data_27500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27500 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for SP5 variant of SPINK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-01 _Entry.Accession_date 2018-06-01 _Entry.Last_release_date 2018-06-01 _Entry.Original_release_date 2018-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _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 Fanni Sebak . . . . 27500 2 Andrea Bodor . . . . 27500 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Structural Chemistry and Biology, Eotvos Lorand University' . 27500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 27500 '15N chemical shifts' 54 27500 '1H chemical shifts' 119 27500 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 . . 2019-02-07 . original BMRB . 27500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27501 'SP6 variant of SPINK1' 27500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30543823 _Citation.Full_citation . _Citation.Title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 557 _Citation.Page_last 575 _Citation.Year 2019 _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 Eszter Boros E. . . . 27500 1 2 Fanni Sebak F. . . . 27500 1 3 David Heja D. . . . 27500 1 4 David Szakacs D. . . . 27500 1 5 Katalin Zboray K. . . . 27500 1 6 Gitta Schlosser G. . . . 27500 1 7 Andras Micsonai A. . . . 27500 1 8 Jozsef Kardos J. . . . 27500 1 9 Andrea Bodor A. . . . 27500 1 10 Gabor Pal G. . . . 27500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27500 _Assembly.ID 1 _Assembly.Name SPINK1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SPINK1 1 $SPINK1 A . yes native no no . . . 27500 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 41 41 SG . . . 9 CYS SG . . . 38 CYS SG 27500 1 2 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 38 38 SG . . . 16 CYS SG . . . 35 CYS SG 27500 1 3 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 59 59 SG . . . 24 CYS SG . . . 56 CYS SG 27500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SPINK1 _Entity.Sf_category entity _Entity.Sf_framecode SPINK1 _Entity.Entry_ID 27500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SPINK1 _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 ; GSGDSLGREAKCYNELNGCT FILKPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2,G -1,S 0,G 1,D 2,S 3,L ...... 54,G 55,P 56,C ; _Entity.Polymer_author_seq_details 'Residues -2 - 0 represent a cloning artifact' _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 27500 1 2 -1 SER . 27500 1 3 0 GLY . 27500 1 4 1 ASP . 27500 1 5 2 SER . 27500 1 6 3 LEU . 27500 1 7 4 GLY . 27500 1 8 5 ARG . 27500 1 9 6 GLU . 27500 1 10 7 ALA . 27500 1 11 8 LYS . 27500 1 12 9 CYS . 27500 1 13 10 TYR . 27500 1 14 11 ASN . 27500 1 15 12 GLU . 27500 1 16 13 LEU . 27500 1 17 14 ASN . 27500 1 18 15 GLY . 27500 1 19 16 CYS . 27500 1 20 17 THR . 27500 1 21 18 PHE . 27500 1 22 19 ILE . 27500 1 23 20 LEU . 27500 1 24 21 LYS . 27500 1 25 22 PRO . 27500 1 26 23 VAL . 27500 1 27 24 CYS . 27500 1 28 25 GLY . 27500 1 29 26 THR . 27500 1 30 27 ASP . 27500 1 31 28 GLY . 27500 1 32 29 ASN . 27500 1 33 30 THR . 27500 1 34 31 TYR . 27500 1 35 32 PRO . 27500 1 36 33 ASN . 27500 1 37 34 GLU . 27500 1 38 35 CYS . 27500 1 39 36 VAL . 27500 1 40 37 LEU . 27500 1 41 38 CYS . 27500 1 42 39 PHE . 27500 1 43 40 GLU . 27500 1 44 41 ASN . 27500 1 45 42 ARG . 27500 1 46 43 LYS . 27500 1 47 44 ARG . 27500 1 48 45 GLN . 27500 1 49 46 THR . 27500 1 50 47 SER . 27500 1 51 48 ILE . 27500 1 52 49 LEU . 27500 1 53 50 ILE . 27500 1 54 51 GLN . 27500 1 55 52 LYS . 27500 1 56 53 SER . 27500 1 57 54 GLY . 27500 1 58 55 PRO . 27500 1 59 56 CYS . 