data_18511 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18511 _Entry.Title ; Solution NMR Structure of Ig like domain (1277-1357) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-08 _Entry.Accession_date 2012-06-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 'Surya V.S.R.K' Pulavarti . . . 18511 2 Alex Eletsky . . . 18511 3 Bharatwaj Satyamoorthy . . . 18511 4 Dinesh Sukumaran . K. . 18511 5 Dan Lee . . . 18511 6 Eitan Kohan . . . 18511 7 Haleema Janjua . . . 18511 8 Rong Xiao . . . 18511 9 Thomas Acton . B. . 18511 10 John Everett . K. . 18511 11 Gaetano Montelione . T. . 18511 12 Thomas Szyperski . . . 18511 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 PSI:Biology 'Northeast Structural Genomics Consortium' . 18511 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 18511 'Protein NMR' . 18511 'Protein Structure Initiative' . 18511 PSI-Biology . 18511 'Structural Genomics' . 18511 'Target HR8578D' . 18511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 542 18511 '13C chemical shifts' 332 18511 '15N chemical shifts' 79 18511 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-06-24 2012-06-08 update author 'update chemical shifts' 18511 1 . . 2012-08-21 2012-06-08 original author 'original release' 18511 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18511 _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 NMR Structure of Ig like domain (1277-1357) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578D' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 'Surya V.S.R.K' Pulavarti . . . 18511 1 2 Alex Eletsky . . . 18511 1 3 Bharatwaj Satyamoorthy . . . 18511 1 4 Dinesh Sukumaran . K. . 18511 1 5 Dan Lee . . . 18511 1 6 Eitan Kohan . . . 18511 1 7 Haleema Janjua . . . 18511 1 8 Rong Xiao . . . 18511 1 9 Thomas Acton . B. . 18511 1 10 John Everett . K. . 18511 1 11 Gaetano Montelione . T. . 18511 1 12 Thomas Szyperski . . . 18511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18511 _Assembly.ID 1 _Assembly.Name HR8578D _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 HR8578D 1 $HR8578D A . yes native no no . . . 18511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR8578D _Entity.Sf_category entity _Entity.Sf_framecode HR8578D _Entity.Entry_ID 18511 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR8578D _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SHMTRVRSTPGGDLELVVHL SGPGGPVRWYKDGERLASQG RVQLEQAGARQVLRVQGARS GDAGEYLCDAPQDSRIFLVS VEEP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8888.005 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 yes UNP O75147 . "Obscurin like 1 human" . . . . . . . . . . . . . . 18511 1 2 yes NCBI 23363 . "Obscurin like 1 human" . . . . . . . . . . . . . . 18511 1 3 no PDB 2LU7 . "Solution Nmr Structure Of Ig Like Domain (1277-1357) Of Obscurin-Like Protein 1 From Homo Sapiens, Northeast Structural Genomic" . . . . . 100.00 84 100.00 100.00 6.92e-52 . . . . 18511 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 -1 SER . 18511 1 2 0 HIS . 18511 1 3 1 MET . 18511 1 4 2 THR . 18511 1 5 3 ARG . 18511 1 6 4 VAL . 18511 1 7 5 ARG . 18511 1 8 6 SER . 18511 1 9 7 THR . 18511 1 10 8 PRO . 18511 1 11 9 GLY . 18511 1 12 10 GLY . 18511 1 13 11 ASP . 18511 1 14 12 LEU . 18511 1 15 13 GLU . 18511 1 16 14 LEU . 18511 1 17 15 VAL . 18511 1 18 16 VAL . 18511 1 19 17 HIS . 18511 1 20 18 LEU . 18511 1 21 19 SER . 18511 1 22 20 GLY . 18511 1 23 21 PRO . 18511 1 24 22 GLY . 18511 1 25 23 GLY . 18511 1 26 24 PRO . 18511 1 27 25 VAL . 18511 1 28 26 ARG . 18511 1 29 27 TRP . 18511 1 30 28 TYR . 18511 1 31 29 LYS . 18511 1 32 30 ASP . 18511 1 33 31 GLY . 18511 1 34 32 GLU . 18511 1 35 33 ARG . 18511 1 36 34 LEU . 18511 1 37 35 ALA . 18511 1 38 36 SER . 18511 1 39 37 GLN . 18511 1 40 38 GLY . 18511 1 41 39 ARG . 18511 1 42 40 VAL . 18511 1 43 41 GLN . 18511 1 44 42 LEU . 18511 1 45 43 GLU . 18511 1 46 44 GLN . 18511 1 47 45 ALA . 18511 1 48 46 GLY . 18511 1 49 47 ALA . 18511 1 50 48 ARG . 18511 1 51 49 GLN . 18511 1 52 50 VAL . 18511 1 53 51 LEU . 18511 1 54 52 ARG . 18511 1 55 53 VAL . 18511 1 56 54 GLN . 18511 1 57 55 GLY . 18511 1 58 56 ALA . 18511 1 59 57 ARG . 18511 1 60 58 SER . 18511 1 61 59 GLY . 18511 1 62 60 ASP . 18511 1 63 61 ALA . 18511 1 64 62 GLY . 18511 1 65 63 GLU . 18511 1 66 64 TYR . 18511 1 67 65 LEU . 18511 1 68 66 CYS . 18511 1 69 67 ASP . 18511 1 70 68 ALA . 18511 1 71 69 PRO . 18511 1 72 70 GLN . 18511 1 73 71 ASP . 18511 1 74 72 SER . 18511 1 75 73 ARG . 18511 1 76 74 ILE . 18511 1 77 75 PHE . 18511 1 78 76 LEU . 18511 1 79 77 VAL . 18511 1 80 78 SER . 18511 1 81 79 VAL . 18511 1 82 80 GLU . 18511 1 83 81 GLU . 18511 1 84 82 PRO . 18511 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 . SER 1 1 18511 1 . HIS 2 2 18511 1 . MET 3 3 18511 1 . THR 4 4 18511 1 . ARG 5 5 18511 1 . VAL 6 6 18511 1 . ARG 7 7 18511 1 . SER 8 8 18511 1 . THR 9 9 18511 1 . PRO 10 10 18511 1 . GLY 11 11 18511 1 . GLY 12 12 18511 1 . ASP 13 13 18511 1 . LEU 14 14 18511 1 . GLU 15 15 18511 1 . LEU 16 16 18511 1 . VAL 17 17 18511 1 . VAL 18 18 18511 1 . HIS 19 19 18511 1 . LEU 20 20 18511 1 . SER 21 21 18511 1 . GLY 22 22 18511 1 . PRO 23 23 18511 1 . GLY 24 24 18511 1 . GLY 25 25 18511 1 . PRO 26 26 18511 1 . VAL 27 27 18511 1 . ARG 28 28 18511 1 . TRP 29 29 18511 1 . TYR 30 30 18511 1 . LYS 31 31 18511 1 . ASP 32 32 18511 1 . GLY 33 33 18511 1 . GLU 34 34 18511 1 . ARG 35 35 18511 1 . LEU 36 36 18511 1 . ALA 37 37 18511 1 . SER 38 38 18511 1 . GLN 39 39 18511 1 . GLY 40 40 18511 1 . ARG 41 41 18511 1 . VAL 42 42 18511 1 . GLN 43 43 18511 1 . LEU 44 44 18511 1 . GLU 45 45 18511 1 . GLN 46 46 18511 1 . ALA 47 47 18511 1 . GLY 48 48 18511 1 . ALA 49 49 18511 1 . ARG 50 50 18511 1 . GLN 51 51 18511 1 . VAL 52 52 18511 1 . LEU 53 53 18511 1 . ARG 54 54 18511 1 . VAL 55 55 18511 1 . GLN 56 56 18511 1 . GLY 57 57 18511 1 . ALA 58 58 18511 1 . ARG 59 59 18511 1 . SER 60 60 18511 1 . GLY 61 61 18511 1 . ASP 62 62 18511 1 . ALA 63 63 18511 1 . GLY 64 64 18511 1 . GLU 65 65 18511 1 . TYR 66 66 18511 1 . LEU 67 67 18511 1 . CYS 68 68 18511 1 . ASP 69 69 18511 1 . ALA 70 70 18511 1 . PRO 71 71 18511 1 . GLN 72 72 18511 1 . ASP 73 73 18511 1 . SER 74 74 18511 1 . ARG 75 75 18511 1 . ILE 76 76 18511 1 . PHE 77 77 18511 1 . LEU 78 78 18511 1 . VAL 79 79 18511 1 . SER 80 80 18511 1 . VAL 81 81 18511 1 . GLU 82 82 18511 1 . GLU 83 83 18511 1 . PRO 84 84 18511 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 18511 _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 $HR8578D . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . OBSL1 . . . . 18511 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 18511 _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 $HR8578D . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15Avi6HT_NESG . . . . . . 18511 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18511 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.56 mM HR8578D.005, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR8578D.005 '[U-100% 13C; U-100% 15N]' . . 1 $HR8578D . . 0.56 . . mM . . . . 18511 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 18511 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18511 1 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18511 1 5 'Tris-HCl pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 18511 1 6 H20 'natural abundance' . . . . . . 90 . . % . . . . 18511 1 7 D20 'natural abundance' . . . . . . 10 . . % . . . . 18511 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18511 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.52 mM HR8578D.006, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR8578D.006 '[U-5% 13C; U-100% 15N]' . . 1 $HR8578D . . 0.52 . . mM . . . . 18511 2 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 18511 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18511 2 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 18511 2 5 'Tris-HCl pH 7.5' 'natural abundance' . . . . . . 10 . . mM . . . . 18511 2 6 H20 'natural abundance' . . . . . . 90 . . % . . . . 18511 2 7 D20 'natural abundance' . . . . . . 10 . . % . . . . 18511 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 18511 _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 7.5 . pH 18511 1 pressure 1 . atm 18511 1 temperature 298 . K 18511 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18511 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 18511 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18511 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18511 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 18511 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 18511 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 18511 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 18511 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18511 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 18511 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 18511 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18511 _Software.ID 5 _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' . . 18511 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18511 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18511 _Software.ID 6 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18511 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18511 6 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 18511 _Software.ID 7 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(CSI) Wishart and Sykes' . . 18511 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary structure analysis' 18511 7 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 18511 _Software.ID 8 _Software.Name PROSA _Software.Version 6.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 18511 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18511 8 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18511 _Software.ID 9 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 18511 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18511 9 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18511 _Software.ID 10 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 18511 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 18511 10 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 18511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'NMR facility at SUNY Buffalo' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18511 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'NMR facility at SUNY Buffalo' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18511 _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 Varian INOVA . 