data_17205 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17205 _Entry.Title ; Chemical shift of fully reduced Cox17 from Yeast. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-24 _Entry.Accession_date 2010-09-24 _Entry.Last_release_date 2011-03-07 _Entry.Original_release_date 2011-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical shift of fully reduced Cox17 from Yeast.' _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 Ivano Bertini . . . 17205 2 'Isabella C' Felli . . . 17205 3 Leonardo Gonelli . . . 17205 4 'Vasantha Kumar' 'Machohally Venkateshaiah' . . . 17205 5 Roberta Pierttelli . . . 17205 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Florence' . 17205 1 . 'Center for Magnetic Resonance' . 17205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 17205 '15N chemical shifts' 67 17205 '1H chemical shifts' 64 17205 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 . . 2011-03-07 2010-09-24 original author . 17205 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17205 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21351349 _Citation.Full_citation . _Citation.Title '(13) C direct-detection biomolecular NMR spectroscopy in living cells.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 50 _Citation.Journal_issue 10 _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 2339 _Citation.Page_last 2341 _Citation.Year 2011 _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 Ivano Bertini . . . 17205 1 2 Isabella Felli . C. . 17205 1 3 Leonardo Gonnelli . . . 17205 1 4 Vasantha 'Kumar M' . . 5th 17205 1 5 Roberta Pierattelli . . . 17205 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17205 _Assembly.ID 1 _Assembly.Name 'Cox17y monomer reduced' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8056 _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 Cox17 1 $Cytochrom_C_oxidase_chaperone A . yes native no no . . . 17205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cytochrom_C_oxidase_chaperone _Entity.Sf_category entity _Entity.Sf_framecode Cytochrom_C_oxidase_chaperone _Entity.Entry_ID 17205 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cytochrom_C_oxidase_chaperone _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTETDKKQEQENHAECEDKP KPCCVCKPEKEERDTCILFN GQDSEKCKEFIEKYKECMKG YGFEVPSAN ; _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 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Full length' _Entity.Mutation no _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1U96 . "Solution Structure Of Yeast Cox17 With Copper Bound" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 2 no PDB 1U97 . "Solution Structure Of Apo Yeast Cox17" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 3 no PDB 1Z2G . "Solution Structure Of Apo, Oxidized Yeast Cox17" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 4 no DBJ GAA24879 . "K7_Cox17p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 5 no EMBL CAA97453 . "COX17 [Saccharomyces cerevisiae]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 6 no EMBL CAY81230 . "Cox17p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 7 no GB AAA85477 . "approximately 300 nucleotides distal from helicase gene [Saccharomyces cerevisiae]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 8 no GB AHY78398 . "Cox17p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 9 no GB AJP40178 . "Cox17p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 10 no GB AJV46081 . "Cox17p [Saccharomyces cerevisiae YJM1083]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 11 no GB AJV46531 . "Cox17p [Saccharomyces cerevisiae YJM1129]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 12 no REF NP_013092 . "copper metallochaperone COX17 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 13 no SP Q12287 . "RecName: Full=Cytochrome c oxidase copper chaperone" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 1 14 no TPG DAA09309 . "TPA: copper metallochaperone COX17 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 69 100.00 100.00 3.51e-40 . . . . 17205 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 . 17205 1 2 . THR . 17205 1 3 . GLU . 17205 1 4 . THR . 17205 1 5 . ASP . 17205 1 6 . LYS . 17205 1 7 . LYS . 17205 1 8 . GLN . 17205 1 9 . GLU . 