 29 R CB . 18472 1 121 . 1 1 29 29 ARG N N 15 119.300 0.008 . 1 . . . . . 29 R N . 18472 1 122 . 1 1 30 30 LEU H H 1 8.364 0.005 . 1 . . . . . 30 L HN . 18472 1 123 . 1 1 30 30 LEU C C 13 179.156 0.011 . 1 . . . . . 30 L C . 18472 1 124 . 1 1 30 30 LEU CA C 13 57.777 0.016 . 1 . . . . . 30 L CA . 18472 1 125 . 1 1 30 30 LEU CB C 13 42.570 0.037 . 1 . . . . . 30 L CB . 18472 1 126 . 1 1 30 30 LEU N N 15 119.554 0.026 . 1 . . . . . 30 L N . 18472 1 127 . 1 1 31 31 LYS H H 1 8.565 0.004 . 1 . . . . . 31 K HN . 18472 1 128 . 1 1 31 31 LYS C C 13 179.832 0.024 . 1 . . . . . 31 K C . 18472 1 129 . 1 1 31 31 LYS CA C 13 58.862 0.017 . 1 . . . . . 31 K CA . 18472 1 130 . 1 1 31 31 LYS CB C 13 31.031 0.016 . 1 . . . . . 31 K CB . 18472 1 131 . 1 1 31 31 LYS N N 15 121.872 0.021 . 1 . . . . . 31 K N . 18472 1 132 . 1 1 32 32 ARG H H 1 7.715 0.004 . 1 . . . . . 32 R HN . 18472 1 133 . 1 1 32 32 ARG C C 13 179.558 0.012 . 1 . . . . . 32 R C . 18472 1 134 . 1 1 32 32 ARG CA C 13 59.022 0.022 . 1 . . . . . 32 R CA . 18472 1 135 . 1 1 32 32 ARG CB C 13 28.917 0.031 . 1 . . . . . 32 R CB . 18472 1 136 . 1 1 32 32 ARG N N 15 122.183 0.013 . 1 . . . . . 32 R N . 18472 1 137 . 1 1 33 33 ILE H H 1 8.063 0.003 . 1 . . . . . 33 I HN . 18472 1 138 . 1 1 33 33 ILE C C 13 177.627 0.012 . 1 . . . . . 33 I C . 18472 1 139 . 1 1 33 33 ILE CA C 13 64.923 0.015 . 1 . . . . . 33 I CA . 18472 1 140 . 1 1 33 33 ILE CB C 13 37.609 0.001 . 1 . . . . . 33 I CB . 18472 1 141 . 1 1 33 33 ILE N N 15 121.929 0.046 . 1 . . . . . 33 I N . 18472 1 142 . 1 1 34 34 GLU H H 1 8.194 0.006 . 1 . . . . . 34 E HN . 18472 1 143 . 1 1 34 34 GLU C C 13 178.333 0.010 . 1 . . . . . 34 E C . 18472 1 144 . 1 1 34 34 GLU CA C 13 60.364 0.004 . 1 . . . . . 34 E CA . 18472 1 145 . 1 1 34 34 GLU CB C 13 29.601 0.026 . 1 . . . . . 34 E CB . 18472 1 146 . 1 1 34 34 GLU N N 15 122.070 0.067 . 1 . . . . . 34 E N . 18472 1 147 . 1 1 35 35 GLY H H 1 7.716 0.003 . 1 . . . . . 35 G HN . 18472 1 148 . 1 1 35 35 GLY C C 13 177.390 0.043 . 1 . . . . . 35 G C . 18472 1 149 . 1 1 35 35 GLY CA C 13 46.880 0.042 . 1 . . . . . 35 G CA . 18472 1 150 . 1 1 35 35 GLY N N 15 104.698 0.011 . 1 . . . . . 35 G N . 18472 1 151 . 1 1 36 36 GLN H H 1 8.455 0.003 . 1 . . . . . 36 Q HN . 18472 1 152 . 1 1 36 36 GLN C C 13 179.949 0.012 . 1 . . . . . 36 Q C . 18472 1 153 . 1 1 36 36 GLN CA C 13 58.949 0.018 . 1 . . . . . 36 Q CA . 18472 1 154 . 1 1 36 36 GLN CB C 13 29.516 0.011 . 1 . . . . . 36 Q CB . 18472 1 155 . 1 1 36 36 GLN N N 15 124.218 0.017 . 1 . . . . . 36 Q N . 18472 1 156 . 1 1 37 37 VAL H H 1 8.550 0.005 . 1 . . . . . 37 V HN . 18472 1 157 . 1 1 37 37 VAL C C 13 178.561 0.022 . 1 . . . . . 37 V C . 18472 1 158 . 1 1 37 37 VAL CA C 13 66.935 0.013 . 1 . . . . . 37 V CA . 18472 1 159 . 1 1 37 37 VAL CB C 13 30.831 0.008 . 1 . . . . . 37 V CB . 18472 1 160 . 1 1 37 37 VAL N N 15 122.143 0.044 . 1 . . . . . 37 V N . 18472 1 161 . 1 1 38 38 ARG H H 1 7.728 0.005 . 1 . . . . . 38 R HN . 18472 1 162 . 1 1 38 38 ARG C C 13 179.486 0.008 . 1 . . . . . 38 R C . 18472 1 163 . 1 1 38 38 ARG CA C 13 60.009 0.027 . 1 . . . . . 38 R CA . 18472 1 164 . 1 1 38 38 ARG CB C 13 29.333 0.068 . 1 . . . . . 38 R CB . 18472 1 165 . 1 1 38 38 ARG N N 15 120.976 0.035 . 1 . . . . . 38 R N . 18472 1 166 . 1 1 39 39 GLY H H 1 8.268 0.004 . 1 . . . . . 39 G HN . 18472 1 167 . 1 1 39 39 GLY C C 13 176.760 0.002 . 1 . . . . . 