data_30024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30024 _Entry.Title ; Structural basis for therapeutic inhibition of complement C5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-25 _Entry.Accession_date 2016-02-25 _Entry.Last_release_date 2016-08-05 _Entry.Original_release_date 2016-08-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 D. Sheppard D. . . . 30024 2 S. Lea S. . . . 30024 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RaCI . 30024 'STRUCTURE FROM CYANA 3.96' . 30024 'blood clotting' . 30024 'complement inhibitor' . 30024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 30024 '15N chemical shifts' 62 30024 '1H chemical shifts' 405 30024 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 . . 2016-08-05 2016-02-25 update author 'update chemical shifts, etc.' 30024 1 . . 2016-07-13 2016-02-25 original author 'original release' 30024 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5IEC 'BMRB Entry Tracking System' 30024 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30024 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nsmb.3196 _Citation.PubMed_ID 27018802 _Citation.Full_citation . _Citation.Title ; Structural basis for therapeutic inhibition of complement C5. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 378 _Citation.Page_last 386 _Citation.Year 2016 _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 M. Jore M. M. . . 30024 1 2 S. Johnson S. . . . 30024 1 3 D. Sheppard D. . . . 30024 1 4 N. Barber N. M. . . 30024 1 5 Y. Li Y. I. . . 30024 1 6 M. Nunn M. A. . . 30024 1 7 H. Elmlund H. . . . 30024 1 8 S. Lea S. M. . . 30024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30024 _Assembly.ID 1 _Assembly.Name RaCI2 _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 entity_1 1 $entity_1 A A yes . . . . . . 30024 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 41 41 SG . . 35 CYS SG . . 59 CYS SG 30024 1 2 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 43 43 SG . . 40 CYS SG . . 61 CYS SG 30024 1 3 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 58 58 SG . . 55 CYS SG . . 76 CYS SG 30024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30024 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPMEEANTTPISVKDQCANV TCRRTVDNRGKRHIDGCPPG CLCVLKGPDSKDNLDGTCYL LATTPKSTTT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7476.488 _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 19 GLY . 30024 1 2 20 PRO . 30024 1 3 21 MET . 30024 1 4 22 GLU . 30024 1 5 23 GLU . 30024 1 6 24 ALA . 30024 1 7 25 ASN . 30024 1 8 26 THR . 30024 1 9 27 THR . 30024 1 10 28 PRO . 30024 1 11 29 ILE . 30024 1 12 30 SER . 30024 1 13 31 VAL . 30024 1 14 32 LYS . 30024 1 15 33 ASP . 30024 1 16 34 GLN . 30024 1 17 35 CYS . 30024 1 18 36 ALA . 30024 1 19 37 ASN . 30024 1 20 38 VAL . 30024 1 21 39 THR . 30024 1 22 40 CYS . 30024 1 23 41 ARG . 30024 1 24 42 ARG . 30024 1 25 43 THR . 30024 1 26 44 VAL . 30024 1 27 45 ASP . 30024 1 28 46 ASN . 30024 1 29 47 ARG . 30024 1 30 48 GLY . 30024 1 31 49 LYS . 30024 1 32 50 ARG . 30024 1 33 51 HIS . 30024 1 34 52 ILE . 30024 1 35 53 ASP . 30024 1 36 54 GLY . 30024 1 37 55 CYS . 30024 1 38 56 PRO . 30024 1 39 57 PRO . 30024 1 40 58 GLY . 30024 1 41 59 CYS . 30024 1 42 60 LEU . 30024 1 43 61 CYS . 30024 1 44 62 VAL . 30024 1 45 63 LEU . 30024 1 46 64 LYS . 30024 1 47 65 GLY . 30024 1 48 66 PRO . 30024 1 49 67 ASP . 30024 1 50 68 SER . 30024 1 51 69 LYS . 30024 1 52 70 ASP . 30024 1 53 71 ASN . 30024 1 54 72 LEU . 30024 1 55 73 ASP . 30024 1 56 74 GLY . 30024 1 57 75 THR . 30024 1 58 76 CYS . 30024 1 59 77 TYR . 30024 1 60 78 LEU . 30024 1 61 79 LEU . 30024 1 62 80 ALA . 30024 1 63 81 THR . 30024 1 64 82 THR . 30024 1 65 83 PRO . 30024 1 66 84 LYS . 30024 1 67 85 SER . 30024 1 68 86 THR . 30024 1 69 87 THR . 30024 1 70 88 THR . 30024 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 30024 1 . PRO 2 2 30024 1 . MET 3 3 30024 1 . GLU 4 4 30024 1 . GLU 5 5 30024 1 . ALA 6 6 30024 1 . ASN 7 7 30024 1 . THR 8 8 30024 1 . THR 9 9 30024 1 . PRO 10 10 30024 1 . ILE 11 11 30024 1 . SER 12 12 30024 1 . VAL 13 13 30024 1 . LYS 14 14 30024 1 . ASP 15 15 30024 1 . GLN 16 16 30024 1 . CYS 17 17 30024 1 . ALA 18 18 30024 1 . ASN 19 19 30024 1 . VAL 20 20 30024 1 . THR 21 21 30024 1 . CYS 22 22 30024 1 . ARG 23 23 30024 1 . ARG 24 24 30024 1 . THR 25 25 30024 1 . VAL 26 26 30024 1 . ASP 27 27 30024 1 . ASN 28 28 30024 1 . ARG 29 29 30024 1 . GLY 30 30 30024 1 . LYS 31 31 30024 1 . ARG 32 32 30024 1 . HIS 33 33 30024 1 . ILE 34 34 30024 1 . ASP 35 35 30024 1 . GLY 36 36 30024 1 . CYS 37 37 30024 1 . PRO 38 38 30024 1 . PRO 39 39 30024 1 . GLY 40 40 30024 1 . CYS 41 41 30024 1 . LEU 42 42 30024 1 . CYS 43 43 30024 1 . VAL 44 44 30024 1 . LEU 45 45 30024 1 . LYS 46 46 30024 1 . GLY 47 47 30024 1 . PRO 48 48 30024 1 . ASP 49 49 30024 1 . SER 50 50 30024 1 . LYS 51 51 30024 1 . ASP 52 52 30024 1 . ASN 53 53 30024 1 . LEU 54 54 30024 1 . ASP 55 55 30024 1 . GLY 56 56 30024 1 . THR 57 57 30024 1 . CYS 58 58 30024 1 . TYR 59 59 30024 1 . LEU 60 60 30024 1 . LEU 61 61 30024 1 . ALA 62 62 30024 1 . THR 63 63 30024 1 . THR 64 64 30024 1 . PRO 65 65 30024 1 . LYS 66 66 30024 1 . SER 67 67 30024 1 . THR 68 68 30024 1 . THR 69 69 30024 1 . THR 70 70 30024 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 30024 _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 $entity_1 . 34631 organism . 'Rhipicephalus appendiculatus' 'mites & ticks' . . Eukaryota Metazoa Rhipicephalus appendiculatus . . . . . . . . . . . . . 30024 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 30024 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30024 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30024 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '330 uM [U-100% 13C] [U-100% 15N] RaCI2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RaCI2 '[U-100% 13C] [U-100% 15N]' . . 1 $entity_1 . . 330 . . uM . . . . 30024 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 30024 _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' 162.7 . mM 30024 1 pH 7.4 . pH 30024 1 pressure 1 . atm 30024 1 temperature 298 . K 30024 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30024 _Software.ID 1 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30024 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30024 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30024 _Software.ID 2 _Software.Name CYANA _Software.Version 3.97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30024 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30024 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30024 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30024 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30024 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30024 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30024 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30024 4 'peak picking' 30024 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30024 _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 NMR_spectrometer_1 Bruker AvanceII . 