data_27240 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27240 _Entry.Title ; NMR backbone and side chain assignments of the Kringle domain of ROR1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-30 _Entry.Accession_date 2017-08-30 _Entry.Last_release_date 2017-08-30 _Entry.Original_release_date 2017-08-30 _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 Xiaofang Ma . . . . 27240 2 Kaifeng Hu . . . . 27240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 27240 '15N chemical shifts' 84 27240 '1H chemical shifts' 512 27240 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-03-28 2017-08-30 update BMRB 'update entry citation' 27240 1 . . 2017-10-31 2017-08-30 original author 'original release' 27240 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27240 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29313214 _Citation.Full_citation . _Citation.Title ; Backbone and side-chain chemical shift assignments of the kringle domain of human receptor tyrosine kinase-like orphan receptor 1 (ROR1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 145 _Citation.Page_last 148 _Citation.Year 2018 _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 Xiaofang Ma . . . . 27240 1 2 Yingying Zhang . . . . 27240 1 3 Bin Liu . . . . 27240 1 4 Jiahui Yang . . . . 27240 1 5 Kaifeng Hu . . . . 27240 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27240 _Assembly.ID 1 _Assembly.Name 'ROR1 Kringle monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ROR1 Kringle monomer' 1 $Kringle_domain_of_ROR1 A . yes native no no . . . 27240 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Kringle_domain_of_ROR1 _Entity.Sf_category entity _Entity.Sf_framecode Kringle_domain_of_ROR1 _Entity.Entry_ID 27240 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Kringle_domain_of_ROR1 _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 ; GSKCYNSTGVDYRGTVSVTK SGRQCQPWNSQYPHTHTFTA LRFPELNGGHSYCRNPGNQK EAPWCFTLDENFKSDLCDIP ACDSK ; _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 85 _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 . GLY . 27240 1 2 . SER . 27240 1 3 . LYS . 27240 1 4 . CYS . 27240 1 5 . TYR . 27240 1 6 . ASN . 27240 1 7 . SER . 27240 1 8 . THR . 27240 1 9 . GLY . 27240 1 10 . VAL . 27240 1 11 . ASP . 27240 1 12 . TYR . 27240 1 13 . ARG . 27240 1 14 . GLY . 27240 1 15 . THR . 27240 1 16 . VAL . 27240 1 17 . SER . 27240 1 18 . VAL . 27240 1 19 . THR . 27240 1 20 . LYS . 27240 1 21 . SER . 27240 1 22 . GLY . 27240 1 23 . ARG . 27240 1 24 . GLN . 27240 1 25 . CYS . 27240 1 26 . GLN . 27240 1 27 . PRO . 27240 1 28 . TRP . 27240 1 29 . ASN . 27240 1 30 . SER . 27240 1 31 . GLN . 27240 1 32 . TYR . 27240 1 33 . PRO . 27240 1 34 . HIS . 27240 1 35 . THR . 27240 1 36 . HIS . 27240 1 37 . THR . 27240 1 38 . PHE . 27240 1 39 . THR . 27240 1 40 . ALA . 27240 1 41 . LEU . 27240 1 42 . ARG . 27240 1 43 . PHE . 27240 1 44 . PRO . 27240 1 45 . GLU . 27240 1 46 . LEU . 27240 1 47 . ASN . 27240 1 48 . GLY . 27240 1 49 . GLY . 27240 1 50 . HIS . 27240 1 51 . SER . 27240 1 52 . TYR . 27240 1 53 . CYS . 27240 1 54 . ARG . 27240 1 55 . ASN . 27240 1 56 . PRO . 27240 1 57 . GLY . 27240 1 58 . ASN . 27240 1 59 . GLN . 27240 1 60 . LYS . 27240 1 61 . GLU . 27240 1 62 . ALA . 27240 1 63 . PRO . 27240 1 64 . TRP . 27240 1 65 . CYS . 27240 1 66 . PHE . 27240 1 67 . THR . 27240 1 68 . LEU . 27240 1 69 . ASP . 27240 1 70 . GLU . 27240 1 71 . ASN . 27240 1 72 . PHE . 27240 1 73 . LYS . 27240 1 74 . SER . 27240 1 75 . ASP . 27240 1 76 . LEU . 27240 1 77 . CYS . 27240 1 78 . ASP . 27240 1 79 . ILE . 27240 1 80 . PRO . 27240 1 81 . ALA . 27240 1 82 . CYS . 27240 1 83 . ASP . 27240 1 84 . SER . 27240 1 85 . LYS . 27240 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 27240 1 . SER 2 2 27240 1 . LYS 3 3 27240 1 . CYS 4 4 27240 1 . TYR 5 5 27240 1 . ASN 6 6 27240 1 . SER 7 7 27240 1 . THR 8 8 27240 1 . GLY 9 9 27240 1 . VAL 10 10 27240 1 . ASP 11 11 27240 1 . TYR 12 12 27240 1 . ARG 13 13 27240 1 . GLY 14 14 27240 1 . THR 15 15 27240 1 . VAL 16 16 27240 1 . SER 17 17 27240 1 . VAL 18 18 27240 1 . THR 19 19 27240 1 . LYS 20 20 27240 1 . SER 21 21 27240 1 . GLY 22 22 27240 1 . ARG 23 23 27240 1 . GLN 24 24 27240 1 . CYS 25 25 27240 1 . GLN 26 26 27240 1 . PRO 27 27 27240 1 . TRP 28 28 27240 1 . ASN 29 29 27240 1 . SER 30 30 27240 1 . GLN 31 31 27240 1 . TYR 32 32 27240 1 . PRO 33 33 27240 1 . HIS 34 34 27240 1 . THR 35 35 27240 1 . HIS 36 36 27240 1 . THR 37 37 27240 1 . PHE 38 38 27240 1 . THR 39 39 27240 1 . ALA 40 40 27240 1 . LEU 41 41 27240 1 . ARG 42 42 27240 1 . PHE 43 43 27240 1 . PRO 44 44 27240 1 . GLU 45 45 27240 1 . LEU 46 46 27240 1 . ASN 47 47 27240 1 . GLY 48 48 27240 1 . GLY 49 49 27240 1 . HIS 50 50 27240 1 . SER 51 51 27240 1 . TYR 52 52 27240 1 . CYS 53 53 27240 1 . ARG 54 54 27240 1 . ASN 55 55 27240 1 . PRO 56 56 27240 1 . GLY 57 57 27240 1 . ASN 58 58 27240 1 . GLN 59 59 27240 1 . LYS 60 60 27240 1 . GLU 61 61 27240 1 . ALA 62 62 27240 1 . PRO 63 63 27240 1 . TRP 64 64 27240 1 . CYS 65 65 27240 1 . PHE 66 66 27240 1 . THR 67 67 27240 1 . LEU 68 68 27240 1 . ASP 69 69 27240 1 . GLU 70 70 27240 1 . ASN 71 71 27240 1 . PHE 72 72 27240 1 . LYS 73 73 27240 1 . SER 74 74 27240 1 . ASP 75 75 27240 1 . LEU 76 76 27240 1 . CYS 77 77 27240 1 . ASP 78 78 27240 1 . ILE 79 79 27240 1 . PRO 80 80 27240 1 . ALA 81 81 27240 1 . CYS 82 82 27240 1 . ASP 83 83 27240 1 . SER 84 84 27240 1 . LYS 85 85 27240 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 27240 _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 $Kringle_domain_of_ROR1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27240 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 27240 _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 $Kringle_domain_of_ROR1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 27240 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27240 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 'Kringle domain of ROR1' '[U-99% 13C; U-99% 15N]' . . 1 $Kringle_domain_of_ROR1 . . 0.8 . . mM . . . . 27240 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 27240 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27240 1 pH 8.0 . pH 27240 1 temperature 298 . K 27240 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27240 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27240 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27240 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27240 _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 . . 27240 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27240 2 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27240 _Software.ID 3 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 27240 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27240 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 27240 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27240 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27240 _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 . 800 . . . 27240 1 2 spectrometer_2 Bruker Avance . 600 . . . 27240 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 27240 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 6 '2D 1H-13C CT-HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 9 '3D H(C)CH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 10 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 12 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 1 13 '3D CCH-TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27240 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 27240 _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 . . . . . 27240 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27240 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27240 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 27240 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27240 1 2 '3D CBCA(CO)NH' . . . 27240 1 3 '3D HNCO' . . . 27240 1 4 '3D HNCA' . . . 27240 1 5 '3D HNCACB' . . . 27240 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 CYS H H 1 7.859 0.004 . . . . . . . 4 CYS H . 27240 1 2 . 1 1 4 4 CYS HA H 1 5.228 0.001 . . . . . . . 4 CYS HA . 27240 1 3 . 1 1 4 4 CYS HB2 H 1 3.014 0.001 . . . . . . . 4 CYS HB2 . 27240 1 4 . 1 1 4 4 CYS HB3 H 1 2.958 0.003 . . . . . . . 4 CYS HB3 . 27240 1 5 . 1 1 4 4 CYS C C 13 172.402 0.000 . . . . . . . 4 CYS C . 27240 1 6 . 1 1 4 4 CYS CA C 13 53.594 0.056 . . . . . . . 4 CYS CA . 27240 1 7 . 1 1 4 4 CYS CB C 13 43.859 0.051 . . . . . . . 4 CYS CB . 27240 1 8 . 1 1 4 4 CYS N N 15 113.793 0.035 . . . . . . . 4 CYS N . 27240 1 9 . 1 1 5 5 TYR H H 1 8.527 0.004 . . . . . . . 5 TYR H . 27240 1 10 . 1 1 5 5 TYR HA H 1 5.402 0.002 . . . . . . . 5 TYR HA . 27240 1 11 . 1 1 5 5 TYR HB2 H 1 3.181 0.002 . . . . . . . 5 TYR HB2 . 27240 1 12 . 1 1 5 5 TYR HB3 H 1 2.443 0.002 . . . . . . . 5 TYR HB3 . 27240 1 13 . 1 1 5 5 TYR HD1 H 1 6.533 0.004 . . . . . . . 5 TYR HD1 . 27240 1 14 . 1 1 5 5 TYR HD2 H 1 6.533 0.004 . . . . . . . 5 TYR HD2 . 27240 1 15 . 1 1 5 5 TYR HE1 H 1 7.053 0.004 . . . . . . . 5 TYR HE1 . 27240 1 16 . 1 1 5 5 TYR HE2 H 1 7.053 0.004 . . . . . . . 5 TYR HE2 . 27240 1 17 . 1 1 5 5 TYR C C 13 172.986 0.000 . . . . . . . 5 TYR C . 27240 1 18 . 1 1 5 5 TYR CA C 13 55.135 0.030 . . . . . . . 5 TYR CA . 27240 1 19 . 1 1 5 5 TYR CB C 13 41.657 0.041 . . . . . . . 5 TYR CB . 27240 1 20 . 1 1 5 5 TYR CD1 C 13 132.987 0.047 . . . . . . . 5 TYR CD1 . 27240 1 21 . 1 1 5 5 TYR CD2 C 13 132.987 0.047 . . . . . . . 5 TYR CD2 . 27240 1 22 . 1 1 5 5 TYR CE1 C 13 119.034 0.039 . . . . . . . 5 TYR CE1 . 27240 1 23 . 1 1 5 5 TYR CE2 C 13 119.034 0.039 . . . . . . . 5 TYR CE2 . 