39 G C . 18472 1 168 . 1 1 39 39 GLY CA C 13 47.168 0.065 . 1 . . . . . 39 G CA . 18472 1 169 . 1 1 39 39 GLY N N 15 108.903 0.019 . 1 . . . . . 39 G N . 18472 1 170 . 1 1 40 40 VAL H H 1 8.000 0.003 . 1 . . . . . 40 V HN . 18472 1 171 . 1 1 40 40 VAL C C 13 177.536 0.031 . 1 . . . . . 40 V C . 18472 1 172 . 1 1 40 40 VAL CA C 13 66.359 0.006 . 1 . . . . . 40 V CA . 18472 1 173 . 1 1 40 40 VAL CB C 13 30.707 0.045 . 1 . . . . . 40 V CB . 18472 1 174 . 1 1 40 40 VAL N N 15 122.985 0.029 . 1 . . . . . 40 V N . 18472 1 175 . 1 1 41 41 GLN H H 1 7.624 0.001 . 1 . . . . . 41 Q HN . 18472 1 176 . 1 1 41 41 GLN C C 13 177.616 0.003 . 1 . . . . . 41 Q C . 18472 1 177 . 1 1 41 41 GLN CA C 13 59.410 0.041 . 1 . . . . . 41 Q CA . 18472 1 178 . 1 1 41 41 GLN CB C 13 27.593 0.039 . 1 . . . . . 41 Q CB . 18472 1 179 . 1 1 41 41 GLN N N 15 118.964 0.033 . 1 . . . . . 41 Q N . 18472 1 180 . 1 1 42 42 LYS H H 1 7.403 0.003 . 1 . . . . . 42 K HN . 18472 1 181 . 1 1 42 42 LYS C C 13 178.020 0.017 . 1 . . . . . 42 K C . 18472 1 182 . 1 1 42 42 LYS CA C 13 58.143 0.016 . 1 . . . . . 42 K CA . 18472 1 183 . 1 1 42 42 LYS CB C 13 31.041 0.024 . 1 . . . . . 42 K CB . 18472 1 184 . 1 1 42 42 LYS N N 15 118.590 0.033 . 1 . . . . . 42 K N . 18472 1 185 . 1 1 43 43 MET H H 1 7.712 0.004 . 1 . . . . . 43 M HN . 18472 1 186 . 1 1 43 43 MET C C 13 178.243 0.063 . 1 . . . . . 43 M C . 18472 1 187 . 1 1 43 43 MET CA C 13 59.224 0.007 . 1 . . . . . 43 M CA . 18472 1 188 . 1 1 43 43 MET CB C 13 34.286 0.000 . 1 . . . . . 43 M CB . 18472 1 189 . 1 1 43 43 MET N N 15 116.940 0.046 . 1 . . . . . 43 M N . 18472 1 190 . 1 1 44 44 VAL H H 1 7.926 0.002 . 1 . . . . . 44 V HN . 18472 1 191 . 1 1 44 44 VAL C C 13 179.724 0.012 . 1 . . . . . 44 V C . 18472 1 192 . 1 1 44 44 VAL CA C 13 66.082 0.013 . 1 . . . . . 44 V CA . 18472 1 193 . 1 1 44 44 VAL CB C 13 31.299 0.000 . 1 . . . . . 44 V CB . 18472 1 194 . 1 1 44 44 VAL N N 15 118.960 0.024 . 1 . . . . . 44 V N . 18472 1 195 . 1 1 45 45 GLU H H 1 8.104 0.004 . 1 . . . . . 45 E HN . 18472 1 196 . 1 1 45 45 GLU C C 13 177.694 0.013 . 1 . . . . . 45 E C . 18472 1 197 . 1 1 45 45 GLU CA C 13 59.513 0.048 . 1 . . . . . 45 E CA . 18472 1 198 . 1 1 45 45 GLU CB C 13 28.944 0.022 . 1 . . . . . 45 E CB . 18472 1 199 . 1 1 45 45 GLU N N 15 122.870 0.047 . 1 . . . . . 45 E N . 18472 1 200 . 1 1 46 46 ASP H H 1 8.086 0.005 . 1 . . . . . 46 D HN . 18472 1 201 . 1 1 46 46 ASP C C 13 175.883 0.012 . 1 . . . . . 46 D C . 18472 1 202 . 1 1 46 46 ASP CA C 13 54.200 0.030 . 1 . . . . . 46 D CA . 18472 1 203 . 1 1 46 46 ASP CB C 13 40.342 0.041 . 1 . . . . . 46 D CB . 18472 1 204 . 1 1 46 46 ASP N N 15 117.035 0.048 . 1 . . . . . 46 D N . 18472 1 205 . 1 1 47 47 ASN H H 1 7.987 0.004 . 1 . . . . . 47 N HN . 18472 1 206 . 1 1 47 47 ASN C C 13 175.122 0.008 . 1 . . . . . 47 N C . 18472 1 207 . 1 1 47 47 ASN CA C 13 53.755 0.028 . 1 . . . . . 47 N CA . 18472 1 208 . 1 1 47 47 ASN CB C 13 36.931 0.013 . 1 . . . . . 47 N CB . 18472 1 209 . 1 1 47 47 ASN N N 15 117.141 0.032 . 1 . . . . . 47 N N . 18472 1 210 . 1 1 48 48 ARG H H 1 7.755 0.006 . 1 . . . . . 48 R HN . 18472 1 211 . 1 1 48 48 ARG C C 13 175.427 0.028 . 1 . . . . . 48 R C . 18472 1 212 . 1 1 48 48 ARG CA C 13 54.408 0.022 . 1 . . . . . 48 R CA . 18472 1 213 . 1 1 48 48 ARG CB C 13 28.651 0.011 . 1 . . . . . 48 R CB . 18472 1 214 . 1 1 48 48 ARG N N 15 115.228 0.022 . 