500 . . . 30024 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 30024 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 4 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 7 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 10 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30024 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30024 _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 0.000 internal indirect 0.25144953 . . . . . 30024 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30024 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30024 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30024 _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 $chem_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 3 '3D CBCA(CO)NH' . . . 30024 1 4 '3D CBCANH' . . . 30024 1 5 '3D HNCO' . . . 30024 1 6 '3D HCCH-TOCSY' . . . 30024 1 7 '3D HNCA' . . . 30024 1 8 '3D HN(CO)CA' . . . 30024 1 9 '3D HBHA(CO)NH' . . . 30024 1 10 '3D CC(CO)NH' . . . 30024 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 30024 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.700 . . . . . . A 19 GLY H . 30024 1 2 . 1 1 1 1 GLY HA2 H 1 3.775 . . . . . . A 19 GLY HA2 . 30024 1 3 . 1 1 1 1 GLY HA3 H 1 4.146 . . . . . . A 19 GLY HA3 . 30024 1 4 . 1 1 1 1 GLY CA C 13 44.097 . . . . . . A 19 GLY CA . 30024 1 5 . 1 1 1 1 GLY N N 15 107.040 . . . . . . A 19 GLY N . 30024 1 6 . 1 1 2 2 PRO HA H 1 4.297 . . . . . . A 20 PRO HA . 30024 1 7 . 1 1 2 2 PRO HB2 H 1 2.209 . . . . . . A 20 PRO HB2 . 30024 1 8 . 1 1 2 2 PRO HB3 H 1 1.837 . . . . . . A 20 PRO HB3 . 30024 1 9 . 1 1 2 2 PRO HG2 H 1 1.915 . . . . . . A 20 PRO HG2 . 30024 1 10 . 1 1 2 2 PRO HG3 H 1 1.915 . . . . . . A 20 PRO HG3 . 30024 1 11 . 1 1 2 2 PRO HD2 H 1 3.439 . . . . . . A 20 PRO HD2 . 30024 1 12 . 1 1 2 2 PRO HD3 H 1 3.439 . . . . . . A 20 PRO HD3 . 30024 1 13 . 1 1 2 2 PRO CA C 13 63.557 . . . . . . A 20 PRO CA . 30024 1 14 . 1 1 2 2 PRO CB C 13 32.422 . . . . . . A 20 PRO CB . 30024 1 15 . 1 1 2 2 PRO CG C 13 27.226 . . . . . . A 20 PRO CG . 30024 1 16 . 1 1 2 2 PRO CD C 13 49.597 . . . . . . A 20 PRO CD . 30024 1 17 . 1 1 3 3 MET H H 1 8.564 . . . . . . A 21 MET H . 30024 1 18 . 1 1 3 3 MET HA H 1 4.282 . . . . . . A 21 MET HA . 30024 1 19 . 1 1 3 3 MET HB2 H 1 1.740 . . . . . . A 21 MET HB2 . 30024 1 20 . 1 1 3 3 MET HB3 H 1 1.740 . . . . . . A 21 MET HB3 . 30024 1 21 . 1 1 3 3 MET HG2 H 1 2.152 . . . . . . A 21 MET HG2 . 30024 1 22 . 1 1 3 3 MET HG3 H 1 2.152 . . . . . . A 21 MET HG3 . 30024 1 23 . 1 1 3 3 MET CA C 13 56.030 . . . . . . A 21 MET CA . 30024 1 24 . 1 1 3 3 MET CB C 13 32.373 . . . . . . A 21 MET CB . 30024 1 25 . 1 1 3 3 MET CG C 13 36.206 . . . . . . A 21 MET CG . 30024 1 26 . 1 1 3 3 MET N N 15 119.539 . . . . . . A 21 MET N . 30024 1 27 . 1 1 4 4 GLU H H 1 8.211 . . . . . . A 22 GLU H . 30024 1 28 . 1 1 4 4 GLU HA H 1 4.271 . . . . . . A 22 GLU HA . 30024 1 29 . 1 1 4 4 GLU HB2 H 1 1.850 . . . . . . A 22 GLU HB2 . 30024 1 30 . 1 1 4 4 GLU HB3 H 1 1.850 . . . . . . A 22 GLU HB3 . 30024 1 31 . 1 1 4 4 GLU HG2 H 1 2.409 . . . . . . A 22 GLU HG2 . 30024 1 32 . 1 1 4 4 GLU HG3 H 1 2.409 . . . . . . A 22 GLU HG3 . 30024 1 33 . 1 1 4 4 GLU CA C 13 56.064 . . . . . . A 22 GLU CA . 30024 1 34 . 1 1 4 4 GLU CB C 13 30.113 . . . . . . A 22 GLU CB . 30024 1 35 . 1 1 4 4 GLU CG C 13 41.530 . . . . . . A 22 GLU CG . 30024 1 36 . 1 1 4 4 GLU N N 15 121.220 . . . . . . A 22 GLU N . 30024 1 37 . 1 1 5 5 GLU H H 1 8.182 . . . . . . A 23 GLU H . 30024 1 38 . 1 1 5 5 GLU HA H 1 4.126 . . . . . . A 23 GLU HA . 30024 1 39 . 1 1 5 5 GLU HB2 H 1 1.854 . . . . . . A 23 GLU HB2 . 30024 1 40 . 1 1 5 5 GLU HB3 H 1 1.854 . . . . . . A 23 GLU HB3 . 30024 1 41 . 1 1 5 5 GLU HG2 H 1 2.120 . . . . . . A 23 GLU HG2 . 30024 1 42 . 1 1 5 5 GLU HG3 H 1 2.120 . . . . . . A 23 GLU HG3 . 30024 1 43 . 1 1 5 5 GLU CA C 13 57.064 . . . . . . A 23 GLU CA . 30024 1 44 . 1 1 5 5 GLU CB C 13 30.404 . . . . . . A 23 GLU CB . 30024 1 45 . 1 1 5 5 GLU CG C 13 36.230 . . . . . . A 23 GLU CG . 30024 1 46 . 1 1 5 5 GLU N N 15 121.465 . . . . . . A 23 GLU N . 30024 1 47 . 1 1 6 6 ALA H H 1 8.133 . . . . . . A 24 ALA H . 30024 1 48 . 1 1 6 6 ALA HA H 1 4.176 . . . . . . A 24 ALA HA . 30024 1 49 . 1 1 6 6 ALA HB1 H 1 1.221 . . . . . . A 24 ALA HB1 . 30024 1 50 . 1 1 6 6 ALA HB2 H 1 1.221 . . . . . . A 24 ALA HB2 . 30024 1 51 . 1 1 6 6 ALA HB3 H 1 1.221 . . . . . . A 24 ALA HB3 . 30024 1 52 . 1 1 6 6 ALA CA C 13 52.591 . . . . . . A 24 ALA CA . 30024 1 53 . 1 1 6 6 ALA CB C 13 18.780 . . . . . . A 24 ALA CB . 30024 1 54 . 1 1 6 6 ALA N N 15 124.328 . . . . . . A 24 ALA N . 30024 1 55 . 1 1 7 7 ASN H H 1 8.269 . . . . . . A 25 ASN H . 30024 1 56 . 1 1 7 7 ASN HA H 1 4.657 . . . . . . A 25 ASN HA . 30024 1 57 . 1 1 7 7 ASN HB2 H 1 2.698 . . . . . . A 25 ASN HB2 . 30024 1 58 . 1 1 7 7 ASN HB3 H 1 2.610 . . . . . . A 25 ASN HB3 . 30024 1 59 . 1 1 7 7 ASN CA C 13 52.980 . . . . . . A 25 ASN CA . 30024 1 60 . 1 1 7 7 ASN CB C 13 38.822 . . . . . . A 25 ASN CB . 30024 1 61 . 1 1 7 7 ASN N N 15 117.788 . . . . . . A 25 ASN N . 30024 1 62 . 1 1 8 8 THR H H 1 8.024 . . . . . . A 26 THR H . 30024 1 63 . 1 1 8 8 THR HA H 1 4.259 . . . . . . A 26 THR HA . 30024 1 64 . 1 1 8 8 THR HG21 H 1 0.944 . . . . . . A 26 THR HG21 . 30024 1 65 . 1 1 8 8 THR HG22 H 1 0.944 . . . . . . A 26 THR HG22 . 30024 1 66 . 1 1 8 8 THR HG23 H 1 0.944 . . . . . . A 26 THR HG23 . 30024 1 67 . 1 1 8 8 THR CA C 13 61.560 . . . . . . A 26 THR CA . 30024 1 68 . 1 1 8 8 THR CB C 13 69.684 . . . . . . A 26 THR CB . 30024 1 69 . 1 1 8 8 THR CG2 C 13 21.840 . . . . . . A 26 THR CG2 . 30024 1 70 . 1 1 8 8 THR N N 15 114.056 . . . . . . A 26 THR N . 30024 1 71 . 1 1 9 9 THR H H 1 8.113 . . . . . . A 27 THR H . 30024 1 72 . 1 1 9 9 THR HA H 1 4.300 . . . . . . A 27 THR HA . 30024 1 73 . 1 1 9 9 THR HG21 H 1 1.100 . . . . . . A 27 THR HG21 . 30024 1 74 . 1 1 9 9 THR HG22 H 1 1.100 . . . . . . A 27 THR HG22 . 30024 1 75 . 1 1 9 9 THR HG23 H 1 1.100 . . . . . . A 27 THR HG23 . 30024 1 76 . 1 1 9 9 THR CA C 13 61.540 . . . . . . A 27 THR CA . 30024 1 77 . 1 1 9 9 THR CB C 13 69.685 . . . . . . A 27 THR CB . 30024 1 78 . 1 1 9 9 THR CG2 C 13 21.630 . . . . . . A 27 THR CG2 . 30024 1 79 . 1 1 9 9 THR N N 15 116.359 . . . . . . A 27 THR N . 30024 1 80 . 1 1 10 10 PRO HA H 1 4.310 . . . . . . A 28 PRO HA . 30024 1 81 . 1 1 10 10 PRO HB2 H 1 1.813 . . . . . . A 28 PRO HB2 . 30024 1 82 . 