750 'NMR facility at SUNY Buffalo' 1 $citations 18511 1 2 spectrometer_2 Varian INOVA . 600 'NMR facility at SUNY Buffalo' 1 $citations 18511 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 18511 _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 . . . . . . . . . . . . . . . . 18511 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 8 '2D 1H-13C HSQC (CT-28 ms) aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 9 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 10 '2D 1H-13C HSQC (CT-16 ms) aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 11 '2D 1H-13C HSQC (CT-27 ms) aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 12 '3D C(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 13 '3D H(CCO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 14 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 15 3D-HCCH-COSY-ali no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 16 '3D HCCH-COSY-aro' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18511 1 17 '2D 1H-13C HSQC (CT-56 ms) aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 1 18 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18511 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 18511 _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 0.00 na indirect 0.251449530 . . . . . . . . . 18511 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18511 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18511 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 18511 _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' . . . 18511 1 3 '3D HNCO' . . . 18511 1 7 '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' . . . 18511 1 8 '2D 1H-13C HSQC (CT-28 ms) aliphatic' . . . 18511 1 11 '2D 1H-13C HSQC (CT-27 ms) aliphatic' . . . 18511 1 18 '3D HN(CA)CO' . . . 18511 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 HB2 H 1 1.809 0.030 . 1 . . . . 1 MET HB2 . 18511 1 2 . 1 1 3 3 MET HB3 H 1 1.809 0.030 . 1 . . . . 1 MET HB3 . 18511 1 3 . 1 1 3 3 MET CG C 13 31.765 0.450 . 1 . . . . 1 MET CG . 18511 1 4 . 1 1 3 3 MET HG2 H 1 2.346 0.030 . 2 . . . . 1 MET HG2 . 18511 1 5 . 1 1 3 3 MET HG3 H 1 2.207 0.030 . 2 . . . . 1 MET HG3 . 18511 1 6 . 1 1 3 3 MET HE1 H 1 2.013 0.030 . 1 . . . . 1 MET HE . 18511 1 7 . 1 1 3 3 MET HE2 H 1 2.013 0.030 . 1 . . . . 1 MET HE . 18511 1 8 . 1 1 3 3 MET HE3 H 1 2.013 0.030 . 1 . . . . 1 MET HE . 18511 1 9 . 1 1 3 3 MET CE C 13 17.217 0.450 . 1 . . . . 1 MET CE . 18511 1 10 . 1 1 3 3 MET C C 13 175.152 0.450 . 1 . . . . 1 MET C . 18511 1 11 . 1 1 4 4 THR N N 15 121.282 0.450 . 1 . . . . 2 THR N . 18511 1 12 . 1 1 4 4 THR H H 1 8.319 0.030 . 1 . . . . 2 THR H . 18511 1 13 . 1 1 4 4 THR CA C 13 62.056 0.450 . 1 . . . . 2 THR CA . 18511 1 14 . 1 1 4 4 THR HA H 1 4.463 0.030 . 1 . . . . 2 THR HA . 18511 1 15 . 1 1 4 4 THR CB C 13 70.955 0.450 . 1 . . . . 2 THR CB . 18511 1 16 . 1 1 4 4 THR HB H 1 3.855 0.030 . 1 . . . . 2 THR HB . 18511 1 17 . 1 1 4 4 THR HG21 H 1 1.336 0.030 . 1 . . . . 2 THR HG2 . 18511 1 18 . 1 1 4 4 THR HG22 H 1 1.336 0.030 . 1 . . . . 2 THR HG2 . 18511 1 19 . 1 1 4 4 THR HG23 H 1 1.336 0.030 . 1 . . . . 2 THR HG2 . 18511 1 20 . 1 1 4 4 THR CG2 C 13 21.315 0.450 . 1 . . . . 2 THR CG2 . 18511 1 21 . 1 1 4 4 THR C C 13 173.255 0.450 . 1 . . . . 2 THR C . 18511 1 22 . 1 1 5 5 ARG N N 15 127.535 0.450 . 1 . . . . 3 ARG N . 18511 1 23 . 1 1 5 5 ARG H H 1 8.958 0.030 . 1 . . . . 3 ARG H . 18511 1 24 . 1 1 5 5 ARG CA C 13 55.850 0.450 . 1 . . . . 3 ARG CA . 18511 1 25 . 1 1 5 5 ARG HA H 1 5.083 0.030 . 1 . . . . 3 ARG HA . 18511 1 26 . 1 1 5 5 ARG CB C 13 30.776 0.450 . 1 . . . . 3 ARG CB . 18511 1 27 . 1 1 5 5 ARG HB2 H 1 1.891 0.030 . 2 . . . . 3 ARG HB2 . 18511 1 28 . 1 1 5 5 ARG HB3 H 1 1.817 0.030 . 2 . . . . 3 ARG HB3 . 18511 1 29 . 1 1 5 5 ARG CG C 13 28.444 0.450 . 1 . . . . 3 ARG CG . 18511 1 30 . 1 1 5 5 ARG HG2 H 1 1.738 0.030 . 2 . . . . 3 ARG HG2 . 18511 1 31 . 1 1 5 5 ARG HG3 H 1 1.641 0.030 . 2 . . . . 3 ARG HG3 . 18511 1 32 . 1 1 5 5 ARG CD C 13 43.126 0.450 . 1 . . . . 3 ARG CD . 18511 1 33 . 1 1 5 5 ARG HD2 H 1 3.249 0.030 . 1 . . . . 3 ARG HD2 . 18511 1 34 . 1 1 5 5 ARG HD3 H 1 3.249 0.030 . 1 . . . . 3 ARG HD3 . 18511 1 35 . 1 1 5 5 ARG C C 13 175.694 0.450 . 1 . . . . 3 ARG C . 18511 1 36 . 1 1 6 6 VAL N N 15 125.495 0.450 . 1 . . . . 4 VAL N . 18511 1 37 . 1 1 6 6 VAL H H 1 8.812 0.030 . 1 . . . . 4 VAL H . 18511 1 38 . 1 1 6 6 VAL CA C 13 61.473 0.450 . 1 . . . . 4 VAL CA . 18511 1 39 . 1 1 6 6 VAL HA H 1 4.332 0.030 . 1 . . . . 4 VAL HA . 18511 1 40 . 1 1 6 6 VAL CB C 13 35.854 0.450 . 1 . . . . 4 VAL CB . 18511 1 41 . 1 1 6 6 VAL HB H 1 1.882 0.030 . 1 . . . . 4 VAL HB . 18511 1 42 . 1 1 6 6 VAL HG11 H 1 0.884 0.030 . 1 . . . . 4 VAL HG1 . 18511 1 43 . 1 1 6 6 VAL HG12 H 1 0.884 0.030 . 1 . . . . 4 VAL HG1 . 18511 1 44 . 1 1 6 6 VAL HG13 H 1 0.884 0.030 . 1 . . . . 4 VAL HG1 . 18511 1 45 . 1 1 6 6 VAL HG21 H 1 1.061 0.030 . 1 . . . . 4 VAL HG2 . 18511 1 46 . 1 1 6 6 VAL HG22 H 1 1.061 0.030 . 1 . . . . 4 VAL HG2 . 18511 1 47 . 1 1 6 6 VAL HG23 H 1 1.061 0.030 . 1 . . . . 4 VAL HG2 . 18511 1 48 . 1 1 6 6 VAL CG1 C 13 20.705 0.450 . 1 . . . . 4 VAL CG1 . 18511 1 49 . 1 1 6 6 VAL CG2 C 13 21.384 0.450 . 1 . . . . 4 VAL CG2 . 18511 1 50 . 1 1 6 6 VAL C C 13 173.365 0.450 . 1 . . . . 4 VAL C . 18511 1 51 . 1 1 7 7 ARG N N 15 127.554 0.450 . 1 . . . . 5 ARG N . 18511 1 52 . 1 1 7 7 ARG H H 1 8.712 0.030 . 1 . . . . 5 ARG H . 18511 1 53 . 1 1 7 7 ARG CA C 13 54.373 0.450 . 1 . . . . 5 ARG CA . 18511 1 54 . 1 1 7 7 ARG HA H 1 5.175 0.030 . 1 . . . . 5 ARG HA . 18511 1 55 . 1 1 7 7 ARG CB C 13 31.679 0.450 . 1 . . . . 5 ARG CB . 18511 1 56 . 1 1 7 7 ARG HB2 H 1 1.677 0.030 . 2 . . . . 5 ARG HB2 . 18511 1 57 . 1 1 7 7 ARG HB3 H 1 1.776 0.030 . 2 . . . . 5 ARG HB3 . 18511 1 58 . 1 1 7 7 ARG CG C 13 26.937 0.450 . 1 . . . . 5 ARG CG . 18511 1 59 . 1 1 7 7 ARG HG2 H 1 1.506 0.030 . 1 . . . . 5 ARG HG2 . 18511 1 60 . 1 1 7 7 ARG HG3 H 1 1.506 0.030 . 1 . . . . 5 ARG HG3 . 18511 1 61 . 1 1 7 7 ARG CD C 13 43.311 0.450 . 1 . . . . 5 ARG CD . 18511 1 62 . 1 1 7 7 ARG HD2 H 1 3.128 0.030 . 1 . . . . 5 ARG HD2 . 18511 1 63 . 1 1 7 7 ARG HD3 H 1 3.128 0.030 . 1 . . . . 5 ARG HD3 . 18511 1 64 . 1 1 7 7 ARG C C 13 175.694 0.450 . 1 . . . . 5 ARG C . 18511 1 65 . 1 1 8 8 SER N N 15 120.281 0.450 . 1 . . . . 6 SER N . 18511 1 66 . 1 1 8 8 SER H H 1 8.669 0.030 . 1 . . . . 6 SER H . 18511 1 67 . 1 1 8 8 SER CA C 13 56.428 0.450 . 1 . . . . 6 SER CA . 18511 1 68 . 1 1 8 8 SER HA H 1 4.762 0.030 . 1 . . . . 6 SER HA . 18511 1 69 . 1 1 8 8 SER CB C 13 65.450 0.450 . 1 . . . . 6 SER CB . 18511 1 70 . 1 1 8 8 SER HB2 H 1 3.440 0.030 . 2 . . . . 6 SER HB2 . 18511 1 71 . 1 1 8 8 SER HB3 H 1 3.487 0.030 . 2 . . . . 6 SER HB3 . 18511 1 72 . 1 1 8 8 SER C C 13 173.592 0.450 . 1 . . . . 6 SER C . 18511 1 73 . 1 1 9 9 THR N N 15 118.044 0.450 . 1 . . . . 7 THR N . 18511 1 74 . 1 1 9 9 THR H H 1 8.286 0.030 . 1 . . . . 7 THR H . 18511 1 75 . 1 1 9 9 THR CA C 13 59.436 0.450 . 1 . . . . 7 THR CA . 18511 1 76 . 1 1 9 9 THR HA H 1 4.847 0.030 . 1 . . . . 7 THR HA . 18511 1 77 . 1 1 9 9 THR CB C 13 69.938 0.450 . 1 . . . . 7 THR CB . 18511 1 78 . 1 1 9 9 THR HB H 1 4.110 0.030 . 1 . . . . 7 THR HB . 18511 1 79 . 1 1 9 9 THR HG21 H 1 1.259 0.030 . 1 . . . . 7 THR HG2 . 18511 1 80 . 1 1 9 9 THR HG22 H 1 1.259 0.030 . 1 . . . . 7 THR HG2 . 18511 1 81 . 1 1 9 9 THR HG23 H 1 1.259 0.030 . 1 . . . . 7 THR HG2 . 18511 1 82 . 1 1 9 9 THR CG2 C 13 21.529 0.450 . 1 . . . . 7 THR CG2 . 18511 1 83 . 1 1 9 9 THR C C 13 172.748 0.450 . 1 . . . . 7 THR C . 18511 1 84 . 1 1 10 10 PRO CD C 13 50.933 0.450 . 1 . . . . 8 PRO CD . 18511 1 85 . 1 1 10 10 PRO CA C 13 63.484 0.450 . 1 . . . . 8 PRO CA . 18511 1 86 . 1 1 10 10 PRO HA H 1 4.060 0.030 . 1 . . . . 8 PRO HA . 18511 1 87 . 1 1 10 10 PRO CB C 13 30.986 0.450 . 1 . . . . 8 PRO CB . 18511 1 88 . 1 1 10 10 PRO HB2 H 1 2.213 0.030 . 2 . . . . 8 PRO HB2 . 18511 1 89 . 1 1 10 10 PRO HB3 H 1 1.939 0.030 . 2 . . . . 8 PRO HB3 . 18511 1 90 . 1 1 10 10 PRO CG C 13 27.888 0.450 . 1 . . . . 8 PRO CG . 18511 1 91 . 1 1 10 10 PRO HG2 H 1 2.137 0.030 . 2 . . . . 8 PRO HG2 . 18511 1 92 . 1 1 10 10 PRO HG3 H 1 1.707 0.030 . 2 . . . . 8 PRO HG3 . 18511 1 93 . 1 1 10 10 PRO HD2 H 1 3.639 0.030 . 2 . . . . 8 PRO HD2 . 18511 1 94 . 1 1 10 10 PRO HD3 H 1 3.608 0.030 . 2 . . . . 8 PRO HD3 . 18511 1 95 . 1 1 10 10 PRO C C 13 177.966 0.450 . 1 . . . . 8 PRO C . 18511 1 96 . 1 1 11 11 GLY N N 15 114.800 0.450 . 1 . . . . 9 GLY N . 18511 1 97 . 1 1 11 11 GLY H H 1 9.824 0.030 . 1 . . . . 9 GLY H . 18511 1 98 . 1 1 11 11 GLY CA C 13 45.147 0.450 . 1 . . . . 9 GLY CA . 18511 1 99 . 1 1 11 11 GLY HA2 H 1 4.347 0.030 . 2 . . . . 9 GLY HA2 . 18511 1 100 . 1 1 11 11 GLY HA3 H 1 3.467 0.030 . 2 . . . . 9 GLY HA3 . 18511 1 101 . 1 1 11 11 GLY C C 13 174.870 0.450 . 1 . . . . 9 GLY C . 18511 1 102 . 1 1 12 12 GLY N N 15 109.721 0.450 . 1 . . . . 10 GLY N . 18511 1 103 . 1 1 12 12 GLY H H 1 8.172 0.030 . 1 . . . . 10 GLY H . 18511 1 104 . 1 1 12 12 GLY CA C 13 43.913 0.450 . 1 . . . . 10 GLY CA . 18511 1 105 . 1 1 12 12 GLY HA2 H 1 4.284 0.030 . 2 . . . . 10 GLY HA2 . 18511 1 106 . 1 1 12 12 GLY HA3 H 1 3.644 0.030 . 2 . . . . 10 GLY HA3 . 18511 1 107 . 1 1 12 12 GLY C C 13 171.924 0.450 . 1 . . . . 10 GLY C . 18511 1 108 . 1 1 13 13 ASP N N 15 119.275 0.450 . 1 . . . . 11 ASP N . 18511 1 109 . 1 1 13 13 ASP H H 1 8.442 0.030 . 1 . . . . 11 ASP H . 18511 1 110 . 1 1 13 13 ASP CA C 13 53.404 0.450 . 1 . . . . 11 ASP CA . 18511 1 111 . 1 1 13 13 ASP HA H 1 5.316 0.030 . 1 . . . . 11 ASP HA . 18511 1 112 . 1 1 13 13 ASP CB C 13 41.309 0.450 . 1 . . . . 11 ASP CB . 18511 1 113 . 1 1 13 13 ASP HB2 H 1 2.464 0.030 . 1 . . . . 11 ASP HB2 . 18511 1 114 . 1 1 13 13 ASP HB3 H 1 2.464 0.030 . 1 . . . . 11 ASP HB3 . 18511 1 115 . 