1 . . . . . 48 R N . 18472 1 215 . 1 1 49 49 TYR H H 1 8.229 0.003 . 1 . . . . . 49 Y HN . 18472 1 216 . 1 1 49 49 TYR C C 13 177.423 0.001 . 1 . . . . . 49 Y C . 18472 1 217 . 1 1 49 49 TYR CA C 13 57.207 0.019 . 1 . . . . . 49 Y CA . 18472 1 218 . 1 1 49 49 TYR CB C 13 37.456 0.023 . 1 . . . . . 49 Y CB . 18472 1 219 . 1 1 49 49 TYR N N 15 119.871 0.025 . 1 . . . . . 49 Y N . 18472 1 220 . 1 1 50 50 CYS H H 1 8.420 0.004 . 1 . . . . . 50 C HN . 18472 1 221 . 1 1 50 50 CYS C C 13 176.435 0.006 . 1 . . . . . 50 C C . 18472 1 222 . 1 1 50 50 CYS CA C 13 62.462 0.002 . 1 . . . . . 50 C CA . 18472 1 223 . 1 1 50 50 CYS CB C 13 26.375 0.000 . 1 . . . . . 50 C CB . 18472 1 224 . 1 1 50 50 CYS N N 15 123.225 0.036 . 1 . . . . . 50 C N . 18472 1 225 . 1 1 51 51 ILE H H 1 7.529 0.009 . 1 . . . . . 51 I HN . 18472 1 226 . 1 1 51 51 ILE C C 13 175.221 0.036 . 1 . . . . . 51 I C . 18472 1 227 . 1 1 51 51 ILE CA C 13 63.998 0.033 . 1 . . . . . 51 I CA . 18472 1 228 . 1 1 51 51 ILE CB C 13 36.870 0.012 . 1 . . . . . 51 I CB . 18472 1 229 . 1 1 51 51 ILE N N 15 117.169 0.033 . 1 . . . . . 51 I N . 18472 1 230 . 1 1 52 52 ASP H H 1 6.873 0.006 . 1 . . . . . 52 D HN . 18472 1 231 . 1 1 52 52 ASP C C 13 179.183 0.033 . 1 . . . . . 52 D C . 18472 1 232 . 1 1 52 52 ASP CA C 13 57.178 0.001 . 1 . . . . . 52 D CA . 18472 1 233 . 1 1 52 52 ASP CB C 13 39.796 0.028 . 1 . . . . . 52 D CB . 18472 1 234 . 1 1 52 52 ASP N N 15 120.162 0.036 . 1 . . . . . 52 D N . 18472 1 235 . 1 1 53 53 ILE H H 1 7.453 0.005 . 1 . . . . . 53 I HN . 18472 1 236 . 1 1 53 53 ILE C C 13 178.238 0.054 . 1 . . . . . 53 I C . 18472 1 237 . 1 1 53 53 ILE CA C 13 65.159 0.043 . 1 . . . . . 53 I CA . 18472 1 238 . 1 1 53 53 ILE CB C 13 37.335 0.000 . 1 . . . . . 53 I CB . 18472 1 239 . 1 1 53 53 ILE N N 15 119.768 0.038 . 1 . . . . . 53 I N . 18472 1 240 . 1 1 54 54 LEU H H 1 8.382 0.006 . 1 . . . . . 54 L HN . 18472 1 241 . 1 1 54 54 LEU C C 13 179.807 0.010 . 1 . . . . . 54 L C . 18472 1 242 . 1 1 54 54 LEU CA C 13 57.998 0.024 . 1 . . . . . 54 L CA . 18472 1 243 . 1 1 54 54 LEU CB C 13 40.209 0.000 . 1 . . . . . 54 L CB . 18472 1 244 . 1 1 54 54 LEU N N 15 120.340 0.006 . 1 . . . . . 54 L N . 18472 1 245 . 1 1 55 55 VAL H H 1 8.301 0.003 . 1 . . . . . 55 V HN . 18472 1 246 . 1 1 55 55 VAL C C 13 179.189 0.003 . 1 . . . . . 55 V C . 18472 1 247 . 1 1 55 55 VAL CA C 13 66.688 0.017 . 1 . . . . . 55 V CA . 18472 1 248 . 1 1 55 55 VAL CB C 13 31.121 0.007 . 1 . . . . . 55 V CB . 18472 1 249 . 1 1 55 55 VAL N N 15 121.162 0.003 . 1 . . . . . 55 V N . 18472 1 250 . 1 1 56 56 GLN H H 1 7.214 0.003 . 1 . . . . . 56 Q HN . 18472 1 251 . 1 1 56 56 GLN C C 13 178.961 0.015 . 1 . . . . . 56 Q C . 18472 1 252 . 1 1 56 56 GLN CA C 13 57.742 0.048 . 1 . . . . . 56 Q CA . 18472 1 253 . 1 1 56 56 GLN CB C 13 27.398 0.000 . 1 . . . . . 56 Q CB . 18472 1 254 . 1 1 56 56 GLN N N 15 119.388 0.016 . 1 . . . . . 56 Q N . 18472 1 255 . 1 1 57 57 ILE H H 1 8.474 0.004 . 1 . . . . . 57 I HN . 18472 1 256 . 1 1 57 57 ILE C C 13 178.083 0.014 . 1 . . . . . 57 I C . 18472 1 257 . 1 1 57 57 ILE CA C 13 66.231 0.029 . 1 . . . . . 57 I CA . 18472 1 258 . 1 1 57 57 ILE CB C 13 36.888 0.000 . 1 . . . . . 57 I CB . 18472 1 259 . 1 1 57 57 ILE N N 15 120.765 0.025 . 1 . . . . . 57 I N . 18472 1 260 . 1 1 58 58 SER H H 1 8.573 0.002 . 1 . . . . . 58 S HN . 18472 1 261 . 1 1 58 58 SER C C 13 177.088 0.036 . 