1 1 10 10 PRO HB3 H 1 1.813 . . . . . . A 28 PRO HB3 . 30024 1 83 . 1 1 10 10 PRO HG2 H 1 1.890 . . . . . . A 28 PRO HG2 . 30024 1 84 . 1 1 10 10 PRO HG3 H 1 1.890 . . . . . . A 28 PRO HG3 . 30024 1 85 . 1 1 10 10 PRO HD2 H 1 3.520 . . . . . . A 28 PRO HD2 . 30024 1 86 . 1 1 10 10 PRO HD3 H 1 3.520 . . . . . . A 28 PRO HD3 . 30024 1 87 . 1 1 10 10 PRO CA C 13 63.053 . . . . . . A 28 PRO CA . 30024 1 88 . 1 1 10 10 PRO CB C 13 32.232 . . . . . . A 28 PRO CB . 30024 1 89 . 1 1 10 10 PRO CG C 13 28.330 . . . . . . A 28 PRO CG . 30024 1 90 . 1 1 10 10 PRO CD C 13 49.800 . . . . . . A 28 PRO CD . 30024 1 91 . 1 1 11 11 ILE H H 1 8.169 . . . . . . A 29 ILE H . 30024 1 92 . 1 1 11 11 ILE HA H 1 4.015 . . . . . . A 29 ILE HA . 30024 1 93 . 1 1 11 11 ILE HB H 1 1.699 . . . . . . A 29 ILE HB . 30024 1 94 . 1 1 11 11 ILE HG12 H 1 1.357 . . . . . . A 29 ILE HG12 . 30024 1 95 . 1 1 11 11 ILE HG13 H 1 1.357 . . . . . . A 29 ILE HG13 . 30024 1 96 . 1 1 11 11 ILE HG21 H 1 1.072 . . . . . . A 29 ILE HG21 . 30024 1 97 . 1 1 11 11 ILE HG22 H 1 1.072 . . . . . . A 29 ILE HG22 . 30024 1 98 . 1 1 11 11 ILE HG23 H 1 1.072 . . . . . . A 29 ILE HG23 . 30024 1 99 . 1 1 11 11 ILE CA C 13 61.918 . . . . . . A 29 ILE CA . 30024 1 100 . 1 1 11 11 ILE CB C 13 38.865 . . . . . . A 29 ILE CB . 30024 1 101 . 1 1 11 11 ILE CG1 C 13 27.278 . . . . . . A 29 ILE CG1 . 30024 1 102 . 1 1 11 11 ILE CG2 C 13 17.347 . . . . . . A 29 ILE CG2 . 30024 1 103 . 1 1 11 11 ILE CD1 C 13 13.029 . . . . . . A 29 ILE CD1 . 30024 1 104 . 1 1 11 11 ILE N N 15 121.225 . . . . . . A 29 ILE N . 30024 1 105 . 1 1 12 12 SER H H 1 8.259 . . . . . . A 30 SER H . 30024 1 106 . 1 1 12 12 SER HA H 1 4.385 . . . . . . A 30 SER HA . 30024 1 107 . 1 1 12 12 SER HB2 H 1 3.700 . . . . . . A 30 SER HB2 . 30024 1 108 . 1 1 12 12 SER HB3 H 1 3.700 . . . . . . A 30 SER HB3 . 30024 1 109 . 1 1 12 12 SER CA C 13 58.230 . . . . . . A 30 SER CA . 30024 1 110 . 1 1 12 12 SER CB C 13 64.021 . . . . . . A 30 SER CB . 30024 1 111 . 1 1 12 12 SER N N 15 119.932 . . . . . . A 30 SER N . 30024 1 112 . 1 1 13 13 VAL H H 1 8.105 . . . . . . A 31 VAL H . 30024 1 113 . 1 1 13 13 VAL HA H 1 3.998 . . . . . . A 31 VAL HA . 30024 1 114 . 1 1 13 13 VAL HB H 1 1.955 . . . . . . A 31 VAL HB . 30024 1 115 . 1 1 13 13 VAL HG11 H 1 0.761 . . . . . . A 31 VAL HG11 . 30024 1 116 . 1 1 13 13 VAL HG12 H 1 0.761 . . . . . . A 31 VAL HG12 . 30024 1 117 . 1 1 13 13 VAL HG13 H 1 0.761 . . . . . . A 31 VAL HG13 . 30024 1 118 . 1 1 13 13 VAL HG21 H 1 0.806 . . . . . . A 31 VAL HG21 . 30024 1 119 . 1 1 13 13 VAL HG22 H 1 0.806 . . . . . . A 31 VAL HG22 . 30024 1 120 . 1 1 13 13 VAL HG23 H 1 0.806 . . . . . . A 31 VAL HG23 . 30024 1 121 . 1 1 13 13 VAL CA C 13 61.996 . . . . . . A 31 VAL CA . 30024 1 122 . 1 1 13 13 VAL CB C 13 32.796 . . . . . . A 31 VAL CB . 30024 1 123 . 1 1 13 13 VAL CG1 C 13 20.874 . . . . . . A 31 VAL CG1 . 30024 1 124 . 1 1 13 13 VAL CG2 C 13 20.505 . . . . . . A 31 VAL CG2 . 30024 1 125 . 1 1 13 13 VAL N N 15 122.463 . . . . . . A 31 VAL N . 30024 1 126 . 1 1 14 14 LYS H H 1 8.260 . . . . . . A 32 LYS H . 30024 1 127 . 1 1 14 14 LYS HA H 1 4.128 . . . . . . A 32 LYS HA . 30024 1 128 . 1 1 14 14 LYS HB2 H 1 1.609 . . . . . . A 32 LYS HB2 . 30024 1 129 . 1 1 14 14 LYS HB3 H 1 1.609 . . . . . . A 32 LYS HB3 . 30024 1 130 . 1 1 14 14 LYS HG2 H 1 1.340 . . . . . . A 32 LYS HG2 . 30024 1 131 . 1 1 14 14 LYS HG3 H 1 1.340 . . . . . . A 32 LYS HG3 . 30024 1 132 . 1 1 14 14 LYS HD2 H 1 1.580 . . . . . . A 32 LYS HD2 . 30024 1 133 . 1 1 14 14 LYS HD3 H 1 1.580 . . . . . . A 32 LYS HD3 . 30024 1 134 . 1 1 14 14 LYS HE2 H 1 2.830 . . . . . . A 32 LYS HE2 . 30024 1 135 . 1 1 14 14 LYS HE3 H 1 2.830 . . . . . . A 32 LYS HE3 . 30024 1 136 . 1 1 14 14 LYS CA C 13 56.329 . . . . . . A 32 LYS CA . 30024 1 137 . 1 1 14 14 LYS CB C 13 32.982 . . . . . . A 32 LYS CB . 30024 1 138 . 1 1 14 14 LYS CG C 13 25.030 . . . . . . A 32 LYS CG . 30024 1 139 . 1 1 14 14 LYS CD C 13 29.330 . . . . . . A 32 LYS CD . 30024 1 140 . 1 1 14 14 LYS CE C 13 42.430 . . . . . . A 32 LYS CE . 30024 1 141 . 1 1 14 14 LYS N N 15 125.130 . . . . . . A 32 LYS N . 30024 1 142 . 1 1 15 15 ASP H H 1 8.078 . . . . . . A 33 ASP H . 30024 1 143 . 1 1 15 15 ASP HA H 1 4.494 . . . . . . A 33 ASP HA . 30024 1 144 . 1 1 15 15 ASP HB2 H 1 2.704 . . . . . . A 33 ASP HB2 . 30024 1 145 . 1 1 15 15 ASP HB3 H 1 2.440 . . . . . . A 33 ASP HB3 . 30024 1 146 . 1 1 15 15 ASP CA C 13 53.562 . . . . . . A 33 ASP CA . 30024 1 147 . 1 1 15 15 ASP CB C 13 41.287 . . . . . . A 33 ASP CB . 30024 1 148 . 1 1 15 15 ASP N N 15 121.458 . . . . . . A 33 ASP N . 30024 1 149 . 1 1 17 17 CYS H H 1 8.772 . . . . . . A 35 CYS H . 30024 1 150 . 1 1 17 17 CYS HA H 1 4.082 . . . . . . A 35 CYS HA . 30024 1 151 . 1 1 17 17 CYS HB2 H 1 2.847 . . . . . . A 35 CYS HB2 . 30024 1 152 . 1 1 17 17 CYS HB3 H 1 2.379 . . . . . . A 35 CYS HB3 . 30024 1 153 . 1 1 17 17 CYS CA C 13 54.354 . . . . . . A 35 CYS CA . 30024 1 154 . 1 1 17 17 CYS CB C 13 39.462 . . . . . . A 35 CYS CB . 30024 1 155 . 1 1 17 17 CYS N N 15 118.951 . . . . . . A 35 CYS N . 30024 1 156 . 1 1 18 18 ALA H H 1 6.918 . . . . . . A 36 ALA H . 30024 1 157 . 1 1 18 18 ALA HA H 1 3.854 . . . . . . A 36 ALA HA . 30024 1 158 . 1 1 18 18 ALA HB1 H 1 1.130 . . . . . . A 36 ALA HB1 . 30024 1 159 . 1 1 18 18 ALA HB2 H 1 1.130 . . . . . . A 36 ALA HB2 . 30024 1 160 . 1 1 18 18 ALA HB3 H 1 1.130 . . . . . . A 36 ALA HB3 . 30024 1 161 . 1 1 18 18 ALA CA C 13 53.463 . . . . . . A 36 ALA CA . 30024 1 162 . 1 1 18 18 ALA CB C 13 18.551 . . . . . . A 36 ALA CB . 30024 1 163 . 1 1 18 18 ALA N N 15 118.852 . . . . . . A 36 ALA N . 30024 1 164 . 1 1 19 19 ASN H H 1 8.693 . . . . . . A 37 ASN H . 30024 1 165 . 1 1 19 19 ASN HA H 1 4.021 . . . . . . A 37 ASN HA . 30024 1 166 . 1 1 19 19 ASN HB2 H 1 2.836 . . . . . . A 37 ASN HB2 . 30024 1 167 . 1 1 19 19 ASN HB3 H 1 2.836 . . . . . . A 37 ASN HB3 . 30024 1 168 . 1 1 19 19 ASN CA C 13 54.316 . . . . . . A 37 ASN CA . 30024 1 169 . 1 1 19 19 ASN CB C 13 37.710 . . . . . . A 37 ASN CB . 30024 1 170 . 1 1 19 19 ASN N N 15 113.851 . . . . . . A 37 ASN N . 30024 1 171 . 1 1 20 20 VAL H H 1 7.818 . . . . . . A 38 VAL H . 30024 1 172 . 1 1 20 20 VAL HA H 1 4.017 . . . . . . A 38 VAL HA . 30024 1 173 . 1 1 20 20 VAL HB H 1 1.771 . . . . . . A 38 VAL HB . 30024 1 174 . 1 1 20 20 VAL HG11 H 1 0.736 . . . . . . A 38 VAL HG11 . 30024 1 175 . 1 1 20 20 VAL HG12 H 1 0.736 . . . . . . A 38 VAL HG12 . 30024 1 176 . 1 1 20 20 VAL HG13 H 1 0.736 . . . . . . A 38 VAL HG13 . 30024 1 177 . 1 1 20 20 VAL HG21 H 1 0.785 . . . . . . A 38 VAL HG21 . 30024 1 178 . 1 1 20 20 VAL HG22 H 1 0.785 . . . . . . A 38 VAL HG22 . 30024 1 179 . 1 1 20 20 VAL HG23 H 1 0.785 . . . . . . A 38 VAL HG23 . 30024 1 180 . 1 1 20 20 VAL CA C 13 62.842 . . . . . . A 38 VAL CA . 