1 1 13 13 ASP C C 13 176.185 0.450 . 1 . . . . 11 ASP C . 18511 1 116 . 1 1 14 14 LEU N N 15 125.431 0.450 . 1 . . . . 12 LEU N . 18511 1 117 . 1 1 14 14 LEU H H 1 8.889 0.030 . 1 . . . . 12 LEU H . 18511 1 118 . 1 1 14 14 LEU CA C 13 53.697 0.450 . 1 . . . . 12 LEU CA . 18511 1 119 . 1 1 14 14 LEU HA H 1 4.426 0.030 . 1 . . . . 12 LEU HA . 18511 1 120 . 1 1 14 14 LEU CB C 13 44.170 0.450 . 1 . . . . 12 LEU CB . 18511 1 121 . 1 1 14 14 LEU HB2 H 1 1.442 0.030 . 2 . . . . 12 LEU HB2 . 18511 1 122 . 1 1 14 14 LEU HB3 H 1 1.216 0.030 . 2 . . . . 12 LEU HB3 . 18511 1 123 . 1 1 14 14 LEU CG C 13 26.986 0.450 . 1 . . . . 12 LEU CG . 18511 1 124 . 1 1 14 14 LEU HG H 1 1.167 0.030 . 1 . . . . 12 LEU HG . 18511 1 125 . 1 1 14 14 LEU HD11 H 1 0.570 0.030 . 1 . . . . 12 LEU HD1 . 18511 1 126 . 1 1 14 14 LEU HD12 H 1 0.570 0.030 . 1 . . . . 12 LEU HD1 . 18511 1 127 . 1 1 14 14 LEU HD13 H 1 0.570 0.030 . 1 . . . . 12 LEU HD1 . 18511 1 128 . 1 1 14 14 LEU HD21 H 1 0.447 0.030 . 1 . . . . 12 LEU HD2 . 18511 1 129 . 1 1 14 14 LEU HD22 H 1 0.447 0.030 . 1 . . . . 12 LEU HD2 . 18511 1 130 . 1 1 14 14 LEU HD23 H 1 0.447 0.030 . 1 . . . . 12 LEU HD2 . 18511 1 131 . 1 1 14 14 LEU CD1 C 13 24.327 0.450 . 1 . . . . 12 LEU CD1 . 18511 1 132 . 1 1 14 14 LEU CD2 C 13 25.080 0.450 . 1 . . . . 12 LEU CD2 . 18511 1 133 . 1 1 14 14 LEU C C 13 174.934 0.450 . 1 . . . . 12 LEU C . 18511 1 134 . 1 1 15 15 GLU N N 15 126.203 0.450 . 1 . . . . 13 GLU N . 18511 1 135 . 1 1 15 15 GLU H H 1 8.469 0.030 . 1 . . . . 13 GLU H . 18511 1 136 . 1 1 15 15 GLU CA C 13 55.168 0.450 . 1 . . . . 13 GLU CA . 18511 1 137 . 1 1 15 15 GLU HA H 1 4.901 0.030 . 1 . . . . 13 GLU HA . 18511 1 138 . 1 1 15 15 GLU CB C 13 32.489 0.450 . 1 . . . . 13 GLU CB . 18511 1 139 . 1 1 15 15 GLU HB2 H 1 1.825 0.030 . 2 . . . . 13 GLU HB2 . 18511 1 140 . 1 1 15 15 GLU HB3 H 1 1.667 0.030 . 2 . . . . 13 GLU HB3 . 18511 1 141 . 1 1 15 15 GLU CG C 13 37.431 0.450 . 1 . . . . 13 GLU CG . 18511 1 142 . 1 1 15 15 GLU HG2 H 1 1.822 0.030 . 2 . . . . 13 GLU HG2 . 18511 1 143 . 1 1 15 15 GLU HG3 H 1 1.753 0.030 . 2 . . . . 13 GLU HG3 . 18511 1 144 . 1 1 15 15 GLU C C 13 173.555 0.450 . 1 . . . . 13 GLU C . 18511 1 145 . 1 1 16 16 LEU N N 15 127.480 0.450 . 1 . . . . 14 LEU N . 18511 1 146 . 1 1 16 16 LEU H H 1 9.082 0.030 . 1 . . . . 14 LEU H . 18511 1 147 . 1 1 16 16 LEU CA C 13 52.900 0.450 . 1 . . . . 14 LEU CA . 18511 1 148 . 1 1 16 16 LEU HA H 1 4.222 0.030 . 1 . . . . 14 LEU HA . 18511 1 149 . 1 1 16 16 LEU CB C 13 40.861 0.450 . 1 . . . . 14 LEU CB . 18511 1 150 . 1 1 16 16 LEU HB2 H 1 1.390 0.030 . 2 . . . . 14 LEU HB2 . 18511 1 151 . 1 1 16 16 LEU HB3 H 1 -0.155 0.030 . 2 . . . . 14 LEU HB3 . 18511 1 152 . 1 1 16 16 LEU CG C 13 25.591 0.450 . 1 . . . . 14 LEU CG . 18511 1 153 . 1 1 16 16 LEU HG H 1 0.903 0.030 . 1 . . . . 14 LEU HG . 18511 1 154 . 1 1 16 16 LEU HD11 H 1 0.028 0.030 . 1 . . . . 14 LEU HD1 . 18511 1 155 . 1 1 16 16 LEU HD12 H 1 0.028 0.030 . 1 . . . . 14 LEU HD1 . 18511 1 156 . 1 1 16 16 LEU HD13 H 1 0.028 0.030 . 1 . . . . 14 LEU HD1 . 18511 1 157 . 1 1 16 16 LEU HD21 H 1 0.246 0.030 . 1 . . . . 14 LEU HD2 . 18511 1 158 . 1 1 16 16 LEU HD22 H 1 0.246 0.030 . 1 . . . . 14 LEU HD2 . 18511 1 159 . 1 1 16 16 LEU HD23 H 1 0.246 0.030 . 1 . . . . 14 LEU HD2 . 18511 1 160 . 1 1 16 16 LEU CD1 C 13 25.293 0.450 . 1 . . . . 14 LEU CD1 . 18511 1 161 . 1 1 16 16 LEU CD2 C 13 22.514 0.450 . 1 . . . . 14 LEU CD2 . 18511 1 162 . 1 1 16 16 LEU C C 13 174.221 0.450 . 1 . . . . 14 LEU C . 18511 1 163 . 1 1 17 17 VAL N N 15 122.038 0.450 . 1 . . . . 15 VAL N . 18511 1 164 . 1 1 17 17 VAL H H 1 8.105 0.030 . 1 . . . . 15 VAL H . 18511 1 165 . 1 1 17 17 VAL CA C 13 61.468 0.450 . 1 . . . . 15 VAL CA . 18511 1 166 . 1 1 17 17 VAL HA H 1 4.761 0.030 . 1 . . . . 15 VAL HA . 18511 1 167 . 1 1 17 17 VAL CB C 13 33.749 0.450 . 1 . . . . 15 VAL CB . 18511 1 168 . 1 1 17 17 VAL HB H 1 1.962 0.030 . 1 . . . . 15 VAL HB . 18511 1 169 . 1 1 17 17 VAL HG11 H 1 0.715 0.030 . 1 . . . . 15 VAL HG1 . 18511 1 170 . 1 1 17 17 VAL HG12 H 1 0.715 0.030 . 1 . . . . 15 VAL HG1 . 18511 1 171 . 1 1 17 17 VAL HG13 H 1 0.715 0.030 . 1 . . . . 15 VAL HG1 . 18511 1 172 . 1 1 17 17 VAL HG21 H 1 0.855 0.030 . 1 . . . . 15 VAL HG2 . 18511 1 173 . 1 1 17 17 VAL HG22 H 1 0.855 0.030 . 1 . . . . 15 VAL HG2 . 18511 1 174 . 1 1 17 17 VAL HG23 H 1 0.855 0.030 . 1 . . . . 15 VAL HG2 . 18511 1 175 . 1 1 17 17 VAL CG1 C 13 21.008 0.450 . 1 . . . . 15 VAL CG1 . 18511 1 176 . 1 1 17 17 VAL CG2 C 13 21.197 0.450 . 1 . . . . 15 VAL CG2 . 18511 1 177 . 1 1 17 17 VAL C C 13 175.330 0.450 . 1 . . . . 15 VAL C . 18511 1 178 . 1 1 18 18 VAL N N 15 127.741 0.450 . 1 . . . . 16 VAL N . 18511 1 179 . 1 1 18 18 VAL H H 1 9.335 0.030 . 1 . . . . 16 VAL H . 18511 1 180 . 1 1 18 18 VAL CA C 13 61.020 0.450 . 1 . . . . 16 VAL CA . 18511 1 181 . 1 1 18 18 VAL HA H 1 4.285 0.030 . 1 . . . . 16 VAL HA . 18511 1 182 . 1 1 18 18 VAL CB C 13 35.604 0.450 . 1 . . . . 16 VAL CB . 18511 1 183 . 1 1 18 18 VAL HB H 1 2.082 0.030 . 1 . . . . 16 VAL HB . 18511 1 184 . 1 1 18 18 VAL HG11 H 1 0.848 0.030 . 1 . . . . 16 VAL HG1 . 18511 1 185 . 1 1 18 18 VAL HG12 H 1 0.848 0.030 . 1 . . . . 16 VAL HG1 . 18511 1 186 . 1 1 18 18 VAL HG13 H 1 0.848 0.030 . 1 . . . . 16 VAL HG1 . 18511 1 187 . 1 1 18 18 VAL HG21 H 1 1.115 0.030 . 1 . . . . 16 VAL HG2 . 18511 1 188 . 1 1 18 18 VAL HG22 H 1 1.115 0.030 . 1 . . . . 16 VAL HG2 . 18511 1 189 . 1 1 18 18 VAL HG23 H 1 1.115 0.030 . 1 . . . . 16 VAL HG2 . 18511 1 190 . 1 1 18 18 VAL CG1 C 13 21.098 0.450 . 1 . . . . 16 VAL CG1 . 18511 1 191 . 1 1 18 18 VAL CG2 C 13 22.750 0.450 . 1 . . . . 16 VAL CG2 . 18511 1 192 . 1 1 18 18 VAL C C 13 173.555 0.450 . 1 . . . . 16 VAL C . 18511 1 193 . 1 1 19 19 HIS N N 15 126.695 0.450 . 1 . . . . 17 HIS N . 18511 1 194 . 1 1 19 19 HIS H H 1 8.710 0.030 . 1 . . . . 17 HIS H . 18511 1 195 . 1 1 19 19 HIS CA C 13 55.225 0.450 . 1 . . . . 17 HIS CA . 18511 1 196 . 1 1 19 19 HIS HA H 1 5.023 0.030 . 1 . . . . 17 HIS HA . 18511 1 197 . 1 1 19 19 HIS CB C 13 30.418 0.450 . 1 . . . . 17 HIS CB . 18511 1 198 . 1 1 19 19 HIS HB2 H 1 3.013 0.030 . 2 . . . . 17 HIS HB2 . 18511 1 199 . 1 1 19 19 HIS HB3 H 1 2.929 0.030 . 2 . . . . 17 HIS HB3 . 18511 1 200 . 1 1 19 19 HIS CD2 C 13 119.418 0.450 . 1 . . . . 17 HIS CD2 . 18511 1 201 . 1 1 19 19 HIS CE1 C 13 138.053 0.450 . 1 . . . . 17 HIS CE1 . 18511 1 202 . 1 1 19 19 HIS HD2 H 1 6.889 0.030 . 1 . . . . 17 HIS HD2 . 18511 1 203 . 1 1 19 19 HIS HE1 H 1 7.646 0.030 . 1 . . . . 17 HIS HE1 . 18511 1 204 . 1 1 19 19 HIS C C 13 175.710 0.450 . 1 . . . . 17 HIS C . 18511 1 205 . 1 1 20 20 LEU N N 15 124.981 0.450 . 1 . . . . 18 LEU N . 18511 1 206 . 1 1 20 20 LEU H H 1 8.941 0.030 . 1 . . . . 18 LEU H . 18511 1 207 . 1 1 20 20 LEU CA C 13 54.255 0.450 . 1 . . . . 18 LEU CA . 18511 1 208 . 1 1 20 20 LEU HA H 1 4.352 0.030 . 1 . . . . 18 LEU HA . 18511 1 209 . 1 1 20 20 LEU CB C 13 42.688 0.450 . 1 . . . . 18 LEU CB . 18511 1 210 . 1 1 20 20 LEU HB2 H 1 1.797 0.030 . 2 . . . . 18 LEU HB2 . 18511 1 211 . 1 1 20 20 LEU HB3 H 1 1.551 0.030 . 2 . . . . 18 LEU HB3 . 18511 1 212 . 1 1 20 20 LEU CG C 13 26.751 0.450 . 1 . . . . 18 LEU CG . 18511 1 213 . 1 1 20 20 LEU HG H 1 1.689 0.030 . 1 . . . . 18 LEU HG . 18511 1 214 . 1 1 20 20 LEU HD11 H 1 0.873 0.030 . 1 . . . . 18 LEU HD1 . 18511 1 215 . 1 1 20 20 LEU HD12 H 1 0.873 0.030 . 1 . . . . 18 LEU HD1 . 18511 1 216 . 1 1 20 20 LEU HD13 H 1 0.873 0.030 . 1 . . . . 18 LEU HD1 . 18511 1 217 . 1 1 20 20 LEU HD21 H 1 0.671 0.030 . 1 . . . . 18 LEU HD2 . 18511 1 218 . 1 1 20 20 LEU HD22 H 1 0.671 0.030 . 1 . . . . 18 LEU HD2 . 18511 1 219 . 1 1 20 20 LEU HD23 H 1 0.671 0.030 . 1 . . . . 18 LEU HD2 . 18511 1 220 . 1 1 20 20 LEU CD1 C 13 26.325 0.450 . 1 . . . . 18 LEU CD1 . 18511 1 221 . 1 1 20 20 LEU CD2 C 13 22.440 0.450 . 1 . . . . 18 LEU CD2 . 18511 1 222 . 1 1 20 20 LEU C C 13 177.080 0.450 . 1 . . . . 18 LEU C . 18511 1 223 . 1 1 21 21 SER N N 15 116.939 0.450 . 1 . . . . 19 SER N . 18511 1 224 . 1 1 21 21 SER H H 1 9.140 0.030 . 1 . . . . 19 SER H . 18511 1 225 . 1 1 21 21 SER CA C 13 58.413 0.450 . 1 . . . . 19 SER CA . 18511 1 226 . 1 1 21 21 SER HA H 1 4.481 0.030 . 1 . . . . 19 SER HA . 18511 1 227 . 1 1 21 21 SER CB C 13 63.858 0.450 . 1 . . . . 19 SER CB . 18511 1 228 . 1 1 21 21 SER HB2 H 1 3.881 0.030 . 1 . . . . 19 SER HB2 . 18511 1 229 . 1 1 21 21 SER HB3 H 1 3.881 0.030 . 1 . . . . 19 SER HB3 . 18511 1 230 . 1 1 21 21 SER C C 13 174.622 0.450 . 1 . . . . 19 SER C . 18511 1 231 . 1 1 22 22 GLY N N 15 110.173 0.450 . 1 . . . . 20 GLY N . 18511 1 232 . 1 1 22 22 GLY H H 1 8.029 0.030 . 1 . . . . 20 GLY H . 18511 1 233 . 1 1 22 22 GLY CA C 13 44.193 0.450 . 1 . . . . 20 GLY CA . 18511 1 234 . 1 1 22 22 GLY HA2 H 1 4.200 0.030 . 2 . . . . 20 GLY HA2 . 18511 1 235 . 1 1 22 22 GLY HA3 H 1 3.993 0.030 . 2 . . . . 20 GLY HA3 . 18511 1 236 . 1 1 22 22 GLY C C 13 171.555 0.450 . 1 . . . . 20 GLY C . 18511 1 237 . 1 1 23 23 PRO CD C 13 49.323 0.450 . 1 . . . . 21 PRO CD . 18511 1 238 . 1 1 23 23 PRO CA C 13 62.861 0.450 . 1 . . . . 21 PRO CA . 18511 1 239 . 1 1 23 23 PRO HA H 1 4.294 0.030 . 1 . . . . 21 PRO HA . 18511 1 240 . 1 1 23 23 PRO CB C 13 32.105 0.450 . 1 . . . . 21 PRO CB . 18511 1 241 . 1 1 23 23 PRO HB2 H 1 2.083 0.030 . 2 . . . . 21 PRO HB2 . 18511 1 242 . 1 1 23 23 PRO HB3 H 1 2.001 0.030 . 2 . . . . 21 PRO HB3 . 18511 1 243 . 1 1 23 23 PRO CG C 13 26.707 0.450 . 1 . . . . 21 PRO CG . 18511 1 244 . 1 1 23 23 PRO HG2 H 1 1.990 0.030 . 1 . . . . 21 PRO HG2 . 18511 1 245 . 1 1 23 23 PRO HG3 H 1 1.990 0.030 . 1 . . . . 21 PRO HG3 . 18511 1 246 . 1 1 23 23 PRO HD2 H 1 3.537 0.030 . 2 . . . . 21 PRO HD2 . 18511 1 247 . 1 1 23 23 PRO HD3 H 1 3.606 0.030 . 2 . . . . 21 PRO HD3 . 18511 1 248 . 1 1 23 23 PRO C C 13 176.613 0.450 . 1 . . . . 21 PRO C . 18511 1 249 . 1 1 24 24 GLY N N 15 109.172 0.450 . 1 . . . . 22 GLY N . 18511 1 250 . 1 1 24 24 GLY H H 1 8.203 0.030 . 1 . . . . 22 GLY H . 18511 1 251 . 1 1 24 24 GLY CA C 13 45.279 0.450 . 1 . . . . 22 GLY CA . 18511 1 252 . 1 1 24 24 GLY HA2 H 1 4.014 0.030 . 2 . . . . 22 GLY HA2 . 18511 1 253 . 1 1 24 24 GLY HA3 H 1 3.775 0.030 . 2 . . . . 22 GLY HA3 . 18511 1 254 . 1 1 24 24 GLY C C 13 173.079 0.450 . 1 . . . . 