27500 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27500 1 . SER 2 2 27500 1 . GLY 3 3 27500 1 . ASP 4 4 27500 1 . SER 5 5 27500 1 . LEU 6 6 27500 1 . GLY 7 7 27500 1 . ARG 8 8 27500 1 . GLU 9 9 27500 1 . ALA 10 10 27500 1 . LYS 11 11 27500 1 . CYS 12 12 27500 1 . TYR 13 13 27500 1 . ASN 14 14 27500 1 . GLU 15 15 27500 1 . LEU 16 16 27500 1 . ASN 17 17 27500 1 . GLY 18 18 27500 1 . CYS 19 19 27500 1 . THR 20 20 27500 1 . PHE 21 21 27500 1 . ILE 22 22 27500 1 . LEU 23 23 27500 1 . LYS 24 24 27500 1 . PRO 25 25 27500 1 . VAL 26 26 27500 1 . CYS 27 27 27500 1 . GLY 28 28 27500 1 . THR 29 29 27500 1 . ASP 30 30 27500 1 . GLY 31 31 27500 1 . ASN 32 32 27500 1 . THR 33 33 27500 1 . TYR 34 34 27500 1 . PRO 35 35 27500 1 . ASN 36 36 27500 1 . GLU 37 37 27500 1 . CYS 38 38 27500 1 . VAL 39 39 27500 1 . LEU 40 40 27500 1 . CYS 41 41 27500 1 . PHE 42 42 27500 1 . GLU 43 43 27500 1 . ASN 44 44 27500 1 . ARG 45 45 27500 1 . LYS 46 46 27500 1 . ARG 47 47 27500 1 . GLN 48 48 27500 1 . THR 49 49 27500 1 . SER 50 50 27500 1 . ILE 51 51 27500 1 . LEU 52 52 27500 1 . ILE 53 53 27500 1 . GLN 54 54 27500 1 . LYS 55 55 27500 1 . SER 56 56 27500 1 . GLY 57 57 27500 1 . PRO 58 58 27500 1 . CYS 59 59 27500 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 27500 _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 $SPINK1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27500 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 27500 _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 $SPINK1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . M13KO7 . . . 27500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_N _Sample.Sf_category sample _Sample.Sf_framecode sample_N _Sample.Entry_ID 27500 _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 SPINK1 '[U-100% 15N]' . . 1 $SPINK1 . . 1 . . mM . . . . 27500 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27500 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27500 1 4 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 27500 1 stop_ save_ save_sample_CN _Sample.Sf_category sample _Sample.Sf_framecode sample_CN _Sample.Entry_ID 27500 _Sample.ID 2 _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 SPINK1 '[U-100% 13C; U-100% 15N]' . . 1 $SPINK1 . . 0.5 . . mM . . . . 27500 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27500 2 3 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 27500 2 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 27500 _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 3 . pH 27500 1 pressure 1 . atm 27500 1 temperature 298 . K 27500 1 stop_ save_ save_sample_conditions_CN _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_CN _Sample_condition_list.Entry_ID 27500 _Sample_condition_list.ID 2 _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 3.1 . pH 27500 2 temperature 298 . K 27500 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27500 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27500 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27500 _Software.ID 2 _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 . . 27500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27500 2 'data analysis' 27500 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27500 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27500 3 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 27500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27500 _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 . . . 27500 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 27500 _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_N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 6 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 8 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 9 '3D HNCO' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 10 '3D HCACO' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 1 11 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_CN isotropic . . 2 $sample_conditions_CN . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27500 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 27500 _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.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 . . . . . 27500 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27500 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27500 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 27500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_CN _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 4 '2D 1H-15N HSQC' . . . 