27240 1 24 . 1 1 5 5 TYR N N 15 117.054 0.038 . . . . . . . 5 TYR N . 27240 1 25 . 1 1 6 6 ASN H H 1 9.892 0.002 . . . . . . . 6 ASN H . 27240 1 26 . 1 1 6 6 ASN HA H 1 4.941 0.002 . . . . . . . 6 ASN HA . 27240 1 27 . 1 1 6 6 ASN HB2 H 1 2.812 0.003 . . . . . . . 6 ASN HB2 . 27240 1 28 . 1 1 6 6 ASN HB3 H 1 2.742 0.001 . . . . . . . 6 ASN HB3 . 27240 1 29 . 1 1 6 6 ASN HD21 H 1 7.945 0.005 . . . . . . . 6 ASN HD21 . 27240 1 30 . 1 1 6 6 ASN HD22 H 1 6.906 0.005 . . . . . . . 6 ASN HD22 . 27240 1 31 . 1 1 6 6 ASN CA C 13 52.105 0.012 . . . . . . . 6 ASN CA . 27240 1 32 . 1 1 6 6 ASN CB C 13 41.968 0.087 . . . . . . . 6 ASN CB . 27240 1 33 . 1 1 6 6 ASN N N 15 124.413 0.045 . . . . . . . 6 ASN N . 27240 1 34 . 1 1 6 6 ASN ND2 N 15 115.294 0.267 . . . . . . . 6 ASN ND2 . 27240 1 35 . 1 1 7 7 SER HA H 1 4.128 0.002 . . . . . . . 7 SER HA . 27240 1 36 . 1 1 7 7 SER HB2 H 1 4.336 0.002 . . . . . . . 7 SER HB2 . 27240 1 37 . 1 1 7 7 SER HB3 H 1 4.062 0.003 . . . . . . . 7 SER HB3 . 27240 1 38 . 1 1 7 7 SER C C 13 174.944 0.000 . . . . . . . 7 SER C . 27240 1 39 . 1 1 7 7 SER CA C 13 58.824 0.080 . . . . . . . 7 SER CA . 27240 1 40 . 1 1 7 7 SER CB C 13 61.387 0.152 . . . . . . . 7 SER CB . 27240 1 41 . 1 1 8 8 THR H H 1 8.219 0.005 . . . . . . . 8 THR H . 27240 1 42 . 1 1 8 8 THR HA H 1 4.880 0.001 . . . . . . . 8 THR HA . 27240 1 43 . 1 1 8 8 THR HB H 1 4.454 0.002 . . . . . . . 8 THR HB . 27240 1 44 . 1 1 8 8 THR HG21 H 1 1.325 0.001 . . . . . . . 8 THR MG . 27240 1 45 . 1 1 8 8 THR HG22 H 1 1.325 0.001 . . . . . . . 8 THR MG . 27240 1 46 . 1 1 8 8 THR HG23 H 1 1.325 0.001 . . . . . . . 8 THR MG . 27240 1 47 . 1 1 8 8 THR C C 13 176.777 0.000 . . . . . . . 8 THR C . 27240 1 48 . 1 1 8 8 THR CA C 13 60.944 0.058 . . . . . . . 8 THR CA . 27240 1 49 . 1 1 8 8 THR CB C 13 68.685 0.073 . . . . . . . 8 THR CB . 27240 1 50 . 1 1 8 8 THR CG2 C 13 22.292 0.120 . . . . . . . 8 THR CG2 . 27240 1 51 . 1 1 8 8 THR N N 15 112.196 0.055 . . . . . . . 8 THR N . 27240 1 52 . 1 1 9 9 GLY H H 1 9.400 0.004 . . . . . . . 9 GLY H . 27240 1 53 . 1 1 9 9 GLY HA2 H 1 4.227 0.001 . . . . . . . 9 GLY HA2 . 27240 1 54 . 1 1 9 9 GLY HA3 H 1 3.709 0.002 . . . . . . . 9 GLY HA3 . 27240 1 55 . 1 1 9 9 GLY C C 13 175.644 0.000 . . . . . . . 9 GLY C . 27240 1 56 . 1 1 9 9 GLY CA C 13 47.305 0.049 . . . . . . . 9 GLY CA . 27240 1 57 . 1 1 9 9 GLY N N 15 109.389 0.047 . . . . . . . 9 GLY N . 27240 1 58 . 1 1 10 10 VAL H H 1 8.215 0.004 . . . . . . . 10 VAL H . 27240 1 59 . 1 1 10 10 VAL HA H 1 3.892 0.001 . . . . . . . 10 VAL HA . 27240 1 60 . 1 1 10 10 VAL HB H 1 2.137 0.002 . . . . . . . 10 VAL HB . 27240 1 61 . 1 1 10 10 VAL HG11 H 1 1.127 0.001 . . . . . . . 10 VAL MG1 . 27240 1 62 . 1 1 10 10 VAL HG12 H 1 1.127 0.001 . . . . . . . 10 VAL MG1 . 27240 1 63 . 1 1 10 10 VAL HG13 H 1 1.127 0.001 . . . . . . . 10 VAL MG1 . 27240 1 64 . 1 1 10 10 VAL HG21 H 1 1.083 0.003 . . . . . . . 10 VAL MG2 . 27240 1 65 . 1 1 10 10 VAL HG22 H 1 1.083 0.003 . . . . . . . 10 VAL MG2 . 27240 1 66 . 1 1 10 10 VAL HG23 H 1 1.083 0.003 . . . . . . . 10 VAL MG2 . 27240 1 67 . 1 1 10 10 VAL C C 13 177.069 0.000 . . . . . . . 10 VAL C . 27240 1 68 . 1 1 10 10 VAL CA C 13 65.421 0.043 . . . . . . . 10 VAL CA . 27240 1 69 . 1 1 10 10 VAL CB C 13 31.757 0.076 . . . . . . . 10 VAL CB . 27240 1 70 . 1 1 10 10 VAL CG1 C 13 21.641 0.051 . . . . . . . 10 VAL CG1 . 27240 1 71 . 1 1 10 10 VAL CG2 C 13 20.994 0.046 . . . . . . . 10 VAL CG2 . 27240 1 72 . 1 1 10 10 VAL N N 15 120.753 0.045 . . . . . . . 10 VAL N . 27240 1 73 . 1 1 11 11 ASP H H 1 8.694 0.004 . . . . . . . 11 ASP H . 27240 1 74 . 1 1 11 11 ASP HA H 1 4.569 0.002 . . . . . . . 11 ASP HA . 27240 1 75 . 1 1 11 11 ASP HB2 H 1 2.837 0.002 . . . . . . . 11 ASP HB2 . 27240 1 76 . 1 1 11 11 ASP HB3 H 1 2.774 0.002 . . . . . . . 11 ASP HB3 . 27240 1 77 . 1 1 11 11 ASP C C 13 175.393 0.000 . . . . . . . 11 ASP C . 27240 1 78 . 1 1 11 11 ASP CA C 13 53.702 0.062 . . . . . . . 11 ASP CA . 27240 1 79 . 1 1 11 11 ASP CB C 13 40.497 0.080 . . . . . . . 11 ASP CB . 27240 1 80 . 1 1 11 11 ASP N N 15 116.849 0.049 . . . . . . . 11 ASP N . 27240 1 81 . 1 1 12 12 TYR H H 1 7.418 0.004 . . . . . . . 12 TYR H . 27240 1 82 . 1 1 12 12 TYR HA H 1 4.446 0.002 . . . . . . . 12 TYR HA . 27240 1 83 . 1 1 12 12 TYR HB2 H 1 3.168 0.003 . . . . . . . 12 TYR HB2 . 27240 1 84 . 1 1 12 12 TYR HB3 H 1 3.107 0.001 . . . . . . . 12 TYR HB3 . 27240 1 85 . 1 1 12 12 TYR CA C 13 60.075 0.013 . . . . . . . 12 TYR CA . 27240 1 86 . 1 1 12 12 TYR CB C 13 38.642 0.066 . . . . . . . 12 TYR CB . 27240 1 87 . 1 1 12 12 TYR N N 15 121.775 0.058 . . . . . . . 12 TYR N . 27240 1 88 . 1 1 13 13 ARG H H 1 8.630 0.006 . . . . . . . 13 ARG H . 27240 1 89 . 1 1 13 13 ARG HA H 1 4.289 0.004 . . . . . . . 13 ARG HA . 27240 1 90 . 1 1 13 13 ARG HB2 H 1 1.948 0.001 . . . . . . . 13 ARG HB2 . 27240 1 91 . 1 1 13 13 ARG HB3 H 1 1.401 0.003 . . . . . . . 13 ARG HB3 . 27240 1 92 . 1 1 13 13 ARG HG2 H 1 1.546 0.002 . . . . . . . 13 ARG HG2 . 27240 1 93 . 1 1 13 13 ARG HG3 H 1 1.546 0.002 . . . . . . . 13 ARG HG3 . 27240 1 94 . 1 1 13 13 ARG HD2 H 1 3.177 0.006 . . . . . . . 13 ARG HD2 . 27240 1 95 . 1 1 13 13 ARG HD3 H 1 3.070 0.005 . . . . . . . 13 ARG HD3 . 27240 1 96 . 1 1 13 13 ARG CA C 13 52.720 0.047 . . . . . . . 13 ARG CA . 27240 1 97 . 1 1 13 13 ARG CB C 13 29.757 0.084 . . . . . . . 13 ARG CB . 27240 1 98 . 1 1 13 13 ARG CG C 13 25.854 0.083 . . . . . . . 13 ARG CG . 27240 1 99 . 1 1 13 13 ARG CD C 13 42.495 0.044 . . . . . . . 13 ARG CD . 27240 1 100 . 1 1 13 13 ARG N N 15 128.837 0.046 . . . . . . . 13 ARG N . 27240 1 101 . 1 1 14 14 GLY HA2 H 1 4.160 0.001 . . . . . . . 14 GLY HA2 . 27240 1 102 . 1 1 14 14 GLY HA3 H 1 3.639 0.002 . . . . . . . 14 GLY HA3 . 27240 1 103 . 1 1 14 14 GLY C C 13 173.955 0.000 . . . . . . . 14 GLY C . 27240 1 104 . 1 1 14 14 GLY CA C 13 45.009 0.084 . . . . . . . 14 GLY CA . 27240 1 105 . 1 1 15 15 THR H H 1 8.152 0.003 . . . . . . . 15 THR H . 27240 1 106 . 1 1 15 15 THR HA H 1 3.294 0.002 . . . . . . . 15 THR HA . 27240 1 107 . 1 1 15 15 THR HB H 1 4.207 0.002 . . . . . . . 15 THR HB . 27240 1 108 . 1 1 15 15 THR HG21 H 1 0.542 0.001 . . . . . . . 15 THR MG . 27240 1 109 . 1 1 15 15 THR HG22 H 1 0.542 0.001 . . . . . . . 15 THR MG . 27240 1 110 . 1 1 15 15 THR HG23 H 1 0.542 0.001 . . . . . . . 15 THR MG . 27240 1 111 . 1 1 15 15 THR C C 13 174.051 0.000 . . . . . . . 15 THR C . 27240 1 112 . 1 1 15 15 THR CA C 13 60.133 0.054 . . . . . . . 15 THR CA . 27240 1 113 . 1 1 15 15 THR CB C 13 67.991 0.068 . . . . . . . 15 THR CB . 27240 1 114 . 1 1 15 15 THR CG2 C 13 20.469 0.083 . . . . . . . 15 THR CG2 . 27240 1 115 . 1 1 15 15 THR N N 15 105.603 0.071 . . . . . . . 15 THR N . 27240 1 116 . 1 1 16 16 VAL H H 1 7.152 0.005 . . . . . . . 16 VAL H . 27240 1 117 . 1 1 16 16 VAL HA H 1 3.970 0.002 . . . . . . . 16 VAL HA . 27240 1 118 . 1 1 16 16 VAL HB H 1 2.025 0.002 . . . . . . . 16 VAL HB . 27240 1 119 . 1 1 16 16 VAL HG11 H 1 1.280 0.001 . . . . . . . 16 VAL MG1 . 27240 1 120 . 1 1 16 16 VAL HG12 H 1 1.280 0.001 . . . . . . . 16 VAL MG1 . 27240 1 121 . 1 1 16 16 VAL HG13 H 1 1.280 0.001 . . . . . . . 16 VAL MG1 . 27240 1 122 . 1 1 16 16 VAL HG21 H 1 1.121 0.001 . . . . . . . 16 VAL MG2 . 27240 1 123 . 1 1 16 16 VAL HG22 H 1 1.121 0.001 . . . . . . . 16 VAL MG2 . 27240 1 124 . 1 1 16 16 VAL HG23 H 1 1.121 0.001 . . . . . . . 16 VAL MG2 . 27240 1 125 . 1 1 16 16 VAL C C 13 176.186 0.000 . . . . . . . 16 VAL C . 27240 1 126 . 1 1 16 16 VAL CA C 13 65.201 0.055 . . . . . . . 16 VAL CA . 27240 1 127 . 1 1 16 16 VAL CB C 13 31.785 0.082 . . . . . . . 16 VAL CB . 27240 1 128 . 1 1 16 16 VAL CG1 C 13 22.933 0.078 . . . . . . . 16 VAL CG1 . 27240 1 129 . 1 1 16 16 VAL CG2 C 13 23.707 0.073 . . . . . . . 16 VAL CG2 . 27240 1 130 . 1 1 16 16 VAL N N 15 123.800 0.052 . . . . . . . 16 VAL N . 27240 1 131 . 1 1 17 17 SER H H 1 8.900 0.005 . . . . . . . 17 SER H . 27240 1 132 . 1 1 17 17 SER HA H 1 5.210 0.001 . . . . . . . 17 SER HA . 27240 1 133 . 1 1 17 17 SER HB2 H 1 4.185 0.005 . . . . . . . 17 SER HB2 . 27240 1 134 . 1 1 17 17 SER HB3 H 1 3.732 0.003 . . . . . . . 17 SER HB3 . 27240 1 135 . 1 1 17 17 SER C C 13 172.789 0.000 . . . . . . . 17 SER C . 27240 1 136 . 1 1 17 17 SER CA C 13 57.646 0.055 . . . . . . . 17 SER CA . 27240 1 137 . 1 1 17 17 SER CB C 13 65.665 0.068 . . . . . . . 17 SER CB . 27240 1 138 . 1 1 17 17 SER N N 15 121.640 0.056 . . . . . . . 17 SER N . 27240 1 139 . 1 1 18 18 VAL H H 1 7.204 0.005 . . . . . . . 18 VAL H . 27240 1 140 . 1 1 18 18 VAL HA H 1 5.096 0.001 . . . . . . . 18 VAL HA . 27240 1 141 . 1 1 18 18 VAL HB H 1 1.964 0.000 . . . . . . . 18 VAL HB . 27240 1 142 . 1 1 18 18 VAL HG11 H 1 0.972 0.001 . . . . . . . 18 VAL MG1 . 27240 1 143 . 1 1 18 18 VAL HG12 H 1 0.972 0.001 . . . . . . . 18 VAL MG1 . 27240 1 144 . 1 1 18 18 VAL HG13 H 1 0.972 0.001 . . . . . . . 18 VAL MG1 . 27240 1 145 . 1 1 18 18 VAL HG21 H 1 0.951 0.002 . . . . . . . 18 VAL MG2 . 27240 1 146 . 1 1 18 18 VAL HG22 H 1 0.951 0.002 . . . . . . . 18 VAL MG2 . 27240 1 147 . 1 1 18 18 VAL HG23 H 1 0.951 0.002 . . . . . . . 18 VAL MG2 . 27240 1 148 . 1 1 18 18 VAL C C 13 175.116 0.000 . . . . . . . 18 VAL C . 27240 1 149 . 1 1 18 18 VAL CA C 13 59.234 0.033 . . . . . . . 18 VAL CA . 27240 1 150 . 1 1 18 18 VAL CB C 13 35.658 0.060 . . . . . . . 18 VAL CB . 27240 1 151 . 1 1 18 18 VAL CG1 C 13 20.727 0.035 . . . . . . . 18 VAL CG1 . 27240 1 152 . 1 1 18 18 VAL CG2 C 13 20.728 0.037 . . . . . . . 18 VAL CG2 . 27240 1 153 . 1 1 18 18 VAL N N 15 118.649 0.051 . . . . . . . 18 VAL N . 27240 1 154 . 1 1 19 19 THR H H 1 8.840 0.005 . . . . . . . 19 THR H . 27240 1 155 . 