22 GLY C . 18511 1 255 . 1 1 25 25 GLY N N 15 108.061 0.450 . 1 . . . . 23 GLY N . 18511 1 256 . 1 1 25 25 GLY H H 1 8.001 0.030 . 1 . . . . 23 GLY H . 18511 1 257 . 1 1 25 25 GLY CA C 13 43.490 0.450 . 1 . . . . 23 GLY CA . 18511 1 258 . 1 1 25 25 GLY HA2 H 1 3.948 0.030 . 1 . . . . 23 GLY HA2 . 18511 1 259 . 1 1 25 25 GLY C C 13 171.106 0.450 . 1 . . . . 23 GLY C . 18511 1 260 . 1 1 26 26 PRO CD C 13 50.477 0.450 . 1 . . . . 24 PRO CD . 18511 1 261 . 1 1 26 26 PRO CA C 13 62.105 0.450 . 1 . . . . 24 PRO CA . 18511 1 262 . 1 1 26 26 PRO HA H 1 4.574 0.030 . 1 . . . . 24 PRO HA . 18511 1 263 . 1 1 26 26 PRO CB C 13 34.842 0.450 . 1 . . . . 24 PRO CB . 18511 1 264 . 1 1 26 26 PRO HB2 H 1 2.419 0.030 . 2 . . . . 24 PRO HB2 . 18511 1 265 . 1 1 26 26 PRO HB3 H 1 1.881 0.030 . 2 . . . . 24 PRO HB3 . 18511 1 266 . 1 1 26 26 PRO CG C 13 24.706 0.450 . 1 . . . . 24 PRO CG . 18511 1 267 . 1 1 26 26 PRO HG2 H 1 1.921 0.030 . 1 . . . . 24 PRO HG2 . 18511 1 268 . 1 1 26 26 PRO HG3 H 1 1.921 0.030 . 1 . . . . 24 PRO HG3 . 18511 1 269 . 1 1 26 26 PRO HD2 H 1 3.590 0.030 . 2 . . . . 24 PRO HD2 . 18511 1 270 . 1 1 26 26 PRO HD3 H 1 3.511 0.030 . 2 . . . . 24 PRO HD3 . 18511 1 271 . 1 1 26 26 PRO C C 13 175.331 0.450 . 1 . . . . 24 PRO C . 18511 1 272 . 1 1 27 27 VAL N N 15 121.565 0.450 . 1 . . . . 25 VAL N . 18511 1 273 . 1 1 27 27 VAL H H 1 8.579 0.030 . 1 . . . . 25 VAL H . 18511 1 274 . 1 1 27 27 VAL CA C 13 61.384 0.450 . 1 . . . . 25 VAL CA . 18511 1 275 . 1 1 27 27 VAL HA H 1 4.663 0.030 . 1 . . . . 25 VAL HA . 18511 1 276 . 1 1 27 27 VAL CB C 13 32.971 0.450 . 1 . . . . 25 VAL CB . 18511 1 277 . 1 1 27 27 VAL HB H 1 1.808 0.030 . 1 . . . . 25 VAL HB . 18511 1 278 . 1 1 27 27 VAL HG11 H 1 0.571 0.030 . 1 . . . . 25 VAL HG1 . 18511 1 279 . 1 1 27 27 VAL HG12 H 1 0.571 0.030 . 1 . . . . 25 VAL HG1 . 18511 1 280 . 1 1 27 27 VAL HG13 H 1 0.571 0.030 . 1 . . . . 25 VAL HG1 . 18511 1 281 . 1 1 27 27 VAL HG21 H 1 0.813 0.030 . 1 . . . . 25 VAL HG2 . 18511 1 282 . 1 1 27 27 VAL HG22 H 1 0.813 0.030 . 1 . . . . 25 VAL HG2 . 18511 1 283 . 1 1 27 27 VAL HG23 H 1 0.813 0.030 . 1 . . . . 25 VAL HG2 . 18511 1 284 . 1 1 27 27 VAL CG1 C 13 21.633 0.450 . 1 . . . . 25 VAL CG1 . 18511 1 285 . 1 1 27 27 VAL CG2 C 13 21.236 0.450 . 1 . . . . 25 VAL CG2 . 18511 1 286 . 1 1 27 27 VAL C C 13 175.742 0.450 . 1 . . . . 25 VAL C . 18511 1 287 . 1 1 28 28 ARG N N 15 127.908 0.450 . 1 . . . . 26 ARG N . 18511 1 288 . 1 1 28 28 ARG H H 1 8.857 0.030 . 1 . . . . 26 ARG H . 18511 1 289 . 1 1 28 28 ARG CA C 13 54.861 0.450 . 1 . . . . 26 ARG CA . 18511 1 290 . 1 1 28 28 ARG HA H 1 4.582 0.030 . 1 . . . . 26 ARG HA . 18511 1 291 . 1 1 28 28 ARG CB C 13 34.589 0.450 . 1 . . . . 26 ARG CB . 18511 1 292 . 1 1 28 28 ARG HB2 H 1 1.924 0.030 . 2 . . . . 26 ARG HB2 . 18511 1 293 . 1 1 28 28 ARG HB3 H 1 1.435 0.030 . 2 . . . . 26 ARG HB3 . 18511 1 294 . 1 1 28 28 ARG CG C 13 28.018 0.450 . 1 . . . . 26 ARG CG . 18511 1 295 . 1 1 28 28 ARG HG2 H 1 1.526 0.030 . 1 . . . . 26 ARG HG2 . 18511 1 296 . 1 1 28 28 ARG HG3 H 1 1.526 0.030 . 1 . . . . 26 ARG HG3 . 18511 1 297 . 1 1 28 28 ARG CD C 13 43.475 0.450 . 1 . . . . 26 ARG CD . 18511 1 298 . 1 1 28 28 ARG HD2 H 1 3.204 0.030 . 1 . . . . 26 ARG HD2 . 18511 1 299 . 1 1 28 28 ARG HD3 H 1 3.204 0.030 . 1 . . . . 26 ARG HD3 . 18511 1 300 . 1 1 28 28 ARG C C 13 173.187 0.450 . 1 . . . . 26 ARG C . 18511 1 301 . 1 1 29 29 TRP N N 15 121.602 0.450 . 1 . . . . 27 TRP N . 18511 1 302 . 1 1 29 29 TRP H H 1 8.860 0.030 . 1 . . . . 27 TRP H . 18511 1 303 . 1 1 29 29 TRP CA C 13 55.504 0.450 . 1 . . . . 27 TRP CA . 18511 1 304 . 1 1 29 29 TRP HA H 1 5.986 0.030 . 1 . . . . 27 TRP HA . 18511 1 305 . 1 1 29 29 TRP CB C 13 32.584 0.450 . 1 . . . . 27 TRP CB . 18511 1 306 . 1 1 29 29 TRP HB2 H 1 3.071 0.030 . 2 . . . . 27 TRP HB2 . 18511 1 307 . 1 1 29 29 TRP HB3 H 1 2.834 0.030 . 2 . . . . 27 TRP HB3 . 18511 1 308 . 1 1 29 29 TRP CD1 C 13 127.194 0.450 . 1 . . . . 27 TRP CD1 . 18511 1 309 . 1 1 29 29 TRP CE3 C 13 120.314 0.450 . 1 . . . . 27 TRP CE3 . 18511 1 310 . 1 1 29 29 TRP NE1 N 15 129.046 0.450 . 1 . . . . 27 TRP NE1 . 18511 1 311 . 1 1 29 29 TRP HD1 H 1 7.097 0.030 . 1 . . . . 27 TRP HD1 . 18511 1 312 . 1 1 29 29 TRP HE3 H 1 7.428 0.030 . 1 . . . . 27 TRP HE3 . 18511 1 313 . 1 1 29 29 TRP CZ3 C 13 120.850 0.450 . 1 . . . . 27 TRP CZ3 . 18511 1 314 . 1 1 29 29 TRP CZ2 C 13 114.673 0.450 . 1 . . . . 27 TRP CZ2 . 18511 1 315 . 1 1 29 29 TRP HE1 H 1 10.302 0.030 . 1 . . . . 27 TRP HE1 . 18511 1 316 . 1 1 29 29 TRP HZ3 H 1 6.700 0.030 . 1 . . . . 27 TRP HZ3 . 18511 1 317 . 1 1 29 29 TRP CH2 C 13 124.608 0.450 . 1 . . . . 27 TRP CH2 . 18511 1 318 . 1 1 29 29 TRP HZ2 H 1 6.993 0.030 . 1 . . . . 27 TRP HZ2 . 18511 1 319 . 1 1 29 29 TRP HH2 H 1 6.670 0.030 . 1 . . . . 27 TRP HH2 . 18511 1 320 . 1 1 29 29 TRP C C 13 175.932 0.450 . 1 . . . . 27 TRP C . 18511 1 321 . 1 1 30 30 TYR N N 15 118.451 0.450 . 1 . . . . 28 TYR N . 18511 1 322 . 1 1 30 30 TYR H H 1 9.605 0.030 . 1 . . . . 28 TYR H . 18511 1 323 . 1 1 30 30 TYR CA C 13 55.924 0.450 . 1 . . . . 28 TYR CA . 18511 1 324 . 1 1 30 30 TYR HA H 1 5.332 0.030 . 1 . . . . 28 TYR HA . 18511 1 325 . 1 1 30 30 TYR CB C 13 43.194 0.450 . 1 . . . . 28 TYR CB . 18511 1 326 . 1 1 30 30 TYR HB2 H 1 2.932 0.030 . 1 . . . . 28 TYR HB2 . 18511 1 327 . 1 1 30 30 TYR HB3 H 1 2.478 0.030 . 1 . . . . 28 TYR HB3 . 18511 1 328 . 1 1 30 30 TYR CD1 C 13 133.001 0.450 . 1 . . . . 28 TYR CD1 . 18511 1 329 . 1 1 30 30 TYR HD1 H 1 6.782 0.030 . 1 . . . . 28 TYR HD1 . 18511 1 330 . 1 1 30 30 TYR CE1 C 13 118.041 0.450 . 1 . . . . 28 TYR CE1 . 18511 1 331 . 1 1 30 30 TYR HE1 H 1 6.735 0.030 . 1 . . . . 28 TYR HE1 . 18511 1 332 . 1 1 30 30 TYR HE2 H 1 6.735 0.030 . 1 . . . . 28 TYR HE2 . 18511 1 333 . 1 1 30 30 TYR HD2 H 1 6.782 0.030 . 1 . . . . 28 TYR HD2 . 18511 1 334 . 1 1 30 30 TYR C C 13 175.108 0.450 . 1 . . . . 28 TYR C . 18511 1 335 . 1 1 31 31 LYS N N 15 120.638 0.450 . 1 . . . . 29 LYS N . 18511 1 336 . 1 1 31 31 LYS H H 1 9.055 0.030 . 1 . . . . 29 LYS H . 18511 1 337 . 1 1 31 31 LYS CA C 13 54.919 0.450 . 1 . . . . 29 LYS CA . 18511 1 338 . 1 1 31 31 LYS HA H 1 4.790 0.030 . 1 . . . . 29 LYS HA . 18511 1 339 . 1 1 31 31 LYS CB C 13 35.345 0.450 . 1 . . . . 29 LYS CB . 18511 1 340 . 1 1 31 31 LYS HB2 H 1 1.271 0.030 . 1 . . . . 29 LYS HB2 . 18511 1 341 . 1 1 31 31 LYS HB3 H 1 1.600 0.030 . 1 . . . . 29 LYS HB3 . 18511 1 342 . 1 1 31 31 LYS CG C 13 25.262 0.450 . 1 . . . . 29 LYS CG . 18511 1 343 . 1 1 31 31 LYS HG2 H 1 0.684 0.030 . 2 . . . . 29 LYS HG2 . 18511 1 344 . 1 1 31 31 LYS HG3 H 1 0.150 0.030 . 2 . . . . 29 LYS HG3 . 18511 1 345 . 1 1 31 31 LYS CD C 13 28.809 0.450 . 1 . . . . 29 LYS CD . 18511 1 346 . 1 1 31 31 LYS HD2 H 1 1.352 0.030 . 2 . . . . 29 LYS HD2 . 18511 1 347 . 1 1 31 31 LYS HD3 H 1 1.246 0.030 . 2 . . . . 29 LYS HD3 . 18511 1 348 . 1 1 31 31 LYS CE C 13 43.439 0.450 . 1 . . . . 29 LYS CE . 18511 1 349 . 1 1 31 31 LYS HE2 H 1 3.021 0.030 . 2 . . . . 29 LYS HE2 . 18511 1 350 . 1 1 31 31 LYS HE3 H 1 2.408 0.030 . 2 . . . . 29 LYS HE3 . 18511 1 351 . 1 1 31 31 LYS C C 13 176.565 0.450 . 1 . . . . 29 LYS C . 18511 1 352 . 1 1 32 32 ASP N N 15 131.009 0.450 . 1 . . . . 30 ASP N . 18511 1 353 . 1 1 32 32 ASP H H 1 10.006 0.030 . 1 . . . . 30 ASP H . 18511 1 354 . 1 1 32 32 ASP CA C 13 55.846 0.450 . 1 . . . . 30 ASP CA . 18511 1 355 . 1 1 32 32 ASP HA H 1 4.446 0.030 . 1 . . . . 30 ASP HA . 18511 1 356 . 1 1 32 32 ASP CB C 13 40.289 0.450 . 1 . . . . 30 ASP CB . 18511 1 357 . 1 1 32 32 ASP HB2 H 1 2.885 0.030 . 2 . . . . 30 ASP HB2 . 18511 1 358 . 1 1 32 32 ASP HB3 H 1 2.694 0.030 . 2 . . . . 30 ASP HB3 . 18511 1 359 . 1 1 32 32 ASP C C 13 176.344 0.450 . 1 . . . . 30 ASP C . 18511 1 360 . 1 1 33 33 GLY N N 15 102.658 0.450 . 1 . . . . 31 GLY N . 18511 1 361 . 1 1 33 33 GLY H H 1 8.903 0.030 . 1 . . . . 31 GLY H . 18511 1 362 . 1 1 33 33 GLY CA C 13 45.127 0.450 . 1 . . . . 31 GLY CA . 18511 1 363 . 1 1 33 33 GLY HA2 H 1 4.225 0.030 . 2 . . . . 31 GLY HA2 . 18511 1 364 . 1 1 33 33 GLY HA3 H 1 3.532 0.030 . 2 . . . . 31 GLY HA3 . 18511 1 365 . 1 1 33 33 GLY C C 13 173.809 0.450 . 1 . . . . 31 GLY C . 18511 1 366 . 1 1 34 34 GLU N N 15 121.796 0.450 . 1 . . . . 32 GLU N . 18511 1 367 . 1 1 34 34 GLU H H 1 8.152 0.030 . 1 . . . . 32 GLU H . 18511 1 368 . 1 1 34 34 GLU CA C 13 54.496 0.450 . 1 . . . . 32 GLU CA . 18511 1 369 . 1 1 34 34 GLU HA H 1 4.742 0.030 . 1 . . . . 32 GLU HA . 18511 1 370 . 1 1 34 34 GLU CB C 13 31.161 0.450 . 1 . . . . 32 GLU CB . 18511 1 371 . 1 1 34 34 GLU HB2 H 1 2.153 0.030 . 2 . . . . 32 GLU HB2 . 18511 1 372 . 1 1 34 34 GLU HB3 H 1 2.039 0.030 . 2 . . . . 32 GLU HB3 . 18511 1 373 . 1 1 34 34 GLU CG C 13 35.745 0.450 . 1 . . . . 32 GLU CG . 18511 1 374 . 1 1 34 34 GLU HG2 H 1 2.211 0.030 . 2 . . . . 32 GLU HG2 . 18511 1 375 . 1 1 34 34 GLU HG3 H 1 2.341 0.030 . 2 . . . . 32 GLU HG3 . 18511 1 376 . 1 1 34 34 GLU C C 13 175.789 0.450 . 1 . . . . 32 GLU C . 18511 1 377 . 1 1 35 35 ARG N N 15 126.589 0.450 . 1 . . . . 33 ARG N . 18511 1 378 . 1 1 35 35 ARG H H 1 8.928 0.030 . 1 . . . . 33 ARG H . 18511 1 379 . 1 1 35 35 ARG CA C 13 56.344 0.450 . 1 . . . . 33 ARG CA . 18511 1 380 . 1 1 35 35 ARG HA H 1 3.927 0.030 . 1 . . . . 33 ARG HA . 18511 1 381 . 1 1 35 35 ARG CB C 13 29.803 0.450 . 1 . . . . 33 ARG CB . 18511 1 382 . 1 1 35 35 ARG HB2 H 1 1.695 0.030 . 1 . . . . 33 ARG HB2 . 18511 1 383 . 1 1 35 35 ARG HB3 H 1 1.798 0.030 . 1 . . . . 33 ARG HB3 . 18511 1 384 . 1 1 35 35 ARG CG C 13 26.480 0.450 . 1 . . . . 33 ARG CG . 18511 1 385 . 1 1 35 35 ARG HG2 H 1 1.648 0.030 . 2 . . . . 33 ARG HG2 . 18511 1 386 . 1 1 35 35 ARG HG3 H 1 1.363 0.030 . 2 . . . . 33 ARG HG3 . 18511 1 387 . 1 1 35 35 ARG CD C 13 42.590 0.450 . 1 . . . . 33 ARG CD . 18511 1 388 . 1 1 35 35 ARG HD2 H 1 2.926 0.030 . 1 . . . . 33 ARG HD2 . 18511 1 389 . 1 1 35 35 ARG HD3 H 1 2.926 0.030 . 1 . . . . 33 ARG HD3 . 18511 1 390 . 1 1 35 35 ARG C C 13 176.296 0.450 . 1 . . . . 33 ARG C . 18511 1 391 . 1 1 36 36 LEU N N 15 127.490 0.450 . 1 . . . . 34 LEU N . 18511 1 392 . 1 1 36 36 LEU H H 1 8.668 0.030 . 1 . . . . 34 LEU H . 18511 1 393 . 1 1 36 36 LEU CA C 13 53.656 0.450 . 1 . . . . 34 LEU CA . 18511 1 394 . 1 1 36 36 LEU HA H 1 4.597 0.030 . 