data_5622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5622 _Entry.Title ; Structural and Functional Characterization of a Thioredoxin-like Protein from methanobacterium thermoautotrophicum (Delta H) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-11 _Entry.Accession_date 2002-12-11 _Entry.Last_release_date 2003-08-08 _Entry.Original_release_date 2003-08-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Godwin Amegbey . Yao . 5622 2 Hassan Monzavi . . . 5622 3 Bahram Habibi-Nazad . . . 5622 4 Sudeepa Bhattacharyya . . . 5622 5 David Wishart . S. . 5622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 582 5622 '13C chemical shifts' 241 5622 '15N chemical shifts' 80 5622 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-08-08 2002-12-11 original author . 5622 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5622 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22718516 _Citation.DOI . _Citation.PubMed_ID 12834352 _Citation.Full_citation . _Citation.Title ; Structural and Functional Characterization of a Thioredoxin-like Protein (Mt0807) from Methanobacterium thermoautotrophicum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 26 _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 8001 _Citation.Page_last 8010 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Godwin Amegbey . Y. . 5622 1 2 Hassan Monzavi . . . 5622 1 3 Bahram Habibi-Nazhad . . . 5622 1 4 Sudeepa Bhattacharyya . . . 5622 1 5 David Wishart . S. . 5622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Mt0807 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Mt0807 _Assembly.Entry_ID 5622 _Assembly.ID 1 _Assembly.Name 'Thioredoxin-like Protein from Methanobacterium Thermoautotrophicum' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5622 1 stop_ 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 Mt0807 1 $Mt0807 . . . native . . . . . 5622 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Thioredoxin-like Protein from Methanobacterium Thermoautotrophicum' system 5622 1 Mt0807 abbreviation 5622 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Thioredoxin-like 5622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mt0807 _Entity.Sf_category entity _Entity.Sf_framecode Mt0807 _Entity.Entry_ID 5622 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Thioredoxin from M. thermoautotrophicum' _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 ; MVVNIEVFTSPTCPYCPMAI EVVDEAKKEFGDKIDVEKID IMVDREKAIEYGLMAVPAIA INGVVRFVGAPSREELFEAI NDEME ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9481 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1NHO . "Structural And Functional Characterization Of A Thioredoxin-Like Protein From Methanobacterium Thermoautotrophicum" . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 2 no DBJ BAM69972 . "thioredoxin [Methanothermobacter thermautotrophicus CaT2]" . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 3 no GB AAB85307 . "thioredoxin [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 4 no REF NP_275946 . "thioredoxin [Methanothermobacter thermautotrophicus str. Delta H]" . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 5 no REF WP_010876442 . "thioredoxin [Methanothermobacter thermautotrophicus]" . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 6 no SP O26898 . "RecName: Full=Probable Thioredoxin; AltName: Full=Glutaredoxin-like protein [Methanothermobacter thermautotrophicus str. Delta " . . . . . 100.00 85 100.00 100.00 1.04e-51 . . . . 5622 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'catalyse redox reactions' 5622 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Thioredoxin from M. thermoautotrophicum' common 5622 1 Mt0807 abbreviation 5622 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5622 1 2 . VAL . 5622 1 3 . VAL . 5622 1 4 . ASN . 5622 1 5 . ILE . 5622 1 6 . GLU . 5622 1 7 . VAL . 5622 1 8 . PHE . 5622 1 9 . THR . 5622 1 10 . SER . 5622 1 11 . PRO . 5622 1 12 . THR . 5622 1 13 . CYS . 5622 1 14 . PRO . 5622 1 15 . TYR . 5622 1 16 . CYS . 5622 1 17 . PRO . 5622 1 18 . MET . 5622 1 19 . ALA . 5622 1 20 . ILE . 5622 1 21 . GLU . 5622 1 22 . VAL . 5622 1 23 . VAL . 5622 1 24 . ASP . 5622 1 25 . GLU . 5622 1 26 . ALA . 5622 1 27 . LYS . 5622 1 28 . LYS . 5622 1 29 . GLU . 5622 1 30 . PHE . 5622 1 31 . GLY . 5622 1 32 . ASP . 5622 1 33 . LYS . 5622 1 34 . ILE . 5622 1 35 . ASP . 5622 1 36 . VAL . 5622 1 37 . GLU . 5622 1 38 . LYS . 5622 1 39 . ILE . 5622 1 40 . ASP . 5622 1 41 . ILE . 5622 1 42 . MET . 5622 1 43 . VAL . 5622 1 44 . ASP . 5622 1 45 . ARG . 5622 1 46 . GLU . 5622 1 47 . LYS . 5622 1 48 . ALA . 5622 1 49 . ILE . 5622 1 50 . GLU . 5622 1 51 . TYR . 5622 1 52 . GLY . 5622 1 53 . LEU . 5622 1 54 . MET . 5622 1 55 . ALA . 5622 1 56 . VAL . 5622 1 57 . PRO . 5622 1 58 . ALA . 5622 1 59 . ILE . 5622 1 60 . ALA . 5622 1 61 . ILE . 5622 1 62 . ASN . 5622 1 63 . GLY . 5622 1 64 . VAL . 5622 1 65 . VAL . 5622 1 66 . ARG . 5622 1 67 . PHE . 5622 1 68 . VAL . 5622 1 69 . GLY . 5622 1 70 . ALA . 5622 1 71 . PRO . 5622 1 72 . SER . 5622 1 73 . ARG . 5622 1 74 . GLU . 5622 1 75 . GLU . 5622 1 76 . LEU . 5622 1 77 . PHE . 5622 1 78 . GLU . 5622 1 79 . ALA . 5622 1 80 . ILE . 5622 1 81 . ASN . 5622 1 82 . ASP . 5622 1 83 . GLU . 5622 1 84 . MET . 5622 1 85 . GLU . 5622 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5622 1 . VAL 2 2 5622 1 . VAL 3 3 5622 1 . ASN 4 4 5622 1 . ILE 5 5 5622 1 . GLU 6 6 5622 1 . VAL 7 7 5622 1 . PHE 8 8 5622 1 . THR 9 9 5622 1 . SER 10 10 5622 1 . PRO 11 11 5622 1 . THR 12 12 5622 1 . CYS 13 13 5622 1 . PRO 14 14 5622 1 . TYR 15 15 5622 1 . CYS 16 16 5622 1 . PRO 17 17 5622 1 . MET 18 18 5622 1 . ALA 19 19 5622 1 . ILE 20 20 5622 1 . GLU 21 21 5622 1 . VAL 22 22 5622 1 . VAL 23 23 5622 1 . ASP 24 24 5622 1 . GLU 25 25 5622 1 . ALA 26 26 5622 1 . LYS 27 27 5622 1 . LYS 28 28 5622 1 . GLU 29 29 5622 1 . PHE 30 30 5622 1 . GLY 31 31 5622 1 . ASP 32 32 5622 1 . LYS 33 33 5622 1 . ILE 34 34 5622 1 . ASP 35 35 5622 1 . VAL 36 36 5622 1 . GLU 37 37 5622 1 . LYS 38 38 5622 1 . ILE 39 39 5622 1 . ASP 40 40 5622 1 . ILE 41 41 5622 1 . MET 42 42 5622 1 . VAL 43 43 5622 1 . ASP 44 44 5622 1 . ARG 45 45 5622 1 . GLU 46 46 5622 1 . LYS 47 47 5622 1 . ALA 48 48 5622 1 . ILE 49 49 5622 1 . GLU 50 50 5622 1 . TYR 51 51 5622 1 . GLY 52 52 5622 1 . LEU 53 53 5622 1 . MET 54 54 5622 1 . ALA 55 55 5622 1 . VAL 56 56 5622 1 . PRO 57 57 5622 1 . ALA 58 58 5622 1 . ILE 59 59 5622 1 . ALA 60 60 5622 1 . ILE 61 61 5622 1 . ASN 62 62 5622 1 . GLY 63 63 5622 1 . VAL 64 64 5622 1 . VAL 65 65 5622 1 . ARG 66 66 5622 1 . PHE 67 67 5622 1 . VAL 68 68 5622 1 . GLY 69 69 5622 1 . ALA 70 70 5622 1 . PRO 71 71 5622 1 . SER 72 72 5622 1 . ARG 73 73 5622 1 . GLU 74 74 5622 1 . GLU 75 75 5622 1 . LEU 76 76 5622 1 . PHE 77 77 5622 1 . GLU 78 78 5622 1 . ALA 79 79 5622 1 . ILE 80 80 5622 1 . ASN 81 81 5622 1 . ASP 82 82 5622 1 . GLU 83 83 5622 1 . MET 84 84 5622 1 . GLU 85 85 5622 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 5622 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Mt0807 . 145262 organism . 'Methanobacterium thermoautotrophicum' 'Methanothermobacter thermoautotrophicus' . . Archaea Euryarchaeota Methanobacterium thermoautotrophicum . . . . . . . . . . . . . . . . . . . . . 5622 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 5622 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Mt0807 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5622 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Thioredoxin from M. thermoautotrophicum' '[U-13C; U-15N]' . . 1 $Mt0807 . . 1 . . mM . . . . 5622 1 2 NaH2PO4 . . . . . . . 50 . . mM . . . . 5622 1 3 NaCl . . . . . . . 100 . . mM . . . . 5622 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 5622 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 5622 1 temperature 298 . K 5622 1 'ionic strength' 0.15 . M 5622 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5622 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details 'Varian INC.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Varian Inova spectrometer equipped with 5mm tripple resonance and pulse gradient accessories.' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5622 _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 Varian Inova . 500 'Varian Inova spectrometer equipped with 5mm tripple resonance and pulse gradient accessories.' . . 