27500 1 5 '3D HNCA' . . . 27500 1 6 '3D HN(CO)CA' . . . 27500 1 7 '3D HNCACB' . . . 27500 1 8 '3D HN(COCA)CB' . . . 27500 1 9 '3D HNCO' . . . 27500 1 10 '3D HCACO' . . . 27500 1 11 '3D H(CCO)NH' . . . 27500 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 1 1 GLY HA2 H 1 3.936 0.02 . 2 . . . . . -2 GLY HA2 . 27500 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 0.02 . 2 . . . . . -2 GLY HA3 . 27500 1 3 . 1 1 1 1 GLY C C 13 170.510 0.3 . 1 . . . . . -2 GLY C . 27500 1 4 . 1 1 2 2 SER H H 1 8.722 0.02 . 1 . . . . . -1 SER H . 27500 1 5 . 1 1 2 2 SER C C 13 175.079 0.3 . 1 . . . . . -1 SER C . 27500 1 6 . 1 1 2 2 SER CA C 13 58.632 0.3 . 1 . . . . . -1 SER CA . 27500 1 7 . 1 1 2 2 SER CB C 13 63.665 0.3 . 1 . . . . . -1 SER CB . 27500 1 8 . 1 1 2 2 SER N N 15 115.947 0.3 . 1 . . . . . -1 SER N . 27500 1 9 . 1 1 3 3 GLY H H 1 8.607 0.02 . 1 . . . . . 0 GLY H . 27500 1 10 . 1 1 3 3 GLY HA2 H 1 3.995 0.02 . 2 . . . . . 0 GLY HA2 . 27500 1 11 . 1 1 3 3 GLY HA3 H 1 3.995 0.02 . 2 . . . . . 0 GLY HA3 . 27500 1 12 . 1 1 3 3 GLY C C 13 174.099 0.3 . 1 . . . . . 0 GLY C . 27500 1 13 . 1 1 3 3 GLY CA C 13 45.326 0.3 . 1 . . . . . 0 GLY CA . 27500 1 14 . 1 1 3 3 GLY N N 15 111.241 0.3 . 1 . . . . . 0 GLY N . 27500 1 15 . 1 1 4 4 ASP H H 1 8.192 0.02 . 1 . . . . . 1 ASP H . 27500 1 16 . 1 1 4 4 ASP HA H 1 4.659 0.02 . 1 . . . . . 1 ASP HA . 27500 1 17 . 1 1 4 4 ASP C C 13 175.737 0.3 . 1 . . . . . 1 ASP C . 27500 1 18 . 1 1 4 4 ASP CA C 13 53.375 0.3 . 1 . . . . . 1 ASP CA . 27500 1 19 . 1 1 4 4 ASP CB C 13 39.305 0.3 . 1 . . . . . 1 ASP CB . 27500 1 20 . 1 1 4 4 ASP N N 15 119.401 0.3 . 1 . . . . . 1 ASP N . 27500 1 21 . 1 1 5 5 SER H H 1 8.277 0.02 . 1 . . . . . 2 SER H . 27500 1 22 . 1 1 5 5 SER HA H 1 4.424 0.02 . 1 . . . . . 2 SER HA . 27500 1 23 . 1 1 5 5 SER C C 13 174.456 0.3 . 1 . . . . . 2 SER C . 27500 1 24 . 1 1 5 5 SER CA C 13 58.457 0.3 . 1 . . . . . 2 SER CA . 27500 1 25 . 1 1 5 5 SER CB C 13 63.728 0.3 . 1 . . . . . 2 SER CB . 27500 1 26 . 1 1 5 5 SER N N 15 116.121 0.3 . 1 . . . . . 2 SER N . 27500 1 27 . 1 1 6 6 LEU H H 1 8.218 0.02 . 1 . . . . . 3 LEU H . 27500 1 28 . 1 1 6 6 LEU HA H 1 4.388 0.02 . 1 . . . . . 3 LEU HA . 27500 1 29 . 1 1 6 6 LEU C C 13 177.236 0.3 . 1 . . . . . 3 LEU C . 27500 1 30 . 1 1 6 6 LEU CA C 13 55.362 0.3 . 1 . . . . . 3 LEU CA . 27500 1 31 . 1 1 6 6 LEU CB C 13 42.228 0.3 . 1 . . . . . 3 LEU CB . 27500 1 32 . 1 1 6 6 LEU N N 15 123.738 0.3 . 1 . . . . . 3 LEU N . 27500 1 33 . 1 1 7 7 GLY H H 1 7.983 0.02 . 1 . . . . . 4 GLY H . 27500 1 34 . 1 1 7 7 GLY HA2 H 1 4.009 0.02 . 1 . . . . . 4 GLY HA2 . 27500 1 35 . 1 1 7 7 GLY HA3 H 1 3.739 0.02 . 1 . . . . . 4 GLY HA3 . 27500 1 36 . 1 1 7 7 GLY C C 13 172.788 0.3 . 1 . . . . . 4 GLY C . 27500 1 37 . 1 1 7 7 GLY CA C 13 45.066 0.3 . 1 . . . . . 4 GLY CA . 27500 1 38 . 1 1 7 7 GLY N N 15 107.482 0.3 . 1 . . . . . 4 GLY N . 27500 1 39 . 1 1 8 8 ARG H H 1 8.266 0.02 . 1 . . . . . 5 ARG H . 27500 1 40 . 1 1 8 8 ARG HA H 1 4.749 0.02 . 1 . . . . . 5 ARG HA . 27500 1 41 . 1 1 8 8 ARG C C 13 175.383 0.3 . 1 . . . . . 5 ARG C . 27500 1 42 . 1 1 8 8 ARG CA C 13 54.288 0.3 . 1 . . . . . 5 ARG CA . 27500 1 43 . 1 1 8 8 ARG CB C 13 32.510 0.3 . 1 . . . . . 5 ARG CB . 27500 1 44 . 1 1 8 8 ARG N N 15 118.982 0.3 . 1 . . . . . 5 ARG N . 27500 1 45 . 1 1 9 9 GLU H H 1 8.557 0.02 . 1 . . . . . 6 GLU H . 27500 1 46 . 1 1 9 9 GLU HA H 1 4.280 0.02 . 1 . . . . . 6 GLU HA . 27500 1 47 . 1 1 9 9 GLU C C 13 176.444 0.3 . 1 . . . . . 6 GLU C . 27500 1 48 . 1 1 9 9 GLU CA C 13 56.246 0.3 . 1 . . . . . 6 GLU CA . 27500 1 49 . 1 1 9 9 GLU CB C 13 29.396 0.3 . 1 . . . . . 6 GLU CB . 27500 1 50 . 1 1 9 9 GLU N N 15 122.016 0.3 . 1 . . . . . 6 GLU N . 27500 1 51 . 1 1 10 10 ALA H H 1 8.853 0.02 . 1 . . . . . 7 ALA H . 27500 1 52 . 1 1 10 10 ALA HA H 1 4.352 0.02 . 1 . . . . . 7 ALA HA . 27500 1 53 . 1 1 10 10 ALA C C 13 176.967 0.3 . 1 . . . . . 7 ALA C . 27500 1 54 . 1 1 10 10 ALA CA C 13 51.594 0.3 . 1 . . . . . 7 ALA CA . 27500 1 55 . 1 1 10 10 ALA CB C 13 19.041 0.3 . 1 . . . . . 7 ALA CB . 27500 1 56 . 