1 . . . . 34 LEU HA . 18511 1 395 . 1 1 36 36 LEU CB C 13 44.501 0.450 . 1 . . . . 34 LEU CB . 18511 1 396 . 1 1 36 36 LEU HB2 H 1 1.553 0.030 . 2 . . . . 34 LEU HB2 . 18511 1 397 . 1 1 36 36 LEU HB3 H 1 1.278 0.030 . 2 . . . . 34 LEU HB3 . 18511 1 398 . 1 1 36 36 LEU CG C 13 26.651 0.450 . 1 . . . . 34 LEU CG . 18511 1 399 . 1 1 36 36 LEU HG H 1 0.891 0.030 . 1 . . . . 34 LEU HG . 18511 1 400 . 1 1 36 36 LEU HD11 H 1 0.592 0.030 . 1 . . . . 34 LEU HD1 . 18511 1 401 . 1 1 36 36 LEU HD12 H 1 0.592 0.030 . 1 . . . . 34 LEU HD1 . 18511 1 402 . 1 1 36 36 LEU HD13 H 1 0.592 0.030 . 1 . . . . 34 LEU HD1 . 18511 1 403 . 1 1 36 36 LEU HD21 H 1 0.902 0.030 . 1 . . . . 34 LEU HD2 . 18511 1 404 . 1 1 36 36 LEU HD22 H 1 0.902 0.030 . 1 . . . . 34 LEU HD2 . 18511 1 405 . 1 1 36 36 LEU HD23 H 1 0.902 0.030 . 1 . . . . 34 LEU HD2 . 18511 1 406 . 1 1 36 36 LEU CD1 C 13 21.942 0.450 . 1 . . . . 34 LEU CD1 . 18511 1 407 . 1 1 36 36 LEU CD2 C 13 23.036 0.450 . 1 . . . . 34 LEU CD2 . 18511 1 408 . 1 1 36 36 LEU C C 13 175.361 0.450 . 1 . . . . 34 LEU C . 18511 1 409 . 1 1 37 37 ALA N N 15 124.016 0.450 . 1 . . . . 35 ALA N . 18511 1 410 . 1 1 37 37 ALA H H 1 8.177 0.030 . 1 . . . . 35 ALA H . 18511 1 411 . 1 1 37 37 ALA CA C 13 50.039 0.450 . 1 . . . . 35 ALA CA . 18511 1 412 . 1 1 37 37 ALA HA H 1 4.549 0.030 . 1 . . . . 35 ALA HA . 18511 1 413 . 1 1 37 37 ALA HB1 H 1 1.315 0.030 . 1 . . . . 35 ALA HB . 18511 1 414 . 1 1 37 37 ALA HB2 H 1 1.315 0.030 . 1 . . . . 35 ALA HB . 18511 1 415 . 1 1 37 37 ALA HB3 H 1 1.315 0.030 . 1 . . . . 35 ALA HB . 18511 1 416 . 1 1 37 37 ALA CB C 13 21.822 0.450 . 1 . . . . 35 ALA CB . 18511 1 417 . 1 1 37 37 ALA C C 13 175.757 0.450 . 1 . . . . 35 ALA C . 18511 1 418 . 1 1 38 38 SER N N 15 114.574 0.450 . 1 . . . . 36 SER N . 18511 1 419 . 1 1 38 38 SER H H 1 8.444 0.030 . 1 . . . . 36 SER H . 18511 1 420 . 1 1 38 38 SER CA C 13 57.610 0.450 . 1 . . . . 36 SER CA . 18511 1 421 . 1 1 38 38 SER HA H 1 4.440 0.030 . 1 . . . . 36 SER HA . 18511 1 422 . 1 1 38 38 SER CB C 13 62.056 0.450 . 1 . . . . 36 SER CB . 18511 1 423 . 1 1 38 38 SER HB2 H 1 4.148 0.030 . 2 . . . . 36 SER HB2 . 18511 1 424 . 1 1 38 38 SER HB3 H 1 3.663 0.030 . 2 . . . . 36 SER HB3 . 18511 1 425 . 1 1 38 38 SER C C 13 174.005 0.450 . 1 . . . . 36 SER C . 18511 1 426 . 1 1 39 39 GLN N N 15 126.057 0.450 . 1 . . . . 37 GLN N . 18511 1 427 . 1 1 39 39 GLN H H 1 8.477 0.030 . 1 . . . . 37 GLN H . 18511 1 428 . 1 1 39 39 GLN CA C 13 55.433 0.450 . 1 . . . . 37 GLN CA . 18511 1 429 . 1 1 39 39 GLN HA H 1 4.452 0.030 . 1 . . . . 37 GLN HA . 18511 1 430 . 1 1 39 39 GLN CB C 13 29.970 0.450 . 1 . . . . 37 GLN CB . 18511 1 431 . 1 1 39 39 GLN HB2 H 1 2.116 0.030 . 2 . . . . 37 GLN HB2 . 18511 1 432 . 1 1 39 39 GLN HB3 H 1 2.051 0.030 . 2 . . . . 37 GLN HB3 . 18511 1 433 . 1 1 39 39 GLN CG C 13 32.857 0.450 . 1 . . . . 37 GLN CG . 18511 1 434 . 1 1 39 39 GLN HG2 H 1 2.264 0.030 . 1 . . . . 37 GLN HG2 . 18511 1 435 . 1 1 39 39 GLN HG3 H 1 2.264 0.030 . 1 . . . . 37 GLN HG3 . 18511 1 436 . 1 1 39 39 GLN NE2 N 15 111.094 0.450 . 1 . . . . 37 GLN NE2 . 18511 1 437 . 1 1 39 39 GLN HE21 H 1 7.755 0.030 . 2 . . . . 37 GLN HE21 . 18511 1 438 . 1 1 39 39 GLN HE22 H 1 6.844 0.030 . 2 . . . . 37 GLN HE22 . 18511 1 439 . 1 1 39 39 GLN C C 13 175.599 0.450 . 1 . . . . 37 GLN C . 18511 1 440 . 1 1 41 41 ARG CA C 13 57.143 0.450 . 1 . . . . 39 ARG CA . 18511 1 441 . 1 1 41 41 ARG HA H 1 4.228 0.030 . 1 . . . . 39 ARG HA . 18511 1 442 . 1 1 41 41 ARG CB C 13 30.504 0.450 . 1 . . . . 39 ARG CB . 18511 1 443 . 1 1 41 41 ARG HB2 H 1 2.049 0.030 . 2 . . . . 39 ARG HB2 . 18511 1 444 . 1 1 41 41 ARG HB3 H 1 1.961 0.030 . 2 . . . . 39 ARG HB3 . 18511 1 445 . 1 1 41 41 ARG CG C 13 28.387 0.450 . 1 . . . . 39 ARG CG . 18511 1 446 . 1 1 41 41 ARG HG2 H 1 1.644 0.030 . 1 . . . . 39 ARG HG2 . 18511 1 447 . 1 1 41 41 ARG HG3 H 1 1.644 0.030 . 1 . . . . 39 ARG HG3 . 18511 1 448 . 1 1 41 41 ARG CD C 13 42.802 0.450 . 1 . . . . 39 ARG CD . 18511 1 449 . 1 1 41 41 ARG HD2 H 1 3.295 0.030 . 1 . . . . 39 ARG HD2 . 18511 1 450 . 1 1 41 41 ARG HD3 H 1 3.295 0.030 . 1 . . . . 39 ARG HD3 . 18511 1 451 . 1 1 41 41 ARG NE N 15 82.155 0.450 . 1 . . . . 39 ARG NE . 18511 1 452 . 1 1 41 41 ARG HE H 1 7.173 0.030 . 1 . . . . 39 ARG HE . 18511 1 453 . 1 1 41 41 ARG C C 13 174.776 0.450 . 1 . . . . 39 ARG C . 18511 1 454 . 1 1 42 42 VAL N N 15 119.931 0.450 . 1 . . . . 40 VAL N . 18511 1 455 . 1 1 42 42 VAL H H 1 7.662 0.030 . 1 . . . . 40 VAL H . 18511 1 456 . 1 1 42 42 VAL CA C 13 61.663 0.450 . 1 . . . . 40 VAL CA . 18511 1 457 . 1 1 42 42 VAL HA H 1 4.602 0.030 . 1 . . . . 40 VAL HA . 18511 1 458 . 1 1 42 42 VAL CB C 13 32.800 0.450 . 1 . . . . 40 VAL CB . 18511 1 459 . 1 1 42 42 VAL HB H 1 2.275 0.030 . 1 . . . . 40 VAL HB . 18511 1 460 . 1 1 42 42 VAL HG11 H 1 0.692 0.030 . 1 . . . . 40 VAL HG1 . 18511 1 461 . 1 1 42 42 VAL HG12 H 1 0.692 0.030 . 1 . . . . 40 VAL HG1 . 18511 1 462 . 1 1 42 42 VAL HG13 H 1 0.692 0.030 . 1 . . . . 40 VAL HG1 . 18511 1 463 . 1 1 42 42 VAL HG21 H 1 0.979 0.030 . 1 . . . . 40 VAL HG2 . 18511 1 464 . 1 1 42 42 VAL HG22 H 1 0.979 0.030 . 1 . . . . 40 VAL HG2 . 18511 1 465 . 1 1 42 42 VAL HG23 H 1 0.979 0.030 . 1 . . . . 40 VAL HG2 . 18511 1 466 . 1 1 42 42 VAL CG1 C 13 21.359 0.450 . 1 . . . . 40 VAL CG1 . 18511 1 467 . 1 1 42 42 VAL CG2 C 13 21.348 0.450 . 1 . . . . 40 VAL CG2 . 18511 1 468 . 1 1 42 42 VAL C C 13 174.854 0.450 . 1 . . . . 40 VAL C . 18511 1 469 . 1 1 43 43 GLN N N 15 125.689 0.450 . 1 . . . . 41 GLN N . 18511 1 470 . 1 1 43 43 GLN H H 1 8.937 0.030 . 1 . . . . 41 GLN H . 18511 1 471 . 1 1 43 43 GLN CA C 13 53.656 0.450 . 1 . . . . 41 GLN CA . 18511 1 472 . 1 1 43 43 GLN HA H 1 4.570 0.030 . 1 . . . . 41 GLN HA . 18511 1 473 . 1 1 43 43 GLN CB C 13 31.817 0.450 . 1 . . . . 41 GLN CB . 18511 1 474 . 1 1 43 43 GLN HB2 H 1 1.884 0.030 . 2 . . . . 41 GLN HB2 . 18511 1 475 . 1 1 43 43 GLN HB3 H 1 1.744 0.030 . 2 . . . . 41 GLN HB3 . 18511 1 476 . 1 1 43 43 GLN CG C 13 33.526 0.450 . 1 . . . . 41 GLN CG . 18511 1 477 . 1 1 43 43 GLN HG2 H 1 2.154 0.030 . 2 . . . . 41 GLN HG2 . 18511 1 478 . 1 1 43 43 GLN HG3 H 1 2.100 0.030 . 2 . . . . 41 GLN HG3 . 18511 1 479 . 1 1 43 43 GLN NE2 N 15 111.968 0.450 . 1 . . . . 41 GLN NE2 . 18511 1 480 . 1 1 43 43 GLN HE21 H 1 7.416 0.030 . 2 . . . . 41 GLN HE21 . 18511 1 481 . 1 1 43 43 GLN HE22 H 1 6.689 0.030 . 2 . . . . 41 GLN HE22 . 18511 1 482 . 1 1 43 43 GLN C C 13 173.952 0.450 . 1 . . . . 41 GLN C . 18511 1 483 . 1 1 44 44 LEU N N 15 123.562 0.450 . 1 . . . . 42 LEU N . 18511 1 484 . 1 1 44 44 LEU H H 1 8.231 0.030 . 1 . . . . 42 LEU H . 18511 1 485 . 1 1 44 44 LEU CA C 13 52.931 0.450 . 1 . . . . 42 LEU CA . 18511 1 486 . 1 1 44 44 LEU HA H 1 4.984 0.030 . 1 . . . . 42 LEU HA . 18511 1 487 . 1 1 44 44 LEU CB C 13 42.474 0.450 . 1 . . . . 42 LEU CB . 18511 1 488 . 1 1 44 44 LEU HB2 H 1 1.613 0.030 . 2 . . . . 42 LEU HB2 . 18511 1 489 . 1 1 44 44 LEU HB3 H 1 1.281 0.030 . 2 . . . . 42 LEU HB3 . 18511 1 490 . 1 1 44 44 LEU CG C 13 27.322 0.450 . 1 . . . . 42 LEU CG . 18511 1 491 . 1 1 44 44 LEU HG H 1 1.219 0.030 . 1 . . . . 42 LEU HG . 18511 1 492 . 1 1 44 44 LEU HD11 H 1 0.686 0.030 . 1 . . . . 42 LEU HD1 . 18511 1 493 . 1 1 44 44 LEU HD12 H 1 0.686 0.030 . 1 . . . . 42 LEU HD1 . 18511 1 494 . 1 1 44 44 LEU HD13 H 1 0.686 0.030 . 1 . . . . 42 LEU HD1 . 18511 1 495 . 1 1 44 44 LEU HD21 H 1 0.271 0.030 . 1 . . . . 42 LEU HD2 . 18511 1 496 . 1 1 44 44 LEU HD22 H 1 0.271 0.030 . 1 . . . . 42 LEU HD2 . 18511 1 497 . 1 1 44 44 LEU HD23 H 1 0.271 0.030 . 1 . . . . 42 LEU HD2 . 18511 1 498 . 1 1 44 44 LEU CD1 C 13 24.877 0.450 . 1 . . . . 42 LEU CD1 . 18511 1 499 . 1 1 44 44 LEU CD2 C 13 23.570 0.450 . 1 . . . . 42 LEU CD2 . 18511 1 500 . 1 1 44 44 LEU C C 13 176.565 0.450 . 1 . . . . 42 LEU C . 18511 1 501 . 1 1 45 45 GLU N N 15 124.016 0.450 . 1 . . . . 43 GLU N . 18511 1 502 . 1 1 45 45 GLU H H 1 9.309 0.030 . 1 . . . . 43 GLU H . 18511 1 503 . 1 1 45 45 GLU CA C 13 54.723 0.450 . 1 . . . . 43 GLU CA . 18511 1 504 . 1 1 45 45 GLU HA H 1 4.656 0.030 . 1 . . . . 43 GLU HA . 18511 1 505 . 1 1 45 45 GLU CB C 13 32.841 0.450 . 1 . . . . 43 GLU CB . 18511 1 506 . 1 1 45 45 GLU HB2 H 1 1.781 0.030 . 2 . . . . 43 GLU HB2 . 18511 1 507 . 1 1 45 45 GLU HB3 H 1 1.910 0.030 . 2 . . . . 43 GLU HB3 . 18511 1 508 . 1 1 45 45 GLU CG C 13 35.788 0.450 . 1 . . . . 43 GLU CG . 18511 1 509 . 1 1 45 45 GLU HG2 H 1 2.038 0.030 . 2 . . . . 43 GLU HG2 . 18511 1 510 . 1 1 45 45 GLU HG3 H 1 1.966 0.030 . 2 . . . . 43 GLU HG3 . 18511 1 511 . 1 1 45 45 GLU C C 13 175.346 0.450 . 1 . . . . 43 GLU C . 18511 1 512 . 1 1 46 46 GLN N N 15 125.207 0.450 . 1 . . . . 44 GLN N . 18511 1 513 . 1 1 46 46 GLN H H 1 8.822 0.030 . 1 . . . . 44 GLN H . 18511 1 514 . 1 1 46 46 GLN CA C 13 54.832 0.450 . 1 . . . . 44 GLN CA . 18511 1 515 . 1 1 46 46 GLN HA H 1 4.928 0.030 . 1 . . . . 44 GLN HA . 18511 1 516 . 1 1 46 46 GLN CB C 13 30.726 0.450 . 1 . . . . 44 GLN CB . 18511 1 517 . 1 1 46 46 GLN HB2 H 1 2.146 0.030 . 1 . . . . 44 GLN HB2 . 18511 1 518 . 1 1 46 46 GLN HB3 H 1 2.146 0.030 . 1 . . . . 44 GLN HB3 . 18511 1 519 . 1 1 46 46 GLN CG C 13 33.517 0.450 . 1 . . . . 44 GLN CG . 18511 1 520 . 1 1 46 46 GLN HG2 H 1 2.484 0.030 . 2 . . . . 44 GLN HG2 . 18511 1 521 . 1 1 46 46 GLN HG3 H 1 2.390 0.030 . 2 . . . . 44 GLN HG3 . 18511 1 522 . 1 1 46 46 GLN NE2 N 15 111.515 0.450 . 1 . . . . 44 GLN NE2 . 18511 1 523 . 1 1 46 46 GLN HE21 H 1 7.773 0.030 . 2 . . . . 44 GLN HE21 . 18511 1 524 . 1 1 46 46 GLN HE22 H 1 6.920 0.030 . 2 . . . . 44 GLN HE22 . 18511 1 525 . 1 1 46 46 GLN C C 13 174.332 0.450 . 1 . . . . 44 GLN C . 18511 1 526 . 1 1 47 47 ALA N N 15 130.080 0.450 . 1 . . . . 45 ALA N . 18511 1 527 . 1 1 47 47 ALA H H 1 8.603 0.030 . 1 . . . . 45 ALA H . 18511 1 528 . 1 1 47 47 ALA CA C 13 50.716 0.450 . 1 . . . . 45 ALA CA . 18511 1 529 . 1 1 47 47 ALA HA H 1 4.672 0.030 . 1 . . . . 45 ALA HA . 18511 1 530 . 1 1 47 47 ALA HB1 H 1 1.264 0.030 . 1 . . . . 45 ALA HB . 18511 1 531 . 1 1 47 47 ALA HB2 H 1 1.264 0.030 . 1 . . . . 45 ALA HB . 18511 1 532 . 1 1 47 47 ALA HB3 H 1 1.264 0.030 . 1 . . . . 45 ALA HB . 18511 1 533 . 1 1 47 47 ALA CB C 13 18.798 0.450 . 1 . . . . 45 ALA CB . 18511 1 534 . 