17205 1 10 . GLN . 17205 1 11 . GLU . 17205 1 12 . ASN . 17205 1 13 . HIS . 17205 1 14 . ALA . 17205 1 15 . GLU . 17205 1 16 . CYS . 17205 1 17 . GLU . 17205 1 18 . ASP . 17205 1 19 . LYS . 17205 1 20 . PRO . 17205 1 21 . LYS . 17205 1 22 . PRO . 17205 1 23 . CYS . 17205 1 24 . CYS . 17205 1 25 . VAL . 17205 1 26 . CYS . 17205 1 27 . LYS . 17205 1 28 . PRO . 17205 1 29 . GLU . 17205 1 30 . LYS . 17205 1 31 . GLU . 17205 1 32 . GLU . 17205 1 33 . ARG . 17205 1 34 . ASP . 17205 1 35 . THR . 17205 1 36 . CYS . 17205 1 37 . ILE . 17205 1 38 . LEU . 17205 1 39 . PHE . 17205 1 40 . ASN . 17205 1 41 . GLY . 17205 1 42 . GLN . 17205 1 43 . ASP . 17205 1 44 . SER . 17205 1 45 . GLU . 17205 1 46 . LYS . 17205 1 47 . CYS . 17205 1 48 . LYS . 17205 1 49 . GLU . 17205 1 50 . PHE . 17205 1 51 . ILE . 17205 1 52 . GLU . 17205 1 53 . LYS . 17205 1 54 . TYR . 17205 1 55 . LYS . 17205 1 56 . GLU . 17205 1 57 . CYS . 17205 1 58 . MET . 17205 1 59 . LYS . 17205 1 60 . GLY . 17205 1 61 . TYR . 17205 1 62 . GLY . 17205 1 63 . PHE . 17205 1 64 . GLU . 17205 1 65 . VAL . 17205 1 66 . PRO . 17205 1 67 . SER . 17205 1 68 . ALA . 17205 1 69 . ASN . 17205 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 17205 1 . THR 2 2 17205 1 . GLU 3 3 17205 1 . THR 4 4 17205 1 . ASP 5 5 17205 1 . LYS 6 6 17205 1 . LYS 7 7 17205 1 . GLN 8 8 17205 1 . GLU 9 9 17205 1 . GLN 10 10 17205 1 . GLU 11 11 17205 1 . ASN 12 12 17205 1 . HIS 13 13 17205 1 . ALA 14 14 17205 1 . GLU 15 15 17205 1 . CYS 16 16 17205 1 . GLU 17 17 17205 1 . ASP 18 18 17205 1 . LYS 19 19 17205 1 . PRO 20 20 17205 1 . LYS 21 21 17205 1 . PRO 22 22 17205 1 . CYS 23 23 17205 1 . CYS 24 24 17205 1 . VAL 25 25 17205 1 . CYS 26 26 17205 1 . LYS 27 27 17205 1 . PRO 28 28 17205 1 . GLU 29 29 17205 1 . LYS 30 30 17205 1 . GLU 31 31 17205 1 . GLU 32 32 17205 1 . ARG 33 33 17205 1 . ASP 34 34 17205 1 . THR 35 35 17205 1 . CYS 36 36 17205 1 . ILE 37 37 17205 1 . LEU 38 38 17205 1 . PHE 39 39 17205 1 . ASN 40 40 17205 1 . GLY 41 41 17205 1 . GLN 42 42 17205 1 . ASP 43 43 17205 1 . SER 44 44 17205 1 . GLU 45 45 17205 1 . LYS 46 46 17205 1 . CYS 47 47 17205 1 . LYS 48 48 17205 1 . GLU 49 49 17205 1 . PHE 50 50 17205 1 . ILE 51 51 17205 1 . GLU 52 52 17205 1 . LYS 53 53 17205 1 . TYR 54 54 17205 1 . LYS 55 55 17205 1 . GLU 56 56 17205 1 . CYS 57 57 17205 1 . MET 58 58 17205 1 . LYS 59 59 17205 1 . GLY 60 60 17205 1 . TYR 61 61 17205 1 . GLY 62 62 17205 1 . PHE 63 63 17205 1 . GLU 64 64 17205 1 . VAL 65 65 17205 1 . PRO 66 66 17205 1 . SER 67 67 17205 1 . ALA 68 68 17205 1 . ASN 69 69 17205 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 17205 _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 $Cytochrom_C_oxidase_chaperone . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Metazoa Saccharomyces cerevisiae . . . . . . . . . . . . . . . . COX17 . . . . 17205 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 17205 _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 $Cytochrom_C_oxidase_chaperone . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) GOLD' . . . . . . . . . . . . . . . pET-3a . . . . . . 17205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Cox17y _Sample.Sf_category sample _Sample.Sf_framecode Cox17y _Sample.Entry_ID 17205 _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 'Cytochrom C oxidase chaperone' '[U-13C; U-15N]' . . 1 $Cytochrom_C_oxidase_chaperone . . 1.8 . . mM . . . . 17205 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17205 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17205 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 17205 _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 7 . pH 17205 1 pressure 1 . atm 17205 1 temperature 298 . K 17205 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17205 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17205 1 'Keller and Wuthrich' . . 17205 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17205 1 'data analysis' 17205 1 processing 17205 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 17205 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Cryo TXO' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17205 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Cryo TXI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17205 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Cryo TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17205 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'Cryo TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17205 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'Cryo TXO' . . 