1 . . . . . 58 S C . 18472 1 262 . 1 1 58 58 SER CA C 13 62.169 0.026 . 1 . . . . . 58 S CA . 18472 1 263 . 1 1 58 58 SER N N 15 117.218 0.042 . 1 . . . . . 58 S N . 18472 1 264 . 1 1 59 59 ALA H H 1 7.748 0.003 . 1 . . . . . 59 A HN . 18472 1 265 . 1 1 59 59 ALA C C 13 181.155 0.038 . 1 . . . . . 59 A C . 18472 1 266 . 1 1 59 59 ALA CA C 13 54.885 0.017 . 1 . . . . . 59 A CA . 18472 1 267 . 1 1 59 59 ALA CB C 13 17.264 0.000 . 1 . . . . . 59 A CB . 18472 1 268 . 1 1 59 59 ALA N N 15 125.478 0.033 . 1 . . . . . 59 A N . 18472 1 269 . 1 1 60 60 ILE H H 1 8.115 0.004 . 1 . . . . . 60 I HN . 18472 1 270 . 1 1 60 60 ILE C C 13 178.000 0.035 . 1 . . . . . 60 I C . 18472 1 271 . 1 1 60 60 ILE CA C 13 65.318 0.045 . 1 . . . . . 60 I CA . 18472 1 272 . 1 1 60 60 ILE CB C 13 37.512 0.000 . 1 . . . . . 60 I CB . 18472 1 273 . 1 1 60 60 ILE N N 15 122.593 0.045 . 1 . . . . . 60 I N . 18472 1 274 . 1 1 61 61 GLN H H 1 8.406 0.004 . 1 . . . . . 61 Q HN . 18472 1 275 . 1 1 61 61 GLN C C 13 179.439 0.002 . 1 . . . . . 61 Q C . 18472 1 276 . 1 1 61 61 GLN CA C 13 59.361 0.031 . 1 . . . . . 61 Q CA . 18472 1 277 . 1 1 61 61 GLN CB C 13 28.713 0.022 . 1 . . . . . 61 Q CB . 18472 1 278 . 1 1 61 61 GLN N N 15 118.803 0.037 . 1 . . . . . 61 Q N . 18472 1 279 . 1 1 62 62 ALA H H 1 8.006 0.004 . 1 . . . . . 62 A HN . 18472 1 280 . 1 1 62 62 ALA C C 13 180.377 0.017 . 1 . . . . . 62 A C . 18472 1 281 . 1 1 62 62 ALA CA C 13 54.836 0.028 . 1 . . . . . 62 A CA . 18472 1 282 . 1 1 62 62 ALA CB C 13 17.465 0.000 . 1 . . . . . 62 A CB . 18472 1 283 . 1 1 62 62 ALA N N 15 121.418 0.045 . 1 . . . . . 62 A N . 18472 1 284 . 1 1 63 63 ALA H H 1 7.949 0.004 . 1 . . . . . 63 A HN . 18472 1 285 . 1 1 63 63 ALA C C 13 181.135 0.036 . 1 . . . . . 63 A C . 18472 1 286 . 1 1 63 63 ALA CA C 13 54.786 0.040 . 1 . . . . . 63 A CA . 18472 1 287 . 1 1 63 63 ALA CB C 13 18.466 0.000 . 1 . . . . . 63 A CB . 18472 1 288 . 1 1 63 63 ALA N N 15 123.076 0.040 . 1 . . . . . 63 A N . 18472 1 289 . 1 1 64 64 LEU H H 1 8.618 0.005 . 1 . . . . . 64 L HN . 18472 1 290 . 1 1 64 64 LEU C C 13 179.003 0.029 . 1 . . . . . 64 L C . 18472 1 291 . 1 1 64 64 LEU CA C 13 57.734 0.009 . 1 . . . . . 64 L CA . 18472 1 292 . 1 1 64 64 LEU CB C 13 41.352 0.032 . 1 . . . . . 64 L CB . 18472 1 293 . 1 1 64 64 LEU N N 15 120.736 0.025 . 1 . . . . . 64 L N . 18472 1 294 . 1 1 65 65 ARG H H 1 7.944 0.005 . 1 . . . . . 65 R HN . 18472 1 295 . 1 1 65 65 ARG C C 13 178.868 0.018 . 1 . . . . . 65 R C . 18472 1 296 . 1 1 65 65 ARG CA C 13 59.222 0.004 . 1 . . . . . 65 R CA . 18472 1 297 . 1 1 65 65 ARG CB C 13 29.099 0.000 . 1 . . . . . 65 R CB . 18472 1 298 . 1 1 65 65 ARG N N 15 120.463 0.024 . 1 . . . . . 65 R N . 18472 1 299 . 1 1 66 66 GLN H H 1 7.809 0.003 . 1 . . . . . 66 Q HN . 18472 1 300 . 1 1 66 66 GLN C C 13 179.308 0.018 . 1 . . . . . 66 Q C . 18472 1 301 . 1 1 66 66 GLN CA C 13 58.932 0.011 . 1 . . . . . 66 Q CA . 18472 1 302 . 1 1 66 66 GLN CB C 13 27.508 0.035 . 1 . . . . . 66 Q CB . 18472 1 303 . 1 1 66 66 GLN N N 15 118.931 0.035 . 1 . . . . . 66 Q N . 18472 1 304 . 1 1 67 67 VAL H H 1 7.900 0.005 . 1 . . . . . 67 V HN . 18472 1 305 . 1 1 67 67 VAL C C 13 178.120 0.004 . 1 . . . . . 67 V C . 18472 1 306 . 1 1 67 67 VAL CA C 13 66.296 0.047 . 1 . . . . . 67 V CA . 18472 1 307 . 1 1 67 67 VAL CB C 13 30.910 0.000 . 1 . . . . . 67 V CB . 18472 1 308 . 1 1 67 67 VAL N N 15 120.518 0.039 . 