1 1 47 47 ALA C C 13 177.056 0.450 . 1 . . . . 45 ALA C . 18511 1 535 . 1 1 48 48 GLY CA C 13 46.885 0.450 . 1 . . . . 46 GLY CA . 18511 1 536 . 1 1 48 48 GLY HA2 H 1 3.997 0.030 . 2 . . . . 46 GLY HA2 . 18511 1 537 . 1 1 48 48 GLY HA3 H 1 3.601 0.030 . 2 . . . . 46 GLY HA3 . 18511 1 538 . 1 1 49 49 ALA CA C 13 53.068 0.450 . 1 . . . . 47 ALA CA . 18511 1 539 . 1 1 49 49 ALA HA H 1 4.183 0.030 . 1 . . . . 47 ALA HA . 18511 1 540 . 1 1 49 49 ALA HB1 H 1 1.438 0.030 . 1 . . . . 47 ALA HB . 18511 1 541 . 1 1 49 49 ALA HB2 H 1 1.438 0.030 . 1 . . . . 47 ALA HB . 18511 1 542 . 1 1 49 49 ALA HB3 H 1 1.438 0.030 . 1 . . . . 47 ALA HB . 18511 1 543 . 1 1 49 49 ALA CB C 13 18.714 0.450 . 1 . . . . 47 ALA CB . 18511 1 544 . 1 1 49 49 ALA C C 13 176.586 0.450 . 1 . . . . 47 ALA C . 18511 1 545 . 1 1 50 50 ARG N N 15 119.282 0.450 . 1 . . . . 48 ARG N . 18511 1 546 . 1 1 50 50 ARG H H 1 7.725 0.030 . 1 . . . . 48 ARG H . 18511 1 547 . 1 1 50 50 ARG CA C 13 55.672 0.450 . 1 . . . . 48 ARG CA . 18511 1 548 . 1 1 50 50 ARG HA H 1 4.635 0.030 . 1 . . . . 48 ARG HA . 18511 1 549 . 1 1 50 50 ARG CB C 13 31.413 0.450 . 1 . . . . 48 ARG CB . 18511 1 550 . 1 1 50 50 ARG HB2 H 1 1.864 0.030 . 2 . . . . 48 ARG HB2 . 18511 1 551 . 1 1 50 50 ARG HB3 H 1 1.627 0.030 . 2 . . . . 48 ARG HB3 . 18511 1 552 . 1 1 50 50 ARG CG C 13 28.016 0.450 . 1 . . . . 48 ARG CG . 18511 1 553 . 1 1 50 50 ARG HG2 H 1 1.151 0.030 . 1 . . . . 48 ARG HG2 . 18511 1 554 . 1 1 50 50 ARG HG3 H 1 1.151 0.030 . 1 . . . . 48 ARG HG3 . 18511 1 555 . 1 1 50 50 ARG CD C 13 43.512 0.450 . 1 . . . . 48 ARG CD . 18511 1 556 . 1 1 50 50 ARG HD2 H 1 3.133 0.030 . 1 . . . . 48 ARG HD2 . 18511 1 557 . 1 1 50 50 ARG HD3 H 1 3.133 0.030 . 1 . . . . 48 ARG HD3 . 18511 1 558 . 1 1 50 50 ARG C C 13 174.514 0.450 . 1 . . . . 48 ARG C . 18511 1 559 . 1 1 51 51 GLN N N 15 125.499 0.450 . 1 . . . . 49 GLN N . 18511 1 560 . 1 1 51 51 GLN H H 1 9.086 0.030 . 1 . . . . 49 GLN H . 18511 1 561 . 1 1 51 51 GLN CA C 13 53.404 0.450 . 1 . . . . 49 GLN CA . 18511 1 562 . 1 1 51 51 GLN HA H 1 4.961 0.030 . 1 . . . . 49 GLN HA . 18511 1 563 . 1 1 51 51 GLN CB C 13 30.133 0.450 . 1 . . . . 49 GLN CB . 18511 1 564 . 1 1 51 51 GLN HB2 H 1 2.554 0.030 . 2 . . . . 49 GLN HB2 . 18511 1 565 . 1 1 51 51 GLN HB3 H 1 2.046 0.030 . 2 . . . . 49 GLN HB3 . 18511 1 566 . 1 1 51 51 GLN CG C 13 33.144 0.450 . 1 . . . . 49 GLN CG . 18511 1 567 . 1 1 51 51 GLN HG2 H 1 2.355 0.030 . 2 . . . . 49 GLN HG2 . 18511 1 568 . 1 1 51 51 GLN HG3 H 1 2.103 0.030 . 2 . . . . 49 GLN HG3 . 18511 1 569 . 1 1 51 51 GLN NE2 N 15 112.261 0.450 . 1 . . . . 49 GLN NE2 . 18511 1 570 . 1 1 51 51 GLN HE21 H 1 6.818 0.030 . 2 . . . . 49 GLN HE21 . 18511 1 571 . 1 1 51 51 GLN HE22 H 1 6.649 0.030 . 2 . . . . 49 GLN HE22 . 18511 1 572 . 1 1 51 51 GLN C C 13 174.427 0.450 . 1 . . . . 49 GLN C . 18511 1 573 . 1 1 52 52 VAL N N 15 121.957 0.450 . 1 . . . . 50 VAL N . 18511 1 574 . 1 1 52 52 VAL H H 1 8.688 0.030 . 1 . . . . 50 VAL H . 18511 1 575 . 1 1 52 52 VAL CA C 13 60.314 0.450 . 1 . . . . 50 VAL CA . 18511 1 576 . 1 1 52 52 VAL HA H 1 5.185 0.030 . 1 . . . . 50 VAL HA . 18511 1 577 . 1 1 52 52 VAL CB C 13 36.154 0.450 . 1 . . . . 50 VAL CB . 18511 1 578 . 1 1 52 52 VAL HB H 1 1.785 0.030 . 1 . . . . 50 VAL HB . 18511 1 579 . 1 1 52 52 VAL HG11 H 1 0.644 0.030 . 1 . . . . 50 VAL HG1 . 18511 1 580 . 1 1 52 52 VAL HG12 H 1 0.644 0.030 . 1 . . . . 50 VAL HG1 . 18511 1 581 . 1 1 52 52 VAL HG13 H 1 0.644 0.030 . 1 . . . . 50 VAL HG1 . 18511 1 582 . 1 1 52 52 VAL HG21 H 1 0.799 0.030 . 1 . . . . 50 VAL HG2 . 18511 1 583 . 1 1 52 52 VAL HG22 H 1 0.799 0.030 . 1 . . . . 50 VAL HG2 . 18511 1 584 . 1 1 52 52 VAL HG23 H 1 0.799 0.030 . 1 . . . . 50 VAL HG2 . 18511 1 585 . 1 1 52 52 VAL CG1 C 13 21.411 0.450 . 1 . . . . 50 VAL CG1 . 18511 1 586 . 1 1 52 52 VAL CG2 C 13 21.493 0.450 . 1 . . . . 50 VAL CG2 . 18511 1 587 . 1 1 52 52 VAL C C 13 173.714 0.450 . 1 . . . . 50 VAL C . 18511 1 588 . 1 1 53 53 LEU N N 15 129.580 0.450 . 1 . . . . 51 LEU N . 18511 1 589 . 1 1 53 53 LEU H H 1 8.380 0.030 . 1 . . . . 51 LEU H . 18511 1 590 . 1 1 53 53 LEU CA C 13 53.536 0.450 . 1 . . . . 51 LEU CA . 18511 1 591 . 1 1 53 53 LEU HA H 1 4.389 0.030 . 1 . . . . 51 LEU HA . 18511 1 592 . 1 1 53 53 LEU CB C 13 42.056 0.450 . 1 . . . . 51 LEU CB . 18511 1 593 . 1 1 53 53 LEU HB2 H 1 0.295 0.030 . 2 . . . . 51 LEU HB2 . 18511 1 594 . 1 1 53 53 LEU HB3 H 1 -0.762 0.030 . 2 . . . . 51 LEU HB3 . 18511 1 595 . 1 1 53 53 LEU CG C 13 27.342 0.450 . 1 . . . . 51 LEU CG . 18511 1 596 . 1 1 53 53 LEU HG H 1 0.164 0.030 . 1 . . . . 51 LEU HG . 18511 1 597 . 1 1 53 53 LEU HD11 H 1 0.758 0.030 . 1 . . . . 51 LEU HD1 . 18511 1 598 . 1 1 53 53 LEU HD12 H 1 0.758 0.030 . 1 . . . . 51 LEU HD1 . 18511 1 599 . 1 1 53 53 LEU HD13 H 1 0.758 0.030 . 1 . . . . 51 LEU HD1 . 18511 1 600 . 1 1 53 53 LEU HD21 H 1 0.146 0.030 . 1 . . . . 51 LEU HD2 . 18511 1 601 . 1 1 53 53 LEU HD22 H 1 0.146 0.030 . 1 . . . . 51 LEU HD2 . 18511 1 602 . 1 1 53 53 LEU HD23 H 1 0.146 0.030 . 1 . . . . 51 LEU HD2 . 18511 1 603 . 1 1 53 53 LEU CD1 C 13 26.874 0.450 . 1 . . . . 51 LEU CD1 . 18511 1 604 . 1 1 53 53 LEU CD2 C 13 24.909 0.450 . 1 . . . . 51 LEU CD2 . 18511 1 605 . 1 1 53 53 LEU C C 13 174.427 0.450 . 1 . . . . 51 LEU C . 18511 1 606 . 1 1 54 54 ARG N N 15 125.706 0.450 . 1 . . . . 52 ARG N . 18511 1 607 . 1 1 54 54 ARG H H 1 8.956 0.030 . 1 . . . . 52 ARG H . 18511 1 608 . 1 1 54 54 ARG CA C 13 53.992 0.450 . 1 . . . . 52 ARG CA . 18511 1 609 . 1 1 54 54 ARG HA H 1 5.255 0.030 . 1 . . . . 52 ARG HA . 18511 1 610 . 1 1 54 54 ARG CB C 13 33.497 0.450 . 1 . . . . 52 ARG CB . 18511 1 611 . 1 1 54 54 ARG HB2 H 1 1.587 0.030 . 2 . . . . 52 ARG HB2 . 18511 1 612 . 1 1 54 54 ARG HB3 H 1 1.421 0.030 . 2 . . . . 52 ARG HB3 . 18511 1 613 . 1 1 54 54 ARG CG C 13 28.901 0.450 . 1 . . . . 52 ARG CG . 18511 1 614 . 1 1 54 54 ARG HG2 H 1 1.388 0.030 . 2 . . . . 52 ARG HG2 . 18511 1 615 . 1 1 54 54 ARG HG3 H 1 1.238 0.030 . 2 . . . . 52 ARG HG3 . 18511 1 616 . 1 1 54 54 ARG CD C 13 42.819 0.450 . 1 . . . . 52 ARG CD . 18511 1 617 . 1 1 54 54 ARG HD2 H 1 3.027 0.030 . 1 . . . . 52 ARG HD2 . 18511 1 618 . 1 1 54 54 ARG HD3 H 1 3.027 0.030 . 1 . . . . 52 ARG HD3 . 18511 1 619 . 1 1 54 54 ARG NE N 15 84.811 0.450 . 1 . . . . 52 ARG NE . 18511 1 620 . 1 1 54 54 ARG HE H 1 7.543 0.030 . 1 . . . . 52 ARG HE . 18511 1 621 . 1 1 54 54 ARG C C 13 174.981 0.450 . 1 . . . . 52 ARG C . 18511 1 622 . 1 1 55 55 VAL N N 15 123.212 0.450 . 1 . . . . 53 VAL N . 18511 1 623 . 1 1 55 55 VAL H H 1 8.511 0.030 . 1 . . . . 53 VAL H . 18511 1 624 . 1 1 55 55 VAL CA C 13 61.092 0.450 . 1 . . . . 53 VAL CA . 18511 1 625 . 1 1 55 55 VAL HA H 1 4.619 0.030 . 1 . . . . 53 VAL HA . 18511 1 626 . 1 1 55 55 VAL CB C 13 34.527 0.450 . 1 . . . . 53 VAL CB . 18511 1 627 . 1 1 55 55 VAL HB H 1 1.725 0.030 . 1 . . . . 53 VAL HB . 18511 1 628 . 1 1 55 55 VAL HG11 H 1 0.665 0.030 . 1 . . . . 53 VAL HG1 . 18511 1 629 . 1 1 55 55 VAL HG12 H 1 0.665 0.030 . 1 . . . . 53 VAL HG1 . 18511 1 630 . 1 1 55 55 VAL HG13 H 1 0.665 0.030 . 1 . . . . 53 VAL HG1 . 18511 1 631 . 1 1 55 55 VAL HG21 H 1 0.742 0.030 . 1 . . . . 53 VAL HG2 . 18511 1 632 . 1 1 55 55 VAL HG22 H 1 0.742 0.030 . 1 . . . . 53 VAL HG2 . 18511 1 633 . 1 1 55 55 VAL HG23 H 1 0.742 0.030 . 1 . . . . 53 VAL HG2 . 18511 1 634 . 1 1 55 55 VAL CG1 C 13 20.728 0.450 . 1 . . . . 53 VAL CG1 . 18511 1 635 . 1 1 55 55 VAL CG2 C 13 20.779 0.450 . 1 . . . . 53 VAL CG2 . 18511 1 636 . 1 1 55 55 VAL C C 13 175.124 0.450 . 1 . . . . 53 VAL C . 18511 1 637 . 1 1 56 56 GLN N N 15 126.653 0.450 . 1 . . . . 54 GLN N . 18511 1 638 . 1 1 56 56 GLN H H 1 8.509 0.030 . 1 . . . . 54 GLN H . 18511 1 639 . 1 1 56 56 GLN CA C 13 55.022 0.450 . 1 . . . . 54 GLN CA . 18511 1 640 . 1 1 56 56 GLN HA H 1 4.518 0.030 . 1 . . . . 54 GLN HA . 18511 1 641 . 1 1 56 56 GLN CB C 13 29.749 0.450 . 1 . . . . 54 GLN CB . 18511 1 642 . 1 1 56 56 GLN HB2 H 1 1.891 0.030 . 2 . . . . 54 GLN HB2 . 18511 1 643 . 1 1 56 56 GLN HB3 H 1 1.961 0.030 . 2 . . . . 54 GLN HB3 . 18511 1 644 . 1 1 56 56 GLN CG C 13 34.212 0.450 . 1 . . . . 54 GLN CG . 18511 1 645 . 1 1 56 56 GLN HG2 H 1 2.313 0.030 . 2 . . . . 54 GLN HG2 . 18511 1 646 . 1 1 56 56 GLN HG3 H 1 2.141 0.030 . 2 . . . . 54 GLN HG3 . 18511 1 647 . 1 1 56 56 GLN NE2 N 15 111.713 0.450 . 1 . . . . 54 GLN NE2 . 18511 1 648 . 1 1 56 56 GLN HE21 H 1 7.533 0.030 . 2 . . . . 54 GLN HE21 . 18511 1 649 . 1 1 56 56 GLN HE22 H 1 6.696 0.030 . 2 . . . . 54 GLN HE22 . 18511 1 650 . 1 1 56 56 GLN C C 13 176.296 0.450 . 1 . . . . 54 GLN C . 18511 1 651 . 1 1 57 57 GLY N N 15 114.559 0.450 . 1 . . . . 55 GLY N . 18511 1 652 . 1 1 57 57 GLY H H 1 8.420 0.030 . 1 . . . . 55 GLY H . 18511 1 653 . 1 1 57 57 GLY CA C 13 47.319 0.450 . 1 . . . . 55 GLY CA . 18511 1 654 . 1 1 57 57 GLY HA2 H 1 3.654 0.030 . 2 . . . . 55 GLY HA2 . 18511 1 655 . 1 1 57 57 GLY HA3 H 1 3.478 0.030 . 2 . . . . 55 GLY HA3 . 18511 1 656 . 1 1 57 57 GLY C C 13 174.585 0.450 . 1 . . . . 55 GLY C . 18511 1 657 . 1 1 58 58 ALA N N 15 122.793 0.450 . 1 . . . . 56 ALA N . 18511 1 658 . 1 1 58 58 ALA H H 1 8.977 0.030 . 1 . . . . 56 ALA H . 18511 1 659 . 1 1 58 58 ALA CA C 13 53.051 0.450 . 1 . . . . 56 ALA CA . 18511 1 660 . 1 1 58 58 ALA HA H 1 4.088 0.030 . 1 . . . . 56 ALA HA . 18511 1 661 . 1 1 58 58 ALA HB1 H 1 1.168 0.030 . 1 . . . . 56 ALA HB . 18511 1 662 . 1 1 58 58 ALA HB2 H 1 1.168 0.030 . 1 . . . . 56 ALA HB . 18511 1 663 . 1 1 58 58 ALA HB3 H 1 1.168 0.030 . 1 . . . . 56 ALA HB . 18511 1 664 . 1 1 58 58 ALA CB C 13 18.051 0.450 . 1 . . . . 56 ALA CB . 18511 1 665 . 1 1 58 58 ALA C C 13 177.120 0.450 . 1 . . . . 56 ALA C . 18511 1 666 . 1 1 59 59 ARG N N 15 122.118 0.450 . 1 . . . . 57 ARG N . 18511 1 667 . 1 1 59 59 ARG H H 1 9.709 0.030 . 1 . . . . 57 ARG H . 18511 1 668 . 1 1 59 59 ARG CA C 13 53.236 0.450 . 1 . . . . 57 ARG CA . 18511 1 669 . 1 1 59 59 ARG HA H 1 4.751 0.030 . 1 . . . . 57 ARG HA . 18511 1 670 . 1 1 59 59 ARG CB C 13 33.526 0.450 . 1 . . . . 57 ARG CB . 18511 1 671 . 1 1 59 59 ARG HB2 H 1 2.000 0.030 . 2 . . . . 57 ARG HB2 . 18511 1 672 . 1 1 59 59 ARG HB3 H 1 1.772 0.030 . 2 . . . . 57 ARG HB3 . 18511 1 673 . 1 1 59 59 ARG CG C 13 25.603 0.450 . 1 . . . . 57 ARG CG . 18511 1 674 . 