data_5849 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5849 _Entry.Title ; Solution structure of the PCI domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-26 _Entry.Accession_date 2003-06-26 _Entry.Last_release_date 2004-09-14 _Entry.Original_release_date 2004-09-14 _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 S. Suzuki . . . 5849 2 H. Hatanaka . . . 5849 3 T. Kigawa . . . 5849 4 M. Shirouzu . . . 5849 5 Y. Hayashizaki . . . 5849 6 S. Yokoyama . . . 5849 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5849 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 510 5849 '13C chemical shifts' 338 5849 '15N chemical shifts' 83 5849 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 . . 2004-09-14 2003-06-26 original author . 5849 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5849 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the PCI domain' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 S. Suzuki . . . 5849 1 2 H. Hatanaka . . . 5849 1 3 T. Kigawa . . . 5849 1 4 M. Shirouzu . . . 5849 1 5 Y. Hayashizaki . . . 5849 1 6 S. Yokoyama . . . 5849 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID helix-turn-helix 5849 1 'structural genomics' 5849 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_COP9_complex_subunit_4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_COP9_complex_subunit_4 _Assembly.Entry_ID 5849 _Assembly.ID 1 _Assembly.Name 'COP9 complex subunit 4' _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 'not present' _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 5849 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 'COP9 complex subunit 4' 1 $COP . . . native . . . . . 5849 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'COP9 complex subunit 4' system 5849 1 'COP9 complex subunit 4' abbreviation 5849 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_COP _Entity.Sf_category entity _Entity.Sf_framecode COP _Entity.Entry_ID 5849 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'COP9 complex subunit 4' _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 ; GSSGSSGGSSILDRAVIEHN LLSASKLYNNITFEELGALL EIPAAKAEKIASQMITEGRM NGFIDQIDGIVHFETREASG PSSG ; _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 1UFM . "Solution Structure Of The Pci Domain" . . . . . 100.00 84 100.00 100.00 2.66e-51 . . . . 5849 1 2 no EMBL CAJ82695 . "COP9 constitutive photomorphogenic homolog subunit 4 (Arabidopsis) [Xenopus (Silurana) tropicalis]" . . . . . 84.52 406 100.00 100.00 1.32e-38 . . . . 5849 1 3 no EMBL CDQ76630 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 83.33 406 98.57 98.57 2.81e-37 . . . . 5849 1 4 no EMBL CDQ94141 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 83.33 406 98.57 98.57 2.31e-37 . . . . 5849 1 5 no GB AAI23028 . "hypothetical protein LOC549469 [Xenopus (Silurana) tropicalis]" . . . . . 84.52 406 100.00 100.00 1.32e-38 . . . . 5849 1 6 no GB AAI31888 . "Cops4 protein [Xenopus laevis]" . . . . . 84.52 406 100.00 100.00 1.22e-38 . . . . 5849 1 7 no GB ACN11367 . "COP9 signalosome complex subunit 4 [Salmo salar]" . . . . . 83.33 406 98.57 98.57 2.81e-37 . . . . 5849 1 8 no GB AFK11174 . "COP9 signalosome complex subunit 4 [Callorhinchus milii]" . . . . . 84.52 417 97.18 97.18 6.59e-37 . . . . 5849 1 9 no GB ETE57687 . "hypothetical protein L345_16595, partial [Ophiophagus hannah]" . . . . . 83.33 109 100.00 100.00 3.82e-42 . . . . 5849 1 10 no REF NP_001016715 . "COP9 signalosome subunit 4 [Xenopus (Silurana) tropicalis]" . . . . . 84.52 406 100.00 100.00 1.32e-38 . . . . 5849 1 11 no REF NP_001091298 . "COP9 signalosome subunit 4 [Xenopus laevis]" . . . . . 84.52 406 100.00 100.00 1.22e-38 . . . . 5849 1 12 no REF NP_001167326 . "COP9 signalosome complex subunit 4 [Salmo salar]" . . . . . 83.33 406 98.57 98.57 2.81e-37 . . . . 5849 1 13 no REF NP_001279365 . "COP9 signalosome subunit 4 [Callorhinchus milii]" . . . . . 84.52 417 97.18 97.18 6.59e-37 . . . . 5849 1 14 no REF XP_004472727 . "PREDICTED: COP9 signalosome complex subunit 4 isoform 2 [Dasypus novemcinctus]" . . . . . 88.10 349 97.30 98.65 2.77e-39 . . . . 5849 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COP9 complex subunit 4' common 5849 1 'COP9 complex subunit 4' abbreviation 5849 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 . GLY . 5849 1 2 . SER . 5849 1 3 . SER . 5849 1 4 . GLY . 5849 1 5 . SER . 5849 1 6 . SER . 5849 1 7 . GLY . 5849 1 8 . GLY . 5849 1 9 . SER . 5849 1 10 . SER . 5849 1 11 . ILE . 5849 1 12 . LEU . 5849 1 13 . ASP . 5849 1 14 . ARG . 5849 1 15 . ALA . 5849 1 16 . VAL . 5849 1 17 . ILE . 5849 1 18 . GLU . 5849 1 19 . HIS . 5849 1 20 . ASN . 5849 1 21 . LEU . 5849 1 22 . LEU . 5849 1 23 . SER . 5849 1 24 . ALA . 5849 1 25 . SER . 5849 1 26 . LYS . 5849 1 27 . LEU . 5849 1 28 . TYR . 5849 1 29 . ASN . 5849 1 30 . ASN . 5849 1 31 . ILE . 5849 1 32 . THR . 5849 1 33 . PHE . 5849 1 34 . GLU . 5849 1 35 . GLU . 5849 1 36 . LEU . 5849 1 37 . GLY . 5849 1 38 . ALA . 5849 1 39 . LEU . 5849 1 40 . LEU . 5849 1 41 . GLU . 5849 1 42 . ILE . 5849 1 43 . PRO . 5849 1 44 . ALA . 5849 1 45 . ALA . 5849 1 46 . LYS . 5849 1 47 . ALA . 5849 1 48 . GLU . 5849 1 49 . LYS . 5849 1 50 . ILE . 5849 1 51 . ALA . 5849 1 52 . SER . 5849 1 53 . GLN . 5849 1 54 . MET . 5849 1 55 . ILE . 5849 1 56 . THR . 5849 1 57 . GLU . 5849 1 58 . GLY . 5849 1 59 . ARG . 5849 1 60 . MET . 5849 1 61 . ASN . 5849 1 62 . GLY . 5849 1 63 . PHE . 5849 1 64 . ILE . 5849 1 65 . ASP . 5849 1 66 . GLN . 5849 1 67 . ILE . 5849 1 68 . ASP . 5849 1 69 . GLY . 5849 1 70 . ILE . 5849 1 71 . VAL . 5849 1 72 . HIS . 5849 1 73 . PHE . 5849 1 74 . GLU . 5849 1 75 . THR . 5849 1 76 . ARG . 5849 1 77 . GLU . 5849 1 78 . ALA . 5849 1 79 . SER . 5849 1 80 . GLY . 5849 1 81 . PRO . 5849 1 82 . SER . 5849 1 83 . SER . 5849 1 84 . GLY . 5849 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 5849 1 . SER 2 2 5849 1 . SER 3 3 5849 1 . GLY 4 4 5849 1 . SER 5 5 5849 1 . SER 6 6 5849 1 . GLY 7 7 5849 1 . GLY 8 8 5849 1 . SER 9 9 5849 1 . SER 10 10 5849 1 . ILE 11 11 5849 1 . LEU 12 12 5849 1 . ASP 13 13 5849 1 . ARG 14 14 5849 1 . ALA 15 15 5849 1 . VAL 16 16 5849 1 . ILE 17 17 5849 1 . GLU 18 18 5849 1 . HIS 19 19 5849 1 . ASN 20 20 5849 1 . LEU 21 21 5849 1 . LEU 22 22 5849 1 . SER 23 23 5849 1 . ALA 24 24 5849 1 . SER 25 25 5849 1 . LYS 26 26 5849 1 . LEU 27 27 5849 1 . TYR 28 28 5849 1 . ASN 29 29 5849 1 . ASN 30 30 5849 1 . ILE 31 31 5849 1 . THR 32 32 5849 1 . PHE 33 33 5849 1 . GLU 34 34 5849 1 . GLU 35 35 5849 1 . LEU 36 36 5849 1 . GLY 37 37 5849 1 . ALA 38 38 5849 1 . LEU 39 39 5849 1 . LEU 40 40 5849 1 . GLU 41 41 5849 1 . ILE 42 42 5849 1 . PRO 43 43 5849 1 . ALA 44 44 5849 1 . ALA 45 45 5849 1 . LYS 46 46 5849 1 . ALA 47 47 5849 1 . GLU 48 48 5849 1 . LYS 49 49 5849 1 . ILE 50 50 5849 1 . ALA 51 51 5849 1 . SER 52 52 5849 1 . GLN 53 53 5849 1 . MET 54 54 5849 1 . ILE 55 55 5849 1 . THR 56 56 5849 1 . GLU 57 57 5849 1 . GLY 58 58 5849 1 . ARG 59 59 5849 1 . MET 60 60 5849 1 . ASN 61 61 5849 1 . GLY 62 62 5849 1 . PHE 63 63 5849 1 . ILE 64 64 5849 1 . ASP 65 65 5849 1 . GLN 66 66 5849 1 . ILE 67 67 5849 1 . ASP 68 68 5849 1 . GLY 69 69 5849 1 . ILE 70 70 5849 1 . VAL 71 71 5849 1 . HIS 72 72 5849 1 . PHE 73 73 5849 1 . GLU 74 74 5849 1 . THR 75 75 5849 1 . ARG 76 76 5849 1 . GLU 77 77 5849 1 . ALA 78 78 5849 1 . SER 79 79 5849 1 . GLY 80 80 5849 1 . PRO 81 81 5849 1 . SER 82 82 5849 1 . SER 83 83 5849 1 . GLY 84 84 5849 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 5849 _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 $COP . 10090 . . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5849 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 5849 _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 $COP . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5849 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5849 _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 'COP9 complex subunit 4' '[U-13C; U-15N]' . . 1 $COP . . 6.1 . . mM . . . . 5849 1 2 'sodium phosphate buffer' . . . . . . . 20 . . mM . . . . 5849 1 3 NaCl . . . . . . . 100 . . mM . . . . 5849 1 4 d-DTT . . . . . . . 1 . . mM . . . . 5849 1 5 dithiothreitol '[U-100% 2H]' . . . . . . 1 . . mM . . . . 5849 1 6 H2O . . . . . . . 90 . . % . . . . 5849 1 7 D2O . . . . . . . 10 . . % . . . . 5849 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5849 _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 . na 5849 1 temperature 298 . K 5849 1 'ionic strength' 0.12 . mM 5849 1 pressure 1 . atm 5849 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5849 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5849 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5849 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20020425 _Software.Details 'Delaglio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5849 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5849 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details 'Johnson, B.A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5849 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 5849 _Software.ID 4 _Software.Name Kujira _Software.Version 0.771 _Software.Details 'Kobayashi, N.