data_16160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16160 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for Myosin Phosphatase Trageting Subunit 1 (residues 1-98) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-04 _Entry.Accession_date 2009-02-04 _Entry.Last_release_date 2012-08-07 _Entry.Original_release_date 2012-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anderson Pinheiro . . . 16160 2 Wolfgang Peti . . . 16160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 380 16160 '15N chemical shifts' 92 16160 '1H chemical shifts' 351 16160 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 . . 2012-08-07 2009-02-04 original author . 16160 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16160 _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 'Understanding the assembly of the myosin phosphatase holoenzyme' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _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 Anderson Pinheiro . . . 16160 1 2 Wolfgang Peti . . . 16160 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'intrinsically unfolded proteins' 16160 1 MYPT1 16160 1 NMR 16160 1 PP1 16160 1 targeting 16160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16160 _Assembly.ID 1 _Assembly.Name 'MYPT1 1-98 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'MYPT1 1-98 monomer' 1 $MYPT1_1-98 A . yes native no no . . . 16160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MYPT1_1-98 _Entity.Sf_category entity _Entity.Sf_framecode MYPT1_1-98 _Entity.Entry_ID 16160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MYPT1_1-98 _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 ; GHMKMADAKQKRNEQLKRWI GSETDLEPPVVKRKKTKVKF DDGAVFLAACSSGDTEEVLR LLERGADINYANVDGLTALH QASIDDNVDMVKFLVENGAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first 2 residues (Gly1 and His2) are part of the TEV protease cleavage site used during production of the protein.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Myosin Phosphatase Targeting Subunit 1' _Entity.Mutation C81S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11073.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; MYPT1 is a 110 kDa protein. In this study, we used a shorter construct comprising the first 98 residues of the protein. This construct, refered as MYPT1 1-98, is part of the PP1-binding domain of MYPT1. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1S70 . "Complex Between Protein Ser/thr Phosphatase-1 (delta) And The Myosin Phosphatase Targeting Subunit 1 (mypt1)" . . . . . 98.00 299 98.98 98.98 1.09e-60 . . . . 16160 1 2 no DBJ BAA07201 . "133kDa myosin-binding subunit of smooth muscle myosin phosphatase (M133) [Gallus gallus]" . . . . . 98.00 1004 98.98 98.98 2.62e-59 . . . . 16160 1 3 no DBJ BAA07202 . "130 kDa myosin-binding subunit of smooth muscle myosin phophatase (M130) [Gallus gallus]" . . . . . 98.00 963 98.98 98.98 2.40e-59 . . . . 16160 1 4 no EMBL CAG32302 . "hypothetical protein RCJMB04_22k13, partial [Gallus gallus]" . . . . . 98.00 172 98.98 98.98 2.49e-62 . . . . 16160 1 5 no GB KQK73925 . "hypothetical protein AAES_00677 [Amazona aestiva]" . . . . . 80.00 185 98.75 100.00 4.05e-49 . . . . 16160 1 6 no GB KQL94224 . "protein phosphatase 1, regulatory subunit 12A [Alligator mississippiensis]" . . . . . 98.00 1036 98.98 98.98 3.91e-59 . . . . 16160 1 7 no REF NP_990454 . "protein phosphatase 1 regulatory subunit 12A [Gallus gallus]" . . . . . 98.00 1004 98.98 98.98 2.62e-59 . . . . 16160 1 8 no REF XP_002194705 . "PREDICTED: protein phosphatase 1 regulatory subunit 12A isoform X1 [Taeniopygia guttata]" . . . . . 98.00 1033 98.98 98.98 4.37e-59 . . . . 16160 1 9 no REF XP_005039540 . "PREDICTED: protein phosphatase 1 regulatory subunit 12A isoform X1 [Ficedula albicollis]" . . . . . 98.00 1033 98.98 98.98 4.11e-59 . . . . 16160 1 10 no REF XP_005039541 . "PREDICTED: protein phosphatase 1 regulatory subunit 12A isoform X2 [Ficedula albicollis]" . . . . . 98.00 1008 98.98 98.98 3.23e-59 . . . . 16160 1 11 no REF XP_005039542 . "PREDICTED: protein phosphatase 1 regulatory subunit 12A isoform X3 [Ficedula albicollis]" . . . . . 98.00 1002 98.98 98.98 2.82e-59 . . . . 16160 1 12 no SP Q90623 . "RecName: Full=Protein phosphatase 1 regulatory subunit 12A; AltName: Full=130 kDa myosin-binding subunit of smooth muscle myosi" . . . . . 98.00 1004 98.98 98.98 2.62e-59 . . . . 16160 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Regulatory (targeting) subunit of protein phosphatase 1 in the myosin phosphatase holoenzyme.' 16160 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 . 16160 1 2 . HIS . 16160 1 3 . MET . 16160 1 4 . LYS . 16160 1 5 . MET . 16160 1 6 . ALA . 16160 1 7 . ASP . 16160 1 8 . ALA . 16160 1 9 . LYS . 16160 1 10 . GLN . 16160 1 11 . LYS . 16160 1 12 . ARG . 16160 1 13 . ASN . 16160 1 14 . GLU . 16160 1 15 . GLN . 16160 1 16 . LEU . 16160 1 17 . LYS . 16160 1 18 . ARG . 16160 1 19 . TRP . 16160 1 20 . ILE . 16160 1 21 . GLY . 16160 1 22 . SER . 16160 1 23 . GLU . 16160 1 24 . THR . 16160 1 25 . ASP . 16160 1 26 . LEU . 16160 1 27 . GLU . 16160 1 28 . PRO . 16160 1 29 . PRO . 16160 1 30 . VAL . 16160 1 31 . VAL . 16160 1 32 . LYS . 16160 1 33 . ARG . 16160 1 34 . LYS . 16160 1 35 . LYS . 16160 1 36 . THR . 16160 1 37 . LYS . 16160 1 38 . VAL . 16160 1 39 . LYS . 16160 1 40 . PHE . 16160 1 41 . ASP . 16160 1 42 . ASP . 16160 1 43 . GLY . 16160 1 44 . ALA . 16160 1 45 . VAL . 16160 1 46 . PHE . 16160 1 47 . LEU . 16160 1 48 . ALA . 16160 1 49 . ALA . 16160 1 50 . CYS . 16160 1 51 . SER . 16160 1 52 . SER . 16160 1 53 . GLY . 16160 1 54 . ASP . 16160 1 55 . THR . 16160 1 56 . GLU . 16160 1 57 . GLU . 16160 1 58 . VAL . 16160 1 59 . LEU . 16160 1 60 . ARG . 16160 1 61 . LEU . 16160 1 62 . LEU . 16160 1 63 . GLU . 16160 1 64 . ARG . 16160 1 65 . GLY . 16160 1 66 . ALA . 16160 1 67 . ASP . 16160 1 68 . ILE . 16160 1 69 . ASN . 16160 1 70 . TYR . 16160 1 71 . ALA . 16160 1 72 . ASN . 16160 1 73 . VAL . 16160 1 74 . ASP . 16160 1 75 . GLY . 16160 1 76 . LEU . 16160 1 77 . THR . 16160 1 78 . ALA . 16160 1 79 . LEU . 16160 1 80 . HIS . 16160 1 81 . GLN . 16160 1 82 . ALA . 16160 1 83 . SER . 16160 1 84 . ILE . 16160 1 85 . ASP . 16160 1 86 . ASP . 16160 1 87 . ASN . 16160 1 88 . VAL . 16160 1 89 . ASP . 16160 1 90 . MET . 16160 1 91 . VAL . 16160 1 92 . LYS . 16160 1 93 . PHE . 16160 1 94 . LEU . 16160 1 95 . VAL . 16160 1 96 . GLU . 16160 1 97 . ASN . 16160 1 98 . GLY . 16160 1 99 . ALA . 16160 1 100 . ASN . 16160 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 16160 1 . HIS 2 2 16160 1 . MET 3 3 16160 1 . LYS 4 4 16160 1 . MET 5 5 16160 1 . ALA 6 6 16160 1 . ASP 7 7 16160 1 . ALA 8 8 16160 1 . LYS 9 9 16160 1 . GLN 10 10 16160 1 . LYS 11 11 16160 1 . ARG 12 12 16160 1 . ASN 13 13 16160 1 . GLU 14 14 16160 1 . GLN 15 15 16160 1 . LEU 16 16 16160 1 . LYS 17 17 16160 1 . ARG 18 18 16160 1 . TRP 19 19 16160 1 . ILE 20 20 16160 1 . GLY 21 21 16160 1 . SER 22 22 16160 1 . GLU 23 23 16160 1 . THR 24 24 16160 1 . ASP 25 25 16160 1 . LEU 26 26 16160 1 . GLU 27 27 16160 1 . PRO 28 28 16160 1 . PRO 29 29 16160 1 . VAL 30 30 16160 1 . VAL 31 31 16160 1 . LYS 32 32 16160 1 . ARG 33 33 16160 1 . LYS 34 34 16160 1 . LYS 35 35 16160 1 . THR 36 36 16160 1 . LYS 37 37 16160 1 . VAL 38 38 16160 1 . LYS 39 39 16160 1 . PHE 40 40 16160 1 . ASP 41 41 16160 1 . ASP 42 42 16160 1 . GLY 43 43 16160 1 . ALA 44 44 16160 1 . VAL 45 45 16160 1 . PHE 46 46 16160 1 . LEU 47 47 16160 1 . ALA 48 48 16160 1 . ALA 49 49 16160 1 . CYS 50 50 16160 1 . SER 51 51 16160 1 . SER 52 52 16160 1 . GLY 53 53 16160 1 . ASP 54 54 16160 1 . THR 55 55 16160 1 . GLU 56 56 16160 1 . GLU 57 57 16160 1 . VAL 58 58 16160 1 . LEU 59 59 16160 1 . ARG 60 60 16160 1 . LEU 61 61 16160 1 . LEU 62 62 16160 1 . GLU 63 63 16160 1 . ARG 64 64 16160 1 . GLY 65 65 16160 1 . ALA 66 66 16160 1 . ASP 67 67 16160 1 . ILE 68 68 16160 1 . ASN 69 69 16160 1 . TYR 70 70 16160 1 . ALA 71 71 16160 1 . ASN 72 72 16160 1 . VAL 73 73 16160 1 . ASP 74 74 16160 1 . GLY 75 75 16160 1 . LEU 76 76 16160 1 . THR 77 77 16160 1 . ALA 78 78 16160 1 . LEU 79 79 16160 1 . HIS 80 80 16160 1 . GLN 81 81 16160 1 . ALA 82 82 16160 1 . SER 83 83 16160 1 . ILE 84 84 16160 1 . ASP 85 85 16160 1 . ASP 86 86 16160 1 . ASN 87 87 16160 1 . VAL 88 88 16160 1 . ASP 89 89 16160 1 . MET 90 90 16160 1 . VAL 91 91 16160 1 . LYS 92 92 16160 1 . PHE 93 93 16160 1 . LEU 94 94 16160 1 . VAL 95 95 16160 1 . GLU 96 96 16160 1 . ASN 97 97 16160 1 . GLY 98 98 16160 1 . ALA 99 99 16160 1 . ASN 100 100 16160 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 16160 _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 $MYPT1_1-98 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . MYPT1 . . . . 