1 1 19 19 THR HA H 1 4.676 0.002 . . . . . . . 19 THR HA . 27240 1 156 . 1 1 19 19 THR HB H 1 4.561 0.002 . . . . . . . 19 THR HB . 27240 1 157 . 1 1 19 19 THR HG21 H 1 0.991 0.003 . . . . . . . 19 THR MG . 27240 1 158 . 1 1 19 19 THR HG22 H 1 0.991 0.003 . . . . . . . 19 THR MG . 27240 1 159 . 1 1 19 19 THR HG23 H 1 0.991 0.003 . . . . . . . 19 THR MG . 27240 1 160 . 1 1 19 19 THR C C 13 177.693 0.000 . . . . . . . 19 THR C . 27240 1 161 . 1 1 19 19 THR CA C 13 61.245 0.064 . . . . . . . 19 THR CA . 27240 1 162 . 1 1 19 19 THR CB C 13 70.418 0.053 . . . . . . . 19 THR CB . 27240 1 163 . 1 1 19 19 THR CG2 C 13 23.291 0.084 . . . . . . . 19 THR CG2 . 27240 1 164 . 1 1 19 19 THR N N 15 114.606 0.040 . . . . . . . 19 THR N . 27240 1 165 . 1 1 20 20 LYS H H 1 9.335 0.003 . . . . . . . 20 LYS H . 27240 1 166 . 1 1 20 20 LYS HA H 1 3.870 0.001 . . . . . . . 20 LYS HA . 27240 1 167 . 1 1 20 20 LYS HB2 H 1 1.754 0.002 . . . . . . . 20 LYS HB2 . 27240 1 168 . 1 1 20 20 LYS HB3 H 1 1.754 0.002 . . . . . . . 20 LYS HB3 . 27240 1 169 . 1 1 20 20 LYS HG2 H 1 1.324 0.003 . . . . . . . 20 LYS HG2 . 27240 1 170 . 1 1 20 20 LYS HG3 H 1 1.213 0.004 . . . . . . . 20 LYS HG3 . 27240 1 171 . 1 1 20 20 LYS HD2 H 1 1.622 0.001 . . . . . . . 20 LYS HD2 . 27240 1 172 . 1 1 20 20 LYS HD3 H 1 1.622 0.001 . . . . . . . 20 LYS HD3 . 27240 1 173 . 1 1 20 20 LYS HE2 H 1 2.972 0.001 . . . . . . . 20 LYS HE2 . 27240 1 174 . 1 1 20 20 LYS HE3 H 1 2.972 0.001 . . . . . . . 20 LYS HE3 . 27240 1 175 . 1 1 20 20 LYS C C 13 177.416 0.000 . . . . . . . 20 LYS C . 27240 1 176 . 1 1 20 20 LYS CA C 13 60.128 0.025 . . . . . . . 20 LYS CA . 27240 1 177 . 1 1 20 20 LYS CB C 13 32.516 0.034 . . . . . . . 20 LYS CB . 27240 1 178 . 1 1 20 20 LYS CG C 13 25.908 0.048 . . . . . . . 20 LYS CG . 27240 1 179 . 1 1 20 20 LYS CD C 13 29.604 0.064 . . . . . . . 20 LYS CD . 27240 1 180 . 1 1 20 20 LYS CE C 13 42.045 0.049 . . . . . . . 20 LYS CE . 27240 1 181 . 1 1 20 20 LYS N N 15 122.260 0.046 . . . . . . . 20 LYS N . 27240 1 182 . 1 1 21 21 SER H H 1 8.026 0.008 . . . . . . . 21 SER H . 27240 1 183 . 1 1 21 21 SER HA H 1 4.383 0.002 . . . . . . . 21 SER HA . 27240 1 184 . 1 1 21 21 SER HB2 H 1 3.812 0.003 . . . . . . . 21 SER HB2 . 27240 1 185 . 1 1 21 21 SER HB3 H 1 3.786 0.002 . . . . . . . 21 SER HB3 . 27240 1 186 . 1 1 21 21 SER C C 13 174.575 0.000 . . . . . . . 21 SER C . 27240 1 187 . 1 1 21 21 SER CA C 13 58.452 0.058 . . . . . . . 21 SER CA . 27240 1 188 . 1 1 21 21 SER CB C 13 63.120 0.074 . . . . . . . 21 SER CB . 27240 1 189 . 1 1 21 21 SER N N 15 110.411 0.033 . . . . . . . 21 SER N . 27240 1 190 . 1 1 22 22 GLY H H 1 8.032 0.004 . . . . . . . 22 GLY H . 27240 1 191 . 1 1 22 22 GLY HA2 H 1 4.132 0.001 . . . . . . . 22 GLY HA2 . 27240 1 192 . 1 1 22 22 GLY HA3 H 1 3.560 0.003 . . . . . . . 22 GLY HA3 . 27240 1 193 . 1 1 22 22 GLY C C 13 174.194 0.000 . . . . . . . 22 GLY C . 27240 1 194 . 1 1 22 22 GLY CA C 13 45.431 0.074 . . . . . . . 22 GLY CA . 27240 1 195 . 1 1 22 22 GLY N N 15 110.967 0.030 . . . . . . . 22 GLY N . 27240 1 196 . 1 1 23 23 ARG H H 1 7.142 0.005 . . . . . . . 23 ARG H . 27240 1 197 . 1 1 23 23 ARG HA H 1 4.386 0.003 . . . . . . . 23 ARG HA . 27240 1 198 . 1 1 23 23 ARG HB2 H 1 1.751 0.005 . . . . . . . 23 ARG HB2 . 27240 1 199 . 1 1 23 23 ARG HB3 H 1 1.512 0.010 . . . . . . . 23 ARG HB3 . 27240 1 200 . 1 1 23 23 ARG HG2 H 1 1.467 0.003 . . . . . . . 23 ARG HG2 . 27240 1 201 . 1 1 23 23 ARG HG3 H 1 1.467 0.003 . . . . . . . 23 ARG HG3 . 27240 1 202 . 1 1 23 23 ARG HD2 H 1 3.035 0.002 . . . . . . . 23 ARG HD2 . 27240 1 203 . 1 1 23 23 ARG HD3 H 1 2.366 0.001 . . . . . . . 23 ARG HD3 . 27240 1 204 . 1 1 23 23 ARG HE H 1 8.472 0.001 . . . . . . . 23 ARG HE . 27240 1 205 . 1 1 23 23 ARG C C 13 174.782 0.000 . . . . . . . 23 ARG C . 27240 1 206 . 1 1 23 23 ARG CA C 13 55.047 0.043 . . . . . . . 23 ARG CA . 27240 1 207 . 1 1 23 23 ARG CB C 13 31.337 0.073 . . . . . . . 23 ARG CB . 27240 1 208 . 1 1 23 23 ARG CG C 13 28.857 0.088 . . . . . . . 23 ARG CG . 27240 1 209 . 1 1 23 23 ARG CD C 13 42.831 0.044 . . . . . . . 23 ARG CD . 27240 1 210 . 1 1 23 23 ARG N N 15 119.285 0.047 . . . . . . . 23 ARG N . 27240 1 211 . 1 1 23 23 ARG NE N 15 116.680 0.041 . . . . . . . 23 ARG NE . 27240 1 212 . 1 1 24 24 GLN H H 1 8.789 0.005 . . . . . . . 24 GLN H . 27240 1 213 . 1 1 24 24 GLN HA H 1 4.630 0.005 . . . . . . . 24 GLN HA . 27240 1 214 . 1 1 24 24 GLN HB2 H 1 2.181 0.004 . . . . . . . 24 GLN HB2 . 27240 1 215 . 1 1 24 24 GLN HB3 H 1 2.018 0.003 . . . . . . . 24 GLN HB3 . 27240 1 216 . 1 1 24 24 GLN HG2 H 1 2.546 0.002 . . . . . . . 24 GLN HG2 . 27240 1 217 . 1 1 24 24 GLN HG3 H 1 2.546 0.001 . . . . . . . 24 GLN HG3 . 27240 1 218 . 1 1 24 24 GLN HE21 H 1 7.574 0.001 . . . . . . . 24 GLN HE21 . 27240 1 219 . 1 1 24 24 GLN HE22 H 1 6.823 0.002 . . . . . . . 24 GLN HE22 . 27240 1 220 . 1 1 24 24 GLN C C 13 176.149 0.000 . . . . . . . 24 GLN C . 27240 1 221 . 1 1 24 24 GLN CA C 13 55.211 0.038 . . . . . . . 24 GLN CA . 27240 1 222 . 1 1 24 24 GLN CB C 13 30.766 0.062 . . . . . . . 24 GLN CB . 27240 1 223 . 1 1 24 24 GLN CG C 13 34.063 0.042 . . . . . . . 24 GLN CG . 27240 1 224 . 1 1 24 24 GLN N N 15 120.719 0.056 . . . . . . . 24 GLN N . 27240 1 225 . 1 1 24 24 GLN NE2 N 15 112.156 0.186 . . . . . . . 24 GLN NE2 . 27240 1 226 . 1 1 25 25 CYS H H 1 7.941 0.004 . . . . . . . 25 CYS H . 27240 1 227 . 1 1 25 25 CYS HA H 1 4.842 0.007 . . . . . . . 25 CYS HA . 27240 1 228 . 1 1 25 25 CYS HB2 H 1 2.910 0.002 . . . . . . . 25 CYS HB2 . 27240 1 229 . 1 1 25 25 CYS HB3 H 1 2.597 0.007 . . . . . . . 25 CYS HB3 . 27240 1 230 . 1 1 25 25 CYS C C 13 174.853 0.000 . . . . . . . 25 CYS C . 27240 1 231 . 1 1 25 25 CYS CA C 13 54.091 0.070 . . . . . . . 25 CYS CA . 27240 1 232 . 1 1 25 25 CYS CB C 13 37.819 0.057 . . . . . . . 25 CYS CB . 27240 1 233 . 1 1 25 25 CYS N N 15 120.140 0.046 . . . . . . . 25 CYS N . 27240 1 234 . 1 1 26 26 GLN H H 1 9.211 0.003 . . . . . . . 26 GLN H . 27240 1 235 . 1 1 26 26 GLN HA H 1 4.287 0.001 . . . . . . . 26 GLN HA . 27240 1 236 . 1 1 26 26 GLN HB2 H 1 1.756 0.002 . . . . . . . 26 GLN HB2 . 27240 1 237 . 1 1 26 26 GLN HB3 H 1 1.295 0.003 . . . . . . . 26 GLN HB3 . 27240 1 238 . 1 1 26 26 GLN HG2 H 1 2.315 0.001 . . . . . . . 26 GLN HG2 . 27240 1 239 . 1 1 26 26 GLN HG3 H 1 2.218 0.001 . . . . . . . 26 GLN HG3 . 27240 1 240 . 1 1 26 26 GLN HE21 H 1 7.375 0.001 . . . . . . . 26 GLN HE21 . 27240 1 241 . 1 1 26 26 GLN HE22 H 1 6.017 0.003 . . . . . . . 26 GLN HE22 . 27240 1 242 . 1 1 26 26 GLN CA C 13 52.569 0.052 . . . . . . . 26 GLN CA . 27240 1 243 . 1 1 26 26 GLN CB C 13 31.192 0.075 . . . . . . . 26 GLN CB . 27240 1 244 . 1 1 26 26 GLN CG C 13 32.312 0.080 . . . . . . . 26 GLN CG . 27240 1 245 . 1 1 26 26 GLN N N 15 125.284 0.053 . . . . . . . 26 GLN N . 27240 1 246 . 1 1 26 26 GLN NE2 N 15 108.699 0.245 . . . . . . . 26 GLN NE2 . 27240 1 247 . 1 1 27 27 PRO HA H 1 4.265 0.002 . . . . . . . 27 PRO HA . 27240 1 248 . 1 1 27 27 PRO HB2 H 1 2.175 0.003 . . . . . . . 27 PRO HB2 . 27240 1 249 . 1 1 27 27 PRO HB3 H 1 1.849 0.003 . . . . . . . 27 PRO HB3 . 27240 1 250 . 1 1 27 27 PRO HG2 H 1 2.186 0.002 . . . . . . . 27 PRO HG2 . 27240 1 251 . 1 1 27 27 PRO HG3 H 1 1.981 0.002 . . . . . . . 27 PRO HG3 . 27240 1 252 . 1 1 27 27 PRO HD2 H 1 3.982 0.003 . . . . . . . 27 PRO HD2 . 27240 1 253 . 1 1 27 27 PRO HD3 H 1 3.603 0.005 . . . . . . . 27 PRO HD3 . 27240 1 254 . 1 1 27 27 PRO C C 13 179.210 0.000 . . . . . . . 27 PRO C . 27240 1 255 . 1 1 27 27 PRO CA C 13 63.315 0.031 . . . . . . . 27 PRO CA . 27240 1 256 . 1 1 27 27 PRO CB C 13 31.827 0.075 . . . . . . . 27 PRO CB . 27240 1 257 . 1 1 27 27 PRO CG C 13 28.226 0.083 . . . . . . . 27 PRO CG . 27240 1 258 . 1 1 27 27 PRO CD C 13 51.152 0.039 . . . . . . . 27 PRO CD . 27240 1 259 . 1 1 28 28 TRP H H 1 7.572 0.004 . . . . . . . 28 TRP H . 27240 1 260 . 1 1 28 28 TRP HA H 1 4.214 0.002 . . . . . . . 28 TRP HA . 27240 1 261 . 1 1 28 28 TRP HB2 H 1 3.523 0.002 . . . . . . . 28 TRP HB2 . 27240 1 262 . 1 1 28 28 TRP HB3 H 1 3.009 0.004 . . . . . . . 28 TRP HB3 . 27240 1 263 . 1 1 28 28 TRP HD1 H 1 7.224 0.002 . . . . . . . 28 TRP HD1 . 27240 1 264 . 1 1 28 28 TRP HE1 H 1 11.376 0.000 . . . . . . . 28 TRP HE1 . 27240 1 265 . 1 1 28 28 TRP HE3 H 1 7.432 0.000 . . . . . . . 28 TRP HE3 . 27240 1 266 . 1 1 28 28 TRP HZ2 H 1 7.336 0.004 . . . . . . . 28 TRP HZ2 . 27240 1 267 . 1 1 28 28 TRP C C 13 177.373 0.000 . . . . . . . 28 TRP C . 27240 1 268 . 1 1 28 28 TRP CA C 13 59.713 0.052 . . . . . . . 28 TRP CA . 27240 1 269 . 1 1 28 28 TRP CB C 13 29.210 0.032 . . . . . . . 28 TRP CB . 27240 1 270 . 1 1 28 28 TRP CD1 C 13 128.330 0.090 . . . . . . . 28 TRP CD1 . 27240 1 271 . 1 1 28 28 TRP CE3 C 13 119.707 0.073 . . . . . . . 28 TRP CE3 . 27240 1 272 . 1 1 28 28 TRP CZ2 C 13 115.237 0.067 . . . . . . . 28 TRP CZ2 . 27240 1 273 . 1 1 28 28 TRP N N 15 124.057 0.058 . . . . . . . 28 TRP N . 27240 1 274 . 1 1 28 28 TRP NE1 N 15 131.276 0.017 . . . . . . . 28 TRP NE1 . 27240 1 275 . 1 1 29 29 ASN H H 1 8.478 0.004 . . . . . . . 29 ASN H . 27240 1 276 . 1 1 29 29 ASN HA H 1 4.772 0.001 . . . . . . . 29 ASN HA . 27240 1 277 . 1 1 29 29 ASN HB2 H 1 3.163 0.001 . . . . . . . 29 ASN HB2 . 27240 1 278 . 1 1 29 29 ASN HB3 H 1 2.935 0.004 . . . . . . . 29 ASN HB3 . 27240 1 279 . 1 1 29 29 ASN HD21 H 1 7.653 0.003 . . . . . . . 29 ASN HD21 . 27240 1 280 . 1 1 29 29 ASN HD22 H 1 6.809 0.003 . . . . . . . 29 ASN HD22 . 27240 1 281 . 1 1 29 29 ASN C C 13 175.108 0.000 . . . . . . . 29 ASN C . 27240 1 282 . 1 1 29 29 ASN CA C 13 53.013 0.030 . . . . . . . 29 ASN CA . 27240 1 283 . 1 1 29 29 ASN CB C 13 37.487 0.048 . . . . . . . 29 ASN CB . 27240 1 284 . 