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5849 4 stop_ save_ save_Olivia _Software.Sf_category software _Software.Sf_framecode Olivia _Software.Entry_ID 5849 _Software.ID 5 _Software.Name Olivia _Software.Version 1.9.5 _Software.Details 'Yokochi, M.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5849 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 5849 _Software.ID 6 _Software.Name CYANA _Software.Version 1.0.7 _Software.Details 'Guentert, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5849 6 refinement 5849 6 stop_ 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 5849 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5849 _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 . 800 . . . 5849 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 5849 _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 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5849 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5849 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 5849 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 5849 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 5849 _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 water . . . . . ppm 4.773 internal direct 1.000000000 internal . . . . . . . . 5849 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5849 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5849 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5849 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 '3D 15N-separated NOESY' 1 $sample_1 . 5849 1 2 '3D 13C-separated NOESY' 1 $sample_1 . 5849 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 5 5 SER CA C 13 58.271 0.6 . . . . . . . . . . 5849 1 2 . 1 1 5 5 SER HA H 1 4.497 0.03 . . . . . . . . . . 5849 1 3 . 1 1 5 5 SER CB C 13 63.801 0.6 . . . . . . . . . . 5849 1 4 . 1 1 5 5 SER HB2 H 1 3.900 0.03 . . . . . . . . . . 5849 1 5 . 1 1 5 5 SER C C 13 174.693 0.6 . . . . . . . . . . 5849 1 6 . 1 1 6 6 SER N N 15 117.840 0.4 . . . . . . . . . . 5849 1 7 . 1 1 6 6 SER H H 1 8.321 0.03 . . . . . . . . . . 5849 1 8 . 1 1 6 6 SER CA C 13 58.452 0.6 . . . . . . . . . . 5849 1 9 . 1 1 6 6 SER HA H 1 4.512 0.03 . . . . . . . . . . 5849 1 10 . 1 1 6 6 SER CB C 13 63.827 0.6 . . . . . . . . . . 5849 1 11 . 1 1 6 6 SER HB2 H 1 3.907 0.03 . . . . . . . . . . 5849 1 12 . 1 1 6 6 SER C C 13 175.117 0.6 . . . . . . . . . . 5849 1 13 . 1 1 7 7 GLY N N 15 110.853 0.4 . . . . . . . . . . 5849 1 14 . 1 1 7 7 GLY H H 1 8.456 0.03 . . . . . . . . . . 5849 1 15 . 1 1 7 7 GLY CA C 13 45.369 0.6 . . . . . . . . . . 5849 1 16 . 1 1 7 7 GLY HA2 H 1 4.004 0.03 . . . . . . . . . . 5849 1 17 . 1 1 7 7 GLY C C 13 174.743 0.6 . . . . . . . . . . 5849 1 18 . 1 1 8 8 GLY N N 15 108.916 0.4 . . . . . . . . . . 5849 1 19 . 1 1 8 8 GLY H H 1 8.296 0.03 . . . . . . . . . . 5849 1 20 . 1 1 8 8 GLY CA C 13 45.264 0.6 . . . . . . . . . . 5849 1 21 . 1 1 8 8 GLY HA2 H 1 4.011 0.03 . . . . . . . . . . 5849 1 22 . 1 1 8 8 GLY C C 13 174.344 0.6 . . . . . . . . . . 5849 1 23 . 1 1 9 9 SER N N 15 115.783 0.4 . . . . . . . . . . 5849 1 24 . 1 1 9 9 SER H H 1 8.291 0.03 . . . . . . . . . . 5849 1 25 . 1 1 9 9 SER CA C 13 58.237 0.6 . . . . . . . . . . 5849 1 26 . 1 1 9 9 SER HA H 1 4.529 0.03 . . . . . . . . . . 5849 1 27 . 1 1 9 9 SER CB C 13 63.935 0.6 . . . . . . . . . . 5849 1 28 . 1 1 9 9 SER HB2 H 1 3.891 0.03 . . . . . . . . . . 5849 1 29 . 1 1 9 9 SER C C 13 174.483 0.6 . . . . . . . . . . 5849 1 30 . 1 1 10 10 SER N N 15 118.213 0.4 . . . . . . . . . . 5849 1 31 . 1 1 10 10 SER H H 1 8.457 0.03 . . . . . . . . . . 5849 1 32 . 1 1 10 10 SER CA C 13 58.521 0.6 . . . . . . . . . . 5849 1 33 . 1 1 10 10 SER HA H 1 4.497 0.03 . . . . . . . . . . 5849 1 34 . 1 1 10 10 SER CB C 13 63.822 0.6 . . . . . . . . . . 5849 1 35 . 1 1 10 10 SER HB2 H 1 3.902 0.03 . . . . . . . . . . 5849 1 36 . 1 1 10 10 SER C C 13 174.772 0.6 . . . . . . . . . . 5849 1 37 . 1 1 11 11 ILE N N 15 122.464 0.4 . . . . . . . . . . 5849 1 38 . 1 1 11 11 ILE H H 1 8.135 0.03 . . . . . . . . . . 5849 1 39 . 1 1 11 11 ILE CA C 13 61.888 0.6 . . . . . . . . . . 5849 1 40 . 1 1 11 11 ILE HA H 1 4.135 0.03 . . . . . . . . . . 5849 1 41 . 1 1 11 11 ILE CB C 13 38.327 0.6 . . . . . . . . . . 5849 1 42 . 1 1 11 11 ILE HB H 1 1.873 0.03 . . . . . . . . . . 5849 1 43 . 1 1 11 11 ILE CG1 C 13 27.521 0.6 . . . . . . . . . . 5849 1 44 . 1 1 11 11 ILE HG12 H 1 1.194 0.03 . . . . . . . . . . 5849 1 45 . 1 1 11 11 ILE HG13 H 1 1.474 0.03 . . . . . . . . . . 5849 1 46 . 1 1 11 11 ILE CG2 C 13 17.285 0.6 . . . . . . . . . . 5849 1 47 . 1 1 11 11 ILE HG21 H 1 0.907 0.03 . . . . . . . . . . 5849 1 48 . 1 1 11 11 ILE HG22 H 1 0.907 0.03 . . . . . . . . . . 5849 1 49 . 1 1 11 11 ILE HG23 H 1 0.907 0.03 . . . . . . . . . . 5849 1 50 . 1 1 11 11 ILE CD1 C 13 12.887 0.6 . . . . . . . . . . 5849 1 51 . 1 1 11 11 ILE HD11 H 1 0.859 0.03 . . . . . . . . . . 5849 1 52 . 1 1 11 11 ILE HD12 H 1 0.859 0.03 . . . . . . . . . . 5849 1 53 . 1 1 11 11 ILE HD13 H 1 0.859 0.03 . . . . . . . . . . 5849 1 54 . 1 1 11 11 ILE C C 13 176.374 0.6 . . . . . . . . . . 5849 1 55 . 1 1 12 12 LEU N N 15 125.088 0.4 . . . . . . . . . . 5849 1 56 . 1 1 12 12 LEU H H 1 8.117 0.03 . . . . . . . . . . 5849 1 57 . 1 1 12 12 LEU CA C 13 55.590 0.6 . . . . . . . . . . 5849 1 58 . 1 1 12 12 LEU HA H 1 4.299 0.03 . . . . . . . . . . 5849 1 59 . 1 1 12 12 LEU CB C 13 42.500 0.6 . . . . . . . . . . 5849 1 60 . 1 1 12 12 LEU HB2 H 1 1.632 0.03 . . . . . . . . . . 5849 1 61 . 1 1 12 12 LEU HB3 H 1 1.524 0.03 . . . . . . . . . . 5849 1 62 . 1 1 12 12 LEU CG C 13 27.080 0.6 . . . . . . . . . . 5849 1 63 . 1 1 12 12 LEU HG H 1 1.626 0.03 . . . . . . . . . . 5849 1 64 . 1 1 12 12 LEU CD1 C 13 23.503 0.6 . . . . . . . . . . 5849 1 65 . 1 1 12 12 LEU HD11 H 1 0.886 0.03 . . . . . . . . . . 5849 1 66 . 1 1 12 12 LEU HD12 H 1 0.886 0.03 . . . . . . . . . . 5849 1 67 . 1 1 12 12 LEU HD13 H 1 0.886 0.03 . . . . . . . . . . 5849 1 68 . 1 1 12 12 LEU CD2 C 13 24.905 0.6 . . . . . . . . . . 5849 1 69 . 1 1 12 12 LEU HD21 H 1 0.886 0.03 . . . . . . . . . . 5849 1 70 . 1 1 12 12 LEU HD22 H 1 0.886 0.03 . . . . . . . . . . 5849 1 71 . 1 1 12 12 LEU HD23 H 1 0.886 0.03 . . . . . . . . . . 5849 1 72 . 1 1 12 12 LEU C C 13 177.000 0.6 . . . . . . . . . . 5849 1 73 . 1 1 13 13 ASP N N 15 121.569 0.4 . . . . . . . . . . 5849 1 74 . 1 1 13 13 ASP H H 1 8.215 0.03 . . . . . . . . . . 5849 1 75 . 1 1 13 13 ASP CA C 13 54.434 0.6 . . . . . . . . . . 5849 1 76 . 1 1 13 13 ASP HA H 1 4.536 0.03 . . . . . . . . . . 5849 1 77 . 1 1 13 13 ASP CB C 13 41.143 0.6 . . . . . . . . . . 5849 1 78 . 1 1 13 13 ASP HB2 H 1 2.784 0.03 . . . . . . . . . . 5849 1 79 . 1 1 13 13 ASP HB3 H 1 2.667 0.03 . . . . . . . . . . 5849 1 80 . 1 1 13 13 ASP C C 13 177.092 0.6 . . . . . . . . . . 5849 1 81 . 1 1 14 14 ARG N N 15 123.291 0.4 . . . . . . . . . . 5849 1 82 . 1 1 14 14 ARG H H 1 8.359 0.03 . . . . . . . . . . 5849 1 83 . 1 1 14 14 ARG CA C 13 59.034 0.6 . . . . . . . . . . 5849 1 84 . 1 1 14 14 ARG HA H 1 3.883 0.03 . . . . . . . . . . 5849 1 85 . 1 1 14 14 ARG CB C 13 30.165 0.6 . . . . . . . . . . 5849 1 86 . 1 1 14 14 ARG HB2 H 1 1.934 0.03 . . . . . . . . . . 5849 1 87 . 1 1 14 14 ARG HB3 H 1 1.883 0.03 . . . . . . . . . . 5849 1 88 . 1 1 14 14 ARG CG C 13 27.962 0.6 . . . . . . . . . . 5849 1 89 . 1 1 14 14 ARG HG2 H 1 1.574 0.03 . . . . . . . . . . 5849 1 90 . 1 1 14 14 ARG HG3 H 1 1.615 0.03 . . . . . . . . . . 5849 1 91 . 1 1 14 14 ARG CD C 13 42.790 0.6 . . . . . . . . . . 5849 1 92 . 1 1 14 14 ARG HD2 H 1 3.207 0.03 . . . . . . . . . . 5849 1 93 . 1 1 14 14 ARG C C 13 177.102 0.6 . . . . . . . . . . 5849 1 94 . 1 1 15 15 ALA N N 15 120.267 0.4 . . . . . . . . . . 5849 1 95 . 1 1 15 15 ALA H H 1 8.254 0.03 . . . . . . . . . . 5849 1 96 . 1 1 15 15 ALA CA C 13 55.194 0.6 . . . . . . . . . . 5849 1 97 . 1 1 15 15 ALA HA H 1 4.105 0.03 . . . . . . . . . . 5849 1 98 . 1 1 15 15 ALA CB C 13 18.269 0.6 . . . . . . . . . . 5849 1 99 . 1 1 15 15 ALA HB1 H 1 1.468 0.03 . . . . . . . . . . 5849 1 100 . 1 1 15 15 ALA HB2 H 1 1.468 0.03 . . . . . . . . . . 5849 1 101 . 1 1 15 15 ALA HB3 H 1 1.468 0.03 . . . . . . . . . . 5849 1 102 . 1 1 15 15 ALA C C 13 170.400 0.6 . . . . . . . . . . 5849 1 103 . 1 1 16 16 VAL N N 15 119.729 0.4 . . . . . . . . . . 5849 1 104 . 1 1 16 16 VAL H H 1 7.543 0.03 . . . . . . . . . . 5849 1 105 . 1 1 16 16 VAL CA C 13 66.007 0.6 . . . . . . . . . . 5849 1 106 . 1 1 16 16 VAL HA H 1 3.716 0.03 . . . . . . . . . . 5849 1 107 . 1 1 16 16 VAL CB C 13 31.970 0.6 . . . . . . . . . . 5849 1 108 . 1 1 16 16 VAL HB H 1 2.210 0.03 . . . . . . . . . . 5849 1 109 . 1 1 16 16 VAL CG1 C 13 22.674 0.6 . . . . . . . . . . 5849 1 110 . 1 1 16 16 VAL HG11 H 1 1.046 0.03 . . . . . . . . . . 5849 1 111 . 1 1 16 16 VAL HG12 H 1 1.046 0.03 . . . . . . . . . . 5849 1 112 . 1 1 16 16 VAL HG13 H 1 1.046 0.03 . . . . . . . . . . 5849 1 113 . 