17205 1 2 spectrometer_2 Bruker Avance . 800 'Cryo TXI' . . 17205 1 3 spectrometer_3 Bruker Avance . 900 'Cryo TCI' . . 17205 1 4 spectrometer_4 Bruker Avance . 700 'Cryo TCI' . . 17205 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 17205 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D (H)CBCACON-IPAP' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 1 2 '3D (H)NCANCO-IPAP' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 1 3 '3D (H)CBCANCO-IPAP' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 1 4 '3D COCON-IPAP' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 1 5 '3D HNCO' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17205 1 6 '3D HNCANNH' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17205 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17205 1 8 '3D CBCANH' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17205 1 9 '3D CC(CO)NH' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 17205 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17205 1 11 '2D CACO' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 1 12 '2D CON' no . . . . . . . . . . 1 $Cox17y isotropic . . . $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17205 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 17205 _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 dioxane 'methylene carbons' . . . . ppm 69.3 external direct 1.0 . . . . . . . . . 17205 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 17205 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external direct 1.0 . . . . . . . . . 17205 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 17205 _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 '3D (H)CBCACON-IPAP' . . . 17205 1 2 '3D (H)NCANCO-IPAP' . . . 17205 1 3 '3D (H)CBCANCO-IPAP' . . . 17205 1 4 '3D COCON-IPAP' . . . 17205 1 5 '3D HNCO' . . . 17205 1 6 '3D HNCANNH' . . . 17205 1 7 '3D CBCA(CO)NH' . . . 17205 1 8 '3D CBCANH' . . . 17205 1 10 '2D 1H-15N HSQC' . . . 17205 1 11 '2D CACO' . . . 17205 1 12 '2D CON' . . . 17205 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 17205 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 1 1 MET C C 13 174.302 0.05 . 1 . . . . 1 MET C . 17205 1 2 . 1 1 1 1 MET CA C 13 55.551 0.1 . 1 . . . . 1 MET CA . 17205 1 3 . 1 1 1 1 MET CB C 13 33.704 0.1 . 1 . . . . 1 MET CB . 17205 1 4 . 1 1 2 2 THR H H 1 9.000 0.05 . 1 . . . . 2 THR H . 17205 1 5 . 1 1 2 2 THR C C 13 174.531 0.05 . 1 . . . . 2 THR C . 17205 1 6 . 1 1 2 2 THR CA C 13 62.049 0.1 . 1 . . . . 2 THR CA . 17205 1 7 . 1 1 2 2 THR CB C 13 70.181 0.1 . 1 . . . . 2 THR CB . 17205 1 8 . 1 1 2 2 THR N N 15 117.735 0.1 . 1 . . . . 2 THR N . 17205 1 9 . 1 1 3 3 GLU H H 1 8.691 0.05 . 1 . . . . 3 GLU H . 17205 1 10 . 1 1 3 3 GLU C C 13 177.031 0.05 . 1 . . . . 3 GLU C . 17205 1 11 . 1 1 3 3 GLU CA C 13 57.152 0.1 . 1 . . . . 3 GLU CA . 17205 1 12 . 1 1 3 3 GLU CB C 13 30.172 0.1 . 1 . . . . 3 GLU CB . 17205 1 13 . 1 1 3 3 GLU N N 15 123.775 0.1 . 1 . . . . 3 GLU N . 17205 1 14 . 1 1 4 4 THR H H 1 8.082 0.05 . 1 . . . . 4 THR H . 17205 1 15 . 1 1 4 4 THR C C 13 174.577 0.05 . 1 . . . . 4 THR C . 17205 1 16 . 1 1 4 4 THR CA C 13 62.449 0.1 . 1 . . . . 4 THR CA . 17205 1 17 . 1 1 4 4 THR CB C 13 69.623 0.1 . 1 . . . . 4 THR CB . 17205 1 18 . 1 1 4 4 THR N N 15 114.339 0.1 . 1 . . . . 4 THR N . 17205 1 19 . 1 1 5 5 ASP H H 1 8.150 0.05 . 1 . . . . 5 ASP H . 17205 1 20 . 1 1 5 5 ASP C C 13 176.420 0.05 . 1 . . . . 5 ASP C . 17205 1 21 . 1 1 5 5 ASP CA C 13 54.692 0.1 . 1 . . . . 5 ASP CA . 17205 1 22 . 1 1 5 5 ASP CB C 13 41.109 0.1 . 1 . . . . 5 ASP CB . 17205 1 23 . 1 1 5 5 ASP N N 15 122.674 0.1 . 1 . . . . 5 ASP N . 17205 1 24 . 1 1 6 6 LYS H H 1 8.065 0.05 . 1 . . . . 6 LYS H . 17205 1 25 . 1 1 6 6 LYS C C 13 176.851 0.05 . 1 . . . . 6 LYS C . 17205 1 26 . 1 1 6 6 LYS CA C 13 56.571 0.1 . 1 . . . . 6 LYS CA . 17205 1 27 . 1 1 6 6 LYS CB C 13 32.820 0.1 . 1 . . . . 6 LYS CB . 17205 1 28 . 1 1 6 6 LYS N N 15 121.718 0.1 . 