1 1 10 10 ALA N N 15 127.328 0.3 . 1 . . . . . 7 ALA N . 27500 1 57 . 1 1 11 11 LYS H H 1 8.917 0.02 . 1 . . . . . 8 LYS H . 27500 1 58 . 1 1 11 11 LYS HA H 1 4.341 0.02 . 1 . . . . . 8 LYS HA . 27500 1 59 . 1 1 11 11 LYS C C 13 174.462 0.3 . 1 . . . . . 8 LYS C . 27500 1 60 . 1 1 11 11 LYS CA C 13 55.650 0.3 . 1 . . . . . 8 LYS CA . 27500 1 61 . 1 1 11 11 LYS CB C 13 32.481 0.3 . 1 . . . . . 8 LYS CB . 27500 1 62 . 1 1 11 11 LYS N N 15 124.590 0.3 . 1 . . . . . 8 LYS N . 27500 1 63 . 1 1 12 12 CYS HA H 1 4.599 0.02 . 1 . . . . . 9 CYS HA . 27500 1 64 . 1 1 12 12 CYS C C 13 174.462 0.3 . 1 . . . . . 9 CYS C . 27500 1 65 . 1 1 12 12 CYS CA C 13 54.891 0.3 . 1 . . . . . 9 CYS CA . 27500 1 66 . 1 1 12 12 CYS CB C 13 38.361 0.3 . 1 . . . . . 9 CYS CB . 27500 1 67 . 1 1 13 13 TYR H H 1 7.915 0.02 . 1 . . . . . 10 TYR H . 27500 1 68 . 1 1 13 13 TYR HA H 1 4.549 0.02 . 1 . . . . . 10 TYR HA . 27500 1 69 . 1 1 13 13 TYR C C 13 175.434 0.3 . 1 . . . . . 10 TYR C . 27500 1 70 . 1 1 13 13 TYR CA C 13 57.756 0.3 . 1 . . . . . 10 TYR CA . 27500 1 71 . 1 1 13 13 TYR CB C 13 38.631 0.3 . 1 . . . . . 10 TYR CB . 27500 1 72 . 1 1 13 13 TYR N N 15 120.148 0.3 . 1 . . . . . 10 TYR N . 27500 1 73 . 1 1 14 14 ASN H H 1 8.434 0.02 . 1 . . . . . 11 ASN H . 27500 1 74 . 1 1 14 14 ASN HA H 1 4.767 0.02 . 1 . . . . . 11 ASN HA . 27500 1 75 . 1 1 14 14 ASN C C 13 175.164 0.3 . 1 . . . . . 11 ASN C . 27500 1 76 . 1 1 14 14 ASN CA C 13 53.467 0.3 . 1 . . . . . 11 ASN CA . 27500 1 77 . 1 1 14 14 ASN CB C 13 38.294 0.3 . 1 . . . . . 11 ASN CB . 27500 1 78 . 1 1 14 14 ASN N N 15 119.044 0.3 . 1 . . . . . 11 ASN N . 27500 1 79 . 1 1 15 15 GLU H H 1 8.124 0.02 . 1 . . . . . 12 GLU H . 27500 1 80 . 1 1 15 15 GLU HA H 1 4.749 0.02 . 1 . . . . . 12 GLU HA . 27500 1 81 . 1 1 15 15 GLU C C 13 176.225 0.3 . 1 . . . . . 12 GLU C . 27500 1 82 . 1 1 15 15 GLU CA C 13 55.902 0.3 . 1 . . . . . 12 GLU CA . 27500 1 83 . 1 1 15 15 GLU CB C 13 28.437 0.3 . 1 . . . . . 12 GLU CB . 27500 1 84 . 1 1 15 15 GLU N N 15 119.595 0.3 . 1 . . . . . 12 GLU N . 27500 1 85 . 1 1 16 16 LEU H H 1 8.223 0.02 . 1 . . . . . 13 LEU H . 27500 1 86 . 1 1 16 16 LEU HA H 1 4.208 0.02 . 1 . . . . . 13 LEU HA . 27500 1 87 . 1 1 16 16 LEU C C 13 177.573 0.3 . 1 . . . . . 13 LEU C . 27500 1 88 . 1 1 16 16 LEU CA C 13 56.071 0.3 . 1 . . . . . 13 LEU CA . 27500 1 89 . 1 1 16 16 LEU CB C 13 41.833 0.3 . 1 . . . . . 13 LEU CB . 27500 1 90 . 1 1 16 16 LEU N N 15 122.069 0.3 . 1 . . . . . 13 LEU N . 27500 1 91 . 1 1 17 17 ASN H H 1 8.338 0.02 . 1 . . . . . 14 ASN H . 27500 1 92 . 1 1 17 17 ASN HA H 1 4.731 0.02 . 1 . . . . . 14 ASN HA . 27500 1 93 . 1 1 17 17 ASN C C 13 175.416 0.3 . 1 . . . . . 14 ASN C . 27500 1 94 . 1 1 17 17 ASN CA C 13 53.375 0.3 . 1 . . . . . 14 ASN CA . 27500 1 95 . 1 1 17 17 ASN CB C 13 38.463 0.3 . 1 . . . . . 14 ASN CB . 27500 1 96 . 1 1 17 17 ASN N N 15 117.102 0.3 . 1 . . . . . 14 ASN N . 27500 1 97 . 1 1 18 18 GLY H H 1 7.869 0.02 . 1 . . . . . 15 GLY H . 27500 1 98 . 1 1 18 18 GLY HA2 H 1 3.955 0.02 . 2 . . . . . 15 GLY HA2 . 27500 1 99 . 1 1 18 18 GLY HA3 H 1 3.955 0.02 . 2 . . . . . 15 GLY HA3 . 27500 1 100 . 1 1 18 18 GLY C C 13 173.723 0.3 . 1 . . . . . 15 GLY C . 27500 1 101 . 1 1 18 18 GLY CA C 13 44.950 0.3 . 1 . . . . . 15 GLY CA . 27500 1 102 . 1 1 18 18 GLY N N 15 107.785 0.3 . 1 . . . . . 15 GLY N . 27500 1 103 . 1 1 19 19 CYS H H 1 8.172 0.02 . 1 . . . . . 16 CYS H . 27500 1 104 . 1 1 19 19 CYS HA H 1 4.767 0.02 . 1 . . . . . 16 CYS HA . 27500 1 105 . 1 1 19 19 CYS C C 13 175.366 0.3 . 1 . . . . . 16 CYS C . 27500 1 106 . 1 1 19 19 CYS CA C 13 54.878 0.3 . 1 . . . . . 16 CYS CA . 27500 1 107 . 1 1 19 19 CYS CB C 13 40.737 0.3 . 1 . . . . . 16 CYS CB . 27500 1 108 . 1 1 19 19 CYS N N 15 117.944 0.3 . 1 . . . . . 16 CYS N . 27500 1 109 . 1 1 20 20 THR H H 1 8.101 0.02 . 1 . . . . . 17 THR H . 27500 1 110 . 1 1 20 20 THR HA H 1 4.154 0.02 . 1 . . . . . 17 THR HA . 27500 1 111 . 1 1 20 20 THR C C 13 174.469 0.3 . 1 . . . . . 17 THR C . 27500 1 112 . 1 1 20 20 THR CA C 13 62.305 0.3 . 1 . . . . . 17 THR CA . 27500 1 113 . 1 1 20 20 THR CB C 13 69.214 0.3 . 