1 1 16 16 VAL CG2 C 13 21.353 0.6 . . . . . . . . . . 5849 1 114 . 1 1 16 16 VAL HG21 H 1 0.992 0.03 . . . . . . . . . . 5849 1 115 . 1 1 16 16 VAL HG22 H 1 0.992 0.03 . . . . . . . . . . 5849 1 116 . 1 1 16 16 VAL HG23 H 1 0.992 0.03 . . . . . . . . . . 5849 1 117 . 1 1 16 16 VAL C C 13 178.066 0.6 . . . . . . . . . . 5849 1 118 . 1 1 17 17 ILE N N 15 120.084 0.4 . . . . . . . . . . 5849 1 119 . 1 1 17 17 ILE H H 1 7.707 0.03 . . . . . . . . . . 5849 1 120 . 1 1 17 17 ILE CA C 13 65.087 0.6 . . . . . . . . . . 5849 1 121 . 1 1 17 17 ILE HA H 1 3.765 0.03 . . . . . . . . . . 5849 1 122 . 1 1 17 17 ILE CB C 13 37.595 0.6 . . . . . . . . . . 5849 1 123 . 1 1 17 17 ILE HB H 1 1.918 0.03 . . . . . . . . . . 5849 1 124 . 1 1 17 17 ILE CG1 C 13 28.890 0.6 . . . . . . . . . . 5849 1 125 . 1 1 17 17 ILE HG12 H 1 1.186 0.03 . . . . . . . . . . 5849 1 126 . 1 1 17 17 ILE CG2 C 13 18.709 0.6 . . . . . . . . . . 5849 1 127 . 1 1 17 17 ILE HG21 H 1 0.922 0.03 . . . . . . . . . . 5849 1 128 . 1 1 17 17 ILE HG22 H 1 0.922 0.03 . . . . . . . . . . 5849 1 129 . 1 1 17 17 ILE HG23 H 1 0.922 0.03 . . . . . . . . . . 5849 1 130 . 1 1 17 17 ILE CD1 C 13 13.313 0.6 . . . . . . . . . . 5849 1 131 . 1 1 17 17 ILE HD11 H 1 0.839 0.03 . . . . . . . . . . 5849 1 132 . 1 1 17 17 ILE HD12 H 1 0.839 0.03 . . . . . . . . . . 5849 1 133 . 1 1 17 17 ILE HD13 H 1 0.839 0.03 . . . . . . . . . . 5849 1 134 . 1 1 17 17 ILE C C 13 178.478 0.6 . . . . . . . . . . 5849 1 135 . 1 1 18 18 GLU N N 15 117.721 0.4 . . . . . . . . . . 5849 1 136 . 1 1 18 18 GLU H H 1 8.613 0.03 . . . . . . . . . . 5849 1 137 . 1 1 18 18 GLU CA C 13 60.592 0.6 . . . . . . . . . . 5849 1 138 . 1 1 18 18 GLU HA H 1 3.825 0.03 . . . . . . . . . . 5849 1 139 . 1 1 18 18 GLU CB C 13 29.279 0.6 . . . . . . . . . . 5849 1 140 . 1 1 18 18 GLU HB2 H 1 2.083 0.03 . . . . . . . . . . 5849 1 141 . 1 1 18 18 GLU HB3 H 1 2.012 0.03 . . . . . . . . . . 5849 1 142 . 1 1 18 18 GLU CG C 13 37.618 0.6 . . . . . . . . . . 5849 1 143 . 1 1 18 18 GLU HG2 H 1 2.623 0.03 . . . . . . . . . . 5849 1 144 . 1 1 18 18 GLU HG3 H 1 2.358 0.03 . . . . . . . . . . 5849 1 145 . 1 1 18 18 GLU C C 13 178.723 0.6 . . . . . . . . . . 5849 1 146 . 1 1 19 19 HIS N N 15 117.599 0.4 . . . . . . . . . . 5849 1 147 . 1 1 19 19 HIS H H 1 7.988 0.03 . . . . . . . . . . 5849 1 148 . 1 1 19 19 HIS CA C 13 59.724 0.6 . . . . . . . . . . 5849 1 149 . 1 1 19 19 HIS HA H 1 4.264 0.03 . . . . . . . . . . 5849 1 150 . 1 1 19 19 HIS CB C 13 28.855 0.6 . . . . . . . . . . 5849 1 151 . 1 1 19 19 HIS HB2 H 1 3.395 0.03 . . . . . . . . . . 5849 1 152 . 1 1 19 19 HIS HB3 H 1 3.315 0.03 . . . . . . . . . . 5849 1 153 . 1 1 19 19 HIS CD2 C 13 120.046 0.6 . . . . . . . . . . 5849 1 154 . 1 1 19 19 HIS HD2 H 1 7.178 0.03 . . . . . . . . . . 5849 1 155 . 1 1 19 19 HIS CE1 C 13 137.229 0.6 . . . . . . . . . . 5849 1 156 . 1 1 19 19 HIS HE1 H 1 8.219 0.03 . . . . . . . . . . 5849 1 157 . 1 1 19 19 HIS C C 13 177.995 0.6 . . . . . . . . . . 5849 1 158 . 1 1 20 20 ASN N N 15 120.179 0.4 . . . . . . . . . . 5849 1 159 . 1 1 20 20 ASN H H 1 8.537 0.03 . . . . . . . . . . 5849 1 160 . 1 1 20 20 ASN CA C 13 55.447 0.6 . . . . . . . . . . 5849 1 161 . 1 1 20 20 ASN HA H 1 4.461 0.03 . . . . . . . . . . 5849 1 162 . 1 1 20 20 ASN CB C 13 37.520 0.6 . . . . . . . . . . 5849 1 163 . 1 1 20 20 ASN HB2 H 1 2.973 0.03 . . . . . . . . . . 5849 1 164 . 1 1 20 20 ASN HB3 H 1 2.718 0.03 . . . . . . . . . . 5849 1 165 . 1 1 20 20 ASN ND2 N 15 112.190 0.4 . . . . . . . . . . 5849 1 166 . 1 1 20 20 ASN HD21 H 1 6.987 0.03 . . . . . . . . . . 5849 1 167 . 1 1 20 20 ASN HD22 H 1 7.667 0.03 . . . . . . . . . . 5849 1 168 . 1 1 20 20 ASN C C 13 178.159 0.6 . . . . . . . . . . 5849 1 169 . 1 1 21 21 LEU N N 15 126.494 0.4 . . . . . . . . . . 5849 1 170 . 1 1 21 21 LEU H H 1 8.938 0.03 . . . . . . . . . . 5849 1 171 . 1 1 21 21 LEU CA C 13 59.286 0.6 . . . . . . . . . . 5849 1 172 . 1 1 21 21 LEU HA H 1 3.966 0.03 . . . . . . . . . . 5849 1 173 . 1 1 21 21 LEU CB C 13 41.624 0.6 . . . . . . . . . . 5849 1 174 . 1 1 21 21 LEU HB2 H 1 1.833 0.03 . . . . . . . . . . 5849 1 175 . 1 1 21 21 LEU CG C 13 29.284 0.6 . . . . . . . . . . 5849 1 176 . 1 1 21 21 LEU HG H 1 1.754 0.03 . . . . . . . . . . 5849 1 177 . 1 1 21 21 LEU CD1 C 13 25.764 0.6 . . . . . . . . . . 5849 1 178 . 1 1 21 21 LEU HD11 H 1 0.982 0.03 . . . . . . . . . . 5849 1 179 . 1 1 21 21 LEU HD12 H 1 0.982 0.03 . . . . . . . . . . 5849 1 180 . 1 1 21 21 LEU HD13 H 1 0.982 0.03 . . . . . . . . . . 5849 1 181 . 1 1 21 21 LEU CD2 C 13 25.764 0.6 . . . . . . . . . . 5849 1 182 . 1 1 21 21 LEU HD21 H 1 0.982 0.03 . . . . . . . . . . 5849 1 183 . 1 1 21 21 LEU HD22 H 1 0.982 0.03 . . . . . . . . . . 5849 1 184 . 1 1 21 21 LEU HD23 H 1 0.982 0.03 . . . . . . . . . . 5849 1 185 . 1 1 21 21 LEU C C 13 178.247 0.6 . . . . . . . . . . 5849 1 186 . 1 1 22 22 LEU N N 15 119.763 0.4 . . . . . . . . . . 5849 1 187 . 1 1 22 22 LEU H H 1 8.364 0.03 . . . . . . . . . . 5849 1 188 . 1 1 22 22 LEU CA C 13 57.796 0.6 . . . . . . . . . . 5849 1 189 . 1 1 22 22 LEU HA H 1 3.933 0.03 . . . . . . . . . . 5849 1 190 . 1 1 22 22 LEU CB C 13 41.023 0.6 . . . . . . . . . . 5849 1 191 . 1 1 22 22 LEU HB2 H 1 1.511 0.03 . . . . . . . . . . 5849 1 192 . 1 1 22 22 LEU HB3 H 1 1.830 0.03 . . . . . . . . . . 5849 1 193 . 1 1 22 22 LEU CG C 13 27.134 0.6 . . . . . . . . . . 5849 1 194 . 1 1 22 22 LEU HG H 1 1.675 0.03 . . . . . . . . . . 5849 1 195 . 1 1 22 22 LEU CD1 C 13 23.457 0.6 . . . . . . . . . . 5849 1 196 . 1 1 22 22 LEU HD11 H 1 0.892 0.03 . . . . . . . . . . 5849 1 197 . 1 1 22 22 LEU HD12 H 1 0.892 0.03 . . . . . . . . . . 5849 1 198 . 1 1 22 22 LEU HD13 H 1 0.892 0.03 . . . . . . . . . . 5849 1 199 . 1 1 22 22 LEU CD2 C 13 24.661 0.6 . . . . . . . . . . 5849 1 200 . 1 1 22 22 LEU HD21 H 1 0.886 0.03 . . . . . . . . . . 5849 1 201 . 1 1 22 22 LEU HD22 H 1 0.886 0.03 . . . . . . . . . . 5849 1 202 . 1 1 22 22 LEU HD23 H 1 0.886 0.03 . . . . . . . . . . 5849 1 203 . 1 1 22 22 LEU C C 13 171.249 0.6 . . . . . . . . . . 5849 1 204 . 1 1 23 23 SER N N 15 116.567 0.4 . . . . . . . . . . 5849 1 205 . 1 1 23 23 SER H H 1 8.165 0.03 . . . . . . . . . . 5849 1 206 . 1 1 23 23 SER CA C 13 62.328 0.6 . . . . . . . . . . 5849 1 207 . 1 1 23 23 SER HA H 1 4.064 0.03 . . . . . . . . . . 5849 1 208 . 1 1 23 23 SER CB C 13 62.328 0.6 . . . . . . . . . . 5849 1 209 . 1 1 23 23 SER HB2 H 1 3.928 0.03 . . . . . . . . . . 5849 1 210 . 1 1 23 23 SER HB3 H 1 3.851 0.03 . . . . . . . . . . 5849 1 211 . 1 1 23 23 SER C C 13 176.774 0.6 . . . . . . . . . . 5849 1 212 . 1 1 24 24 ALA N N 15 124.734 0.4 . . . . . . . . . . 5849 1 213 . 1 1 24 24 ALA H H 1 7.875 0.03 . . . . . . . . . . 5849 1 214 . 1 1 24 24 ALA CA C 13 55.114 0.6 . . . . . . . . . . 5849 1 215 . 1 1 24 24 ALA HA H 1 4.104 0.03 . . . . . . . . . . 5849 1 216 . 1 1 24 24 ALA CB C 13 16.843 0.6 . . . . . . . . . . 5849 1 217 . 1 1 24 24 ALA HB1 H 1 1.467 0.03 . . . . . . . . . . 5849 1 218 . 1 1 24 24 ALA HB2 H 1 1.467 0.03 . . . . . . . . . . 5849 1 219 . 1 1 24 24 ALA HB3 H 1 1.467 0.03 . . . . . . . . . . 5849 1 220 . 1 1 24 24 ALA C C 13 179.307 0.6 . . . . . . . . . . 5849 1 221 . 1 1 25 25 SER N N 15 113.344 0.4 . . . . . . . . . . 5849 1 222 . 1 1 25 25 SER H H 1 7.829 0.03 . . . . . . . . . . 5849 1 223 . 1 1 25 25 SER CA C 13 60.236 0.6 . . . . . . . . . . 5849 1 224 . 1 1 25 25 SER HA H 1 2.550 0.03 . . . . . . . . . . 5849 1 225 . 1 1 25 25 SER CB C 13 63.463 0.6 . . . . . . . . . . 5849 1 226 . 1 1 25 25 SER HB2 H 1 3.377 0.03 . . . . . . . . . . 5849 1 227 . 1 1 25 25 SER C C 13 173.788 0.6 . . . . . . . . . . 5849 1 228 . 1 1 26 26 LYS N N 15 117.698 0.4 . . . . . . . . . . 5849 1 229 . 1 1 26 26 LYS H H 1 6.834 0.03 . . . . . . . . . . 5849 1 230 . 1 1 26 26 LYS CA C 13 56.160 0.6 . . . . . . . . . . 5849 1 231 . 1 1 26 26 LYS HA H 1 4.250 0.03 . . . . . . . . . . 5849 1 232 . 1 1 26 26 LYS CB C 13 32.640 0.6 . . . . . . . . . . 5849 1 233 . 1 1 26 26 LYS HB2 H 1 1.934 0.03 . . . . . . . . . . 5849 1 234 . 1 1 26 26 LYS HB3 H 1 1.683 0.03 . . . . . . . . . . 5849 1 235 . 1 1 26 26 LYS CG C 13 24.847 0.6 . . . . . . . . . . 5849 1 236 . 1 1 26 26 LYS HG2 H 1 1.491 0.03 . . . . . . . . . . 5849 1 237 . 1 1 26 26 LYS HG3 H 1 1.416 0.03 . . . . . . . . . . 5849 1 238 . 1 1 26 26 LYS CD C 13 28.435 0.6 . . . . . . . . . . 5849 1 239 . 1 1 26 26 LYS HD2 H 1 1.601 0.03 . . . . . . . . . . 5849 1 240 . 1 1 26 26 LYS CE C 13 41.940 0.6 . . . . . . . . . . 5849 1 241 . 1 1 26 26 LYS HE2 H 1 2.901 0.03 . . . . . . . . . . 5849 1 242 . 1 1 26 26 LYS C C 13 177.210 0.6 . . . . . . . . . . 5849 1 243 . 1 1 27 27 LEU N N 15 118.986 0.4 . . . . . . . . . . 5849 1 244 . 1 1 27 27 LEU H H 1 7.492 0.03 . . . . . . . . . . 5849 1 245 . 1 1 27 27 LEU CA C 13 55.178 0.6 . . . . . . . . . . 5849 1 246 . 1 1 27 27 LEU HA H 1 4.206 0.03 . . . . . . . . . . 5849 1 247 . 1 1 27 27 LEU CB C 13 44.704 0.6 . . . . . . . . . . 5849 1 248 . 1 1 27 27 LEU HB2 H 1 1.436 0.03 . . . . . . . . . . 5849 1 249 . 1 1 27 27 LEU HB3 H 1 1.043 0.03 . . . . . . . . . . 