16160 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 16160 _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 $MYPT1_1-98 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)-RIL' . . . . . . . . . . . . . . . RP1B . . . 'MYPT1 was expressed as a histag fusion protein with a cleavage site for TEV protease.' . . 16160 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16160 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MYPT1 '[U-100% 15N]' . . 1 $MYPT1_1-98 . . 1.2 . . mM 0.2 . . . 16160 1 2 NACL 'natural abundance' . . . . . . 50 . . mM . . . . 16160 1 3 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16160 1 4 PMSF 'natural abundance' . . . . . . 0.25 . . mM . . . . 16160 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 16160 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16160 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MYPT1 '[U-100% 13C; U-100% 15N]' . . 1 $MYPT1_1-98 . . 1.0 . . mM 0.2 . . . 16160 2 2 NACL 'natural abundance' . . . . . . 50 . . mM . . . . 16160 2 3 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16160 2 4 PMSF 'natural abundance' . . . . . . 0.25 . . mM . . . . 16160 2 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 16160 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16160 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 16160 1 pH 6.8 . pH 16160 1 pressure 1.0 . atm 16160 1 temperature 283 . K 16160 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16160 _Software.ID 1 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' ; Prof. Kurt Wuthrich Institute of Molecular Biology and Biophysics ETH Honggerberg CH-8093 Zurich ; http://www.nmr.ch/ 16160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16160 1 'peak picking' 16160 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16160 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' ; Bruker BioSpin GmbH Silberstreifen 4 76287 Rheinstetten Germany ; http://www.bruker-biospin.com/topspin.html 16160 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16160 2 processing 16160 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16160 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' ; Prof. Kurt Wuthrich Institute of Molecular Biology and Biophysics ETH Honggerberg CH-8093 Zurich ; . 16160 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 16160 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16160 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 16160 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 16160 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 6 '3D HNCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 8 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16160 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16160 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 16160 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16160 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 16160 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16160 1 2 '3D HNCA' . . . 16160 1 3 '3D HNCACB' . . . 16160 1 4 '3D CBCA(CO)NH' . . . 16160 1 5 '3D HNCO' . . . 16160 1 6 '3D HNCACO' . . . 16160 1 7 '3D HBHA(CO)NH' . . . 16160 1 8 '3D C(CO)NH' . . . 16160 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 16160 1 3 $CYANA . . 16160 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 3 3 MET H H 1 8.508 0.05 . 1 . . . . 3 M H . 16160 1 2 . 1 1 3 3 MET HA H 1 4.337 0.05 . 1 . . . . 3 M HA . 16160 1 3 . 1 1 3 3 MET HB2 H 1 1.674 0.05 . 2 . . . . 3 M QB . 16160 1 4 . 1 1 3 3 MET HB3 H 1 1.674 0.05 . 2 . . . . 3 M QB . 16160 1 5 . 1 1 3 3 MET C C 13 175.968 0.6 . 1 . . . . 3 M C . 16160 1 6 . 1 1 3 3 MET CA C 13 55.422 0.6 . 1 . . . . 3 M CA . 16160 1 7 . 1 1 3 3 MET CB C 13 32.872 0.6 . 1 . . . . 3 M CB . 16160 1 8 . 1 1 3 3 MET CG C 13 31.571 0.6 . 1 . . . . 3 M CG . 16160 1 9 . 1 1 3 3 MET N N 15 122.787 0.05 . 1 . . . . 3 M N . 16160 1 10 . 1 1 4 4 LYS H H 1 8.564 0.05 . 1 . . . . 4 K H . 16160 1 11 . 1 1 4 4 LYS HA H 1 4.186 0.05 . 1 . . . . 4 K HA . 16160 1 12 . 1 1 4 4 LYS HB2 H 1 1.476 0.05 . 2 . . . . 4 K QB . 16160 1 13 . 1 1 4 4 LYS HB3 H 1 1.476 0.05 . 2 . . . . 4 K QB . 16160 1 14 . 1 1 4 4 LYS C C 13 176.750 0.6 . 1 . . . . 4 K C . 16160 1 15 . 1 1 4 4 LYS CA C 13 56.410 0.6 . 1 . . . . 4 K CA . 16160 1 16 . 1 1 4 4 LYS CB C 13 32.776 0.6 . 1 . . . . 4 K CB . 16160 1 17 . 1 1 4 4 LYS CD C 13 29.154 0.6 . 1 . . . . 4 K CD . 16160 1 18 . 1 1 4 4 LYS CE C 13 41.810 0.6 . 1 . . . . 4 K CE . 16160 1 19 . 1 1 4 4 LYS CG C 13 24.532 0.6 . 1 . . . . 4 K CG . 16160 1 20 . 1 1 4 4 LYS N N 15 124.075 0.05 . 1 . . . . 4 K N . 16160 1 21 . 1 1 5 5 MET H H 1 8.548 0.05 . 1 . . . . 5 M H . 16160 1 22 . 1 1 5 5 MET HA H 1 4.328 0.05 . 1 . . . . 5 M HA . 16160 1 23 . 1 1 5 5 MET HB2 H 1 1.722 0.05 . 2 . . . . 5 M QB . 16160 1 24 . 1 1 5 5 MET HB3 H 1 1.722 0.05 . 2 . . . . 5 M QB . 16160 1 25 . 1 1 5 5 MET C C 13 176.430 0.6 . 1 . . . . 5 M C . 16160 1 26 . 1 1 5 5 MET CA C 13 55.576 0.6 . 1 . . . . 5 M CA . 16160 1 27 . 1 1 5 5 MET CB C 13 32.872 0.6 . 1 . . . . 5 M CB . 16160 1 28 . 1 1 5 5 MET CG C 13 31.943 0.6 . 1 . . . . 5 M CG . 16160 1 29 . 1 1 5 5 MET N N 15 122.954 0.05 . 1 . . . . 5 M N . 16160 1 30 . 1 1 6 6 ALA H H 1 8.463 0.05 . 1 . . . . 6 A H . 16160 1 31 . 1 1 6 6 ALA HA H 1 4.129 0.05 . 1 . . . . 6 A HA . 16160 1 32 . 1 1 6 6 ALA HB1 H 1 1.051 0.05 . 2 . . . . 6 A QB . 16160 1 33 . 1 1 6 6 ALA HB2 H 1 1.051 0.05 . 2 . . . . 6 A QB . 16160 1 34 . 1 1 6 6 ALA HB3 H 1 1.051 0.05 . 2 . . . . 6 A QB . 16160 1 35 . 1 1 6 6 ALA C C 13 177.825 0.6 . 1 . . . . 6 A C . 16160 1 36 . 1 1 6 6 ALA CA C 13 52.963 0.6 . 1 . . . . 6 A CA . 16160 1 37 . 1 1 6 6 ALA CB C 13 19.045 0.6 . 1 . . . . 6 A CB . 16160 1 38 . 1 1 6 6 ALA N N 15 125.362 0.05 . 1 . . . . 6 A N . 16160 1 39 . 1 1 7 7 ASP H H 1 8.241 0.05 . 1 . . . . 7 D H . 16160 1 40 . 1 1 7 7 ASP HA H 1 4.431 0.05 . 1 . . . . 7 D HA . 16160 1 41 . 1 1 7 7 ASP HB2 H 1 2.364 0.05 . 2 . . . . 7 D QB . 16160 1 42 . 1 1 7 7 ASP HB3 H 1 2.364 0.05 . 2 . . . . 7 D QB . 16160 1 43 . 1 1 7 7 ASP C C 13 176.563 0.6 . 1 . . . . 7 D C . 16160 1 44 . 1 1 7 7 ASP CA C 13 54.434 0.6 . 1 . . . . 7 D CA . 16160 1 45 . 1 1 7 7 ASP CB C 13 41.170 0.6 . 1 . . . . 7 D CB . 16160 1 46 . 1 1 7 7 ASP N N 15 120.030 0.05 . 1 . . . . 7 D N . 16160 1 47 . 1 1 8 8 ALA H H 1 8.299 0.05 . 1 . . . . 8 A H . 16160 1 48 . 1 1 8 8 ALA HA H 1 4.120 0.05 . 1 . . . . 8 A HA . 16160 1 49 . 1 1 8 8 ALA HB1 H 1 1.089 0.05 . 2 . . . . 8 A QB . 16160 1 50 . 1 1 8 8 ALA HB2 H 1 1.089 0.05 . 2 . . . . 8 A QB . 16160 1 51 . 1 1 8 8 ALA HB3 H 1 1.089 0.05 . 2 . . . . 8 A QB . 16160 1 52 . 1 1 8 8 ALA C C 13 178.661 0.6 . 1 . . . . 8 A C . 16160 1 53 . 1 1 8 8 ALA CA C 13 53.438 0.6 . 1 . . . . 8 A CA . 16160 1 54 . 1 1 8 8 ALA CB C 13 18.814 0.6 . 1 . . . . 8 A CB . 16160 1 55 . 1 1 8 8 ALA N N 15 124.684 0.05 . 1 . . . . 8 A N . 16160 1 56 . 1 1 9 9 LYS H H 1 8.256 0.05 . 1 . . . . 9 K H . 16160 1 57 . 1 1 9 9 LYS HA H 1 4.072 0.05 . 1 . . . . 9 K HA . 16160 1 58 . 1 1 9 9 LYS HB2 H 1 1.514 0.05 . 2 . . . . 9 K QB . 16160 1 59 . 1 1 9 9 LYS HB3 H 1 1.514 0.05 . 2 . . . . 9 K QB . 16160 1 60 . 1 1 9 9 LYS C C 13 177.292 0.6 . 1 . . . . 9 K C . 16160 1 61 . 1 1 9 9 LYS CA C 13 57.223 0.6 . 1 . . . . 9 K CA . 16160 1 62 . 1 1 9 9 LYS CB C 13 32.500 0.6 . 1 . . . . 9 K CB . 16160 1 63 . 1 1 9 9 LYS CD C 13 29.083 0.6 . 1 . . . . 9 K CD . 16160 1 64 . 1 1 9 9 LYS CE C 13 41.810 0.6 . 1 . . . . 9 K CE . 16160 1 65 . 1 1 9 9 LYS CG C 13 25.030 0.6 . 1 . . . . 9 K CG . 16160 1 66 . 1 1 9 9 LYS N N 15 119.684 0.05 . 1 . . . . 9 K N . 16160 1 67 . 1 1 10 10 GLN H H 1 8.173 0.05 . 1 . . . . 10 Q H . 16160 1 68 . 1 1 10 10 GLN HA H 1 4.120 0.05 . 1 . . . . 10 Q HA . 16160 1 69 . 1 1 10 10 GLN HB2 H 1 1.741 0.05 . 2 . . . . 10 Q QB . 16160 1 70 . 1 1 10 10 GLN HB3 H 1 1.741 0.05 . 2 . . . . 10 Q QB . 16160 1 71 . 1 1 10 10 GLN C C 13 176.697 0.6 . 1 . . . . 10 Q C . 16160 1 72 . 1 1 10 10 GLN CA C 13 56.564 0.6 . 1 . . . . 10 Q CA . 16160 1 73 . 1 1 10 10 GLN CB C 13 28.971 0.6 . 1 . . . . 10 Q CB . 16160 1 74 . 1 1 10 10 GLN CG C 13 33.491 0.6 . 1 . . . . 10 Q CG . 16160 1 75 . 1 1 10 10 GLN N N 15 120.743 0.05 . 1 . . . . 10 Q N . 16160 1 76 . 1 1 11 11 LYS H H 1 8.333 0.05 . 1 . . . . 11 K H . 16160 1 77 . 1 1 11 11 LYS HA H 1 4.120 0.05 . 1 . . . . 11 K HA . 16160 1 78 . 1 1 11 11 LYS HB2 H 1 1.476 0.05 . 