1 . . . . . 17 THR CB . 27500 1 114 . 1 1 20 20 THR N N 15 115.161 0.3 . 1 . . . . . 17 THR N . 27500 1 115 . 1 1 21 21 PHE H H 1 8.225 0.02 . 1 . . . . . 18 PHE H . 27500 1 116 . 1 1 21 21 PHE HA H 1 4.623 0.02 . 1 . . . . . 18 PHE HA . 27500 1 117 . 1 1 21 21 PHE C C 13 175.056 0.3 . 1 . . . . . 18 PHE C . 27500 1 118 . 1 1 21 21 PHE CA C 13 57.840 0.3 . 1 . . . . . 18 PHE CA . 27500 1 119 . 1 1 21 21 PHE CB C 13 38.210 0.3 . 1 . . . . . 18 PHE CB . 27500 1 120 . 1 1 21 21 PHE N N 15 121.741 0.3 . 1 . . . . . 18 PHE N . 27500 1 121 . 1 1 22 22 ILE H H 1 7.109 0.02 . 1 . . . . . 19 ILE H . 27500 1 122 . 1 1 22 22 ILE HA H 1 4.064 0.02 . 1 . . . . . 19 ILE HA . 27500 1 123 . 1 1 22 22 ILE C C 13 175.231 0.3 . 1 . . . . . 19 ILE C . 27500 1 124 . 1 1 22 22 ILE CA C 13 60.873 0.3 . 1 . . . . . 19 ILE CA . 27500 1 125 . 1 1 22 22 ILE CB C 13 38.631 0.3 . 1 . . . . . 19 ILE CB . 27500 1 126 . 1 1 22 22 ILE N N 15 121.961 0.3 . 1 . . . . . 19 ILE N . 27500 1 127 . 1 1 23 23 LEU H H 1 8.556 0.02 . 1 . . . . . 20 LEU H . 27500 1 128 . 1 1 23 23 LEU HA H 1 4.641 0.02 . 1 . . . . . 20 LEU HA . 27500 1 129 . 1 1 23 23 LEU C C 13 175.939 0.3 . 1 . . . . . 20 LEU C . 27500 1 130 . 1 1 23 23 LEU CA C 13 54.470 0.3 . 1 . . . . . 20 LEU CA . 27500 1 131 . 1 1 23 23 LEU CB C 13 41.159 0.3 . 1 . . . . . 20 LEU CB . 27500 1 132 . 1 1 23 23 LEU N N 15 128.954 0.3 . 1 . . . . . 20 LEU N . 27500 1 133 . 1 1 24 24 LYS H H 1 8.432 0.02 . 1 . . . . . 21 LYS H . 27500 1 134 . 1 1 24 24 LYS HA H 1 4.623 0.02 . 1 . . . . . 21 LYS HA . 27500 1 135 . 1 1 24 24 LYS C C 13 176.876 0.3 . 1 . . . . . 21 LYS C . 27500 1 136 . 1 1 24 24 LYS CA C 13 54.133 0.3 . 1 . . . . . 21 LYS CA . 27500 1 137 . 1 1 24 24 LYS CB C 13 32.818 0.3 . 1 . . . . . 21 LYS CB . 27500 1 138 . 1 1 24 24 LYS N N 15 126.949 0.3 . 1 . . . . . 21 LYS N . 27500 1 139 . 1 1 25 25 PRO HA H 1 4.649 0.02 . 1 . . . . . 22 PRO HA . 27500 1 140 . 1 1 25 25 PRO C C 13 176.918 0.3 . 1 . . . . . 22 PRO C . 27500 1 141 . 1 1 25 25 PRO CA C 13 63.384 0.3 . 1 . . . . . 22 PRO CA . 27500 1 142 . 1 1 25 25 PRO CB C 13 33.165 0.3 . 1 . . . . . 22 PRO CB . 27500 1 143 . 1 1 26 26 VAL H H 1 8.245 0.02 . 1 . . . . . 23 VAL H . 27500 1 144 . 1 1 26 26 VAL HA H 1 4.785 0.02 . 1 . . . . . 23 VAL HA . 27500 1 145 . 1 1 26 26 VAL C C 13 172.838 0.3 . 1 . . . . . 23 VAL C . 27500 1 146 . 1 1 26 26 VAL CA C 13 59.373 0.3 . 1 . . . . . 23 VAL CA . 27500 1 147 . 1 1 26 26 VAL CB C 13 35.646 0.3 . 1 . . . . . 23 VAL CB . 27500 1 148 . 1 1 26 26 VAL N N 15 110.246 0.3 . 1 . . . . . 23 VAL N . 27500 1 149 . 1 1 27 27 CYS H H 1 8.481 0.02 . 1 . . . . . 24 CYS H . 27500 1 150 . 1 1 27 27 CYS HA H 1 5.363 0.02 . 1 . . . . . 24 CYS HA . 27500 1 151 . 1 1 27 27 CYS C C 13 176.057 0.3 . 1 . . . . . 24 CYS C . 27500 1 152 . 1 1 27 27 CYS CA C 13 54.351 0.3 . 1 . . . . . 24 CYS CA . 27500 1 153 . 1 1 27 27 CYS CB C 13 40.008 0.3 . 1 . . . . . 24 CYS CB . 27500 1 154 . 1 1 27 27 CYS N N 15 121.787 0.3 . 1 . . . . . 24 CYS N . 27500 1 155 . 1 1 28 28 GLY H H 1 9.691 0.02 . 1 . . . . . 25 GLY H . 27500 1 156 . 1 1 28 28 GLY HA2 H 1 5.218 0.02 . 1 . . . . . 25 GLY HA2 . 27500 1 157 . 1 1 28 28 GLY HA3 H 1 4.325 0.02 . 1 . . . . . 25 GLY HA3 . 27500 1 158 . 1 1 28 28 GLY C C 13 176.731 0.3 . 1 . . . . . 25 GLY C . 27500 1 159 . 1 1 28 28 GLY CA C 13 44.908 0.3 . 1 . . . . . 25 GLY CA . 27500 1 160 . 1 1 28 28 GLY N N 15 116.040 0.3 . 1 . . . . . 25 GLY N . 27500 1 161 . 1 1 29 29 THR H H 1 9.004 0.02 . 1 . . . . . 26 THR H . 27500 1 162 . 1 1 29 29 THR HA H 1 4.190 0.02 . 1 . . . . . 26 THR HA . 27500 1 163 . 1 1 29 29 THR C C 13 174.153 0.3 . 1 . . . . . 26 THR C . 27500 1 164 . 1 1 29 29 THR CA C 13 64.300 0.3 . 1 . . . . . 26 THR CA . 27500 1 165 . 1 1 29 29 THR CB C 13 68.455 0.3 . 1 . . . . . 26 THR CB . 27500 1 166 . 1 1 29 29 THR N N 15 114.037 0.3 . 1 . . . . . 26 THR N . 27500 1 167 . 1 1 30 30 ASP H H 1 8.399 0.02 . 1 . . . . . 27 ASP H . 27500 1 168 . 1 1 30 30 ASP HA H 1 4.551 0.02 . 1 . . . . . 27 ASP HA . 27500 1 169 . 1 1 30 30 ASP C C 13 176.545 0.3 . 1 . . . . . 27 ASP C . 27500 1 170 . 