5849 1 250 . 1 1 27 27 LEU CG C 13 26.465 0.6 . . . . . . . . . . 5849 1 251 . 1 1 27 27 LEU HG H 1 1.385 0.03 . . . . . . . . . . 5849 1 252 . 1 1 27 27 LEU CD1 C 13 24.745 0.6 . . . . . . . . . . 5849 1 253 . 1 1 27 27 LEU HD11 H 1 0.765 0.03 . . . . . . . . . . 5849 1 254 . 1 1 27 27 LEU HD12 H 1 0.765 0.03 . . . . . . . . . . 5849 1 255 . 1 1 27 27 LEU HD13 H 1 0.765 0.03 . . . . . . . . . . 5849 1 256 . 1 1 27 27 LEU CD2 C 13 22.636 0.6 . . . . . . . . . . 5849 1 257 . 1 1 27 27 LEU HD21 H 1 0.681 0.03 . . . . . . . . . . 5849 1 258 . 1 1 27 27 LEU HD22 H 1 0.681 0.03 . . . . . . . . . . 5849 1 259 . 1 1 27 27 LEU HD23 H 1 0.681 0.03 . . . . . . . . . . 5849 1 260 . 1 1 27 27 LEU C C 13 176.192 0.6 . . . . . . . . . . 5849 1 261 . 1 1 28 28 TYR N N 15 116.824 0.4 . . . . . . . . . . 5849 1 262 . 1 1 28 28 TYR H H 1 7.402 0.03 . . . . . . . . . . 5849 1 263 . 1 1 28 28 TYR CA C 13 56.613 0.6 . . . . . . . . . . 5849 1 264 . 1 1 28 28 TYR HA H 1 4.720 0.03 . . . . . . . . . . 5849 1 265 . 1 1 28 28 TYR CB C 13 41.036 0.6 . . . . . . . . . . 5849 1 266 . 1 1 28 28 TYR HB2 H 1 2.550 0.03 . . . . . . . . . . 5849 1 267 . 1 1 28 28 TYR HB3 H 1 3.086 0.03 . . . . . . . . . . 5849 1 268 . 1 1 28 28 TYR CD1 C 13 133.264 0.6 . . . . . . . . . . 5849 1 269 . 1 1 28 28 TYR HD1 H 1 7.304 0.03 . . . . . . . . . . 5849 1 270 . 1 1 28 28 TYR CD2 C 13 133.264 0.6 . . . . . . . . . . 5849 1 271 . 1 1 28 28 TYR CE1 C 13 117.843 0.6 . . . . . . . . . . 5849 1 272 . 1 1 28 28 TYR HE1 H 1 6.748 0.03 . . . . . . . . . . 5849 1 273 . 1 1 28 28 TYR CE2 C 13 117.843 0.6 . . . . . . . . . . 5849 1 274 . 1 1 28 28 TYR C C 13 174.600 0.6 . . . . . . . . . . 5849 1 275 . 1 1 29 29 ASN N N 15 117.991 0.4 . . . . . . . . . . 5849 1 276 . 1 1 29 29 ASN H H 1 8.914 0.03 . . . . . . . . . . 5849 1 277 . 1 1 29 29 ASN CA C 13 55.093 0.6 . . . . . . . . . . 5849 1 278 . 1 1 29 29 ASN HA H 1 4.939 0.03 . . . . . . . . . . 5849 1 279 . 1 1 29 29 ASN CB C 13 39.320 0.6 . . . . . . . . . . 5849 1 280 . 1 1 29 29 ASN HB2 H 1 2.932 0.03 . . . . . . . . . . 5849 1 281 . 1 1 29 29 ASN HB3 H 1 2.884 0.03 . . . . . . . . . . 5849 1 282 . 1 1 29 29 ASN ND2 N 15 113.068 0.4 . . . . . . . . . . 5849 1 283 . 1 1 29 29 ASN HD21 H 1 7.069 0.03 . . . . . . . . . . 5849 1 284 . 1 1 29 29 ASN HD22 H 1 7.775 0.03 . . . . . . . . . . 5849 1 285 . 1 1 30 30 ASN N N 15 114.058 0.4 . . . . . . . . . . 5849 1 286 . 1 1 30 30 ASN H H 1 7.966 0.03 . . . . . . . . . . 5849 1 287 . 1 1 30 30 ASN CA C 13 51.975 0.6 . . . . . . . . . . 5849 1 288 . 1 1 30 30 ASN HA H 1 5.107 0.03 . . . . . . . . . . 5849 1 289 . 1 1 30 30 ASN CB C 13 40.568 0.6 . . . . . . . . . . 5849 1 290 . 1 1 30 30 ASN HB2 H 1 2.544 0.03 . . . . . . . . . . 5849 1 291 . 1 1 30 30 ASN HB3 H 1 2.051 0.03 . . . . . . . . . . 5849 1 292 . 1 1 30 30 ASN ND2 N 15 116.104 0.4 . . . . . . . . . . 5849 1 293 . 1 1 30 30 ASN HD21 H 1 6.970 0.03 . . . . . . . . . . 5849 1 294 . 1 1 30 30 ASN HD22 H 1 7.726 0.03 . . . . . . . . . . 5849 1 295 . 1 1 30 30 ASN C C 13 172.555 0.6 . . . . . . . . . . 5849 1 296 . 1 1 31 31 ILE N N 15 118.918 0.4 . . . . . . . . . . 5849 1 297 . 1 1 31 31 ILE H H 1 8.298 0.03 . . . . . . . . . . 5849 1 298 . 1 1 31 31 ILE CA C 13 60.535 0.6 . . . . . . . . . . 5849 1 299 . 1 1 31 31 ILE HA H 1 4.525 0.03 . . . . . . . . . . 5849 1 300 . 1 1 31 31 ILE CB C 13 41.510 0.6 . . . . . . . . . . 5849 1 301 . 1 1 31 31 ILE HB H 1 1.529 0.03 . . . . . . . . . . 5849 1 302 . 1 1 31 31 ILE CG1 C 13 28.473 0.6 . . . . . . . . . . 5849 1 303 . 1 1 31 31 ILE HG12 H 1 1.331 0.03 . . . . . . . . . . 5849 1 304 . 1 1 31 31 ILE HG13 H 1 1.468 0.03 . . . . . . . . . . 5849 1 305 . 1 1 31 31 ILE CG2 C 13 16.943 0.6 . . . . . . . . . . 5849 1 306 . 1 1 31 31 ILE HG21 H 1 0.626 0.03 . . . . . . . . . . 5849 1 307 . 1 1 31 31 ILE HG22 H 1 0.626 0.03 . . . . . . . . . . 5849 1 308 . 1 1 31 31 ILE HG23 H 1 0.626 0.03 . . . . . . . . . . 5849 1 309 . 1 1 31 31 ILE CD1 C 13 13.422 0.6 . . . . . . . . . . 5849 1 310 . 1 1 31 31 ILE HD11 H 1 0.130 0.03 . . . . . . . . . . 5849 1 311 . 1 1 31 31 ILE HD12 H 1 0.130 0.03 . . . . . . . . . . 5849 1 312 . 1 1 31 31 ILE HD13 H 1 0.130 0.03 . . . . . . . . . . 5849 1 313 . 1 1 31 31 ILE C C 13 172.663 0.6 . . . . . . . . . . 5849 1 314 . 1 1 32 32 THR N N 15 116.293 0.4 . . . . . . . . . . 5849 1 315 . 1 1 32 32 THR H H 1 8.113 0.03 . . . . . . . . . . 5849 1 316 . 1 1 32 32 THR CA C 13 60.769 0.6 . . . . . . . . . . 5849 1 317 . 1 1 32 32 THR HA H 1 4.745 0.03 . . . . . . . . . . 5849 1 318 . 1 1 32 32 THR CB C 13 70.988 0.6 . . . . . . . . . . 5849 1 319 . 1 1 32 32 THR HB H 1 4.735 0.03 . . . . . . . . . . 5849 1 320 . 1 1 32 32 THR CG2 C 13 21.678 0.6 . . . . . . . . . . 5849 1 321 . 1 1 32 32 THR HG21 H 1 1.243 0.03 . . . . . . . . . . 5849 1 322 . 1 1 32 32 THR HG22 H 1 1.243 0.03 . . . . . . . . . . 5849 1 323 . 1 1 32 32 THR HG23 H 1 1.243 0.03 . . . . . . . . . . 5849 1 324 . 1 1 32 32 THR C C 13 176.482 0.6 . . . . . . . . . . 5849 1 325 . 1 1 33 33 PHE N N 15 118.858 0.4 . . . . . . . . . . 5849 1 326 . 1 1 33 33 PHE H H 1 7.838 0.03 . . . . . . . . . . 5849 1 327 . 1 1 33 33 PHE CA C 13 60.223 0.6 . . . . . . . . . . 5849 1 328 . 1 1 33 33 PHE HA H 1 4.306 0.03 . . . . . . . . . . 5849 1 329 . 1 1 33 33 PHE CB C 13 37.014 0.6 . . . . . . . . . . 5849 1 330 . 1 1 33 33 PHE HB2 H 1 3.307 0.03 . . . . . . . . . . 5849 1 331 . 1 1 33 33 PHE HB3 H 1 3.042 0.03 . . . . . . . . . . 5849 1 332 . 1 1 33 33 PHE CD1 C 13 130.180 0.6 . . . . . . . . . . 5849 1 333 . 1 1 33 33 PHE HD1 H 1 6.981 0.03 . . . . . . . . . . 5849 1 334 . 1 1 33 33 PHE CD2 C 13 130.180 0.6 . . . . . . . . . . 5849 1 335 . 1 1 33 33 PHE CE1 C 13 131.061 0.6 . . . . . . . . . . 5849 1 336 . 1 1 33 33 PHE HE1 H 1 7.016 0.03 . . . . . . . . . . 5849 1 337 . 1 1 33 33 PHE CE2 C 13 131.061 0.6 . . . . . . . . . . 5849 1 338 . 1 1 33 33 PHE CZ C 13 129.299 0.6 . . . . . . . . . . 5849 1 339 . 1 1 33 33 PHE HZ H 1 6.915 0.03 . . . . . . . . . . 5849 1 340 . 1 1 33 33 PHE C C 13 178.476 0.6 . . . . . . . . . . 5849 1 341 . 1 1 34 34 GLU N N 15 117.963 0.4 . . . . . . . . . . 5849 1 342 . 1 1 34 34 GLU H H 1 8.696 0.03 . . . . . . . . . . 5849 1 343 . 1 1 34 34 GLU CA C 13 59.931 0.6 . . . . . . . . . . 5849 1 344 . 1 1 34 34 GLU HA H 1 4.067 0.03 . . . . . . . . . . 5849 1 345 . 1 1 34 34 GLU CB C 13 29.342 0.6 . . . . . . . . . . 5849 1 346 . 1 1 34 34 GLU HB2 H 1 2.073 0.03 . . . . . . . . . . 5849 1 347 . 1 1 34 34 GLU HB3 H 1 2.017 0.03 . . . . . . . . . . 5849 1 348 . 1 1 34 34 GLU CG C 13 36.332 0.6 . . . . . . . . . . 5849 1 349 . 1 1 34 34 GLU HG2 H 1 2.333 0.03 . . . . . . . . . . 5849 1 350 . 1 1 34 34 GLU C C 13 179.555 0.6 . . . . . . . . . . 5849 1 351 . 1 1 35 35 GLU N N 15 121.173 0.4 . . . . . . . . . . 5849 1 352 . 1 1 35 35 GLU H H 1 7.968 0.03 . . . . . . . . . . 5849 1 353 . 1 1 35 35 GLU CA C 13 59.247 0.6 . . . . . . . . . . 5849 1 354 . 1 1 35 35 GLU HA H 1 4.028 0.03 . . . . . . . . . . 5849 1 355 . 1 1 35 35 GLU CB C 13 29.709 0.6 . . . . . . . . . . 5849 1 356 . 1 1 35 35 GLU HB2 H 1 1.856 0.03 . . . . . . . . . . 5849 1 357 . 1 1 35 35 GLU HB3 H 1 2.140 0.03 . . . . . . . . . . 5849 1 358 . 1 1 35 35 GLU CG C 13 37.205 0.6 . . . . . . . . . . 5849 1 359 . 1 1 35 35 GLU HG2 H 1 2.204 0.03 . . . . . . . . . . 5849 1 360 . 1 1 35 35 GLU HG3 H 1 2.268 0.03 . . . . . . . . . . 5849 1 361 . 1 1 35 35 GLU C C 13 179.273 0.6 . . . . . . . . . . 5849 1 362 . 1 1 36 36 LEU N N 15 121.719 0.4 . . . . . . . . . . 5849 1 363 . 1 1 36 36 LEU H H 1 8.736 0.03 . . . . . . . . . . 5849 1 364 . 1 1 36 36 LEU CA C 13 57.340 0.6 . . . . . . . . . . 5849 1 365 . 1 1 36 36 LEU HA H 1 4.001 0.03 . . . . . . . . . . 5849 1 366 . 1 1 36 36 LEU CB C 13 42.032 0.6 . . . . . . . . . . 5849 1 367 . 1 1 36 36 LEU HB2 H 1 1.822 0.03 . . . . . . . . . . 5849 1 368 . 1 1 36 36 LEU HB3 H 1 1.550 0.03 . . . . . . . . . . 5849 1 369 . 1 1 36 36 LEU CG C 13 26.601 0.6 . . . . . . . . . . 5849 1 370 . 1 1 36 36 LEU HG H 1 1.555 0.03 . . . . . . . . . . 5849 1 371 . 1 1 36 36 LEU CD1 C 13 25.292 0.6 . . . . . . . . . . 5849 1 372 . 1 1 36 36 LEU HD11 H 1 0.813 0.03 . . . . . . . . . . 5849 1 373 . 1 1 36 36 LEU HD12 H 1 0.813 0.03 . . . . . . . . . . 5849 1 374 . 1 1 36 36 LEU HD13 H 1 0.813 0.03 . . . . . . . . . . 5849 1 375 . 1 1 36 36 LEU CD2 C 13 22.600 0.6 . . . . . . . . . . 5849 1 376 . 1 1 36 36 LEU HD21 H 1 0.916 0.03 . . . . . . . . . . 5849 1 377 . 1 1 36 36 LEU HD22 H 1 0.916 0.03 . . . . . . . . . . 5849 1 378 . 1 1 36 36 LEU HD23 H 1 0.916 0.03 . . . . . . . . . . 5849 1 379 . 1 1 36 36 LEU C C 13 178.351 0.6 . . . . . . . . . . 5849 1 380 . 1 1 37 37 GLY N N 15 106.678 0.4 . . . . . . . . . . 5849 1 381 . 1 1 37 37 GLY H H 1 8.814 0.03 . . . . . . . . . . 5849 1 382 . 1 1 37 37 GLY CA C 13 47.789 0.6 . . . . . . . . . . 5849 1 383 . 1 1 37 37 GLY HA2 H 1 3.596 0.03 . . . . . . . . . . 5849 1 384 . 1 1 37 37 GLY HA3 H 1 3.648 0.03 . . . . . . . . . . 5849 1 385 . 1 1 37 37 GLY C C 13 175.611 0.6 . . . . . . . . . . 