30024 1 181 . 1 1 20 20 VAL CB C 13 32.484 . . . . . . A 38 VAL CB . 30024 1 182 . 1 1 20 20 VAL CG1 C 13 22.072 . . . . . . A 38 VAL CG1 . 30024 1 183 . 1 1 20 20 VAL CG2 C 13 20.760 . . . . . . A 38 VAL CG2 . 30024 1 184 . 1 1 20 20 VAL N N 15 122.369 . . . . . . A 38 VAL N . 30024 1 185 . 1 1 21 21 THR H H 1 8.101 . . . . . . A 39 THR H . 30024 1 186 . 1 1 21 21 THR HA H 1 4.575 . . . . . . A 39 THR HA . 30024 1 187 . 1 1 21 21 THR HG21 H 1 1.106 . . . . . . A 39 THR HG21 . 30024 1 188 . 1 1 21 21 THR HG22 H 1 1.106 . . . . . . A 39 THR HG22 . 30024 1 189 . 1 1 21 21 THR HG23 H 1 1.106 . . . . . . A 39 THR HG23 . 30024 1 190 . 1 1 21 21 THR CA C 13 61.198 . . . . . . A 39 THR CA . 30024 1 191 . 1 1 21 21 THR CB C 13 70.688 . . . . . . A 39 THR CB . 30024 1 192 . 1 1 21 21 THR CG2 C 13 21.530 . . . . . . A 39 THR CG2 . 30024 1 193 . 1 1 21 21 THR N N 15 118.128 . . . . . . A 39 THR N . 30024 1 194 . 1 1 22 22 CYS H H 1 7.645 . . . . . . A 40 CYS H . 30024 1 195 . 1 1 22 22 CYS HA H 1 5.087 . . . . . . A 40 CYS HA . 30024 1 196 . 1 1 22 22 CYS HB2 H 1 3.549 . . . . . . A 40 CYS HB2 . 30024 1 197 . 1 1 22 22 CYS HB3 H 1 2.699 . . . . . . A 40 CYS HB3 . 30024 1 198 . 1 1 22 22 CYS CA C 13 54.465 . . . . . . A 40 CYS CA . 30024 1 199 . 1 1 22 22 CYS CB C 13 52.719 . . . . . . A 40 CYS CB . 30024 1 200 . 1 1 22 22 CYS N N 15 113.689 . . . . . . A 40 CYS N . 30024 1 201 . 1 1 23 23 ARG H H 1 8.715 . . . . . . A 41 ARG H . 30024 1 202 . 1 1 23 23 ARG HA H 1 4.982 . . . . . . A 41 ARG HA . 30024 1 203 . 1 1 23 23 ARG HB2 H 1 1.830 . . . . . . A 41 ARG HB2 . 30024 1 204 . 1 1 23 23 ARG HB3 H 1 1.698 . . . . . . A 41 ARG HB3 . 30024 1 205 . 1 1 23 23 ARG HG2 H 1 1.478 . . . . . . A 41 ARG HG2 . 30024 1 206 . 1 1 23 23 ARG HG3 H 1 1.392 . . . . . . A 41 ARG HG3 . 30024 1 207 . 1 1 23 23 ARG HD2 H 1 2.964 . . . . . . A 41 ARG HD2 . 30024 1 208 . 1 1 23 23 ARG HD3 H 1 2.964 . . . . . . A 41 ARG HD3 . 30024 1 209 . 1 1 23 23 ARG CA C 13 55.325 . . . . . . A 41 ARG CA . 30024 1 210 . 1 1 23 23 ARG CB C 13 33.309 . . . . . . A 41 ARG CB . 30024 1 211 . 1 1 23 23 ARG CG C 13 27.030 . . . . . . A 41 ARG CG . 30024 1 212 . 1 1 23 23 ARG CD C 13 42.230 . . . . . . A 41 ARG CD . 30024 1 213 . 1 1 23 23 ARG N N 15 116.564 . . . . . . A 41 ARG N . 30024 1 214 . 1 1 24 24 ARG H H 1 9.152 . . . . . . A 42 ARG H . 30024 1 215 . 1 1 24 24 ARG HA H 1 5.458 . . . . . . A 42 ARG HA . 30024 1 216 . 1 1 24 24 ARG HB2 H 1 1.472 . . . . . . A 42 ARG HB2 . 30024 1 217 . 1 1 24 24 ARG HB3 H 1 1.472 . . . . . . A 42 ARG HB3 . 30024 1 218 . 1 1 24 24 ARG HG2 H 1 1.937 . . . . . . A 42 ARG HG2 . 30024 1 219 . 1 1 24 24 ARG HG3 H 1 1.937 . . . . . . A 42 ARG HG3 . 30024 1 220 . 1 1 24 24 ARG HD2 H 1 2.940 . . . . . . A 42 ARG HD2 . 30024 1 221 . 1 1 24 24 ARG HD3 H 1 2.940 . . . . . . A 42 ARG HD3 . 30024 1 222 . 1 1 24 24 ARG CA C 13 54.500 . . . . . . A 42 ARG CA . 30024 1 223 . 1 1 24 24 ARG CB C 13 33.704 . . . . . . A 42 ARG CB . 30024 1 224 . 1 1 24 24 ARG CG C 13 33.930 . . . . . . A 42 ARG CG . 30024 1 225 . 1 1 24 24 ARG CD C 13 43.230 . . . . . . A 42 ARG CD . 30024 1 226 . 1 1 24 24 ARG N N 15 124.024 . . . . . . A 42 ARG N . 30024 1 227 . 1 1 25 25 THR H H 1 8.769 . . . . . . A 43 THR H . 30024 1 228 . 1 1 25 25 THR HA H 1 4.768 . . . . . . A 43 THR HA . 30024 1 229 . 1 1 25 25 THR HG21 H 1 0.976 . . . . . . A 43 THR HG21 . 30024 1 230 . 1 1 25 25 THR HG22 H 1 0.976 . . . . . . A 43 THR HG22 . 30024 1 231 . 1 1 25 25 THR HG23 H 1 0.976 . . . . . . A 43 THR HG23 . 30024 1 232 . 1 1 25 25 THR CA C 13 59.586 . . . . . . A 43 THR CA . 30024 1 233 . 1 1 25 25 THR CB C 13 71.932 . . . . . . A 43 THR CB . 30024 1 234 . 1 1 25 25 THR CG2 C 13 22.030 . . . . . . A 43 THR CG2 . 30024 1 235 . 1 1 25 25 THR N N 15 117.415 . . . . . . A 43 THR N . 30024 1 236 . 1 1 26 26 VAL H H 1 8.223 . . . . . . A 44 VAL H . 30024 1 237 . 1 1 26 26 VAL HA H 1 4.843 . . . . . . A 44 VAL HA . 30024 1 238 . 1 1 26 26 VAL HB H 1 1.992 . . . . . . A 44 VAL HB . 30024 1 239 . 1 1 26 26 VAL HG11 H 1 0.866 . . . . . . A 44 VAL HG11 . 30024 1 240 . 1 1 26 26 VAL HG12 H 1 0.866 . . . . . . A 44 VAL HG12 . 30024 1 241 . 1 1 26 26 VAL HG13 H 1 0.866 . . . . . . A 44 VAL HG13 . 30024 1 242 . 1 1 26 26 VAL HG21 H 1 0.718 . . . . . . A 44 VAL HG21 . 30024 1 243 . 1 1 26 26 VAL HG22 H 1 0.718 . . . . . . A 44 VAL HG22 . 30024 1 244 . 1 1 26 26 VAL HG23 H 1 0.718 . . . . . . A 44 VAL HG23 . 30024 1 245 . 1 1 26 26 VAL CA C 13 59.935 . . . . . . A 44 VAL CA . 30024 1 246 . 1 1 26 26 VAL CB C 13 34.579 . . . . . . A 44 VAL CB . 30024 1 247 . 1 1 26 26 VAL CG1 C 13 20.821 . . . . . . A 44 VAL CG1 . 30024 1 248 . 1 1 26 26 VAL CG2 C 13 17.926 . . . . . . A 44 VAL CG2 . 30024 1 249 . 1 1 26 26 VAL N N 15 117.994 . . . . . . A 44 VAL N . 30024 1 250 . 1 1 27 27 ASP H H 1 8.366 . . . . . . A 45 ASP H . 30024 1 251 . 1 1 27 27 ASP HA H 1 4.645 . . . . . . A 45 ASP HA . 30024 1 252 . 1 1 27 27 ASP HB2 H 1 2.571 . . . . . . A 45 ASP HB2 . 30024 1 253 . 1 1 27 27 ASP HB3 H 1 2.571 . . . . . . A 45 ASP HB3 . 30024 1 254 . 1 1 27 27 ASP CA C 13 52.408 . . . . . . A 45 ASP CA . 30024 1 255 . 1 1 27 27 ASP CB C 13 41.925 . . . . . . A 45 ASP CB . 30024 1 256 . 1 1 27 27 ASP N N 15 125.646 . . . . . . A 45 ASP N . 30024 1 257 . 1 1 28 28 ASN H H 1 8.410 . . . . . . A 46 ASN H . 30024 1 258 . 1 1 28 28 ASN HA H 1 5.031 . . . . . . A 46 ASN HA . 30024 1 259 . 1 1 28 28 ASN HB2 H 1 2.971 . . . . . . A 46 ASN HB2 . 30024 1 260 . 1 1 28 28 ASN HB3 H 1 2.971 . . . . . . A 46 ASN HB3 . 30024 1 261 . 1 1 28 28 ASN CA C 13 54.802 . . . . . . A 46 ASN CA . 30024 1 262 . 1 1 28 28 ASN CB C 13 37.535 . . . . . . A 46 ASN CB . 30024 1 263 . 1 1 28 28 ASN N N 15 115.466 . . . . . . A 46 ASN N . 30024 1 264 . 1 1 29 29 ARG H H 1 8.338 . . . . . . A 47 ARG H . 30024 1 265 . 1 1 29 29 ARG HA H 1 4.388 . . . . . . A 47 ARG HA . 30024 1 266 . 1 1 29 29 ARG HB2 H 1 1.868 . . . . . . A 47 ARG HB2 . 30024 1 267 . 1 1 29 29 ARG HB3 H 1 1.868 . . . . . . A 47 ARG HB3 . 30024 1 268 . 1 1 29 29 ARG HG2 H 1 1.540 . . . . . . A 47 ARG HG2 . 30024 1 269 . 1 1 29 29 ARG HG3 H 1 1.540 . . . . . . A 47 ARG HG3 . 30024 1 270 . 1 1 29 29 ARG HD2 H 1 3.052 . . . . . . A 47 ARG HD2 . 30024 1 271 . 1 1 29 29 ARG HD3 H 1 3.052 . . . . . . A 47 ARG HD3 . 30024 1 272 . 1 1 29 29 ARG CA C 13 54.956 . . . . . . A 47 ARG CA . 30024 1 273 . 1 1 29 29 ARG CB C 13 30.139 . . . . . . A 47 ARG CB . 30024 1 274 . 1 1 29 29 ARG CG C 13 29.045 . . . . . . A 47 ARG CG . 30024 1 275 . 1 1 29 29 ARG CD C 13 43.330 . . . . . . A 47 ARG CD . 30024 1 276 . 1 1 29 29 ARG N N 15 119.093 . . . . . . A 47 ARG N . 30024 1 277 . 1 1 30 30 GLY H H 1 8.020 . . . . . . A 48 GLY H . 30024 1 278 . 1 1 30 30 GLY HA2 H 1 3.438 . . . . . . A 48 GLY HA2 . 