2 . . . . 11 K QB . 16160 1 79 . 1 1 11 11 LYS HB3 H 1 1.476 0.05 . 2 . . . . 11 K QB . 16160 1 80 . 1 1 11 11 LYS C C 13 177.363 0.6 . 1 . . . . 11 K C . 16160 1 81 . 1 1 11 11 LYS CA C 13 57.047 0.6 . 1 . . . . 11 K CA . 16160 1 82 . 1 1 11 11 LYS CB C 13 32.748 0.6 . 1 . . . . 11 K CB . 16160 1 83 . 1 1 11 11 LYS CD C 13 29.094 0.6 . 1 . . . . 11 K CD . 16160 1 84 . 1 1 11 11 LYS CE C 13 41.604 0.6 . 1 . . . . 11 K CE . 16160 1 85 . 1 1 11 11 LYS CG C 13 24.883 0.6 . 1 . . . . 11 K CG . 16160 1 86 . 1 1 11 11 LYS N N 15 122.420 0.05 . 1 . . . . 11 K N . 16160 1 87 . 1 1 12 12 ARG H H 1 8.322 0.05 . 1 . . . . 12 R H . 16160 1 88 . 1 1 12 12 ARG HA H 1 4.148 0.05 . 1 . . . . 12 R HA . 16160 1 89 . 1 1 12 12 ARG HB2 H 1 1.495 0.05 . 2 . . . . 12 R QB . 16160 1 90 . 1 1 12 12 ARG HB3 H 1 1.495 0.05 . 2 . . . . 12 R QB . 16160 1 91 . 1 1 12 12 ARG C C 13 176.741 0.6 . 1 . . . . 12 R C . 16160 1 92 . 1 1 12 12 ARG CA C 13 56.937 0.6 . 1 . . . . 12 R CA . 16160 1 93 . 1 1 12 12 ARG CB C 13 30.457 0.6 . 1 . . . . 12 R CB . 16160 1 94 . 1 1 12 12 ARG CD C 13 43.090 0.6 . 1 . . . . 12 R CD . 16160 1 95 . 1 1 12 12 ARG CG C 13 27.092 0.6 . 1 . . . . 12 R CG . 16160 1 96 . 1 1 12 12 ARG N N 15 122.083 0.05 . 1 . . . . 12 R N . 16160 1 97 . 1 1 13 13 ASN H H 1 8.471 0.05 . 1 . . . . 13 N H . 16160 1 98 . 1 1 13 13 ASN HA H 1 4.516 0.05 . 1 . . . . 13 N HA . 16160 1 99 . 1 1 13 13 ASN HB2 H 1 2.506 0.05 . 2 . . . . 13 N QB . 16160 1 100 . 1 1 13 13 ASN HB3 H 1 2.506 0.05 . 2 . . . . 13 N QB . 16160 1 101 . 1 1 13 13 ASN C C 13 176.172 0.6 . 1 . . . . 13 N C . 16160 1 102 . 1 1 13 13 ASN CA C 13 54.029 0.6 . 1 . . . . 13 N CA . 16160 1 103 . 1 1 13 13 ASN CB C 13 38.394 0.6 . 1 . . . . 13 N CB . 16160 1 104 . 1 1 13 13 ASN N N 15 119.771 0.05 . 1 . . . . 13 N N . 16160 1 105 . 1 1 14 14 GLU H H 1 8.390 0.05 . 1 . . . . 14 E H . 16160 1 106 . 1 1 14 14 GLU HA H 1 4.120 0.05 . 1 . . . . 14 E HA . 16160 1 107 . 1 1 14 14 GLU HB2 H 1 1.712 0.05 . 2 . . . . 14 E QB . 16160 1 108 . 1 1 14 14 GLU HB3 H 1 1.712 0.05 . 2 . . . . 14 E QB . 16160 1 109 . 1 1 14 14 GLU C C 13 177.150 0.6 . 1 . . . . 14 E C . 16160 1 110 . 1 1 14 14 GLU CA C 13 57.376 0.6 . 1 . . . . 14 E CA . 16160 1 111 . 1 1 14 14 GLU CB C 13 29.899 0.6 . 1 . . . . 14 E CB . 16160 1 112 . 1 1 14 14 GLU CG C 13 36.216 0.6 . 1 . . . . 14 E CG . 16160 1 113 . 1 1 14 14 GLU N N 15 121.516 0.05 . 1 . . . . 14 E N . 16160 1 114 . 1 1 15 15 GLN H H 1 8.252 0.05 . 1 . . . . 15 Q H . 16160 1 115 . 1 1 15 15 GLN HA H 1 4.120 0.05 . 1 . . . . 15 Q HA . 16160 1 116 . 1 1 15 15 GLN HB2 H 1 1.759 0.05 . 2 . . . . 15 Q QB . 16160 1 117 . 1 1 15 15 GLN HB3 H 1 1.759 0.05 . 2 . . . . 15 Q QB . 16160 1 118 . 1 1 15 15 GLN C C 13 176.572 0.6 . 1 . . . . 15 Q C . 16160 1 119 . 1 1 15 15 GLN CA C 13 56.542 0.6 . 1 . . . . 15 Q CA . 16160 1 120 . 1 1 15 15 GLN CB C 13 28.938 0.6 . 1 . . . . 15 Q CB . 16160 1 121 . 1 1 15 15 GLN CG C 13 33.563 0.6 . 1 . . . . 15 Q CG . 16160 1 122 . 1 1 15 15 GLN N N 15 120.337 0.05 . 1 . . . . 15 Q N . 16160 1 123 . 1 1 16 16 LEU H H 1 8.079 0.05 . 1 . . . . 16 L H . 16160 1 124 . 1 1 16 16 LEU HA H 1 4.148 0.05 . 1 . . . . 16 L HA . 16160 1 125 . 1 1 16 16 LEU HB2 H 1 1.278 0.05 . 2 . . . . 16 L QB . 16160 1 126 . 1 1 16 16 LEU HB3 H 1 1.278 0.05 . 2 . . . . 16 L QB . 16160 1 127 . 1 1 16 16 LEU C C 13 177.630 0.6 . 1 . . . . 16 L C . 16160 1 128 . 1 1 16 16 LEU CA C 13 55.664 0.6 . 1 . . . . 16 L CA . 16160 1 129 . 1 1 16 16 LEU CB C 13 42.161 0.6 . 1 . . . . 16 L CB . 16160 1 130 . 1 1 16 16 LEU CD1 C 13 24.821 0.6 . 2 . . . . 16 L CD1 . 16160 1 131 . 1 1 16 16 LEU CD2 C 13 24.574 0.6 . 2 . . . . 16 L CD2 . 16160 1 132 . 1 1 16 16 LEU CG C 13 26.679 0.6 . 1 . . . . 16 L CG . 16160 1 133 . 1 1 16 16 LEU N N 15 122.111 0.05 . 1 . . . . 16 L N . 16160 1 134 . 1 1 17 17 LYS H H 1 8.123 0.05 . 1 . . . . 17 K H . 16160 1 135 . 1 1 17 17 LYS HA H 1 4.120 0.05 . 1 . . . . 17 K HA . 16160 1 136 . 1 1 17 17 LYS HB2 H 1 1.400 0.05 . 2 . . . . 17 K QB . 16160 1 137 . 1 1 17 17 LYS HB3 H 1 1.400 0.05 . 2 . . . . 17 K QB . 16160 1 138 . 1 1 17 17 LYS C C 13 176.608 0.6 . 1 . . . . 17 K C . 16160 1 139 . 1 1 17 17 LYS CA C 13 56.564 0.6 . 1 . . . . 17 K CA . 16160 1 140 . 1 1 17 17 LYS CB C 13 32.638 0.6 . 1 . . . . 17 K CB . 16160 1 141 . 1 1 17 17 LYS CD C 13 28.971 0.6 . 1 . . . . 17 K CD . 16160 1 142 . 1 1 17 17 LYS CE C 13 42.037 0.6 . 1 . . . . 17 K CE . 16160 1 143 . 1 1 17 17 LYS CG C 13 24.512 0.6 . 1 . . . . 17 K CG . 16160 1 144 . 1 1 17 17 LYS N N 15 121.540 0.05 . 1 . . . . 17 K N . 16160 1 145 . 1 1 18 18 ARG H H 1 8.116 0.05 . 1 . . . . 18 R H . 16160 1 146 . 1 1 18 18 ARG HA H 1 4.148 0.05 . 1 . . . . 18 R HA . 16160 1 147 . 1 1 18 18 ARG HB2 H 1 1.400 0.05 . 2 . . . . 18 R QB . 16160 1 148 . 1 1 18 18 ARG HB3 H 1 1.400 0.05 . 2 . . . . 18 R QB . 16160 1 149 . 1 1 18 18 ARG C C 13 175.968 0.6 . 1 . . . . 18 R C . 16160 1 150 . 1 1 18 18 ARG CA C 13 56.498 0.6 . 1 . . . . 18 R CA . 16160 1 151 . 1 1 18 18 ARG CB C 13 30.828 0.6 . 1 . . . . 18 R CB . 16160 1 152 . 1 1 18 18 ARG CD C 13 42.842 0.6 . 1 . . . . 18 R CD . 16160 1 153 . 1 1 18 18 ARG CG C 13 26.741 0.6 . 1 . . . . 18 R CG . 16160 1 154 . 1 1 18 18 ARG N N 15 121.675 0.05 . 1 . . . . 18 R N . 16160 1 155 . 1 1 19 19 TRP H H 1 8.229 0.05 . 1 . . . . 19 W H . 16160 1 156 . 1 1 19 19 TRP HA H 1 4.573 0.05 . 1 . . . . 19 W HA . 16160 1 157 . 1 1 19 19 TRP HB2 H 1 2.940 0.05 . 2 . . . . 19 W QB . 16160 1 158 . 1 1 19 19 TRP HB3 H 1 2.940 0.05 . 2 . . . . 19 W QB . 16160 1 159 . 1 1 19 19 TRP C C 13 176.234 0.6 . 1 . . . . 19 W C . 16160 1 160 . 1 1 19 19 TRP CA C 13 57.396 0.6 . 1 . . . . 19 W CA . 16160 1 161 . 1 1 19 19 TRP CB C 13 29.466 0.6 . 1 . . . . 19 W CB . 16160 1 162 . 1 1 19 19 TRP N N 15 122.618 0.05 . 1 . . . . 19 W N . 16160 1 163 . 1 1 20 20 ILE H H 1 8.029 0.05 . 1 . . . . 20 I H . 16160 1 164 . 1 1 20 20 ILE HA H 1 3.952 0.05 . 1 . . . . 20 I HA . 16160 1 165 . 1 1 20 20 ILE HB H 1 1.665 0.05 . 1 . . . . 20 I HB . 16160 1 166 . 1 1 20 20 ILE C C 13 176.279 0.6 . 1 . . . . 20 I C . 16160 1 167 . 1 1 20 20 ILE CA C 13 61.329 0.6 . 1 . . . . 20 I CA . 16160 1 168 . 1 1 20 20 ILE CB C 13 38.755 0.6 . 1 . . . . 20 I CB . 16160 1 169 . 1 1 20 20 ILE CD1 C 13 12.801 0.6 . 1 . . . . 20 I CD1 . 16160 1 170 . 1 1 20 20 ILE CG1 C 13 27.051 0.6 . 1 . . . . 20 I CG1 . 16160 1 171 . 1 1 20 20 ILE CG2 C 13 17.138 0.6 . 1 . . . . 20 I CG2 . 16160 1 172 . 1 1 20 20 ILE N N 15 123.406 0.05 . 1 . . . . 20 I N . 16160 1 173 . 1 1 21 21 GLY H H 1 7.918 0.05 . 1 . . . . 21 G H . 16160 1 174 . 1 1 21 21 GLY HA2 H 1 3.488 0.05 . 2 . . . . 21 G QA . 16160 1 175 . 1 1 21 21 GLY HA3 H 1 3.488 0.05 . 2 . . . . 21 G QA . 16160 1 176 . 1 1 21 21 GLY C C 13 173.986 0.6 . 1 . . . . 21 G C . 16160 1 177 . 1 1 21 21 GLY CA C 13 45.239 0.6 . 1 . . . . 21 G CA . 16160 1 178 . 1 1 21 21 GLY N N 15 112.357 0.05 . 1 . . . . 21 G N . 16160 1 179 . 1 1 22 22 SER H H 1 8.192 0.05 . 1 . . . . 22 S H . 16160 1 180 . 1 1 22 22 SER HA H 1 4.356 0.05 . 1 . . . . 22 S HA . 16160 1 181 . 1 1 22 22 SER HB2 H 1 3.770 0.05 . 2 . . . . 22 S HB2 . 16160 1 182 . 1 1 22 22 SER HB3 H 1 3.714 0.05 . 2 . . . . 22 S HB3 . 16160 1 183 . 1 1 22 22 SER C C 13 174.946 0.6 . 1 . . . . 22 S C . 16160 1 184 . 1 1 22 22 SER CA C 13 58.286 0.6 . 1 . . . . 22 S CA . 16160 1 185 . 1 1 22 22 SER CB C 13 63.982 0.6 . 1 . . . . 22 S CB . 16160 1 186 . 1 1 22 22 SER N N 15 115.692 0.05 . 1 . . . . 22 S N . 16160 1 187 . 1 1 23 23 GLU H H 1 8.732 0.05 . 1 . . . . 23 E H . 16160 1 188 . 1 1 23 23 GLU HA H 1 4.190 0.05 . 1 . . . . 23 E HA . 16160 1 189 . 1 1 23 23 GLU HB2 H 1 1.991 0.05 . 2 . . . . 23 E HB2 . 16160 1 190 . 1 1 23 23 GLU HB3 H 1 1.866 0.05 . 2 . . . . 23 E HB3 . 16160 1 191 . 1 1 23 23 GLU C C 13 176.892 0.6 . 1 . . . . 23 E C . 16160 1 192 . 1 1 23 23 GLU CA C 13 57.223 0.6 . 1 . . . . 23 E CA . 16160 1 193 . 1 1 23 23 GLU CB C 13 29.899 0.6 . 1 . . . . 23 E CB . 16160 1 194 . 1 1 23 23 GLU CG C 13 36.216 0.6 . 1 . . . . 23 E CG . 16160 1 195 . 1 1 23 23 GLU N N 15 122.895 0.05 . 1 . . . . 23 E N . 16160 1 196 . 1 1 24 24 THR H H 1 8.058 0.05 . 1 . . . . 24 T H . 16160 1 197 . 1 1 24 24 THR HA H 1 4.186 0.05 . 1 . . . . 24 T HA . 16160 1 198 . 1 1 24 24 THR HB H 1 4.110 0.05 . 1 . . . . 24 T HB . 16160 1 199 . 1 1 24 24 THR C C 13 174.279 0.6 . 1 . . . . 24 T C . 16160 1 200 . 1 1 24 24 THR CA C 13 61.975 0.6 . 1 . . . . 24 T CA . 16160 1 201 . 1 1 24 24 THR CB C 13 69.735 0.6 . 1 . . . . 24 T CB . 16160 1 202 . 1 1 24 24 THR CG2 C 13 21.353 0.6 . 1 . . . . 24 T CG2 . 16160 1 203 . 