5849 1 386 . 1 1 38 38 ALA N N 15 122.876 0.4 . . . . . . . . . . 5849 1 387 . 1 1 38 38 ALA H H 1 7.631 0.03 . . . . . . . . . . 5849 1 388 . 1 1 38 38 ALA CA C 13 55.203 0.6 . . . . . . . . . . 5849 1 389 . 1 1 38 38 ALA HA H 1 4.151 0.03 . . . . . . . . . . 5849 1 390 . 1 1 38 38 ALA CB C 13 17.674 0.6 . . . . . . . . . . 5849 1 391 . 1 1 38 38 ALA HB1 H 1 1.495 0.03 . . . . . . . . . . 5849 1 392 . 1 1 38 38 ALA HB2 H 1 1.495 0.03 . . . . . . . . . . 5849 1 393 . 1 1 38 38 ALA HB3 H 1 1.495 0.03 . . . . . . . . . . 5849 1 394 . 1 1 38 38 ALA C C 13 170.321 0.6 . . . . . . . . . . 5849 1 395 . 1 1 39 39 LEU N N 15 119.045 0.4 . . . . . . . . . . 5849 1 396 . 1 1 39 39 LEU H H 1 7.875 0.03 . . . . . . . . . . 5849 1 397 . 1 1 39 39 LEU CA C 13 57.847 0.6 . . . . . . . . . . 5849 1 398 . 1 1 39 39 LEU HA H 1 4.119 0.03 . . . . . . . . . . 5849 1 399 . 1 1 39 39 LEU CB C 13 42.940 0.6 . . . . . . . . . . 5849 1 400 . 1 1 39 39 LEU HB2 H 1 1.741 0.03 . . . . . . . . . . 5849 1 401 . 1 1 39 39 LEU HB3 H 1 1.814 0.03 . . . . . . . . . . 5849 1 402 . 1 1 39 39 LEU CG C 13 26.639 0.6 . . . . . . . . . . 5849 1 403 . 1 1 39 39 LEU HG H 1 1.707 0.03 . . . . . . . . . . 5849 1 404 . 1 1 39 39 LEU CD1 C 13 24.892 0.6 . . . . . . . . . . 5849 1 405 . 1 1 39 39 LEU HD11 H 1 0.844 0.03 . . . . . . . . . . 5849 1 406 . 1 1 39 39 LEU HD12 H 1 0.844 0.03 . . . . . . . . . . 5849 1 407 . 1 1 39 39 LEU HD13 H 1 0.844 0.03 . . . . . . . . . . 5849 1 408 . 1 1 39 39 LEU CD2 C 13 24.878 0.6 . . . . . . . . . . 5849 1 409 . 1 1 39 39 LEU HD21 H 1 0.854 0.03 . . . . . . . . . . 5849 1 410 . 1 1 39 39 LEU HD22 H 1 0.854 0.03 . . . . . . . . . . 5849 1 411 . 1 1 39 39 LEU HD23 H 1 0.854 0.03 . . . . . . . . . . 5849 1 412 . 1 1 39 39 LEU C C 13 178.807 0.6 . . . . . . . . . . 5849 1 413 . 1 1 40 40 LEU N N 15 116.792 0.4 . . . . . . . . . . 5849 1 414 . 1 1 40 40 LEU H H 1 7.983 0.03 . . . . . . . . . . 5849 1 415 . 1 1 40 40 LEU CA C 13 54.805 0.6 . . . . . . . . . . 5849 1 416 . 1 1 40 40 LEU HA H 1 4.274 0.03 . . . . . . . . . . 5849 1 417 . 1 1 40 40 LEU CB C 13 42.836 0.6 . . . . . . . . . . 5849 1 418 . 1 1 40 40 LEU HB2 H 1 1.742 0.03 . . . . . . . . . . 5849 1 419 . 1 1 40 40 LEU HB3 H 1 1.632 0.03 . . . . . . . . . . 5849 1 420 . 1 1 40 40 LEU CG C 13 27.069 0.6 . . . . . . . . . . 5849 1 421 . 1 1 40 40 LEU HG H 1 1.906 0.03 . . . . . . . . . . 5849 1 422 . 1 1 40 40 LEU CD1 C 13 25.759 0.6 . . . . . . . . . . 5849 1 423 . 1 1 40 40 LEU HD11 H 1 0.769 0.03 . . . . . . . . . . 5849 1 424 . 1 1 40 40 LEU HD12 H 1 0.769 0.03 . . . . . . . . . . 5849 1 425 . 1 1 40 40 LEU HD13 H 1 0.769 0.03 . . . . . . . . . . 5849 1 426 . 1 1 40 40 LEU CD2 C 13 22.643 0.6 . . . . . . . . . . 5849 1 427 . 1 1 40 40 LEU HD21 H 1 0.797 0.03 . . . . . . . . . . 5849 1 428 . 1 1 40 40 LEU HD22 H 1 0.797 0.03 . . . . . . . . . . 5849 1 429 . 1 1 40 40 LEU HD23 H 1 0.797 0.03 . . . . . . . . . . 5849 1 430 . 1 1 40 40 LEU C C 13 174.877 0.6 . . . . . . . . . . 5849 1 431 . 1 1 41 41 GLU N N 15 116.212 0.4 . . . . . . . . . . 5849 1 432 . 1 1 41 41 GLU H H 1 7.956 0.03 . . . . . . . . . . 5849 1 433 . 1 1 41 41 GLU CA C 13 57.416 0.6 . . . . . . . . . . 5849 1 434 . 1 1 41 41 GLU HA H 1 3.847 0.03 . . . . . . . . . . 5849 1 435 . 1 1 41 41 GLU CB C 13 27.073 0.6 . . . . . . . . . . 5849 1 436 . 1 1 41 41 GLU HB2 H 1 2.142 0.03 . . . . . . . . . . 5849 1 437 . 1 1 41 41 GLU HB3 H 1 2.320 0.03 . . . . . . . . . . 5849 1 438 . 1 1 41 41 GLU CG C 13 36.862 0.6 . . . . . . . . . . 5849 1 439 . 1 1 41 41 GLU HG2 H 1 2.143 0.03 . . . . . . . . . . 5849 1 440 . 1 1 41 41 GLU C C 13 175.581 0.6 . . . . . . . . . . 5849 1 441 . 1 1 42 42 ILE N N 15 111.791 0.4 . . . . . . . . . . 5849 1 442 . 1 1 42 42 ILE H H 1 8.424 0.03 . . . . . . . . . . 5849 1 443 . 1 1 42 42 ILE CA C 13 58.531 0.6 . . . . . . . . . . 5849 1 444 . 1 1 42 42 ILE HA H 1 4.974 0.03 . . . . . . . . . . 5849 1 445 . 1 1 42 42 ILE CB C 13 39.771 0.6 . . . . . . . . . . 5849 1 446 . 1 1 42 42 ILE HB H 1 1.860 0.03 . . . . . . . . . . 5849 1 447 . 1 1 42 42 ILE CG1 C 13 24.072 0.6 . . . . . . . . . . 5849 1 448 . 1 1 42 42 ILE HG12 H 1 1.027 0.03 . . . . . . . . . . 5849 1 449 . 1 1 42 42 ILE HG13 H 1 1.360 0.03 . . . . . . . . . . 5849 1 450 . 1 1 42 42 ILE CG2 C 13 17.720 0.6 . . . . . . . . . . 5849 1 451 . 1 1 42 42 ILE HG21 H 1 0.901 0.03 . . . . . . . . . . 5849 1 452 . 1 1 42 42 ILE HG22 H 1 0.901 0.03 . . . . . . . . . . 5849 1 453 . 1 1 42 42 ILE HG23 H 1 0.901 0.03 . . . . . . . . . . 5849 1 454 . 1 1 42 42 ILE CD1 C 13 13.643 0.6 . . . . . . . . . . 5849 1 455 . 1 1 42 42 ILE HD11 H 1 0.599 0.03 . . . . . . . . . . 5849 1 456 . 1 1 42 42 ILE HD12 H 1 0.599 0.03 . . . . . . . . . . 5849 1 457 . 1 1 42 42 ILE HD13 H 1 0.599 0.03 . . . . . . . . . . 5849 1 458 . 1 1 43 43 PRO CA C 13 62.673 0.6 . . . . . . . . . . 5849 1 459 . 1 1 43 43 PRO HA H 1 4.412 0.03 . . . . . . . . . . 5849 1 460 . 1 1 43 43 PRO CB C 13 32.462 0.6 . . . . . . . . . . 5849 1 461 . 1 1 43 43 PRO HB2 H 1 1.745 0.03 . . . . . . . . . . 5849 1 462 . 1 1 43 43 PRO HB3 H 1 2.539 0.03 . . . . . . . . . . 5849 1 463 . 1 1 43 43 PRO CG C 13 28.349 0.6 . . . . . . . . . . 5849 1 464 . 1 1 43 43 PRO HG2 H 1 2.126 0.03 . . . . . . . . . . 5849 1 465 . 1 1 43 43 PRO HG3 H 1 2.024 0.03 . . . . . . . . . . 5849 1 466 . 1 1 43 43 PRO CD C 13 50.867 0.6 . . . . . . . . . . 5849 1 467 . 1 1 43 43 PRO HD2 H 1 3.918 0.03 . . . . . . . . . . 5849 1 468 . 1 1 43 43 PRO HD3 H 1 3.381 0.03 . . . . . . . . . . 5849 1 469 . 1 1 43 43 PRO C C 13 177.651 0.6 . . . . . . . . . . 5849 1 470 . 1 1 44 44 ALA N N 15 127.747 0.4 . . . . . . . . . . 5849 1 471 . 1 1 44 44 ALA H H 1 9.008 0.03 . . . . . . . . . . 5849 1 472 . 1 1 44 44 ALA CA C 13 55.754 0.6 . . . . . . . . . . 5849 1 473 . 1 1 44 44 ALA HA H 1 3.844 0.03 . . . . . . . . . . 5849 1 474 . 1 1 44 44 ALA CB C 13 18.547 0.6 . . . . . . . . . . 5849 1 475 . 1 1 44 44 ALA HB1 H 1 1.398 0.03 . . . . . . . . . . 5849 1 476 . 1 1 44 44 ALA HB2 H 1 1.398 0.03 . . . . . . . . . . 5849 1 477 . 1 1 44 44 ALA HB3 H 1 1.398 0.03 . . . . . . . . . . 5849 1 478 . 1 1 44 44 ALA C C 13 179.382 0.6 . . . . . . . . . . 5849 1 479 . 1 1 45 45 ALA N N 15 116.836 0.4 . . . . . . . . . . 5849 1 480 . 1 1 45 45 ALA H H 1 8.788 0.03 . . . . . . . . . . 5849 1 481 . 1 1 45 45 ALA CA C 13 54.812 0.6 . . . . . . . . . . 5849 1 482 . 1 1 45 45 ALA HA H 1 4.069 0.03 . . . . . . . . . . 5849 1 483 . 1 1 45 45 ALA CB C 13 18.629 0.6 . . . . . . . . . . 5849 1 484 . 1 1 45 45 ALA HB1 H 1 1.362 0.03 . . . . . . . . . . 5849 1 485 . 1 1 45 45 ALA HB2 H 1 1.362 0.03 . . . . . . . . . . 5849 1 486 . 1 1 45 45 ALA HB3 H 1 1.362 0.03 . . . . . . . . . . 5849 1 487 . 1 1 45 45 ALA C C 13 170.202 0.6 . . . . . . . . . . 5849 1 488 . 1 1 46 46 LYS N N 15 117.715 0.4 . . . . . . . . . . 5849 1 489 . 1 1 46 46 LYS H H 1 7.072 0.03 . . . . . . . . . . 5849 1 490 . 1 1 46 46 LYS CA C 13 57.932 0.6 . . . . . . . . . . 5849 1 491 . 1 1 46 46 LYS HA H 1 4.069 0.03 . . . . . . . . . . 5849 1 492 . 1 1 46 46 LYS CB C 13 32.241 0.6 . . . . . . . . . . 5849 1 493 . 1 1 46 46 LYS HB2 H 1 1.824 0.03 . . . . . . . . . . 5849 1 494 . 1 1 46 46 LYS HB3 H 1 1.896 0.03 . . . . . . . . . . 5849 1 495 . 1 1 46 46 LYS CG C 13 25.227 0.6 . . . . . . . . . . 5849 1 496 . 1 1 46 46 LYS HG2 H 1 1.505 0.03 . . . . . . . . . . 5849 1 497 . 1 1 46 46 LYS HG3 H 1 1.412 0.03 . . . . . . . . . . 5849 1 498 . 1 1 46 46 LYS CD C 13 28.933 0.6 . . . . . . . . . . 5849 1 499 . 1 1 46 46 LYS HD2 H 1 1.637 0.03 . . . . . . . . . . 5849 1 500 . 1 1 46 46 LYS HD3 H 1 1.670 0.03 . . . . . . . . . . 5849 1 501 . 1 1 46 46 LYS CE C 13 41.976 0.6 . . . . . . . . . . 5849 1 502 . 1 1 46 46 LYS HE2 H 1 2.918 0.03 . . . . . . . . . . 5849 1 503 . 1 1 46 46 LYS C C 13 177.527 0.6 . . . . . . . . . . 5849 1 504 . 1 1 47 47 ALA N N 15 121.931 0.4 . . . . . . . . . . 5849 1 505 . 1 1 47 47 ALA H H 1 7.939 0.03 . . . . . . . . . . 5849 1 506 . 1 1 47 47 ALA CA C 13 55.543 0.6 . . . . . . . . . . 5849 1 507 . 1 1 47 47 ALA HA H 1 3.710 0.03 . . . . . . . . . . 5849 1 508 . 1 1 47 47 ALA CB C 13 16.976 0.6 . . . . . . . . . . 5849 1 509 . 1 1 47 47 ALA HB1 H 1 1.317 0.03 . . . . . . . . . . 5849 1 510 . 1 1 47 47 ALA HB2 H 1 1.317 0.03 . . . . . . . . . . 5849 1 511 . 1 1 47 47 ALA HB3 H 1 1.317 0.03 . . . . . . . . . . 5849 1 512 . 1 1 47 47 ALA C C 13 178.032 0.6 . . . . . . . . . . 5849 1 513 . 1 1 48 48 GLU N N 15 116.319 0.4 . . . . . . . . . . 5849 1 514 . 1 1 48 48 GLU H H 1 7.865 0.03 . . . . . . . . . . 5849 1 515 . 1 1 48 48 GLU CA C 13 59.484 0.6 . . . . . . . . . . 5849 1 516 . 1 1 48 48 GLU HA H 1 3.038 0.03 . . . . . . . . . . 5849 1 517 . 1 1 48 48 GLU CB C 13 28.184 0.6 . . . . . . . . . . 5849 1 518 . 1 1 48 48 GLU HB2 H 1 0.530 0.03 . . . . . . . . . . 5849 1 519 . 1 1 48 48 GLU HB3 H 1 1.498 0.03 . . . . . . . . . . 5849 1 520 . 1 1 48 48 GLU CG C 13 34.805 0.6 . . . . . . . . . . 5849 1 521 . 1 1 48 48 GLU HG2 H 1 1.504 0.03 . . . . . . . . . . 5849 1 522 . 