5622 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 5622 _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-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 2 '2D 1H-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 3 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 4 '3D 1H-15N NOESY HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 5 '3D 1H-15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 6 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 7 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Sample_conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5622 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 1H-15N NOESY HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5622 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5622 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5622 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5622 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5622 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5622 _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 _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-NOESY' 1 $sample_1 . 5622 1 2 '2D 1H-TOCSY' 1 $sample_1 . 5622 1 3 '1H-15N HSQC' 1 $sample_1 . 5622 1 4 '3D 1H-15N NOESY HSQC' 1 $sample_1 . 5622 1 5 '3D 1H-15N TOCSY-HSQC' 1 $sample_1 . 5622 1 6 HNCO 1 $sample_1 . 5622 1 7 HNCACB 1 $sample_1 . 5622 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.42 0.01 . 1 . . . . . . . . 5622 1 2 . 1 1 1 1 MET HA H 1 4.47 0.01 . 1 . . . . . . . . 5622 1 3 . 1 1 1 1 MET HB2 H 1 2.01 0.01 . 1 . . . . . . . . 5622 1 4 . 1 1 1 1 MET HB3 H 1 2.01 0.01 . 1 . . . . . . . . 5622 1 5 . 1 1 1 1 MET HG2 H 1 2.54 0.01 . 1 . . . . . . . . 5622 1 6 . 1 1 1 1 MET HG3 H 1 2.54 0.01 . 1 . . . . . . . . 5622 1 7 . 1 1 1 1 MET C C 13 175.51 0.15 . 1 . . . . . . . . 5622 1 8 . 1 1 1 1 MET CA C 13 55.78 0.15 . 1 . . . . . . . . 5622 1 9 . 1 1 1 1 MET CB C 13 33.04 0.15 . 1 . . . . . . . . 5622 1 10 . 1 1 1 1 MET N N 15 121.29 0.15 . 1 . . . . . . . . 5622 1 11 . 1 1 2 2 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5622 1 12 . 1 1 2 2 VAL HA H 1 4.17 0.01 . 1 . . . . . . . . 5622 1 13 . 1 1 2 2 VAL HB H 1 1.80 0.01 . 1 . . . . . . . . 5622 1 14 . 1 1 2 2 VAL HG11 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 15 . 1 1 2 2 VAL HG12 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 16 . 1 1 2 2 VAL HG13 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 17 . 1 1 2 2 VAL HG21 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 18 . 1 1 2 2 VAL HG22 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 19 . 1 1 2 2 VAL HG23 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 20 . 1 1 2 2 VAL C C 13 175.27 0.15 . 1 . . . . . . . . 5622 1 21 . 1 1 2 2 VAL CA C 13 61.32 0.15 . 1 . . . . . . . . 5622 1 22 . 1 1 2 2 VAL CB C 13 34.26 0.15 . 1 . . . . . . . . 5622 1 23 . 1 1 2 2 VAL N N 15 120.91 0.15 . 1 . . . . . . . . 5622 1 24 . 1 1 3 3 VAL H H 1 8.17 0.01 . 1 . . . . . . . . 5622 1 25 . 1 1 3 3 VAL HA H 1 4.18 0.01 . 1 . . . . . . . . 5622 1 26 . 1 1 3 3 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5622 1 27 . 1 1 3 3 VAL HG11 H 1 0.90 0.01 . 1 . . . . . . . . 5622 1 28 . 1 1 3 3 VAL HG12 H 1 0.90 0.01 . 1 . . . . . . . . 5622 1 29 . 1 1 3 3 VAL HG13 H 1 0.90 0.01 . 1 . . . . . . . . 5622 1 30 . 1 1 3 3 VAL HG21 H 1 0.69 0.01 . 1 . . . . . . . . 5622 1 31 . 1 1 3 3 VAL HG22 H 1 0.69 0.01 . 1 . . . . . . . . 5622 1 32 . 1 1 3 3 VAL HG23 H 1 0.69 0.01 . 1 . . . . . . . . 5622 1 33 . 1 1 3 3 VAL C C 13 174.66 0.15 . 1 . . . . . . . . 5622 1 34 . 1 1 3 3 VAL CA C 13 62.41 0.15 . 1 . . . . . . . . 5622 1 35 . 1 1 3 3 VAL CB C 13 32.84 0.15 . 1 . . . . . . . . 5622 1 36 . 1 1 3 3 VAL N N 15 126.31 0.15 . 1 . . . . . . . . 5622 1 37 . 1 1 4 4 ASN H H 1 8.65 0.01 . 1 . . . . . . . . 5622 1 38 . 1 1 4 4 ASN HA H 1 5.06 0.01 . 1 . . . . . . . . 5622 1 39 . 1 1 4 4 ASN HB2 H 1 2.78 0.01 . 2 . . . . . . . . 5622 1 40 . 1 1 4 4 ASN HB3 H 1 2.38 0.01 . 2 . . . . . . . . 5622 1 41 . 1 1 4 4 ASN C C 13 174.39 0.15 . 1 . . . . . . . . 5622 1 42 . 1 1 4 4 ASN CA C 13 53.88 0.15 . 1 . . . . . . . . 5622 1 43 . 1 1 4 4 ASN CB C 13 40.50 0.15 . 1 . . . . . . . . 5622 1 44 . 1 1 4 4 ASN N N 15 127.08 0.15 . 1 . . . . . . . . 5622 1 45 . 1 1 5 5 ILE H H 1 9.34 0.01 . 1 . . . . . . . . 5622 1 46 . 1 1 5 5 ILE HA H 1 5.05 0.01 . 1 . . . . . . . . 5622 1 47 . 1 1 5 5 ILE HB H 1 1.95 0.01 . 1 . . . . . . . . 5622 1 48 . 1 1 5 5 ILE HG12 H 1 1.24 0.01 . 1 . . . . . . . . 5622 1 49 . 1 1 5 5 ILE HG13 H 1 1.10 0.01 . 1 . . . . . . . . 5622 1 50 . 1 1 5 5 ILE HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 51 . 1 1 5 5 ILE HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 52 . 1 1 5 5 ILE HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 53 . 1 1 5 5 ILE HD11 H 1 0.73 0.01 . 1 . . . . . . . . 5622 1 54 . 1 1 5 5 ILE HD12 H 1 0.73 0.01 . 1 . . . . . . . . 5622 1 55 . 1 1 5 5 ILE HD13 H 1 0.73 0.01 . 1 . . . . . . . . 5622 1 56 . 1 1 5 5 ILE C C 13 174.82 0.15 . 1 . . . . . . . . 5622 1 57 . 1 1 5 5 ILE CA C 13 59.63 0.15 . 1 . . . . . . . . 5622 1 58 . 1 1 5 5 ILE CB C 13 39.32 0.15 . 1 . . . . . . . . 5622 1 59 . 1 1 5 5 ILE N N 15 127.08 0.15 . 1 . . . . . . . . 5622 1 60 . 1 1 6 6 GLU H H 1 9.06 0.01 . 1 . . . . . . . . 5622 1 61 . 1 1 6 6 GLU HA H 1 5.04 0.01 . 1 . . . . . . . . 5622 1 62 . 1 1 6 6 GLU HB2 H 1 2.06 0.01 . 1 . . . . . . . . 5622 1 63 . 1 1 6 6 GLU HB3 H 1 2.06 0.01 . 1 . . . . . . . . 5622 1 64 . 1 1 6 6 GLU HG2 H 1 1.45 0.01 . 1 . . . . . . . . 5622 1 65 . 1 1 6 6 GLU HG3 H 1 1.45 0.01 . 1 . . . . . . . . 5622 1 66 . 1 1 6 6 GLU C C 13 174.35 0.15 . 1 . . . . . . . . 5622 1 67 . 1 1 6 6 GLU CA C 13 54.29 0.15 . 1 . . . . . . . . 5622 1 68 . 1 1 6 6 GLU CB C 13 33.91 0.15 . 1 . . . . . . . . 5622 1 69 . 1 1 6 6 GLU N N 15 127.46 0.15 . 1 . . . . . . . . 5622 1 70 . 1 1 7 7 VAL H H 1 8.80 0.01 . 1 . . . . . . . . 5622 1 71 . 1 1 7 7 VAL HA H 1 4.94 0.01 . 1 . . . . . . . . 5622 1 72 . 1 1 7 7 VAL HB H 1 1.87 0.01 . 1 . . . . . . . . 5622 1 73 . 1 1 7 7 VAL HG11 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 74 . 1 1 7 7 VAL HG12 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 75 . 1 1 7 7 VAL HG13 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 76 . 1 1 7 7 VAL HG21 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 77 . 1 1 7 7 VAL HG22 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 78 . 1 1 7 7 VAL HG23 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 79 . 1 1 7 7 VAL C C 13 175.50 0.15 . 1 . . . . . . . . 5622 1 80 . 1 1 7 7 VAL CA C 13 59.64 0.15 . 1 . . . . . . . . 5622 1 81 . 1 1 7 7 VAL CB C 13 33.90 0.15 . 1 . . . . . . . . 5622 1 82 . 1 1 7 7 VAL N N 15 122.45 0.15 . 1 . . . . . . . . 5622 1 83 . 1 1 8 8 PHE H H 1 9.40 0.01 . 1 . . . . . . . . 5622 1 84 . 1 1 8 8 PHE HA H 1 5.42 0.01 . 1 . . . . . . . . 5622 1 85 . 1 1 8 8 PHE HB2 H 1 2.95 0.01 . 1 . . . . . . . . 5622 1 86 . 1 1 8 8 PHE HB3 H 1 2.81 0.01 . 1 . . . . . . . . 5622 1 87 . 1 1 8 8 PHE HD1 H 1 6.80 0.01 . 1 . . . . . . . . 5622 1 88 . 1 1 8 8 PHE HD2 H 1 6.80 0.01 . 1 . . . . . . . . 5622 1 89 . 1 1 8 8 PHE HE1 H 1 7.05 0.01 . 1 . . . . . . . . 5622 1 90 . 1 1 8 8 PHE HE2 H 1 7.05 0.01 . 1 . . . . . . . . 5622 1 91 . 1 1 8 8 PHE HZ H 1 6.87 0.01 . 1 . . . . . . . . 5622 1 92 . 1 1 8 8 PHE C C 13 174.04 0.15 . 1 . . . . . . . . 5622 1 93 . 1 1 8 8 PHE CA C 13 57.34 0.15 . 1 . . . . . . . . 5622 1 94 . 1 1 8 8 PHE CB C 13 40.94 0.15 . 1 . . . . . . . . 5622 1 95 . 1 1 8 8 PHE N N 15 126.69 0.15 . 1 . . . . . . . . 5622 1 96 . 1 1 9 9 THR H H 1 7.99 0.01 . 1 . . . . . . . . 5622 1 97 . 1 1 9 9 THR HA H 1 4.37 0.01 . 1 . . . . . . . . 5622 1 98 . 1 1 9 9 THR HB H 1 4.75 0.01 . 1 . . . . . . . . 5622 1 99 . 1 1 9 9 THR C C 13 172.01 0.15 . 1 . . . . . . . . 5622 1 100 . 1 1 9 9 THR CA C 13 59.58 0.15 . 1 . . . . . . . . 5622 1 101 . 1 1 9 9 THR CB C 13 68.44 0.15 . 1 . . . . . . . . 5622 1 102 . 1 1 9 9 THR N N 15 110.88 0.15 . 1 . . . . . . . . 5622 1 103 . 1 1 10 10 SER H H 1 7.61 0.01 . 1 . . . . . . . . 5622 1 104 . 1 1 10 10 SER HA H 1 5.12 0.01 . 1 . . . . . . . . 5622 1 105 . 1 1 10 10 SER HB2 H 1 3.71 0.01 . 2 . . . . . . . . 5622 1 106 . 1 1 10 10 SER HB3 H 1 3.46 0.01 . 2 . . . . . . . . 5622 1 107 . 1 1 10 10 SER CA C 13 56.78 0.15 . 1 . . . . . . . . 5622 1 108 . 1 1 10 10 SER CB C 13 65.25 0.15 . 1 . . . . . . . . 5622 1 109 . 1 1 10 10 SER N N 15 113.58 0.15 . 1 . . . . . . . . 5622 1 110 . 1 1 11 11 PRO HA H 1 4.80 0.01 . 1 . . . . . . . . 5622 1 111 . 1 1 11 11 PRO HB2 H 1 2.78 0.01 . 1 . . . . . . . . 5622 1 112 . 1 1 11 11 PRO HB3 H 1 1.93 0.01 . 1 . . . . . . . . 5622 1 113 . 1 1 11 11 PRO HG2 H 1 1.65 0.01 . 1 . . . . . . . . 5622 1 114 . 1 1 11 11 PRO HG3 H 1 1.65 0.01 . 1 . . . . . . . . 5622 1 115 . 1 1 11 11 PRO HD2 H 1 3.28 0.01 . 1 . . . . . . . . 5622 1 116 . 1 1 11 11 PRO HD3 H 1 3.14 0.01 . 1 . . . . . . . . 5622 1 117 . 1 1 11 11 PRO C C 13 176.30 0.15 . 1 . . . . . . . . 5622 1 118 . 1 1 11 11 PRO CA C 13 63.87 0.15 . 1 . . . . . . . . 5622 1 119 . 1 1 12 12 THR H H 1 8.23 0.01 . 1 . . . . . . . . 5622 1 120 . 1 1 12 12 THR HA H 1 4.41 0.01 . 1 . . . . . . . . 5622 1 121 . 1 1 12 12 THR HB H 1 3.82 0.01 . 1 . . . . . . . . 5622 1 122 . 1 1 12 12 THR HG21 H 1 1.62 0.01 . 