1 1 24 24 THR N N 15 113.550 0.05 . 1 . . . . 24 T N . 16160 1 204 . 1 1 25 25 ASP H H 1 8.219 0.05 . 1 . . . . 25 D H . 16160 1 205 . 1 1 25 25 ASP HA H 1 4.507 0.05 . 1 . . . . 25 D HA . 16160 1 206 . 1 1 25 25 ASP HB2 H 1 2.608 0.05 . 2 . . . . 25 D HB2 . 16160 1 207 . 1 1 25 25 ASP HB3 H 1 2.514 0.05 . 2 . . . . 25 D HB3 . 16160 1 208 . 1 1 25 25 ASP C C 13 175.977 0.6 . 1 . . . . 25 D C . 16160 1 209 . 1 1 25 25 ASP CA C 13 54.423 0.6 . 1 . . . . 25 D CA . 16160 1 210 . 1 1 25 25 ASP CB C 13 40.861 0.6 . 1 . . . . 25 D CB . 16160 1 211 . 1 1 25 25 ASP N N 15 122.861 0.05 . 1 . . . . 25 D N . 16160 1 212 . 1 1 26 26 LEU H H 1 8.149 0.05 . 1 . . . . 26 L H . 16160 1 213 . 1 1 26 26 LEU HA H 1 4.205 0.05 . 1 . . . . 26 L HA . 16160 1 214 . 1 1 26 26 LEU HB2 H 1 1.287 0.05 . 2 . . . . 26 L QB . 16160 1 215 . 1 1 26 26 LEU HB3 H 1 1.287 0.05 . 2 . . . . 26 L QB . 16160 1 216 . 1 1 26 26 LEU C C 13 177.319 0.6 . 1 . . . . 26 L C . 16160 1 217 . 1 1 26 26 LEU CA C 13 54.895 0.6 . 1 . . . . 26 L CA . 16160 1 218 . 1 1 26 26 LEU CB C 13 42.347 0.6 . 1 . . . . 26 L CB . 16160 1 219 . 1 1 26 26 LEU CD1 C 13 24.759 0.6 . 2 . . . . 26 L CD1 . 16160 1 220 . 1 1 26 26 LEU CD2 C 13 22.902 0.6 . 2 . . . . 26 L CD2 . 16160 1 221 . 1 1 26 26 LEU CG C 13 26.617 0.6 . 1 . . . . 26 L CG . 16160 1 222 . 1 1 26 26 LEU N N 15 122.313 0.05 . 1 . . . . 26 L N . 16160 1 223 . 1 1 27 27 GLU H H 1 8.282 0.05 . 1 . . . . 27 E H . 16160 1 224 . 1 1 27 27 GLU C C 13 173.879 0.6 . 1 . . . . 27 E C . 16160 1 225 . 1 1 27 27 GLU CA C 13 54.149 0.6 . 1 . . . . 27 E CA . 16160 1 226 . 1 1 27 27 GLU CB C 13 29.652 0.6 . 1 . . . . 27 E CB . 16160 1 227 . 1 1 27 27 GLU N N 15 123.127 0.05 . 1 . . . . 27 E N . 16160 1 228 . 1 1 29 29 PRO HA H 1 4.328 0.05 . 1 . . . . 29 P HA . 16160 1 229 . 1 1 29 29 PRO HB2 H 1 2.174 0.05 . 2 . . . . 29 P HB2 . 16160 1 230 . 1 1 29 29 PRO HB3 H 1 1.730 0.05 . 2 . . . . 29 P HB3 . 16160 1 231 . 1 1 29 29 PRO C C 13 176.901 0.6 . 1 . . . . 29 P C . 16160 1 232 . 1 1 29 29 PRO CA C 13 62.726 0.6 . 1 . . . . 29 P CA . 16160 1 233 . 1 1 29 29 PRO CB C 13 31.943 0.6 . 1 . . . . 29 P CB . 16160 1 234 . 1 1 29 29 PRO CD C 13 50.026 0.6 . 1 . . . . 29 P CD . 16160 1 235 . 1 1 29 29 PRO CG C 13 27.175 0.6 . 1 . . . . 29 P CG . 16160 1 236 . 1 1 30 30 VAL H H 1 8.280 0.05 . 1 . . . . 30 V H . 16160 1 237 . 1 1 30 30 VAL HA H 1 3.912 0.05 . 1 . . . . 30 V HA . 16160 1 238 . 1 1 30 30 VAL HB H 1 1.890 0.05 . 1 . . . . 30 V HB . 16160 1 239 . 1 1 30 30 VAL C C 13 176.394 0.6 . 1 . . . . 30 V C . 16160 1 240 . 1 1 30 30 VAL CA C 13 62.624 0.6 . 1 . . . . 30 V CA . 16160 1 241 . 1 1 30 30 VAL CB C 13 32.438 0.6 . 1 . . . . 30 V CB . 16160 1 242 . 1 1 30 30 VAL CG1 C 13 20.982 0.6 . 2 . . . . 30 V CG1 . 16160 1 243 . 1 1 30 30 VAL CG2 C 13 21.106 0.6 . 2 . . . . 30 V CG2 . 16160 1 244 . 1 1 30 30 VAL N N 15 121.242 0.05 . 1 . . . . 30 V N . 16160 1 245 . 1 1 31 31 VAL H H 1 8.292 0.05 . 1 . . . . 31 V H . 16160 1 246 . 1 1 31 31 VAL HA H 1 3.940 0.05 . 1 . . . . 31 V HA . 16160 1 247 . 1 1 31 31 VAL HB H 1 1.890 0.05 . 1 . . . . 31 V HB . 16160 1 248 . 1 1 31 31 VAL C C 13 176.048 0.6 . 1 . . . . 31 V C . 16160 1 249 . 1 1 31 31 VAL CA C 13 62.471 0.6 . 1 . . . . 31 V CA . 16160 1 250 . 1 1 31 31 VAL CB C 13 32.639 0.6 . 1 . . . . 31 V CB . 16160 1 251 . 1 1 31 31 VAL CG1 C 13 21.229 0.6 . 2 . . . . 31 V CG1 . 16160 1 252 . 1 1 31 31 VAL CG2 C 13 20.858 0.6 . 2 . . . . 31 V CG2 . 16160 1 253 . 1 1 31 31 VAL N N 15 125.719 0.05 . 1 . . . . 31 V N . 16160 1 254 . 1 1 32 32 LYS H H 1 8.462 0.05 . 1 . . . . 32 K H . 16160 1 255 . 1 1 32 32 LYS HA H 1 4.167 0.05 . 1 . . . . 32 K HA . 16160 1 256 . 1 1 32 32 LYS HB2 H 1 1.438 0.05 . 2 . . . . 32 K QB . 16160 1 257 . 1 1 32 32 LYS HB3 H 1 1.438 0.05 . 2 . . . . 32 K QB . 16160 1 258 . 1 1 32 32 LYS C C 13 176.403 0.6 . 1 . . . . 32 K C . 16160 1 259 . 1 1 32 32 LYS CA C 13 56.235 0.6 . 1 . . . . 32 K CA . 16160 1 260 . 1 1 32 32 LYS CB C 13 32.872 0.6 . 1 . . . . 32 K CB . 16160 1 261 . 1 1 32 32 LYS CD C 13 29.032 0.6 . 1 . . . . 32 K CD . 16160 1 262 . 1 1 32 32 LYS CE C 13 41.604 0.6 . 1 . . . . 32 K CE . 16160 1 263 . 1 1 32 32 LYS CG C 13 24.759 0.6 . 1 . . . . 32 K CG . 16160 1 264 . 1 1 32 32 LYS N N 15 126.529 0.05 . 1 . . . . 32 K N . 16160 1 265 . 1 1 33 33 ARG H H 1 8.405 0.05 . 1 . . . . 33 R H . 16160 1 266 . 1 1 33 33 ARG HA H 1 4.328 0.05 . 1 . . . . 33 R HA . 16160 1 267 . 1 1 33 33 ARG HB2 H 1 1.684 0.05 . 2 . . . . 33 R QB . 16160 1 268 . 1 1 33 33 ARG HB3 H 1 1.684 0.05 . 2 . . . . 33 R QB . 16160 1 269 . 1 1 33 33 ARG C C 13 176.323 0.6 . 1 . . . . 33 R C . 16160 1 270 . 1 1 33 33 ARG CA C 13 56.059 0.6 . 1 . . . . 33 R CA . 16160 1 271 . 1 1 33 33 ARG CB C 13 30.952 0.6 . 1 . . . . 33 R CB . 16160 1 272 . 1 1 33 33 ARG CD C 13 43.090 0.6 . 1 . . . . 33 R CD . 16160 1 273 . 1 1 33 33 ARG CG C 13 27.175 0.6 . 1 . . . . 33 R CG . 16160 1 274 . 1 1 33 33 ARG N N 15 123.404 0.05 . 1 . . . . 33 R N . 16160 1 275 . 1 1 34 34 LYS H H 1 8.480 0.05 . 1 . . . . 34 K H . 16160 1 276 . 1 1 34 34 LYS HA H 1 4.186 0.05 . 1 . . . . 34 K HA . 16160 1 277 . 1 1 34 34 LYS HB2 H 1 1.448 0.05 . 2 . . . . 34 K QB . 16160 1 278 . 1 1 34 34 LYS HB3 H 1 1.448 0.05 . 2 . . . . 34 K QB . 16160 1 279 . 1 1 34 34 LYS C C 13 176.599 0.6 . 1 . . . . 34 K C . 16160 1 280 . 1 1 34 34 LYS CA C 13 56.257 0.6 . 1 . . . . 34 K CA . 16160 1 281 . 1 1 34 34 LYS CB C 13 33.058 0.6 . 1 . . . . 34 K CB . 16160 1 282 . 1 1 34 34 LYS CD C 13 29.218 0.6 . 1 . . . . 34 K CD . 16160 1 283 . 1 1 34 34 LYS CE C 13 41.975 0.6 . 1 . . . . 34 K CE . 16160 1 284 . 1 1 34 34 LYS CG C 13 24.512 0.6 . 1 . . . . 34 K CG . 16160 1 285 . 1 1 34 34 LYS N N 15 124.011 0.05 . 1 . . . . 34 K N . 16160 1 286 . 1 1 35 35 LYS H H 1 8.517 0.05 . 1 . . . . 35 K H . 16160 1 287 . 1 1 35 35 LYS HA H 1 4.261 0.05 . 1 . . . . 35 K HA . 16160 1 288 . 1 1 35 35 LYS HB2 H 1 1.467 0.05 . 2 . . . . 35 K QB . 16160 1 289 . 1 1 35 35 LYS HB3 H 1 1.467 0.05 . 2 . . . . 35 K QB . 16160 1 290 . 1 1 35 35 LYS C C 13 176.688 0.6 . 1 . . . . 35 K C . 16160 1 291 . 1 1 35 35 LYS CA C 13 56.296 0.6 . 1 . . . . 35 K CA . 16160 1 292 . 1 1 35 35 LYS CB C 13 33.110 0.6 . 1 . . . . 35 K CB . 16160 1 293 . 1 1 35 35 LYS CD C 13 29.083 0.6 . 1 . . . . 35 K CD . 16160 1 294 . 1 1 35 35 LYS CE C 13 41.597 0.6 . 1 . . . . 35 K CE . 16160 1 295 . 1 1 35 35 LYS CG C 13 24.746 0.6 . 1 . . . . 35 K CG . 16160 1 296 . 1 1 35 35 LYS N N 15 124.008 0.05 . 1 . . . . 35 K N . 16160 1 297 . 1 1 36 36 THR H H 1 8.292 0.05 . 1 . . . . 36 T H . 16160 1 298 . 1 1 36 36 THR HA H 1 4.186 0.05 . 1 . . . . 36 T HA . 16160 1 299 . 1 1 36 36 THR HB H 1 4.054 0.05 . 1 . . . . 36 T HB . 16160 1 300 . 1 1 36 36 THR C C 13 174.261 0.6 . 1 . . . . 36 T C . 16160 1 301 . 1 1 36 36 THR CA C 13 61.893 0.6 . 1 . . . . 36 T CA . 16160 1 302 . 1 1 36 36 THR CB C 13 69.905 0.6 . 1 . . . . 36 T CB . 16160 1 303 . 1 1 36 36 THR CG2 C 13 21.787 0.6 . 1 . . . . 36 T CG2 . 16160 1 304 . 1 1 36 36 THR N N 15 117.561 0.05 . 1 . . . . 36 T N . 16160 1 305 . 1 1 37 37 LYS H H 1 8.498 0.05 . 1 . . . . 37 K H . 16160 1 306 . 1 1 37 37 LYS HA H 1 4.186 0.05 . 1 . . . . 37 K HA . 16160 1 307 . 1 1 37 37 LYS HB2 H 1 1.419 0.05 . 2 . . . . 37 K QB . 16160 1 308 . 1 1 37 37 LYS HB3 H 1 1.419 0.05 . 2 . . . . 37 K QB . 16160 1 309 . 1 1 37 37 LYS C C 13 176.430 0.6 . 1 . . . . 37 K C . 16160 1 310 . 1 1 37 37 LYS CA C 13 56.388 0.6 . 1 . . . . 37 K CA . 16160 1 311 . 1 1 37 37 LYS CB C 13 33.094 0.6 . 1 . . . . 37 K CB . 16160 1 312 . 1 1 37 37 LYS CD C 13 29.296 0.6 . 1 . . . . 37 K CD . 16160 1 313 . 1 1 37 37 LYS CE C 13 42.095 0.6 . 1 . . . . 37 K CE . 16160 1 314 . 1 1 37 37 LYS CG C 13 24.532 0.6 . 1 . . . . 37 K CG . 16160 1 315 . 1 1 37 37 LYS N N 15 125.028 0.05 . 1 . . . . 37 K N . 16160 1 316 . 1 1 38 38 VAL H H 1 8.248 0.05 . 1 . . . . 38 V H . 16160 1 317 . 1 1 38 38 VAL HA H 1 3.940 0.05 . 1 . . . . 38 V HA . 16160 1 318 . 1 1 38 38 VAL HB H 1 1.900 0.05 . 1 . . . . 38 V HB . 16160 1 319 . 1 1 38 38 VAL C C 13 175.923 0.6 . 1 . . . . 38 V C . 16160 1 320 . 1 1 38 38 VAL CA C 13 62.164 0.6 . 1 . . . . 38 V CA . 16160 1 321 . 1 1 38 38 VAL CB C 13 32.872 0.6 . 1 . . . . 38 V CB . 16160 1 322 . 1 1 38 38 VAL CG1 C 13 21.168 0.6 . 2 . . . . 38 V CG1 . 16160 1 323 . 1 1 38 38 VAL CG2 C 13 20.858 0.6 . 2 . . . . 38 V CG2 . 16160 1 324 . 1 1 38 38 VAL N N 15 122.822 0.05 . 1 . . . . 38 V N . 16160 1 325 . 1 1 39 39 LYS H H 1 8.452 0.05 . 1 . . . . 39 K H . 16160 1 326 . 1 1 39 39 LYS C C 13 176.332 0.6 . 1 . . . . 39 K C . 16160 1 327 . 1 1 39 39 LYS CA C 13 56.219 0.6 . 