1 . . . . . 67 V N . 18472 1 309 . 1 1 68 68 GLY H H 1 8.450 0.003 . 1 . . . . . 68 G HN . 18472 1 310 . 1 1 68 68 GLY C C 13 174.912 0.012 . 1 . . . . . 68 G C . 18472 1 311 . 1 1 68 68 GLY CA C 13 47.497 0.077 . 1 . . . . . 68 G CA . 18472 1 312 . 1 1 68 68 GLY N N 15 107.667 0.042 . 1 . . . . . 68 G N . 18472 1 313 . 1 1 69 69 MET H H 1 8.426 0.004 . 1 . . . . . 69 M HN . 18472 1 314 . 1 1 69 69 MET C C 13 178.463 0.014 . 1 . . . . . 69 M C . 18472 1 315 . 1 1 69 69 MET CA C 13 57.258 0.048 . 1 . . . . . 69 M CA . 18472 1 316 . 1 1 69 69 MET CB C 13 30.916 0.000 . 1 . . . . . 69 M CB . 18472 1 317 . 1 1 69 69 MET N N 15 121.008 0.031 . 1 . . . . . 69 M N . 18472 1 318 . 1 1 70 70 GLN H H 1 7.932 0.002 . 1 . . . . . 70 Q HN . 18472 1 319 . 1 1 70 70 GLN C C 13 179.944 0.018 . 1 . . . . . 70 Q C . 18472 1 320 . 1 1 70 70 GLN CA C 13 58.905 0.015 . 1 . . . . . 70 Q CA . 18472 1 321 . 1 1 70 70 GLN CB C 13 30.617 0.000 . 1 . . . . . 70 Q CB . 18472 1 322 . 1 1 70 70 GLN N N 15 120.631 0.024 . 1 . . . . . 70 Q N . 18472 1 323 . 1 1 71 71 LEU H H 1 8.039 0.005 . 1 . . . . . 71 L NH . 18472 1 324 . 1 1 71 71 LEU C C 13 179.352 0.016 . 1 . . . . . 71 L C . 18472 1 325 . 1 1 71 71 LEU CA C 13 57.668 0.046 . 1 . . . . . 71 L CA . 18472 1 326 . 1 1 71 71 LEU CB C 13 41.013 0.000 . 1 . . . . . 71 L CB . 18472 1 327 . 1 1 71 71 LEU N N 15 120.921 0.022 . 1 . . . . . 71 L N . 18472 1 328 . 1 1 72 72 LEU H H 1 8.479 0.004 . 1 . . . . . 72 L HN . 18472 1 329 . 1 1 72 72 LEU C C 13 178.228 0.000 . 1 . . . . . 72 L C . 18472 1 330 . 1 1 72 72 LEU CA C 13 58.673 0.016 . 1 . . . . . 72 L CA . 18472 1 331 . 1 1 72 72 LEU CB C 13 41.105 0.010 . 1 . . . . . 72 L CB . 18472 1 332 . 1 1 72 72 LEU N N 15 122.945 0.012 . 1 . . . . . 72 L N . 18472 1 333 . 1 1 73 73 GLU H H 1 8.503 0.005 . 1 . . . . . 73 E HN . 18472 1 334 . 1 1 73 73 GLU C C 13 178.683 0.002 . 1 . . . . . 73 E C . 18472 1 335 . 1 1 73 73 GLU CA C 13 59.976 0.025 . 1 . . . . . 73 E CA . 18472 1 336 . 1 1 73 73 GLU CB C 13 29.069 0.038 . 1 . . . . . 73 E CB . 18472 1 337 . 1 1 73 73 GLU N N 15 121.500 0.042 . 1 . . . . . 73 E N . 18472 1 338 . 1 1 74 74 ARG H H 1 7.517 0.003 . 1 . . . . . 74 R HN . 18472 1 339 . 1 1 74 74 ARG C C 13 178.891 0.036 . 1 . . . . . 74 R C . 18472 1 340 . 1 1 74 74 ARG CA C 13 58.649 0.033 . 1 . . . . . 74 R CA . 18472 1 341 . 1 1 74 74 ARG CB C 13 29.247 0.021 . 1 . . . . . 74 R CB . 18472 1 342 . 1 1 74 74 ARG N N 15 119.175 0.025 . 1 . . . . . 74 R N . 18472 1 343 . 1 1 75 75 HIS H H 1 8.187 0.004 . 1 . . . . . 75 H HN . 18472 1 344 . 1 1 75 75 HIS C C 13 178.241 0.008 . 1 . . . . . 75 H C . 18472 1 345 . 1 1 75 75 HIS CA C 13 59.846 0.032 . 1 . . . . . 75 H CA . 18472 1 346 . 1 1 75 75 HIS CB C 13 28.973 0.000 . 1 . . . . . 75 H CB . 18472 1 347 . 1 1 75 75 HIS N N 15 121.388 0.007 . 1 . . . . . 75 H N . 18472 1 348 . 1 1 76 76 ALA H H 1 9.373 0.003 . 1 . . . . . 76 A HN . 18472 1 349 . 1 1 76 76 ALA C C 13 178.843 0.012 . 1 . . . . . 76 A C . 18472 1 350 . 1 1 76 76 ALA CA C 13 55.699 0.034 . 1 . . . . . 76 A CA . 18472 1 351 . 1 1 76 76 ALA CB C 13 17.262 0.071 . 1 . . . . . 76 A CB . 18472 1 352 . 1 1 76 76 ALA N N 15 123.138 0.029 . 1 . . . . . 76 A N . 18472 1 353 . 1 1 77 77 ASN H H 1 8.156 0.008 . 1 . . . . . 77 N HN . 18472 1 354 . 1 1 77 77 ASN C C 13 177.452 0.017 . 1 . . . . . 77 N C . 18472 1 355 . 1 1 77 77 ASN CA C 13 56.852 0.004 . 