30024 1 279 . 1 1 30 30 GLY HA3 H 1 4.036 . . . . . . A 48 GLY HA3 . 30024 1 280 . 1 1 30 30 GLY CA C 13 45.496 . . . . . . A 48 GLY CA . 30024 1 281 . 1 1 30 30 GLY N N 15 108.336 . . . . . . A 48 GLY N . 30024 1 282 . 1 1 31 31 LYS H H 1 8.248 . . . . . . A 49 LYS H . 30024 1 283 . 1 1 31 31 LYS HA H 1 4.278 . . . . . . A 49 LYS HA . 30024 1 284 . 1 1 31 31 LYS HB2 H 1 1.767 . . . . . . A 49 LYS HB2 . 30024 1 285 . 1 1 31 31 LYS HB3 H 1 1.767 . . . . . . A 49 LYS HB3 . 30024 1 286 . 1 1 31 31 LYS HG2 H 1 1.490 . . . . . . A 49 LYS HG2 . 30024 1 287 . 1 1 31 31 LYS HG3 H 1 1.490 . . . . . . A 49 LYS HG3 . 30024 1 288 . 1 1 31 31 LYS HD2 H 1 1.690 . . . . . . A 49 LYS HD2 . 30024 1 289 . 1 1 31 31 LYS HD3 H 1 1.690 . . . . . . A 49 LYS HD3 . 30024 1 290 . 1 1 31 31 LYS HE2 H 1 3.050 . . . . . . A 49 LYS HE2 . 30024 1 291 . 1 1 31 31 LYS HE3 H 1 3.050 . . . . . . A 49 LYS HE3 . 30024 1 292 . 1 1 31 31 LYS CA C 13 55.041 . . . . . . A 49 LYS CA . 30024 1 293 . 1 1 31 31 LYS CB C 13 32.426 . . . . . . A 49 LYS CB . 30024 1 294 . 1 1 31 31 LYS CG C 13 29.130 . . . . . . A 49 LYS CG . 30024 1 295 . 1 1 31 31 LYS CD C 13 32.530 . . . . . . A 49 LYS CD . 30024 1 296 . 1 1 31 31 LYS CE C 13 43.490 . . . . . . A 49 LYS CE . 30024 1 297 . 1 1 31 31 LYS N N 15 122.311 . . . . . . A 49 LYS N . 30024 1 298 . 1 1 32 32 ARG H H 1 8.498 . . . . . . A 50 ARG H . 30024 1 299 . 1 1 32 32 ARG HA H 1 4.770 . . . . . . A 50 ARG HA . 30024 1 300 . 1 1 32 32 ARG HB2 H 1 1.652 . . . . . . A 50 ARG HB2 . 30024 1 301 . 1 1 32 32 ARG HB3 H 1 1.652 . . . . . . A 50 ARG HB3 . 30024 1 302 . 1 1 32 32 ARG HG2 H 1 1.508 . . . . . . A 50 ARG HG2 . 30024 1 303 . 1 1 32 32 ARG HG3 H 1 1.508 . . . . . . A 50 ARG HG3 . 30024 1 304 . 1 1 32 32 ARG HD2 H 1 2.830 . . . . . . A 50 ARG HD2 . 30024 1 305 . 1 1 32 32 ARG HD3 H 1 2.830 . . . . . . A 50 ARG HD3 . 30024 1 306 . 1 1 32 32 ARG CA C 13 55.819 . . . . . . A 50 ARG CA . 30024 1 307 . 1 1 32 32 ARG CB C 13 31.943 . . . . . . A 50 ARG CB . 30024 1 308 . 1 1 32 32 ARG CG C 13 29.030 . . . . . . A 50 ARG CG . 30024 1 309 . 1 1 32 32 ARG CD C 13 42.550 . . . . . . A 50 ARG CD . 30024 1 310 . 1 1 32 32 ARG N N 15 123.630 . . . . . . A 50 ARG N . 30024 1 311 . 1 1 34 34 ILE H H 1 8.542 . . . . . . A 52 ILE H . 30024 1 312 . 1 1 34 34 ILE HA H 1 4.799 . . . . . . A 52 ILE HA . 30024 1 313 . 1 1 34 34 ILE HB H 1 1.637 . . . . . . A 52 ILE HB . 30024 1 314 . 1 1 34 34 ILE HG12 H 1 1.380 . . . . . . A 52 ILE HG12 . 30024 1 315 . 1 1 34 34 ILE HG13 H 1 1.380 . . . . . . A 52 ILE HG13 . 30024 1 316 . 1 1 34 34 ILE HG21 H 1 0.865 . . . . . . A 52 ILE HG21 . 30024 1 317 . 1 1 34 34 ILE HG22 H 1 0.865 . . . . . . A 52 ILE HG22 . 30024 1 318 . 1 1 34 34 ILE HG23 H 1 0.865 . . . . . . A 52 ILE HG23 . 30024 1 319 . 1 1 34 34 ILE CA C 13 59.684 . . . . . . A 52 ILE CA . 30024 1 320 . 1 1 34 34 ILE CB C 13 39.155 . . . . . . A 52 ILE CB . 30024 1 321 . 1 1 34 34 ILE CG1 C 13 27.230 . . . . . . A 52 ILE CG1 . 30024 1 322 . 1 1 34 34 ILE CG2 C 13 23.404 . . . . . . A 52 ILE CG2 . 30024 1 323 . 1 1 34 34 ILE CD1 C 13 17.511 . . . . . . A 52 ILE CD1 . 30024 1 324 . 1 1 34 34 ILE N N 15 124.799 . . . . . . A 52 ILE N . 30024 1 325 . 1 1 35 35 ASP H H 1 8.619 . . . . . . A 53 ASP H . 30024 1 326 . 1 1 35 35 ASP HA H 1 4.918 . . . . . . A 53 ASP HA . 30024 1 327 . 1 1 35 35 ASP HB2 H 1 2.469 . . . . . . A 53 ASP HB2 . 30024 1 328 . 1 1 35 35 ASP HB3 H 1 2.469 . . . . . . A 53 ASP HB3 . 30024 1 329 . 1 1 35 35 ASP CA C 13 53.664 . . . . . . A 53 ASP CA . 30024 1 330 . 1 1 35 35 ASP CB C 13 44.702 . . . . . . A 53 ASP CB . 30024 1 331 . 1 1 35 35 ASP N N 15 125.547 . . . . . . A 53 ASP N . 30024 1 332 . 1 1 36 36 GLY H H 1 8.268 . . . . . . A 54 GLY H . 30024 1 333 . 1 1 36 36 GLY HA2 H 1 4.581 . . . . . . A 54 GLY HA2 . 30024 1 334 . 1 1 36 36 GLY HA3 H 1 3.521 . . . . . . A 54 GLY HA3 . 30024 1 335 . 1 1 36 36 GLY CA C 13 45.500 . . . . . . A 54 GLY CA . 30024 1 336 . 1 1 36 36 GLY N N 15 107.371 . . . . . . A 54 GLY N . 30024 1 337 . 1 1 37 37 CYS H H 1 8.269 . . . . . . A 55 CYS H . 30024 1 338 . 1 1 37 37 CYS HA H 1 4.154 . . . . . . A 55 CYS HA . 30024 1 339 . 1 1 37 37 CYS HB2 H 1 2.858 . . . . . . A 55 CYS HB2 . 30024 1 340 . 1 1 37 37 CYS HB3 H 1 2.858 . . . . . . A 55 CYS HB3 . 30024 1 341 . 1 1 37 37 CYS CA C 13 56.517 . . . . . . A 55 CYS CA . 30024 1 342 . 1 1 37 37 CYS CB C 13 42.215 . . . . . . A 55 CYS CB . 30024 1 343 . 1 1 37 37 CYS N N 15 123.300 . . . . . . A 55 CYS N . 30024 1 344 . 1 1 39 39 PRO HA H 1 4.222 . . . . . . A 57 PRO HA . 30024 1 345 . 1 1 39 39 PRO HB2 H 1 1.866 . . . . . . A 57 PRO HB2 . 30024 1 346 . 1 1 39 39 PRO HB3 H 1 1.866 . . . . . . A 57 PRO HB3 . 30024 1 347 . 1 1 39 39 PRO HG2 H 1 1.778 . . . . . . A 57 PRO HG2 . 30024 1 348 . 1 1 39 39 PRO HG3 H 1 1.778 . . . . . . A 57 PRO HG3 . 30024 1 349 . 1 1 39 39 PRO HD2 H 1 4.221 . . . . . . A 57 PRO HD2 . 30024 1 350 . 1 1 39 39 PRO HD3 H 1 4.221 . . . . . . A 57 PRO HD3 . 30024 1 351 . 1 1 39 39 PRO CA C 13 63.612 . . . . . . A 57 PRO CA . 30024 1 352 . 1 1 39 39 PRO CB C 13 31.604 . . . . . . A 57 PRO CB . 30024 1 353 . 1 1 39 39 PRO CG C 13 29.430 . . . . . . A 57 PRO CG . 30024 1 354 . 1 1 39 39 PRO CD C 13 56.010 . . . . . . A 57 PRO CD . 30024 1 355 . 1 1 40 40 GLY H H 1 8.747 . . . . . . A 58 GLY H . 30024 1 356 . 1 1 40 40 GLY HA2 H 1 4.072 . . . . . . A 58 GLY HA2 . 30024 1 357 . 1 1 40 40 GLY HA3 H 1 3.560 . . . . . . A 58 GLY HA3 . 30024 1 358 . 1 1 40 40 GLY CA C 13 44.890 . . . . . . A 58 GLY CA . 30024 1 359 . 1 1 40 40 GLY N N 15 110.227 . . . . . . A 58 GLY N . 30024 1 360 . 1 1 41 41 CYS H H 1 7.408 . . . . . . A 59 CYS H . 30024 1 361 . 1 1 41 41 CYS HA H 1 5.243 . . . . . . A 59 CYS HA . 30024 1 362 . 1 1 41 41 CYS HB2 H 1 2.868 . . . . . . A 59 CYS HB2 . 30024 1 363 . 1 1 41 41 CYS HB3 H 1 2.692 . . . . . . A 59 CYS HB3 . 30024 1 364 . 1 1 41 41 CYS CA C 13 52.820 . . . . . . A 59 CYS CA . 30024 1 365 . 1 1 41 41 CYS CB C 13 42.731 . . . . . . A 59 CYS CB . 30024 1 366 . 1 1 41 41 CYS N N 15 116.140 . . . . . . A 59 CYS N . 30024 1 367 . 1 1 42 42 LEU H H 1 9.651 . . . . . . A 60 LEU H . 30024 1 368 . 1 1 42 42 LEU HA H 1 4.475 . . . . . . A 60 LEU HA . 30024 1 369 . 1 1 42 42 LEU HB2 H 1 1.351 . . . . . . A 60 LEU HB2 . 30024 1 370 . 1 1 42 42 LEU HB3 H 1 1.588 . . . . . . A 60 LEU HB3 . 30024 1 371 . 1 1 42 42 LEU HG H 1 1.325 . . . . . . A 60 LEU HG . 30024 1 372 . 1 1 42 42 LEU HD11 H 1 0.795 . . . . . . A 60 LEU HD11 . 30024 1 373 . 1 1 42 42 LEU HD12 H 1 0.795 . . . . . . A 60 LEU HD12 . 30024 1 374 . 1 1 42 42 LEU HD13 H 1 0.795 . . . . . . A 60 LEU HD13 . 30024 1 375 . 1 1 42 42 LEU HD21 H 1 0.856 . . . . . . A 60 LEU HD21 . 30024 1 376 . 1 1 42 42 LEU HD22 H 1 0.856 . . . . . . A 60 LEU HD22 . 30024 1 377 . 