1 . . . . 39 K CA . 16160 1 328 . 1 1 39 39 LYS CB C 13 32.934 0.6 . 1 . . . . 39 K CB . 16160 1 329 . 1 1 39 39 LYS N N 15 126.162 0.05 . 1 . . . . 39 K N . 16160 1 330 . 1 1 40 40 PHE HA H 1 4.431 0.05 . 1 . . . . 40 F HA . 16160 1 331 . 1 1 40 40 PHE HB2 H 1 2.713 0.05 . 2 . . . . 40 F QB . 16160 1 332 . 1 1 40 40 PHE HB3 H 1 2.713 0.05 . 2 . . . . 40 F QB . 16160 1 333 . 1 1 40 40 PHE C C 13 175.372 0.6 . 1 . . . . 40 F C . 16160 1 334 . 1 1 40 40 PHE CA C 13 58.201 0.6 . 1 . . . . 40 F CA . 16160 1 335 . 1 1 40 40 PHE CB C 13 39.622 0.6 . 1 . . . . 40 F CB . 16160 1 336 . 1 1 41 41 ASP H H 1 8.264 0.05 . 1 . . . . 41 D H . 16160 1 337 . 1 1 41 41 ASP HA H 1 4.460 0.05 . 1 . . . . 41 D HA . 16160 1 338 . 1 1 41 41 ASP HB2 H 1 2.298 0.05 . 2 . . . . 41 D QB . 16160 1 339 . 1 1 41 41 ASP HB3 H 1 2.298 0.05 . 2 . . . . 41 D QB . 16160 1 340 . 1 1 41 41 ASP C C 13 176.697 0.6 . 1 . . . . 41 D C . 16160 1 341 . 1 1 41 41 ASP CA C 13 53.804 0.6 . 1 . . . . 41 D CA . 16160 1 342 . 1 1 41 41 ASP CB C 13 41.108 0.6 . 1 . . . . 41 D CB . 16160 1 343 . 1 1 41 41 ASP N N 15 124.132 0.05 . 1 . . . . 41 D N . 16160 1 344 . 1 1 42 42 ASP H H 1 7.208 0.05 . 1 . . . . 42 D H . 16160 1 345 . 1 1 42 42 ASP HA H 1 4.348 0.05 . 1 . . . . 42 D HA . 16160 1 346 . 1 1 42 42 ASP HB2 H 1 2.205 0.05 . 2 . . . . 42 D HB2 . 16160 1 347 . 1 1 42 42 ASP HB3 H 1 2.695 0.05 . 2 . . . . 42 D HB3 . 16160 1 348 . 1 1 42 42 ASP C C 13 177.185 0.6 . 1 . . . . 42 D C . 16160 1 349 . 1 1 42 42 ASP CA C 13 54.852 0.6 . 1 . . . . 42 D CA . 16160 1 350 . 1 1 42 42 ASP CB C 13 40.704 0.6 . 1 . . . . 42 D CB . 16160 1 351 . 1 1 42 42 ASP N N 15 120.449 0.05 . 1 . . . . 42 D N . 16160 1 352 . 1 1 43 43 GLY H H 1 8.154 0.05 . 1 . . . . 43 G H . 16160 1 353 . 1 1 43 43 GLY HA2 H 1 3.044 0.05 . 2 . . . . 43 G QA . 16160 1 354 . 1 1 43 43 GLY HA3 H 1 3.044 0.05 . 2 . . . . 43 G QA . 16160 1 355 . 1 1 43 43 GLY C C 13 174.972 0.6 . 1 . . . . 43 G C . 16160 1 356 . 1 1 43 43 GLY CA C 13 46.558 0.6 . 1 . . . . 43 G CA . 16160 1 357 . 1 1 43 43 GLY N N 15 109.771 0.05 . 1 . . . . 43 G N . 16160 1 358 . 1 1 44 44 ALA H H 1 7.904 0.05 . 1 . . . . 44 A H . 16160 1 359 . 1 1 44 44 ALA C C 13 181.416 0.6 . 1 . . . . 44 A C . 16160 1 360 . 1 1 44 44 ALA CA C 13 55.576 0.6 . 1 . . . . 44 A CA . 16160 1 361 . 1 1 44 44 ALA CB C 13 18.009 0.6 . 1 . . . . 44 A CB . 16160 1 362 . 1 1 44 44 ALA N N 15 123.123 0.05 . 1 . . . . 44 A N . 16160 1 363 . 1 1 46 46 PHE HA H 1 4.025 0.05 . 1 . . . . 46 F HA . 16160 1 364 . 1 1 46 46 PHE HB2 H 1 3.185 0.05 . 2 . . . . 46 F HB2 . 16160 1 365 . 1 1 46 46 PHE HB3 H 1 3.024 0.05 . 2 . . . . 46 F HB3 . 16160 1 366 . 1 1 46 46 PHE C C 13 177.728 0.6 . 1 . . . . 46 F C . 16160 1 367 . 1 1 46 46 PHE CA C 13 62.319 0.6 . 1 . . . . 46 F CA . 16160 1 368 . 1 1 46 46 PHE CB C 13 39.089 0.6 . 1 . . . . 46 F CB . 16160 1 369 . 1 1 47 47 LEU H H 1 8.747 0.05 . 1 . . . . 47 L H . 16160 1 370 . 1 1 47 47 LEU HA H 1 3.742 0.05 . 1 . . . . 47 L HA . 16160 1 371 . 1 1 47 47 LEU HB2 H 1 1.741 0.05 . 2 . . . . 47 L QB . 16160 1 372 . 1 1 47 47 LEU HB3 H 1 1.741 0.05 . 2 . . . . 47 L QB . 16160 1 373 . 1 1 47 47 LEU C C 13 180.421 0.6 . 1 . . . . 47 L C . 16160 1 374 . 1 1 47 47 LEU CA C 13 58.387 0.6 . 1 . . . . 47 L CA . 16160 1 375 . 1 1 47 47 LEU CB C 13 40.929 0.6 . 1 . . . . 47 L CB . 16160 1 376 . 1 1 47 47 LEU CD1 C 13 26.594 0.6 . 2 . . . . 47 L CD1 . 16160 1 377 . 1 1 47 47 LEU CD2 C 13 26.168 0.6 . 2 . . . . 47 L CD2 . 16160 1 378 . 1 1 47 47 LEU N N 15 119.323 0.05 . 1 . . . . 47 L N . 16160 1 379 . 1 1 48 48 ALA H H 1 8.063 0.05 . 1 . . . . 48 A H . 16160 1 380 . 1 1 48 48 ALA HA H 1 4.091 0.05 . 1 . . . . 48 A HA . 16160 1 381 . 1 1 48 48 ALA HB1 H 1 1.164 0.05 . 2 . . . . 48 A QB . 16160 1 382 . 1 1 48 48 ALA HB2 H 1 1.164 0.05 . 2 . . . . 48 A QB . 16160 1 383 . 1 1 48 48 ALA HB3 H 1 1.164 0.05 . 2 . . . . 48 A QB . 16160 1 384 . 1 1 48 48 ALA C C 13 180.279 0.6 . 1 . . . . 48 A C . 16160 1 385 . 1 1 48 48 ALA CA C 13 54.857 0.6 . 1 . . . . 48 A CA . 16160 1 386 . 1 1 48 48 ALA CB C 13 17.638 0.6 . 1 . . . . 48 A CB . 16160 1 387 . 1 1 48 48 ALA N N 15 122.484 0.05 . 1 . . . . 48 A N . 16160 1 388 . 1 1 49 49 ALA H H 1 7.906 0.05 . 1 . . . . 49 A H . 16160 1 389 . 1 1 49 49 ALA HA H 1 4.016 0.05 . 1 . . . . 49 A HA . 16160 1 390 . 1 1 49 49 ALA HB1 H 1 0.994 0.05 . 2 . . . . 49 A QB . 16160 1 391 . 1 1 49 49 ALA HB2 H 1 0.994 0.05 . 2 . . . . 49 A QB . 16160 1 392 . 1 1 49 49 ALA HB3 H 1 0.994 0.05 . 2 . . . . 49 A QB . 16160 1 393 . 1 1 49 49 ALA C C 13 180.474 0.6 . 1 . . . . 49 A C . 16160 1 394 . 1 1 49 49 ALA CA C 13 54.917 0.6 . 1 . . . . 49 A CA . 16160 1 395 . 1 1 49 49 ALA CB C 13 17.656 0.6 . 1 . . . . 49 A CB . 16160 1 396 . 1 1 49 49 ALA N N 15 123.546 0.05 . 1 . . . . 49 A N . 16160 1 397 . 1 1 50 50 CYS H H 1 7.762 0.05 . 1 . . . . 50 C H . 16160 1 398 . 1 1 50 50 CYS HA H 1 3.666 0.05 . 1 . . . . 50 C HA . 16160 1 399 . 1 1 50 50 CYS HB2 H 1 2.487 0.05 . 2 . . . . 50 C QB . 16160 1 400 . 1 1 50 50 CYS HB3 H 1 2.487 0.05 . 2 . . . . 50 C QB . 16160 1 401 . 1 1 50 50 CYS C C 13 178.456 0.6 . 1 . . . . 50 C C . 16160 1 402 . 1 1 50 50 CYS CA C 13 63.374 0.6 . 1 . . . . 50 C CA . 16160 1 403 . 1 1 50 50 CYS CB C 13 26.874 0.6 . 1 . . . . 50 C CB . 16160 1 404 . 1 1 50 50 CYS N N 15 116.827 0.05 . 1 . . . . 50 C N . 16160 1 405 . 1 1 51 51 SER H H 1 8.243 0.05 . 1 . . . . 51 S H . 16160 1 406 . 1 1 51 51 SER HA H 1 4.054 0.05 . 1 . . . . 51 S HA . 16160 1 407 . 1 1 51 51 SER HB2 H 1 3.630 0.05 . 2 . . . . 51 S QB . 16160 1 408 . 1 1 51 51 SER HB3 H 1 3.630 0.05 . 2 . . . . 51 S QB . 16160 1 409 . 1 1 51 51 SER C C 13 176.563 0.6 . 1 . . . . 51 S C . 16160 1 410 . 1 1 51 51 SER CA C 13 60.999 0.6 . 1 . . . . 51 S CA . 16160 1 411 . 1 1 51 51 SER CB C 13 62.412 0.6 . 1 . . . . 51 S CB . 16160 1 412 . 1 1 51 51 SER N N 15 116.164 0.05 . 1 . . . . 51 S N . 16160 1 413 . 1 1 52 52 SER H H 1 7.680 0.05 . 1 . . . . 52 S H . 16160 1 414 . 1 1 52 52 SER HA H 1 4.230 0.05 . 1 . . . . 52 S HA . 16160 1 415 . 1 1 52 52 SER HB2 H 1 3.718 0.05 . 2 . . . . 52 S QB . 16160 1 416 . 1 1 52 52 SER HB3 H 1 3.718 0.05 . 2 . . . . 52 S QB . 16160 1 417 . 1 1 52 52 SER C C 13 175.434 0.6 . 1 . . . . 52 S C . 16160 1 418 . 1 1 52 52 SER CA C 13 59.749 0.6 . 1 . . . . 52 S CA . 16160 1 419 . 1 1 52 52 SER CB C 13 63.984 0.6 . 1 . . . . 52 S CB . 16160 1 420 . 1 1 52 52 SER N N 15 114.045 0.05 . 1 . . . . 52 S N . 16160 1 421 . 1 1 53 53 GLY H H 1 7.460 0.05 . 1 . . . . 53 G H . 16160 1 422 . 1 1 53 53 GLY HA2 H 1 4.072 0.05 . 2 . . . . 53 G HA2 . 16160 1 423 . 1 1 53 53 GLY HA3 H 1 3.553 0.05 . 2 . . . . 53 G HA3 . 16160 1 424 . 1 1 53 53 GLY C C 13 173.257 0.6 . 1 . . . . 53 G C . 16160 1 425 . 1 1 53 53 GLY CA C 13 45.673 0.6 . 1 . . . . 53 G CA . 16160 1 426 . 1 1 53 53 GLY N N 15 108.739 0.05 . 1 . . . . 53 G N . 16160 1 427 . 1 1 54 54 ASP H H 1 7.536 0.05 . 1 . . . . 54 D H . 16160 1 428 . 1 1 54 54 ASP HA H 1 4.545 0.05 . 1 . . . . 54 D HA . 16160 1 429 . 1 1 54 54 ASP HB2 H 1 2.826 0.05 . 2 . . . . 54 D HB2 . 16160 1 430 . 1 1 54 54 ASP HB3 H 1 2.306 0.05 . 2 . . . . 54 D HB3 . 16160 1 431 . 1 1 54 54 ASP C C 13 175.702 0.6 . 1 . . . . 54 D C . 16160 1 432 . 1 1 54 54 ASP CA C 13 52.392 0.6 . 1 . . . . 54 D CA . 16160 1 433 . 1 1 54 54 ASP CB C 13 39.571 0.6 . 1 . . . . 54 D CB . 16160 1 434 . 1 1 54 54 ASP N N 15 119.495 0.05 . 1 . . . . 54 D N . 16160 1 435 . 1 1 55 55 THR H H 1 7.841 0.05 . 1 . . . . 55 T H . 16160 1 436 . 1 1 55 55 THR HA H 1 3.166 0.05 . 1 . . . . 55 T HA . 16160 1 437 . 1 1 55 55 THR HB H 1 3.005 0.05 . 1 . . . . 55 T HB . 16160 1 438 . 1 1 55 55 THR C C 13 176.137 0.6 . 1 . . . . 55 T C . 16160 1 439 . 1 1 55 55 THR CA C 13 65.137 0.6 . 1 . . . . 55 T CA . 16160 1 440 . 1 1 55 55 THR CB C 13 67.441 0.6 . 1 . . . . 55 T CB . 16160 1 441 . 1 1 55 55 THR CG2 C 13 21.831 0.6 . 1 . . . . 55 T CG2 . 16160 1 442 . 1 1 55 55 THR N N 15 116.984 0.05 . 1 . . . . 55 T N . 16160 1 443 . 1 1 56 56 GLU H H 1 8.036 0.05 . 1 . . . . 56 E H . 16160 1 444 . 1 1 56 56 GLU HA H 1 3.893 0.05 . 1 . . . . 56 E HA . 16160 1 445 . 1 1 56 56 GLU HB2 H 1 1.759 0.05 . 2 . . . . 56 E QB . 16160 1 446 . 1 1 56 56 GLU HB3 H 1 1.759 0.05 . 2 . . . . 56 E QB . 16160 1 447 . 1 1 56 56 GLU C C 13 179.265 0.6 . 1 . . . . 56 E C . 16160 1 448 . 1 1 56 56 GLU CA C 13 59.550 0.6 . 1 . . . . 56 E CA . 16160 1 449 . 1 1 56 56 GLU CB C 13 28.971 0.6 . 1 . . . . 56 E CB . 16160 1 450 . 1 1 56 56 GLU CG C 13 36.549 0.6 . 1 . . . . 56 E CG . 16160 1 451 . 1 1 56 56 GLU N N 15 121.119 0.05 . 1 . . . . 56 E N . 