1 1 30 30 ASP CA C 13 53.467 0.3 . 1 . . . . . 27 ASP CA . 27500 1 171 . 1 1 30 30 ASP CB C 13 40.048 0.3 . 1 . . . . . 27 ASP CB . 27500 1 172 . 1 1 30 30 ASP N N 15 118.336 0.3 . 1 . . . . . 27 ASP N . 27500 1 173 . 1 1 31 31 GLY H H 1 8.270 0.02 . 1 . . . . . 28 GLY H . 27500 1 174 . 1 1 31 31 GLY HA2 H 1 4.118 0.02 . 1 . . . . . 28 GLY HA2 . 27500 1 175 . 1 1 31 31 GLY HA3 H 1 3.748 0.02 . 1 . . . . . 28 GLY HA3 . 27500 1 176 . 1 1 31 31 GLY C C 13 173.622 0.3 . 1 . . . . . 28 GLY C . 27500 1 177 . 1 1 31 31 GLY CA C 13 45.646 0.3 . 1 . . . . . 28 GLY CA . 27500 1 178 . 1 1 31 31 GLY N N 15 108.470 0.3 . 1 . . . . . 28 GLY N . 27500 1 179 . 1 1 32 32 ASN H H 1 7.840 0.02 . 1 . . . . . 29 ASN H . 27500 1 180 . 1 1 32 32 ASN HA H 1 4.966 0.02 . 1 . . . . . 29 ASN HA . 27500 1 181 . 1 1 32 32 ASN C C 13 173.428 0.3 . 1 . . . . . 29 ASN C . 27500 1 182 . 1 1 32 32 ASN CA C 13 51.698 0.3 . 1 . . . . . 29 ASN CA . 27500 1 183 . 1 1 32 32 ASN CB C 13 40.018 0.3 . 1 . . . . . 29 ASN CB . 27500 1 184 . 1 1 32 32 ASN N N 15 118.046 0.3 . 1 . . . . . 29 ASN N . 27500 1 185 . 1 1 33 33 THR H H 1 8.562 0.02 . 1 . . . . . 30 THR H . 27500 1 186 . 1 1 33 33 THR HA H 1 4.911 0.02 . 1 . . . . . 30 THR HA . 27500 1 187 . 1 1 33 33 THR C C 13 174.675 0.3 . 1 . . . . . 30 THR C . 27500 1 188 . 1 1 33 33 THR CA C 13 62.847 0.3 . 1 . . . . . 30 THR CA . 27500 1 189 . 1 1 33 33 THR CB C 13 69.091 0.3 . 1 . . . . . 30 THR CB . 27500 1 190 . 1 1 33 33 THR N N 15 120.776 0.3 . 1 . . . . . 30 THR N . 27500 1 191 . 1 1 34 34 TYR H H 1 9.533 0.02 . 1 . . . . . 31 TYR H . 27500 1 192 . 1 1 34 34 TYR HA H 1 4.785 0.02 . 1 . . . . . 31 TYR HA . 27500 1 193 . 1 1 34 34 TYR C C 13 174.170 0.3 . 1 . . . . . 31 TYR C . 27500 1 194 . 1 1 34 34 TYR CA C 13 55.565 0.3 . 1 . . . . . 31 TYR CA . 27500 1 195 . 1 1 34 34 TYR CB C 13 39.895 0.3 . 1 . . . . . 31 TYR CB . 27500 1 196 . 1 1 34 34 TYR N N 15 128.408 0.3 . 1 . . . . . 31 TYR N . 27500 1 197 . 1 1 35 35 PRO HA H 1 4.218 0.02 . 1 . . . . . 32 PRO HA . 27500 1 198 . 1 1 35 35 PRO C C 13 175.458 0.3 . 1 . . . . . 32 PRO C . 27500 1 199 . 1 1 35 35 PRO CA C 13 65.170 0.3 . 1 . . . . . 32 PRO CA . 27500 1 200 . 1 1 35 35 PRO CB C 13 32.397 0.3 . 1 . . . . . 32 PRO CB . 27500 1 201 . 1 1 36 36 ASN H H 1 6.945 0.02 . 1 . . . . . 33 ASN H . 27500 1 202 . 1 1 36 36 ASN HA H 1 4.890 0.02 . 1 . . . . . 33 ASN HA . 27500 1 203 . 1 1 36 36 ASN C C 13 175.534 0.3 . 1 . . . . . 33 ASN C . 27500 1 204 . 1 1 36 36 ASN CA C 13 52.267 0.3 . 1 . . . . . 33 ASN CA . 27500 1 205 . 1 1 36 36 ASN CB C 13 40.148 0.3 . 1 . . . . . 33 ASN CB . 27500 1 206 . 1 1 36 36 ASN N N 15 130.491 0.3 . 1 . . . . . 33 ASN N . 27500 1 207 . 1 1 37 37 GLU H H 1 9.223 0.02 . 1 . . . . . 34 GLU H . 27500 1 208 . 1 1 37 37 GLU HA H 1 3.847 0.02 . 1 . . . . . 34 GLU HA . 27500 1 209 . 1 1 37 37 GLU C C 13 175.922 0.3 . 1 . . . . . 34 GLU C . 27500 1 210 . 1 1 37 37 GLU CA C 13 59.441 0.3 . 1 . . . . . 34 GLU CA . 27500 1 211 . 1 1 37 37 GLU CB C 13 29.616 0.3 . 1 . . . . . 34 GLU CB . 27500 1 212 . 1 1 37 37 GLU N N 15 118.018 0.3 . 1 . . . . . 34 GLU N . 27500 1 213 . 1 1 38 38 CYS H H 1 8.202 0.02 . 1 . . . . . 35 CYS H . 27500 1 214 . 1 1 38 38 CYS HA H 1 4.352 0.02 . 1 . . . . . 35 CYS HA . 27500 1 215 . 1 1 38 38 CYS C C 13 177.000 0.3 . 1 . . . . . 35 CYS C . 27500 1 216 . 1 1 38 38 CYS CA C 13 59.946 0.3 . 1 . . . . . 35 CYS CA . 27500 1 217 . 1 1 38 38 CYS CB C 13 37.789 0.3 . 1 . . . . . 35 CYS CB . 27500 1 218 . 1 1 38 38 CYS N N 15 120.614 0.3 . 1 . . . . . 35 CYS N . 27500 1 219 . 1 1 39 39 VAL H H 1 8.377 0.02 . 1 . . . . . 36 VAL H . 27500 1 220 . 1 1 39 39 VAL HA H 1 3.792 0.02 . 1 . . . . . 36 VAL HA . 27500 1 221 . 1 1 39 39 VAL C C 13 177.934 0.3 . 1 . . . . . 36 VAL C . 27500 1 222 . 1 1 39 39 VAL CA C 13 66.771 0.3 . 1 . . . . . 36 VAL CA . 27500 1 223 . 1 1 39 39 VAL CB C 13 32.060 0.3 . 1 . . . . . 36 VAL CB . 27500 1 224 . 1 1 39 39 VAL N N 15 121.651 0.3 . 1 . . . . . 36 VAL N . 27500 1 225 . 1 1 40 40 LEU H H 1 6.993 0.02 . 1 . . . . . 37 LEU H . 27500 1 226 . 1 1 40 40 LEU HA H 1 3.667 0.02 . 1 . . . . . 37 LEU HA . 