1 1 42 42 LEU HD23 H 1 0.856 . . . . . . A 60 LEU HD23 . 30024 1 378 . 1 1 42 42 LEU CA C 13 53.343 . . . . . . A 60 LEU CA . 30024 1 379 . 1 1 42 42 LEU CB C 13 45.408 . . . . . . A 60 LEU CB . 30024 1 380 . 1 1 42 42 LEU CG C 13 26.515 . . . . . . A 60 LEU CG . 30024 1 381 . 1 1 42 42 LEU CD1 C 13 24.759 . . . . . . A 60 LEU CD1 . 30024 1 382 . 1 1 42 42 LEU CD2 C 13 24.863 . . . . . . A 60 LEU CD2 . 30024 1 383 . 1 1 42 42 LEU N N 15 124.957 . . . . . . A 60 LEU N . 30024 1 384 . 1 1 43 43 CYS H H 1 8.705 . . . . . . A 61 CYS H . 30024 1 385 . 1 1 43 43 CYS HA H 1 4.579 . . . . . . A 61 CYS HA . 30024 1 386 . 1 1 43 43 CYS HB2 H 1 2.722 . . . . . . A 61 CYS HB2 . 30024 1 387 . 1 1 43 43 CYS HB3 H 1 2.722 . . . . . . A 61 CYS HB3 . 30024 1 388 . 1 1 43 43 CYS CA C 13 54.959 . . . . . . A 61 CYS CA . 30024 1 389 . 1 1 43 43 CYS CB C 13 40.657 . . . . . . A 61 CYS CB . 30024 1 390 . 1 1 43 43 CYS N N 15 123.597 . . . . . . A 61 CYS N . 30024 1 391 . 1 1 44 44 VAL H H 1 8.944 . . . . . . A 62 VAL H . 30024 1 392 . 1 1 44 44 VAL HA H 1 4.018 . . . . . . A 62 VAL HA . 30024 1 393 . 1 1 44 44 VAL HB H 1 2.080 . . . . . . A 62 VAL HB . 30024 1 394 . 1 1 44 44 VAL HG11 H 1 0.684 . . . . . . A 62 VAL HG11 . 30024 1 395 . 1 1 44 44 VAL HG12 H 1 0.684 . . . . . . A 62 VAL HG12 . 30024 1 396 . 1 1 44 44 VAL HG13 H 1 0.684 . . . . . . A 62 VAL HG13 . 30024 1 397 . 1 1 44 44 VAL HG21 H 1 0.738 . . . . . . A 62 VAL HG21 . 30024 1 398 . 1 1 44 44 VAL HG22 H 1 0.738 . . . . . . A 62 VAL HG22 . 30024 1 399 . 1 1 44 44 VAL HG23 H 1 0.738 . . . . . . A 62 VAL HG23 . 30024 1 400 . 1 1 44 44 VAL CA C 13 62.209 . . . . . . A 62 VAL CA . 30024 1 401 . 1 1 44 44 VAL CB C 13 31.594 . . . . . . A 62 VAL CB . 30024 1 402 . 1 1 44 44 VAL CG1 C 13 21.592 . . . . . . A 62 VAL CG1 . 30024 1 403 . 1 1 44 44 VAL CG2 C 13 26.443 . . . . . . A 62 VAL CG2 . 30024 1 404 . 1 1 44 44 VAL N N 15 132.956 . . . . . . A 62 VAL N . 30024 1 405 . 1 1 45 45 LEU H H 1 8.503 . . . . . . A 63 LEU H . 30024 1 406 . 1 1 45 45 LEU HA H 1 4.376 . . . . . . A 63 LEU HA . 30024 1 407 . 1 1 45 45 LEU HB2 H 1 1.514 . . . . . . A 63 LEU HB2 . 30024 1 408 . 1 1 45 45 LEU HB3 H 1 1.167 . . . . . . A 63 LEU HB3 . 30024 1 409 . 1 1 45 45 LEU HG H 1 1.445 . . . . . . A 63 LEU HG . 30024 1 410 . 1 1 45 45 LEU HD11 H 1 0.691 . . . . . . A 63 LEU HD11 . 30024 1 411 . 1 1 45 45 LEU HD12 H 1 0.691 . . . . . . A 63 LEU HD12 . 30024 1 412 . 1 1 45 45 LEU HD13 H 1 0.691 . . . . . . A 63 LEU HD13 . 30024 1 413 . 1 1 45 45 LEU HD21 H 1 0.442 . . . . . . A 63 LEU HD21 . 30024 1 414 . 1 1 45 45 LEU HD22 H 1 0.442 . . . . . . A 63 LEU HD22 . 30024 1 415 . 1 1 45 45 LEU HD23 H 1 0.442 . . . . . . A 63 LEU HD23 . 30024 1 416 . 1 1 45 45 LEU CA C 13 54.475 . . . . . . A 63 LEU CA . 30024 1 417 . 1 1 45 45 LEU CB C 13 42.547 . . . . . . A 63 LEU CB . 30024 1 418 . 1 1 45 45 LEU CG C 13 27.024 . . . . . . A 63 LEU CG . 30024 1 419 . 1 1 45 45 LEU CD1 C 13 26.179 . . . . . . A 63 LEU CD1 . 30024 1 420 . 1 1 45 45 LEU CD2 C 13 23.599 . . . . . . A 63 LEU CD2 . 30024 1 421 . 1 1 45 45 LEU N N 15 129.990 . . . . . . A 63 LEU N . 30024 1 422 . 1 1 46 46 LYS H H 1 8.621 . . . . . . A 64 LYS H . 30024 1 423 . 1 1 46 46 LYS HA H 1 4.452 . . . . . . A 64 LYS HA . 30024 1 424 . 1 1 46 46 LYS HB2 H 1 1.673 . . . . . . A 64 LYS HB2 . 30024 1 425 . 1 1 46 46 LYS HB3 H 1 1.673 . . . . . . A 64 LYS HB3 . 30024 1 426 . 1 1 46 46 LYS HG2 H 1 1.320 . . . . . . A 64 LYS HG2 . 30024 1 427 . 1 1 46 46 LYS HG3 H 1 1.320 . . . . . . A 64 LYS HG3 . 30024 1 428 . 1 1 46 46 LYS HD2 H 1 1.610 . . . . . . A 64 LYS HD2 . 30024 1 429 . 1 1 46 46 LYS HD3 H 1 1.610 . . . . . . A 64 LYS HD3 . 30024 1 430 . 1 1 46 46 LYS HE2 H 1 2.730 . . . . . . A 64 LYS HE2 . 30024 1 431 . 1 1 46 46 LYS HE3 H 1 2.730 . . . . . . A 64 LYS HE3 . 30024 1 432 . 1 1 46 46 LYS CA C 13 55.217 . . . . . . A 64 LYS CA . 30024 1 433 . 1 1 46 46 LYS CB C 13 33.596 . . . . . . A 64 LYS CB . 30024 1 434 . 1 1 46 46 LYS CG C 13 24.930 . . . . . . A 64 LYS CG . 30024 1 435 . 1 1 46 46 LYS CD C 13 29.330 . . . . . . A 64 LYS CD . 30024 1 436 . 1 1 46 46 LYS CE C 13 41.430 . . . . . . A 64 LYS CE . 30024 1 437 . 1 1 46 46 LYS N N 15 122.860 . . . . . . A 64 LYS N . 30024 1 438 . 1 1 47 47 GLY H H 1 8.062 . . . . . . A 65 GLY H . 30024 1 439 . 1 1 47 47 GLY HA2 H 1 4.453 . . . . . . A 65 GLY HA2 . 30024 1 440 . 1 1 47 47 GLY HA3 H 1 3.790 . . . . . . A 65 GLY HA3 . 30024 1 441 . 1 1 47 47 GLY CA C 13 44.223 . . . . . . A 65 GLY CA . 30024 1 442 . 1 1 47 47 GLY N N 15 111.038 . . . . . . A 65 GLY N . 30024 1 443 . 1 1 48 48 PRO HA H 1 4.325 . . . . . . A 66 PRO HA . 30024 1 444 . 1 1 48 48 PRO HB2 H 1 2.119 . . . . . . A 66 PRO HB2 . 30024 1 445 . 1 1 48 48 PRO HB3 H 1 1.874 . . . . . . A 66 PRO HB3 . 30024 1 446 . 1 1 48 48 PRO HG2 H 1 1.693 . . . . . . A 66 PRO HG2 . 30024 1 447 . 1 1 48 48 PRO HG3 H 1 1.693 . . . . . . A 66 PRO HG3 . 30024 1 448 . 1 1 48 48 PRO HD2 H 1 3.490 . . . . . . A 66 PRO HD2 . 30024 1 449 . 1 1 48 48 PRO HD3 H 1 3.490 . . . . . . A 66 PRO HD3 . 30024 1 450 . 1 1 48 48 PRO CA C 13 62.434 . . . . . . A 66 PRO CA . 30024 1 451 . 1 1 48 48 PRO CB C 13 32.104 . . . . . . A 66 PRO CB . 30024 1 452 . 1 1 48 48 PRO CG C 13 32.530 . . . . . . A 66 PRO CG . 30024 1 453 . 1 1 48 48 PRO CD C 13 49.930 . . . . . . A 66 PRO CD . 30024 1 454 . 1 1 49 49 ASP H H 1 8.482 . . . . . . A 67 ASP H . 30024 1 455 . 1 1 49 49 ASP HA H 1 4.275 . . . . . . A 67 ASP HA . 30024 1 456 . 1 1 49 49 ASP HB2 H 1 2.512 . . . . . . A 67 ASP HB2 . 30024 1 457 . 1 1 49 49 ASP HB3 H 1 2.512 . . . . . . A 67 ASP HB3 . 30024 1 458 . 1 1 49 49 ASP CA C 13 55.877 . . . . . . A 67 ASP CA . 30024 1 459 . 1 1 49 49 ASP CB C 13 41.484 . . . . . . A 67 ASP CB . 30024 1 460 . 1 1 49 49 ASP N N 15 120.724 . . . . . . A 67 ASP N . 30024 1 461 . 1 1 50 50 SER H H 1 7.628 . . . . . . A 68 SER H . 30024 1 462 . 1 1 50 50 SER HA H 1 4.097 . . . . . . A 68 SER HA . 30024 1 463 . 1 1 50 50 SER HB2 H 1 3.721 . . . . . . A 68 SER HB2 . 30024 1 464 . 1 1 50 50 SER HB3 H 1 3.721 . . . . . . A 68 SER HB3 . 30024 1 465 . 1 1 50 50 SER CA C 13 58.367 . . . . . . A 68 SER CA . 30024 1 466 . 1 1 50 50 SER CB C 13 63.116 . . . . . . A 68 SER CB . 30024 1 467 . 1 1 50 50 SER N N 15 110.062 . . . . . . A 68 SER N . 30024 1 468 . 1 1 51 51 LYS H H 1 7.612 . . . . . . A 69 LYS H . 30024 1 469 . 1 1 51 51 LYS HA H 1 4.193 . . . . . . A 69 LYS HA . 30024 1 470 . 1 1 51 51 LYS HB2 H 1 1.565 . . . . . . A 69 LYS HB2 . 30024 1 471 . 1 1 51 51 LYS HB3 H 1 1.565 . . . . . . A 69 LYS HB3 . 30024 1 472 . 1 1 51 51 LYS HG2 H 1 1.400 . . . . . . A 69 LYS HG2 . 30024 1 473 . 1 1 51 51 LYS HG3 H 1 1.400 . . . . . . A 69 LYS HG3 . 30024 1 474 . 1 1 51 51 LYS HD2 H 1 1.620 . . . . . . A 69 LYS HD2 . 30024 1 475 . 