16160 1 452 . 1 1 57 57 GLU H H 1 7.248 0.05 . 1 . . . . 57 E H . 16160 1 453 . 1 1 57 57 GLU HA H 1 4.205 0.05 . 1 . . . . 57 E HA . 16160 1 454 . 1 1 57 57 GLU HB2 H 1 1.438 0.05 . 2 . . . . 57 E QB . 16160 1 455 . 1 1 57 57 GLU HB3 H 1 1.438 0.05 . 2 . . . . 57 E QB . 16160 1 456 . 1 1 57 57 GLU C C 13 178.385 0.6 . 1 . . . . 57 E C . 16160 1 457 . 1 1 57 57 GLU CA C 13 57.794 0.6 . 1 . . . . 57 E CA . 16160 1 458 . 1 1 57 57 GLU CB C 13 28.947 0.6 . 1 . . . . 57 E CB . 16160 1 459 . 1 1 57 57 GLU CG C 13 34.049 0.6 . 1 . . . . 57 E CG . 16160 1 460 . 1 1 57 57 GLU N N 15 121.779 0.05 . 1 . . . . 57 E N . 16160 1 461 . 1 1 58 58 VAL H H 1 7.870 0.05 . 1 . . . . 58 V H . 16160 1 462 . 1 1 58 58 VAL HA H 1 3.222 0.05 . 1 . . . . 58 V HA . 16160 1 463 . 1 1 58 58 VAL HB H 1 1.938 0.05 . 1 . . . . 58 V HB . 16160 1 464 . 1 1 58 58 VAL C C 13 178.163 0.6 . 1 . . . . 58 V C . 16160 1 465 . 1 1 58 58 VAL CA C 13 68.109 0.6 . 1 . . . . 58 V CA . 16160 1 466 . 1 1 58 58 VAL CB C 13 31.448 0.6 . 1 . . . . 58 V CB . 16160 1 467 . 1 1 58 58 VAL CG1 C 13 23.025 0.6 . 2 . . . . 58 V CG1 . 16160 1 468 . 1 1 58 58 VAL CG2 C 13 24.078 0.6 . 2 . . . . 58 V CG2 . 16160 1 469 . 1 1 58 58 VAL N N 15 119.088 0.05 . 1 . . . . 58 V N . 16160 1 470 . 1 1 59 59 LEU H H 1 8.328 0.05 . 1 . . . . 59 L H . 16160 1 471 . 1 1 59 59 LEU HA H 1 4.082 0.05 . 1 . . . . 59 L HA . 16160 1 472 . 1 1 59 59 LEU HB2 H 1 1.872 0.05 . 2 . . . . 59 L HB2 . 16160 1 473 . 1 1 59 59 LEU HB3 H 1 1.645 0.05 . 2 . . . . 59 L HB3 . 16160 1 474 . 1 1 59 59 LEU C C 13 179.425 0.6 . 1 . . . . 59 L C . 16160 1 475 . 1 1 59 59 LEU CA C 13 58.615 0.6 . 1 . . . . 59 L CA . 16160 1 476 . 1 1 59 59 LEU CB C 13 41.542 0.6 . 1 . . . . 59 L CB . 16160 1 477 . 1 1 59 59 LEU CD1 C 13 24.461 0.6 . 2 . . . . 59 L CD1 . 16160 1 478 . 1 1 59 59 LEU CD2 C 13 24.035 0.6 . 2 . . . . 59 L CD2 . 16160 1 479 . 1 1 59 59 LEU CG C 13 26.741 0.6 . 1 . . . . 59 L CG . 16160 1 480 . 1 1 59 59 LEU N N 15 118.655 0.05 . 1 . . . . 59 L N . 16160 1 481 . 1 1 60 60 ARG H H 1 7.712 0.05 . 1 . . . . 60 R H . 16160 1 482 . 1 1 60 60 ARG HA H 1 3.969 0.05 . 1 . . . . 60 R HA . 16160 1 483 . 1 1 60 60 ARG HB2 H 1 1.947 0.05 . 2 . . . . 60 R HB2 . 16160 1 484 . 1 1 60 60 ARG HB3 H 1 1.786 0.05 . 2 . . . . 60 R HB3 . 16160 1 485 . 1 1 60 60 ARG C C 13 179.790 0.6 . 1 . . . . 60 R C . 16160 1 486 . 1 1 60 60 ARG CA C 13 59.836 0.6 . 1 . . . . 60 R CA . 16160 1 487 . 1 1 60 60 ARG CB C 13 30.705 0.6 . 1 . . . . 60 R CB . 16160 1 488 . 1 1 60 60 ARG CD C 13 43.090 0.6 . 1 . . . . 60 R CD . 16160 1 489 . 1 1 60 60 ARG CG C 13 28.227 0.6 . 1 . . . . 60 R CG . 16160 1 490 . 1 1 60 60 ARG N N 15 120.028 0.05 . 1 . . . . 60 R N . 16160 1 491 . 1 1 61 61 LEU H H 1 8.219 0.05 . 1 . . . . 61 L H . 16160 1 492 . 1 1 61 61 LEU HA H 1 3.931 0.05 . 1 . . . . 61 L HA . 16160 1 493 . 1 1 61 61 LEU HB2 H 1 2.145 0.05 . 2 . . . . 61 L HB2 . 16160 1 494 . 1 1 61 61 LEU HB3 H 1 1.267 0.05 . 2 . . . . 61 L HB3 . 16160 1 495 . 1 1 61 61 LEU C C 13 181.016 0.6 . 1 . . . . 61 L C . 16160 1 496 . 1 1 61 61 LEU CA C 13 57.838 0.6 . 1 . . . . 61 L CA . 16160 1 497 . 1 1 61 61 LEU CB C 13 40.675 0.6 . 1 . . . . 61 L CB . 16160 1 498 . 1 1 61 61 LEU CD1 C 13 21.902 0.6 . 2 . . . . 61 L CD1 . 16160 1 499 . 1 1 61 61 LEU CD2 C 13 21.759 0.6 . 2 . . . . 61 L CD2 . 16160 1 500 . 1 1 61 61 LEU CG C 13 27.021 0.6 . 1 . . . . 61 L CG . 16160 1 501 . 1 1 61 61 LEU N N 15 118.945 0.05 . 1 . . . . 61 L N . 16160 1 502 . 1 1 62 62 LEU H H 1 8.864 0.05 . 1 . . . . 62 L H . 16160 1 503 . 1 1 62 62 LEU HA H 1 3.997 0.05 . 1 . . . . 62 L HA . 16160 1 504 . 1 1 62 62 LEU HB2 H 1 1.268 0.05 . 2 . . . . 62 L QB . 16160 1 505 . 1 1 62 62 LEU HB3 H 1 1.268 0.05 . 2 . . . . 62 L QB . 16160 1 506 . 1 1 62 62 LEU C C 13 173.070 0.6 . 1 . . . . 62 L C . 16160 1 507 . 1 1 62 62 LEU CA C 13 58.408 0.6 . 1 . . . . 62 L CA . 16160 1 508 . 1 1 62 62 LEU CB C 13 40.861 0.6 . 1 . . . . 62 L CB . 16160 1 509 . 1 1 62 62 LEU N N 15 122.258 0.05 . 1 . . . . 62 L N . 16160 1 510 . 1 1 63 63 GLU H H 1 8.545 0.05 . 1 . . . . 63 E H . 16160 1 511 . 1 1 63 63 GLU HA H 1 3.987 0.05 . 1 . . . . 63 E HA . 16160 1 512 . 1 1 63 63 GLU HB2 H 1 2.145 0.05 . 2 . . . . 63 E HB2 . 16160 1 513 . 1 1 63 63 GLU HB3 H 1 2.098 0.05 . 2 . . . . 63 E HB3 . 16160 1 514 . 1 1 63 63 GLU C C 13 178.216 0.6 . 1 . . . . 63 E C . 16160 1 515 . 1 1 63 63 GLU CA C 13 59.315 0.6 . 1 . . . . 63 E CA . 16160 1 516 . 1 1 63 63 GLU CB C 13 29.156 0.6 . 1 . . . . 63 E CB . 16160 1 517 . 1 1 63 63 GLU CG C 13 36.264 0.6 . 1 . . . . 63 E CG . 16160 1 518 . 1 1 63 63 GLU N N 15 122.527 0.05 . 1 . . . . 63 E N . 16160 1 519 . 1 1 64 64 ARG H H 1 7.331 0.05 . 1 . . . . 64 R H . 16160 1 520 . 1 1 64 64 ARG HA H 1 4.262 0.05 . 1 . . . . 64 R HA . 16160 1 521 . 1 1 64 64 ARG HB2 H 1 2.116 0.05 . 2 . . . . 64 R HB2 . 16160 1 522 . 1 1 64 64 ARG HB3 H 1 1.728 0.05 . 2 . . . . 64 R HB3 . 16160 1 523 . 1 1 64 64 ARG C C 13 176.101 0.6 . 1 . . . . 64 R C . 16160 1 524 . 1 1 64 64 ARG CA C 13 56.140 0.6 . 1 . . . . 64 R CA . 16160 1 525 . 1 1 64 64 ARG CB C 13 30.799 0.6 . 1 . . . . 64 R CB . 16160 1 526 . 1 1 64 64 ARG CD C 13 43.659 0.6 . 1 . . . . 64 R CD . 16160 1 527 . 1 1 64 64 ARG CG C 13 27.163 0.6 . 1 . . . . 64 R CG . 16160 1 528 . 1 1 64 64 ARG N N 15 116.319 0.05 . 1 . . . . 64 R N . 16160 1 529 . 1 1 65 65 GLY H H 1 7.594 0.05 . 1 . . . . 65 G H . 16160 1 530 . 1 1 65 65 GLY HA2 H 1 4.328 0.05 . 2 . . . . 65 G HA2 . 16160 1 531 . 1 1 65 65 GLY HA3 H 1 3.591 0.05 . 2 . . . . 65 G HA3 . 16160 1 532 . 1 1 65 65 GLY C C 13 174.635 0.6 . 1 . . . . 65 G C . 16160 1 533 . 1 1 65 65 GLY CA C 13 45.242 0.6 . 1 . . . . 65 G CA . 16160 1 534 . 1 1 65 65 GLY N N 15 105.845 0.05 . 1 . . . . 65 G N . 16160 1 535 . 1 1 66 66 ALA H H 1 7.832 0.05 . 1 . . . . 66 A H . 16160 1 536 . 1 1 66 66 ALA HA H 1 3.676 0.05 . 1 . . . . 66 A HA . 16160 1 537 . 1 1 66 66 ALA HB1 H 1 0.324 0.05 . 2 . . . . 66 A QB . 16160 1 538 . 1 1 66 66 ALA HB2 H 1 0.324 0.05 . 2 . . . . 66 A QB . 16160 1 539 . 1 1 66 66 ALA HB3 H 1 0.324 0.05 . 2 . . . . 66 A QB . 16160 1 540 . 1 1 66 66 ALA C C 13 175.434 0.6 . 1 . . . . 66 A C . 16160 1 541 . 1 1 66 66 ALA CA C 13 52.985 0.6 . 1 . . . . 66 A CA . 16160 1 542 . 1 1 66 66 ALA CB C 13 18.690 0.6 . 1 . . . . 66 A CB . 16160 1 543 . 1 1 66 66 ALA N N 15 123.264 0.05 . 1 . . . . 66 A N . 16160 1 544 . 1 1 67 67 ASP H H 1 7.940 0.05 . 1 . . . . 67 D H . 16160 1 545 . 1 1 67 67 ASP HA H 1 4.384 0.05 . 1 . . . . 67 D HA . 16160 1 546 . 1 1 67 67 ASP HB2 H 1 2.656 0.05 . 2 . . . . 67 D HB2 . 16160 1 547 . 1 1 67 67 ASP HB3 H 1 2.504 0.05 . 2 . . . . 67 D HB3 . 16160 1 548 . 1 1 67 67 ASP C C 13 176.670 0.6 . 1 . . . . 67 D C . 16160 1 549 . 1 1 67 67 ASP CA C 13 51.975 0.6 . 1 . . . . 67 D CA . 16160 1 550 . 1 1 67 67 ASP CB C 13 41.170 0.6 . 1 . . . . 67 D CB . 16160 1 551 . 1 1 67 67 ASP N N 15 120.091 0.05 . 1 . . . . 67 D N . 16160 1 552 . 1 1 68 68 ILE H H 1 8.605 0.05 . 1 . . . . 68 I H . 16160 1 553 . 1 1 68 68 ILE HA H 1 3.704 0.05 . 1 . . . . 68 I HA . 16160 1 554 . 1 1 68 68 ILE HB H 1 1.626 0.05 . 1 . . . . 68 I HB . 16160 1 555 . 1 1 68 68 ILE C C 13 175.283 0.6 . 1 . . . . 68 I C . 16160 1 556 . 1 1 68 68 ILE CA C 13 63.151 0.6 . 1 . . . . 68 I CA . 16160 1 557 . 1 1 68 68 ILE CB C 13 38.507 0.6 . 1 . . . . 68 I CB . 16160 1 558 . 1 1 68 68 ILE CD1 C 13 15.718 0.6 . 1 . . . . 68 I CD1 . 16160 1 559 . 1 1 68 68 ILE CG1 C 13 30.147 0.6 . 1 . . . . 68 I CG1 . 16160 1 560 . 1 1 68 68 ILE CG2 C 13 18.938 0.6 . 1 . . . . 68 I CG2 . 16160 1 561 . 1 1 68 68 ILE N N 15 128.214 0.05 . 1 . . . . 68 I N . 16160 1 562 . 1 1 69 69 ASN H H 1 8.208 0.05 . 1 . . . . 69 N H . 16160 1 563 . 1 1 69 69 ASN HA H 1 4.894 0.05 . 1 . . . . 69 N HA . 16160 1 564 . 1 1 69 69 ASN HB2 H 1 2.939 0.05 . 2 . . . . 69 N HB2 . 16160 1 565 . 1 1 69 69 ASN HB3 H 1 2.599 0.05 . 2 . . . . 69 N HB3 . 16160 1 566 . 1 1 69 69 ASN C C 13 173.941 0.6 . 1 . . . . 69 N C . 16160 1 567 . 1 1 69 69 ASN CA C 13 53.117 0.6 . 1 . . . . 69 N CA . 16160 1 568 . 1 1 69 69 ASN CB C 13 39.189 0.6 . 1 . . . . 69 N CB . 16160 1 569 . 1 1 69 69 ASN N N 15 118.603 0.05 . 1 . . . . 69 N N . 16160 1 570 . 1 1 70 70 TYR H H 1 7.384 0.05 . 1 . . . . 70 Y H . 16160 1 571 . 1 1 70 70 TYR HA H 1 3.855 0.05 . 1 . . . . 70 Y HA . 16160 1 572 . 1 1 70 70 TYR HB2 H 1 3.128 0.05 . 2 . . . . 70 Y HB2 . 16160 1 573 . 1 1 70 70 TYR HB3 H 1 2.703 0.05 . 2 . . . . 70 Y HB3 . 16160 1 574 . 1 1 70 70 TYR C C 13 173.426 0.6 . 1 . . . . 70 Y C . 16160 1 575 . 1 1 70 70 TYR CA C 13 60.231 0.6 . 1 . . . . 70 Y CA . 