27500 1 227 . 1 1 40 40 LEU C C 13 177.219 0.3 . 1 . . . . . 37 LEU C . 27500 1 228 . 1 1 40 40 LEU CA C 13 58.583 0.3 . 1 . . . . . 37 LEU CA . 27500 1 229 . 1 1 40 40 LEU CB C 13 40.485 0.3 . 1 . . . . . 37 LEU CB . 27500 1 230 . 1 1 40 40 LEU N N 15 120.849 0.3 . 1 . . . . . 37 LEU N . 27500 1 231 . 1 1 41 41 CYS H H 1 8.185 0.02 . 1 . . . . . 38 CYS H . 27500 1 232 . 1 1 41 41 CYS HA H 1 4.216 0.02 . 1 . . . . . 38 CYS HA . 27500 1 233 . 1 1 41 41 CYS C C 13 177.169 0.3 . 1 . . . . . 38 CYS C . 27500 1 234 . 1 1 41 41 CYS CA C 13 60.115 0.3 . 1 . . . . . 38 CYS CA . 27500 1 235 . 1 1 41 41 CYS CB C 13 41.833 0.3 . 1 . . . . . 38 CYS CB . 27500 1 236 . 1 1 41 41 CYS N N 15 118.022 0.3 . 1 . . . . . 38 CYS N . 27500 1 237 . 1 1 42 42 PHE H H 1 8.750 0.02 . 1 . . . . . 39 PHE H . 27500 1 238 . 1 1 42 42 PHE HA H 1 4.190 0.02 . 1 . . . . . 39 PHE HA . 27500 1 239 . 1 1 42 42 PHE C C 13 178.281 0.3 . 1 . . . . . 39 PHE C . 27500 1 240 . 1 1 42 42 PHE CA C 13 61.631 0.3 . 1 . . . . . 39 PHE CA . 27500 1 241 . 1 1 42 42 PHE CB C 13 38.968 0.3 . 1 . . . . . 39 PHE CB . 27500 1 242 . 1 1 42 42 PHE N N 15 121.641 0.3 . 1 . . . . . 39 PHE N . 27500 1 243 . 1 1 43 43 GLU H H 1 8.811 0.02 . 1 . . . . . 40 GLU H . 27500 1 244 . 1 1 43 43 GLU HA H 1 4.100 0.02 . 1 . . . . . 40 GLU HA . 27500 1 245 . 1 1 43 43 GLU C C 13 178.601 0.3 . 1 . . . . . 40 GLU C . 27500 1 246 . 1 1 43 43 GLU CA C 13 58.935 0.3 . 1 . . . . . 40 GLU CA . 27500 1 247 . 1 1 43 43 GLU CB C 13 27.426 0.3 . 1 . . . . . 40 GLU CB . 27500 1 248 . 1 1 43 43 GLU N N 15 120.137 0.3 . 1 . . . . . 40 GLU N . 27500 1 249 . 1 1 44 44 ASN H H 1 8.508 0.02 . 1 . . . . . 41 ASN H . 27500 1 250 . 1 1 44 44 ASN HA H 1 4.605 0.02 . 1 . . . . . 41 ASN HA . 27500 1 251 . 1 1 44 44 ASN C C 13 178.348 0.3 . 1 . . . . . 41 ASN C . 27500 1 252 . 1 1 44 44 ASN CA C 13 54.698 0.3 . 1 . . . . . 41 ASN CA . 27500 1 253 . 1 1 44 44 ASN CB C 13 37.516 0.3 . 1 . . . . . 41 ASN CB . 27500 1 254 . 1 1 44 44 ASN N N 15 118.415 0.3 . 1 . . . . . 41 ASN N . 27500 1 255 . 1 1 45 45 ARG H H 1 7.666 0.02 . 1 . . . . . 42 ARG H . 27500 1 256 . 1 1 45 45 ARG HA H 1 4.136 0.02 . 1 . . . . . 42 ARG HA . 27500 1 257 . 1 1 45 45 ARG C C 13 178.500 0.3 . 1 . . . . . 42 ARG C . 27500 1 258 . 1 1 45 45 ARG CA C 13 59.025 0.3 . 1 . . . . . 42 ARG CA . 27500 1 259 . 1 1 45 45 ARG CB C 13 30.016 0.3 . 1 . . . . . 42 ARG CB . 27500 1 260 . 1 1 45 45 ARG N N 15 118.929 0.3 . 1 . . . . . 42 ARG N . 27500 1 261 . 1 1 46 46 LYS H H 1 7.920 0.02 . 1 . . . . . 43 LYS H . 27500 1 262 . 1 1 46 46 LYS HA H 1 4.046 0.02 . 1 . . . . . 43 LYS HA . 27500 1 263 . 1 1 46 46 LYS C C 13 177.877 0.3 . 1 . . . . . 43 LYS C . 27500 1 264 . 1 1 46 46 LYS CA C 13 57.846 0.3 . 1 . . . . . 43 LYS CA . 27500 1 265 . 1 1 46 46 LYS CB C 13 32.565 0.3 . 1 . . . . . 43 LYS CB . 27500 1 266 . 1 1 46 46 LYS N N 15 118.781 0.3 . 1 . . . . . 43 LYS N . 27500 1 267 . 1 1 47 47 ARG H H 1 8.109 0.02 . 1 . . . . . 44 ARG H . 27500 1 268 . 1 1 47 47 ARG HA H 1 4.370 0.02 . 1 . . . . . 44 ARG HA . 27500 1 269 . 1 1 47 47 ARG C C 13 175.753 0.3 . 1 . . . . . 44 ARG C . 27500 1 270 . 1 1 47 47 ARG CA C 13 55.962 0.3 . 1 . . . . . 44 ARG CA . 27500 1 271 . 1 1 47 47 ARG CB C 13 31.638 0.3 . 1 . . . . . 44 ARG CB . 27500 1 272 . 1 1 47 47 ARG N N 15 115.601 0.3 . 1 . . . . . 44 ARG N . 27500 1 273 . 1 1 48 48 GLN H H 1 7.959 0.02 . 1 . . . . . 45 GLN H . 27500 1 274 . 1 1 48 48 GLN HA H 1 4.100 0.02 . 1 . . . . . 45 GLN HA . 27500 1 275 . 1 1 48 48 GLN C C 13 175.746 0.3 . 1 . . . . . 45 GLN C . 27500 1 276 . 1 1 48 48 GLN CA C 13 57.162 0.3 . 1 . . . . . 45 GLN CA . 27500 1 277 . 1 1 48 48 GLN CB C 13 26.577 0.3 . 1 . . . . . 45 GLN CB . 27500 1 278 . 1 1 48 48 GLN N N 15 116.850 0.3 . 1 . . . . . 45 GLN N . 27500 1 279 . 1 1 49 49 THR H H 1 8.102 0.02 . 1 . . . . . 46 THR H . 27500 1 280 . 1 1 49 49 THR HA H 1 4.551 0.02 . 1 . . . . . 46 THR HA . 27500 1 281 . 1 1 49 49 THR C C 13 174.116 0.3 . 1 . . . . . 46 THR C . 27500 1 282 . 1 1 49 49 THR CA C 13 60.257 0.3 . 1 . . . . . 46 THR CA . 27500 1 283 . 1 1 49 49 THR CB C 13 71.658 0.3 . 