1 1 51 51 LYS HD3 H 1 1.620 . . . . . . A 69 LYS HD3 . 30024 1 476 . 1 1 51 51 LYS HE2 H 1 2.840 . . . . . . A 69 LYS HE2 . 30024 1 477 . 1 1 51 51 LYS HE3 H 1 2.840 . . . . . . A 69 LYS HE3 . 30024 1 478 . 1 1 51 51 LYS CA C 13 55.725 . . . . . . A 69 LYS CA . 30024 1 479 . 1 1 51 51 LYS CB C 13 32.982 . . . . . . A 69 LYS CB . 30024 1 480 . 1 1 51 51 LYS CG C 13 26.180 . . . . . . A 69 LYS CG . 30024 1 481 . 1 1 51 51 LYS CD C 13 33.210 . . . . . . A 69 LYS CD . 30024 1 482 . 1 1 51 51 LYS CE C 13 42.330 . . . . . . A 69 LYS CE . 30024 1 483 . 1 1 51 51 LYS N N 15 124.299 . . . . . . A 69 LYS N . 30024 1 484 . 1 1 52 52 ASP H H 1 7.844 . . . . . . A 70 ASP H . 30024 1 485 . 1 1 52 52 ASP HA H 1 5.100 . . . . . . A 70 ASP HA . 30024 1 486 . 1 1 52 52 ASP HB2 H 1 2.500 . . . . . . A 70 ASP HB2 . 30024 1 487 . 1 1 52 52 ASP HB3 H 1 2.500 . . . . . . A 70 ASP HB3 . 30024 1 488 . 1 1 52 52 ASP CA C 13 52.462 . . . . . . A 70 ASP CA . 30024 1 489 . 1 1 52 52 ASP CB C 13 42.731 . . . . . . A 70 ASP CB . 30024 1 490 . 1 1 52 52 ASP N N 15 115.723 . . . . . . A 70 ASP N . 30024 1 491 . 1 1 53 53 ASN H H 1 8.362 . . . . . . A 71 ASN H . 30024 1 492 . 1 1 53 53 ASN HA H 1 5.075 . . . . . . A 71 ASN HA . 30024 1 493 . 1 1 53 53 ASN HB2 H 1 2.589 . . . . . . A 71 ASN HB2 . 30024 1 494 . 1 1 53 53 ASN HB3 H 1 2.589 . . . . . . A 71 ASN HB3 . 30024 1 495 . 1 1 53 53 ASN CA C 13 52.553 . . . . . . A 71 ASN CA . 30024 1 496 . 1 1 53 53 ASN CB C 13 38.303 . . . . . . A 71 ASN CB . 30024 1 497 . 1 1 53 53 ASN N N 15 115.631 . . . . . . A 71 ASN N . 30024 1 498 . 1 1 54 54 LEU H H 1 7.717 . . . . . . A 72 LEU H . 30024 1 499 . 1 1 54 54 LEU HA H 1 4.556 . . . . . . A 72 LEU HA . 30024 1 500 . 1 1 54 54 LEU HB2 H 1 1.493 . . . . . . A 72 LEU HB2 . 30024 1 501 . 1 1 54 54 LEU HB3 H 1 1.385 . . . . . . A 72 LEU HB3 . 30024 1 502 . 1 1 54 54 LEU HG H 1 1.428 . . . . . . A 72 LEU HG . 30024 1 503 . 1 1 54 54 LEU HD11 H 1 0.606 . . . . . . A 72 LEU HD11 . 30024 1 504 . 1 1 54 54 LEU HD12 H 1 0.606 . . . . . . A 72 LEU HD12 . 30024 1 505 . 1 1 54 54 LEU HD13 H 1 0.606 . . . . . . A 72 LEU HD13 . 30024 1 506 . 1 1 54 54 LEU HD21 H 1 0.822 . . . . . . A 72 LEU HD21 . 30024 1 507 . 1 1 54 54 LEU HD22 H 1 0.822 . . . . . . A 72 LEU HD22 . 30024 1 508 . 1 1 54 54 LEU HD23 H 1 0.822 . . . . . . A 72 LEU HD23 . 30024 1 509 . 1 1 54 54 LEU CA C 13 53.743 . . . . . . A 72 LEU CA . 30024 1 510 . 1 1 54 54 LEU CB C 13 47.530 . . . . . . A 72 LEU CB . 30024 1 511 . 1 1 54 54 LEU CG C 13 26.878 . . . . . . A 72 LEU CG . 30024 1 512 . 1 1 54 54 LEU CD1 C 13 25.775 . . . . . . A 72 LEU CD1 . 30024 1 513 . 1 1 54 54 LEU CD2 C 13 23.483 . . . . . . A 72 LEU CD2 . 30024 1 514 . 1 1 54 54 LEU N N 15 122.659 . . . . . . A 72 LEU N . 30024 1 515 . 1 1 55 55 ASP H H 1 8.539 . . . . . . A 73 ASP H . 30024 1 516 . 1 1 55 55 ASP HA H 1 5.112 . . . . . . A 73 ASP HA . 30024 1 517 . 1 1 55 55 ASP HB2 H 1 2.589 . . . . . . A 73 ASP HB2 . 30024 1 518 . 1 1 55 55 ASP HB3 H 1 2.589 . . . . . . A 73 ASP HB3 . 30024 1 519 . 1 1 55 55 ASP CA C 13 53.679 . . . . . . A 73 ASP CA . 30024 1 520 . 1 1 55 55 ASP CB C 13 43.503 . . . . . . A 73 ASP CB . 30024 1 521 . 1 1 55 55 ASP N N 15 120.751 . . . . . . A 73 ASP N . 30024 1 522 . 1 1 56 56 GLY H H 1 8.365 . . . . . . A 74 GLY H . 30024 1 523 . 1 1 56 56 GLY HA2 H 1 4.570 . . . . . . A 74 GLY HA2 . 30024 1 524 . 1 1 56 56 GLY HA3 H 1 3.812 . . . . . . A 74 GLY HA3 . 30024 1 525 . 1 1 56 56 GLY CA C 13 46.096 . . . . . . A 74 GLY CA . 30024 1 526 . 1 1 56 56 GLY N N 15 106.459 . . . . . . A 74 GLY N . 30024 1 527 . 1 1 57 57 THR H H 1 8.067 . . . . . . A 75 THR H . 30024 1 528 . 1 1 57 57 THR HA H 1 4.689 . . . . . . A 75 THR HA . 30024 1 529 . 1 1 57 57 THR HG21 H 1 0.944 . . . . . . A 75 THR HG21 . 30024 1 530 . 1 1 57 57 THR HG22 H 1 0.944 . . . . . . A 75 THR HG22 . 30024 1 531 . 1 1 57 57 THR HG23 H 1 0.944 . . . . . . A 75 THR HG23 . 30024 1 532 . 1 1 57 57 THR CA C 13 61.514 . . . . . . A 75 THR CA . 30024 1 533 . 1 1 57 57 THR CB C 13 71.821 . . . . . . A 75 THR CB . 30024 1 534 . 1 1 57 57 THR CG2 C 13 21.930 . . . . . . A 75 THR CG2 . 30024 1 535 . 1 1 57 57 THR N N 15 114.905 . . . . . . A 75 THR N . 30024 1 536 . 1 1 58 58 CYS H H 1 8.138 . . . . . . A 76 CYS H . 30024 1 537 . 1 1 58 58 CYS HA H 1 5.241 . . . . . . A 76 CYS HA . 30024 1 538 . 1 1 58 58 CYS HB2 H 1 3.459 . . . . . . A 76 CYS HB2 . 30024 1 539 . 1 1 58 58 CYS HB3 H 1 2.413 . . . . . . A 76 CYS HB3 . 30024 1 540 . 1 1 58 58 CYS CA C 13 55.651 . . . . . . A 76 CYS CA . 30024 1 541 . 1 1 58 58 CYS CB C 13 43.037 . . . . . . A 76 CYS CB . 30024 1 542 . 1 1 58 58 CYS N N 15 122.638 . . . . . . A 76 CYS N . 30024 1 543 . 1 1 59 59 TYR H H 1 9.095 . . . . . . A 77 TYR H . 30024 1 544 . 1 1 59 59 TYR HA H 1 4.560 . . . . . . A 77 TYR HA . 30024 1 545 . 1 1 59 59 TYR HB2 H 1 2.827 . . . . . . A 77 TYR HB2 . 30024 1 546 . 1 1 59 59 TYR HB3 H 1 2.588 . . . . . . A 77 TYR HB3 . 30024 1 547 . 1 1 59 59 TYR CA C 13 56.907 . . . . . . A 77 TYR CA . 30024 1 548 . 1 1 59 59 TYR CB C 13 43.173 . . . . . . A 77 TYR CB . 30024 1 549 . 1 1 59 59 TYR N N 15 119.629 . . . . . . A 77 TYR N . 30024 1 550 . 1 1 60 60 LEU H H 1 8.830 . . . . . . A 78 LEU H . 30024 1 551 . 1 1 60 60 LEU HA H 1 4.402 . . . . . . A 78 LEU HA . 30024 1 552 . 1 1 60 60 LEU HB2 H 1 1.459 . . . . . . A 78 LEU HB2 . 30024 1 553 . 1 1 60 60 LEU HB3 H 1 1.459 . . . . . . A 78 LEU HB3 . 30024 1 554 . 1 1 60 60 LEU HG H 1 1.600 . . . . . . A 78 LEU HG . 30024 1 555 . 1 1 60 60 LEU HD11 H 1 0.758 . . . . . . A 78 LEU HD11 . 30024 1 556 . 1 1 60 60 LEU HD12 H 1 0.758 . . . . . . A 78 LEU HD12 . 30024 1 557 . 1 1 60 60 LEU HD13 H 1 0.758 . . . . . . A 78 LEU HD13 . 30024 1 558 . 1 1 60 60 LEU HD21 H 1 0.808 . . . . . . A 78 LEU HD21 . 30024 1 559 . 1 1 60 60 LEU HD22 H 1 0.808 . . . . . . A 78 LEU HD22 . 30024 1 560 . 1 1 60 60 LEU HD23 H 1 0.808 . . . . . . A 78 LEU HD23 . 30024 1 561 . 1 1 60 60 LEU CA C 13 56.313 . . . . . . A 78 LEU CA . 30024 1 562 . 1 1 60 60 LEU CB C 13 42.450 . . . . . . A 78 LEU CB . 30024 1 563 . 1 1 60 60 LEU CG C 13 29.430 . . . . . . A 78 LEU CG . 30024 1 564 . 1 1 60 60 LEU CD1 C 13 24.759 . . . . . . A 78 LEU CD1 . 30024 1 565 . 1 1 60 60 LEU CD2 C 13 24.863 . . . . . . A 78 LEU CD2 . 30024 1 566 . 1 1 60 60 LEU N N 15 125.785 . . . . . . A 78 LEU N . 30024 1 567 . 1 1 61 61 LEU H H 1 7.772 . . . . . . A 79 LEU H . 30024 1 568 . 1 1 61 61 LEU HA H 1 4.115 . . . . . . A 79 LEU HA . 30024 1 569 . 1 1 61 61 LEU HB2 H 1 1.385 . . . . . . A 79 LEU HB2 . 30024 1 570 . 1 1 61 61 LEU HB3 H 1 1.385 . . . . . . A 79 LEU HB3 . 30024 1 571 . 1 1 61 61 LEU HG H 1 1.350 . . . . . . A 79 LEU HG . 30024 1 572 . 1 1 61 61 LEU HD11 H 1 0.740 . . . . . . A 79 LEU HD11 . 30024 1 573 . 