1 . . . . . . . . 5622 1 123 . 1 1 12 12 THR HG22 H 1 1.62 0.01 . 1 . . . . . . . . 5622 1 124 . 1 1 12 12 THR HG23 H 1 1.62 0.01 . 1 . . . . . . . . 5622 1 125 . 1 1 12 12 THR C C 13 177.10 0.15 . 1 . . . . . . . . 5622 1 126 . 1 1 12 12 THR CA C 13 58.44 0.15 . 1 . . . . . . . . 5622 1 127 . 1 1 12 12 THR CB C 13 63.87 0.15 . 1 . . . . . . . . 5622 1 128 . 1 1 12 12 THR N N 15 115.12 0.15 . 1 . . . . . . . . 5622 1 129 . 1 1 13 13 CYS H H 1 8.10 0.01 . 1 . . . . . . . . 5622 1 130 . 1 1 13 13 CYS HA H 1 4.31 0.01 . 1 . . . . . . . . 5622 1 131 . 1 1 13 13 CYS HB2 H 1 3.87 0.01 . 1 . . . . . . . . 5622 1 132 . 1 1 13 13 CYS HB3 H 1 3.87 0.01 . 1 . . . . . . . . 5622 1 133 . 1 1 13 13 CYS CA C 13 57.02 0.15 . 1 . . . . . . . . 5622 1 134 . 1 1 13 13 CYS CB C 13 30.02 0.15 . 1 . . . . . . . . 5622 1 135 . 1 1 13 13 CYS N N 15 124.76 0.15 . 1 . . . . . . . . 5622 1 136 . 1 1 14 14 PRO C C 13 174.18 0.15 . 1 . . . . . . . . 5622 1 137 . 1 1 15 15 TYR H H 1 9.25 0.01 . 1 . . . . . . . . 5622 1 138 . 1 1 15 15 TYR HA H 1 4.99 0.01 . 1 . . . . . . . . 5622 1 139 . 1 1 15 15 TYR HB2 H 1 2.99 0.01 . 1 . . . . . . . . 5622 1 140 . 1 1 15 15 TYR HB3 H 1 2.99 0.01 . 1 . . . . . . . . 5622 1 141 . 1 1 15 15 TYR HD1 H 1 7.05 0.01 . 1 . . . . . . . . 5622 1 142 . 1 1 15 15 TYR HD2 H 1 7.05 0.01 . 1 . . . . . . . . 5622 1 143 . 1 1 15 15 TYR HE1 H 1 6.87 0.01 . 1 . . . . . . . . 5622 1 144 . 1 1 15 15 TYR HE2 H 1 6.87 0.01 . 1 . . . . . . . . 5622 1 145 . 1 1 15 15 TYR C C 13 177.89 0.15 . 1 . . . . . . . . 5622 1 146 . 1 1 15 15 TYR CA C 13 59.58 0.15 . 1 . . . . . . . . 5622 1 147 . 1 1 15 15 TYR CB C 13 40.91 0.15 . 1 . . . . . . . . 5622 1 148 . 1 1 15 15 TYR N N 15 112.04 0.15 . 1 . . . . . . . . 5622 1 149 . 1 1 16 16 CYS H H 1 7.47 0.01 . 1 . . . . . . . . 5622 1 150 . 1 1 16 16 CYS HA H 1 4.27 0.01 . 1 . . . . . . . . 5622 1 151 . 1 1 16 16 CYS HB2 H 1 2.43 0.01 . 2 . . . . . . . . 5622 1 152 . 1 1 16 16 CYS HB3 H 1 2.15 0.01 . 2 . . . . . . . . 5622 1 153 . 1 1 16 16 CYS CA C 13 56.09 0.15 . 1 . . . . . . . . 5622 1 154 . 1 1 16 16 CYS CB C 13 30.00 0.15 . 1 . . . . . . . . 5622 1 155 . 1 1 16 16 CYS N N 15 116.67 0.15 . 1 . . . . . . . . 5622 1 156 . 1 1 17 17 PRO HA H 1 4.52 0.01 . 1 . . . . . . . . 5622 1 157 . 1 1 17 17 PRO HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5622 1 158 . 1 1 17 17 PRO HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5622 1 159 . 1 1 17 17 PRO HG2 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 160 . 1 1 17 17 PRO HG3 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 161 . 1 1 17 17 PRO HD2 H 1 3.90 0.01 . 2 . . . . . . . . 5622 1 162 . 1 1 17 17 PRO HD3 H 1 3.77 0.01 . 2 . . . . . . . . 5622 1 163 . 1 1 17 17 PRO C C 13 176.70 0.15 . 1 . . . . . . . . 5622 1 164 . 1 1 17 17 PRO CA C 13 66.68 0.15 . 1 . . . . . . . . 5622 1 165 . 1 1 18 18 MET H H 1 7.54 0.01 . 1 . . . . . . . . 5622 1 166 . 1 1 18 18 MET HA H 1 4.29 0.01 . 1 . . . . . . . . 5622 1 167 . 1 1 18 18 MET HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5622 1 168 . 1 1 18 18 MET HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5622 1 169 . 1 1 18 18 MET HG2 H 1 2.71 0.01 . 2 . . . . . . . . 5622 1 170 . 1 1 18 18 MET HG3 H 1 2.65 0.01 . 2 . . . . . . . . 5622 1 171 . 1 1 18 18 MET HE1 H 1 1.14 0.01 . 1 . . . . . . . . 5622 1 172 . 1 1 18 18 MET HE2 H 1 1.14 0.01 . 1 . . . . . . . . 5622 1 173 . 1 1 18 18 MET HE3 H 1 1.14 0.01 . 1 . . . . . . . . 5622 1 174 . 1 1 18 18 MET C C 13 178.45 0.15 . 1 . . . . . . . . 5622 1 175 . 1 1 18 18 MET CA C 13 59.27 0.15 . 1 . . . . . . . . 5622 1 176 . 1 1 18 18 MET CB C 13 32.39 0.15 . 1 . . . . . . . . 5622 1 177 . 1 1 18 18 MET N N 15 115.89 0.15 . 1 . . . . . . . . 5622 1 178 . 1 1 19 19 ALA H H 1 7.72 0.01 . 1 . . . . . . . . 5622 1 179 . 1 1 19 19 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 5622 1 180 . 1 1 19 19 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5622 1 181 . 1 1 19 19 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5622 1 182 . 1 1 19 19 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5622 1 183 . 1 1 19 19 ALA C C 13 177.88 0.15 . 1 . . . . . . . . 5622 1 184 . 1 1 19 19 ALA CA C 13 54.89 0.15 . 1 . . . . . . . . 5622 1 185 . 1 1 19 19 ALA CB C 13 18.11 0.15 . 1 . . . . . . . . 5622 1 186 . 1 1 19 19 ALA N N 15 122.06 0.15 . 1 . . . . . . . . 5622 1 187 . 1 1 20 20 ILE H H 1 8.10 0.01 . 1 . . . . . . . . 5622 1 188 . 1 1 20 20 ILE HA H 1 3.49 0.01 . 1 . . . . . . . . 5622 1 189 . 1 1 20 20 ILE HB H 1 1.97 0.01 . 1 . . . . . . . . 5622 1 190 . 1 1 20 20 ILE HG12 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 191 . 1 1 20 20 ILE HG13 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 192 . 1 1 20 20 ILE HG21 H 1 0.74 0.01 . 1 . . . . . . . . 5622 1 193 . 1 1 20 20 ILE HG22 H 1 0.74 0.01 . 1 . . . . . . . . 5622 1 194 . 1 1 20 20 ILE HG23 H 1 0.74 0.01 . 1 . . . . . . . . 5622 1 195 . 1 1 20 20 ILE C C 13 179.42 0.15 . 1 . . . . . . . . 5622 1 196 . 1 1 20 20 ILE CA C 13 63.85 0.15 . 1 . . . . . . . . 5622 1 197 . 1 1 20 20 ILE CB C 13 36.74 0.15 . 1 . . . . . . . . 5622 1 198 . 1 1 20 20 ILE N N 15 116.67 0.15 . 1 . . . . . . . . 5622 1 199 . 1 1 21 21 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 5622 1 200 . 1 1 21 21 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 5622 1 201 . 1 1 21 21 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 5622 1 202 . 1 1 21 21 GLU HB3 H 1 2.16 0.01 . 1 . . . . . . . . 5622 1 203 . 1 1 21 21 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . 5622 1 204 . 1 1 21 21 GLU HG3 H 1 2.30 0.01 . 1 . . . . . . . . 5622 1 205 . 1 1 21 21 GLU C C 13 179.51 0.15 . 1 . . . . . . . . 5622 1 206 . 1 1 21 21 GLU CA C 13 59.91 0.15 . 1 . . . . . . . . 5622 1 207 . 1 1 21 21 GLU CB C 13 29.36 0.15 . 1 . . . . . . . . 5622 1 208 . 1 1 21 21 GLU N N 15 118.59 0.15 . 1 . . . . . . . . 5622 1 209 . 1 1 22 22 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 5622 1 210 . 1 1 22 22 VAL HA H 1 4.03 0.01 . 1 . . . . . . . . 5622 1 211 . 1 1 22 22 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5622 1 212 . 1 1 22 22 VAL HG11 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 213 . 1 1 22 22 VAL HG12 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 214 . 1 1 22 22 VAL HG13 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 215 . 1 1 22 22 VAL HG21 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 216 . 1 1 22 22 VAL HG22 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 217 . 1 1 22 22 VAL HG23 H 1 1.03 0.01 . 1 . . . . . . . . 5622 1 218 . 1 1 22 22 VAL C C 13 177.80 0.15 . 1 . . . . . . . . 5622 1 219 . 1 1 22 22 VAL CA C 13 65.56 0.15 . 1 . . . . . . . . 5622 1 220 . 1 1 22 22 VAL CB C 13 31.77 0.15 . 1 . . . . . . . . 5622 1 221 . 1 1 22 22 VAL N N 15 116.28 0.15 . 1 . . . . . . . . 5622 1 222 . 1 1 23 23 VAL H H 1 7.75 0.01 . 1 . . . . . . . . 5622 1 223 . 1 1 23 23 VAL HA H 1 3.71 0.01 . 1 . . . . . . . . 5622 1 224 . 1 1 23 23 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 5622 1 225 . 1 1 23 23 VAL HG11 H 1 0.79 0.01 . 2 . . . . . . . . 5622 1 226 . 1 1 23 23 VAL HG12 H 1 0.79 0.01 . 2 . . . . . . . . 5622 1 227 . 1 1 23 23 VAL HG13 H 1 0.79 0.01 . 2 . . . . . . . . 5622 1 228 . 1 1 23 23 VAL HG21 H 1 0.89 0.01 . 2 . . . . . . . . 5622 1 229 . 1 1 23 23 VAL HG22 H 1 0.89 0.01 . 2 . . . . . . . . 5622 1 230 . 1 1 23 23 VAL HG23 H 1 0.89 0.01 . 2 . . . . . . . . 5622 1 231 . 1 1 23 23 VAL C C 13 177.88 0.15 . 1 . . . . . . . . 5622 1 232 . 1 1 23 23 VAL CA C 13 66.76 0.15 . 1 . . . . . . . . 5622 1 233 . 1 1 23 23 VAL CB C 13 30.93 0.15 . 1 . . . . . . . . 5622 1 234 . 1 1 23 23 VAL N N 15 122.06 0.15 . 1 . . . . . . . . 5622 1 235 . 1 1 24 24 ASP H H 1 8.82 0.01 . 1 . . . . . . . . 5622 1 236 . 1 1 24 24 ASP HA H 1 4.52 0.01 . 1 . . . . . . . . 5622 1 237 . 1 1 24 24 ASP HB2 H 1 2.93 0.01 . 2 . . . . . . . . 5622 1 238 . 1 1 24 24 ASP HB3 H 1 2.57 0.01 . 2 . . . . . . . . 5622 1 239 . 1 1 24 24 ASP C C 13 180.61 0.15 . 1 . . . . . . . . 5622 1 240 . 1 1 24 24 ASP CA C 13 57.64 0.15 . 1 . . . . . . . . 5622 1 241 . 1 1 24 24 ASP CB C 13 39.35 0.15 . 1 . . . . . . . . 5622 1 242 . 1 1 24 24 ASP N N 15 123.22 0.15 . 1 . . . . . . . . 5622 1 243 . 1 1 25 25 GLU H H 1 8.26 0.01 . 1 . . . . . . . . 5622 1 244 . 1 1 25 25 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . 5622 1 245 . 1 1 25 25 GLU HB2 H 1 2.26 0.01 . 1 . . . . . . . . 5622 1 246 . 1 1 25 25 GLU HB3 H 1 1.59 0.01 . 1 . . . . . . . . 5622 1 247 . 1 1 25 25 GLU HG2 H 1 2.56 0.01 . 1 . . . . . . . . 5622 1 248 . 1 1 25 25 GLU HG3 H 1 2.56 0.01 . 1 . . . . . . . . 5622 1 249 . 1 1 25 25 GLU C C 13 179.93 0.15 . 1 . . . . . . . . 5622 1 250 . 1 1 25 25 GLU CA C 13 59.88 0.15 . 1 . . . . . . . . 5622 1 251 . 1 1 25 25 GLU CB C 13 28.78 0.15 . 1 . . . . . . . . 5622 1 252 . 1 1 25 25 GLU N N 15 121.68 0.15 . 