1 . . . . . 46 THR CB . 27500 1 284 . 1 1 49 49 THR N N 15 109.933 0.3 . 1 . . . . . 46 THR N . 27500 1 285 . 1 1 50 50 SER H H 1 8.596 0.02 . 1 . . . . . 47 SER H . 27500 1 286 . 1 1 50 50 SER HA H 1 4.388 0.02 . 1 . . . . . 47 SER HA . 27500 1 287 . 1 1 50 50 SER C C 13 173.775 0.3 . 1 . . . . . 47 SER C . 27500 1 288 . 1 1 50 50 SER CA C 13 56.372 0.3 . 1 . . . . . 47 SER CA . 27500 1 289 . 1 1 50 50 SER CB C 13 63.149 0.3 . 1 . . . . . 47 SER CB . 27500 1 290 . 1 1 50 50 SER N N 15 117.715 0.3 . 1 . . . . . 47 SER N . 27500 1 291 . 1 1 51 51 ILE H H 1 7.888 0.02 . 1 . . . . . 48 ILE H . 27500 1 292 . 1 1 51 51 ILE HA H 1 3.752 0.02 . 1 . . . . . 48 ILE HA . 27500 1 293 . 1 1 51 51 ILE C C 13 176.082 0.3 . 1 . . . . . 48 ILE C . 27500 1 294 . 1 1 51 51 ILE CA C 13 61.211 0.3 . 1 . . . . . 48 ILE CA . 27500 1 295 . 1 1 51 51 ILE CB C 13 36.188 0.3 . 1 . . . . . 48 ILE CB . 27500 1 296 . 1 1 51 51 ILE N N 15 122.954 0.3 . 1 . . . . . 48 ILE N . 27500 1 297 . 1 1 52 52 LEU H H 1 7.519 0.02 . 1 . . . . . 49 LEU H . 27500 1 298 . 1 1 52 52 LEU HA H 1 4.587 0.02 . 1 . . . . . 49 LEU HA . 27500 1 299 . 1 1 52 52 LEU C C 13 175.838 0.3 . 1 . . . . . 49 LEU C . 27500 1 300 . 1 1 52 52 LEU CA C 13 53.467 0.3 . 1 . . . . . 49 LEU CA . 27500 1 301 . 1 1 52 52 LEU CB C 13 43.178 0.3 . 1 . . . . . 49 LEU CB . 27500 1 302 . 1 1 52 52 LEU N N 15 127.688 0.3 . 1 . . . . . 49 LEU N . 27500 1 303 . 1 1 53 53 ILE H H 1 9.000 0.02 . 1 . . . . . 50 ILE H . 27500 1 304 . 1 1 53 53 ILE HA H 1 4.009 0.02 . 1 . . . . . 50 ILE HA . 27500 1 305 . 1 1 53 53 ILE C C 13 176.276 0.3 . 1 . . . . . 50 ILE C . 27500 1 306 . 1 1 53 53 ILE CA C 13 62.373 0.3 . 1 . . . . . 50 ILE CA . 27500 1 307 . 1 1 53 53 ILE CB C 13 38.470 0.3 . 1 . . . . . 50 ILE CB . 27500 1 308 . 1 1 53 53 ILE N N 15 118.524 0.3 . 1 . . . . . 50 ILE N . 27500 1 309 . 1 1 54 54 GLN H H 1 9.619 0.02 . 1 . . . . . 51 GLN H . 27500 1 310 . 1 1 54 54 GLN HA H 1 4.277 0.02 . 1 . . . . . 51 GLN HA . 27500 1 311 . 1 1 54 54 GLN C C 13 175.619 0.3 . 1 . . . . . 51 GLN C . 27500 1 312 . 1 1 54 54 GLN CA C 13 57.520 0.3 . 1 . . . . . 51 GLN CA . 27500 1 313 . 1 1 54 54 GLN CB C 13 30.318 0.3 . 1 . . . . . 51 GLN CB . 27500 1 314 . 1 1 54 54 GLN N N 15 130.434 0.3 . 1 . . . . . 51 GLN N . 27500 1 315 . 1 1 55 55 LYS H H 1 7.551 0.02 . 1 . . . . . 52 LYS H . 27500 1 316 . 1 1 55 55 LYS HA H 1 4.598 0.02 . 1 . . . . . 52 LYS HA . 27500 1 317 . 1 1 55 55 LYS C C 13 174.112 0.3 . 1 . . . . . 52 LYS C . 27500 1 318 . 1 1 55 55 LYS CA C 13 55.013 0.3 . 1 . . . . . 52 LYS CA . 27500 1 319 . 1 1 55 55 LYS CB C 13 34.393 0.3 . 1 . . . . . 52 LYS CB . 27500 1 320 . 1 1 55 55 LYS N N 15 111.836 0.3 . 1 . . . . . 52 LYS N . 27500 1 321 . 1 1 56 56 SER H H 1 8.657 0.02 . 1 . . . . . 53 SER H . 27500 1 322 . 1 1 56 56 SER HA H 1 4.497 0.02 . 1 . . . . . 53 SER HA . 27500 1 323 . 1 1 56 56 SER C C 13 174.456 0.3 . 1 . . . . . 53 SER C . 27500 1 324 . 1 1 56 56 SER CA C 13 59.341 0.3 . 1 . . . . . 53 SER CA . 27500 1 325 . 1 1 56 56 SER CB C 13 63.457 0.3 . 1 . . . . . 53 SER CB . 27500 1 326 . 1 1 56 56 SER N N 15 116.817 0.3 . 1 . . . . . 53 SER N . 27500 1 327 . 1 1 57 57 GLY H H 1 8.001 0.02 . 1 . . . . . 54 GLY H . 27500 1 328 . 1 1 57 57 GLY HA2 H 1 4.292 0.02 . 1 . . . . . 54 GLY HA2 . 27500 1 329 . 1 1 57 57 GLY HA3 H 1 3.665 0.02 . 1 . . . . . 54 GLY HA3 . 27500 1 330 . 1 1 57 57 GLY CA C 13 44.939 0.3 . 1 . . . . . 54 GLY CA . 27500 1 331 . 1 1 57 57 GLY N N 15 112.880 0.3 . 1 . . . . . 54 GLY N . 27500 1 332 . 1 1 58 58 PRO HA H 1 4.363 0.02 . 1 . . . . . 55 PRO HA . 27500 1 333 . 1 1 58 58 PRO CA C 13 61.899 0.3 . 1 . . . . . 55 PRO CA . 27500 1 334 . 1 1 58 58 PRO CB C 13 31.586 0.3 . 1 . . . . . 55 PRO CB . 27500 1 335 . 1 1 59 59 CYS H H 1 8.132 0.02 . 1 . . . . . 56 CYS H . 27500 1 336 . 1 1 59 59 CYS HA H 1 4.262 0.02 . 1 . . . . . 56 CYS HA . 27500 1 337 . 1 1 59 59 CYS CA C 13 56.025 0.3 . 1 . . . . . 56 CYS CA . 27500 1 338 . 1 1 59 59 CYS CB C 13 38.147 0.3 . 1 . . . . . 56 CYS CB . 27500 1 339 . 1 1 59 59 CYS N N 15 122.869 0.3 . 1 . . . . . 56 CYS N . 27500 1 stop_ save_