1 1 61 61 LEU HD12 H 1 0.740 . . . . . . A 79 LEU HD12 . 30024 1 574 . 1 1 61 61 LEU HD13 H 1 0.740 . . . . . . A 79 LEU HD13 . 30024 1 575 . 1 1 61 61 LEU HD21 H 1 0.715 . . . . . . A 79 LEU HD21 . 30024 1 576 . 1 1 61 61 LEU HD22 H 1 0.715 . . . . . . A 79 LEU HD22 . 30024 1 577 . 1 1 61 61 LEU HD23 H 1 0.715 . . . . . . A 79 LEU HD23 . 30024 1 578 . 1 1 61 61 LEU CA C 13 55.482 . . . . . . A 79 LEU CA . 30024 1 579 . 1 1 61 61 LEU CB C 13 42.737 . . . . . . A 79 LEU CB . 30024 1 580 . 1 1 61 61 LEU CG C 13 27.230 . . . . . . A 79 LEU CG . 30024 1 581 . 1 1 61 61 LEU CD1 C 13 24.630 . . . . . . A 79 LEU CD1 . 30024 1 582 . 1 1 61 61 LEU CD2 C 13 24.630 . . . . . . A 79 LEU CD2 . 30024 1 583 . 1 1 61 61 LEU N N 15 126.191 . . . . . . A 79 LEU N . 30024 1 584 . 1 1 62 62 ALA H H 1 8.306 . . . . . . A 80 ALA H . 30024 1 585 . 1 1 62 62 ALA HA H 1 4.223 . . . . . . A 80 ALA HA . 30024 1 586 . 1 1 62 62 ALA HB1 H 1 1.302 . . . . . . A 80 ALA HB1 . 30024 1 587 . 1 1 62 62 ALA HB2 H 1 1.302 . . . . . . A 80 ALA HB2 . 30024 1 588 . 1 1 62 62 ALA HB3 H 1 1.302 . . . . . . A 80 ALA HB3 . 30024 1 589 . 1 1 62 62 ALA CA C 13 52.432 . . . . . . A 80 ALA CA . 30024 1 590 . 1 1 62 62 ALA CB C 13 19.228 . . . . . . A 80 ALA CB . 30024 1 591 . 1 1 62 62 ALA N N 15 124.886 . . . . . . A 80 ALA N . 30024 1 592 . 1 1 63 63 THR H H 1 7.926 . . . . . . A 81 THR H . 30024 1 593 . 1 1 63 63 THR HA H 1 4.250 . . . . . . A 81 THR HA . 30024 1 594 . 1 1 63 63 THR HG21 H 1 1.040 . . . . . . A 81 THR HG21 . 30024 1 595 . 1 1 63 63 THR HG22 H 1 1.040 . . . . . . A 81 THR HG22 . 30024 1 596 . 1 1 63 63 THR HG23 H 1 1.040 . . . . . . A 81 THR HG23 . 30024 1 597 . 1 1 63 63 THR CA C 13 61.221 . . . . . . A 81 THR CA . 30024 1 598 . 1 1 63 63 THR CB C 13 69.703 . . . . . . A 81 THR CB . 30024 1 599 . 1 1 63 63 THR CG2 C 13 21.780 . . . . . . A 81 THR CG2 . 30024 1 600 . 1 1 63 63 THR N N 15 112.586 . . . . . . A 81 THR N . 30024 1 601 . 1 1 64 64 THR H H 1 8.127 . . . . . . A 82 THR H . 30024 1 602 . 1 1 64 64 THR HA H 1 4.435 . . . . . . A 82 THR HA . 30024 1 603 . 1 1 64 64 THR HG21 H 1 1.104 . . . . . . A 82 THR HG21 . 30024 1 604 . 1 1 64 64 THR HG22 H 1 1.104 . . . . . . A 82 THR HG22 . 30024 1 605 . 1 1 64 64 THR HG23 H 1 1.104 . . . . . . A 82 THR HG23 . 30024 1 606 . 1 1 64 64 THR CA C 13 60.030 . . . . . . A 82 THR CA . 30024 1 607 . 1 1 64 64 THR CB C 13 69.630 . . . . . . A 82 THR CB . 30024 1 608 . 1 1 64 64 THR CG2 C 13 21.530 . . . . . . A 82 THR CG2 . 30024 1 609 . 1 1 64 64 THR N N 15 119.673 . . . . . . A 82 THR N . 30024 1 610 . 1 1 65 65 PRO HA H 1 4.280 . . . . . . A 83 PRO HA . 30024 1 611 . 1 1 65 65 PRO HB2 H 1 2.159 . . . . . . A 83 PRO HB2 . 30024 1 612 . 1 1 65 65 PRO HB3 H 1 1.783 . . . . . . A 83 PRO HB3 . 30024 1 613 . 1 1 65 65 PRO HG2 H 1 1.930 . . . . . . A 83 PRO HG2 . 30024 1 614 . 1 1 65 65 PRO HG3 H 1 1.930 . . . . . . A 83 PRO HG3 . 30024 1 615 . 1 1 65 65 PRO HD2 H 1 3.678 . . . . . . A 83 PRO HD2 . 30024 1 616 . 1 1 65 65 PRO HD3 H 1 3.678 . . . . . . A 83 PRO HD3 . 30024 1 617 . 1 1 65 65 PRO CA C 13 63.013 . . . . . . A 83 PRO CA . 30024 1 618 . 1 1 65 65 PRO CB C 13 32.265 . . . . . . A 83 PRO CB . 30024 1 619 . 1 1 65 65 PRO CG C 13 29.930 . . . . . . A 83 PRO CG . 30024 1 620 . 1 1 65 65 PRO CD C 13 51.130 . . . . . . A 83 PRO CD . 30024 1 621 . 1 1 66 66 LYS H H 1 8.349 . . . . . . A 84 LYS H . 30024 1 622 . 1 1 66 66 LYS HA H 1 4.154 . . . . . . A 84 LYS HA . 30024 1 623 . 1 1 66 66 LYS HB2 H 1 1.670 . . . . . . A 84 LYS HB2 . 30024 1 624 . 1 1 66 66 LYS HB3 H 1 1.670 . . . . . . A 84 LYS HB3 . 30024 1 625 . 1 1 66 66 LYS HG2 H 1 1.318 . . . . . . A 84 LYS HG2 . 30024 1 626 . 1 1 66 66 LYS HG3 H 1 1.318 . . . . . . A 84 LYS HG3 . 30024 1 627 . 1 1 66 66 LYS HD2 H 1 1.542 . . . . . . A 84 LYS HD2 . 30024 1 628 . 1 1 66 66 LYS HD3 H 1 1.542 . . . . . . A 84 LYS HD3 . 30024 1 629 . 1 1 66 66 LYS HE2 H 1 2.880 . . . . . . A 84 LYS HE2 . 30024 1 630 . 1 1 66 66 LYS HE3 H 1 2.880 . . . . . . A 84 LYS HE3 . 30024 1 631 . 1 1 66 66 LYS CA C 13 56.242 . . . . . . A 84 LYS CA . 30024 1 632 . 1 1 66 66 LYS CB C 13 33.030 . . . . . . A 84 LYS CB . 30024 1 633 . 1 1 66 66 LYS CG C 13 24.819 . . . . . . A 84 LYS CG . 30024 1 634 . 1 1 66 66 LYS CD C 13 28.930 . . . . . . A 84 LYS CD . 30024 1 635 . 1 1 66 66 LYS CE C 13 42.230 . . . . . . A 84 LYS CE . 30024 1 636 . 1 1 66 66 LYS N N 15 121.982 . . . . . . A 84 LYS N . 30024 1 637 . 1 1 67 67 SER H H 1 8.324 . . . . . . A 85 SER H . 30024 1 638 . 1 1 67 67 SER HA H 1 4.500 . . . . . . A 85 SER HA . 30024 1 639 . 1 1 67 67 SER HB2 H 1 3.762 . . . . . . A 85 SER HB2 . 30024 1 640 . 1 1 67 67 SER HB3 H 1 3.762 . . . . . . A 85 SER HB3 . 30024 1 641 . 1 1 67 67 SER CA C 13 58.098 . . . . . . A 85 SER CA . 30024 1 642 . 1 1 67 67 SER CB C 13 64.031 . . . . . . A 85 SER CB . 30024 1 643 . 1 1 67 67 SER N N 15 117.259 . . . . . . A 85 SER N . 30024 1 644 . 1 1 68 68 THR H H 1 8.179 . . . . . . A 86 THR H . 30024 1 645 . 1 1 68 68 THR HA H 1 4.086 . . . . . . A 86 THR HA . 30024 1 646 . 1 1 68 68 THR HG21 H 1 1.100 . . . . . . A 86 THR HG21 . 30024 1 647 . 1 1 68 68 THR HG22 H 1 1.100 . . . . . . A 86 THR HG22 . 30024 1 648 . 1 1 68 68 THR HG23 H 1 1.100 . . . . . . A 86 THR HG23 . 30024 1 649 . 1 1 68 68 THR CA C 13 61.829 . . . . . . A 86 THR CA . 30024 1 650 . 1 1 68 68 THR CB C 13 69.685 . . . . . . A 86 THR CB . 30024 1 651 . 1 1 68 68 THR CG2 C 13 21.930 . . . . . . A 86 THR CG2 . 30024 1 652 . 1 1 68 68 THR N N 15 115.614 . . . . . . A 86 THR N . 30024 1 653 . 1 1 69 69 THR H H 1 8.019 . . . . . . A 87 THR H . 30024 1 654 . 1 1 69 69 THR HA H 1 4.662 . . . . . . A 87 THR HA . 30024 1 655 . 1 1 69 69 THR HG21 H 1 1.116 . . . . . . A 87 THR HG21 . 30024 1 656 . 1 1 69 69 THR HG22 H 1 1.116 . . . . . . A 87 THR HG22 . 30024 1 657 . 1 1 69 69 THR HG23 H 1 1.116 . . . . . . A 87 THR HG23 . 30024 1 658 . 1 1 69 69 THR CA C 13 61.387 . . . . . . A 87 THR CA . 30024 1 659 . 1 1 69 69 THR CB C 13 69.630 . . . . . . A 87 THR CB . 30024 1 660 . 1 1 69 69 THR CG2 C 13 21.530 . . . . . . A 87 THR CG2 . 30024 1 661 . 1 1 69 69 THR N N 15 118.956 . . . . . . A 87 THR N . 30024 1 662 . 1 1 70 70 THR H H 1 7.738 . . . . . . A 88 THR H . 30024 1 663 . 1 1 70 70 THR HA H 1 4.253 . . . . . . A 88 THR HA . 30024 1 664 . 1 1 70 70 THR HG21 H 1 1.080 . . . . . . A 88 THR HG21 . 30024 1 665 . 1 1 70 70 THR HG22 H 1 1.080 . . . . . . A 88 THR HG22 . 30024 1 666 . 1 1 70 70 THR HG23 H 1 1.080 . . . . . . A 88 THR HG23 . 30024 1 667 . 1 1 70 70 THR CA C 13 61.650 . . . . . . A 88 THR CA . 30024 1 668 . 1 1 70 70 THR CB C 13 69.720 . . . . . . A 88 THR CB . 30024 1 669 . 1 1 70 70 THR CG2 C 13 21.730 . . . . . . A 88 THR CG2 . 30024 1 670 . 1 1 70 70 THR N N 15 121.419 . . . . . . A 88 THR N . 30024 1 stop_ save_