1 . . . . . . . . 5622 1 253 . 1 1 26 26 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 5622 1 254 . 1 1 26 26 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 5622 1 255 . 1 1 26 26 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 5622 1 256 . 1 1 26 26 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 5622 1 257 . 1 1 26 26 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 5622 1 258 . 1 1 26 26 ALA C C 13 179.00 0.15 . 1 . . . . . . . . 5622 1 259 . 1 1 26 26 ALA CA C 13 55.01 0.15 . 1 . . . . . . . . 5622 1 260 . 1 1 26 26 ALA CB C 13 16.79 0.15 . 1 . . . . . . . . 5622 1 261 . 1 1 26 26 ALA N N 15 123.22 0.15 . 1 . . . . . . . . 5622 1 262 . 1 1 27 27 LYS H H 1 8.66 0.01 . 1 . . . . . . . . 5622 1 263 . 1 1 27 27 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 5622 1 264 . 1 1 27 27 LYS HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 265 . 1 1 27 27 LYS HB3 H 1 1.68 0.01 . 1 . . . . . . . . 5622 1 266 . 1 1 27 27 LYS HG2 H 1 1.10 0.01 . 1 . . . . . . . . 5622 1 267 . 1 1 27 27 LYS HG3 H 1 1.10 0.01 . 1 . . . . . . . . 5622 1 268 . 1 1 27 27 LYS HD2 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 269 . 1 1 27 27 LYS HD3 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 270 . 1 1 27 27 LYS HE2 H 1 2.29 0.01 . 1 . . . . . . . . 5622 1 271 . 1 1 27 27 LYS HE3 H 1 2.29 0.01 . 1 . . . . . . . . 5622 1 272 . 1 1 27 27 LYS HZ1 H 1 7.27 0.01 . 1 . . . . . . . . 5622 1 273 . 1 1 27 27 LYS HZ2 H 1 7.27 0.01 . 1 . . . . . . . . 5622 1 274 . 1 1 27 27 LYS HZ3 H 1 7.27 0.01 . 1 . . . . . . . . 5622 1 275 . 1 1 27 27 LYS C C 13 175.38 0.15 . 1 . . . . . . . . 5622 1 276 . 1 1 27 27 LYS CA C 13 58.35 0.15 . 1 . . . . . . . . 5622 1 277 . 1 1 27 27 LYS CB C 13 31.50 0.15 . 1 . . . . . . . . 5622 1 278 . 1 1 27 27 LYS N N 15 120.91 0.15 . 1 . . . . . . . . 5622 1 279 . 1 1 28 28 LYS H H 1 7.81 0.01 . 1 . . . . . . . . 5622 1 280 . 1 1 28 28 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 5622 1 281 . 1 1 28 28 LYS HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5622 1 282 . 1 1 28 28 LYS HB3 H 1 1.58 0.01 . 1 . . . . . . . . 5622 1 283 . 1 1 28 28 LYS HG2 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 284 . 1 1 28 28 LYS HG3 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 285 . 1 1 28 28 LYS HD2 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 286 . 1 1 28 28 LYS HD3 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 287 . 1 1 28 28 LYS HE2 H 1 2.00 0.01 . 1 . . . . . . . . 5622 1 288 . 1 1 28 28 LYS HE3 H 1 2.00 0.01 . 1 . . . . . . . . 5622 1 289 . 1 1 28 28 LYS HZ1 H 1 7.52 0.01 . 1 . . . . . . . . 5622 1 290 . 1 1 28 28 LYS HZ2 H 1 7.52 0.01 . 1 . . . . . . . . 5622 1 291 . 1 1 28 28 LYS HZ3 H 1 7.52 0.01 . 1 . . . . . . . . 5622 1 292 . 1 1 28 28 LYS C C 13 177.87 0.15 . 1 . . . . . . . . 5622 1 293 . 1 1 28 28 LYS CA C 13 59.44 0.15 . 1 . . . . . . . . 5622 1 294 . 1 1 28 28 LYS CB C 13 32.30 0.15 . 1 . . . . . . . . 5622 1 295 . 1 1 28 28 LYS N N 15 120.14 0.15 . 1 . . . . . . . . 5622 1 296 . 1 1 29 29 GLU H H 1 7.61 0.01 . 1 . . . . . . . . 5622 1 297 . 1 1 29 29 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 5622 1 298 . 1 1 29 29 GLU HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 299 . 1 1 29 29 GLU HB3 H 1 1.26 0.01 . 1 . . . . . . . . 5622 1 300 . 1 1 29 29 GLU HG2 H 1 1.74 0.01 . 1 . . . . . . . . 5622 1 301 . 1 1 29 29 GLU HG3 H 1 1.74 0.01 . 1 . . . . . . . . 5622 1 302 . 1 1 29 29 GLU C C 13 177.72 0.15 . 1 . . . . . . . . 5622 1 303 . 1 1 29 29 GLU CA C 13 58.29 0.15 . 1 . . . . . . . . 5622 1 304 . 1 1 29 29 GLU CB C 13 30.14 0.15 . 1 . . . . . . . . 5622 1 305 . 1 1 29 29 GLU N N 15 118.21 0.15 . 1 . . . . . . . . 5622 1 306 . 1 1 30 30 PHE H H 1 8.77 0.01 . 1 . . . . . . . . 5622 1 307 . 1 1 30 30 PHE HA H 1 4.38 0.01 . 1 . . . . . . . . 5622 1 308 . 1 1 30 30 PHE HB2 H 1 2.98 0.01 . 1 . . . . . . . . 5622 1 309 . 1 1 30 30 PHE HB3 H 1 2.63 0.01 . 1 . . . . . . . . 5622 1 310 . 1 1 30 30 PHE HD1 H 1 6.69 0.01 . 1 . . . . . . . . 5622 1 311 . 1 1 30 30 PHE HD2 H 1 6.69 0.01 . 1 . . . . . . . . 5622 1 312 . 1 1 30 30 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 5622 1 313 . 1 1 30 30 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 5622 1 314 . 1 1 30 30 PHE HZ H 1 6.97 0.01 . 1 . . . . . . . . 5622 1 315 . 1 1 30 30 PHE C C 13 173.58 0.15 . 1 . . . . . . . . 5622 1 316 . 1 1 30 30 PHE CA C 13 59.39 0.15 . 1 . . . . . . . . 5622 1 317 . 1 1 30 30 PHE CB C 13 40.74 0.15 . 1 . . . . . . . . 5622 1 318 . 1 1 30 30 PHE N N 15 113.58 0.15 . 1 . . . . . . . . 5622 1 319 . 1 1 31 31 GLY H H 1 8.30 0.01 . 1 . . . . . . . . 5622 1 320 . 1 1 31 31 GLY HA2 H 1 3.93 0.01 . 2 . . . . . . . . 5622 1 321 . 1 1 31 31 GLY HA3 H 1 3.31 0.01 . 2 . . . . . . . . 5622 1 322 . 1 1 31 31 GLY C C 13 175.63 0.15 . 1 . . . . . . . . 5622 1 323 . 1 1 31 31 GLY CA C 13 47.39 0.15 . 1 . . . . . . . . 5622 1 324 . 1 1 31 31 GLY N N 15 111.63 0.15 . 1 . . . . . . . . 5622 1 325 . 1 1 32 32 ASP H H 1 8.85 0.01 . 1 . . . . . . . . 5622 1 326 . 1 1 32 32 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 5622 1 327 . 1 1 32 32 ASP HB2 H 1 2.80 0.01 . 2 . . . . . . . . 5622 1 328 . 1 1 32 32 ASP HB3 H 1 2.35 0.01 . 2 . . . . . . . . 5622 1 329 . 1 1 32 32 ASP C C 13 176.73 0.15 . 1 . . . . . . . . 5622 1 330 . 1 1 32 32 ASP CA C 13 55.29 0.15 . 1 . . . . . . . . 5622 1 331 . 1 1 32 32 ASP CB C 13 39.98 0.15 . 1 . . . . . . . . 5622 1 332 . 1 1 32 32 ASP N N 15 125.53 0.15 . 1 . . . . . . . . 5622 1 333 . 1 1 33 33 LYS H H 1 7.92 0.01 . 1 . . . . . . . . 5622 1 334 . 1 1 33 33 LYS HA H 1 4.28 0.01 . 1 . . . . . . . . 5622 1 335 . 1 1 33 33 LYS HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5622 1 336 . 1 1 33 33 LYS HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5622 1 337 . 1 1 33 33 LYS HG2 H 1 1.52 0.01 . 1 . . . . . . . . 5622 1 338 . 1 1 33 33 LYS HG3 H 1 1.52 0.01 . 1 . . . . . . . . 5622 1 339 . 1 1 33 33 LYS HD2 H 1 1.72 0.01 . 2 . . . . . . . . 5622 1 340 . 1 1 33 33 LYS HD3 H 1 1.73 0.01 . 2 . . . . . . . . 5622 1 341 . 1 1 33 33 LYS HE2 H 1 2.58 0.01 . 1 . . . . . . . . 5622 1 342 . 1 1 33 33 LYS HE3 H 1 2.58 0.01 . 1 . . . . . . . . 5622 1 343 . 1 1 33 33 LYS HZ1 H 1 7.49 0.01 . 1 . . . . . . . . 5622 1 344 . 1 1 33 33 LYS HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 5622 1 345 . 1 1 33 33 LYS HZ3 H 1 7.49 0.01 . 1 . . . . . . . . 5622 1 346 . 1 1 33 33 LYS C C 13 176.56 0.15 . 1 . . . . . . . . 5622 1 347 . 1 1 33 33 LYS CA C 13 57.98 0.15 . 1 . . . . . . . . 5622 1 348 . 1 1 33 33 LYS CB C 13 33.39 0.15 . 1 . . . . . . . . 5622 1 349 . 1 1 33 33 LYS N N 15 117.44 0.15 . 1 . . . . . . . . 5622 1 350 . 1 1 34 34 ILE H H 1 7.60 0.01 . 1 . . . . . . . . 5622 1 351 . 1 1 34 34 ILE HA H 1 5.34 0.01 . 1 . . . . . . . . 5622 1 352 . 1 1 34 34 ILE HB H 1 1.68 0.01 . 1 . . . . . . . . 5622 1 353 . 1 1 34 34 ILE HG12 H 1 1.80 0.01 . 1 . . . . . . . . 5622 1 354 . 1 1 34 34 ILE HG13 H 1 1.80 0.01 . 1 . . . . . . . . 5622 1 355 . 1 1 34 34 ILE HD11 H 1 0.48 0.01 . 1 . . . . . . . . 5622 1 356 . 1 1 34 34 ILE HD12 H 1 0.48 0.01 . 1 . . . . . . . . 5622 1 357 . 1 1 34 34 ILE HD13 H 1 0.48 0.01 . 1 . . . . . . . . 5622 1 358 . 1 1 34 34 ILE C C 13 176.87 0.15 . 1 . . . . . . . . 5622 1 359 . 1 1 34 34 ILE CA C 13 58.27 0.15 . 1 . . . . . . . . 5622 1 360 . 1 1 34 34 ILE CB C 13 41.51 0.15 . 1 . . . . . . . . 5622 1 361 . 1 1 34 34 ILE N N 15 108.18 0.15 . 1 . . . . . . . . 5622 1 362 . 1 1 35 35 ASP H H 1 8.52 0.01 . 1 . . . . . . . . 5622 1 363 . 1 1 35 35 ASP HA H 1 4.95 0.01 . 1 . . . . . . . . 5622 1 364 . 1 1 35 35 ASP HB2 H 1 2.69 0.01 . 2 . . . . . . . . 5622 1 365 . 1 1 35 35 ASP HB3 H 1 2.37 0.01 . 2 . . . . . . . . 5622 1 366 . 1 1 35 35 ASP C C 13 174.43 0.15 . 1 . . . . . . . . 5622 1 367 . 1 1 35 35 ASP CA C 13 52.90 0.15 . 1 . . . . . . . . 5622 1 368 . 1 1 35 35 ASP CB C 13 44.12 0.15 . 1 . . . . . . . . 5622 1 369 . 1 1 35 35 ASP N N 15 122.06 0.15 . 1 . . . . . . . . 5622 1 370 . 1 1 36 36 VAL H H 1 8.55 0.01 . 1 . . . . . . . . 5622 1 371 . 1 1 36 36 VAL HA H 1 4.76 0.01 . 1 . . . . . . . . 5622 1 372 . 1 1 36 36 VAL HB H 1 1.91 0.01 . 1 . . . . . . . . 5622 1 373 . 1 1 36 36 VAL HG11 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 374 . 1 1 36 36 VAL HG12 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 375 . 1 1 36 36 VAL HG13 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 376 . 1 1 36 36 VAL HG21 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 377 . 1 1 36 36 VAL HG22 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 378 . 1 1 36 36 VAL HG23 H 1 0.70 0.01 . 1 . . . . . . . . 5622 1 379 . 1 1 36 36 VAL C C 13 174.98 0.15 . 1 . . . . . . . . 5622 1 380 . 1 1 36 36 VAL CA C 13 61.32 0.15 . 1 . . . . . . . . 5622 1 381 . 1 1 36 36 VAL CB C 13 33.96 0.15 . 1 . . . . . . . . 