1 1 59 59 ARG HG2 H 1 1.724 0.030 . 1 . . . . 57 ARG HG2 . 18511 1 675 . 1 1 59 59 ARG HG3 H 1 1.724 0.030 . 1 . . . . 57 ARG HG3 . 18511 1 676 . 1 1 59 59 ARG CD C 13 43.594 0.450 . 1 . . . . 57 ARG CD . 18511 1 677 . 1 1 59 59 ARG HD2 H 1 3.124 0.030 . 1 . . . . 57 ARG HD2 . 18511 1 678 . 1 1 59 59 ARG HD3 H 1 3.124 0.030 . 1 . . . . 57 ARG HD3 . 18511 1 679 . 1 1 59 59 ARG C C 13 177.231 0.450 . 1 . . . . 57 ARG C . 18511 1 680 . 1 1 61 61 GLY CA C 13 45.899 0.450 . 1 . . . . 59 GLY CA . 18511 1 681 . 1 1 61 61 GLY HA2 H 1 4.077 0.030 . 2 . . . . 59 GLY HA2 . 18511 1 682 . 1 1 61 61 GLY HA3 H 1 3.829 0.030 . 2 . . . . 59 GLY HA3 . 18511 1 683 . 1 1 61 61 GLY C C 13 174.202 0.450 . 1 . . . . 59 GLY C . 18511 1 684 . 1 1 62 62 ASP N N 15 116.489 0.450 . 1 . . . . 60 ASP N . 18511 1 685 . 1 1 62 62 ASP H H 1 8.300 0.030 . 1 . . . . 60 ASP H . 18511 1 686 . 1 1 62 62 ASP CA C 13 54.854 0.450 . 1 . . . . 60 ASP CA . 18511 1 687 . 1 1 62 62 ASP HA H 1 4.642 0.030 . 1 . . . . 60 ASP HA . 18511 1 688 . 1 1 62 62 ASP CB C 13 41.130 0.450 . 1 . . . . 60 ASP CB . 18511 1 689 . 1 1 62 62 ASP HB2 H 1 2.831 0.030 . 2 . . . . 60 ASP HB2 . 18511 1 690 . 1 1 62 62 ASP HB3 H 1 2.574 0.030 . 2 . . . . 60 ASP HB3 . 18511 1 691 . 1 1 62 62 ASP C C 13 176.692 0.450 . 1 . . . . 60 ASP C . 18511 1 692 . 1 1 63 63 ALA N N 15 122.793 0.450 . 1 . . . . 61 ALA N . 18511 1 693 . 1 1 63 63 ALA H H 1 7.551 0.030 . 1 . . . . 61 ALA H . 18511 1 694 . 1 1 63 63 ALA CA C 13 52.732 0.450 . 1 . . . . 61 ALA CA . 18511 1 695 . 1 1 63 63 ALA HA H 1 4.105 0.030 . 1 . . . . 61 ALA HA . 18511 1 696 . 1 1 63 63 ALA HB1 H 1 1.675 0.030 . 1 . . . . 61 ALA HB . 18511 1 697 . 1 1 63 63 ALA HB2 H 1 1.675 0.030 . 1 . . . . 61 ALA HB . 18511 1 698 . 1 1 63 63 ALA HB3 H 1 1.675 0.030 . 1 . . . . 61 ALA HB . 18511 1 699 . 1 1 63 63 ALA CB C 13 19.806 0.450 . 1 . . . . 61 ALA CB . 18511 1 700 . 1 1 63 63 ALA C C 13 176.581 0.450 . 1 . . . . 61 ALA C . 18511 1 701 . 1 1 64 64 GLY N N 15 108.029 0.450 . 1 . . . . 62 GLY N . 18511 1 702 . 1 1 64 64 GLY H H 1 8.720 0.030 . 1 . . . . 62 GLY H . 18511 1 703 . 1 1 64 64 GLY CA C 13 44.826 0.450 . 1 . . . . 62 GLY CA . 18511 1 704 . 1 1 64 64 GLY HA2 H 1 4.734 0.030 . 2 . . . . 62 GLY HA2 . 18511 1 705 . 1 1 64 64 GLY HA3 H 1 3.972 0.030 . 2 . . . . 62 GLY HA3 . 18511 1 706 . 1 1 64 64 GLY C C 13 171.274 0.450 . 1 . . . . 62 GLY C . 18511 1 707 . 1 1 65 65 GLU N N 15 122.343 0.450 . 1 . . . . 63 GLU N . 18511 1 708 . 1 1 65 65 GLU H H 1 9.038 0.030 . 1 . . . . 63 GLU H . 18511 1 709 . 1 1 65 65 GLU CA C 13 55.309 0.450 . 1 . . . . 63 GLU CA . 18511 1 710 . 1 1 65 65 GLU HA H 1 5.134 0.030 . 1 . . . . 63 GLU HA . 18511 1 711 . 1 1 65 65 GLU CB C 13 31.183 0.450 . 1 . . . . 63 GLU CB . 18511 1 712 . 1 1 65 65 GLU HB2 H 1 2.090 0.030 . 1 . . . . 63 GLU HB2 . 18511 1 713 . 1 1 65 65 GLU HB3 H 1 1.967 0.030 . 1 . . . . 63 GLU HB3 . 18511 1 714 . 1 1 65 65 GLU CG C 13 37.582 0.450 . 1 . . . . 63 GLU CG . 18511 1 715 . 1 1 65 65 GLU HG2 H 1 2.194 0.030 . 2 . . . . 63 GLU HG2 . 18511 1 716 . 1 1 65 65 GLU HG3 H 1 1.910 0.030 . 2 . . . . 63 GLU HG3 . 18511 1 717 . 1 1 65 65 GLU C C 13 175.900 0.450 . 1 . . . . 63 GLU C . 18511 1 718 . 1 1 66 66 TYR N N 15 128.776 0.450 . 1 . . . . 64 TYR N . 18511 1 719 . 1 1 66 66 TYR H H 1 9.984 0.030 . 1 . . . . 64 TYR H . 18511 1 720 . 1 1 66 66 TYR CA C 13 56.596 0.450 . 1 . . . . 64 TYR CA . 18511 1 721 . 1 1 66 66 TYR HA H 1 5.720 0.030 . 1 . . . . 64 TYR HA . 18511 1 722 . 1 1 66 66 TYR CB C 13 40.857 0.450 . 1 . . . . 64 TYR CB . 18511 1 723 . 1 1 66 66 TYR HB2 H 1 3.359 0.030 . 2 . . . . 64 TYR HB2 . 18511 1 724 . 1 1 66 66 TYR HB3 H 1 2.842 0.030 . 2 . . . . 64 TYR HB3 . 18511 1 725 . 1 1 66 66 TYR CD1 C 13 133.521 0.450 . 1 . . . . 64 TYR CD1 . 18511 1 726 . 1 1 66 66 TYR HD1 H 1 7.037 0.030 . 1 . . . . 64 TYR HD1 . 18511 1 727 . 1 1 66 66 TYR CE1 C 13 116.101 0.450 . 1 . . . . 64 TYR CE1 . 18511 1 728 . 1 1 66 66 TYR HE1 H 1 6.558 0.030 . 1 . . . . 64 TYR HE1 . 18511 1 729 . 1 1 66 66 TYR HE2 H 1 6.558 0.030 . 1 . . . . 64 TYR HE2 . 18511 1 730 . 1 1 66 66 TYR HD2 H 1 7.037 0.030 . 1 . . . . 64 TYR HD2 . 18511 1 731 . 1 1 66 66 TYR C C 13 174.157 0.450 . 1 . . . . 64 TYR C . 18511 1 732 . 1 1 67 67 LEU N N 15 125.592 0.450 . 1 . . . . 65 LEU N . 18511 1 733 . 1 1 67 67 LEU H H 1 9.385 0.030 . 1 . . . . 65 LEU H . 18511 1 734 . 1 1 67 67 LEU CA C 13 53.294 0.450 . 1 . . . . 65 LEU CA . 18511 1 735 . 1 1 67 67 LEU HA H 1 5.356 0.030 . 1 . . . . 65 LEU HA . 18511 1 736 . 1 1 67 67 LEU CB C 13 46.296 0.450 . 1 . . . . 65 LEU CB . 18511 1 737 . 1 1 67 67 LEU HB2 H 1 1.563 0.030 . 1 . . . . 65 LEU HB2 . 18511 1 738 . 1 1 67 67 LEU HB3 H 1 1.835 0.030 . 1 . . . . 65 LEU HB3 . 18511 1 739 . 1 1 67 67 LEU CG C 13 28.190 0.450 . 1 . . . . 65 LEU CG . 18511 1 740 . 1 1 67 67 LEU HG H 1 1.358 0.030 . 1 . . . . 65 LEU HG . 18511 1 741 . 1 1 67 67 LEU HD11 H 1 0.773 0.030 . 1 . . . . 65 LEU HD1 . 18511 1 742 . 1 1 67 67 LEU HD12 H 1 0.773 0.030 . 1 . . . . 65 LEU HD1 . 18511 1 743 . 1 1 67 67 LEU HD13 H 1 0.773 0.030 . 1 . . . . 65 LEU HD1 . 18511 1 744 . 1 1 67 67 LEU HD21 H 1 0.628 0.030 . 1 . . . . 65 LEU HD2 . 18511 1 745 . 1 1 67 67 LEU HD22 H 1 0.628 0.030 . 1 . . . . 65 LEU HD2 . 18511 1 746 . 1 1 67 67 LEU HD23 H 1 0.628 0.030 . 1 . . . . 65 LEU HD2 . 18511 1 747 . 1 1 67 67 LEU CD1 C 13 23.336 0.450 . 1 . . . . 65 LEU CD1 . 18511 1 748 . 1 1 67 67 LEU CD2 C 13 25.857 0.450 . 1 . . . . 65 LEU CD2 . 18511 1 749 . 1 1 67 67 LEU C C 13 174.617 0.450 . 1 . . . . 65 LEU C . 18511 1 750 . 1 1 68 68 CYS N N 15 127.135 0.450 . 1 . . . . 66 CYS N . 18511 1 751 . 1 1 68 68 CYS H H 1 9.155 0.030 . 1 . . . . 66 CYS H . 18511 1 752 . 1 1 68 68 CYS CA C 13 57.828 0.450 . 1 . . . . 66 CYS CA . 18511 1 753 . 1 1 68 68 CYS HA H 1 3.994 0.030 . 1 . . . . 66 CYS HA . 18511 1 754 . 1 1 68 68 CYS CB C 13 26.535 0.450 . 1 . . . . 66 CYS CB . 18511 1 755 . 1 1 68 68 CYS HB2 H 1 0.842 0.030 . 2 . . . . 66 CYS HB2 . 18511 1 756 . 1 1 68 68 CYS HB3 H 1 2.110 0.030 . 2 . . . . 66 CYS HB3 . 18511 1 757 . 1 1 68 68 CYS C C 13 172.383 0.450 . 1 . . . . 66 CYS C . 18511 1 758 . 1 1 69 69 ASP N N 15 129.549 0.450 . 1 . . . . 67 ASP N . 18511 1 759 . 1 1 69 69 ASP H H 1 9.222 0.030 . 1 . . . . 67 ASP H . 18511 1 760 . 1 1 69 69 ASP CA C 13 53.459 0.450 . 1 . . . . 67 ASP CA . 18511 1 761 . 1 1 69 69 ASP HA H 1 4.898 0.030 . 1 . . . . 67 ASP HA . 18511 1 762 . 1 1 69 69 ASP CB C 13 43.118 0.450 . 1 . . . . 67 ASP CB . 18511 1 763 . 1 1 69 69 ASP HB2 H 1 3.037 0.030 . 1 . . . . 67 ASP HB2 . 18511 1 764 . 1 1 69 69 ASP HB3 H 1 2.329 0.030 . 1 . . . . 67 ASP HB3 . 18511 1 765 . 1 1 69 69 ASP C C 13 173.725 0.450 . 1 . . . . 67 ASP C . 18511 1 766 . 1 1 70 70 ALA N N 15 129.027 0.450 . 1 . . . . 68 ALA N . 18511 1 767 . 1 1 70 70 ALA H H 1 7.968 0.030 . 1 . . . . 68 ALA H . 18511 1 768 . 1 1 70 70 ALA CA C 13 49.404 0.450 . 1 . . . . 68 ALA CA . 18511 1 769 . 1 1 70 70 ALA HA H 1 5.054 0.030 . 1 . . . . 68 ALA HA . 18511 1 770 . 1 1 70 70 ALA HB1 H 1 1.404 0.030 . 1 . . . . 68 ALA HB . 18511 1 771 . 1 1 70 70 ALA HB2 H 1 1.404 0.030 . 1 . . . . 68 ALA HB . 18511 1 772 . 1 1 70 70 ALA HB3 H 1 1.404 0.030 . 1 . . . . 68 ALA HB . 18511 1 773 . 1 1 70 70 ALA CB C 13 21.312 0.450 . 1 . . . . 68 ALA CB . 18511 1 774 . 1 1 70 70 ALA C C 13 175.108 0.450 . 1 . . . . 68 ALA C . 18511 1 775 . 1 1 71 71 PRO CD C 13 49.899 0.450 . 1 . . . . 69 PRO CD . 18511 1 776 . 1 1 71 71 PRO CA C 13 65.296 0.450 . 1 . . . . 69 PRO CA . 18511 1 777 . 1 1 71 71 PRO HA H 1 4.181 0.030 . 1 . . . . 69 PRO HA . 18511 1 778 . 1 1 71 71 PRO CB C 13 31.406 0.450 . 1 . . . . 69 PRO CB . 18511 1 779 . 1 1 71 71 PRO HB2 H 1 2.275 0.030 . 2 . . . . 69 PRO HB2 . 18511 1 780 . 1 1 71 71 PRO HB3 H 1 1.849 0.030 . 2 . . . . 69 PRO HB3 . 18511 1 781 . 1 1 71 71 PRO CG C 13 28.202 0.450 . 1 . . . . 69 PRO CG . 18511 1 782 . 1 1 71 71 PRO HG2 H 1 1.998 0.030 . 2 . . . . 69 PRO HG2 . 18511 1 783 . 1 1 71 71 PRO HG3 H 1 1.980 0.030 . 2 . . . . 69 PRO HG3 . 18511 1 784 . 1 1 71 71 PRO HD2 H 1 3.812 0.030 . 2 . . . . 69 PRO HD2 . 18511 1 785 . 1 1 71 71 PRO HD3 H 1 3.381 0.030 . 2 . . . . 69 PRO HD3 . 18511 1 786 . 1 1 71 71 PRO C C 13 177.654 0.450 . 1 . . . . 69 PRO C . 18511 1 787 . 1 1 72 72 GLN N N 15 115.127 0.450 . 1 . . . . 70 GLN N . 18511 1 788 . 1 1 72 72 GLN H H 1 8.859 0.030 . 1 . . . . 70 GLN H . 18511 1 789 . 1 1 72 72 GLN CA C 13 55.894 0.450 . 1 . . . . 70 GLN CA . 18511 1 790 . 1 1 72 72 GLN HA H 1 4.231 0.030 . 1 . . . . 70 GLN HA . 18511 1 791 . 1 1 72 72 GLN CB C 13 28.802 0.450 . 1 . . . . 70 GLN CB . 18511 1 792 . 1 1 72 72 GLN HB2 H 1 2.035 0.030 . 2 . . . . 70 GLN HB2 . 18511 1 793 . 1 1 72 72 GLN HB3 H 1 2.284 0.030 . 2 . . . . 70 GLN HB3 . 18511 1 794 . 1 1 72 72 GLN CG C 13 34.254 0.450 . 1 . . . . 70 GLN CG . 18511 1 795 . 1 1 72 72 GLN HG2 H 1 2.246 0.030 . 1 . . . . 70 GLN HG2 . 18511 1 796 . 1 1 72 72 GLN HG3 H 1 2.246 0.030 . 1 . . . . 70 GLN HG3 . 18511 1 797 . 1 1 72 72 GLN NE2 N 15 111.643 0.450 . 1 . . . . 70 GLN NE2 . 18511 1 798 . 1 1 72 72 GLN HE21 H 1 7.459 0.030 . 2 . . . . 70 GLN HE21 . 18511 1 799 . 1 1 72 72 GLN HE22 H 1 6.798 0.030 . 2 . . . . 70 GLN HE22 . 18511 1 800 . 1 1 72 72 GLN C C 13 174.963 0.450 . 1 . . . . 70 GLN C . 18511 1 801 . 1 1 73 73 ASP N N 15 118.542 0.450 . 1 . . . . 71 ASP N . 18511 1 802 . 1 1 73 73 ASP H H 1 7.545 0.030 . 1 . . . . 71 ASP H . 18511 1 803 . 1 1 73 73 ASP CA C 13 53.992 0.450 . 1 . . . . 71 ASP CA . 18511 1 804 . 1 1 73 73 ASP HA H 1 4.784 0.030 . 1 . . . . 71 ASP HA . 18511 1 805 . 1 1 73 73 ASP CB C 13 42.978 0.450 . 1 . . . . 71 ASP CB . 18511 1 806 . 1 1 73 73 ASP HB2 H 1 2.461 0.030 . 1 . . . . 71 ASP HB2 . 18511 1 807 . 1 1 73 73 ASP HB3 H 1 2.461 0.030 . 1 . . . . 71 ASP HB3 . 18511 1 808 . 1 1 73 73 ASP C C 13 173.295 0.450 . 1 . . . . 71 ASP C . 18511 1 809 . 1 1 74 74 SER N N 15 114.819 0.450 . 1 . . . . 72 SER N . 18511 1 810 . 1 1 74 74 SER H H 1 8.137 0.030 . 1 . . . . 72 SER H . 18511 1 811 . 1 1 74 74 SER CA C 13 57.604 0.450 . 1 . . . . 72 SER CA . 18511 1 812 . 1 1 74 74 SER HA H 1 5.209 0.030 . 1 . . . . 72 SER HA . 18511 1 813 . 1 1 74 74 SER CB C 13 64.697 0.450 . 1 . . . . 72 SER CB . 18511 1 814 . 1 1 74 74 SER HB2 H 1 3.912 0.030 . 