16160 1 576 . 1 1 70 70 TYR CB C 13 39.314 0.6 . 1 . . . . 70 Y CB . 16160 1 577 . 1 1 70 70 TYR N N 15 121.888 0.05 . 1 . . . . 70 Y N . 16160 1 578 . 1 1 71 71 ALA H H 1 7.313 0.05 . 1 . . . . 71 A H . 16160 1 579 . 1 1 71 71 ALA HA H 1 4.611 0.05 . 1 . . . . 71 A HA . 16160 1 580 . 1 1 71 71 ALA HB1 H 1 0.654 0.05 . 2 . . . . 71 A QB . 16160 1 581 . 1 1 71 71 ALA HB2 H 1 0.654 0.05 . 2 . . . . 71 A QB . 16160 1 582 . 1 1 71 71 ALA HB3 H 1 0.654 0.05 . 2 . . . . 71 A QB . 16160 1 583 . 1 1 71 71 ALA C C 13 175.897 0.6 . 1 . . . . 71 A C . 16160 1 584 . 1 1 71 71 ALA CA C 13 48.813 0.6 . 1 . . . . 71 A CA . 16160 1 585 . 1 1 71 71 ALA CB C 13 21.353 0.6 . 1 . . . . 71 A CB . 16160 1 586 . 1 1 71 71 ALA N N 15 129.104 0.05 . 1 . . . . 71 A N . 16160 1 587 . 1 1 72 72 ASN H H 1 7.903 0.05 . 1 . . . . 72 N H . 16160 1 588 . 1 1 72 72 ASN C C 13 174.048 0.6 . 1 . . . . 72 N C . 16160 1 589 . 1 1 72 72 ASN CA C 13 51.053 0.6 . 1 . . . . 72 N CA . 16160 1 590 . 1 1 72 72 ASN CB C 13 38.384 0.6 . 1 . . . . 72 N CB . 16160 1 591 . 1 1 72 72 ASN N N 15 118.533 0.05 . 1 . . . . 72 N N . 16160 1 592 . 1 1 74 74 ASP H H 1 7.210 0.05 . 1 . . . . 74 D H . 16160 1 593 . 1 1 74 74 ASP HA H 1 4.629 0.05 . 1 . . . . 74 D HA . 16160 1 594 . 1 1 74 74 ASP HB2 H 1 2.766 0.05 . 2 . . . . 74 D HB2 . 16160 1 595 . 1 1 74 74 ASP HB3 H 1 2.503 0.05 . 2 . . . . 74 D HB3 . 16160 1 596 . 1 1 74 74 ASP C C 13 176.323 0.6 . 1 . . . . 74 D C . 16160 1 597 . 1 1 74 74 ASP CA C 13 54.434 0.6 . 1 . . . . 74 D CA . 16160 1 598 . 1 1 74 74 ASP CB C 13 41.356 0.6 . 1 . . . . 74 D CB . 16160 1 599 . 1 1 74 74 ASP N N 15 118.743 0.05 . 1 . . . . 74 D N . 16160 1 600 . 1 1 75 75 GLY H H 1 8.381 0.05 . 1 . . . . 75 G H . 16160 1 601 . 1 1 75 75 GLY HA2 H 1 4.082 0.05 . 2 . . . . 75 G HA2 . 16160 1 602 . 1 1 75 75 GLY HA3 H 1 3.449 0.05 . 2 . . . . 75 G HA3 . 16160 1 603 . 1 1 75 75 GLY C C 13 174.039 0.6 . 1 . . . . 75 G C . 16160 1 604 . 1 1 75 75 GLY CA C 13 45.080 0.6 . 1 . . . . 75 G CA . 16160 1 605 . 1 1 75 75 GLY N N 15 108.930 0.05 . 1 . . . . 75 G N . 16160 1 606 . 1 1 76 76 LEU H H 1 7.809 0.05 . 1 . . . . 76 L H . 16160 1 607 . 1 1 76 76 LEU HA H 1 4.309 0.05 . 1 . . . . 76 L HA . 16160 1 608 . 1 1 76 76 LEU HB2 H 1 1.550 0.05 . 2 . . . . 76 L HB2 . 16160 1 609 . 1 1 76 76 LEU HB3 H 1 1.399 0.05 . 2 . . . . 76 L HB3 . 16160 1 610 . 1 1 76 76 LEU C C 13 175.941 0.6 . 1 . . . . 76 L C . 16160 1 611 . 1 1 76 76 LEU CA C 13 55.510 0.6 . 1 . . . . 76 L CA . 16160 1 612 . 1 1 76 76 LEU CB C 13 42.904 0.6 . 1 . . . . 76 L CB . 16160 1 613 . 1 1 76 76 LEU CD1 C 13 24.512 0.6 . 2 . . . . 76 L CD1 . 16160 1 614 . 1 1 76 76 LEU CD2 C 13 24.140 0.6 . 2 . . . . 76 L CD2 . 16160 1 615 . 1 1 76 76 LEU CG C 13 26.617 0.6 . 1 . . . . 76 L CG . 16160 1 616 . 1 1 76 76 LEU N N 15 124.243 0.05 . 1 . . . . 76 L N . 16160 1 617 . 1 1 77 77 THR H H 1 7.523 0.05 . 1 . . . . 77 T H . 16160 1 618 . 1 1 77 77 THR HA H 1 5.045 0.05 . 1 . . . . 77 T HA . 16160 1 619 . 1 1 77 77 THR HB H 1 4.866 0.05 . 1 . . . . 77 T HB . 16160 1 620 . 1 1 77 77 THR C C 13 175.381 0.6 . 1 . . . . 77 T C . 16160 1 621 . 1 1 77 77 THR CA C 13 58.697 0.6 . 1 . . . . 77 T CA . 16160 1 622 . 1 1 77 77 THR CB C 13 72.073 0.6 . 1 . . . . 77 T CB . 16160 1 623 . 1 1 77 77 THR CG2 C 13 21.601 0.6 . 1 . . . . 77 T CG2 . 16160 1 624 . 1 1 77 77 THR N N 15 114.505 0.05 . 1 . . . . 77 T N . 16160 1 625 . 1 1 78 78 ALA H H 1 10.435 0.05 . 1 . . . . 78 A H . 16160 1 626 . 1 1 78 78 ALA HA H 1 3.940 0.05 . 1 . . . . 78 A HA . 16160 1 627 . 1 1 78 78 ALA HB1 H 1 1.353 0.05 . 2 . . . . 78 A QB . 16160 1 628 . 1 1 78 78 ALA HB2 H 1 1.353 0.05 . 2 . . . . 78 A QB . 16160 1 629 . 1 1 78 78 ALA HB3 H 1 1.353 0.05 . 2 . . . . 78 A QB . 16160 1 630 . 1 1 78 78 ALA C C 13 181.079 0.6 . 1 . . . . 78 A C . 16160 1 631 . 1 1 78 78 ALA CA C 13 55.378 0.6 . 1 . . . . 78 A CA . 16160 1 632 . 1 1 78 78 ALA CB C 13 20.115 0.6 . 1 . . . . 78 A CB . 16160 1 633 . 1 1 78 78 ALA N N 15 125.544 0.05 . 1 . . . . 78 A N . 16160 1 634 . 1 1 79 79 LEU H H 1 9.170 0.05 . 1 . . . . 79 L H . 16160 1 635 . 1 1 79 79 LEU HA H 1 3.921 0.05 . 1 . . . . 79 L HA . 16160 1 636 . 1 1 79 79 LEU HB2 H 1 1.212 0.05 . 2 . . . . 79 L QB . 16160 1 637 . 1 1 79 79 LEU HB3 H 1 1.212 0.05 . 2 . . . . 79 L QB . 16160 1 638 . 1 1 79 79 LEU C C 13 178.581 0.6 . 1 . . . . 79 L C . 16160 1 639 . 1 1 79 79 LEU CA C 13 58.035 0.6 . 1 . . . . 79 L CA . 16160 1 640 . 1 1 79 79 LEU CB C 13 41.418 0.6 . 1 . . . . 79 L CB . 16160 1 641 . 1 1 79 79 LEU CD1 C 13 18.690 0.6 . 2 . . . . 79 L CD1 . 16160 1 642 . 1 1 79 79 LEU CD2 C 13 18.257 0.6 . 2 . . . . 79 L CD2 . 16160 1 643 . 1 1 79 79 LEU CG C 13 25.315 0.6 . 1 . . . . 79 L CG . 16160 1 644 . 1 1 79 79 LEU N N 15 120.577 0.05 . 1 . . . . 79 L N . 16160 1 645 . 1 1 80 80 HIS H H 1 7.921 0.05 . 1 . . . . 80 H H . 16160 1 646 . 1 1 80 80 HIS HA H 1 4.261 0.05 . 1 . . . . 80 H HA . 16160 1 647 . 1 1 80 80 HIS HB2 H 1 2.931 0.05 . 2 . . . . 80 H QB . 16160 1 648 . 1 1 80 80 HIS HB3 H 1 2.931 0.05 . 2 . . . . 80 H QB . 16160 1 649 . 1 1 80 80 HIS C C 13 177.977 0.6 . 1 . . . . 80 H C . 16160 1 650 . 1 1 80 80 HIS CA C 13 58.848 0.6 . 1 . . . . 80 H CA . 16160 1 651 . 1 1 80 80 HIS CB C 13 30.705 0.6 . 1 . . . . 80 H CB . 16160 1 652 . 1 1 80 80 HIS N N 15 120.486 0.05 . 1 . . . . 80 H N . 16160 1 653 . 1 1 81 81 GLN H H 1 8.451 0.05 . 1 . . . . 81 Q H . 16160 1 654 . 1 1 81 81 GLN HA H 1 3.714 0.05 . 1 . . . . 81 Q HA . 16160 1 655 . 1 1 81 81 GLN HB2 H 1 1.759 0.05 . 2 . . . . 81 Q QB . 16160 1 656 . 1 1 81 81 GLN HB3 H 1 1.759 0.05 . 2 . . . . 81 Q QB . 16160 1 657 . 1 1 81 81 GLN C C 13 176.937 0.6 . 1 . . . . 81 Q C . 16160 1 658 . 1 1 81 81 GLN CA C 13 58.848 0.6 . 1 . . . . 81 Q CA . 16160 1 659 . 1 1 81 81 GLN CB C 13 29.280 0.6 . 1 . . . . 81 Q CB . 16160 1 660 . 1 1 81 81 GLN CG C 13 36.216 0.6 . 1 . . . . 81 Q CG . 16160 1 661 . 1 1 81 81 GLN N N 15 118.675 0.05 . 1 . . . . 81 Q N . 16160 1 662 . 1 1 82 82 ALA H H 1 8.293 0.05 . 1 . . . . 82 A H . 16160 1 663 . 1 1 82 82 ALA HA H 1 4.190 0.05 . 1 . . . . 82 A HA . 16160 1 664 . 1 1 82 82 ALA HB1 H 1 1.127 0.05 . 2 . . . . 82 A QB . 16160 1 665 . 1 1 82 82 ALA HB2 H 1 1.127 0.05 . 2 . . . . 82 A QB . 16160 1 666 . 1 1 82 82 ALA HB3 H 1 1.127 0.05 . 2 . . . . 82 A QB . 16160 1 667 . 1 1 82 82 ALA C C 13 179.096 0.6 . 1 . . . . 82 A C . 16160 1 668 . 1 1 82 82 ALA CA C 13 55.104 0.6 . 1 . . . . 82 A CA . 16160 1 669 . 1 1 82 82 ALA CB C 13 18.009 0.6 . 1 . . . . 82 A CB . 16160 1 670 . 1 1 82 82 ALA N N 15 120.582 0.05 . 1 . . . . 82 A N . 16160 1 671 . 1 1 83 83 SER H H 1 7.987 0.05 . 1 . . . . 83 S H . 16160 1 672 . 1 1 83 83 SER HA H 1 4.186 0.05 . 1 . . . . 83 S HA . 16160 1 673 . 1 1 83 83 SER HB2 H 1 3.412 0.05 . 2 . . . . 83 S QB . 16160 1 674 . 1 1 83 83 SER HB3 H 1 3.412 0.05 . 2 . . . . 83 S QB . 16160 1 675 . 1 1 83 83 SER C C 13 178.599 0.6 . 1 . . . . 83 S C . 16160 1 676 . 1 1 83 83 SER CA C 13 61.812 0.6 . 1 . . . . 83 S CA . 16160 1 677 . 1 1 83 83 SER CB C 13 62.721 0.6 . 1 . . . . 83 S CB . 16160 1 678 . 1 1 83 83 SER N N 15 113.679 0.05 . 1 . . . . 83 S N . 16160 1 679 . 1 1 84 84 ILE H H 1 8.260 0.05 . 1 . . . . 84 I H . 16160 1 680 . 1 1 84 84 ILE HA H 1 3.836 0.05 . 1 . . . . 84 I HA . 16160 1 681 . 1 1 84 84 ILE HB H 1 1.815 0.05 . 1 . . . . 84 I HB . 16160 1 682 . 1 1 84 84 ILE C C 13 178.003 0.6 . 1 . . . . 84 I C . 16160 1 683 . 1 1 84 84 ILE CA C 13 64.641 0.6 . 1 . . . . 84 I CA . 16160 1 684 . 1 1 84 84 ILE CB C 13 37.517 0.6 . 1 . . . . 84 I CB . 16160 1 685 . 1 1 84 84 ILE CD1 C 13 12.872 0.6 . 1 . . . . 84 I CD1 . 16160 1 686 . 1 1 84 84 ILE CG1 C 13 24.871 0.6 . 1 . . . . 84 I CG1 . 16160 1 687 . 1 1 84 84 ILE CG2 C 13 17.067 0.6 . 1 . . . . 84 I CG2 . 16160 1 688 . 1 1 84 84 ILE N N 15 124.658 0.05 . 1 . . . . 84 I N . 16160 1 689 . 1 1 85 85 ASP H H 1 7.830 0.05 . 1 . . . . 85 D H . 16160 1 690 . 1 1 85 85 ASP HA H 1 4.422 0.05 . 1 . . . . 85 D HA . 16160 1 691 . 1 1 85 85 ASP HB2 H 1 2.684 0.05 . 2 . . . . 85 D HB2 . 16160 1 692 . 1 1 85 85 ASP HB3 H 1 2.552 0.05 . 2 . . . . 85 D HB3 . 16160 1 693 . 1 1 85 85 ASP C C 13 175.434 0.6 . 1 . . . . 85 D C . 16160 1 694 . 1 1 85 85 ASP CA C 13 54.919 0.6 . 1 . . . . 85 D CA . 16160 1 695 . 1 1 85 85 ASP CB C 13 39.808 0.6 . 1 . . . . 85 D CB . 16160 1 696 . 1 1 85 85 ASP N N 15 119.091 0.05 . 1 . . . . 85 D N . 16160 1 697 . 1 1 86 86 ASP H H 1 7.890 0.05 . 1 . . . . 86 D H . 16160 1 698 . 1 1 86 86 ASP HA H 1 4.186 0.05 . 1 . . . . 86 D HA . 16160 1 699 . 1 1 86 86 ASP HB2 H 1 3.052 0.05 . 2 . . . . 86 D HB2 . 16160 1 700 . 