1 1 48 48 GLU HG3 H 1 1.357 0.03 . . . . . . . . . . 5849 1 523 . 1 1 48 48 GLU C C 13 177.596 0.6 . . . . . . . . . . 5849 1 524 . 1 1 49 49 LYS N N 15 119.078 0.4 . . . . . . . . . . 5849 1 525 . 1 1 49 49 LYS H H 1 7.177 0.03 . . . . . . . . . . 5849 1 526 . 1 1 49 49 LYS CA C 13 59.159 0.6 . . . . . . . . . . 5849 1 527 . 1 1 49 49 LYS HA H 1 3.860 0.03 . . . . . . . . . . 5849 1 528 . 1 1 49 49 LYS CB C 13 32.247 0.6 . . . . . . . . . . 5849 1 529 . 1 1 49 49 LYS HB2 H 1 1.859 0.03 . . . . . . . . . . 5849 1 530 . 1 1 49 49 LYS CG C 13 24.739 0.6 . . . . . . . . . . 5849 1 531 . 1 1 49 49 LYS HG2 H 1 1.403 0.03 . . . . . . . . . . 5849 1 532 . 1 1 49 49 LYS HG3 H 1 1.488 0.03 . . . . . . . . . . 5849 1 533 . 1 1 49 49 LYS CD C 13 28.785 0.6 . . . . . . . . . . 5849 1 534 . 1 1 49 49 LYS HD2 H 1 1.623 0.03 . . . . . . . . . . 5849 1 535 . 1 1 49 49 LYS CE C 13 41.980 0.6 . . . . . . . . . . 5849 1 536 . 1 1 49 49 LYS HE2 H 1 2.924 0.03 . . . . . . . . . . 5849 1 537 . 1 1 49 49 LYS C C 13 179.379 0.6 . . . . . . . . . . 5849 1 538 . 1 1 50 50 ILE N N 15 119.303 0.4 . . . . . . . . . . 5849 1 539 . 1 1 50 50 ILE H H 1 8.202 0.03 . . . . . . . . . . 5849 1 540 . 1 1 50 50 ILE CA C 13 64.783 0.6 . . . . . . . . . . 5849 1 541 . 1 1 50 50 ILE HA H 1 3.738 0.03 . . . . . . . . . . 5849 1 542 . 1 1 50 50 ILE CB C 13 37.597 0.6 . . . . . . . . . . 5849 1 543 . 1 1 50 50 ILE HB H 1 1.603 0.03 . . . . . . . . . . 5849 1 544 . 1 1 50 50 ILE CG1 C 13 28.833 0.6 . . . . . . . . . . 5849 1 545 . 1 1 50 50 ILE HG12 H 1 1.733 0.03 . . . . . . . . . . 5849 1 546 . 1 1 50 50 ILE HG13 H 1 1.034 0.03 . . . . . . . . . . 5849 1 547 . 1 1 50 50 ILE CG2 C 13 17.199 0.6 . . . . . . . . . . 5849 1 548 . 1 1 50 50 ILE HG21 H 1 0.843 0.03 . . . . . . . . . . 5849 1 549 . 1 1 50 50 ILE HG22 H 1 0.843 0.03 . . . . . . . . . . 5849 1 550 . 1 1 50 50 ILE HG23 H 1 0.843 0.03 . . . . . . . . . . 5849 1 551 . 1 1 50 50 ILE CD1 C 13 13.863 0.6 . . . . . . . . . . 5849 1 552 . 1 1 50 50 ILE HD11 H 1 0.751 0.03 . . . . . . . . . . 5849 1 553 . 1 1 50 50 ILE HD12 H 1 0.751 0.03 . . . . . . . . . . 5849 1 554 . 1 1 50 50 ILE HD13 H 1 0.751 0.03 . . . . . . . . . . 5849 1 555 . 1 1 50 50 ILE C C 13 177.925 0.6 . . . . . . . . . . 5849 1 556 . 1 1 51 51 ALA N N 15 121.530 0.4 . . . . . . . . . . 5849 1 557 . 1 1 51 51 ALA H H 1 8.347 0.03 . . . . . . . . . . 5849 1 558 . 1 1 51 51 ALA CA C 13 55.600 0.6 . . . . . . . . . . 5849 1 559 . 1 1 51 51 ALA HA H 1 3.916 0.03 . . . . . . . . . . 5849 1 560 . 1 1 51 51 ALA CB C 13 17.363 0.6 . . . . . . . . . . 5849 1 561 . 1 1 51 51 ALA HB1 H 1 1.331 0.03 . . . . . . . . . . 5849 1 562 . 1 1 51 51 ALA HB2 H 1 1.331 0.03 . . . . . . . . . . 5849 1 563 . 1 1 51 51 ALA HB3 H 1 1.331 0.03 . . . . . . . . . . 5849 1 564 . 1 1 51 51 ALA C C 13 178.721 0.6 . . . . . . . . . . 5849 1 565 . 1 1 52 52 SER N N 15 110.739 0.4 . . . . . . . . . . 5849 1 566 . 1 1 52 52 SER H H 1 8.380 0.03 . . . . . . . . . . 5849 1 567 . 1 1 52 52 SER CA C 13 61.815 0.6 . . . . . . . . . . 5849 1 568 . 1 1 52 52 SER HA H 1 4.011 0.03 . . . . . . . . . . 5849 1 569 . 1 1 52 52 SER CB C 13 62.807 0.6 . . . . . . . . . . 5849 1 570 . 1 1 52 52 SER HB2 H 1 3.937 0.03 . . . . . . . . . . 5849 1 571 . 1 1 52 52 SER C C 13 177.354 0.6 . . . . . . . . . . 5849 1 572 . 1 1 53 53 GLN N N 15 122.428 0.4 . . . . . . . . . . 5849 1 573 . 1 1 53 53 GLN H H 1 8.009 0.03 . . . . . . . . . . 5849 1 574 . 1 1 53 53 GLN CA C 13 59.174 0.6 . . . . . . . . . . 5849 1 575 . 1 1 53 53 GLN HA H 1 4.031 0.03 . . . . . . . . . . 5849 1 576 . 1 1 53 53 GLN CB C 13 27.814 0.6 . . . . . . . . . . 5849 1 577 . 1 1 53 53 GLN HB2 H 1 2.172 0.03 . . . . . . . . . . 5849 1 578 . 1 1 53 53 GLN HB3 H 1 2.063 0.03 . . . . . . . . . . 5849 1 579 . 1 1 53 53 GLN CG C 13 33.209 0.6 . . . . . . . . . . 5849 1 580 . 1 1 53 53 GLN HG2 H 1 2.269 0.03 . . . . . . . . . . 5849 1 581 . 1 1 53 53 GLN HG3 H 1 2.497 0.03 . . . . . . . . . . 5849 1 582 . 1 1 53 53 GLN NE2 N 15 111.500 0.4 . . . . . . . . . . 5849 1 583 . 1 1 53 53 GLN HE21 H 1 6.758 0.03 . . . . . . . . . . 5849 1 584 . 1 1 53 53 GLN HE22 H 1 7.809 0.03 . . . . . . . . . . 5849 1 585 . 1 1 53 53 GLN C C 13 177.843 0.6 . . . . . . . . . . 5849 1 586 . 1 1 54 54 MET N N 15 117.400 0.4 . . . . . . . . . . 5849 1 587 . 1 1 54 54 MET H H 1 8.336 0.03 . . . . . . . . . . 5849 1 588 . 1 1 54 54 MET CA C 13 60.139 0.6 . . . . . . . . . . 5849 1 589 . 1 1 54 54 MET HA H 1 3.866 0.03 . . . . . . . . . . 5849 1 590 . 1 1 54 54 MET CB C 13 34.439 0.6 . . . . . . . . . . 5849 1 591 . 1 1 54 54 MET HB2 H 1 1.920 0.03 . . . . . . . . . . 5849 1 592 . 1 1 54 54 MET HB3 H 1 2.210 0.03 . . . . . . . . . . 5849 1 593 . 1 1 54 54 MET CG C 13 33.226 0.6 . . . . . . . . . . 5849 1 594 . 1 1 54 54 MET HG2 H 1 2.833 0.03 . . . . . . . . . . 5849 1 595 . 1 1 54 54 MET HG3 H 1 2.301 0.03 . . . . . . . . . . 5849 1 596 . 1 1 54 54 MET CE C 13 17.830 0.6 . . . . . . . . . . 5849 1 597 . 1 1 54 54 MET HE1 H 1 2.045 0.03 . . . . . . . . . . 5849 1 598 . 1 1 54 54 MET HE2 H 1 2.045 0.03 . . . . . . . . . . 5849 1 599 . 1 1 54 54 MET HE3 H 1 2.045 0.03 . . . . . . . . . . 5849 1 600 . 1 1 54 54 MET C C 13 178.876 0.6 . . . . . . . . . . 5849 1 601 . 1 1 55 55 ILE N N 15 119.711 0.4 . . . . . . . . . . 5849 1 602 . 1 1 55 55 ILE H H 1 8.120 0.03 . . . . . . . . . . 5849 1 603 . 1 1 55 55 ILE CA C 13 64.832 0.6 . . . . . . . . . . 5849 1 604 . 1 1 55 55 ILE HA H 1 4.317 0.03 . . . . . . . . . . 5849 1 605 . 1 1 55 55 ILE CB C 13 38.657 0.6 . . . . . . . . . . 5849 1 606 . 1 1 55 55 ILE HB H 1 1.911 0.03 . . . . . . . . . . 5849 1 607 . 1 1 55 55 ILE CG1 C 13 29.518 0.6 . . . . . . . . . . 5849 1 608 . 1 1 55 55 ILE HG12 H 1 1.751 0.03 . . . . . . . . . . 5849 1 609 . 1 1 55 55 ILE HG13 H 1 0.780 0.03 . . . . . . . . . . 5849 1 610 . 1 1 55 55 ILE CG2 C 13 17.360 0.6 . . . . . . . . . . 5849 1 611 . 1 1 55 55 ILE HG21 H 1 1.040 0.03 . . . . . . . . . . 5849 1 612 . 1 1 55 55 ILE HG22 H 1 1.040 0.03 . . . . . . . . . . 5849 1 613 . 1 1 55 55 ILE HG23 H 1 1.040 0.03 . . . . . . . . . . 5849 1 614 . 1 1 55 55 ILE CD1 C 13 12.840 0.6 . . . . . . . . . . 5849 1 615 . 1 1 55 55 ILE HD11 H 1 0.585 0.03 . . . . . . . . . . 5849 1 616 . 1 1 55 55 ILE HD12 H 1 0.585 0.03 . . . . . . . . . . 5849 1 617 . 1 1 55 55 ILE HD13 H 1 0.585 0.03 . . . . . . . . . . 5849 1 618 . 1 1 55 55 ILE C C 13 170.293 0.6 . . . . . . . . . . 5849 1 619 . 1 1 56 56 THR N N 15 119.571 0.4 . . . . . . . . . . 5849 1 620 . 1 1 56 56 THR H H 1 8.706 0.03 . . . . . . . . . . 5849 1 621 . 1 1 56 56 THR CA C 13 66.829 0.6 . . . . . . . . . . 5849 1 622 . 1 1 56 56 THR HA H 1 4.021 0.03 . . . . . . . . . . 5849 1 623 . 1 1 56 56 THR CB C 13 68.917 0.6 . . . . . . . . . . 5849 1 624 . 1 1 56 56 THR HB H 1 4.355 0.03 . . . . . . . . . . 5849 1 625 . 1 1 56 56 THR CG2 C 13 21.575 0.6 . . . . . . . . . . 5849 1 626 . 1 1 56 56 THR HG21 H 1 1.331 0.03 . . . . . . . . . . 5849 1 627 . 1 1 56 56 THR HG22 H 1 1.331 0.03 . . . . . . . . . . 5849 1 628 . 1 1 56 56 THR HG23 H 1 1.331 0.03 . . . . . . . . . . 5849 1 629 . 1 1 56 56 THR C C 13 176.568 0.6 . . . . . . . . . . 5849 1 630 . 1 1 57 57 GLU N N 15 117.394 0.4 . . . . . . . . . . 5849 1 631 . 1 1 57 57 GLU H H 1 8.211 0.03 . . . . . . . . . . 5849 1 632 . 1 1 57 57 GLU CA C 13 56.666 0.6 . . . . . . . . . . 5849 1 633 . 1 1 57 57 GLU HA H 1 4.286 0.03 . . . . . . . . . . 5849 1 634 . 1 1 57 57 GLU CB C 13 30.115 0.6 . . . . . . . . . . 5849 1 635 . 1 1 57 57 GLU HB2 H 1 2.254 0.03 . . . . . . . . . . 5849 1 636 . 1 1 57 57 GLU HB3 H 1 2.000 0.03 . . . . . . . . . . 5849 1 637 . 1 1 57 57 GLU CG C 13 36.700 0.6 . . . . . . . . . . 5849 1 638 . 1 1 57 57 GLU HG2 H 1 2.613 0.03 . . . . . . . . . . 5849 1 639 . 1 1 57 57 GLU HG3 H 1 2.330 0.03 . . . . . . . . . . 5849 1 640 . 1 1 57 57 GLU C C 13 176.851 0.6 . . . . . . . . . . 5849 1 641 . 1 1 58 58 GLY N N 15 107.751 0.4 . . . . . . . . . . 5849 1 642 . 1 1 58 58 GLY H H 1 7.926 0.03 . . . . . . . . . . 5849 1 643 . 1 1 58 58 GLY CA C 13 46.006 0.6 . . . . . . . . . . 5849 1 644 . 1 1 58 58 GLY HA2 H 1 4.048 0.03 . . . . . . . . . . 5849 1 645 . 1 1 58 58 GLY HA3 H 1 4.167 0.03 . . . . . . . . . . 5849 1 646 . 1 1 58 58 GLY C C 13 175.024 0.6 . . . . . . . . . . 5849 1 647 . 1 1 59 59 ARG N N 15 117.811 0.4 . . . . . . . . . . 5849 1 648 . 1 1 59 59 ARG H H 1 8.431 0.03 . . . . . . . . . . 5849 1 649 . 1 1 59 59 ARG CA C 13 56.999 0.6 . . . . . . . . . . 5849 1 650 . 1 1 59 59 ARG HA H 1 4.331 0.03 . . . . . . . . . . 5849 1 651 . 1 1 59 59 ARG CB C 13 31.326 0.6 . . . . . . . . . . 5849 1 652 . 1 1 59 59 ARG HB2 H 1 1.959 0.03 . . . . . . . . . . 5849 1 653 . 1 1 59 59 ARG HB3 H 1 1.660 0.03 . . . . . . . . . . 5849 1 654 . 1 1 59 59 ARG CG C 13 28.395 0.6 . . . . . . . . . . 5849 1 655 . 1 1 59 59 ARG HG2 H 1 1.684 0.03 . . . . . . . . . . 5849 1 656 . 1 1 59 59 ARG HG3 H 1 1.576 0.03 . . . . . . . . . . 5849 1 657 . 1 1 59 59 ARG CD C 13 43.379 0.6 . . . . . . . . . . 5849 1 658 . 1 1 59 59 ARG HD2 H 1 3.340 0.03 . . . . . . . . . . 5849 1 659 . 