5622 1 382 . 1 1 36 36 VAL N N 15 123.99 0.15 . 1 . . . . . . . . 5622 1 383 . 1 1 37 37 GLU H H 1 8.91 0.01 . 1 . . . . . . . . 5622 1 384 . 1 1 37 37 GLU HA H 1 4.60 0.01 . 1 . . . . . . . . 5622 1 385 . 1 1 37 37 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5622 1 386 . 1 1 37 37 GLU HB3 H 1 1.80 0.01 . 2 . . . . . . . . 5622 1 387 . 1 1 37 37 GLU HG2 H 1 2.21 0.01 . 2 . . . . . . . . 5622 1 388 . 1 1 37 37 GLU HG3 H 1 2.13 0.01 . 2 . . . . . . . . 5622 1 389 . 1 1 37 37 GLU C C 13 174.13 0.15 . 1 . . . . . . . . 5622 1 390 . 1 1 37 37 GLU CA C 13 54.76 0.15 . 1 . . . . . . . . 5622 1 391 . 1 1 37 37 GLU CB C 13 32.48 0.15 . 1 . . . . . . . . 5622 1 392 . 1 1 37 37 GLU N N 15 129.01 0.15 . 1 . . . . . . . . 5622 1 393 . 1 1 38 38 LYS H H 1 8.63 0.01 . 1 . . . . . . . . 5622 1 394 . 1 1 38 38 LYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5622 1 395 . 1 1 38 38 LYS HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5622 1 396 . 1 1 38 38 LYS HB3 H 1 1.61 0.01 . 2 . . . . . . . . 5622 1 397 . 1 1 38 38 LYS HG2 H 1 0.95 0.01 . 1 . . . . . . . . 5622 1 398 . 1 1 38 38 LYS HG3 H 1 0.95 0.01 . 1 . . . . . . . . 5622 1 399 . 1 1 38 38 LYS HD2 H 1 1.24 0.01 . 1 . . . . . . . . 5622 1 400 . 1 1 38 38 LYS HD3 H 1 1.24 0.01 . 1 . . . . . . . . 5622 1 401 . 1 1 38 38 LYS HE2 H 1 3.28 0.01 . 2 . . . . . . . . 5622 1 402 . 1 1 38 38 LYS HE3 H 1 3.14 0.01 . 2 . . . . . . . . 5622 1 403 . 1 1 38 38 LYS HZ1 H 1 7.75 0.01 . 1 . . . . . . . . 5622 1 404 . 1 1 38 38 LYS HZ2 H 1 7.75 0.01 . 1 . . . . . . . . 5622 1 405 . 1 1 38 38 LYS HZ3 H 1 7.75 0.01 . 1 . . . . . . . . 5622 1 406 . 1 1 38 38 LYS C C 13 175.57 0.15 . 1 . . . . . . . . 5622 1 407 . 1 1 38 38 LYS CA C 13 55.42 0.15 . 1 . . . . . . . . 5622 1 408 . 1 1 38 38 LYS CB C 13 32.73 0.15 . 1 . . . . . . . . 5622 1 409 . 1 1 38 38 LYS N N 15 125.92 0.15 . 1 . . . . . . . . 5622 1 410 . 1 1 39 39 ILE H H 1 9.17 0.01 . 1 . . . . . . . . 5622 1 411 . 1 1 39 39 ILE HA H 1 4.14 0.01 . 1 . . . . . . . . 5622 1 412 . 1 1 39 39 ILE HB H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 413 . 1 1 39 39 ILE HG12 H 1 0.93 0.01 . 1 . . . . . . . . 5622 1 414 . 1 1 39 39 ILE HG13 H 1 0.93 0.01 . 1 . . . . . . . . 5622 1 415 . 1 1 39 39 ILE HD11 H 1 0.87 0.01 . 1 . . . . . . . . 5622 1 416 . 1 1 39 39 ILE HD12 H 1 0.87 0.01 . 1 . . . . . . . . 5622 1 417 . 1 1 39 39 ILE HD13 H 1 0.87 0.01 . 1 . . . . . . . . 5622 1 418 . 1 1 39 39 ILE C C 13 173.76 0.15 . 1 . . . . . . . . 5622 1 419 . 1 1 39 39 ILE CA C 13 60.90 0.15 . 1 . . . . . . . . 5622 1 420 . 1 1 39 39 ILE CB C 13 40.94 0.15 . 1 . . . . . . . . 5622 1 421 . 1 1 39 39 ILE N N 15 127.85 0.15 . 1 . . . . . . . . 5622 1 422 . 1 1 40 40 ASP H H 1 8.84 0.01 . 1 . . . . . . . . 5622 1 423 . 1 1 40 40 ASP HA H 1 4.99 0.01 . 1 . . . . . . . . 5622 1 424 . 1 1 40 40 ASP HB2 H 1 2.86 0.01 . 2 . . . . . . . . 5622 1 425 . 1 1 40 40 ASP HB3 H 1 2.34 0.01 . 2 . . . . . . . . 5622 1 426 . 1 1 40 40 ASP C C 13 178.69 0.15 . 1 . . . . . . . . 5622 1 427 . 1 1 40 40 ASP CA C 13 52.11 0.15 . 1 . . . . . . . . 5622 1 428 . 1 1 40 40 ASP CB C 13 41.80 0.15 . 1 . . . . . . . . 5622 1 429 . 1 1 40 40 ASP N N 15 128.62 0.15 . 1 . . . . . . . . 5622 1 430 . 1 1 41 41 ILE H H 1 9.02 0.01 . 1 . . . . . . . . 5622 1 431 . 1 1 41 41 ILE HA H 1 3.86 0.01 . 1 . . . . . . . . 5622 1 432 . 1 1 41 41 ILE HB H 1 1.87 0.01 . 1 . . . . . . . . 5622 1 433 . 1 1 41 41 ILE HG12 H 1 1.68 0.01 . 2 . . . . . . . . 5622 1 434 . 1 1 41 41 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . 5622 1 435 . 1 1 41 41 ILE HG21 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 436 . 1 1 41 41 ILE HG22 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 437 . 1 1 41 41 ILE HG23 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 438 . 1 1 41 41 ILE HD11 H 1 0.63 0.01 . 1 . . . . . . . . 5622 1 439 . 1 1 41 41 ILE HD12 H 1 0.63 0.01 . 1 . . . . . . . . 5622 1 440 . 1 1 41 41 ILE HD13 H 1 0.63 0.01 . 1 . . . . . . . . 5622 1 441 . 1 1 41 41 ILE C C 13 176.68 0.15 . 1 . . . . . . . . 5622 1 442 . 1 1 41 41 ILE CA C 13 63.60 0.15 . 1 . . . . . . . . 5622 1 443 . 1 1 41 41 ILE CB C 13 38.15 0.15 . 1 . . . . . . . . 5622 1 444 . 1 1 41 41 ILE N N 15 121.29 0.15 . 1 . . . . . . . . 5622 1 445 . 1 1 42 42 MET H H 1 9.21 0.01 . 1 . . . . . . . . 5622 1 446 . 1 1 42 42 MET HA H 1 4.57 0.01 . 1 . . . . . . . . 5622 1 447 . 1 1 42 42 MET HB2 H 1 2.54 0.01 . 2 . . . . . . . . 5622 1 448 . 1 1 42 42 MET HB3 H 1 2.25 0.01 . 2 . . . . . . . . 5622 1 449 . 1 1 42 42 MET HG2 H 1 2.78 0.01 . 1 . . . . . . . . 5622 1 450 . 1 1 42 42 MET HG3 H 1 2.78 0.01 . 1 . . . . . . . . 5622 1 451 . 1 1 42 42 MET HE1 H 1 2.14 0.01 . 1 . . . . . . . . 5622 1 452 . 1 1 42 42 MET HE2 H 1 2.14 0.01 . 1 . . . . . . . . 5622 1 453 . 1 1 42 42 MET HE3 H 1 2.14 0.01 . 1 . . . . . . . . 5622 1 454 . 1 1 42 42 MET C C 13 177.82 0.15 . 1 . . . . . . . . 5622 1 455 . 1 1 42 42 MET CA C 13 55.61 0.15 . 1 . . . . . . . . 5622 1 456 . 1 1 42 42 MET CB C 13 30.58 0.15 . 1 . . . . . . . . 5622 1 457 . 1 1 42 42 MET N N 15 118.59 0.15 . 1 . . . . . . . . 5622 1 458 . 1 1 43 43 VAL H H 1 7.71 0.01 . 1 . . . . . . . . 5622 1 459 . 1 1 43 43 VAL HA H 1 4.05 0.01 . 1 . . . . . . . . 5622 1 460 . 1 1 43 43 VAL HB H 1 2.18 0.01 . 1 . . . . . . . . 5622 1 461 . 1 1 43 43 VAL HG11 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 462 . 1 1 43 43 VAL HG12 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 463 . 1 1 43 43 VAL HG13 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 464 . 1 1 43 43 VAL HG21 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 465 . 1 1 43 43 VAL HG22 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 466 . 1 1 43 43 VAL HG23 H 1 0.96 0.01 . 1 . . . . . . . . 5622 1 467 . 1 1 43 43 VAL C C 13 176.01 0.15 . 1 . . . . . . . . 5622 1 468 . 1 1 43 43 VAL CA C 13 63.75 0.15 . 1 . . . . . . . . 5622 1 469 . 1 1 43 43 VAL CB C 13 33.51 0.15 . 1 . . . . . . . . 5622 1 470 . 1 1 43 43 VAL N N 15 118.98 0.15 . 1 . . . . . . . . 5622 1 471 . 1 1 44 44 ASP H H 1 8.28 0.01 . 1 . . . . . . . . 5622 1 472 . 1 1 44 44 ASP HA H 1 4.97 0.01 . 1 . . . . . . . . 5622 1 473 . 1 1 44 44 ASP HB2 H 1 2.84 0.01 . 2 . . . . . . . . 5622 1 474 . 1 1 44 44 ASP HB3 H 1 2.45 0.01 . 2 . . . . . . . . 5622 1 475 . 1 1 44 44 ASP C C 13 175.13 0.15 . 1 . . . . . . . . 5622 1 476 . 1 1 44 44 ASP CA C 13 53.26 0.15 . 1 . . . . . . . . 5622 1 477 . 1 1 44 44 ASP CB C 13 41.61 0.15 . 1 . . . . . . . . 5622 1 478 . 1 1 44 44 ASP N N 15 121.68 0.15 . 1 . . . . . . . . 5622 1 479 . 1 1 45 45 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 5622 1 480 . 1 1 45 45 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 5622 1 481 . 1 1 45 45 ARG HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5622 1 482 . 1 1 45 45 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . 5622 1 483 . 1 1 45 45 ARG HG2 H 1 1.64 0.0 . 1 . . . . . . . . 5622 1 484 . 1 1 45 45 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5622 1 485 . 1 1 45 45 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . 5622 1 486 . 1 1 45 45 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . 5622 1 487 . 1 1 45 45 ARG C C 13 178.08 0.15 . 1 . . . . . . . . 5622 1 488 . 1 1 45 45 ARG CA C 13 57.15 0.15 . 1 . . . . . . . . 5622 1 489 . 1 1 45 45 ARG CB C 13 31.07 0.15 . 1 . . . . . . . . 5622 1 490 . 1 1 45 45 ARG N N 15 121.29 0.15 . 1 . . . . . . . . 5622 1 491 . 1 1 46 46 GLU H H 1 8.44 0.15 . 1 . . . . . . . . 5622 1 492 . 1 1 46 46 GLU HA H 1 3.94 0.01 . 1 . . . . . . . . 5622 1 493 . 1 1 46 46 GLU HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5622 1 494 . 1 1 46 46 GLU HB3 H 1 1.95 0.01 . 2 . . . . . . . . 5622 1 495 . 1 1 46 46 GLU HG2 H 1 2.36 0.01 . 1 . . . . . . . . 5622 1 496 . 1 1 46 46 GLU HG3 H 1 2.12 0.01 . 1 . . . . . . . . 5622 1 497 . 1 1 46 46 GLU C C 13 179.23 0.15 . 1 . . . . . . . . 5622 1 498 . 1 1 46 46 GLU CA C 13 60.57 0.15 . 1 . . . . . . . . 5622 1 499 . 1 1 46 46 GLU CB C 13 29.22 0.15 . 1 . . . . . . . . 5622 1 500 . 1 1 46 46 GLU N N 15 118.21 0.15 . 1 . . . . . . . . 5622 1 501 . 1 1 47 47 LYS H H 1 8.38 0.01 . 1 . . . . . . . . 5622 1 502 . 1 1 47 47 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 5622 1 503 . 1 1 47 47 LYS HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5622 1 504 . 1 1 47 47 LYS HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5622 1 505 . 1 1 47 47 LYS HG2 H 1 1.02 0.01 . 1 . . . . . . . . 5622 1 506 . 1 1 47 47 LYS HG3 H 1 1.02 0.01 . 1 . . . . . . . . 5622 1 507 . 1 1 47 47 LYS HD2 H 1 1.38 0.01 . 1 . . . . . . . . 5622 1 508 . 1 1 47 47 LYS HD3 H 1 1.38 0.01 . 1 . . . . . . . . 5622 1 509 . 1 1 47 47 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 5622 1 510 . 1 1 47 47 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 5622 1 511 . 