1 . . . . 6 LYS N . 17205 1 29 . 1 1 7 7 LYS H H 1 8.223 0.05 . 1 . . . . 7 LYS H . 17205 1 30 . 1 1 7 7 LYS C C 13 176.937 0.05 . 1 . . . . 7 LYS C . 17205 1 31 . 1 1 7 7 LYS CA C 13 56.618 0.1 . 1 . . . . 7 LYS CA . 17205 1 32 . 1 1 7 7 LYS CB C 13 32.770 0.1 . 1 . . . . 7 LYS CB . 17205 1 33 . 1 1 7 7 LYS N N 15 122.652 0.1 . 1 . . . . 7 LYS N . 17205 1 34 . 1 1 8 8 GLN H H 1 8.310 0.05 . 1 . . . . 8 GLN H . 17205 1 35 . 1 1 8 8 GLN C C 13 176.346 0.05 . 1 . . . . 8 GLN C . 17205 1 36 . 1 1 8 8 GLN CA C 13 56.564 0.1 . 1 . . . . 8 GLN CA . 17205 1 37 . 1 1 8 8 GLN CB C 13 29.300 0.1 . 1 . . . . 8 GLN CB . 17205 1 38 . 1 1 8 8 GLN N N 15 121.364 0.1 . 1 . . . . 8 GLN N . 17205 1 39 . 1 1 9 9 GLU H H 1 8.348 0.05 . 1 . . . . 9 GLU H . 17205 1 40 . 1 1 9 9 GLU C C 13 176.722 0.05 . 1 . . . . 9 GLU C . 17205 1 41 . 1 1 9 9 GLU CA C 13 56.938 0.1 . 1 . . . . 9 GLU CA . 17205 1 42 . 1 1 9 9 GLU CB C 13 30.194 0.1 . 1 . . . . 9 GLU CB . 17205 1 43 . 1 1 9 9 GLU N N 15 122.116 0.1 . 1 . . . . 9 GLU N . 17205 1 44 . 1 1 10 10 GLN H H 1 8.268 0.05 . 1 . . . . 10 GLN H . 17205 1 45 . 1 1 10 10 GLN C C 13 176.121 0.05 . 1 . . . . 10 GLN C . 17205 1 46 . 1 1 10 10 GLN CA C 13 56.010 0.1 . 1 . . . . 10 GLN CA . 17205 1 47 . 1 1 10 10 GLN CB C 13 29.510 0.1 . 1 . . . . 10 GLN CB . 17205 1 48 . 1 1 10 10 GLN N N 15 120.566 0.1 . 1 . . . . 10 GLN N . 17205 1 49 . 1 1 11 11 GLU H H 1 8.320 0.05 . 1 . . . . 11 GLU H . 17205 1 50 . 1 1 11 11 GLU C C 13 176.163 0.05 . 1 . . . . 11 GLU C . 17205 1 51 . 1 1 11 11 GLU CA C 13 56.780 0.1 . 1 . . . . 11 GLU CA . 17205 1 52 . 1 1 11 11 GLU CB C 13 30.323 0.1 . 1 . . . . 11 GLU CB . 17205 1 53 . 1 1 11 11 GLU N N 15 121.977 0.1 . 1 . . . . 11 GLU N . 17205 1 54 . 1 1 12 12 ASN H H 1 8.337 0.05 . 1 . . . . 12 ASN H . 17205 1 55 . 1 1 12 12 ASN C C 13 175.040 0.05 . 1 . . . . 12 ASN C . 17205 1 56 . 1 1 12 12 ASN CA C 13 53.192 0.1 . 1 . . . . 12 ASN CA . 17205 1 57 . 1 1 12 12 ASN CB C 13 38.975 0.1 . 1 . . . . 12 ASN CB . 17205 1 58 . 1 1 12 12 ASN N N 15 119.733 0.1 . 1 . . . . 12 ASN N . 17205 1 59 . 1 1 13 13 HIS H H 1 8.323 0.05 . 1 . . . . 13 HIS H . 17205 1 60 . 1 1 13 13 HIS C C 13 174.634 0.05 . 1 . . . . 13 HIS C . 17205 1 61 . 1 1 13 13 HIS CA C 13 55.752 0.1 . 1 . . . . 13 HIS CA . 17205 1 62 . 1 1 13 13 HIS CB C 13 29.753 0.1 . 1 . . . . 13 HIS CB . 17205 1 63 . 1 1 13 13 HIS N N 15 120.398 0.1 . 1 . . . . 13 HIS N . 17205 1 64 . 1 1 14 14 ALA H H 1 8.212 0.05 . 1 . . . . 14 ALA H . 17205 1 65 . 1 1 14 14 ALA C C 13 177.811 0.05 . 1 . . . . 14 ALA C . 17205 1 66 . 1 1 14 14 ALA CA C 13 52.719 0.1 . 1 . . . . 14 ALA CA . 17205 1 67 . 1 1 14 14 ALA CB C 13 19.440 0.1 . 1 . . . . 14 ALA CB . 17205 1 68 . 1 1 14 14 ALA N N 15 125.295 0.1 . 1 . . . . 14 ALA N . 17205 1 69 . 1 1 15 15 GLU H H 1 8.422 0.05 . 1 . . . . 15 GLU H . 17205 1 70 . 1 1 15 15 GLU C C 13 176.603 0.05 . 1 . . . . 15 GLU C . 17205 1 71 . 1 1 15 15 GLU CA C 13 56.733 0.1 . 1 . . . . 15 GLU CA . 17205 1 72 . 1 1 15 15 GLU CB C 13 30.029 0.1 . 1 . . . . 15 GLU CB . 17205 1 73 . 1 1 15 15 GLU N N 15 120.334 0.1 . 1 . . . . 15 GLU N . 17205 1 74 . 1 1 16 16 CYS H H 1 8.270 0.05 . 1 . . . . 16 CYS H . 17205 1 75 . 1 1 16 16 CYS C C 13 174.670 0.05 . 1 . . . . 16 CYS C . 17205 1 76 . 1 1 16 16 CYS CA C 13 58.532 0.1 . 1 . . . . 16 CYS CA . 17205 1 77 . 1 1 16 16 CYS CB C 13 28.200 0.1 . 1 . . . . 16 CYS CB . 17205 1 78 . 1 1 16 16 CYS N N 15 119.801 0.1 . 1 . . . . 16 CYS N . 17205 1 79 . 1 1 17 17 GLU H H 1 8.420 0.05 . 1 . . . . 17 GLU H . 17205 1 80 . 1 1 17 17 GLU C C 13 176.080 0.05 . 1 . . . . 17 GLU C . 17205 1 81 . 1 1 17 17 GLU CA C 13 56.872 0.1 . 1 . . . . 17 GLU CA . 17205 1 82 . 1 1 17 17 GLU CB C 13 30.440 0.1 . 1 . . . . 17 GLU CB . 17205 1 83 . 1 1 17 17 GLU N N 15 123.561 0.1 . 1 . . . . 17 GLU N . 17205 1 84 . 1 1 18 18 ASP H H 1 8.294 0.05 . 1 . . . . 18 ASP H . 17205 1 85 . 1 1 18 18 ASP C C 13 175.732 0.05 . 1 . . . . 18 ASP C . 17205 1 86 . 1 1 18 18 ASP CA C 13 54.343 0.1 . 1 . . . . 18 ASP CA . 17205 1 87 . 1 1 18 18 ASP CB C 13 41.150 0.1 . 1 . . . . 18 ASP CB . 17205 1 88 . 1 1 18 18 ASP N N 15 121.716 0.1 . 1 . . . . 18 ASP N . 17205 1 89 . 1 1 19 19 LYS H H 1 7.964 0.05 . 1 . . . . 19 LYS H . 17205 1 90 . 1 1 19 19 LYS C C 13 174.250 0.05 . 1 . . . . 