1 1 29 29 ASN N N 15 113.474 0.043 . . . . . . . 29 ASN N . 27240 1 285 . 1 1 29 29 ASN ND2 N 15 110.120 0.217 . . . . . . . 29 ASN ND2 . 27240 1 286 . 1 1 30 30 SER H H 1 8.026 0.004 . . . . . . . 30 SER H . 27240 1 287 . 1 1 30 30 SER HA H 1 4.730 0.002 . . . . . . . 30 SER HA . 27240 1 288 . 1 1 30 30 SER HB2 H 1 4.068 0.005 . . . . . . . 30 SER HB2 . 27240 1 289 . 1 1 30 30 SER HB3 H 1 3.928 0.003 . . . . . . . 30 SER HB3 . 27240 1 290 . 1 1 30 30 SER C C 13 173.863 0.000 . . . . . . . 30 SER C . 27240 1 291 . 1 1 30 30 SER CA C 13 56.561 0.075 . . . . . . . 30 SER CA . 27240 1 292 . 1 1 30 30 SER CB C 13 65.156 0.042 . . . . . . . 30 SER CB . 27240 1 293 . 1 1 30 30 SER N N 15 115.320 0.045 . . . . . . . 30 SER N . 27240 1 294 . 1 1 31 31 GLN H H 1 8.383 0.004 . . . . . . . 31 GLN H . 27240 1 295 . 1 1 31 31 GLN HA H 1 4.448 0.002 . . . . . . . 31 GLN HA . 27240 1 296 . 1 1 31 31 GLN HB2 H 1 2.583 0.002 . . . . . . . 31 GLN HB2 . 27240 1 297 . 1 1 31 31 GLN HB3 H 1 1.475 0.002 . . . . . . . 31 GLN HB3 . 27240 1 298 . 1 1 31 31 GLN HG2 H 1 2.247 0.007 . . . . . . . 31 GLN HG2 . 27240 1 299 . 1 1 31 31 GLN HG3 H 1 2.090 0.006 . . . . . . . 31 GLN HG3 . 27240 1 300 . 1 1 31 31 GLN HE21 H 1 7.259 0.004 . . . . . . . 31 GLN HE21 . 27240 1 301 . 1 1 31 31 GLN HE22 H 1 5.596 0.005 . . . . . . . 31 GLN HE22 . 27240 1 302 . 1 1 31 31 GLN C C 13 173.060 0.000 . . . . . . . 31 GLN C . 27240 1 303 . 1 1 31 31 GLN CA C 13 53.708 0.047 . . . . . . . 31 GLN CA . 27240 1 304 . 1 1 31 31 GLN CB C 13 28.818 0.083 . . . . . . . 31 GLN CB . 27240 1 305 . 1 1 31 31 GLN CG C 13 32.873 0.065 . . . . . . . 31 GLN CG . 27240 1 306 . 1 1 31 31 GLN CD C 13 180.084 0.014 . . . . . . . 31 GLN CD . 27240 1 307 . 1 1 31 31 GLN N N 15 123.152 0.057 . . . . . . . 31 GLN N . 27240 1 308 . 1 1 31 31 GLN NE2 N 15 112.820 0.203 . . . . . . . 31 GLN NE2 . 27240 1 309 . 1 1 32 32 TYR H H 1 7.719 0.004 . . . . . . . 32 TYR H . 27240 1 310 . 1 1 32 32 TYR HA H 1 4.358 0.002 . . . . . . . 32 TYR HA . 27240 1 311 . 1 1 32 32 TYR HB2 H 1 2.723 0.001 . . . . . . . 32 TYR HB2 . 27240 1 312 . 1 1 32 32 TYR HB3 H 1 2.681 0.000 . . . . . . . 32 TYR HB3 . 27240 1 313 . 1 1 32 32 TYR HD1 H 1 7.043 0.001 . . . . . . . 32 TYR HD1 . 27240 1 314 . 1 1 32 32 TYR HD2 H 1 7.043 0.001 . . . . . . . 32 TYR HD2 . 27240 1 315 . 1 1 32 32 TYR HE1 H 1 6.831 0.001 . . . . . . . 32 TYR HE1 . 27240 1 316 . 1 1 32 32 TYR HE2 H 1 6.831 0.001 . . . . . . . 32 TYR HE2 . 27240 1 317 . 1 1 32 32 TYR CA C 13 55.140 0.037 . . . . . . . 32 TYR CA . 27240 1 318 . 1 1 32 32 TYR CB C 13 42.364 0.050 . . . . . . . 32 TYR CB . 27240 1 319 . 1 1 32 32 TYR CD1 C 13 133.212 0.052 . . . . . . . 32 TYR CD1 . 27240 1 320 . 1 1 32 32 TYR CD2 C 13 133.212 0.052 . . . . . . . 32 TYR CD2 . 27240 1 321 . 1 1 32 32 TYR CE1 C 13 118.588 0.025 . . . . . . . 32 TYR CE1 . 27240 1 322 . 1 1 32 32 TYR CE2 C 13 118.588 0.025 . . . . . . . 32 TYR CE2 . 27240 1 323 . 1 1 32 32 TYR N N 15 119.460 0.049 . . . . . . . 32 TYR N . 27240 1 324 . 1 1 33 33 PRO HA H 1 3.002 0.002 . . . . . . . 33 PRO HA . 27240 1 325 . 1 1 33 33 PRO HB2 H 1 1.444 0.001 . . . . . . . 33 PRO HB2 . 27240 1 326 . 1 1 33 33 PRO HB3 H 1 0.698 0.001 . . . . . . . 33 PRO HB3 . 27240 1 327 . 1 1 33 33 PRO HG2 H 1 1.288 0.003 . . . . . . . 33 PRO HG2 . 27240 1 328 . 1 1 33 33 PRO HG3 H 1 1.253 0.004 . . . . . . . 33 PRO HG3 . 27240 1 329 . 1 1 33 33 PRO HD2 H 1 3.784 0.002 . . . . . . . 33 PRO HD2 . 27240 1 330 . 1 1 33 33 PRO HD3 H 1 3.109 0.002 . . . . . . . 33 PRO HD3 . 27240 1 331 . 1 1 33 33 PRO C C 13 176.418 0.000 . . . . . . . 33 PRO C . 27240 1 332 . 1 1 33 33 PRO CA C 13 63.327 0.046 . . . . . . . 33 PRO CA . 27240 1 333 . 1 1 33 33 PRO CB C 13 33.711 0.028 . . . . . . . 33 PRO CB . 27240 1 334 . 1 1 33 33 PRO CG C 13 24.047 0.058 . . . . . . . 33 PRO CG . 27240 1 335 . 1 1 33 33 PRO CD C 13 50.023 0.029 . . . . . . . 33 PRO CD . 27240 1 336 . 1 1 34 34 HIS H H 1 8.378 0.004 . . . . . . . 34 HIS H . 27240 1 337 . 1 1 34 34 HIS HA H 1 4.819 0.004 . . . . . . . 34 HIS HA . 27240 1 338 . 1 1 34 34 HIS HB2 H 1 2.812 0.002 . . . . . . . 34 HIS HB2 . 27240 1 339 . 1 1 34 34 HIS HB3 H 1 2.560 0.008 . . . . . . . 34 HIS HB3 . 27240 1 340 . 1 1 34 34 HIS HD2 H 1 8.136 0.001 . . . . . . . 34 HIS HD2 . 27240 1 341 . 1 1 34 34 HIS HE1 H 1 7.530 0.003 . . . . . . . 34 HIS HE1 . 27240 1 342 . 1 1 34 34 HIS C C 13 174.651 0.000 . . . . . . . 34 HIS C . 27240 1 343 . 1 1 34 34 HIS CA C 13 55.763 0.046 . . . . . . . 34 HIS CA . 27240 1 344 . 1 1 34 34 HIS CB C 13 31.748 0.034 . . . . . . . 34 HIS CB . 27240 1 345 . 1 1 34 34 HIS CD2 C 13 124.372 0.040 . . . . . . . 34 HIS CD2 . 27240 1 346 . 1 1 34 34 HIS CE1 C 13 136.564 0.071 . . . . . . . 34 HIS CE1 . 27240 1 347 . 1 1 34 34 HIS N N 15 122.395 0.050 . . . . . . . 34 HIS N . 27240 1 348 . 1 1 35 35 THR H H 1 8.058 0.004 . . . . . . . 35 THR H . 27240 1 349 . 1 1 35 35 THR HA H 1 4.479 0.001 . . . . . . . 35 THR HA . 27240 1 350 . 1 1 35 35 THR HB H 1 4.237 0.002 . . . . . . . 35 THR HB . 27240 1 351 . 1 1 35 35 THR HG21 H 1 1.366 0.001 . . . . . . . 35 THR MG . 27240 1 352 . 1 1 35 35 THR HG22 H 1 1.366 0.001 . . . . . . . 35 THR MG . 27240 1 353 . 1 1 35 35 THR HG23 H 1 1.366 0.001 . . . . . . . 35 THR MG . 27240 1 354 . 1 1 35 35 THR C C 13 174.781 0.000 . . . . . . . 35 THR C . 27240 1 355 . 1 1 35 35 THR CA C 13 60.503 0.061 . . . . . . . 35 THR CA . 27240 1 356 . 1 1 35 35 THR CB C 13 70.275 0.076 . . . . . . . 35 THR CB . 27240 1 357 . 1 1 35 35 THR CG2 C 13 21.978 0.081 . . . . . . . 35 THR CG2 . 27240 1 358 . 1 1 35 35 THR N N 15 115.492 0.048 . . . . . . . 35 THR N . 27240 1 359 . 1 1 36 36 HIS H H 1 9.075 0.004 . . . . . . . 36 HIS H . 27240 1 360 . 1 1 36 36 HIS HA H 1 4.923 0.001 . . . . . . . 36 HIS HA . 27240 1 361 . 1 1 36 36 HIS HB2 H 1 3.360 0.002 . . . . . . . 36 HIS HB2 . 27240 1 362 . 1 1 36 36 HIS HB3 H 1 2.751 0.001 . . . . . . . 36 HIS HB3 . 27240 1 363 . 1 1 36 36 HIS HD2 H 1 6.637 0.002 . . . . . . . 36 HIS HD2 . 27240 1 364 . 1 1 36 36 HIS HE1 H 1 8.382 0.001 . . . . . . . 36 HIS HE1 . 27240 1 365 . 1 1 36 36 HIS C C 13 176.029 0.000 . . . . . . . 36 HIS C . 27240 1 366 . 1 1 36 36 HIS CA C 13 56.332 0.045 . . . . . . . 36 HIS CA . 27240 1 367 . 1 1 36 36 HIS CB C 13 34.420 0.045 . . . . . . . 36 HIS CB . 27240 1 368 . 1 1 36 36 HIS CD2 C 13 118.986 0.041 . . . . . . . 36 HIS CD2 . 27240 1 369 . 1 1 36 36 HIS CE1 C 13 139.369 0.020 . . . . . . . 36 HIS CE1 . 27240 1 370 . 1 1 36 36 HIS N N 15 119.728 0.054 . . . . . . . 36 HIS N . 27240 1 371 . 1 1 37 37 THR H H 1 8.541 0.005 . . . . . . . 37 THR H . 27240 1 372 . 1 1 37 37 THR HA H 1 4.550 0.002 . . . . . . . 37 THR HA . 27240 1 373 . 1 1 37 37 THR HB H 1 4.676 0.001 . . . . . . . 37 THR HB . 27240 1 374 . 1 1 37 37 THR HG21 H 1 1.131 0.001 . . . . . . . 37 THR MG . 27240 1 375 . 1 1 37 37 THR HG22 H 1 1.131 0.001 . . . . . . . 37 THR MG . 27240 1 376 . 1 1 37 37 THR HG23 H 1 1.131 0.001 . . . . . . . 37 THR MG . 27240 1 377 . 1 1 37 37 THR C C 13 175.943 0.000 . . . . . . . 37 THR C . 27240 1 378 . 1 1 37 37 THR CA C 13 60.619 0.058 . . . . . . . 37 THR CA . 27240 1 379 . 1 1 37 37 THR CB C 13 68.716 0.056 . . . . . . . 37 THR CB . 27240 1 380 . 1 1 37 37 THR CG2 C 13 21.270 0.078 . . . . . . . 37 THR CG2 . 27240 1 381 . 1 1 37 37 THR N N 15 109.082 0.052 . . . . . . . 37 THR N . 27240 1 382 . 1 1 38 38 PHE H H 1 11.754 0.003 . . . . . . . 38 PHE H . 27240 1 383 . 1 1 38 38 PHE HA H 1 4.747 0.006 . . . . . . . 38 PHE HA . 27240 1 384 . 1 1 38 38 PHE HB2 H 1 4.037 0.002 . . . . . . . 38 PHE HB2 . 27240 1 385 . 1 1 38 38 PHE HB3 H 1 2.842 0.002 . . . . . . . 38 PHE HB3 . 27240 1 386 . 1 1 38 38 PHE HD1 H 1 7.353 0.001 . . . . . . . 38 PHE HD1 . 27240 1 387 . 1 1 38 38 PHE HD2 H 1 7.353 0.001 . . . . . . . 38 PHE HD2 . 27240 1 388 . 1 1 38 38 PHE HE1 H 1 7.574 0.001 . . . . . . . 38 PHE HE1 . 27240 1 389 . 1 1 38 38 PHE HE2 H 1 7.574 0.001 . . . . . . . 38 PHE HE2 . 27240 1 390 . 1 1 38 38 PHE HZ H 1 7.486 0.005 . . . . . . . 38 PHE HZ . 27240 1 391 . 1 1 38 38 PHE C C 13 174.663 0.000 . . . . . . . 38 PHE C . 27240 1 392 . 1 1 38 38 PHE CA C 13 59.345 0.059 . . . . . . . 38 PHE CA . 27240 1 393 . 1 1 38 38 PHE CB C 13 37.508 0.054 . . . . . . . 38 PHE CB . 27240 1 394 . 1 1 38 38 PHE CD1 C 13 132.525 0.091 . . . . . . . 38 PHE CD1 . 27240 1 395 . 1 1 38 38 PHE CD2 C 13 132.525 0.091 . . . . . . . 38 PHE CD2 . 27240 1 396 . 1 1 38 38 PHE CE1 C 13 131.549 0.097 . . . . . . . 38 PHE CE1 . 27240 1 397 . 1 1 38 38 PHE CE2 C 13 131.549 0.097 . . . . . . . 38 PHE CE2 . 27240 1 398 . 1 1 38 38 PHE CZ C 13 129.857 0.098 . . . . . . . 38 PHE CZ . 27240 1 399 . 1 1 38 38 PHE N N 15 130.544 0.068 . . . . . . . 38 PHE N . 27240 1 400 . 1 1 39 39 THR H H 1 7.393 0.005 . . . . . . . 39 THR H . 27240 1 401 . 1 1 39 39 THR HA H 1 4.836 0.002 . . . . . . . 39 THR HA . 27240 1 402 . 1 1 39 39 THR HB H 1 4.633 0.002 . . . . . . . 39 THR HB . 27240 1 403 . 1 1 39 39 THR HG21 H 1 1.236 0.001 . . . . . . . 39 THR MG . 27240 1 404 . 1 1 39 39 THR HG22 H 1 1.236 0.001 . . . . . . . 39 THR MG . 27240 1 405 . 1 1 39 39 THR HG23 H 1 1.236 0.001 . . . . . . . 39 THR MG . 27240 1 406 . 1 1 39 39 THR CA C 13 59.210 0.049 . . . . . . . 39 THR CA . 27240 1 407 . 1 1 39 39 THR CB C 13 71.545 0.071 . . . . . . . 39 THR CB . 27240 1 408 . 1 1 39 39 THR CG2 C 13 21.738 0.075 . . . . . . . 39 THR CG2 . 27240 1 409 . 1 1 39 39 THR N N 15 110.190 0.048 . . . . . . . 39 THR N . 27240 1 410 . 1 1 40 40 ALA H H 1 8.818 0.002 . . . . . . . 40 ALA H . 27240 1 411 . 1 1 40 40 ALA HA H 1 4.325 0.001 . . . . . . . 40 ALA HA . 27240 1 412 . 1 1 40 40 ALA HB1 H 1 1.318 0.001 . . . . . . . 40 ALA MB . 