1 1 47 47 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 5622 1 512 . 1 1 47 47 LYS C C 13 177.70 0.15 . 1 . . . . . . . . 5622 1 513 . 1 1 47 47 LYS CA C 13 58.17 0.15 . 1 . . . . . . . . 5622 1 514 . 1 1 47 47 LYS CB C 13 31.91 0.15 . 1 . . . . . . . . 5622 1 515 . 1 1 47 47 LYS N N 15 119.36 0.15 . 1 . . . . . . . . 5622 1 516 . 1 1 48 48 ALA H H 1 7.91 0.01 . 1 . . . . . . . . 5622 1 517 . 1 1 48 48 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 5622 1 518 . 1 1 48 48 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 5622 1 519 . 1 1 48 48 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 5622 1 520 . 1 1 48 48 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5622 1 521 . 1 1 48 48 ALA C C 13 179.95 0.15 . 1 . . . . . . . . 5622 1 522 . 1 1 48 48 ALA CA C 13 55.19 0.15 . 1 . . . . . . . . 5622 1 523 . 1 1 48 48 ALA CB C 13 17.83 0.15 . 1 . . . . . . . . 5622 1 524 . 1 1 48 48 ALA N N 15 120.52 0.15 . 1 . . . . . . . . 5622 1 525 . 1 1 49 49 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 5622 1 526 . 1 1 49 49 ILE HA H 1 3.80 0.01 . 1 . . . . . . . . 5622 1 527 . 1 1 49 49 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 528 . 1 1 49 49 ILE HG12 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 529 . 1 1 49 49 ILE HG13 H 1 0.86 0.01 . 1 . . . . . . . . 5622 1 530 . 1 1 49 49 ILE C C 13 175.13 0.15 . 1 . . . . . . . . 5622 1 531 . 1 1 49 49 ILE CA C 13 64.28 0.15 . 1 . . . . . . . . 5622 1 532 . 1 1 49 49 ILE CB C 13 37.91 0.15 . 1 . . . . . . . . 5622 1 533 . 1 1 49 49 ILE N N 15 117.82 0.15 . 1 . . . . . . . . 5622 1 534 . 1 1 50 50 GLU H H 1 8.00 0.01 . 1 . . . . . . . . 5622 1 535 . 1 1 50 50 GLU HA H 1 3.93 0.01 . 1 . . . . . . . . 5622 1 536 . 1 1 50 50 GLU HB2 H 1 2.04 0.01 . 2 . . . . . . . . 5622 1 537 . 1 1 50 50 GLU HB3 H 1 1.90 0.01 . 2 . . . . . . . . 5622 1 538 . 1 1 50 50 GLU HG2 H 1 2.26 0.01 . 1 . . . . . . . . 5622 1 539 . 1 1 50 50 GLU HG3 H 1 2.26 0.01 . 1 . . . . . . . . 5622 1 540 . 1 1 50 50 GLU C C 13 178.83 0.15 . 1 . . . . . . . . 5622 1 541 . 1 1 50 50 GLU CA C 13 59.44 0.15 . 1 . . . . . . . . 5622 1 542 . 1 1 50 50 GLU CB C 13 29.27 0.15 . 1 . . . . . . . . 5622 1 543 . 1 1 50 50 GLU N N 15 122.84 0.15 . 1 . . . . . . . . 5622 1 544 . 1 1 51 51 TYR H H 1 7.97 0.01 . 1 . . . . . . . . 5622 1 545 . 1 1 51 51 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . 5622 1 546 . 1 1 51 51 TYR HB2 H 1 2.97 0.01 . 2 . . . . . . . . 5622 1 547 . 1 1 51 51 TYR HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5622 1 548 . 1 1 51 51 TYR HD1 H 1 6.81 0.01 . 1 . . . . . . . . 5622 1 549 . 1 1 51 51 TYR HD2 H 1 6.81 0.01 . 1 . . . . . . . . 5622 1 550 . 1 1 51 51 TYR C C 13 176.68 0.15 . 1 . . . . . . . . 5622 1 551 . 1 1 51 51 TYR CA C 13 56.80 0.15 . 1 . . . . . . . . 5622 1 552 . 1 1 51 51 TYR CB C 13 38.43 0.15 . 1 . . . . . . . . 5622 1 553 . 1 1 51 51 TYR N N 15 115.12 0.15 . 1 . . . . . . . . 5622 1 554 . 1 1 52 52 GLY H H 1 7.93 0.01 . 1 . . . . . . . . 5622 1 555 . 1 1 52 52 GLY HA2 H 1 3.29 0.01 . 2 . . . . . . . . 5622 1 556 . 1 1 52 52 GLY HA3 H 1 3.85 0.01 . 2 . . . . . . . . 5622 1 557 . 1 1 52 52 GLY C C 13 175.20 0.15 . 1 . . . . . . . . 5622 1 558 . 1 1 52 52 GLY CA C 13 46.47 0.15 . 1 . . . . . . . . 5622 1 559 . 1 1 52 52 GLY N N 15 110.50 0.15 . 1 . . . . . . . . 5622 1 560 . 1 1 53 53 LEU H H 1 7.79 0.01 . 1 . . . . . . . . 5622 1 561 . 1 1 53 53 LEU HA H 1 4.01 0.01 . 1 . . . . . . . . 5622 1 562 . 1 1 53 53 LEU HB2 H 1 1.50 0.01 . 1 . . . . . . . . 5622 1 563 . 1 1 53 53 LEU HB3 H 1 1.50 0.01 . 1 . . . . . . . . 5622 1 564 . 1 1 53 53 LEU HG H 1 1.45 0.01 . 1 . . . . . . . . 5622 1 565 . 1 1 53 53 LEU HD11 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 566 . 1 1 53 53 LEU HD12 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 567 . 1 1 53 53 LEU HD13 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 568 . 1 1 53 53 LEU HD21 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 569 . 1 1 53 53 LEU HD22 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 570 . 1 1 53 53 LEU HD23 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 571 . 1 1 53 53 LEU C C 13 176.84 0.15 . 1 . . . . . . . . 5622 1 572 . 1 1 53 53 LEU CA C 13 55.50 0.15 . 1 . . . . . . . . 5622 1 573 . 1 1 53 53 LEU CB C 13 42.64 0.15 . 1 . . . . . . . . 5622 1 574 . 1 1 53 53 LEU N N 15 117.44 0.15 . 1 . . . . . . . . 5622 1 575 . 1 1 54 54 MET H H 1 8.38 0.01 . 1 . . . . . . . . 5622 1 576 . 1 1 54 54 MET HA H 1 4.59 0.01 . 1 . . . . . . . . 5622 1 577 . 1 1 54 54 MET HB2 H 1 2.47 0.01 . 1 . . . . . . . . 5622 1 578 . 1 1 54 54 MET HB3 H 1 2.47 0.01 . 1 . . . . . . . . 5622 1 579 . 1 1 54 54 MET HG2 H 1 1.98 0.01 . 1 . . . . . . . . 5622 1 580 . 1 1 54 54 MET C C 13 174.87 0.15 . 1 . . . . . . . . 5622 1 581 . 1 1 54 54 MET CA C 13 59.61 0.15 . 1 . . . . . . . . 5622 1 582 . 1 1 54 54 MET CB C 13 32.80 0.15 . 1 . . . . . . . . 5622 1 583 . 1 1 54 54 MET N N 15 122.06 0.15 . 1 . . . . . . . . 5622 1 584 . 1 1 55 55 ALA H H 1 7.57 0.01 . 1 . . . . . . . . 5622 1 585 . 1 1 55 55 ALA HA H 1 4.55 0.01 . 1 . . . . . . . . 5622 1 586 . 1 1 55 55 ALA HB1 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 587 . 1 1 55 55 ALA HB2 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 588 . 1 1 55 55 ALA HB3 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 589 . 1 1 55 55 ALA C C 13 174.38 0.15 . 1 . . . . . . . . 5622 1 590 . 1 1 55 55 ALA CA C 13 51.49 0.15 . 1 . . . . . . . . 5622 1 591 . 1 1 55 55 ALA CB C 13 21.91 0.15 . 1 . . . . . . . . 5622 1 592 . 1 1 55 55 ALA N N 15 121.68 0.15 . 1 . . . . . . . . 5622 1 593 . 1 1 56 56 VAL H H 1 7.69 0.01 . 1 . . . . . . . . 5622 1 594 . 1 1 56 56 VAL HA H 1 4.43 0.01 . 1 . . . . . . . . 5622 1 595 . 1 1 56 56 VAL HB H 1 2.30 0.01 . 1 . . . . . . . . 5622 1 596 . 1 1 56 56 VAL HG11 H 1 0.93 0.01 . 1 . . . . . . . . 5622 1 597 . 1 1 56 56 VAL HG12 H 1 0.93 0.01 . 1 . . . . . . . . 5622 1 598 . 1 1 56 56 VAL HG13 H 1 0.93 0.01 . 1 . . . . . . . . 5622 1 599 . 1 1 56 56 VAL HG21 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 600 . 1 1 56 56 VAL HG22 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 601 . 1 1 56 56 VAL HG23 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 602 . 1 1 56 56 VAL CA C 13 57.95 0.15 . 1 . . . . . . . . 5622 1 603 . 1 1 56 56 VAL CB C 13 33.87 0.15 . 1 . . . . . . . . 5622 1 604 . 1 1 56 56 VAL N N 15 107.41 0.15 . 1 . . . . . . . . 5622 1 605 . 1 1 57 57 PRO HA H 1 4.60 0.01 . 1 . . . . . . . . 5622 1 606 . 1 1 57 57 PRO HB2 H 1 1.91 0.01 . 1 . . . . . . . . 5622 1 607 . 1 1 57 57 PRO HB3 H 1 1.91 0.01 . 1 . . . . . . . . 5622 1 608 . 1 1 57 57 PRO HG2 H 1 1.80 0.01 . 1 . . . . . . . . 5622 1 609 . 1 1 57 57 PRO HD2 H 1 3.14 0.01 . 2 . . . . . . . . 5622 1 610 . 1 1 57 57 PRO HD3 H 1 2.99 0.01 . 2 . . . . . . . . 5622 1 611 . 1 1 57 57 PRO C C 13 174.77 0.15 . 1 . . . . . . . . 5622 1 612 . 1 1 57 57 PRO CA C 13 61.57 0.15 . 1 . . . . . . . . 5622 1 613 . 1 1 57 57 PRO CB C 13 35.24 0.15 . 1 . . . . . . . . 5622 1 614 . 1 1 58 58 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 5622 1 615 . 1 1 58 58 ALA HA H 1 5.39 0.01 . 1 . . . . . . . . 5622 1 616 . 1 1 58 58 ALA HB1 H 1 1.61 0.01 . 1 . . . . . . . . 5622 1 617 . 1 1 58 58 ALA HB2 H 1 1.61 0.01 . 1 . . . . . . . . 5622 1 618 . 1 1 58 58 ALA HB3 H 1 1.61 0.01 . 1 . . . . . . . . 5622 1 619 . 1 1 58 58 ALA C C 13 175.83 0.01 . 1 . . . . . . . . 5622 1 620 . 1 1 58 58 ALA CA C 13 51.26 0.15 . 1 . . . . . . . . 5622 1 621 . 1 1 58 58 ALA CB C 13 23.87 0.15 . 1 . . . . . . . . 5622 1 622 . 1 1 58 58 ALA N N 15 119.75 0.15 . 1 . . . . . . . . 5622 1 623 . 1 1 59 59 ILE H H 1 9.42 0.01 . 1 . . . . . . . . 5622 1 624 . 1 1 59 59 ILE HA H 1 5.44 0.01 . 1 . . . . . . . . 5622 1 625 . 1 1 59 59 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 5622 1 626 . 1 1 59 59 ILE HG12 H 1 1.05 0.01 . 1 . . . . . . . . 5622 1 627 . 1 1 59 59 ILE HG13 H 1 1.05 0.01 . 1 . . . . . . . . 5622 1 628 . 1 1 59 59 ILE HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5622 1 629 . 1 1 59 59 ILE HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5622 1 630 . 1 1 59 59 ILE HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5622 1 631 . 1 1 59 59 ILE C C 13 176.11 0.15 . 1 . . . . . . . . 5622 1 632 . 1 1 59 59 ILE CA C 13 60.19 0.15 . 1 . . . . . . . . 5622 1 633 . 1 1 59 59 ILE CB C 13 42.64 0.15 . 1 . . . . . . . . 5622 1 634 . 1 1 59 59 ILE N N 15 120.14 0.15 . 1 . . . . . . . . 5622 1 635 . 1 1 60 60 ALA H H 1 9.95 0.01 . 1 . . . . . . . . 5622 1 636 . 1 1 60 60 ALA HA H 1 5.41 0.01 . 1 . . . . . . . . 5622 1 637 . 1 1 60 60 ALA HB1 H 1 1.28 0.01 . 1 . . . . . . . . 5622 1 638 . 1 1 60 60 ALA HB2 H 1 1.28 0.01 . 1 . . . . . . . . 5622 1 639 . 1 1 60 60 ALA HB3 H 1 1.28 0.01 . 1 . . . . . . . . 5622 1 640 . 1 1 60 60 ALA C C 13 175.87 0.15 . 1 . . . . . . . . 