19 LYS C . 17205 1 91 . 1 1 19 19 LYS CA C 13 54.060 0.1 . 1 . . . . 19 LYS CA . 17205 1 92 . 1 1 19 19 LYS CB C 13 32.700 0.1 . 1 . . . . 19 LYS CB . 17205 1 93 . 1 1 19 19 LYS N N 15 122.464 0.1 . 1 . . . . 19 LYS N . 17205 1 94 . 1 1 20 20 PRO C C 13 176.810 0.05 . 1 . . . . 20 PRO C . 17205 1 95 . 1 1 20 20 PRO CA C 13 63.110 0.1 . 1 . . . . 20 PRO CA . 17205 1 96 . 1 1 20 20 PRO CB C 13 32.133 0.1 . 1 . . . . 20 PRO CB . 17205 1 97 . 1 1 20 20 PRO N N 15 136.781 0.1 . 1 . . . . 20 PRO N . 17205 1 98 . 1 1 21 21 LYS H H 1 8.410 0.05 . 1 . . . . 21 LYS H . 17205 1 99 . 1 1 21 21 LYS C C 13 174.900 0.05 . 1 . . . . 21 LYS C . 17205 1 100 . 1 1 21 21 LYS CA C 13 54.330 0.1 . 1 . . . . 21 LYS CA . 17205 1 101 . 1 1 21 21 LYS CB C 13 32.453 0.1 . 1 . . . . 21 LYS CB . 17205 1 102 . 1 1 21 21 LYS N N 15 123.360 0.1 . 1 . . . . 21 LYS N . 17205 1 103 . 1 1 22 22 PRO C C 13 176.851 0.05 . 1 . . . . 22 PRO C . 17205 1 104 . 1 1 22 22 PRO CA C 13 63.164 0.1 . 1 . . . . 22 PRO CA . 17205 1 105 . 1 1 22 22 PRO CB C 13 32.160 0.1 . 1 . . . . 22 PRO CB . 17205 1 106 . 1 1 22 22 PRO N N 15 136.890 0.1 . 1 . . . . 22 PRO N . 17205 1 107 . 1 1 23 23 CYS H H 1 8.410 0.05 . 1 . . . . 23 CYS H . 17205 1 108 . 1 1 23 23 CYS C C 13 174.610 0.05 . 1 . . . . 23 CYS C . 17205 1 109 . 1 1 23 23 CYS CA C 13 58.510 0.1 . 1 . . . . 23 CYS CA . 17205 1 110 . 1 1 23 23 CYS CB C 13 28.030 0.1 . 1 . . . . 23 CYS CB . 17205 1 111 . 1 1 23 23 CYS N N 15 119.712 0.1 . 1 . . . . 23 CYS N . 17205 1 112 . 1 1 24 24 CYS H H 1 8.390 0.05 . 1 . . . . 24 CYS H . 17205 1 113 . 1 1 24 24 CYS C C 13 174.403 0.05 . 1 . . . . 24 CYS C . 17205 1 114 . 1 1 24 24 CYS CA C 13 58.560 0.1 . 1 . . . . 24 CYS CA . 17205 1 115 . 1 1 24 24 CYS CB C 13 28.210 0.1 . 1 . . . . 24 CYS CB . 17205 1 116 . 1 1 24 24 CYS N N 15 122.280 0.1 . 1 . . . . 24 CYS N . 17205 1 117 . 1 1 25 25 VAL H H 1 8.190 0.05 . 1 . . . . 25 VAL H . 17205 1 118 . 1 1 25 25 VAL C C 13 175.880 0.05 . 1 . . . . 25 VAL C . 17205 1 119 . 1 1 25 25 VAL CA C 13 62.403 0.1 . 1 . . . . 25 VAL CA . 17205 1 120 . 1 1 25 25 VAL CB C 13 32.820 0.1 . 1 . . . . 25 VAL CB . 17205 1 121 . 1 1 25 25 VAL N N 15 122.774 0.1 . 1 . . . . 25 VAL N . 17205 1 122 . 1 1 26 26 CYS H H 1 8.374 0.05 . 1 . . . . 26 CYS H . 17205 1 123 . 1 1 26 26 CYS C C 13 174.082 0.05 . 1 . . . . 26 CYS C . 17205 1 124 . 1 1 26 26 CYS CA C 13 58.340 0.1 . 1 . . . . 26 CYS CA . 17205 1 125 . 1 1 26 26 CYS CB C 13 28.203 0.1 . 1 . . . . 26 CYS CB . 17205 1 126 . 1 1 26 26 CYS N N 15 123.820 0.1 . 1 . . . . 26 CYS N . 17205 1 127 . 1 1 27 27 LYS H H 1 8.390 0.05 . 1 . . . . 27 LYS H . 17205 1 128 . 1 1 27 27 LYS C C 13 174.340 0.05 . 1 . . . . 27 LYS C . 17205 1 129 . 1 1 27 27 LYS CA C 13 54.370 0.1 . 1 . . . . 27 LYS CA . 17205 1 130 . 1 1 27 27 LYS CB C 13 32.680 0.1 . 1 . . . . 27 LYS CB . 17205 1 131 . 1 1 27 27 LYS N N 15 125.524 0.1 . 1 . . . . 27 LYS N . 17205 1 132 . 1 1 28 28 PRO C C 13 177.110 0.05 . 1 . . . . 28 PRO C . 17205 1 133 . 1 1 28 28 PRO CA C 13 63.160 0.1 . 1 . . . . 28 PRO CA . 17205 1 134 . 1 1 28 28 PRO CB C 13 32.011 0.1 . 1 . . . . 28 PRO CB . 17205 1 135 . 1 1 28 28 PRO N N 15 137.260 0.1 . 1 . . . . 28 PRO N . 17205 1 136 . 1 1 29 29 GLU H H 1 8.472 0.05 . 1 . . . . 29 GLU H . 17205 1 137 . 1 1 29 29 GLU C C 13 176.570 0.05 . 1 . . . . 29 GLU C . 17205 1 138 . 1 1 29 29 GLU CA C 13 56.870 0.1 . 1 . . . . 29 GLU CA . 17205 1 139 . 1 1 29 29 GLU CB C 13 30.222 0.1 . 1 . . . . 29 GLU CB . 17205 1 140 . 1 1 29 29 GLU N N 15 121.180 0.1 . 1 . . . . 29 GLU N . 17205 1 141 . 1 1 30 30 LYS H H 1 8.190 0.05 . 1 . . . . 30 LYS H . 17205 1 142 . 1 1 30 30 LYS C C 13 176.234 0.05 . 1 . . . . 30 LYS C . 17205 1 143 . 1 1 30 30 LYS CA C 13 56.320 0.1 . 1 . . . . 30 LYS CA . 17205 1 144 . 1 1 30 30 LYS CB C 13 33.360 0.1 . 1 . . . . 30 LYS CB . 17205 1 145 . 1 1 30 30 LYS N N 15 121.224 0.1 . 1 . . . . 30 LYS N . 17205 1 146 . 1 1 31 31 GLU H H 1 8.364 0.05 . 1 . . . . 31 GLU H . 17205 1 147 . 1 1 31 31 GLU C C 13 176.530 0.05 . 1 . . . . 31 GLU C . 17205 1 148 . 1 1 31 31 GLU CA C 13 56.513 0.1 . 1 . . . . 31 GLU CA . 17205 1 149 . 1 1 31 31 GLU CB C 13 30.400 0.1 . 1 . . . . 31 GLU CB . 17205 1 150 . 1 1 31 31 GLU N N 15 122.511 0.1 . 1 . . . . 31 GLU N . 17205 1 151 . 1 1 32 32 GLU H H 1 8.392 0.05 . 