27240 1 413 . 1 1 40 40 ALA HB2 H 1 1.318 0.001 . . . . . . . 40 ALA MB . 27240 1 414 . 1 1 40 40 ALA HB3 H 1 1.318 0.001 . . . . . . . 40 ALA MB . 27240 1 415 . 1 1 40 40 ALA C C 13 178.311 0.000 . . . . . . . 40 ALA C . 27240 1 416 . 1 1 40 40 ALA CA C 13 53.262 0.032 . . . . . . . 40 ALA CA . 27240 1 417 . 1 1 40 40 ALA CB C 13 17.966 0.084 . . . . . . . 40 ALA CB . 27240 1 418 . 1 1 40 40 ALA N N 15 124.055 0.015 . . . . . . . 40 ALA N . 27240 1 419 . 1 1 41 41 LEU H H 1 7.459 0.005 . . . . . . . 41 LEU H . 27240 1 420 . 1 1 41 41 LEU HA H 1 4.024 0.001 . . . . . . . 41 LEU HA . 27240 1 421 . 1 1 41 41 LEU HB2 H 1 1.601 0.001 . . . . . . . 41 LEU HB2 . 27240 1 422 . 1 1 41 41 LEU HB3 H 1 1.513 0.001 . . . . . . . 41 LEU HB3 . 27240 1 423 . 1 1 41 41 LEU HG H 1 1.600 0.001 . . . . . . . 41 LEU HG . 27240 1 424 . 1 1 41 41 LEU HD11 H 1 0.919 0.002 . . . . . . . 41 LEU MD1 . 27240 1 425 . 1 1 41 41 LEU HD12 H 1 0.919 0.002 . . . . . . . 41 LEU MD1 . 27240 1 426 . 1 1 41 41 LEU HD13 H 1 0.919 0.002 . . . . . . . 41 LEU MD1 . 27240 1 427 . 1 1 41 41 LEU HD21 H 1 0.866 0.001 . . . . . . . 41 LEU MD2 . 27240 1 428 . 1 1 41 41 LEU HD22 H 1 0.866 0.001 . . . . . . . 41 LEU MD2 . 27240 1 429 . 1 1 41 41 LEU HD23 H 1 0.866 0.001 . . . . . . . 41 LEU MD2 . 27240 1 430 . 1 1 41 41 LEU C C 13 178.323 0.000 . . . . . . . 41 LEU C . 27240 1 431 . 1 1 41 41 LEU CA C 13 57.177 0.048 . . . . . . . 41 LEU CA . 27240 1 432 . 1 1 41 41 LEU CB C 13 42.180 0.035 . . . . . . . 41 LEU CB . 27240 1 433 . 1 1 41 41 LEU CG C 13 27.183 0.045 . . . . . . . 41 LEU CG . 27240 1 434 . 1 1 41 41 LEU CD1 C 13 24.394 0.086 . . . . . . . 41 LEU CD1 . 27240 1 435 . 1 1 41 41 LEU CD2 C 13 24.239 0.107 . . . . . . . 41 LEU CD2 . 27240 1 436 . 1 1 41 41 LEU N N 15 115.923 0.044 . . . . . . . 41 LEU N . 27240 1 437 . 1 1 42 42 ARG H H 1 7.026 0.005 . . . . . . . 42 ARG H . 27240 1 438 . 1 1 42 42 ARG HA H 1 3.947 0.001 . . . . . . . 42 ARG HA . 27240 1 439 . 1 1 42 42 ARG HB2 H 1 1.415 0.005 . . . . . . . 42 ARG HB2 . 27240 1 440 . 1 1 42 42 ARG HB3 H 1 1.114 0.008 . . . . . . . 42 ARG HB3 . 27240 1 441 . 1 1 42 42 ARG HG2 H 1 1.269 0.002 . . . . . . . 42 ARG HG2 . 27240 1 442 . 1 1 42 42 ARG HG3 H 1 1.050 0.002 . . . . . . . 42 ARG HG3 . 27240 1 443 . 1 1 42 42 ARG HD2 H 1 3.153 0.001 . . . . . . . 42 ARG HD2 . 27240 1 444 . 1 1 42 42 ARG HD3 H 1 3.073 0.002 . . . . . . . 42 ARG HD3 . 27240 1 445 . 1 1 42 42 ARG C C 13 175.906 0.000 . . . . . . . 42 ARG C . 27240 1 446 . 1 1 42 42 ARG CA C 13 57.180 0.033 . . . . . . . 42 ARG CA . 27240 1 447 . 1 1 42 42 ARG CB C 13 32.190 0.064 . . . . . . . 42 ARG CB . 27240 1 448 . 1 1 42 42 ARG CG C 13 27.510 0.076 . . . . . . . 42 ARG CG . 27240 1 449 . 1 1 42 42 ARG CD C 13 43.436 0.035 . . . . . . . 42 ARG CD . 27240 1 450 . 1 1 42 42 ARG N N 15 115.913 0.036 . . . . . . . 42 ARG N . 27240 1 451 . 1 1 43 43 PHE H H 1 7.954 0.004 . . . . . . . 43 PHE H . 27240 1 452 . 1 1 43 43 PHE HA H 1 5.094 0.002 . . . . . . . 43 PHE HA . 27240 1 453 . 1 1 43 43 PHE HB2 H 1 2.916 0.001 . . . . . . . 43 PHE HB2 . 27240 1 454 . 1 1 43 43 PHE HB3 H 1 2.798 0.001 . . . . . . . 43 PHE HB3 . 27240 1 455 . 1 1 43 43 PHE HD1 H 1 7.538 0.001 . . . . . . . 43 PHE HD1 . 27240 1 456 . 1 1 43 43 PHE HD2 H 1 7.538 0.001 . . . . . . . 43 PHE HD2 . 27240 1 457 . 1 1 43 43 PHE HE1 H 1 7.323 0.003 . . . . . . . 43 PHE HE1 . 27240 1 458 . 1 1 43 43 PHE HE2 H 1 7.323 0.003 . . . . . . . 43 PHE HE2 . 27240 1 459 . 1 1 43 43 PHE HZ H 1 7.279 0.001 . . . . . . . 43 PHE HZ . 27240 1 460 . 1 1 43 43 PHE CA C 13 54.558 0.042 . . . . . . . 43 PHE CA . 27240 1 461 . 1 1 43 43 PHE CB C 13 39.160 0.084 . . . . . . . 43 PHE CB . 27240 1 462 . 1 1 43 43 PHE CD1 C 13 133.157 0.052 . . . . . . . 43 PHE CD1 . 27240 1 463 . 1 1 43 43 PHE CD2 C 13 133.157 0.052 . . . . . . . 43 PHE CD2 . 27240 1 464 . 1 1 43 43 PHE CE1 C 13 131.691 0.147 . . . . . . . 43 PHE CE1 . 27240 1 465 . 1 1 43 43 PHE CE2 C 13 131.691 0.147 . . . . . . . 43 PHE CE2 . 27240 1 466 . 1 1 43 43 PHE CZ C 13 129.171 0.062 . . . . . . . 43 PHE CZ . 27240 1 467 . 1 1 43 43 PHE N N 15 117.597 0.042 . . . . . . . 43 PHE N . 27240 1 468 . 1 1 44 44 PRO HA H 1 4.548 0.002 . . . . . . . 44 PRO HA . 27240 1 469 . 1 1 44 44 PRO HB2 H 1 2.467 0.003 . . . . . . . 44 PRO HB2 . 27240 1 470 . 1 1 44 44 PRO HB3 H 1 2.037 0.004 . . . . . . . 44 PRO HB3 . 27240 1 471 . 1 1 44 44 PRO HG2 H 1 2.109 0.001 . . . . . . . 44 PRO HG2 . 27240 1 472 . 1 1 44 44 PRO HG3 H 1 2.019 0.001 . . . . . . . 44 PRO HG3 . 27240 1 473 . 1 1 44 44 PRO HD2 H 1 3.903 0.002 . . . . . . . 44 PRO HD2 . 27240 1 474 . 1 1 44 44 PRO HD3 H 1 3.530 0.003 . . . . . . . 44 PRO HD3 . 27240 1 475 . 1 1 44 44 PRO C C 13 178.901 0.000 . . . . . . . 44 PRO C . 27240 1 476 . 1 1 44 44 PRO CA C 13 64.973 0.061 . . . . . . . 44 PRO CA . 27240 1 477 . 1 1 44 44 PRO CB C 13 32.025 0.051 . . . . . . . 44 PRO CB . 27240 1 478 . 1 1 44 44 PRO CG C 13 27.335 0.048 . . . . . . . 44 PRO CG . 27240 1 479 . 1 1 44 44 PRO CD C 13 50.683 0.025 . . . . . . . 44 PRO CD . 27240 1 480 . 1 1 45 45 GLU H H 1 11.188 0.004 . . . . . . . 45 GLU H . 27240 1 481 . 1 1 45 45 GLU HA H 1 4.484 0.006 . . . . . . . 45 GLU HA . 27240 1 482 . 1 1 45 45 GLU HB2 H 1 2.094 0.001 . . . . . . . 45 GLU HB2 . 27240 1 483 . 1 1 45 45 GLU HB3 H 1 2.042 0.001 . . . . . . . 45 GLU HB3 . 27240 1 484 . 1 1 45 45 GLU HG2 H 1 2.391 0.001 . . . . . . . 45 GLU HG2 . 27240 1 485 . 1 1 45 45 GLU HG3 H 1 1.709 0.001 . . . . . . . 45 GLU HG3 . 27240 1 486 . 1 1 45 45 GLU C C 13 177.478 0.000 . . . . . . . 45 GLU C . 27240 1 487 . 1 1 45 45 GLU CA C 13 58.254 0.055 . . . . . . . 45 GLU CA . 27240 1 488 . 1 1 45 45 GLU CB C 13 27.341 0.054 . . . . . . . 45 GLU CB . 27240 1 489 . 1 1 45 45 GLU CG C 13 34.884 0.064 . . . . . . . 45 GLU CG . 27240 1 490 . 1 1 45 45 GLU N N 15 121.566 0.051 . . . . . . . 45 GLU N . 27240 1 491 . 1 1 46 46 LEU H H 1 8.804 0.004 . . . . . . . 46 LEU H . 27240 1 492 . 1 1 46 46 LEU HA H 1 3.977 0.002 . . . . . . . 46 LEU HA . 27240 1 493 . 1 1 46 46 LEU HB2 H 1 1.567 0.002 . . . . . . . 46 LEU HB2 . 27240 1 494 . 1 1 46 46 LEU HB3 H 1 1.290 0.004 . . . . . . . 46 LEU HB3 . 27240 1 495 . 1 1 46 46 LEU HG H 1 1.370 0.004 . . . . . . . 46 LEU HG . 27240 1 496 . 1 1 46 46 LEU HD11 H 1 -0.961 0.001 . . . . . . . 46 LEU MD1 . 27240 1 497 . 1 1 46 46 LEU HD12 H 1 -0.961 0.001 . . . . . . . 46 LEU MD1 . 27240 1 498 . 1 1 46 46 LEU HD13 H 1 -0.961 0.001 . . . . . . . 46 LEU MD1 . 27240 1 499 . 1 1 46 46 LEU HD21 H 1 0.459 0.001 . . . . . . . 46 LEU MD2 . 27240 1 500 . 1 1 46 46 LEU HD22 H 1 0.459 0.001 . . . . . . . 46 LEU MD2 . 27240 1 501 . 1 1 46 46 LEU HD23 H 1 0.459 0.001 . . . . . . . 46 LEU MD2 . 27240 1 502 . 1 1 46 46 LEU C C 13 176.350 0.000 . . . . . . . 46 LEU C . 27240 1 503 . 1 1 46 46 LEU CA C 13 54.209 0.046 . . . . . . . 46 LEU CA . 27240 1 504 . 1 1 46 46 LEU CB C 13 39.570 0.055 . . . . . . . 46 LEU CB . 27240 1 505 . 1 1 46 46 LEU CG C 13 26.042 0.046 . . . . . . . 46 LEU CG . 27240 1 506 . 1 1 46 46 LEU CD1 C 13 17.698 0.104 . . . . . . . 46 LEU CD1 . 27240 1 507 . 1 1 46 46 LEU CD2 C 13 26.061 0.053 . . . . . . . 46 LEU CD2 . 27240 1 508 . 1 1 46 46 LEU N N 15 121.308 0.069 . . . . . . . 46 LEU N . 27240 1 509 . 1 1 47 47 ASN H H 1 7.785 0.004 . . . . . . . 47 ASN H . 27240 1 510 . 1 1 47 47 ASN HA H 1 4.452 0.002 . . . . . . . 47 ASN HA . 27240 1 511 . 1 1 47 47 ASN HB2 H 1 2.934 0.001 . . . . . . . 47 ASN HB2 . 27240 1 512 . 1 1 47 47 ASN HB3 H 1 2.893 0.001 . . . . . . . 47 ASN HB3 . 27240 1 513 . 1 1 47 47 ASN HD21 H 1 7.780 0.005 . . . . . . . 47 ASN HD21 . 27240 1 514 . 1 1 47 47 ASN HD22 H 1 7.150 0.004 . . . . . . . 47 ASN HD22 . 27240 1 515 . 1 1 47 47 ASN CA C 13 54.474 0.030 . . . . . . . 47 ASN CA . 27240 1 516 . 1 1 47 47 ASN CB C 13 39.723 0.066 . . . . . . . 47 ASN CB . 27240 1 517 . 1 1 47 47 ASN N N 15 118.654 0.034 . . . . . . . 47 ASN N . 27240 1 518 . 1 1 47 47 ASN ND2 N 15 113.440 0.125 . . . . . . . 47 ASN ND2 . 27240 1 519 . 1 1 48 48 GLY HA2 H 1 4.597 0.004 . . . . . . . 48 GLY HA2 . 27240 1 520 . 1 1 48 48 GLY HA3 H 1 3.755 0.002 . . . . . . . 48 GLY HA3 . 27240 1 521 . 1 1 48 48 GLY CA C 13 45.283 0.052 . . . . . . . 48 GLY CA . 27240 1 522 . 1 1 49 49 GLY H H 1 8.350 0.006 . . . . . . . 49 GLY H . 27240 1 523 . 1 1 49 49 GLY HA2 H 1 3.970 0.002 . . . . . . . 49 GLY HA2 . 27240 1 524 . 1 1 49 49 GLY HA3 H 1 3.845 0.002 . . . . . . . 49 GLY HA3 . 27240 1 525 . 1 1 49 49 GLY C C 13 173.664 0.000 . . . . . . . 49 GLY C . 27240 1 526 . 1 1 49 49 GLY CA C 13 46.557 0.050 . . . . . . . 49 GLY CA . 27240 1 527 . 1 1 49 49 GLY N N 15 109.058 0.030 . . . . . . . 49 GLY N . 27240 1 528 . 1 1 50 50 HIS H H 1 6.571 0.004 . . . . . . . 50 HIS H . 27240 1 529 . 1 1 50 50 HIS HA H 1 4.510 0.002 . . . . . . . 50 HIS HA . 27240 1 530 . 1 1 50 50 HIS HB2 H 1 2.559 0.003 . . . . . . . 50 HIS HB2 . 27240 1 531 . 1 1 50 50 HIS HB3 H 1 2.003 0.002 . . . . . . . 50 HIS HB3 . 27240 1 532 . 1 1 50 50 HIS HD2 H 1 7.224 0.001 . . . . . . . 50 HIS HD2 . 27240 1 533 . 1 1 50 50 HIS HE1 H 1 7.466 0.006 . . . . . . . 50 HIS HE1 . 27240 1 534 . 1 1 50 50 HIS C C 13 173.934 0.000 . . . . . . . 50 HIS C . 27240 1 535 . 1 1 50 50 HIS CA C 13 54.187 0.040 . . . . . . . 50 HIS CA . 27240 1 536 . 1 1 50 50 HIS CB C 13 32.612 0.073 . . . . . . . 50 HIS CB . 27240 1 537 . 1 1 50 50 HIS CD2 C 13 119.067 0.072 . . . . . . . 50 HIS CD2 . 27240 1 538 . 1 1 50 50 HIS CE1 C 13 137.659 0.046 . . . . . . . 50 HIS CE1 . 27240 1 539 . 1 1 50 50 HIS N N 15 115.211 0.052 . . . . . . . 50 HIS N . 27240 1 540 . 1 1 51 51 SER H H 1 7.991 0.004 . . . . . . . 51 SER H . 27240 1 541 . 1 1 51 51 SER HA H 1 4.563 0.002 . . . . . . . 