1 1 59 59 ARG HD3 H 1 3.270 0.03 . . . . . . . . . . 5849 1 660 . 1 1 59 59 ARG HE H 1 7.286 0.03 . . . . . . . . . . 5849 1 661 . 1 1 59 59 ARG C C 13 174.706 0.6 . . . . . . . . . . 5849 1 662 . 1 1 60 60 MET N N 15 116.320 0.4 . . . . . . . . . . 5849 1 663 . 1 1 60 60 MET H H 1 7.285 0.03 . . . . . . . . . . 5849 1 664 . 1 1 60 60 MET CA C 13 54.785 0.6 . . . . . . . . . . 5849 1 665 . 1 1 60 60 MET HA H 1 4.427 0.03 . . . . . . . . . . 5849 1 666 . 1 1 60 60 MET CB C 13 37.628 0.6 . . . . . . . . . . 5849 1 667 . 1 1 60 60 MET HB2 H 1 1.927 0.03 . . . . . . . . . . 5849 1 668 . 1 1 60 60 MET HB3 H 1 1.783 0.03 . . . . . . . . . . 5849 1 669 . 1 1 60 60 MET CG C 13 31.283 0.6 . . . . . . . . . . 5849 1 670 . 1 1 60 60 MET HG2 H 1 2.476 0.03 . . . . . . . . . . 5849 1 671 . 1 1 60 60 MET HG3 H 1 2.433 0.03 . . . . . . . . . . 5849 1 672 . 1 1 60 60 MET CE C 13 17.830 0.6 . . . . . . . . . . 5849 1 673 . 1 1 60 60 MET HE1 H 1 2.045 0.03 . . . . . . . . . . 5849 1 674 . 1 1 60 60 MET HE2 H 1 2.045 0.03 . . . . . . . . . . 5849 1 675 . 1 1 60 60 MET HE3 H 1 2.045 0.03 . . . . . . . . . . 5849 1 676 . 1 1 61 61 ASN N N 15 123.059 0.4 . . . . . . . . . . 5849 1 677 . 1 1 61 61 ASN H H 1 8.842 0.03 . . . . . . . . . . 5849 1 678 . 1 1 61 61 ASN CA C 13 52.635 0.6 . . . . . . . . . . 5849 1 679 . 1 1 61 61 ASN HA H 1 5.079 0.03 . . . . . . . . . . 5849 1 680 . 1 1 61 61 ASN CB C 13 39.539 0.6 . . . . . . . . . . 5849 1 681 . 1 1 61 61 ASN HB2 H 1 2.872 0.03 . . . . . . . . . . 5849 1 682 . 1 1 61 61 ASN HB3 H 1 2.776 0.03 . . . . . . . . . . 5849 1 683 . 1 1 61 61 ASN ND2 N 15 112.924 0.4 . . . . . . . . . . 5849 1 684 . 1 1 61 61 ASN HD21 H 1 7.654 0.03 . . . . . . . . . . 5849 1 685 . 1 1 61 61 ASN HD22 H 1 6.966 0.03 . . . . . . . . . . 5849 1 686 . 1 1 61 61 ASN C C 13 173.968 0.6 . . . . . . . . . . 5849 1 687 . 1 1 62 62 GLY N N 15 108.710 0.4 . . . . . . . . . . 5849 1 688 . 1 1 62 62 GLY H H 1 8.039 0.03 . . . . . . . . . . 5849 1 689 . 1 1 62 62 GLY CA C 13 45.139 0.6 . . . . . . . . . . 5849 1 690 . 1 1 62 62 GLY HA2 H 1 4.714 0.03 . . . . . . . . . . 5849 1 691 . 1 1 62 62 GLY HA3 H 1 4.045 0.03 . . . . . . . . . . 5849 1 692 . 1 1 62 62 GLY C C 13 171.443 0.6 . . . . . . . . . . 5849 1 693 . 1 1 63 63 PHE N N 15 114.574 0.4 . . . . . . . . . . 5849 1 694 . 1 1 63 63 PHE H H 1 8.607 0.03 . . . . . . . . . . 5849 1 695 . 1 1 63 63 PHE CA C 13 56.674 0.6 . . . . . . . . . . 5849 1 696 . 1 1 63 63 PHE HA H 1 4.994 0.03 . . . . . . . . . . 5849 1 697 . 1 1 63 63 PHE CB C 13 41.168 0.6 . . . . . . . . . . 5849 1 698 . 1 1 63 63 PHE HB2 H 1 3.086 0.03 . . . . . . . . . . 5849 1 699 . 1 1 63 63 PHE HB3 H 1 3.142 0.03 . . . . . . . . . . 5849 1 700 . 1 1 63 63 PHE CD1 C 13 131.942 0.6 . . . . . . . . . . 5849 1 701 . 1 1 63 63 PHE HD1 H 1 7.020 0.03 . . . . . . . . . . 5849 1 702 . 1 1 63 63 PHE CD2 C 13 131.942 0.6 . . . . . . . . . . 5849 1 703 . 1 1 63 63 PHE CE1 C 13 129.299 0.6 . . . . . . . . . . 5849 1 704 . 1 1 63 63 PHE HE1 H 1 6.915 0.03 . . . . . . . . . . 5849 1 705 . 1 1 63 63 PHE CE2 C 13 129.299 0.6 . . . . . . . . . . 5849 1 706 . 1 1 63 63 PHE CZ C 13 131.061 0.6 . . . . . . . . . . 5849 1 707 . 1 1 63 63 PHE HZ H 1 7.081 0.03 . . . . . . . . . . 5849 1 708 . 1 1 63 63 PHE C C 13 172.710 0.6 . . . . . . . . . . 5849 1 709 . 1 1 64 64 ILE N N 15 122.365 0.4 . . . . . . . . . . 5849 1 710 . 1 1 64 64 ILE H H 1 8.804 0.03 . . . . . . . . . . 5849 1 711 . 1 1 64 64 ILE CA C 13 59.853 0.6 . . . . . . . . . . 5849 1 712 . 1 1 64 64 ILE HA H 1 4.434 0.03 . . . . . . . . . . 5849 1 713 . 1 1 64 64 ILE CB C 13 39.514 0.6 . . . . . . . . . . 5849 1 714 . 1 1 64 64 ILE HB H 1 1.861 0.03 . . . . . . . . . . 5849 1 715 . 1 1 64 64 ILE CG1 C 13 28.064 0.6 . . . . . . . . . . 5849 1 716 . 1 1 64 64 ILE HG12 H 1 1.560 0.03 . . . . . . . . . . 5849 1 717 . 1 1 64 64 ILE HG13 H 1 1.087 0.03 . . . . . . . . . . 5849 1 718 . 1 1 64 64 ILE CG2 C 13 17.384 0.6 . . . . . . . . . . 5849 1 719 . 1 1 64 64 ILE HG21 H 1 0.919 0.03 . . . . . . . . . . 5849 1 720 . 1 1 64 64 ILE HG22 H 1 0.919 0.03 . . . . . . . . . . 5849 1 721 . 1 1 64 64 ILE HG23 H 1 0.919 0.03 . . . . . . . . . . 5849 1 722 . 1 1 64 64 ILE CD1 C 13 12.981 0.6 . . . . . . . . . . 5849 1 723 . 1 1 64 64 ILE HD11 H 1 0.833 0.03 . . . . . . . . . . 5849 1 724 . 1 1 64 64 ILE HD12 H 1 0.833 0.03 . . . . . . . . . . 5849 1 725 . 1 1 64 64 ILE HD13 H 1 0.833 0.03 . . . . . . . . . . 5849 1 726 . 1 1 64 64 ILE C C 13 175.015 0.6 . . . . . . . . . . 5849 1 727 . 1 1 65 65 ASP N N 15 127.048 0.4 . . . . . . . . . . 5849 1 728 . 1 1 65 65 ASP H H 1 8.935 0.03 . . . . . . . . . . 5849 1 729 . 1 1 65 65 ASP CA C 13 52.258 0.6 . . . . . . . . . . 5849 1 730 . 1 1 65 65 ASP HA H 1 4.956 0.03 . . . . . . . . . . 5849 1 731 . 1 1 65 65 ASP CB C 13 41.615 0.6 . . . . . . . . . . 5849 1 732 . 1 1 65 65 ASP HB2 H 1 3.092 0.03 . . . . . . . . . . 5849 1 733 . 1 1 65 65 ASP HB3 H 1 2.617 0.03 . . . . . . . . . . 5849 1 734 . 1 1 65 65 ASP C C 13 176.494 0.6 . . . . . . . . . . 5849 1 735 . 1 1 66 66 GLN N N 15 124.330 0.4 . . . . . . . . . . 5849 1 736 . 1 1 66 66 GLN H H 1 9.014 0.03 . . . . . . . . . . 5849 1 737 . 1 1 66 66 GLN CA C 13 57.813 0.6 . . . . . . . . . . 5849 1 738 . 1 1 66 66 GLN HA H 1 4.140 0.03 . . . . . . . . . . 5849 1 739 . 1 1 66 66 GLN CB C 13 29.076 0.6 . . . . . . . . . . 5849 1 740 . 1 1 66 66 GLN HB2 H 1 2.061 0.03 . . . . . . . . . . 5849 1 741 . 1 1 66 66 GLN HB3 H 1 2.269 0.03 . . . . . . . . . . 5849 1 742 . 1 1 66 66 GLN CG C 13 34.079 0.6 . . . . . . . . . . 5849 1 743 . 1 1 66 66 GLN HG2 H 1 2.475 0.03 . . . . . . . . . . 5849 1 744 . 1 1 66 66 GLN NE2 N 15 112.190 0.4 . . . . . . . . . . 5849 1 745 . 1 1 66 66 GLN HE21 H 1 6.929 0.03 . . . . . . . . . . 5849 1 746 . 1 1 66 66 GLN HE22 H 1 7.702 0.03 . . . . . . . . . . 5849 1 747 . 1 1 66 66 GLN C C 13 177.195 0.6 . . . . . . . . . . 5849 1 748 . 1 1 67 67 ILE N N 15 120.842 0.4 . . . . . . . . . . 5849 1 749 . 1 1 67 67 ILE H H 1 8.326 0.03 . . . . . . . . . . 5849 1 750 . 1 1 67 67 ILE CA C 13 63.445 0.6 . . . . . . . . . . 5849 1 751 . 1 1 67 67 ILE HA H 1 3.881 0.03 . . . . . . . . . . 5849 1 752 . 1 1 67 67 ILE CB C 13 36.734 0.6 . . . . . . . . . . 5849 1 753 . 1 1 67 67 ILE HB H 1 2.145 0.03 . . . . . . . . . . 5849 1 754 . 1 1 67 67 ILE CG1 C 13 28.285 0.6 . . . . . . . . . . 5849 1 755 . 1 1 67 67 ILE HG12 H 1 1.576 0.03 . . . . . . . . . . 5849 1 756 . 1 1 67 67 ILE HG13 H 1 1.292 0.03 . . . . . . . . . . 5849 1 757 . 1 1 67 67 ILE CG2 C 13 16.984 0.6 . . . . . . . . . . 5849 1 758 . 1 1 67 67 ILE HG21 H 1 0.887 0.03 . . . . . . . . . . 5849 1 759 . 1 1 67 67 ILE HG22 H 1 0.887 0.03 . . . . . . . . . . 5849 1 760 . 1 1 67 67 ILE HG23 H 1 0.887 0.03 . . . . . . . . . . 5849 1 761 . 1 1 67 67 ILE CD1 C 13 11.717 0.6 . . . . . . . . . . 5849 1 762 . 1 1 67 67 ILE HD11 H 1 0.868 0.03 . . . . . . . . . . 5849 1 763 . 1 1 67 67 ILE HD12 H 1 0.868 0.03 . . . . . . . . . . 5849 1 764 . 1 1 67 67 ILE HD13 H 1 0.868 0.03 . . . . . . . . . . 5849 1 765 . 1 1 67 67 ILE C C 13 177.666 0.6 . . . . . . . . . . 5849 1 766 . 1 1 68 68 ASP N N 15 117.387 0.4 . . . . . . . . . . 5849 1 767 . 1 1 68 68 ASP H H 1 7.613 0.03 . . . . . . . . . . 5849 1 768 . 1 1 68 68 ASP CA C 13 54.217 0.6 . . . . . . . . . . 5849 1 769 . 1 1 68 68 ASP HA H 1 4.721 0.03 . . . . . . . . . . 5849 1 770 . 1 1 68 68 ASP CB C 13 41.265 0.6 . . . . . . . . . . 5849 1 771 . 1 1 68 68 ASP HB2 H 1 2.605 0.03 . . . . . . . . . . 5849 1 772 . 1 1 68 68 ASP HB3 H 1 2.368 0.03 . . . . . . . . . . 5849 1 773 . 1 1 68 68 ASP C C 13 176.571 0.6 . . . . . . . . . . 5849 1 774 . 1 1 69 69 GLY N N 15 110.462 0.4 . . . . . . . . . . 5849 1 775 . 1 1 69 69 GLY H H 1 7.584 0.03 . . . . . . . . . . 5849 1 776 . 1 1 69 69 GLY CA C 13 47.441 0.6 . . . . . . . . . . 5849 1 777 . 1 1 69 69 GLY HA2 H 1 3.575 0.03 . . . . . . . . . . 5849 1 778 . 1 1 69 69 GLY HA3 H 1 3.510 0.03 . . . . . . . . . . 5849 1 779 . 1 1 69 69 GLY C C 13 173.661 0.6 . . . . . . . . . . 5849 1 780 . 1 1 70 70 ILE N N 15 116.974 0.4 . . . . . . . . . . 5849 1 781 . 1 1 70 70 ILE H H 1 7.347 0.03 . . . . . . . . . . 5849 1 782 . 1 1 70 70 ILE CA C 13 59.229 0.6 . . . . . . . . . . 5849 1 783 . 1 1 70 70 ILE HA H 1 4.022 0.03 . . . . . . . . . . 5849 1 784 . 1 1 70 70 ILE CB C 13 43.318 0.6 . . . . . . . . . . 5849 1 785 . 1 1 70 70 ILE HB H 1 1.272 0.03 . . . . . . . . . . 5849 1 786 . 1 1 70 70 ILE CG1 C 13 27.536 0.6 . . . . . . . . . . 5849 1 787 . 1 1 70 70 ILE HG12 H 1 1.160 0.03 . . . . . . . . . . 5849 1 788 . 1 1 70 70 ILE HG13 H 1 0.552 0.03 . . . . . . . . . . 5849 1 789 . 1 1 70 70 ILE CG2 C 13 17.050 0.6 . . . . . . . . . . 5849 1 790 . 1 1 70 70 ILE HG21 H 1 0.141 0.03 . . . . . . . . . . 5849 1 791 . 1 1 70 70 ILE HG22 H 1 0.141 0.03 . . . . . . . . . . 5849 1 792 . 1 1 70 70 ILE HG23 H 1 0.141 0.03 . . . . . . . . . . 5849 1 793 . 1 1 70 70 ILE CD1 C 13 13.260 0.6 . . . . . . . . . . 5849 1 794 . 1 1 70 70 ILE HD11 H 1 0.652 0.03 . . . . . . . . . . 5849 1 795 . 