1 . . . . 32 GLU H . 17205 1 152 . 1 1 32 32 GLU C C 13 176.542 0.05 . 1 . . . . 32 GLU C . 17205 1 153 . 1 1 32 32 GLU CA C 13 56.561 0.1 . 1 . . . . 32 GLU CA . 17205 1 154 . 1 1 32 32 GLU CB C 13 30.333 0.1 . 1 . . . . 32 GLU CB . 17205 1 155 . 1 1 32 32 GLU N N 15 122.980 0.1 . 1 . . . . 32 GLU N . 17205 1 156 . 1 1 33 33 ARG H H 1 8.300 0.05 . 1 . . . . 33 ARG H . 17205 1 157 . 1 1 33 33 ARG C C 13 176.120 0.05 . 1 . . . . 33 ARG C . 17205 1 158 . 1 1 33 33 ARG CA C 13 56.290 0.1 . 1 . . . . 33 ARG CA . 17205 1 159 . 1 1 33 33 ARG CB C 13 31.162 0.1 . 1 . . . . 33 ARG CB . 17205 1 160 . 1 1 33 33 ARG N N 15 121.800 0.1 . 1 . . . . 33 ARG N . 17205 1 161 . 1 1 34 34 ASP H H 1 8.350 0.05 . 1 . . . . 34 ASP H . 17205 1 162 . 1 1 34 34 ASP C C 13 176.690 0.05 . 1 . . . . 34 ASP C . 17205 1 163 . 1 1 34 34 ASP CA C 13 54.700 0.1 . 1 . . . . 34 ASP CA . 17205 1 164 . 1 1 34 34 ASP CB C 13 41.211 0.1 . 1 . . . . 34 ASP CB . 17205 1 165 . 1 1 34 34 ASP N N 15 121.340 0.1 . 1 . . . . 34 ASP N . 17205 1 166 . 1 1 35 35 THR H H 1 8.022 0.05 . 1 . . . . 35 THR H . 17205 1 167 . 1 1 35 35 THR C C 13 174.670 0.05 . 1 . . . . 35 THR C . 17205 1 168 . 1 1 35 35 THR CA C 13 62.251 0.1 . 1 . . . . 35 THR CA . 17205 1 169 . 1 1 35 35 THR CB C 13 69.703 0.1 . 1 . . . . 35 THR CB . 17205 1 170 . 1 1 35 35 THR N N 15 114.244 0.1 . 1 . . . . 35 THR N . 17205 1 171 . 1 1 36 36 CYS H H 1 8.270 0.05 . 1 . . . . 36 CYS H . 17205 1 172 . 1 1 36 36 CYS C C 13 174.640 0.05 . 1 . . . . 36 CYS C . 17205 1 173 . 1 1 36 36 CYS CA C 13 58.949 0.1 . 1 . . . . 36 CYS CA . 17205 1 174 . 1 1 36 36 CYS CB C 13 27.873 0.1 . 1 . . . . 36 CYS CB . 17205 1 175 . 1 1 36 36 CYS N N 15 121.682 0.1 . 1 . . . . 36 CYS N . 17205 1 176 . 1 1 37 37 ILE H H 1 8.043 0.05 . 1 . . . . 37 ILE H . 17205 1 177 . 1 1 37 37 ILE C C 13 175.880 0.05 . 1 . . . . 37 ILE C . 17205 1 178 . 1 1 37 37 ILE CA C 13 61.470 0.1 . 1 . . . . 37 ILE CA . 17205 1 179 . 1 1 37 37 ILE CB C 13 38.530 0.1 . 1 . . . . 37 ILE CB . 17205 1 180 . 1 1 37 37 ILE N N 15 123.115 0.1 . 1 . . . . 37 ILE N . 17205 1 181 . 1 1 38 38 LEU H H 1 8.031 0.05 . 1 . . . . 38 LEU H . 17205 1 182 . 1 1 38 38 LEU C C 13 176.860 0.05 . 1 . . . . 38 LEU C . 17205 1 183 . 1 1 38 38 LEU CA C 13 54.988 0.1 . 1 . . . . 38 LEU CA . 17205 1 184 . 1 1 38 38 LEU CB C 13 42.634 0.1 . 1 . . . . 38 LEU CB . 17205 1 185 . 1 1 38 38 LEU N N 15 125.330 0.1 . 1 . . . . 38 LEU N . 17205 1 186 . 1 1 39 39 PHE H H 1 8.094 0.05 . 1 . . . . 39 PHE H . 17205 1 187 . 1 1 39 39 PHE C C 13 175.440 0.05 . 1 . . . . 39 PHE C . 17205 1 188 . 1 1 39 39 PHE CA C 13 57.650 0.1 . 1 . . . . 39 PHE CA . 17205 1 189 . 1 1 39 39 PHE CB C 13 39.570 0.1 . 1 . . . . 39 PHE CB . 17205 1 190 . 1 1 39 39 PHE N N 15 120.540 0.1 . 1 . . . . 39 PHE N . 17205 1 191 . 1 1 40 40 ASN H H 1 8.270 0.05 . 1 . . . . 40 ASN H . 17205 1 192 . 1 1 40 40 ASN C C 13 175.680 0.05 . 1 . . . . 40 ASN C . 17205 1 193 . 1 1 40 40 ASN CA C 13 53.170 0.1 . 1 . . . . 40 ASN CA . 17205 1 194 . 1 1 40 40 ASN CB C 13 38.960 0.1 . 1 . . . . 40 ASN CB . 17205 1 195 . 1 1 40 40 ASN N N 15 120.994 0.1 . 1 . . . . 40 ASN N . 17205 1 196 . 1 1 41 41 GLY H H 1 7.924 0.05 . 1 . . . . 41 GLY H . 17205 1 197 . 1 1 41 41 GLY C C 13 174.383 0.05 . 1 . . . . 41 GLY C . 17205 1 198 . 1 1 41 41 GLY CA C 13 45.710 0.1 . 1 . . . . 41 GLY CA . 17205 1 199 . 1 1 41 41 GLY N N 15 108.890 0.1 . 1 . . . . 41 GLY N . 17205 1 200 . 1 1 42 42 GLN H H 1 8.122 0.05 . 1 . . . . 42 GLN H . 17205 1 201 . 1 1 42 42 GLN C C 13 176.030 0.05 . 1 . . . . 42 GLN C . 17205 1 202 . 1 1 42 42 GLN CA C 13 56.210 0.1 . 1 . . . . 42 GLN CA . 17205 1 203 . 1 1 42 42 GLN CB C 13 29.531 0.1 . 1 . . . . 42 GLN CB . 17205 1 204 . 1 1 42 42 GLN N N 15 119.493 0.1 . 1 . . . . 42 GLN N . 17205 1 205 . 1 1 43 43 ASP H H 1 8.320 0.05 . 1 . . . . 43 ASP H . 17205 1 206 . 1 1 43 43 ASP C C 13 176.841 0.05 . 1 . . . . 43 ASP C . 17205 1 207 . 1 1 43 43 ASP CA C 13 54.970 0.1 . 1 . . . . 43 ASP CA . 17205 1 208 . 1 1 43 43 ASP CB C 13 41.211 0.1 . 1 . . . . 43 ASP CB . 17205 1 209 . 1 1 43 43 ASP N N 15 121.080 0.1 . 1 . . . . 43 ASP N . 17205 1 210 . 1 1 44 44 SER H H 1 8.220 0.05 . 1 . . . . 44 SER H . 17205 1 211 . 1 1 44 44 SER C C 13 175.623 0.05 . 1 . . . . 44 SER C . 