51 SER HA . 27240 1 542 . 1 1 51 51 SER HB2 H 1 3.656 0.006 . . . . . . . 51 SER HB2 . 27240 1 543 . 1 1 51 51 SER HB3 H 1 3.411 0.074 . . . . . . . 51 SER HB3 . 27240 1 544 . 1 1 51 51 SER C C 13 172.518 0.000 . . . . . . . 51 SER C . 27240 1 545 . 1 1 51 51 SER CA C 13 55.174 0.054 . . . . . . . 51 SER CA . 27240 1 546 . 1 1 51 51 SER CB C 13 63.748 0.073 . . . . . . . 51 SER CB . 27240 1 547 . 1 1 51 51 SER N N 15 116.758 0.042 . . . . . . . 51 SER N . 27240 1 548 . 1 1 52 52 TYR H H 1 10.311 0.003 . . . . . . . 52 TYR H . 27240 1 549 . 1 1 52 52 TYR HA H 1 4.981 0.002 . . . . . . . 52 TYR HA . 27240 1 550 . 1 1 52 52 TYR HB2 H 1 3.137 0.002 . . . . . . . 52 TYR HB2 . 27240 1 551 . 1 1 52 52 TYR HB3 H 1 2.540 0.002 . . . . . . . 52 TYR HB3 . 27240 1 552 . 1 1 52 52 TYR HD1 H 1 6.376 0.007 . . . . . . . 52 TYR HD1 . 27240 1 553 . 1 1 52 52 TYR HD2 H 1 6.376 0.007 . . . . . . . 52 TYR HD2 . 27240 1 554 . 1 1 52 52 TYR HE1 H 1 6.738 0.005 . . . . . . . 52 TYR HE1 . 27240 1 555 . 1 1 52 52 TYR HE2 H 1 6.738 0.005 . . . . . . . 52 TYR HE2 . 27240 1 556 . 1 1 52 52 TYR C C 13 178.119 0.000 . . . . . . . 52 TYR C . 27240 1 557 . 1 1 52 52 TYR CA C 13 54.381 0.072 . . . . . . . 52 TYR CA . 27240 1 558 . 1 1 52 52 TYR CB C 13 39.185 0.055 . . . . . . . 52 TYR CB . 27240 1 559 . 1 1 52 52 TYR CD1 C 13 132.318 0.134 . . . . . . . 52 TYR CD1 . 27240 1 560 . 1 1 52 52 TYR CD2 C 13 132.318 0.134 . . . . . . . 52 TYR CD2 . 27240 1 561 . 1 1 52 52 TYR CE1 C 13 118.163 0.068 . . . . . . . 52 TYR CE1 . 27240 1 562 . 1 1 52 52 TYR CE2 C 13 118.163 0.068 . . . . . . . 52 TYR CE2 . 27240 1 563 . 1 1 52 52 TYR N N 15 119.707 0.053 . . . . . . . 52 TYR N . 27240 1 564 . 1 1 53 53 CYS H H 1 8.807 0.004 . . . . . . . 53 CYS H . 27240 1 565 . 1 1 53 53 CYS HA H 1 4.494 0.002 . . . . . . . 53 CYS HA . 27240 1 566 . 1 1 53 53 CYS HB2 H 1 3.299 0.004 . . . . . . . 53 CYS HB2 . 27240 1 567 . 1 1 53 53 CYS HB3 H 1 2.372 0.005 . . . . . . . 53 CYS HB3 . 27240 1 568 . 1 1 53 53 CYS C C 13 174.782 0.000 . . . . . . . 53 CYS C . 27240 1 569 . 1 1 53 53 CYS CA C 13 59.556 0.058 . . . . . . . 53 CYS CA . 27240 1 570 . 1 1 53 53 CYS CB C 13 49.018 0.074 . . . . . . . 53 CYS CB . 27240 1 571 . 1 1 53 53 CYS N N 15 119.016 0.046 . . . . . . . 53 CYS N . 27240 1 572 . 1 1 54 54 ARG H H 1 8.887 0.004 . . . . . . . 54 ARG H . 27240 1 573 . 1 1 54 54 ARG HA H 1 5.136 0.004 . . . . . . . 54 ARG HA . 27240 1 574 . 1 1 54 54 ARG HB2 H 1 1.739 0.003 . . . . . . . 54 ARG HB2 . 27240 1 575 . 1 1 54 54 ARG HB3 H 1 1.051 0.005 . . . . . . . 54 ARG HB3 . 27240 1 576 . 1 1 54 54 ARG HG2 H 1 1.893 0.004 . . . . . . . 54 ARG HG2 . 27240 1 577 . 1 1 54 54 ARG HG3 H 1 1.101 0.005 . . . . . . . 54 ARG HG3 . 27240 1 578 . 1 1 54 54 ARG HD2 H 1 3.912 0.003 . . . . . . . 54 ARG HD2 . 27240 1 579 . 1 1 54 54 ARG HD3 H 1 2.947 0.004 . . . . . . . 54 ARG HD3 . 27240 1 580 . 1 1 54 54 ARG HE H 1 7.112 0.006 . . . . . . . 54 ARG HE . 27240 1 581 . 1 1 54 54 ARG C C 13 173.396 0.000 . . . . . . . 54 ARG C . 27240 1 582 . 1 1 54 54 ARG CA C 13 52.843 0.051 . . . . . . . 54 ARG CA . 27240 1 583 . 1 1 54 54 ARG CB C 13 36.637 0.069 . . . . . . . 54 ARG CB . 27240 1 584 . 1 1 54 54 ARG CG C 13 28.807 0.048 . . . . . . . 54 ARG CG . 27240 1 585 . 1 1 54 54 ARG CD C 13 43.650 0.044 . . . . . . . 54 ARG CD . 27240 1 586 . 1 1 54 54 ARG N N 15 124.561 0.060 . . . . . . . 54 ARG N . 27240 1 587 . 1 1 54 54 ARG NE N 15 113.011 0.086 . . . . . . . 54 ARG NE . 27240 1 588 . 1 1 55 55 ASN H H 1 9.055 0.005 . . . . . . . 55 ASN H . 27240 1 589 . 1 1 55 55 ASN HA H 1 5.344 0.001 . . . . . . . 55 ASN HA . 27240 1 590 . 1 1 55 55 ASN HB2 H 1 2.568 0.002 . . . . . . . 55 ASN HB2 . 27240 1 591 . 1 1 55 55 ASN HB3 H 1 1.944 0.002 . . . . . . . 55 ASN HB3 . 27240 1 592 . 1 1 55 55 ASN HD21 H 1 7.274 0.002 . . . . . . . 55 ASN HD21 . 27240 1 593 . 1 1 55 55 ASN HD22 H 1 7.144 0.004 . . . . . . . 55 ASN HD22 . 27240 1 594 . 1 1 55 55 ASN CA C 13 50.285 0.036 . . . . . . . 55 ASN CA . 27240 1 595 . 1 1 55 55 ASN CB C 13 38.027 0.065 . . . . . . . 55 ASN CB . 27240 1 596 . 1 1 55 55 ASN N N 15 115.764 0.051 . . . . . . . 55 ASN N . 27240 1 597 . 1 1 55 55 ASN ND2 N 15 111.757 0.228 . . . . . . . 55 ASN ND2 . 27240 1 598 . 1 1 56 56 PRO HA H 1 4.202 0.002 . . . . . . . 56 PRO HA . 27240 1 599 . 1 1 56 56 PRO HB2 H 1 0.964 0.002 . . . . . . . 56 PRO HB2 . 27240 1 600 . 1 1 56 56 PRO HB3 H 1 0.733 0.003 . . . . . . . 56 PRO HB3 . 27240 1 601 . 1 1 56 56 PRO HG2 H 1 1.433 0.002 . . . . . . . 56 PRO HG2 . 27240 1 602 . 1 1 56 56 PRO HG3 H 1 0.537 0.006 . . . . . . . 56 PRO HG3 . 27240 1 603 . 1 1 56 56 PRO HD2 H 1 2.811 0.001 . . . . . . . 56 PRO HD2 . 27240 1 604 . 1 1 56 56 PRO HD3 H 1 2.215 0.008 . . . . . . . 56 PRO HD3 . 27240 1 605 . 1 1 56 56 PRO C C 13 177.992 0.000 . . . . . . . 56 PRO C . 27240 1 606 . 1 1 56 56 PRO CA C 13 62.354 0.050 . . . . . . . 56 PRO CA . 27240 1 607 . 1 1 56 56 PRO CB C 13 30.679 0.022 . . . . . . . 56 PRO CB . 27240 1 608 . 1 1 56 56 PRO CG C 13 27.854 0.044 . . . . . . . 56 PRO CG . 27240 1 609 . 1 1 56 56 PRO CD C 13 49.450 0.032 . . . . . . . 56 PRO CD . 27240 1 610 . 1 1 57 57 GLY H H 1 9.264 0.005 . . . . . . . 57 GLY H . 27240 1 611 . 1 1 57 57 GLY HA2 H 1 4.062 0.001 . . . . . . . 57 GLY HA2 . 27240 1 612 . 1 1 57 57 GLY HA3 H 1 4.022 0.002 . . . . . . . 57 GLY HA3 . 27240 1 613 . 1 1 57 57 GLY C C 13 175.539 0.000 . . . . . . . 57 GLY C . 27240 1 614 . 1 1 57 57 GLY CA C 13 46.081 0.041 . . . . . . . 57 GLY CA . 27240 1 615 . 1 1 57 57 GLY N N 15 111.647 0.039 . . . . . . . 57 GLY N . 27240 1 616 . 1 1 58 58 ASN H H 1 8.613 0.005 . . . . . . . 58 ASN H . 27240 1 617 . 1 1 58 58 ASN HA H 1 4.322 0.001 . . . . . . . 58 ASN HA . 27240 1 618 . 1 1 58 58 ASN HB2 H 1 3.427 0.001 . . . . . . . 58 ASN HB2 . 27240 1 619 . 1 1 58 58 ASN HB3 H 1 2.408 0.001 . . . . . . . 58 ASN HB3 . 27240 1 620 . 1 1 58 58 ASN HD21 H 1 7.409 0.002 . . . . . . . 58 ASN HD21 . 27240 1 621 . 1 1 58 58 ASN HD22 H 1 6.635 0.002 . . . . . . . 58 ASN HD22 . 27240 1 622 . 1 1 58 58 ASN C C 13 175.445 0.000 . . . . . . . 58 ASN C . 27240 1 623 . 1 1 58 58 ASN CA C 13 53.168 0.037 . . . . . . . 58 ASN CA . 27240 1 624 . 1 1 58 58 ASN CB C 13 37.822 0.046 . . . . . . . 58 ASN CB . 27240 1 625 . 1 1 58 58 ASN N N 15 118.195 0.042 . . . . . . . 58 ASN N . 27240 1 626 . 1 1 58 58 ASN ND2 N 15 108.375 0.197 . . . . . . . 58 ASN ND2 . 27240 1 627 . 1 1 59 59 GLN H H 1 6.966 0.004 . . . . . . . 59 GLN H . 27240 1 628 . 1 1 59 59 GLN HA H 1 4.022 0.001 . . . . . . . 59 GLN HA . 27240 1 629 . 1 1 59 59 GLN HB2 H 1 2.195 0.003 . . . . . . . 59 GLN HB2 . 27240 1 630 . 1 1 59 59 GLN HB3 H 1 2.050 0.004 . . . . . . . 59 GLN HB3 . 27240 1 631 . 1 1 59 59 GLN HG2 H 1 2.482 0.001 . . . . . . . 59 GLN HG2 . 27240 1 632 . 1 1 59 59 GLN HG3 H 1 2.482 0.001 . . . . . . . 59 GLN HG3 . 27240 1 633 . 1 1 59 59 GLN HE21 H 1 7.494 0.002 . . . . . . . 59 GLN HE21 . 27240 1 634 . 1 1 59 59 GLN HE22 H 1 6.979 0.001 . . . . . . . 59 GLN HE22 . 27240 1 635 . 1 1 59 59 GLN C C 13 176.843 0.000 . . . . . . . 59 GLN C . 27240 1 636 . 1 1 59 59 GLN CA C 13 57.981 0.031 . . . . . . . 59 GLN CA . 27240 1 637 . 1 1 59 59 GLN CB C 13 30.023 0.072 . . . . . . . 59 GLN CB . 27240 1 638 . 1 1 59 59 GLN CG C 13 34.157 0.050 . . . . . . . 59 GLN CG . 27240 1 639 . 1 1 59 59 GLN N N 15 115.705 0.053 . . . . . . . 59 GLN N . 27240 1 640 . 1 1 59 59 GLN NE2 N 15 112.095 0.180 . . . . . . . 59 GLN NE2 . 27240 1 641 . 1 1 60 60 LYS H H 1 8.346 0.005 . . . . . . . 60 LYS H . 27240 1 642 . 1 1 60 60 LYS HA H 1 4.691 0.001 . . . . . . . 60 LYS HA . 27240 1 643 . 1 1 60 60 LYS HB2 H 1 1.736 0.004 . . . . . . . 60 LYS HB2 . 27240 1 644 . 1 1 60 60 LYS HB3 H 1 1.619 0.004 . . . . . . . 60 LYS HB3 . 27240 1 645 . 1 1 60 60 LYS HG2 H 1 0.717 0.002 . . . . . . . 60 LYS HG2 . 27240 1 646 . 1 1 60 60 LYS HG3 H 1 -0.021 0.002 . . . . . . . 60 LYS HG3 . 27240 1 647 . 1 1 60 60 LYS HD2 H 1 1.009 0.005 . . . . . . . 60 LYS HD2 . 27240 1 648 . 1 1 60 60 LYS HD3 H 1 0.416 0.002 . . . . . . . 60 LYS HD3 . 27240 1 649 . 1 1 60 60 LYS HE2 H 1 1.879 0.002 . . . . . . . 60 LYS HE2 . 27240 1 650 . 1 1 60 60 LYS HE3 H 1 1.387 0.002 . . . . . . . 60 LYS HE3 . 27240 1 651 . 1 1 60 60 LYS C C 13 176.430 0.000 . . . . . . . 60 LYS C . 27240 1 652 . 1 1 60 60 LYS CA C 13 54.107 0.034 . . . . . . . 60 LYS CA . 27240 1 653 . 1 1 60 60 LYS CB C 13 35.570 0.074 . . . . . . . 60 LYS CB . 27240 1 654 . 1 1 60 60 LYS CG C 13 25.349 0.096 . . . . . . . 60 LYS CG . 27240 1 655 . 1 1 60 60 LYS CD C 13 28.371 0.029 . . . . . . . 60 LYS CD . 27240 1 656 . 1 1 60 60 LYS CE C 13 41.996 0.041 . . . . . . . 60 LYS CE . 27240 1 657 . 1 1 60 60 LYS N N 15 116.423 0.043 . . . . . . . 60 LYS N . 27240 1 658 . 1 1 61 61 GLU H H 1 9.407 0.007 . . . . . . . 61 GLU H . 27240 1 659 . 1 1 61 61 GLU HA H 1 4.207 0.001 . . . . . . . 61 GLU HA . 27240 1 660 . 1 1 61 61 GLU HB2 H 1 2.129 0.003 . . . . . . . 61 GLU HB2 . 27240 1 661 . 1 1 61 61 GLU HB3 H 1 2.042 0.001 . . . . . . . 61 GLU HB3 . 27240 1 662 . 1 1 61 61 GLU HG2 H 1 2.242 0.001 . . . . . . . 61 GLU HG2 . 27240 1 663 . 1 1 61 61 GLU HG3 H 1 2.169 0.002 . . . . . . . 61 GLU HG3 . 27240 1 664 . 1 1 61 61 GLU C C 13 173.179 0.000 . . . . . . . 61 GLU C . 27240 1 665 . 1 1 61 61 GLU CA C 13 57.100 0.037 . . . . . . . 61 GLU CA . 27240 1 666 . 1 1 61 61 GLU CB C 13 29.891 0.087 . . . . . . . 61 GLU CB . 27240 1 667 . 1 1 61 61 GLU CG C 13 36.142 0.057 . . . . . . . 61 GLU CG . 27240 1 668 . 1 1 61 61 GLU N N 15 119.130 0.036 . . . . . . . 61 GLU N . 27240 1 669 . 1 1 62 62 ALA H H 1 7.549 0.004 . . . . . . . 62 ALA H . 27240 1 670 . 