5622 1 641 . 1 1 60 60 ALA CA C 13 50.01 0.15 . 1 . . . . . . . . 5622 1 642 . 1 1 60 60 ALA CB C 13 21.78 0.15 . 1 . . . . . . . . 5622 1 643 . 1 1 60 60 ALA N N 15 131.63 0.15 . 1 . . . . . . . . 5622 1 644 . 1 1 61 61 ILE H H 1 8.66 0.01 . 1 . . . . . . . . 5622 1 645 . 1 1 61 61 ILE HA H 1 4.09 0.01 . 1 . . . . . . . . 5622 1 646 . 1 1 61 61 ILE HB H 1 1.71 0.01 . 1 . . . . . . . . 5622 1 647 . 1 1 61 61 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . 5622 1 648 . 1 1 61 61 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . 5622 1 649 . 1 1 61 61 ILE HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 650 . 1 1 61 61 ILE HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 651 . 1 1 61 61 ILE HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 652 . 1 1 61 61 ILE HD11 H 1 0.65 0.01 . 1 . . . . . . . . 5622 1 653 . 1 1 61 61 ILE HD12 H 1 0.65 0.01 . 1 . . . . . . . . 5622 1 654 . 1 1 61 61 ILE HD13 H 1 0.65 0.01 . 1 . . . . . . . . 5622 1 655 . 1 1 61 61 ILE C C 13 171.97 0.15 . 1 . . . . . . . . 5622 1 656 . 1 1 61 61 ILE CA C 13 59.99 0.15 . 1 . . . . . . . . 5622 1 657 . 1 1 61 61 ILE CB C 13 39.89 0.15 . 1 . . . . . . . . 5622 1 658 . 1 1 61 61 ILE N N 15 120.52 0.15 . 1 . . . . . . . . 5622 1 659 . 1 1 62 62 ASN H H 1 9.98 0.01 . 1 . . . . . . . . 5622 1 660 . 1 1 62 62 ASN HA H 1 4.63 0.01 . 1 . . . . . . . . 5622 1 661 . 1 1 62 62 ASN HB2 H 1 3.21 0.01 . 1 . . . . . . . . 5622 1 662 . 1 1 62 62 ASN HB3 H 1 2.64 0.01 . 1 . . . . . . . . 5622 1 663 . 1 1 62 62 ASN HD21 H 1 7.60 0.01 . 1 . . . . . . . . 5622 1 664 . 1 1 62 62 ASN HD22 H 1 7.16 0.01 . 1 . . . . . . . . 5622 1 665 . 1 1 62 62 ASN C C 13 172.78 0.15 . 1 . . . . . . . . 5622 1 666 . 1 1 62 62 ASN CA C 13 53.92 0.15 . 1 . . . . . . . . 5622 1 667 . 1 1 62 62 ASN CB C 13 37.06 0.15 . 1 . . . . . . . . 5622 1 668 . 1 1 62 62 ASN N N 15 127.85 0.15 . 1 . . . . . . . . 5622 1 669 . 1 1 63 63 GLY H H 1 9.39 0.15 . 1 . . . . . . . . 5622 1 670 . 1 1 63 63 GLY HA2 H 1 4.00 0.01 . 1 . . . . . . . . 5622 1 671 . 1 1 63 63 GLY HA3 H 1 4.05 0.01 . 1 . . . . . . . . 5622 1 672 . 1 1 63 63 GLY C C 13 173.65 0.15 . 1 . . . . . . . . 5622 1 673 . 1 1 63 63 GLY CA C 13 45.52 0.15 . 1 . . . . . . . . 5622 1 674 . 1 1 63 63 GLY N N 15 127.46 0.15 . 1 . . . . . . . . 5622 1 675 . 1 1 64 64 VAL H H 1 7.33 0.01 . 1 . . . . . . . . 5622 1 676 . 1 1 64 64 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 5622 1 677 . 1 1 64 64 VAL HB H 1 1.90 0.01 . 1 . . . . . . . . 5622 1 678 . 1 1 64 64 VAL HG11 H 1 0.88 0.01 . 1 . . . . . . . . 5622 1 679 . 1 1 64 64 VAL HG12 H 1 0.88 0.01 . 1 . . . . . . . . 5622 1 680 . 1 1 64 64 VAL HG13 H 1 0.88 0.01 . 1 . . . . . . . . 5622 1 681 . 1 1 64 64 VAL HG21 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 682 . 1 1 64 64 VAL HG22 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 683 . 1 1 64 64 VAL HG23 H 1 0.79 0.01 . 1 . . . . . . . . 5622 1 684 . 1 1 64 64 VAL C C 13 176.15 0.15 . 1 . . . . . . . . 5622 1 685 . 1 1 64 64 VAL CA C 13 60.67 0.15 . 1 . . . . . . . . 5622 1 686 . 1 1 64 64 VAL CB C 13 35.05 0.15 . 1 . . . . . . . . 5622 1 687 . 1 1 64 64 VAL N N 15 118.59 0.15 . 1 . . . . . . . . 5622 1 688 . 1 1 65 65 VAL H H 1 9.03 0.01 . 1 . . . . . . . . 5622 1 689 . 1 1 65 65 VAL HA H 1 4.31 0.01 . 1 . . . . . . . . 5622 1 690 . 1 1 65 65 VAL HB H 1 1.89 0.01 . 1 . . . . . . . . 5622 1 691 . 1 1 65 65 VAL HG11 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 692 . 1 1 65 65 VAL HG12 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 693 . 1 1 65 65 VAL HG13 H 1 0.84 0.01 . 1 . . . . . . . . 5622 1 694 . 1 1 65 65 VAL HG21 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 695 . 1 1 65 65 VAL HG22 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 696 . 1 1 65 65 VAL HG23 H 1 0.80 0.01 . 1 . . . . . . . . 5622 1 697 . 1 1 65 65 VAL C C 13 175.15 0.15 . 1 . . . . . . . . 5622 1 698 . 1 1 65 65 VAL CA C 13 65.60 0.15 . 1 . . . . . . . . 5622 1 699 . 1 1 65 65 VAL CB C 13 30.66 0.15 . 1 . . . . . . . . 5622 1 700 . 1 1 65 65 VAL N N 15 127.85 0.15 . 1 . . . . . . . . 5622 1 701 . 1 1 66 66 ARG H H 1 8.69 0.01 . 1 . . . . . . . . 5622 1 702 . 1 1 66 66 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 5622 1 703 . 1 1 66 66 ARG HB2 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 704 . 1 1 66 66 ARG HB3 H 1 1.25 0.01 . 1 . . . . . . . . 5622 1 705 . 1 1 66 66 ARG HG2 H 1 1.12 0.01 . 1 . . . . . . . . 5622 1 706 . 1 1 66 66 ARG HG3 H 1 1.12 0.01 . 1 . . . . . . . . 5622 1 707 . 1 1 66 66 ARG HE H 1 7.17 0.01 . 1 . . . . . . . . 5622 1 708 . 1 1 66 66 ARG C C 13 175.02 0.15 . 1 . . . . . . . . 5622 1 709 . 1 1 66 66 ARG CA C 13 53.96 0.15 . 1 . . . . . . . . 5622 1 710 . 1 1 66 66 ARG CB C 13 32.53 0.15 . 1 . . . . . . . . 5622 1 711 . 1 1 66 66 ARG N N 15 128.23 0.15 . 1 . . . . . . . . 5622 1 712 . 1 1 67 67 PHE H H 1 7.76 0.01 . 1 . . . . . . . . 5622 1 713 . 1 1 67 67 PHE HA H 1 5.04 0.01 . 1 . . . . . . . . 5622 1 714 . 1 1 67 67 PHE HB2 H 1 3.23 0.01 . 1 . . . . . . . . 5622 1 715 . 1 1 67 67 PHE HB3 H 1 2.58 0.01 . 1 . . . . . . . . 5622 1 716 . 1 1 67 67 PHE HD1 H 1 7.04 0.01 . 1 . . . . . . . . 5622 1 717 . 1 1 67 67 PHE HD2 H 1 7.04 0.01 . 1 . . . . . . . . 5622 1 718 . 1 1 67 67 PHE HE1 H 1 7.18 0.01 . 1 . . . . . . . . 5622 1 719 . 1 1 67 67 PHE HE2 H 1 7.18 0.01 . 1 . . . . . . . . 5622 1 720 . 1 1 67 67 PHE HZ H 1 7.04 0.01 . 1 . . . . . . . . 5622 1 721 . 1 1 67 67 PHE C C 13 174.97 0.15 . 1 . . . . . . . . 5622 1 722 . 1 1 67 67 PHE CA C 13 56.82 0.15 . 1 . . . . . . . . 5622 1 723 . 1 1 67 67 PHE CB C 13 42.69 0.15 . 1 . . . . . . . . 5622 1 724 . 1 1 67 67 PHE N N 15 114.35 0.15 . 1 . . . . . . . . 5622 1 725 . 1 1 68 68 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5622 1 726 . 1 1 68 68 VAL HA H 1 4.49 0.01 . 1 . . . . . . . . 5622 1 727 . 1 1 68 68 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5622 1 728 . 1 1 68 68 VAL HG11 H 1 0.83 0.01 . 1 . . . . . . . . 5622 1 729 . 1 1 68 68 VAL HG12 H 1 0.83 0.01 . 1 . . . . . . . . 5622 1 730 . 1 1 68 68 VAL HG13 H 1 0.83 0.01 . 1 . . . . . . . . 5622 1 731 . 1 1 68 68 VAL HG21 H 1 0.76 0.01 . 1 . . . . . . . . 5622 1 732 . 1 1 68 68 VAL HG22 H 1 0.76 0.01 . 1 . . . . . . . . 5622 1 733 . 1 1 68 68 VAL HG23 H 1 0.76 0.01 . 1 . . . . . . . . 5622 1 734 . 1 1 68 68 VAL C C 13 176.20 0.15 . 1 . . . . . . . . 5622 1 735 . 1 1 68 68 VAL CA C 13 62.87 0.15 . 1 . . . . . . . . 5622 1 736 . 1 1 68 68 VAL CB C 13 32.25 0.15 . 1 . . . . . . . . 5622 1 737 . 1 1 68 68 VAL N N 15 123.61 0.15 . 1 . . . . . . . . 5622 1 738 . 1 1 69 69 GLY H H 1 8.21 0.01 . 1 . . . . . . . . 5622 1 739 . 1 1 69 69 GLY HA2 H 1 4.32 0.01 . 2 . . . . . . . . 5622 1 740 . 1 1 69 69 GLY HA3 H 1 3.82 0.01 . 2 . . . . . . . . 5622 1 741 . 1 1 69 69 GLY C C 13 174.35 0.15 . 1 . . . . . . . . 5622 1 742 . 1 1 69 69 GLY CA C 13 43.75 0.15 . 1 . . . . . . . . 5622 1 743 . 1 1 69 69 GLY N N 15 114.35 0.15 . 1 . . . . . . . . 5622 1 744 . 1 1 70 70 ALA H H 1 8.78 0.01 . 1 . . . . . . . . 5622 1 745 . 1 1 70 70 ALA HA H 1 4.48 0.01 . 1 . . . . . . . . 5622 1 746 . 1 1 70 70 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 747 . 1 1 70 70 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 748 . 1 1 70 70 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5622 1 749 . 1 1 70 70 ALA CA C 13 49.94 0.15 . 1 . . . . . . . . 5622 1 750 . 1 1 70 70 ALA CB C 13 22.67 0.15 . 1 . . . . . . . . 5622 1 751 . 1 1 70 70 ALA N N 15 121.29 0.15 . 1 . . . . . . . . 5622 1 752 . 1 1 71 71 PRO HA H 1 4.00 0.01 . 1 . . . . . . . . 5622 1 753 . 1 1 71 71 PRO HB2 H 1 1.90 0.01 . 1 . . . . . . . . 5622 1 754 . 1 1 71 71 PRO HB3 H 1 1.90 0.01 . 1 . . . . . . . . 5622 1 755 . 1 1 71 71 PRO HG2 H 1 1.47 0.01 . 1 . . . . . . . . 5622 1 756 . 1 1 71 71 PRO HG3 H 1 1.47 0.01 . 1 . . . . . . . . 5622 1 757 . 1 1 71 71 PRO HD2 H 1 3.77 0.01 . 1 . . . . . . . . 5622 1 758 . 1 1 71 71 PRO HD3 H 1 3.24 0.01 . 1 . . . . . . . . 5622 1 759 . 1 1 71 71 PRO C C 13 175.56 0.15 . 1 . . . . . . . . 5622 1 760 . 1 1 71 71 PRO CA C 13 61.49 0.15 . 1 . . . . . . . . 5622 1 761 . 1 1 71 71 PRO CB C 13 31.31 0.15 . 1 . . . . . . . . 5622 1 762 . 1 1 72 72 SER H H 1 8.61 0.01 . 1 . . . . . . . . 5622 1 763 . 1 1 72 72 SER HA H 1 4.36 0.01 . 1 . . . . . . . . 5622 1 764 . 1 1 72 72 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . 5622 1 765 . 1 1 72 72 SER HB3 H 1 3.57 0.01 . 1 . . . . . . . . 5622 1 766 . 1 1 72 72 SER C C 13 174.98 0.15 . 1 . . . . . . . . 5622 1 767 . 1 1 72 72 SER CA C 13 57.05 0.15 . 1 . . . . . . . . 5622 1 768 . 1 1 72 72 SER CB C 13 65.13 0.15 . 1 . . . . . . . . 5622 1 769 . 1 1 72 72 SER N N 15 113.97 0.15 . 1 . . . . . . . . 5622 1 770 . 1 1 73 73 ARG H H 1 8.86 0.01 . 1 . . . . . . . . 5622 1 771 . 1 1 73 73 ARG HA H 1 3.45 0.01 . 1 . . . . . . . . 5622 1 772 . 