1 1 70 70 ILE HD12 H 1 0.652 0.03 . . . . . . . . . . 5849 1 796 . 1 1 70 70 ILE HD13 H 1 0.652 0.03 . . . . . . . . . . 5849 1 797 . 1 1 70 70 ILE C C 13 174.158 0.6 . . . . . . . . . . 5849 1 798 . 1 1 71 71 VAL N N 15 124.676 0.4 . . . . . . . . . . 5849 1 799 . 1 1 71 71 VAL H H 1 8.477 0.03 . . . . . . . . . . 5849 1 800 . 1 1 71 71 VAL CA C 13 60.392 0.6 . . . . . . . . . . 5849 1 801 . 1 1 71 71 VAL HA H 1 4.087 0.03 . . . . . . . . . . 5849 1 802 . 1 1 71 71 VAL CB C 13 32.663 0.6 . . . . . . . . . . 5849 1 803 . 1 1 71 71 VAL HB H 1 1.520 0.03 . . . . . . . . . . 5849 1 804 . 1 1 71 71 VAL CG1 C 13 20.410 0.6 . . . . . . . . . . 5849 1 805 . 1 1 71 71 VAL HG11 H 1 0.081 0.03 . . . . . . . . . . 5849 1 806 . 1 1 71 71 VAL HG12 H 1 0.081 0.03 . . . . . . . . . . 5849 1 807 . 1 1 71 71 VAL HG13 H 1 0.081 0.03 . . . . . . . . . . 5849 1 808 . 1 1 71 71 VAL CG2 C 13 21.329 0.6 . . . . . . . . . . 5849 1 809 . 1 1 71 71 VAL HG21 H 1 0.471 0.03 . . . . . . . . . . 5849 1 810 . 1 1 71 71 VAL HG22 H 1 0.471 0.03 . . . . . . . . . . 5849 1 811 . 1 1 71 71 VAL HG23 H 1 0.471 0.03 . . . . . . . . . . 5849 1 812 . 1 1 71 71 VAL C C 13 172.831 0.6 . . . . . . . . . . 5849 1 813 . 1 1 72 72 HIS N N 15 125.091 0.4 . . . . . . . . . . 5849 1 814 . 1 1 72 72 HIS H H 1 8.573 0.03 . . . . . . . . . . 5849 1 815 . 1 1 72 72 HIS CA C 13 53.947 0.6 . . . . . . . . . . 5849 1 816 . 1 1 72 72 HIS HA H 1 4.499 0.03 . . . . . . . . . . 5849 1 817 . 1 1 72 72 HIS CB C 13 29.965 0.6 . . . . . . . . . . 5849 1 818 . 1 1 72 72 HIS HB2 H 1 2.617 0.03 . . . . . . . . . . 5849 1 819 . 1 1 72 72 HIS HB3 H 1 2.208 0.03 . . . . . . . . . . 5849 1 820 . 1 1 72 72 HIS CD2 C 13 119.165 0.6 . . . . . . . . . . 5849 1 821 . 1 1 72 72 HIS HD2 H 1 6.410 0.03 . . . . . . . . . . 5849 1 822 . 1 1 72 72 HIS CE1 C 13 136.348 0.6 . . . . . . . . . . 5849 1 823 . 1 1 72 72 HIS HE1 H 1 8.361 0.03 . . . . . . . . . . 5849 1 824 . 1 1 72 72 HIS C C 13 174.043 0.6 . . . . . . . . . . 5849 1 825 . 1 1 73 73 PHE N N 15 122.290 0.4 . . . . . . . . . . 5849 1 826 . 1 1 73 73 PHE H H 1 8.292 0.03 . . . . . . . . . . 5849 1 827 . 1 1 73 73 PHE CA C 13 56.961 0.6 . . . . . . . . . . 5849 1 828 . 1 1 73 73 PHE HA H 1 5.020 0.03 . . . . . . . . . . 5849 1 829 . 1 1 73 73 PHE CB C 13 39.780 0.6 . . . . . . . . . . 5849 1 830 . 1 1 73 73 PHE HB2 H 1 3.475 0.03 . . . . . . . . . . 5849 1 831 . 1 1 73 73 PHE HB3 H 1 3.050 0.03 . . . . . . . . . . 5849 1 832 . 1 1 73 73 PHE CD1 C 13 131.942 0.6 . . . . . . . . . . 5849 1 833 . 1 1 73 73 PHE HD1 H 1 7.243 0.03 . . . . . . . . . . 5849 1 834 . 1 1 73 73 PHE CD2 C 13 131.942 0.6 . . . . . . . . . . 5849 1 835 . 1 1 73 73 PHE CE1 C 13 130.180 0.6 . . . . . . . . . . 5849 1 836 . 1 1 73 73 PHE HE1 H 1 6.915 0.03 . . . . . . . . . . 5849 1 837 . 1 1 73 73 PHE CE2 C 13 130.180 0.6 . . . . . . . . . . 5849 1 838 . 1 1 73 73 PHE CZ C 13 127.536 0.6 . . . . . . . . . . 5849 1 839 . 1 1 73 73 PHE HZ H 1 6.694 0.03 . . . . . . . . . . 5849 1 840 . 1 1 73 73 PHE C C 13 175.812 0.6 . . . . . . . . . . 5849 1 841 . 1 1 74 74 GLU N N 15 120.958 0.4 . . . . . . . . . . 5849 1 842 . 1 1 74 74 GLU H H 1 8.321 0.03 . . . . . . . . . . 5849 1 843 . 1 1 74 74 GLU CA C 13 55.781 0.6 . . . . . . . . . . 5849 1 844 . 1 1 74 74 GLU HA H 1 4.558 0.03 . . . . . . . . . . 5849 1 845 . 1 1 74 74 GLU CB C 13 31.393 0.6 . . . . . . . . . . 5849 1 846 . 1 1 74 74 GLU HB2 H 1 2.115 0.03 . . . . . . . . . . 5849 1 847 . 1 1 74 74 GLU HB3 H 1 1.938 0.03 . . . . . . . . . . 5849 1 848 . 1 1 74 74 GLU CG C 13 36.328 0.6 . . . . . . . . . . 5849 1 849 . 1 1 74 74 GLU HG2 H 1 2.314 0.03 . . . . . . . . . . 5849 1 850 . 1 1 74 74 GLU C C 13 175.842 0.6 . . . . . . . . . . 5849 1 851 . 1 1 75 75 THR N N 15 116.556 0.4 . . . . . . . . . . 5849 1 852 . 1 1 75 75 THR H H 1 8.387 0.03 . . . . . . . . . . 5849 1 853 . 1 1 75 75 THR CA C 13 61.872 0.6 . . . . . . . . . . 5849 1 854 . 1 1 75 75 THR HA H 1 4.375 0.03 . . . . . . . . . . 5849 1 855 . 1 1 75 75 THR CB C 13 69.882 0.6 . . . . . . . . . . 5849 1 856 . 1 1 75 75 THR HB H 1 4.224 0.03 . . . . . . . . . . 5849 1 857 . 1 1 75 75 THR CG2 C 13 21.594 0.6 . . . . . . . . . . 5849 1 858 . 1 1 75 75 THR HG21 H 1 1.227 0.03 . . . . . . . . . . 5849 1 859 . 1 1 75 75 THR HG22 H 1 1.227 0.03 . . . . . . . . . . 5849 1 860 . 1 1 75 75 THR HG23 H 1 1.227 0.03 . . . . . . . . . . 5849 1 861 . 1 1 75 75 THR C C 13 174.564 0.6 . . . . . . . . . . 5849 1 862 . 1 1 76 76 ARG N N 15 124.158 0.4 . . . . . . . . . . 5849 1 863 . 1 1 76 76 ARG H H 1 8.533 0.03 . . . . . . . . . . 5849 1 864 . 1 1 76 76 ARG CA C 13 56.016 0.6 . . . . . . . . . . 5849 1 865 . 1 1 76 76 ARG HA H 1 4.327 0.03 . . . . . . . . . . 5849 1 866 . 1 1 76 76 ARG CB C 13 30.902 0.6 . . . . . . . . . . 5849 1 867 . 1 1 76 76 ARG HB2 H 1 1.681 0.03 . . . . . . . . . . 5849 1 868 . 1 1 76 76 ARG HB3 H 1 1.796 0.03 . . . . . . . . . . 5849 1 869 . 1 1 76 76 ARG CG C 13 27.080 0.6 . . . . . . . . . . 5849 1 870 . 1 1 76 76 ARG HG2 H 1 1.542 0.03 . . . . . . . . . . 5849 1 871 . 1 1 76 76 ARG CD C 13 43.367 0.6 . . . . . . . . . . 5849 1 872 . 1 1 76 76 ARG HD2 H 1 3.081 0.03 . . . . . . . . . . 5849 1 873 . 1 1 76 76 ARG C C 13 176.215 0.6 . . . . . . . . . . 5849 1 874 . 1 1 77 77 GLU N N 15 122.592 0.4 . . . . . . . . . . 5849 1 875 . 1 1 77 77 GLU H H 1 8.513 0.03 . . . . . . . . . . 5849 1 876 . 1 1 77 77 GLU CA C 13 56.466 0.6 . . . . . . . . . . 5849 1 877 . 1 1 77 77 GLU HA H 1 4.232 0.03 . . . . . . . . . . 5849 1 878 . 1 1 77 77 GLU CB C 13 30.244 0.6 . . . . . . . . . . 5849 1 879 . 1 1 77 77 GLU HB2 H 1 2.020 0.03 . . . . . . . . . . 5849 1 880 . 1 1 77 77 GLU HB3 H 1 1.908 0.03 . . . . . . . . . . 5849 1 881 . 1 1 77 77 GLU CG C 13 36.286 0.6 . . . . . . . . . . 5849 1 882 . 1 1 77 77 GLU HG2 H 1 2.254 0.03 . . . . . . . . . . 5849 1 883 . 1 1 77 77 GLU C C 13 176.200 0.6 . . . . . . . . . . 5849 1 884 . 1 1 78 78 ALA N N 15 125.583 0.4 . . . . . . . . . . 5849 1 885 . 1 1 78 78 ALA H H 1 8.378 0.03 . . . . . . . . . . 5849 1 886 . 1 1 78 78 ALA CA C 13 52.468 0.6 . . . . . . . . . . 5849 1 887 . 1 1 78 78 ALA HA H 1 4.325 0.03 . . . . . . . . . . 5849 1 888 . 1 1 78 78 ALA CB C 13 19.129 0.6 . . . . . . . . . . 5849 1 889 . 1 1 78 78 ALA HB1 H 1 1.393 0.03 . . . . . . . . . . 5849 1 890 . 1 1 78 78 ALA HB2 H 1 1.393 0.03 . . . . . . . . . . 5849 1 891 . 1 1 78 78 ALA HB3 H 1 1.393 0.03 . . . . . . . . . . 5849 1 892 . 1 1 78 78 ALA C C 13 177.669 0.6 . . . . . . . . . . 5849 1 893 . 1 1 79 79 SER N N 15 115.237 0.4 . . . . . . . . . . 5849 1 894 . 1 1 79 79 SER H H 1 8.276 0.03 . . . . . . . . . . 5849 1 895 . 1 1 79 79 SER CA C 13 58.164 0.6 . . . . . . . . . . 5849 1 896 . 1 1 79 79 SER HA H 1 4.476 0.03 . . . . . . . . . . 5849 1 897 . 1 1 79 79 SER CB C 13 64.043 0.6 . . . . . . . . . . 5849 1 898 . 1 1 79 79 SER HB2 H 1 3.871 0.03 . . . . . . . . . . 5849 1 899 . 1 1 79 79 SER C C 13 174.612 0.6 . . . . . . . . . . 5849 1 900 . 1 1 80 80 GLY N N 15 110.588 0.4 . . . . . . . . . . 5849 1 901 . 1 1 80 80 GLY H H 1 8.200 0.03 . . . . . . . . . . 5849 1 902 . 1 1 80 80 GLY CA C 13 44.599 0.6 . . . . . . . . . . 5849 1 903 . 1 1 80 80 GLY HA2 H 1 4.079 0.03 . . . . . . . . . . 5849 1 904 . 1 1 80 80 GLY HA3 H 1 4.156 0.03 . . . . . . . . . . 5849 1 905 . 1 1 81 81 PRO CA C 13 63.133 0.6 . . . . . . . . . . 5849 1 906 . 1 1 81 81 PRO HA H 1 4.478 0.03 . . . . . . . . . . 5849 1 907 . 1 1 81 81 PRO CB C 13 32.321 0.6 . . . . . . . . . . 5849 1 908 . 1 1 81 81 PRO HB2 H 1 2.291 0.03 . . . . . . . . . . 5849 1 909 . 1 1 81 81 PRO HB3 H 1 1.970 0.03 . . . . . . . . . . 5849 1 910 . 1 1 81 81 PRO CG C 13 26.976 0.6 . . . . . . . . . . 5849 1 911 . 1 1 81 81 PRO HG2 H 1 2.016 0.03 . . . . . . . . . . 5849 1 912 . 1 1 81 81 PRO CD C 13 49.910 0.6 . . . . . . . . . . 5849 1 913 . 1 1 81 81 PRO HD2 H 1 3.621 0.03 . . . . . . . . . . 5849 1 914 . 1 1 81 81 PRO C C 13 177.410 0.6 . . . . . . . . . . 5849 1 915 . 1 1 82 82 SER N N 15 116.445 0.4 . . . . . . . . . . 5849 1 916 . 1 1 82 82 SER H H 1 8.520 0.03 . . . . . . . . . . 5849 1 917 . 1 1 82 82 SER CA C 13 58.247 0.6 . . . . . . . . . . 5849 1 918 . 1 1 82 82 SER HA H 1 4.551 0.03 . . . . . . . . . . 5849 1 919 . 1 1 82 82 SER CB C 13 64.030 0.6 . . . . . . . . . . 5849 1 920 . 1 1 82 82 SER HB2 H 1 3.904 0.03 . . . . . . . . . . 5849 1 921 . 1 1 82 82 SER C C 13 174.801 0.6 . . . . . . . . . . 5849 1 922 . 1 1 83 83 SER N N 15 118.092 0.4 . . . . . . . . . . 5849 1 923 . 1 1 83 83 SER H H 1 8.564 0.03 . . . . . . . . . . 5849 1 924 . 1 1 83 83 SER CA C 13 58.327 0.6 . . . . . . . . . . 5849 1 925 . 1 1 83 83 SER HA H 1 4.492 0.03 . . . . . . . . . . 5849 1 926 . 1 1 83 83 SER CB C 13 64.060 0.6 . . . . . . . . . . 5849 1 927 . 1 1 83 83 SER HB2 H 1 3.880 0.03 . . . . . . . . . . 5849 1 928 . 1 1 83 83 SER C C 13 173.939 0.6 . . . . . . . . . . 5849 1 929 . 1 1 84 84 GLY N N 15 116.848 0.4 . . . . . . . . . . 5849 1 930 . 1 1 84 84 GLY H H 1 8.035 0.03 . . . . . . . . . . 5849 1 931 . 1 1 84 84 GLY CA C 13 46.128 0.6 . . . . . . . . . . 5849 1 stop_ save_