1 1 62 62 ALA HA H 1 4.132 0.001 . . . . . . . 62 ALA HA . 27240 1 671 . 1 1 62 62 ALA HB1 H 1 1.096 0.000 . . . . . . . 62 ALA MB . 27240 1 672 . 1 1 62 62 ALA HB2 H 1 1.096 0.000 . . . . . . . 62 ALA MB . 27240 1 673 . 1 1 62 62 ALA HB3 H 1 1.096 0.000 . . . . . . . 62 ALA MB . 27240 1 674 . 1 1 62 62 ALA CA C 13 50.498 0.025 . . . . . . . 62 ALA CA . 27240 1 675 . 1 1 62 62 ALA CB C 13 19.993 0.050 . . . . . . . 62 ALA CB . 27240 1 676 . 1 1 62 62 ALA N N 15 121.412 0.051 . . . . . . . 62 ALA N . 27240 1 677 . 1 1 63 63 PRO HA H 1 3.993 0.002 . . . . . . . 63 PRO HA . 27240 1 678 . 1 1 63 63 PRO HB2 H 1 1.531 0.004 . . . . . . . 63 PRO HB2 . 27240 1 679 . 1 1 63 63 PRO HB3 H 1 1.195 0.003 . . . . . . . 63 PRO HB3 . 27240 1 680 . 1 1 63 63 PRO HG2 H 1 1.645 0.006 . . . . . . . 63 PRO HG2 . 27240 1 681 . 1 1 63 63 PRO HG3 H 1 0.933 0.002 . . . . . . . 63 PRO HG3 . 27240 1 682 . 1 1 63 63 PRO HD2 H 1 2.434 0.005 . . . . . . . 63 PRO HD2 . 27240 1 683 . 1 1 63 63 PRO HD3 H 1 2.318 0.002 . . . . . . . 63 PRO HD3 . 27240 1 684 . 1 1 63 63 PRO C C 13 174.400 0.000 . . . . . . . 63 PRO C . 27240 1 685 . 1 1 63 63 PRO CA C 13 63.213 0.051 . . . . . . . 63 PRO CA . 27240 1 686 . 1 1 63 63 PRO CB C 13 32.017 0.066 . . . . . . . 63 PRO CB . 27240 1 687 . 1 1 63 63 PRO CG C 13 28.198 0.087 . . . . . . . 63 PRO CG . 27240 1 688 . 1 1 63 63 PRO CD C 13 48.811 0.035 . . . . . . . 63 PRO CD . 27240 1 689 . 1 1 64 64 TRP H H 1 9.356 0.004 . . . . . . . 64 TRP H . 27240 1 690 . 1 1 64 64 TRP HA H 1 5.348 0.001 . . . . . . . 64 TRP HA . 27240 1 691 . 1 1 64 64 TRP HB2 H 1 3.113 0.002 . . . . . . . 64 TRP HB2 . 27240 1 692 . 1 1 64 64 TRP HB3 H 1 2.987 0.002 . . . . . . . 64 TRP HB3 . 27240 1 693 . 1 1 64 64 TRP HD1 H 1 7.816 0.002 . . . . . . . 64 TRP HD1 . 27240 1 694 . 1 1 64 64 TRP HE1 H 1 9.850 0.000 . . . . . . . 64 TRP HE1 . 27240 1 695 . 1 1 64 64 TRP HE3 H 1 6.668 0.000 . . . . . . . 64 TRP HE3 . 27240 1 696 . 1 1 64 64 TRP HZ2 H 1 6.634 0.000 . . . . . . . 64 TRP HZ2 . 27240 1 697 . 1 1 64 64 TRP C C 13 172.666 0.000 . . . . . . . 64 TRP C . 27240 1 698 . 1 1 64 64 TRP CA C 13 56.347 0.048 . . . . . . . 64 TRP CA . 27240 1 699 . 1 1 64 64 TRP CB C 13 33.456 0.026 . . . . . . . 64 TRP CB . 27240 1 700 . 1 1 64 64 TRP CD1 C 13 131.313 0.105 . . . . . . . 64 TRP CD1 . 27240 1 701 . 1 1 64 64 TRP CE3 C 13 119.716 0.048 . . . . . . . 64 TRP CE3 . 27240 1 702 . 1 1 64 64 TRP CZ2 C 13 113.029 0.049 . . . . . . . 64 TRP CZ2 . 27240 1 703 . 1 1 64 64 TRP N N 15 122.653 0.061 . . . . . . . 64 TRP N . 27240 1 704 . 1 1 64 64 TRP NE1 N 15 129.266 0.013 . . . . . . . 64 TRP NE1 . 27240 1 705 . 1 1 65 65 CYS H H 1 8.124 0.003 . . . . . . . 65 CYS H . 27240 1 706 . 1 1 65 65 CYS HA H 1 4.047 0.006 . . . . . . . 65 CYS HA . 27240 1 707 . 1 1 65 65 CYS HB2 H 1 3.291 0.005 . . . . . . . 65 CYS HB2 . 27240 1 708 . 1 1 65 65 CYS HB3 H 1 2.849 0.001 . . . . . . . 65 CYS HB3 . 27240 1 709 . 1 1 65 65 CYS C C 13 175.146 0.000 . . . . . . . 65 CYS C . 27240 1 710 . 1 1 65 65 CYS CA C 13 55.392 0.058 . . . . . . . 65 CYS CA . 27240 1 711 . 1 1 65 65 CYS CB C 13 42.035 0.044 . . . . . . . 65 CYS CB . 27240 1 712 . 1 1 65 65 CYS N N 15 108.657 0.057 . . . . . . . 65 CYS N . 27240 1 713 . 1 1 66 66 PHE H H 1 7.750 0.008 . . . . . . . 66 PHE H . 27240 1 714 . 1 1 66 66 PHE HA H 1 5.265 0.002 . . . . . . . 66 PHE HA . 27240 1 715 . 1 1 66 66 PHE HB2 H 1 2.994 0.001 . . . . . . . 66 PHE HB2 . 27240 1 716 . 1 1 66 66 PHE HB3 H 1 2.382 0.001 . . . . . . . 66 PHE HB3 . 27240 1 717 . 1 1 66 66 PHE HD1 H 1 6.858 0.001 . . . . . . . 66 PHE HD1 . 27240 1 718 . 1 1 66 66 PHE HD2 H 1 6.858 0.001 . . . . . . . 66 PHE HD2 . 27240 1 719 . 1 1 66 66 PHE HE1 H 1 7.136 0.001 . . . . . . . 66 PHE HE1 . 27240 1 720 . 1 1 66 66 PHE HE2 H 1 7.136 0.001 . . . . . . . 66 PHE HE2 . 27240 1 721 . 1 1 66 66 PHE HZ H 1 7.669 0.002 . . . . . . . 66 PHE HZ . 27240 1 722 . 1 1 66 66 PHE C C 13 176.413 0.000 . . . . . . . 66 PHE C . 27240 1 723 . 1 1 66 66 PHE CA C 13 59.009 0.058 . . . . . . . 66 PHE CA . 27240 1 724 . 1 1 66 66 PHE CB C 13 38.374 0.026 . . . . . . . 66 PHE CB . 27240 1 725 . 1 1 66 66 PHE CD1 C 13 131.533 0.033 . . . . . . . 66 PHE CD1 . 27240 1 726 . 1 1 66 66 PHE CD2 C 13 131.533 0.033 . . . . . . . 66 PHE CD2 . 27240 1 727 . 1 1 66 66 PHE CE1 C 13 130.651 0.060 . . . . . . . 66 PHE CE1 . 27240 1 728 . 1 1 66 66 PHE CE2 C 13 130.651 0.060 . . . . . . . 66 PHE CE2 . 27240 1 729 . 1 1 66 66 PHE CZ C 13 129.107 0.054 . . . . . . . 66 PHE CZ . 27240 1 730 . 1 1 67 67 THR H H 1 7.951 0.004 . . . . . . . 67 THR H . 27240 1 731 . 1 1 67 67 THR HA H 1 5.533 0.001 . . . . . . . 67 THR HA . 27240 1 732 . 1 1 67 67 THR HB H 1 4.326 0.001 . . . . . . . 67 THR HB . 27240 1 733 . 1 1 67 67 THR HG21 H 1 0.972 0.001 . . . . . . . 67 THR MG . 27240 1 734 . 1 1 67 67 THR HG22 H 1 0.972 0.001 . . . . . . . 67 THR MG . 27240 1 735 . 1 1 67 67 THR HG23 H 1 0.972 0.001 . . . . . . . 67 THR MG . 27240 1 736 . 1 1 67 67 THR C C 13 173.386 0.000 . . . . . . . 67 THR C . 27240 1 737 . 1 1 67 67 THR CA C 13 60.587 0.056 . . . . . . . 67 THR CA . 27240 1 738 . 1 1 67 67 THR CB C 13 71.131 0.089 . . . . . . . 67 THR CB . 27240 1 739 . 1 1 67 67 THR CG2 C 13 21.464 0.181 . . . . . . . 67 THR CG2 . 27240 1 740 . 1 1 67 67 THR N N 15 110.979 0.049 . . . . . . . 67 THR N . 27240 1 741 . 1 1 68 68 LEU H H 1 8.223 0.004 . . . . . . . 68 LEU H . 27240 1 742 . 1 1 68 68 LEU HA H 1 4.047 0.001 . . . . . . . 68 LEU HA . 27240 1 743 . 1 1 68 68 LEU HB2 H 1 1.688 0.001 . . . . . . . 68 LEU HB2 . 27240 1 744 . 1 1 68 68 LEU HB3 H 1 1.649 0.002 . . . . . . . 68 LEU HB3 . 27240 1 745 . 1 1 68 68 LEU HG H 1 1.461 0.003 . . . . . . . 68 LEU HG . 27240 1 746 . 1 1 68 68 LEU HD11 H 1 0.914 0.001 . . . . . . . 68 LEU MD1 . 27240 1 747 . 1 1 68 68 LEU HD12 H 1 0.914 0.001 . . . . . . . 68 LEU MD1 . 27240 1 748 . 1 1 68 68 LEU HD13 H 1 0.914 0.001 . . . . . . . 68 LEU MD1 . 27240 1 749 . 1 1 68 68 LEU HD21 H 1 0.995 0.002 . . . . . . . 68 LEU MD2 . 27240 1 750 . 1 1 68 68 LEU HD22 H 1 0.995 0.002 . . . . . . . 68 LEU MD2 . 27240 1 751 . 1 1 68 68 LEU HD23 H 1 0.995 0.002 . . . . . . . 68 LEU MD2 . 27240 1 752 . 1 1 68 68 LEU C C 13 176.755 0.000 . . . . . . . 68 LEU C . 27240 1 753 . 1 1 68 68 LEU CA C 13 55.116 0.041 . . . . . . . 68 LEU CA . 27240 1 754 . 1 1 68 68 LEU CB C 13 41.860 0.033 . . . . . . . 68 LEU CB . 27240 1 755 . 1 1 68 68 LEU CG C 13 26.387 0.100 . . . . . . . 68 LEU CG . 27240 1 756 . 1 1 68 68 LEU CD1 C 13 26.100 0.106 . . . . . . . 68 LEU CD1 . 27240 1 757 . 1 1 68 68 LEU CD2 C 13 23.344 0.081 . . . . . . . 68 LEU CD2 . 27240 1 758 . 1 1 68 68 LEU N N 15 113.978 0.049 . . . . . . . 68 LEU N . 27240 1 759 . 1 1 69 69 ASP H H 1 8.650 0.005 . . . . . . . 69 ASP H . 27240 1 760 . 1 1 69 69 ASP HA H 1 4.662 0.003 . . . . . . . 69 ASP HA . 27240 1 761 . 1 1 69 69 ASP HB2 H 1 3.198 0.001 . . . . . . . 69 ASP HB2 . 27240 1 762 . 1 1 69 69 ASP HB3 H 1 2.616 0.001 . . . . . . . 69 ASP HB3 . 27240 1 763 . 1 1 69 69 ASP C C 13 177.892 0.000 . . . . . . . 69 ASP C . 27240 1 764 . 1 1 69 69 ASP CA C 13 52.901 0.039 . . . . . . . 69 ASP CA . 27240 1 765 . 1 1 69 69 ASP CB C 13 42.263 0.045 . . . . . . . 69 ASP CB . 27240 1 766 . 1 1 69 69 ASP N N 15 121.311 0.053 . . . . . . . 69 ASP N . 27240 1 767 . 1 1 70 70 GLU H H 1 9.545 0.028 . . . . . . . 70 GLU H . 27240 1 768 . 1 1 70 70 GLU HA H 1 3.687 0.001 . . . . . . . 70 GLU HA . 27240 1 769 . 1 1 70 70 GLU HB2 H 1 1.998 0.001 . . . . . . . 70 GLU HB2 . 27240 1 770 . 1 1 70 70 GLU HB3 H 1 1.940 0.001 . . . . . . . 70 GLU HB3 . 27240 1 771 . 1 1 70 70 GLU HG2 H 1 2.257 0.001 . . . . . . . 70 GLU HG2 . 27240 1 772 . 1 1 70 70 GLU HG3 H 1 2.198 0.001 . . . . . . . 70 GLU HG3 . 27240 1 773 . 1 1 70 70 GLU C C 13 176.114 0.000 . . . . . . . 70 GLU C . 27240 1 774 . 1 1 70 70 GLU CA C 13 59.116 0.032 . . . . . . . 70 GLU CA . 27240 1 775 . 1 1 70 70 GLU CB C 13 28.987 0.071 . . . . . . . 70 GLU CB . 27240 1 776 . 1 1 70 70 GLU CG C 13 35.575 0.080 . . . . . . . 70 GLU CG . 27240 1 777 . 1 1 70 70 GLU N N 15 129.173 0.065 . . . . . . . 70 GLU N . 27240 1 778 . 1 1 71 71 ASN H H 1 8.834 0.008 . . . . . . . 71 ASN H . 27240 1 779 . 1 1 71 71 ASN HA H 1 4.962 0.002 . . . . . . . 71 ASN HA . 27240 1 780 . 1 1 71 71 ASN HB2 H 1 2.994 0.001 . . . . . . . 71 ASN HB2 . 27240 1 781 . 1 1 71 71 ASN HB3 H 1 2.740 0.002 . . . . . . . 71 ASN HB3 . 27240 1 782 . 1 1 71 71 ASN HD21 H 1 7.880 0.002 . . . . . . . 71 ASN HD21 . 27240 1 783 . 1 1 71 71 ASN HD22 H 1 7.083 0.002 . . . . . . . 71 ASN HD22 . 27240 1 784 . 1 1 71 71 ASN C C 13 174.275 0.000 . . . . . . . 71 ASN C . 27240 1 785 . 1 1 71 71 ASN CA C 13 53.088 0.058 . . . . . . . 71 ASN CA . 27240 1 786 . 1 1 71 71 ASN CB C 13 39.737 0.066 . . . . . . . 71 ASN CB . 27240 1 787 . 1 1 71 71 ASN N N 15 115.495 0.056 . . . . . . . 71 ASN N . 27240 1 788 . 1 1 71 71 ASN ND2 N 15 115.160 0.190 . . . . . . . 71 ASN ND2 . 27240 1 789 . 1 1 72 72 PHE H H 1 7.991 0.003 . . . . . . . 72 PHE H . 27240 1 790 . 1 1 72 72 PHE HA H 1 4.549 0.005 . . . . . . . 72 PHE HA . 27240 1 791 . 1 1 72 72 PHE HB2 H 1 3.300 0.001 . . . . . . . 72 PHE HB2 . 27240 1 792 . 1 1 72 72 PHE HB3 H 1 2.308 0.002 . . . . . . . 72 PHE HB3 . 27240 1 793 . 1 1 72 72 PHE HD1 H 1 6.950 0.001 . . . . . . . 72 PHE HD1 . 27240 1 794 . 1 1 72 72 PHE HD2 H 1 6.950 0.001 . . . . . . . 72 PHE HD2 . 27240 1 795 . 1 1 72 72 PHE HE1 H 1 7.352 0.000 . . . . . . . 72 PHE HE1 . 27240 1 796 . 1 1 72 72 PHE HE2 H 1 7.352 0.000 . . . . . . . 72 PHE HE2 . 27240 1 797 . 1 1 72 72 PHE HZ H 1 7.278 0.003 . . . . . . . 72 PHE HZ . 27240 1 798 . 1 1 72 72 PHE C C 13 173.508 0.000 . . . . . . . 72 PHE C . 27240 1 799 . 