1 . . . . . 77 N CA . 18472 1 356 . 1 1 77 77 ASN CB C 13 38.613 0.042 . 1 . . . . . 77 N CB . 18472 1 357 . 1 1 77 77 ASN N N 15 117.042 0.071 . 1 . . . . . 77 N N . 18472 1 358 . 1 1 78 78 HIS H H 1 7.758 0.004 . 1 . . . . . 78 H HN . 18472 1 359 . 1 1 78 78 HIS C C 13 177.744 0.012 . 1 . . . . . 78 H C . 18472 1 360 . 1 1 78 78 HIS CA C 13 59.088 0.007 . 1 . . . . . 78 H CA . 18472 1 361 . 1 1 78 78 HIS CB C 13 29.315 0.000 . 1 . . . . . 78 H CB . 18472 1 362 . 1 1 78 78 HIS N N 15 119.340 0.019 . 1 . . . . . 78 H N . 18472 1 363 . 1 1 79 79 CYS H H 1 8.495 0.005 . 1 . . . . . 79 C HN . 18472 1 364 . 1 1 79 79 CYS C C 13 177.390 0.037 . 1 . . . . . 79 C C . 18472 1 365 . 1 1 79 79 CYS CA C 13 63.881 0.035 . 1 . . . . . 79 C CA . 18472 1 366 . 1 1 79 79 CYS CB C 13 26.583 0.000 . 1 . . . . . 79 C CB . 18472 1 367 . 1 1 79 79 CYS N N 15 118.279 0.011 . 1 . . . . . 79 C N . 18472 1 368 . 1 1 80 80 VAL H H 1 8.330 0.004 . 1 . . . . . 80 V HN . 18472 1 369 . 1 1 80 80 VAL C C 13 176.349 0.017 . 1 . . . . . 80 V C . 18472 1 370 . 1 1 80 80 VAL CA C 13 66.986 0.024 . 1 . . . . . 80 V CA . 18472 1 371 . 1 1 80 80 VAL CB C 13 30.519 0.001 . 1 . . . . . 80 V CB . 18472 1 372 . 1 1 80 80 VAL N N 15 121.330 0.035 . 1 . . . . . 80 V N . 18472 1 373 . 1 1 81 81 ALA H H 1 7.925 0.004 . 1 . . . . . 81 A HN . 18472 1 374 . 1 1 81 81 ALA C C 13 180.691 0.027 . 1 . . . . . 81 A C . 18472 1 375 . 1 1 81 81 ALA CA C 13 55.155 0.018 . 1 . . . . . 81 A CA . 18472 1 376 . 1 1 81 81 ALA CB C 13 17.544 0.018 . 1 . . . . . 81 A CB . 18472 1 377 . 1 1 81 81 ALA N N 15 121.523 0.036 . 1 . . . . . 81 A N . 18472 1 378 . 1 1 82 82 LYS H H 1 7.926 0.004 . 1 . . . . . 82 K HN . 18472 1 379 . 1 1 82 82 LYS C C 13 177.343 0.004 . 1 . . . . . 82 K C . 18472 1 380 . 1 1 82 82 LYS CA C 13 59.284 0.011 . 1 . . . . . 82 K CA . 18472 1 381 . 1 1 82 82 LYS CB C 13 31.565 0.006 . 1 . . . . . 82 K CB . 18472 1 382 . 1 1 82 82 LYS N N 15 119.357 0.022 . 1 . . . . . 82 K N . 18472 1 383 . 1 1 83 83 ALA H H 1 7.587 0.004 . 1 . . . . . 83 A HN . 18472 1 384 . 1 1 83 83 ALA C C 13 179.529 0.002 . 1 . . . . . 83 A C . 18472 1 385 . 1 1 83 83 ALA CA C 13 54.614 0.018 . 1 . . . . . 83 A CA . 18472 1 386 . 1 1 83 83 ALA CB C 13 17.567 0.000 . 1 . . . . . 83 A CB . 18472 1 387 . 1 1 83 83 ALA N N 15 122.156 0.020 . 1 . . . . . 83 A N . 18472 1 388 . 1 1 84 84 ILE H H 1 7.703 0.007 . 1 . . . . . 84 I HN . 18472 1 389 . 1 1 84 84 ILE C C 13 178.472 0.015 . 1 . . . . . 84 I C . 18472 1 390 . 1 1 84 84 ILE CA C 13 65.208 0.023 . 1 . . . . . 84 I CA . 18472 1 391 . 1 1 84 84 ILE CB C 13 37.977 0.033 . 1 . . . . . 84 I CB . 18472 1 392 . 1 1 84 84 ILE N N 15 116.023 0.025 . 1 . . . . . 84 I N . 18472 1 393 . 1 1 85 85 ARG H H 1 7.731 0.003 . 1 . . . . . 85 R HN . 18472 1 394 . 1 1 85 85 ARG C C 13 178.561 0.025 . 1 . . . . . 85 R C . 18472 1 395 . 1 1 85 85 ARG CA C 13 58.795 0.040 . 1 . . . . . 85 R CA . 18472 1 396 . 1 1 85 85 ARG CB C 13 29.823 0.003 . 1 . . . . . 85 R CB . 18472 1 397 . 1 1 85 85 ARG N N 15 119.326 0.018 . 1 . . . . . 85 R N . 18472 1 398 . 1 1 86 86 GLU H H 1 8.415 0.004 . 1 . . . . . 86 E HN . 18472 1 399 . 1 1 86 86 GLU C C 13 177.955 0.015 . 1 . . . . . 86 E C . 18472 1 400 . 1 1 86 86 GLU CA C 13 57.016 0.023 . 1 . . . . . 86 E CA . 18472 1 401 . 1 1 86 86 GLU CB C 13 29.715 0.079 . 1 . . . . . 86 E CB . 18472 1 402 . 1 1 86 86 GLU N N 15 116.320 0.037 . 