2 . . . . 72 SER HB2 . 18511 1 815 . 1 1 74 74 SER HB3 H 1 3.776 0.030 . 2 . . . . 72 SER HB3 . 18511 1 816 . 1 1 74 74 SER C C 13 174.281 0.450 . 1 . . . . 72 SER C . 18511 1 817 . 1 1 75 75 ARG N N 15 122.399 0.450 . 1 . . . . 73 ARG N . 18511 1 818 . 1 1 75 75 ARG H H 1 8.451 0.030 . 1 . . . . 73 ARG H . 18511 1 819 . 1 1 75 75 ARG CA C 13 53.404 0.450 . 1 . . . . 73 ARG CA . 18511 1 820 . 1 1 75 75 ARG HA H 1 4.696 0.030 . 1 . . . . 73 ARG HA . 18511 1 821 . 1 1 75 75 ARG CB C 13 33.600 0.450 . 1 . . . . 73 ARG CB . 18511 1 822 . 1 1 75 75 ARG HB2 H 1 1.543 0.030 . 1 . . . . 73 ARG HB2 . 18511 1 823 . 1 1 75 75 ARG HB3 H 1 1.543 0.030 . 1 . . . . 73 ARG HB3 . 18511 1 824 . 1 1 75 75 ARG CG C 13 26.555 0.450 . 1 . . . . 73 ARG CG . 18511 1 825 . 1 1 75 75 ARG HG2 H 1 1.265 0.030 . 1 . . . . 73 ARG HG2 . 18511 1 826 . 1 1 75 75 ARG HG3 H 1 1.265 0.030 . 1 . . . . 73 ARG HG3 . 18511 1 827 . 1 1 75 75 ARG CD C 13 42.366 0.450 . 1 . . . . 73 ARG CD . 18511 1 828 . 1 1 75 75 ARG HD2 H 1 3.195 0.030 . 2 . . . . 73 ARG HD2 . 18511 1 829 . 1 1 75 75 ARG HD3 H 1 3.025 0.030 . 2 . . . . 73 ARG HD3 . 18511 1 830 . 1 1 75 75 ARG C C 13 173.600 0.450 . 1 . . . . 73 ARG C . 18511 1 831 . 1 1 76 76 ILE N N 15 122.308 0.450 . 1 . . . . 74 ILE N . 18511 1 832 . 1 1 76 76 ILE H H 1 8.265 0.030 . 1 . . . . 74 ILE H . 18511 1 833 . 1 1 76 76 ILE CA C 13 59.620 0.450 . 1 . . . . 74 ILE CA . 18511 1 834 . 1 1 76 76 ILE HA H 1 5.154 0.030 . 1 . . . . 74 ILE HA . 18511 1 835 . 1 1 76 76 ILE CB C 13 40.889 0.450 . 1 . . . . 74 ILE CB . 18511 1 836 . 1 1 76 76 ILE HB H 1 1.521 0.030 . 1 . . . . 74 ILE HB . 18511 1 837 . 1 1 76 76 ILE HG21 H 1 0.886 0.030 . 1 . . . . 74 ILE HG2 . 18511 1 838 . 1 1 76 76 ILE HG22 H 1 0.886 0.030 . 1 . . . . 74 ILE HG2 . 18511 1 839 . 1 1 76 76 ILE HG23 H 1 0.886 0.030 . 1 . . . . 74 ILE HG2 . 18511 1 840 . 1 1 76 76 ILE CG2 C 13 18.229 0.450 . 1 . . . . 74 ILE CG2 . 18511 1 841 . 1 1 76 76 ILE CG1 C 13 28.593 0.450 . 1 . . . . 74 ILE CG1 . 18511 1 842 . 1 1 76 76 ILE HG12 H 1 1.483 0.030 . 2 . . . . 74 ILE HG12 . 18511 1 843 . 1 1 76 76 ILE HG13 H 1 0.994 0.030 . 2 . . . . 74 ILE HG13 . 18511 1 844 . 1 1 76 76 ILE HD11 H 1 0.800 0.030 . 1 . . . . 74 ILE HD1 . 18511 1 845 . 1 1 76 76 ILE HD12 H 1 0.800 0.030 . 1 . . . . 74 ILE HD1 . 18511 1 846 . 1 1 76 76 ILE HD13 H 1 0.800 0.030 . 1 . . . . 74 ILE HD1 . 18511 1 847 . 1 1 76 76 ILE CD1 C 13 13.682 0.450 . 1 . . . . 74 ILE CD1 . 18511 1 848 . 1 1 76 76 ILE C C 13 175.266 0.450 . 1 . . . . 74 ILE C . 18511 1 849 . 1 1 77 77 PHE N N 15 126.579 0.450 . 1 . . . . 75 PHE N . 18511 1 850 . 1 1 77 77 PHE H H 1 9.931 0.030 . 1 . . . . 75 PHE H . 18511 1 851 . 1 1 77 77 PHE CA C 13 55.570 0.450 . 1 . . . . 75 PHE CA . 18511 1 852 . 1 1 77 77 PHE HA H 1 5.524 0.030 . 1 . . . . 75 PHE HA . 18511 1 853 . 1 1 77 77 PHE CB C 13 42.186 0.450 . 1 . . . . 75 PHE CB . 18511 1 854 . 1 1 77 77 PHE HB2 H 1 2.755 0.030 . 1 . . . . 75 PHE HB2 . 18511 1 855 . 1 1 77 77 PHE HB3 H 1 3.143 0.030 . 1 . . . . 75 PHE HB3 . 18511 1 856 . 1 1 77 77 PHE CD1 C 13 132.901 0.450 . 1 . . . . 75 PHE CD1 . 18511 1 857 . 1 1 77 77 PHE HD1 H 1 7.190 0.030 . 1 . . . . 75 PHE HD1 . 18511 1 858 . 1 1 77 77 PHE CE1 C 13 130.683 0.450 . 1 . . . . 75 PHE CE1 . 18511 1 859 . 1 1 77 77 PHE HE1 H 1 7.258 0.030 . 1 . . . . 75 PHE HE1 . 18511 1 860 . 1 1 77 77 PHE CZ C 13 129.814 0.450 . 1 . . . . 75 PHE CZ . 18511 1 861 . 1 1 77 77 PHE HZ H 1 7.278 0.030 . 1 . . . . 75 PHE HZ . 18511 1 862 . 1 1 77 77 PHE HE2 H 1 7.258 0.030 . 1 . . . . 75 PHE HE2 . 18511 1 863 . 1 1 77 77 PHE HD2 H 1 7.190 0.030 . 1 . . . . 75 PHE HD2 . 18511 1 864 . 1 1 77 77 PHE C C 13 174.671 0.450 . 1 . . . . 75 PHE C . 18511 1 865 . 1 1 78 78 LEU N N 15 126.068 0.450 . 1 . . . . 76 LEU N . 18511 1 866 . 1 1 78 78 LEU H H 1 9.103 0.030 . 1 . . . . 76 LEU H . 18511 1 867 . 1 1 78 78 LEU CA C 13 53.752 0.450 . 1 . . . . 76 LEU CA . 18511 1 868 . 1 1 78 78 LEU HA H 1 5.124 0.030 . 1 . . . . 76 LEU HA . 18511 1 869 . 1 1 78 78 LEU CB C 13 41.851 0.450 . 1 . . . . 76 LEU CB . 18511 1 870 . 1 1 78 78 LEU HB2 H 1 1.707 0.030 . 1 . . . . 76 LEU HB2 . 18511 1 871 . 1 1 78 78 LEU HB3 H 1 1.707 0.030 . 1 . . . . 76 LEU HB3 . 18511 1 872 . 1 1 78 78 LEU CG C 13 27.252 0.450 . 1 . . . . 76 LEU CG . 18511 1 873 . 1 1 78 78 LEU HG H 1 1.560 0.030 . 1 . . . . 76 LEU HG . 18511 1 874 . 1 1 78 78 LEU HD11 H 1 0.929 0.030 . 1 . . . . 76 LEU HD1 . 18511 1 875 . 1 1 78 78 LEU HD12 H 1 0.929 0.030 . 1 . . . . 76 LEU HD1 . 18511 1 876 . 1 1 78 78 LEU HD13 H 1 0.929 0.030 . 1 . . . . 76 LEU HD1 . 18511 1 877 . 1 1 78 78 LEU HD21 H 1 0.937 0.030 . 1 . . . . 76 LEU HD2 . 18511 1 878 . 1 1 78 78 LEU HD22 H 1 0.937 0.030 . 1 . . . . 76 LEU HD2 . 18511 1 879 . 1 1 78 78 LEU HD23 H 1 0.937 0.030 . 1 . . . . 76 LEU HD2 . 18511 1 880 . 1 1 78 78 LEU CD1 C 13 27.296 0.450 . 1 . . . . 76 LEU CD1 . 18511 1 881 . 1 1 78 78 LEU CD2 C 13 24.190 0.450 . 1 . . . . 76 LEU CD2 . 18511 1 882 . 1 1 78 78 LEU C C 13 176.138 0.450 . 1 . . . . 76 LEU C . 18511 1 883 . 1 1 79 79 VAL N N 15 129.130 0.450 . 1 . . . . 77 VAL N . 18511 1 884 . 1 1 79 79 VAL H H 1 9.408 0.030 . 1 . . . . 77 VAL H . 18511 1 885 . 1 1 79 79 VAL CA C 13 61.648 0.450 . 1 . . . . 77 VAL CA . 18511 1 886 . 1 1 79 79 VAL HA H 1 5.109 0.030 . 1 . . . . 77 VAL HA . 18511 1 887 . 1 1 79 79 VAL CB C 13 33.846 0.450 . 1 . . . . 77 VAL CB . 18511 1 888 . 1 1 79 79 VAL HB H 1 2.449 0.030 . 1 . . . . 77 VAL HB . 18511 1 889 . 1 1 79 79 VAL HG11 H 1 0.738 0.030 . 1 . . . . 77 VAL HG1 . 18511 1 890 . 1 1 79 79 VAL HG12 H 1 0.738 0.030 . 1 . . . . 77 VAL HG1 . 18511 1 891 . 1 1 79 79 VAL HG13 H 1 0.738 0.030 . 1 . . . . 77 VAL HG1 . 18511 1 892 . 1 1 79 79 VAL HG21 H 1 0.844 0.030 . 1 . . . . 77 VAL HG2 . 18511 1 893 . 1 1 79 79 VAL HG22 H 1 0.844 0.030 . 1 . . . . 77 VAL HG2 . 18511 1 894 . 1 1 79 79 VAL HG23 H 1 0.844 0.030 . 1 . . . . 77 VAL HG2 . 18511 1 895 . 1 1 79 79 VAL CG1 C 13 21.718 0.450 . 1 . . . . 77 VAL CG1 . 18511 1 896 . 1 1 79 79 VAL CG2 C 13 23.078 0.450 . 1 . . . . 77 VAL CG2 . 18511 1 897 . 1 1 79 79 VAL C C 13 176.597 0.450 . 1 . . . . 77 VAL C . 18511 1 898 . 1 1 80 80 SER N N 15 124.016 0.450 . 1 . . . . 78 SER N . 18511 1 899 . 1 1 80 80 SER H H 1 9.125 0.030 . 1 . . . . 78 SER H . 18511 1 900 . 1 1 80 80 SER CA C 13 56.344 0.450 . 1 . . . . 78 SER CA . 18511 1 901 . 1 1 80 80 SER HA H 1 4.908 0.030 . 1 . . . . 78 SER HA . 18511 1 902 . 1 1 80 80 SER CB C 13 65.334 0.450 . 1 . . . . 78 SER CB . 18511 1 903 . 1 1 80 80 SER HB2 H 1 3.849 0.030 . 1 . . . . 78 SER HB2 . 18511 1 904 . 1 1 80 80 SER HB3 H 1 3.849 0.030 . 1 . . . . 78 SER HB3 . 18511 1 905 . 1 1 80 80 SER C C 13 172.431 0.450 . 1 . . . . 78 SER C . 18511 1 906 . 1 1 81 81 VAL N N 15 124.483 0.450 . 1 . . . . 79 VAL N . 18511 1 907 . 1 1 81 81 VAL H H 1 8.578 0.030 . 1 . . . . 79 VAL H . 18511 1 908 . 1 1 81 81 VAL CA C 13 61.028 0.450 . 1 . . . . 79 VAL CA . 18511 1 909 . 1 1 81 81 VAL HA H 1 4.535 0.030 . 1 . . . . 79 VAL HA . 18511 1 910 . 1 1 81 81 VAL CB C 13 32.741 0.450 . 1 . . . . 79 VAL CB . 18511 1 911 . 1 1 81 81 VAL HB H 1 1.825 0.030 . 1 . . . . 79 VAL HB . 18511 1 912 . 1 1 81 81 VAL HG11 H 1 0.404 0.030 . 1 . . . . 79 VAL HG1 . 18511 1 913 . 1 1 81 81 VAL HG12 H 1 0.404 0.030 . 1 . . . . 79 VAL HG1 . 18511 1 914 . 1 1 81 81 VAL HG13 H 1 0.404 0.030 . 1 . . . . 79 VAL HG1 . 18511 1 915 . 1 1 81 81 VAL HG21 H 1 0.626 0.030 . 1 . . . . 79 VAL HG2 . 18511 1 916 . 1 1 81 81 VAL HG22 H 1 0.626 0.030 . 1 . . . . 79 VAL HG2 . 18511 1 917 . 1 1 81 81 VAL HG23 H 1 0.626 0.030 . 1 . . . . 79 VAL HG2 . 18511 1 918 . 1 1 81 81 VAL CG1 C 13 19.979 0.450 . 1 . . . . 79 VAL CG1 . 18511 1 919 . 1 1 81 81 VAL CG2 C 13 19.427 0.450 . 1 . . . . 79 VAL CG2 . 18511 1 920 . 1 1 81 81 VAL C C 13 174.744 0.450 . 1 . . . . 79 VAL C . 18511 1 921 . 1 1 82 82 GLU N N 15 124.193 0.450 . 1 . . . . 80 GLU N . 18511 1 922 . 1 1 82 82 GLU H H 1 8.320 0.030 . 1 . . . . 80 GLU H . 18511 1 923 . 1 1 82 82 GLU CA C 13 54.664 0.450 . 1 . . . . 80 GLU CA . 18511 1 924 . 1 1 82 82 GLU HA H 1 4.561 0.030 . 1 . . . . 80 GLU HA . 18511 1 925 . 1 1 82 82 GLU CB C 13 32.237 0.450 . 1 . . . . 80 GLU CB . 18511 1 926 . 1 1 82 82 GLU HB2 H 1 2.116 0.030 . 2 . . . . 80 GLU HB2 . 18511 1 927 . 1 1 82 82 GLU HB3 H 1 1.795 0.030 . 2 . . . . 80 GLU HB3 . 18511 1 928 . 1 1 82 82 GLU CG C 13 35.542 0.450 . 1 . . . . 80 GLU CG . 18511 1 929 . 1 1 82 82 GLU HG2 H 1 2.148 0.030 . 1 . . . . 80 GLU HG2 . 18511 1 930 . 1 1 82 82 GLU HG3 H 1 2.148 0.030 . 1 . . . . 80 GLU HG3 . 18511 1 931 . 1 1 82 82 GLU C C 13 174.839 0.450 . 1 . . . . 80 GLU C . 18511 1 932 . 1 1 83 83 GLU N N 15 123.244 0.450 . 1 . . . . 81 GLU N . 18511 1 933 . 1 1 83 83 GLU H H 1 8.656 0.030 . 1 . . . . 81 GLU H . 18511 1 934 . 1 1 83 83 GLU CA C 13 54.611 0.450 . 1 . . . . 81 GLU CA . 18511 1 935 . 1 1 83 83 GLU HA H 1 4.439 0.030 . 1 . . . . 81 GLU HA . 18511 1 936 . 1 1 83 83 GLU CB C 13 29.046 0.450 . 1 . . . . 81 GLU CB . 18511 1 937 . 1 1 83 83 GLU HB2 H 1 2.129 0.030 . 2 . . . . 81 GLU HB2 . 18511 1 938 . 1 1 83 83 GLU HB3 H 1 1.890 0.030 . 2 . . . . 81 GLU HB3 . 18511 1 939 . 1 1 83 83 GLU CG C 13 36.019 0.450 . 1 . . . . 81 GLU CG . 18511 1 940 . 1 1 83 83 GLU HG2 H 1 2.369 0.030 . 2 . . . . 81 GLU HG2 . 18511 1 941 . 1 1 83 83 GLU HG3 H 1 2.325 0.030 . 2 . . . . 81 GLU HG3 . 18511 1 942 . 1 1 83 83 GLU C C 13 173.841 0.450 . 1 . . . . 81 GLU C . 18511 1 943 . 1 1 84 84 PRO CD C 13 50.264 0.450 . 1 . . . . 82 PRO CD . 18511 1 944 . 1 1 84 84 PRO CA C 13 64.552 0.450 . 1 . . . . 82 PRO CA . 18511 1 945 . 1 1 84 84 PRO HA H 1 4.215 0.030 . 1 . . . . 82 PRO HA . 18511 1 946 . 1 1 84 84 PRO CB C 13 31.641 0.450 . 1 . . . . 82 PRO CB . 18511 1 947 . 1 1 84 84 PRO HB2 H 1 1.918 0.030 . 2 . . . . 82 PRO HB2 . 18511 1 948 . 1 1 84 84 PRO HB3 H 1 1.859 0.030 . 2 . . . . 82 PRO HB3 . 18511 1 949 . 1 1 84 84 PRO CG C 13 27.088 0.450 . 1 . . . . 82 PRO CG . 18511 1 950 . 1 1 84 84 PRO HG2 H 1 2.038 0.030 . 2 . . . . 82 PRO HG2 . 18511 1 951 . 1 1 84 84 PRO HG3 H 1 1.964 0.030 . 2 . . . . 82 PRO HG3 . 18511 1 952 . 1 1 84 84 PRO HD2 H 1 3.766 0.030 . 1 . . . . 82 PRO HD2 . 18511 1 953 . 1 1 84 84 PRO HD3 H 1 3.766 0.030 . 1 . . . . 82 PRO HD3 . 18511 1 stop_ save_