1 1 72 72 PHE CA C 13 57.290 0.037 . . . . . . . 72 PHE CA . 27240 1 800 . 1 1 72 72 PHE CB C 13 41.182 0.050 . . . . . . . 72 PHE CB . 27240 1 801 . 1 1 72 72 PHE CD1 C 13 130.727 0.066 . . . . . . . 72 PHE CD1 . 27240 1 802 . 1 1 72 72 PHE CD2 C 13 130.727 0.066 . . . . . . . 72 PHE CD2 . 27240 1 803 . 1 1 72 72 PHE CE1 C 13 131.684 0.049 . . . . . . . 72 PHE CE1 . 27240 1 804 . 1 1 72 72 PHE CE2 C 13 131.684 0.049 . . . . . . . 72 PHE CE2 . 27240 1 805 . 1 1 72 72 PHE CZ C 13 129.711 0.079 . . . . . . . 72 PHE CZ . 27240 1 806 . 1 1 72 72 PHE N N 15 125.753 0.059 . . . . . . . 72 PHE N . 27240 1 807 . 1 1 73 73 LYS H H 1 8.460 0.005 . . . . . . . 73 LYS H . 27240 1 808 . 1 1 73 73 LYS HA H 1 2.449 0.003 . . . . . . . 73 LYS HA . 27240 1 809 . 1 1 73 73 LYS HB2 H 1 1.669 0.002 . . . . . . . 73 LYS HB2 . 27240 1 810 . 1 1 73 73 LYS HB3 H 1 1.563 0.005 . . . . . . . 73 LYS HB3 . 27240 1 811 . 1 1 73 73 LYS HG2 H 1 1.344 0.002 . . . . . . . 73 LYS HG2 . 27240 1 812 . 1 1 73 73 LYS HG3 H 1 1.150 0.002 . . . . . . . 73 LYS HG3 . 27240 1 813 . 1 1 73 73 LYS HD2 H 1 1.779 0.002 . . . . . . . 73 LYS HD2 . 27240 1 814 . 1 1 73 73 LYS HD3 H 1 1.779 0.002 . . . . . . . 73 LYS HD3 . 27240 1 815 . 1 1 73 73 LYS HE2 H 1 3.146 0.001 . . . . . . . 73 LYS HE2 . 27240 1 816 . 1 1 73 73 LYS HE3 H 1 3.053 0.003 . . . . . . . 73 LYS HE3 . 27240 1 817 . 1 1 73 73 LYS C C 13 175.018 0.000 . . . . . . . 73 LYS C . 27240 1 818 . 1 1 73 73 LYS CA C 13 60.622 0.054 . . . . . . . 73 LYS CA . 27240 1 819 . 1 1 73 73 LYS CB C 13 32.407 0.026 . . . . . . . 73 LYS CB . 27240 1 820 . 1 1 73 73 LYS CG C 13 24.722 0.037 . . . . . . . 73 LYS CG . 27240 1 821 . 1 1 73 73 LYS CD C 13 29.410 0.069 . . . . . . . 73 LYS CD . 27240 1 822 . 1 1 73 73 LYS CE C 13 42.122 0.040 . . . . . . . 73 LYS CE . 27240 1 823 . 1 1 73 73 LYS N N 15 127.217 0.057 . . . . . . . 73 LYS N . 27240 1 824 . 1 1 74 74 SER H H 1 7.449 0.005 . . . . . . . 74 SER H . 27240 1 825 . 1 1 74 74 SER HA H 1 5.262 0.002 . . . . . . . 74 SER HA . 27240 1 826 . 1 1 74 74 SER HB2 H 1 3.433 0.001 . . . . . . . 74 SER HB2 . 27240 1 827 . 1 1 74 74 SER HB3 H 1 3.433 0.001 . . . . . . . 74 SER HB3 . 27240 1 828 . 1 1 74 74 SER C C 13 172.015 0.000 . . . . . . . 74 SER C . 27240 1 829 . 1 1 74 74 SER CA C 13 56.610 0.041 . . . . . . . 74 SER CA . 27240 1 830 . 1 1 74 74 SER CB C 13 67.092 0.039 . . . . . . . 74 SER CB . 27240 1 831 . 1 1 74 74 SER N N 15 104.678 0.066 . . . . . . . 74 SER N . 27240 1 832 . 1 1 75 75 ASP H H 1 8.345 0.004 . . . . . . . 75 ASP H . 27240 1 833 . 1 1 75 75 ASP HA H 1 5.006 0.002 . . . . . . . 75 ASP HA . 27240 1 834 . 1 1 75 75 ASP HB2 H 1 2.663 0.002 . . . . . . . 75 ASP HB2 . 27240 1 835 . 1 1 75 75 ASP HB3 H 1 2.435 0.001 . . . . . . . 75 ASP HB3 . 27240 1 836 . 1 1 75 75 ASP C C 13 174.652 0.000 . . . . . . . 75 ASP C . 27240 1 837 . 1 1 75 75 ASP CA C 13 52.592 0.078 . . . . . . . 75 ASP CA . 27240 1 838 . 1 1 75 75 ASP CB C 13 45.712 0.048 . . . . . . . 75 ASP CB . 27240 1 839 . 1 1 75 75 ASP N N 15 115.965 0.048 . . . . . . . 75 ASP N . 27240 1 840 . 1 1 76 76 LEU H H 1 7.804 0.003 . . . . . . . 76 LEU H . 27240 1 841 . 1 1 76 76 LEU HA H 1 4.465 0.002 . . . . . . . 76 LEU HA . 27240 1 842 . 1 1 76 76 LEU HB2 H 1 1.554 0.001 . . . . . . . 76 LEU HB2 . 27240 1 843 . 1 1 76 76 LEU HB3 H 1 1.554 0.001 . . . . . . . 76 LEU HB3 . 27240 1 844 . 1 1 76 76 LEU HG H 1 1.830 0.001 . . . . . . . 76 LEU HG . 27240 1 845 . 1 1 76 76 LEU HD11 H 1 0.887 0.001 . . . . . . . 76 LEU MD1 . 27240 1 846 . 1 1 76 76 LEU HD12 H 1 0.887 0.001 . . . . . . . 76 LEU MD1 . 27240 1 847 . 1 1 76 76 LEU HD13 H 1 0.887 0.001 . . . . . . . 76 LEU MD1 . 27240 1 848 . 1 1 76 76 LEU HD21 H 1 0.811 0.001 . . . . . . . 76 LEU MD2 . 27240 1 849 . 1 1 76 76 LEU HD22 H 1 0.811 0.001 . . . . . . . 76 LEU MD2 . 27240 1 850 . 1 1 76 76 LEU HD23 H 1 0.811 0.001 . . . . . . . 76 LEU MD2 . 27240 1 851 . 1 1 76 76 LEU C C 13 177.419 0.000 . . . . . . . 76 LEU C . 27240 1 852 . 1 1 76 76 LEU CA C 13 54.740 0.048 . . . . . . . 76 LEU CA . 27240 1 853 . 1 1 76 76 LEU CB C 13 43.015 0.064 . . . . . . . 76 LEU CB . 27240 1 854 . 1 1 76 76 LEU CG C 13 27.290 0.072 . . . . . . . 76 LEU CG . 27240 1 855 . 1 1 76 76 LEU CD1 C 13 25.629 0.120 . . . . . . . 76 LEU CD1 . 27240 1 856 . 1 1 76 76 LEU CD2 C 13 23.544 0.075 . . . . . . . 76 LEU CD2 . 27240 1 857 . 1 1 76 76 LEU N N 15 120.152 0.050 . . . . . . . 76 LEU N . 27240 1 858 . 1 1 77 77 CYS H H 1 8.662 0.028 . . . . . . . 77 CYS H . 27240 1 859 . 1 1 77 77 CYS HA H 1 4.724 0.003 . . . . . . . 77 CYS HA . 27240 1 860 . 1 1 77 77 CYS HB2 H 1 3.054 0.003 . . . . . . . 77 CYS HB2 . 27240 1 861 . 1 1 77 77 CYS HB3 H 1 2.802 0.003 . . . . . . . 77 CYS HB3 . 27240 1 862 . 1 1 77 77 CYS C C 13 173.645 0.000 . . . . . . . 77 CYS C . 27240 1 863 . 1 1 77 77 CYS CA C 13 56.074 0.035 . . . . . . . 77 CYS CA . 27240 1 864 . 1 1 77 77 CYS CB C 13 46.776 0.044 . . . . . . . 77 CYS CB . 27240 1 865 . 1 1 77 77 CYS N N 15 117.745 0.040 . . . . . . . 77 CYS N . 27240 1 866 . 1 1 78 78 ASP H H 1 8.797 0.003 . . . . . . . 78 ASP H . 27240 1 867 . 1 1 78 78 ASP HA H 1 4.610 0.004 . . . . . . . 78 ASP HA . 27240 1 868 . 1 1 78 78 ASP HB2 H 1 2.827 0.002 . . . . . . . 78 ASP HB2 . 27240 1 869 . 1 1 78 78 ASP HB3 H 1 1.915 0.001 . . . . . . . 78 ASP HB3 . 27240 1 870 . 1 1 78 78 ASP C C 13 172.776 0.000 . . . . . . . 78 ASP C . 27240 1 871 . 1 1 78 78 ASP CA C 13 53.143 0.045 . . . . . . . 78 ASP CA . 27240 1 872 . 1 1 78 78 ASP CB C 13 39.655 0.061 . . . . . . . 78 ASP CB . 27240 1 873 . 1 1 78 78 ASP N N 15 123.332 0.057 . . . . . . . 78 ASP N . 27240 1 874 . 1 1 79 79 ILE H H 1 7.262 0.006 . . . . . . . 79 ILE H . 27240 1 875 . 1 1 79 79 ILE HA H 1 4.479 0.002 . . . . . . . 79 ILE HA . 27240 1 876 . 1 1 79 79 ILE HB H 1 1.369 0.002 . . . . . . . 79 ILE HB . 27240 1 877 . 1 1 79 79 ILE HG12 H 1 1.097 0.002 . . . . . . . 79 ILE HG12 . 27240 1 878 . 1 1 79 79 ILE HG13 H 1 0.877 0.004 . . . . . . . 79 ILE HG13 . 27240 1 879 . 1 1 79 79 ILE HG21 H 1 0.942 0.002 . . . . . . . 79 ILE MG . 27240 1 880 . 1 1 79 79 ILE HG22 H 1 0.942 0.002 . . . . . . . 79 ILE MG . 27240 1 881 . 1 1 79 79 ILE HG23 H 1 0.942 0.002 . . . . . . . 79 ILE MG . 27240 1 882 . 1 1 79 79 ILE HD11 H 1 0.221 0.001 . . . . . . . 79 ILE MD . 27240 1 883 . 1 1 79 79 ILE HD12 H 1 0.221 0.001 . . . . . . . 79 ILE MD . 27240 1 884 . 1 1 79 79 ILE HD13 H 1 0.221 0.001 . . . . . . . 79 ILE MD . 27240 1 885 . 1 1 79 79 ILE CA C 13 57.385 0.086 . . . . . . . 79 ILE CA . 27240 1 886 . 1 1 79 79 ILE CB C 13 43.220 0.034 . . . . . . . 79 ILE CB . 27240 1 887 . 1 1 79 79 ILE CG1 C 13 27.750 0.067 . . . . . . . 79 ILE CG1 . 27240 1 888 . 1 1 79 79 ILE CG2 C 13 18.071 0.100 . . . . . . . 79 ILE CG2 . 27240 1 889 . 1 1 79 79 ILE CD1 C 13 15.526 0.071 . . . . . . . 79 ILE CD1 . 27240 1 890 . 1 1 79 79 ILE N N 15 124.191 0.073 . . . . . . . 79 ILE N . 27240 1 891 . 1 1 80 80 PRO HA H 1 4.556 0.003 . . . . . . . 80 PRO HA . 27240 1 892 . 1 1 80 80 PRO HB2 H 1 2.231 0.002 . . . . . . . 80 PRO HB2 . 27240 1 893 . 1 1 80 80 PRO HB3 H 1 1.792 0.002 . . . . . . . 80 PRO HB3 . 27240 1 894 . 1 1 80 80 PRO HG2 H 1 2.034 0.001 . . . . . . . 80 PRO HG2 . 27240 1 895 . 1 1 80 80 PRO HG3 H 1 1.981 0.002 . . . . . . . 80 PRO HG3 . 27240 1 896 . 1 1 80 80 PRO HD2 H 1 3.841 0.002 . . . . . . . 80 PRO HD2 . 27240 1 897 . 1 1 80 80 PRO HD3 H 1 3.796 0.001 . . . . . . . 80 PRO HD3 . 27240 1 898 . 1 1 80 80 PRO C C 13 176.153 0.000 . . . . . . . 80 PRO C . 27240 1 899 . 1 1 80 80 PRO CA C 13 62.466 0.025 . . . . . . . 80 PRO CA . 27240 1 900 . 1 1 80 80 PRO CB C 13 32.239 0.074 . . . . . . . 80 PRO CB . 27240 1 901 . 1 1 80 80 PRO CG C 13 27.377 0.093 . . . . . . . 80 PRO CG . 27240 1 902 . 1 1 80 80 PRO CD C 13 50.880 0.049 . . . . . . . 80 PRO CD . 27240 1 903 . 1 1 81 81 ALA H H 1 8.334 0.004 . . . . . . . 81 ALA H . 27240 1 904 . 1 1 81 81 ALA HA H 1 3.665 0.007 . . . . . . . 81 ALA HA . 27240 1 905 . 1 1 81 81 ALA HB1 H 1 1.162 0.001 . . . . . . . 81 ALA MB . 27240 1 906 . 1 1 81 81 ALA HB2 H 1 1.162 0.001 . . . . . . . 81 ALA MB . 27240 1 907 . 1 1 81 81 ALA HB3 H 1 1.162 0.001 . . . . . . . 81 ALA MB . 27240 1 908 . 1 1 81 81 ALA C C 13 180.034 0.026 . . . . . . . 81 ALA C . 27240 1 909 . 1 1 81 81 ALA CA C 13 50.923 0.041 . . . . . . . 81 ALA CA . 27240 1 910 . 1 1 81 81 ALA CB C 13 18.581 0.036 . . . . . . . 81 ALA CB . 27240 1 911 . 1 1 81 81 ALA N N 15 124.244 0.061 . . . . . . . 81 ALA N . 27240 1 912 . 1 1 82 82 CYS H H 1 8.925 0.003 . . . . . . . 82 CYS H . 27240 1 913 . 1 1 82 82 CYS HA H 1 4.421 0.005 . . . . . . . 82 CYS HA . 27240 1 914 . 1 1 82 82 CYS HB2 H 1 3.210 0.004 . . . . . . . 82 CYS HB2 . 27240 1 915 . 1 1 82 82 CYS HB3 H 1 2.645 0.002 . . . . . . . 82 CYS HB3 . 27240 1 916 . 1 1 82 82 CYS C C 13 175.242 0.000 . . . . . . . 82 CYS C . 27240 1 917 . 1 1 82 82 CYS CA C 13 54.946 0.043 . . . . . . . 82 CYS CA . 27240 1 918 . 1 1 82 82 CYS CB C 13 39.497 0.073 . . . . . . . 82 CYS CB . 27240 1 919 . 1 1 82 82 CYS N N 15 122.413 0.087 . . . . . . . 82 CYS N . 27240 1 920 . 1 1 83 83 ASP H H 1 8.586 0.008 . . . . . . . 83 ASP H . 27240 1 921 . 1 1 83 83 ASP HA H 1 4.624 0.003 . . . . . . . 83 ASP HA . 27240 1 922 . 1 1 83 83 ASP HB2 H 1 2.706 0.003 . . . . . . . 83 ASP HB2 . 27240 1 923 . 1 1 83 83 ASP HB3 H 1 2.632 0.002 . . . . . . . 83 ASP HB3 . 27240 1 924 . 1 1 83 83 ASP C C 13 175.056 0.000 . . . . . . . 83 ASP C . 27240 1 925 . 1 1 83 83 ASP CA C 13 54.411 0.093 . . . . . . . 83 ASP CA . 27240 1 926 . 1 1 83 83 ASP CB C 13 41.114 0.080 . . . . . . . 83 ASP CB . 27240 1 927 . 1 1 83 83 ASP N N 15 121.141 0.058 . . . . . . . 83 ASP N . 27240 1 stop_ save_