1 . . . . . 86 E N . 18472 1 403 . 1 1 87 87 GLY H H 1 8.135 0.003 . 1 . . . . . 87 G HN . 18472 1 404 . 1 1 87 87 GLY C C 13 173.623 0.004 . 1 . . . . . 87 G C . 18472 1 405 . 1 1 87 87 GLY CA C 13 45.688 0.049 . 1 . . . . . 87 G CA . 18472 1 406 . 1 1 87 87 GLY N N 15 109.093 0.046 . 1 . . . . . 87 G N . 18472 1 407 . 1 1 88 88 SER H H 1 7.446 0.007 . 1 . . . . . 88 S HN . 18472 1 408 . 1 1 88 88 SER C C 13 174.885 0.010 . 1 . . . . . 88 S C . 18472 1 409 . 1 1 88 88 SER CA C 13 56.665 0.045 . 1 . . . . . 88 S CA . 18472 1 410 . 1 1 88 88 SER CB C 13 63.775 0.000 . 1 . . . . . 88 S CB . 18472 1 411 . 1 1 88 88 SER N N 15 112.100 0.026 . 1 . . . . . 88 S N . 18472 1 412 . 1 1 89 89 GLY H H 1 8.885 0.006 . 1 . . . . . 89 G HN . 18472 1 413 . 1 1 89 89 GLY C C 13 174.201 0.009 . 1 . . . . . 89 G C . 18472 1 414 . 1 1 89 89 GLY CA C 13 45.936 0.019 . 1 . . . . . 89 G CA . 18472 1 415 . 1 1 89 89 GLY N N 15 113.026 0.020 . 1 . . . . . 89 G N . 18472 1 416 . 1 1 90 90 GLU H H 1 8.063 0.003 . 1 . . . . . 90 E HN . 18472 1 417 . 1 1 90 90 GLU C C 13 178.666 0.016 . 1 . . . . . 90 E C . 18472 1 418 . 1 1 90 90 GLU CA C 13 60.748 0.060 . 1 . . . . . 90 E CA . 18472 1 419 . 1 1 90 90 GLU CB C 13 28.861 0.078 . 1 . . . . . 90 E CB . 18472 1 420 . 1 1 90 90 GLU N N 15 120.913 0.017 . 1 . . . . . 90 E N . 18472 1 421 . 1 1 91 91 GLN H H 1 8.535 0.004 . 1 . . . . . 91 Q HN . 18472 1 422 . 1 1 91 91 GLN C C 13 178.579 0.018 . 1 . . . . . 91 Q C . 18472 1 423 . 1 1 91 91 GLN CA C 13 58.745 0.037 . 1 . . . . . 91 Q CA . 18472 1 424 . 1 1 91 91 GLN CB C 13 27.406 0.000 . 1 . . . . . 91 Q CB . 18472 1 425 . 1 1 91 91 GLN N N 15 119.171 0.021 . 1 . . . . . 91 Q N . 18472 1 426 . 1 1 92 92 SER H H 1 8.135 0.006 . 1 . . . . . 92 S HN . 18472 1 427 . 1 1 92 92 SER C C 13 177.417 0.003 . 1 . . . . . 92 S C . 18472 1 428 . 1 1 92 92 SER CA C 13 62.425 0.037 . 1 . . . . . 92 S CA . 18472 1 429 . 1 1 92 92 SER N N 15 116.782 0.037 . 1 . . . . . 92 S N . 18472 1 430 . 1 1 93 93 LEU H H 1 8.342 0.005 . 1 . . . . . 93 L HN . 18472 1 431 . 1 1 93 93 LEU C C 13 178.490 0.018 . 1 . . . . . 93 L C . 18472 1 432 . 1 1 93 93 LEU CA C 13 57.506 0.015 . 1 . . . . . 93 L CA . 18472 1 433 . 1 1 93 93 LEU CB C 13 40.868 0.044 . 1 . . . . . 93 L CB . 18472 1 434 . 1 1 93 93 LEU N N 15 121.632 0.022 . 1 . . . . . 93 L N . 18472 1 435 . 1 1 94 94 ARG H H 1 7.494 0.002 . 1 . . . . . 94 R HN . 18472 1 436 . 1 1 94 94 ARG C C 13 178.456 0.015 . 1 . . . . . 94 R C . 18472 1 437 . 1 1 94 94 ARG CA C 13 59.293 0.045 . 1 . . . . . 94 R CA . 18472 1 438 . 1 1 94 94 ARG CB C 13 28.978 0.000 . 1 . . . . . 94 R CB . 18472 1 439 . 1 1 94 94 ARG N N 15 120.298 0.039 . 1 . . . . . 94 R N . 18472 1 440 . 1 1 95 95 GLU H H 1 7.834 0.003 . 1 . . . . . 95 E HN . 18472 1 441 . 1 1 95 95 GLU C C 13 180.487 0.024 . 1 . . . . . 95 E C . 18472 1 442 . 1 1 95 95 GLU CA C 13 58.815 0.019 . 1 . . . . . 95 E CA . 18472 1 443 . 1 1 95 95 GLU CB C 13 29.367 0.011 . 1 . . . . . 95 E CB . 18472 1 444 . 1 1 95 95 GLU N N 15 118.034 0.012 . 1 . . . . . 95 E N . 18472 1 445 . 1 1 96 96 LEU H H 1 8.276 0.005 . 1 . . . . . 96 L HN . 18472 1 446 . 1 1 96 96 LEU C C 13 178.474 0.018 . 1 . . . . . 96 L C . 18472 1 447 . 1 1 96 96 LEU CA C 13 58.043 0.023 . 1 . . . . . 96 L CA . 18472 1 448 . 1 1 96 96 LEU CB C 13 41.540 0.027 . 1 . . . . . 96 L CB . 18472 1 449 . 1 1 96 96 LEU N N 15 122.339 0.032 . 