1 1 73 73 ARG HB2 H 1 1.91 0.01 . 1 . . . . . . . . 5622 1 773 . 1 1 73 73 ARG HB3 H 1 1.91 0.01 . 1 . . . . . . . . 5622 1 774 . 1 1 73 73 ARG HG2 H 1 1.37 0.01 . 1 . . . . . . . . 5622 1 775 . 1 1 73 73 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 5622 1 776 . 1 1 73 73 ARG HD2 H 1 3.39 0.01 . 1 . . . . . . . . 5622 1 777 . 1 1 73 73 ARG HD3 H 1 3.33 0.01 . 1 . . . . . . . . 5622 1 778 . 1 1 73 73 ARG C C 13 177.06 0.15 . 1 . . . . . . . . 5622 1 779 . 1 1 73 73 ARG CA C 13 59.84 0.15 . 1 . . . . . . . . 5622 1 780 . 1 1 73 73 ARG CB C 13 29.80 0.15 . 1 . . . . . . . . 5622 1 781 . 1 1 73 73 ARG N N 15 122.45 0.15 . 1 . . . . . . . . 5622 1 782 . 1 1 74 74 GLU H H 1 8.61 0.01 . 1 . . . . . . . . 5622 1 783 . 1 1 74 74 GLU HA H 1 3.75 0.01 . 1 . . . . . . . . 5622 1 784 . 1 1 74 74 GLU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 785 . 1 1 74 74 GLU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 786 . 1 1 74 74 GLU C C 13 179.57 0.15 . 1 . . . . . . . . 5622 1 787 . 1 1 74 74 GLU CA C 13 60.62 0.15 . 1 . . . . . . . . 5622 1 788 . 1 1 74 74 GLU CB C 13 28.81 0.15 . 1 . . . . . . . . 5622 1 789 . 1 1 74 74 GLU N N 15 115.89 0.15 . 1 . . . . . . . . 5622 1 790 . 1 1 75 75 GLU H H 1 7.75 0.01 . 1 . . . . . . . . 5622 1 791 . 1 1 75 75 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 5622 1 792 . 1 1 75 75 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 5622 1 793 . 1 1 75 75 GLU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 794 . 1 1 75 75 GLU HG2 H 1 2.38 0.01 . 1 . . . . . . . . 5622 1 795 . 1 1 75 75 GLU HG3 H 1 2.24 0.01 . 1 . . . . . . . . 5622 1 796 . 1 1 75 75 GLU C C 13 179.83 0.15 . 1 . . . . . . . . 5622 1 797 . 1 1 75 75 GLU CA C 13 58.89 0.15 . 1 . . . . . . . . 5622 1 798 . 1 1 75 75 GLU CB C 13 30.02 0.15 . 1 . . . . . . . . 5622 1 799 . 1 1 75 75 GLU N N 15 118.59 0.15 . 1 . . . . . . . . 5622 1 800 . 1 1 76 76 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 5622 1 801 . 1 1 76 76 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 5622 1 802 . 1 1 76 76 LEU HB2 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 803 . 1 1 76 76 LEU HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5622 1 804 . 1 1 76 76 LEU HG H 1 1.21 0.01 . 1 . . . . . . . . 5622 1 805 . 1 1 76 76 LEU HD11 H 1 0.95 0.01 . 2 . . . . . . . . 5622 1 806 . 1 1 76 76 LEU HD12 H 1 0.95 0.01 . 2 . . . . . . . . 5622 1 807 . 1 1 76 76 LEU HD13 H 1 0.95 0.01 . 2 . . . . . . . . 5622 1 808 . 1 1 76 76 LEU HD21 H 1 0.87 0.01 . 2 . . . . . . . . 5622 1 809 . 1 1 76 76 LEU HD22 H 1 0.87 0.01 . 2 . . . . . . . . 5622 1 810 . 1 1 76 76 LEU HD23 H 1 0.87 0.01 . 2 . . . . . . . . 5622 1 811 . 1 1 76 76 LEU C C 13 177.59 0.15 . 1 . . . . . . . . 5622 1 812 . 1 1 76 76 LEU CA C 13 57.91 0.15 . 1 . . . . . . . . 5622 1 813 . 1 1 76 76 LEU CB C 13 40.88 0.15 . 1 . . . . . . . . 5622 1 814 . 1 1 76 76 LEU N N 15 120.52 0.15 . 1 . . . . . . . . 5622 1 815 . 1 1 77 77 PHE H H 1 9.40 0.01 . 1 . . . . . . . . 5622 1 816 . 1 1 77 77 PHE HA H 1 4.34 0.01 . 1 . . . . . . . . 5622 1 817 . 1 1 77 77 PHE HB2 H 1 3.50 0.01 . 1 . . . . . . . . 5622 1 818 . 1 1 77 77 PHE HB3 H 1 3.29 0.01 . 1 . . . . . . . . 5622 1 819 . 1 1 77 77 PHE HD1 H 1 6.70 0.01 . 1 . . . . . . . . 5622 1 820 . 1 1 77 77 PHE HD2 H 1 6.70 0.01 . 1 . . . . . . . . 5622 1 821 . 1 1 77 77 PHE HE1 H 1 7.17 0.01 . 1 . . . . . . . . 5622 1 822 . 1 1 77 77 PHE HE2 H 1 7.17 0.01 . 1 . . . . . . . . 5622 1 823 . 1 1 77 77 PHE HZ H 1 6.70 0.01 . 1 . . . . . . . . 5622 1 824 . 1 1 77 77 PHE C C 13 178.74 0.15 . 1 . . . . . . . . 5622 1 825 . 1 1 77 77 PHE CA C 13 60.49 0.15 . 1 . . . . . . . . 5622 1 826 . 1 1 77 77 PHE CB C 13 36.65 0.15 . 1 . . . . . . . . 5622 1 827 . 1 1 77 77 PHE N N 15 119.75 0.15 . 1 . . . . . . . . 5622 1 828 . 1 1 78 78 GLU H H 1 8.11 0.01 . 1 . . . . . . . . 5622 1 829 . 1 1 78 78 GLU HA H 1 4.19 0.01 . 1 . . . . . . . . 5622 1 830 . 1 1 78 78 GLU HB2 H 1 2.18 0.01 . 1 . . . . . . . . 5622 1 831 . 1 1 78 78 GLU HB3 H 1 1.60 0.01 . 1 . . . . . . . . 5622 1 832 . 1 1 78 78 GLU HG2 H 1 2.50 0.01 . 1 . . . . . . . . 5622 1 833 . 1 1 78 78 GLU HG3 H 1 2.30 0.01 . 1 . . . . . . . . 5622 1 834 . 1 1 78 78 GLU C C 13 177.78 0.15 . 1 . . . . . . . . 5622 1 835 . 1 1 78 78 GLU CA C 13 59.75 0.15 . 1 . . . . . . . . 5622 1 836 . 1 1 78 78 GLU CB C 13 29.46 0.15 . 1 . . . . . . . . 5622 1 837 . 1 1 78 78 GLU N N 15 118.98 0.15 . 1 . . . . . . . . 5622 1 838 . 1 1 79 79 ALA H H 1 7.64 0.01 . 1 . . . . . . . . 5622 1 839 . 1 1 79 79 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . 5622 1 840 . 1 1 79 79 ALA HB1 H 1 1.67 0.01 . 1 . . . . . . . . 5622 1 841 . 1 1 79 79 ALA HB2 H 1 1.67 0.01 . 1 . . . . . . . . 5622 1 842 . 1 1 79 79 ALA HB3 H 1 1.67 0.01 . 1 . . . . . . . . 5622 1 843 . 1 1 79 79 ALA C C 13 180.34 0.15 . 1 . . . . . . . . 5622 1 844 . 1 1 79 79 ALA CA C 13 54.89 0.15 . 1 . . . . . . . . 5622 1 845 . 1 1 79 79 ALA CB C 13 18.32 0.15 . 1 . . . . . . . . 5622 1 846 . 1 1 79 79 ALA N N 15 120.14 0.15 . 1 . . . . . . . . 5622 1 847 . 1 1 80 80 ILE H H 1 8.11 0.01 . 1 . . . . . . . . 5622 1 848 . 1 1 80 80 ILE HA H 1 3.28 0.01 . 1 . . . . . . . . 5622 1 849 . 1 1 80 80 ILE HB H 1 1.45 0.01 . 1 . . . . . . . . 5622 1 850 . 1 1 80 80 ILE HG21 H 1 0.46 0.01 . 1 . . . . . . . . 5622 1 851 . 1 1 80 80 ILE HG22 H 1 0.46 0.01 . 1 . . . . . . . . 5622 1 852 . 1 1 80 80 ILE HG23 H 1 0.46 0.01 . 1 . . . . . . . . 5622 1 853 . 1 1 80 80 ILE HD11 H 1 -0.27 0.01 . 1 . . . . . . . . 5622 1 854 . 1 1 80 80 ILE HD12 H 1 -0.27 0.01 . 1 . . . . . . . . 5622 1 855 . 1 1 80 80 ILE HD13 H 1 -0.27 0.01 . 1 . . . . . . . . 5622 1 856 . 1 1 80 80 ILE C C 13 177.56 0.15 . 1 . . . . . . . . 5622 1 857 . 1 1 80 80 ILE CA C 13 66.23 0.15 . 1 . . . . . . . . 5622 1 858 . 1 1 80 80 ILE CB C 13 37.93 0.15 . 1 . . . . . . . . 5622 1 859 . 1 1 80 80 ILE N N 15 117.82 0.15 . 1 . . . . . . . . 5622 1 860 . 1 1 81 81 ASN H H 1 8.45 0.01 . 1 . . . . . . . . 5622 1 861 . 1 1 81 81 ASN HA H 1 4.37 0.01 . 1 . . . . . . . . 5622 1 862 . 1 1 81 81 ASN HB2 H 1 2.96 0.01 . 2 . . . . . . . . 5622 1 863 . 1 1 81 81 ASN HB3 H 1 2.69 0.01 . 2 . . . . . . . . 5622 1 864 . 1 1 81 81 ASN C C 13 177.23 0.15 . 1 . . . . . . . . 5622 1 865 . 1 1 81 81 ASN CA C 13 56.91 0.15 . 1 . . . . . . . . 5622 1 866 . 1 1 81 81 ASN CB C 13 38.79 0.15 . 1 . . . . . . . . 5622 1 867 . 1 1 81 81 ASN N N 15 117.82 0.15 . 1 . . . . . . . . 5622 1 868 . 1 1 82 82 ASP H H 1 8.06 0.01 . 1 . . . . . . . . 5622 1 869 . 1 1 82 82 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 5622 1 870 . 1 1 82 82 ASP HB2 H 1 2.05 0.01 . 1 . . . . . . . . 5622 1 871 . 1 1 82 82 ASP HB3 H 1 2.05 0.01 . 1 . . . . . . . . 5622 1 872 . 1 1 82 82 ASP C C 13 176.58 0.15 . 1 . . . . . . . . 5622 1 873 . 1 1 82 82 ASP CA C 13 51.73 0.15 . 1 . . . . . . . . 5622 1 874 . 1 1 82 82 ASP CB C 13 42.79 0.15 . 1 . . . . . . . . 5622 1 875 . 1 1 82 82 ASP N N 15 120.91 0.15 . 1 . . . . . . . . 5622 1 876 . 1 1 83 83 GLU H H 1 8.64 0.01 . 1 . . . . . . . . 5622 1 877 . 1 1 83 83 GLU HA H 1 4.50 0.01 . 1 . . . . . . . . 5622 1 878 . 1 1 83 83 GLU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 879 . 1 1 83 83 GLU HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5622 1 880 . 1 1 83 83 GLU HG2 H 1 2.08 0.01 . 1 . . . . . . . . 5622 1 881 . 1 1 83 83 GLU HG3 H 1 2.08 0.01 . 1 . . . . . . . . 5622 1 882 . 1 1 83 83 GLU C C 13 174.25 0.15 . 1 . . . . . . . . 5622 1 883 . 1 1 83 83 GLU CA C 13 59.93 0.15 . 1 . . . . . . . . 5622 1 884 . 1 1 83 83 GLU CB C 13 32.54 0.15 . 1 . . . . . . . . 5622 1 885 . 1 1 83 83 GLU N N 15 124.38 0.15 . 1 . . . . . . . . 5622 1 886 . 1 1 84 84 MET H H 1 7.74 0.01 . 1 . . . . . . . . 5622 1 887 . 1 1 84 84 MET HA H 1 4.05 0.01 . 1 . . . . . . . . 5622 1 888 . 1 1 84 84 MET HB2 H 1 1.99 0.01 . 1 . . . . . . . . 5622 1 889 . 1 1 84 84 MET HB3 H 1 1.88 0.01 . 1 . . . . . . . . 5622 1 890 . 1 1 84 84 MET HG2 H 1 2.22 0.01 . 1 . . . . . . . . 5622 1 891 . 1 1 84 84 MET C C 13 176.85 0.15 . 1 . . . . . . . . 5622 1 892 . 1 1 84 84 MET CA C 13 57.02 0.15 . 1 . . . . . . . . 5622 1 893 . 1 1 84 84 MET CB C 13 29.88 0.15 . 1 . . . . . . . . 5622 1 894 . 1 1 84 84 MET N N 15 125.15 0.15 . 1 . . . . . . . . 5622 1 895 . 1 1 85 85 GLU H H 1 7.51 0.01 . 1 . . . . . . . . 5622 1 896 . 1 1 85 85 GLU HA H 1 4.38 0.01 . 1 . . . . . . . . 5622 1 897 . 1 1 85 85 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 5622 1 898 . 1 1 85 85 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 5622 1 899 . 1 1 85 85 GLU HG2 H 1 2.67 0.01 . 1 . . . . . . . . 5622 1 900 . 1 1 85 85 GLU HG3 H 1 2.52 0.01 . 1 . . . . . . . . 5622 1 901 . 1 1 85 85 GLU CA C 13 56.01 0.15 . 1 . . . . . . . . 5622 1 902 . 1 1 85 85 GLU CB C 13 33.91 0.15 . 1 . . . . . . . . 5622 1 903 . 1 1 85 85 GLU N N 15 118.21 0.15 . 1 . . . . . . . . 5622 1 stop_ save_