1 1 86 86 ASP HB3 H 1 2.363 0.05 . 2 . . . . 86 D HB3 . 16160 1 701 . 1 1 86 86 ASP C C 13 174.901 0.6 . 1 . . . . 86 D C . 16160 1 702 . 1 1 86 86 ASP CA C 13 55.049 0.6 . 1 . . . . 86 D CA . 16160 1 703 . 1 1 86 86 ASP CB C 13 39.808 0.6 . 1 . . . . 86 D CB . 16160 1 704 . 1 1 86 86 ASP N N 15 119.769 0.05 . 1 . . . . 86 D N . 16160 1 705 . 1 1 87 87 ASN H H 1 8.328 0.05 . 1 . . . . 87 N H . 16160 1 706 . 1 1 87 87 ASN HA H 1 4.819 0.05 . 1 . . . . 87 N HA . 16160 1 707 . 1 1 87 87 ASN HB2 H 1 3.071 0.05 . 2 . . . . 87 N HB2 . 16160 1 708 . 1 1 87 87 ASN HB3 H 1 2.467 0.05 . 2 . . . . 87 N HB3 . 16160 1 709 . 1 1 87 87 ASN C C 13 175.488 0.6 . 1 . . . . 87 N C . 16160 1 710 . 1 1 87 87 ASN CA C 13 51.141 0.6 . 1 . . . . 87 N CA . 16160 1 711 . 1 1 87 87 ASN CB C 13 36.681 0.6 . 1 . . . . 87 N CB . 16160 1 712 . 1 1 87 87 ASN N N 15 116.496 0.05 . 1 . . . . 87 N N . 16160 1 713 . 1 1 88 88 VAL H H 1 7.642 0.05 . 1 . . . . 88 V H . 16160 1 714 . 1 1 88 88 VAL HA H 1 3.525 0.05 . 1 . . . . 88 V HA . 16160 1 715 . 1 1 88 88 VAL HB H 1 2.013 0.05 . 1 . . . . 88 V HB . 16160 1 716 . 1 1 88 88 VAL C C 13 178.323 0.6 . 1 . . . . 88 V C . 16160 1 717 . 1 1 88 88 VAL CA C 13 65.818 0.6 . 1 . . . . 88 V CA . 16160 1 718 . 1 1 88 88 VAL CB C 13 31.757 0.6 . 1 . . . . 88 V CB . 16160 1 719 . 1 1 88 88 VAL CG1 C 13 21.262 0.6 . 2 . . . . 88 V CG1 . 16160 1 720 . 1 1 88 88 VAL CG2 C 13 20.906 0.6 . 2 . . . . 88 V CG2 . 16160 1 721 . 1 1 88 88 VAL N N 15 121.409 0.05 . 1 . . . . 88 V N . 16160 1 722 . 1 1 89 89 ASP H H 1 8.558 0.05 . 1 . . . . 89 D H . 16160 1 723 . 1 1 89 89 ASP HA H 1 4.403 0.05 . 1 . . . . 89 D HA . 16160 1 724 . 1 1 89 89 ASP HB2 H 1 2.392 0.05 . 2 . . . . 89 D QB . 16160 1 725 . 1 1 89 89 ASP HB3 H 1 2.392 0.05 . 2 . . . . 89 D QB . 16160 1 726 . 1 1 89 89 ASP C C 13 179.416 0.6 . 1 . . . . 89 D C . 16160 1 727 . 1 1 89 89 ASP CA C 13 57.442 0.6 . 1 . . . . 89 D CA . 16160 1 728 . 1 1 89 89 ASP CB C 13 39.994 0.6 . 1 . . . . 89 D CB . 16160 1 729 . 1 1 89 89 ASP N N 15 120.819 0.05 . 1 . . . . 89 D N . 16160 1 730 . 1 1 90 90 MET H H 1 7.535 0.05 . 1 . . . . 90 M H . 16160 1 731 . 1 1 90 90 MET HA H 1 4.139 0.05 . 1 . . . . 90 M HA . 16160 1 732 . 1 1 90 90 MET HB2 H 1 1.958 0.05 . 2 . . . . 90 M QB . 16160 1 733 . 1 1 90 90 MET HB3 H 1 1.958 0.05 . 2 . . . . 90 M QB . 16160 1 734 . 1 1 90 90 MET C C 13 178.039 0.6 . 1 . . . . 90 M C . 16160 1 735 . 1 1 90 90 MET CA C 13 55.248 0.6 . 1 . . . . 90 M CA . 16160 1 736 . 1 1 90 90 MET CB C 13 29.749 0.6 . 1 . . . . 90 M CB . 16160 1 737 . 1 1 90 90 MET CG C 13 31.501 0.6 . 1 . . . . 90 M CG . 16160 1 738 . 1 1 90 90 MET N N 15 120.787 0.05 . 1 . . . . 90 M N . 16160 1 739 . 1 1 91 91 VAL H H 1 8.344 0.05 . 1 . . . . 91 V H . 16160 1 740 . 1 1 91 91 VAL HA H 1 3.288 0.05 . 1 . . . . 91 V HA . 16160 1 741 . 1 1 91 91 VAL HB H 1 2.032 0.05 . 1 . . . . 91 V HB . 16160 1 742 . 1 1 91 91 VAL C C 13 176.962 0.6 . 1 . . . . 91 V C . 16160 1 743 . 1 1 91 91 VAL CA C 13 68.109 0.6 . 1 . . . . 91 V CA . 16160 1 744 . 1 1 91 91 VAL CB C 13 31.724 0.6 . 1 . . . . 91 V CB . 16160 1 745 . 1 1 91 91 VAL CG1 C 13 22.902 0.6 . 2 . . . . 91 V CG1 . 16160 1 746 . 1 1 91 91 VAL CG2 C 13 20.796 0.6 . 2 . . . . 91 V CG2 . 16160 1 747 . 1 1 91 91 VAL N N 15 121.538 0.05 . 1 . . . . 91 V N . 16160 1 748 . 1 1 92 92 LYS H H 1 7.665 0.05 . 1 . . . . 92 K H . 16160 1 749 . 1 1 92 92 LYS HA H 1 3.676 0.05 . 1 . . . . 92 K HA . 16160 1 750 . 1 1 92 92 LYS HB2 H 1 1.599 0.05 . 2 . . . . 92 K QB . 16160 1 751 . 1 1 92 92 LYS HB3 H 1 1.599 0.05 . 2 . . . . 92 K QB . 16160 1 752 . 1 1 92 92 LYS C C 13 178.528 0.6 . 1 . . . . 92 K C . 16160 1 753 . 1 1 92 92 LYS CA C 13 59.841 0.6 . 1 . . . . 92 K CA . 16160 1 754 . 1 1 92 92 LYS CB C 13 32.754 0.6 . 1 . . . . 92 K CB . 16160 1 755 . 1 1 92 92 LYS CD C 13 29.652 0.6 . 1 . . . . 92 K CD . 16160 1 756 . 1 1 92 92 LYS CE C 13 41.790 0.6 . 1 . . . . 92 K CE . 16160 1 757 . 1 1 92 92 LYS CG C 13 28.289 0.6 . 1 . . . . 92 K CG . 16160 1 758 . 1 1 92 92 LYS N N 15 116.461 0.05 . 1 . . . . 92 K N . 16160 1 759 . 1 1 93 93 PHE H H 1 7.830 0.05 . 1 . . . . 93 F H . 16160 1 760 . 1 1 93 93 PHE HA H 1 4.167 0.05 . 1 . . . . 93 F HA . 16160 1 761 . 1 1 93 93 PHE HB2 H 1 3.006 0.05 . 2 . . . . 93 F QB . 16160 1 762 . 1 1 93 93 PHE HB3 H 1 3.006 0.05 . 2 . . . . 93 F QB . 16160 1 763 . 1 1 93 93 PHE C C 13 178.225 0.6 . 1 . . . . 93 F C . 16160 1 764 . 1 1 93 93 PHE CA C 13 61.285 0.6 . 1 . . . . 93 F CA . 16160 1 765 . 1 1 93 93 PHE CB C 13 39.808 0.6 . 1 . . . . 93 F CB . 16160 1 766 . 1 1 93 93 PHE N N 15 119.091 0.05 . 1 . . . . 93 F N . 16160 1 767 . 1 1 94 94 LEU H H 1 9.003 0.05 . 1 . . . . 94 L H . 16160 1 768 . 1 1 94 94 LEU HA H 1 3.817 0.05 . 1 . . . . 94 L HA . 16160 1 769 . 1 1 94 94 LEU HB2 H 1 1.975 0.05 . 2 . . . . 94 L HB2 . 16160 1 770 . 1 1 94 94 LEU HB3 H 1 1.125 0.05 . 2 . . . . 94 L HB3 . 16160 1 771 . 1 1 94 94 LEU C C 13 179.816 0.6 . 1 . . . . 94 L C . 16160 1 772 . 1 1 94 94 LEU CA C 13 58.189 0.6 . 1 . . . . 94 L CA . 16160 1 773 . 1 1 94 94 LEU CB C 13 40.427 0.6 . 1 . . . . 94 L CB . 16160 1 774 . 1 1 94 94 LEU CD1 C 13 22.186 0.6 . 2 . . . . 94 L CD1 . 16160 1 775 . 1 1 94 94 LEU CD2 C 13 21.831 0.6 . 2 . . . . 94 L CD2 . 16160 1 776 . 1 1 94 94 LEU CG C 13 26.741 0.6 . 1 . . . . 94 L CG . 16160 1 777 . 1 1 94 94 LEU N N 15 121.532 0.05 . 1 . . . . 94 L N . 16160 1 778 . 1 1 95 95 VAL H H 1 8.692 0.05 . 1 . . . . 95 V H . 16160 1 779 . 1 1 95 95 VAL HA H 1 4.110 0.05 . 1 . . . . 95 V HA . 16160 1 780 . 1 1 95 95 VAL HB H 1 2.164 0.05 . 1 . . . . 95 V HB . 16160 1 781 . 1 1 95 95 VAL C C 13 181.203 0.6 . 1 . . . . 95 V C . 16160 1 782 . 1 1 95 95 VAL CA C 13 67.180 0.6 . 1 . . . . 95 V CA . 16160 1 783 . 1 1 95 95 VAL CB C 13 31.695 0.6 . 1 . . . . 95 V CB . 16160 1 784 . 1 1 95 95 VAL CG1 C 13 23.521 0.6 . 2 . . . . 95 V CG1 . 16160 1 785 . 1 1 95 95 VAL CG2 C 13 21.168 0.6 . 2 . . . . 95 V CG2 . 16160 1 786 . 1 1 95 95 VAL N N 15 121.694 0.05 . 1 . . . . 95 V N . 16160 1 787 . 1 1 96 96 GLU H H 1 8.279 0.05 . 1 . . . . 96 E H . 16160 1 788 . 1 1 96 96 GLU HA H 1 3.940 0.05 . 1 . . . . 96 E HA . 16160 1 789 . 1 1 96 96 GLU HB2 H 1 2.042 0.05 . 2 . . . . 96 E HB2 . 16160 1 790 . 1 1 96 96 GLU HB3 H 1 1.834 0.05 . 2 . . . . 96 E HB3 . 16160 1 791 . 1 1 96 96 GLU C C 13 177.221 0.6 . 1 . . . . 96 E C . 16160 1 792 . 1 1 96 96 GLU CA C 13 59.068 0.6 . 1 . . . . 96 E CA . 16160 1 793 . 1 1 96 96 GLU CB C 13 28.847 0.6 . 1 . . . . 96 E CB . 16160 1 794 . 1 1 96 96 GLU CG C 13 36.407 0.6 . 1 . . . . 96 E CG . 16160 1 795 . 1 1 96 96 GLU N N 15 120.978 0.05 . 1 . . . . 96 E N . 16160 1 796 . 1 1 97 97 ASN H H 1 7.175 0.05 . 1 . . . . 97 N H . 16160 1 797 . 1 1 97 97 ASN HA H 1 4.501 0.05 . 1 . . . . 97 N HA . 16160 1 798 . 1 1 97 97 ASN HB2 H 1 2.552 0.05 . 2 . . . . 97 N HB2 . 16160 1 799 . 1 1 97 97 ASN HB3 H 1 1.869 0.05 . 2 . . . . 97 N HB3 . 16160 1 800 . 1 1 97 97 ASN C C 13 173.275 0.6 . 1 . . . . 97 N C . 16160 1 801 . 1 1 97 97 ASN CA C 13 54.172 0.6 . 1 . . . . 97 N CA . 16160 1 802 . 1 1 97 97 ASN CB C 13 39.782 0.6 . 1 . . . . 97 N CB . 16160 1 803 . 1 1 97 97 ASN N N 15 115.376 0.05 . 1 . . . . 97 N N . 16160 1 804 . 1 1 98 98 GLY H H 1 7.433 0.05 . 1 . . . . 98 G H . 16160 1 805 . 1 1 98 98 GLY HA2 H 1 3.969 0.05 . 2 . . . . 98 G HA2 . 16160 1 806 . 1 1 98 98 GLY HA3 H 1 3.817 0.05 . 2 . . . . 98 G HA3 . 16160 1 807 . 1 1 98 98 GLY C C 13 174.759 0.6 . 1 . . . . 98 G C . 16160 1 808 . 1 1 98 98 GLY CA C 13 45.761 0.6 . 1 . . . . 98 G CA . 16160 1 809 . 1 1 98 98 GLY N N 15 104.790 0.05 . 1 . . . . 98 G N . 16160 1 810 . 1 1 99 99 ALA H H 1 8.269 0.05 . 1 . . . . 99 A H . 16160 1 811 . 1 1 99 99 ALA HA H 1 4.365 0.05 . 1 . . . . 99 A HA . 16160 1 812 . 1 1 99 99 ALA HB1 H 1 0.956 0.05 . 2 . . . . 99 A QB . 16160 1 813 . 1 1 99 99 ALA HB2 H 1 0.956 0.05 . 2 . . . . 99 A QB . 16160 1 814 . 1 1 99 99 ALA HB3 H 1 0.956 0.05 . 2 . . . . 99 A QB . 16160 1 815 . 1 1 99 99 ALA C C 13 176.661 0.6 . 1 . . . . 99 A C . 16160 1 816 . 1 1 99 99 ALA CA C 13 52.441 0.6 . 1 . . . . 99 A CA . 16160 1 817 . 1 1 99 99 ALA CB C 13 20.734 0.6 . 1 . . . . 99 A CB . 16160 1 818 . 1 1 99 99 ALA N N 15 124.475 0.05 . 1 . . . . 99 A N . 16160 1 819 . 1 1 100 100 ASN H H 1 8.599 0.05 . 1 . . . . 100 N H . 16160 1 820 . 1 1 100 100 ASN C C 13 179.079 0.6 . 1 . . . . 100 N C . 16160 1 821 . 1 1 100 100 ASN CA C 13 54.733 0.6 . 1 . . . . 100 N CA . 16160 1 822 . 1 1 100 100 ASN CB C 13 41.232 0.6 . 1 . . . . 100 N CB . 16160 1 823 . 1 1 100 100 ASN N N 15 125.835 0.05 . 1 . . . . 100 N N . 16160 1 stop_ save_