17205 1 212 . 1 1 44 44 SER CA C 13 60.074 0.1 . 1 . . . . 44 SER CA . 17205 1 213 . 1 1 44 44 SER CB C 13 63.530 0.1 . 1 . . . . 44 SER CB . 17205 1 214 . 1 1 44 44 SER N N 15 117.070 0.1 . 1 . . . . 44 SER N . 17205 1 215 . 1 1 45 45 GLU H H 1 8.344 0.05 . 1 . . . . 45 GLU H . 17205 1 216 . 1 1 45 45 GLU C C 13 177.860 0.05 . 1 . . . . 45 GLU C . 17205 1 217 . 1 1 45 45 GLU CA C 13 58.000 0.1 . 1 . . . . 45 GLU CA . 17205 1 218 . 1 1 45 45 GLU CB C 13 29.570 0.1 . 1 . . . . 45 GLU CB . 17205 1 219 . 1 1 45 45 GLU N N 15 122.240 0.1 . 1 . . . . 45 GLU N . 17205 1 220 . 1 1 46 46 LYS H H 1 7.990 0.05 . 1 . . . . 46 LYS H . 17205 1 221 . 1 1 46 46 LYS C C 13 177.790 0.05 . 1 . . . . 46 LYS C . 17205 1 222 . 1 1 46 46 LYS CA C 13 57.330 0.1 . 1 . . . . 46 LYS CA . 17205 1 223 . 1 1 46 46 LYS CB C 13 32.520 0.1 . 1 . . . . 46 LYS CB . 17205 1 224 . 1 1 46 46 LYS N N 15 120.440 0.1 . 1 . . . . 46 LYS N . 17205 1 225 . 1 1 47 47 CYS H H 1 8.020 0.05 . 1 . . . . 47 CYS H . 17205 1 226 . 1 1 47 47 CYS C C 13 175.482 0.05 . 1 . . . . 47 CYS C . 17205 1 227 . 1 1 47 47 CYS CA C 13 60.280 0.1 . 1 . . . . 47 CYS CA . 17205 1 228 . 1 1 47 47 CYS CB C 13 27.570 0.1 . 1 . . . . 47 CYS CB . 17205 1 229 . 1 1 47 47 CYS N N 15 118.754 0.1 . 1 . . . . 47 CYS N . 17205 1 230 . 1 1 48 48 LYS H H 1 8.100 0.05 . 1 . . . . 48 LYS H . 17205 1 231 . 1 1 48 48 LYS C C 13 177.540 0.05 . 1 . . . . 48 LYS C . 17205 1 232 . 1 1 48 48 LYS CA C 13 58.550 0.1 . 1 . . . . 48 LYS CA . 17205 1 233 . 1 1 48 48 LYS CB C 13 32.630 0.1 . 1 . . . . 48 LYS CB . 17205 1 234 . 1 1 48 48 LYS N N 15 122.153 0.1 . 1 . . . . 48 LYS N . 17205 1 235 . 1 1 49 49 GLU H H 1 8.160 0.05 . 1 . . . . 49 GLU H . 17205 1 236 . 1 1 49 49 GLU C C 13 177.410 0.05 . 1 . . . . 49 GLU C . 17205 1 237 . 1 1 49 49 GLU CA C 13 58.200 0.1 . 1 . . . . 49 GLU CA . 17205 1 238 . 1 1 49 49 GLU CB C 13 29.863 0.1 . 1 . . . . 49 GLU CB . 17205 1 239 . 1 1 49 49 GLU N N 15 119.683 0.1 . 1 . . . . 49 GLU N . 17205 1 240 . 1 1 50 50 PHE H H 1 7.950 0.05 . 1 . . . . 50 PHE H . 17205 1 241 . 1 1 50 50 PHE C C 13 176.540 0.05 . 1 . . . . 50 PHE C . 17205 1 242 . 1 1 50 50 PHE CA C 13 59.430 0.1 . 1 . . . . 50 PHE CA . 17205 1 243 . 1 1 50 50 PHE CB C 13 39.390 0.1 . 1 . . . . 50 PHE CB . 17205 1 244 . 1 1 50 50 PHE N N 15 120.451 0.1 . 1 . . . . 50 PHE N . 17205 1 245 . 1 1 51 51 ILE H H 1 7.910 0.05 . 1 . . . . 51 ILE H . 17205 1 246 . 1 1 51 51 ILE CA C 13 62.820 0.1 . 1 . . . . 51 ILE CA . 17205 1 247 . 1 1 51 51 ILE CB C 13 38.180 0.1 . 1 . . . . 51 ILE CB . 17205 1 248 . 1 1 51 51 ILE N N 15 120.730 0.1 . 1 . . . . 51 ILE N . 17205 1 249 . 1 1 52 52 GLU H H 1 8.400 0.05 . 1 . . . . 52 GLU H . 17205 1 250 . 1 1 52 52 GLU C C 13 177.970 0.05 . 1 . . . . 52 GLU C . 17205 1 251 . 1 1 52 52 GLU CA C 13 58.270 0.1 . 1 . . . . 52 GLU CA . 17205 1 252 . 1 1 52 52 GLU CB C 13 29.684 0.1 . 1 . . . . 52 GLU CB . 17205 1 253 . 1 1 53 53 LYS H H 1 7.900 0.05 . 1 . . . . 53 LYS H . 17205 1 254 . 1 1 53 53 LYS C C 13 177.680 0.05 . 1 . . . . 53 LYS C . 17205 1 255 . 1 1 53 53 LYS CA C 13 57.870 0.1 . 1 . . . . 53 LYS CA . 17205 1 256 . 1 1 53 53 LYS CB C 13 32.620 0.1 . 1 . . . . 53 LYS CB . 17205 1 257 . 1 1 53 53 LYS N N 15 120.180 0.1 . 1 . . . . 53 LYS N . 17205 1 258 . 1 1 54 54 TYR H H 1 7.980 0.05 . 1 . . . . 54 TYR H . 17205 1 259 . 1 1 54 54 TYR C C 13 176.540 0.05 . 1 . . . . 54 TYR C . 17205 1 260 . 1 1 54 54 TYR CA C 13 59.050 0.1 . 1 . . . . 54 TYR CA . 17205 1 261 . 1 1 54 54 TYR CB C 13 38.190 0.1 . 1 . . . . 54 TYR CB . 17205 1 262 . 1 1 54 54 TYR N N 15 119.643 0.1 . 1 . . . . 54 TYR N . 17205 1 263 . 1 1 55 55 LYS H H 1 7.870 0.05 . 1 . . . . 55 LYS H . 17205 1 264 . 1 1 55 55 LYS C C 13 177.663 0.05 . 1 . . . . 55 LYS C . 17205 1 265 . 1 1 55 55 LYS CA C 13 58.000 0.1 . 1 . . . . 55 LYS CA . 17205 1 266 . 1 1 55 55 LYS CB C 13 32.850 0.1 . 1 . . . . 55 LYS CB . 17205 1 267 . 1 1 55 55 LYS N N 15 121.133 0.1 . 1 . . . . 55 LYS N . 17205 1 268 . 1 1 56 56 GLU H H 1 8.151 0.05 . 1 . . . . 56 GLU H . 17205 1 269 . 1 1 56 56 GLU C C 13 177.627 0.05 . 1 . . . . 56 GLU C . 17205 1 270 . 1 1 56 56 GLU CA C 13 57.900 0.1 . 1 . . . . 56 GLU CA . 17205 1 271 . 1 1 56 56 GLU CB C 13 29.780 0.1 . 1 . . . . 56 GLU CB . 17205 1 272 . 1 1 56 56 GLU N N 15 119.884 0.1 . 