1 . . . . . 96 L N . 18472 1 450 . 1 1 97 97 MET H H 1 8.692 0.004 . 1 . . . . . 97 M HN . 18472 1 451 . 1 1 97 97 MET C C 13 179.192 0.002 . 1 . . . . . 97 M C . 18472 1 452 . 1 1 97 97 MET CA C 13 55.908 0.020 . 1 . . . . . 97 M CA . 18472 1 453 . 1 1 97 97 MET CB C 13 28.748 0.070 . 1 . . . . . 97 M CB . 18472 1 454 . 1 1 97 97 MET N N 15 117.630 0.034 . 1 . . . . . 97 M N . 18472 1 455 . 1 1 98 98 ASP H H 1 8.288 0.004 . 1 . . . . . 98 D HN . 18472 1 456 . 1 1 98 98 ASP C C 13 179.123 0.010 . 1 . . . . . 98 D C . 18472 1 457 . 1 1 98 98 ASP CA C 13 57.590 0.028 . 1 . . . . . 98 D CA . 18472 1 458 . 1 1 98 98 ASP CB C 13 39.828 0.000 . 1 . . . . . 98 D CB . 18472 1 459 . 1 1 98 98 ASP N N 15 120.115 0.039 . 1 . . . . . 98 D N . 18472 1 460 . 1 1 99 99 VAL H H 1 7.160 0.002 . 1 . . . . . 99 V HN . 18472 1 461 . 1 1 99 99 VAL C C 13 177.504 0.013 . 1 . . . . . 99 V C . 18472 1 462 . 1 1 99 99 VAL CA C 13 65.758 0.006 . 1 . . . . . 99 V CA . 18472 1 463 . 1 1 99 99 VAL CB C 13 31.414 0.000 . 1 . . . . . 99 V CB . 18472 1 464 . 1 1 99 99 VAL N N 15 118.008 0.030 . 1 . . . . . 99 V N . 18472 1 465 . 1 1 100 100 ILE H H 1 8.182 0.005 . 1 . . . . . 100 I NH . 18472 1 466 . 1 1 100 100 ILE C C 13 177.688 0.007 . 1 . . . . . 100 I C . 18472 1 467 . 1 1 100 100 ILE CA C 13 65.971 0.033 . 1 . . . . . 100 I CA . 18472 1 468 . 1 1 100 100 ILE CB C 13 37.213 0.024 . 1 . . . . . 100 I CB . 18472 1 469 . 1 1 100 100 ILE N N 15 122.089 0.001 . 1 . . . . . 100 I N . 18472 1 470 . 1 1 101 101 LYS H H 1 8.487 0.006 . 1 . . . . . 101 K HN . 18472 1 471 . 1 1 101 101 LYS C C 13 178.513 0.010 . 1 . . . . . 101 K C . 18472 1 472 . 1 1 101 101 LYS CA C 13 59.720 0.060 . 1 . . . . . 101 K CA . 18472 1 473 . 1 1 101 101 LYS CB C 13 31.768 0.030 . 1 . . . . . 101 K CB . 18472 1 474 . 1 1 101 101 LYS N N 15 117.422 0.026 . 1 . . . . . 101 K N . 18472 1 475 . 1 1 102 102 GLN H H 1 7.273 0.004 . 1 . . . . . 102 Q HN . 18472 1 476 . 1 1 102 102 GLN C C 13 177.012 0.021 . 1 . . . . . 102 Q C . 18472 1 477 . 1 1 102 102 GLN CA C 13 56.985 0.031 . 1 . . . . . 102 Q CA . 18472 1 478 . 1 1 102 102 GLN CB C 13 27.867 0.045 . 1 . . . . . 102 Q CB . 18472 1 479 . 1 1 102 102 GLN N N 15 116.354 0.029 . 1 . . . . . 102 Q N . 18472 1 480 . 1 1 103 103 PHE H H 1 8.109 0.004 . 1 . . . . . 103 F HN . 18472 1 481 . 1 1 103 103 PHE C C 13 175.632 0.029 . 1 . . . . . 103 F C . 18472 1 482 . 1 1 103 103 PHE CA C 13 59.329 0.026 . 1 . . . . . 103 F CA . 18472 1 483 . 1 1 103 103 PHE CB C 13 39.922 0.023 . 1 . . . . . 103 F CB . 18472 1 484 . 1 1 103 103 PHE N N 15 118.556 0.030 . 1 . . . . . 103 F N . 18472 1 485 . 1 1 104 104 ALA H H 1 7.946 0.002 . 1 . . . . . 104 A HN . 18472 1 486 . 1 1 104 104 ALA C C 13 175.672 0.020 . 1 . . . . . 104 A C . 18472 1 487 . 1 1 104 104 ALA CA C 13 51.834 0.053 . 1 . . . . . 104 A CA . 18472 1 488 . 1 1 104 104 ALA CB C 13 18.514 0.015 . 1 . . . . . 104 A CB . 18472 1 489 . 1 1 104 104 ALA N N 15 120.781 0.019 . 1 . . . . . 104 A N . 18472 1 490 . 1 1 105 105 LYS H H 1 7.186 0.003 . 1 . . . . . 105 K HN . 18472 1 491 . 1 1 105 105 LYS C C 13 181.312 0.000 . 1 . . . . . 105 K C . 18472 1 492 . 1 1 105 105 LYS CA C 13 58.254 0.000 . 1 . . . . . 105 K CA . 18472 1 493 . 1 1 105 105 LYS CB C 13 32.796 0.000 . 1 . . . . . 105 K CB . 18472 1 494 . 1 1 105 105 LYS N N 15 125.377 0.024 . 1 . . . . . 105 K N . 18472 1 stop_ save_