1 . . . . 56 GLU N . 17205 1 273 . 1 1 57 57 CYS H H 1 8.071 0.05 . 1 . . . . 57 CYS H . 17205 1 274 . 1 1 57 57 CYS C C 13 175.550 0.05 . 1 . . . . 57 CYS C . 17205 1 275 . 1 1 57 57 CYS CA C 13 59.120 0.1 . 1 . . . . 57 CYS CA . 17205 1 276 . 1 1 57 57 CYS CB C 13 27.390 0.1 . 1 . . . . 57 CYS CB . 17205 1 277 . 1 1 57 57 CYS N N 15 118.964 0.1 . 1 . . . . 57 CYS N . 17205 1 278 . 1 1 58 58 MET H H 1 8.104 0.05 . 1 . . . . 58 MET H . 17205 1 279 . 1 1 58 58 MET CA C 13 53.740 0.1 . 1 . . . . 58 MET CA . 17205 1 280 . 1 1 58 58 MET CB C 13 33.720 0.1 . 1 . . . . 58 MET CB . 17205 1 281 . 1 1 58 58 MET N N 15 120.710 0.1 . 1 . . . . 58 MET N . 17205 1 282 . 1 1 59 59 LYS H H 1 8.000 0.05 . 1 . . . . 59 LYS H . 17205 1 283 . 1 1 59 59 LYS C C 13 177.657 0.05 . 1 . . . . 59 LYS C . 17205 1 284 . 1 1 59 59 LYS CA C 13 57.642 0.1 . 1 . . . . 59 LYS CA . 17205 1 285 . 1 1 59 59 LYS CB C 13 32.730 0.1 . 1 . . . . 59 LYS CB . 17205 1 286 . 1 1 59 59 LYS N N 15 121.600 0.1 . 1 . . . . 59 LYS N . 17205 1 287 . 1 1 60 60 GLY H H 1 8.180 0.05 . 1 . . . . 60 GLY H . 17205 1 288 . 1 1 60 60 GLY C C 13 174.123 0.05 . 1 . . . . 60 GLY C . 17205 1 289 . 1 1 60 60 GLY CA C 13 45.412 0.1 . 1 . . . . 60 GLY CA . 17205 1 290 . 1 1 60 60 GLY N N 15 109.150 0.1 . 1 . . . . 60 GLY N . 17205 1 291 . 1 1 61 61 TYR H H 1 7.883 0.05 . 1 . . . . 61 TYR H . 17205 1 292 . 1 1 61 61 TYR C C 13 176.180 0.05 . 1 . . . . 61 TYR C . 17205 1 293 . 1 1 61 61 TYR CA C 13 58.430 0.1 . 1 . . . . 61 TYR CA . 17205 1 294 . 1 1 61 61 TYR CB C 13 38.800 0.1 . 1 . . . . 61 TYR CB . 17205 1 295 . 1 1 61 61 TYR N N 15 119.694 0.1 . 1 . . . . 61 TYR N . 17205 1 296 . 1 1 62 62 GLY H H 1 8.170 0.05 . 1 . . . . 62 GLY H . 17205 1 297 . 1 1 62 62 GLY C C 13 173.840 0.05 . 1 . . . . 62 GLY C . 17205 1 298 . 1 1 62 62 GLY CA C 13 45.344 0.1 . 1 . . . . 62 GLY CA . 17205 1 299 . 1 1 62 62 GLY N N 15 109.830 0.1 . 1 . . . . 62 GLY N . 17205 1 300 . 1 1 63 63 PHE H H 1 7.794 0.05 . 1 . . . . 63 PHE H . 17205 1 301 . 1 1 63 63 PHE C C 13 175.380 0.05 . 1 . . . . 63 PHE C . 17205 1 302 . 1 1 63 63 PHE CA C 13 57.473 0.1 . 1 . . . . 63 PHE CA . 17205 1 303 . 1 1 63 63 PHE CB C 13 39.800 0.1 . 1 . . . . 63 PHE CB . 17205 1 304 . 1 1 63 63 PHE N N 15 119.391 0.1 . 1 . . . . 63 PHE N . 17205 1 305 . 1 1 64 64 GLU H H 1 8.311 0.05 . 1 . . . . 64 GLU H . 17205 1 306 . 1 1 64 64 GLU C C 13 175.810 0.05 . 1 . . . . 64 GLU C . 17205 1 307 . 1 1 64 64 GLU CA C 13 56.234 0.1 . 1 . . . . 64 GLU CA . 17205 1 308 . 1 1 64 64 GLU CB C 13 30.664 0.1 . 1 . . . . 64 GLU CB . 17205 1 309 . 1 1 64 64 GLU N N 15 122.380 0.1 . 1 . . . . 64 GLU N . 17205 1 310 . 1 1 65 65 VAL H H 1 8.141 0.05 . 1 . . . . 65 VAL H . 17205 1 311 . 1 1 65 65 VAL C C 13 174.511 0.05 . 1 . . . . 65 VAL C . 17205 1 312 . 1 1 65 65 VAL CA C 13 59.880 0.1 . 1 . . . . 65 VAL CA . 17205 1 313 . 1 1 65 65 VAL CB C 13 32.621 0.1 . 1 . . . . 65 VAL CB . 17205 1 314 . 1 1 65 65 VAL N N 15 123.190 0.1 . 1 . . . . 65 VAL N . 17205 1 315 . 1 1 66 66 PRO C C 13 176.890 0.05 . 1 . . . . 66 PRO C . 17205 1 316 . 1 1 66 66 PRO CA C 13 63.262 0.1 . 1 . . . . 66 PRO CA . 17205 1 317 . 1 1 66 66 PRO CB C 13 32.082 0.1 . 1 . . . . 66 PRO CB . 17205 1 318 . 1 1 66 66 PRO N N 15 139.734 0.1 . 1 . . . . 66 PRO N . 17205 1 319 . 1 1 67 67 SER H H 1 8.300 0.05 . 1 . . . . 67 SER H . 17205 1 320 . 1 1 67 67 SER C C 13 174.250 0.05 . 1 . . . . 67 SER C . 17205 1 321 . 1 1 67 67 SER CA C 13 58.281 0.1 . 1 . . . . 67 SER CA . 17205 1 322 . 1 1 67 67 SER CB C 13 64.080 0.1 . 1 . . . . 67 SER CB . 17205 1 323 . 1 1 67 67 SER N N 15 116.401 0.1 . 1 . . . . 67 SER N . 17205 1 324 . 1 1 68 68 ALA H H 1 8.290 0.05 . 1 . . . . 68 ALA H . 17205 1 325 . 1 1 68 68 ALA C C 13 176.550 0.05 . 1 . . . . 68 ALA C . 17205 1 326 . 1 1 68 68 ALA CA C 13 52.544 0.1 . 1 . . . . 68 ALA CA . 17205 1 327 . 1 1 68 68 ALA CB C 13 19.550 0.1 . 1 . . . . 68 ALA CB . 17205 1 328 . 1 1 68 68 ALA N N 15 126.710 0.1 . 1 . . . . 68 ALA N . 17205 1 329 . 1 1 69 69 ASN H H 1 7.892 0.05 . 1 . . . . 69 ASN H . 17205 1 330 . 1 1 69 69 ASN CA C 13 54.800 0.1 . 1 . . . . 69 ASN CA . 17205 1 331 . 1 1 69 69 ASN CB C 13 40.513 0.1 . 1 . . . . 69 ASN CB . 17205 1 332 . 1 1 69 69 ASN N N 15 123.340 0.1 . 1 . . . . 69 ASN N . 17205 1 stop_ save_