data_16622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16622 _Entry.Title ; Bergerac-SH3: frustation induced by stabilizing the folding nucleus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-03 _Entry.Accession_date 2009-12-03 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Vladimir Khristoforov N. S. . 16622 2 Dmitry Prokhorov . A. . 16622 3 Maria Timchenko . A. . 16622 4 Yuri Kudrevatykh . A. . 16622 5 Lyubov Gushchina . V. . 16622 6 Vladimir Filimonov . V. . 16622 7 Viktor Kutyshenko . P. . 16622 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 'not applicable' 'not applicable' . 16622 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha spectrin SH3 domain' . 16622 Bergerac . 16622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 16622 '15N chemical shifts' 74 16622 '1H chemical shifts' 501 16622 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-03 2009-12-03 original author . 16622 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2rmo . 16622 stop_ save_ ############### # Citations # ############### save_entry_citations _Citation.Sf_category citations _Citation.Sf_framecode entry_citations _Citation.Entry_ID 16622 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21290828 _Citation.Full_citation . _Citation.Title 'NMR structure and dynamics of the chimeric protein SH3-F2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Biol. (Mosk).' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 6 _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 1064 _Citation.Page_last 1074 _Citation.Year 2010 _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 V. Kutyshenko . P. . 16622 1 2 L. Gushchina . V. . 16622 1 3 V. Khristoforov . S. . 16622 1 4 D. Prokhorov . A. . 16622 1 5 M. Timchenko . A. . 16622 1 6 Iu. Kudrevatykh . A. . 16622 1 7 D. Fediukina . V. . 16622 1 8 V. Filimonov . V. . 16622 1 stop_ save_ save_reference_citations _Citation.Sf_category citations _Citation.Sf_framecode reference_citations _Citation.Entry_ID 16622 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11478866 _Citation.Full_citation . _Citation.Title 'Bergerac-SH3: "frustation" induced by stabilizing the folding nucleus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 311 _Citation.Journal_issue 2 _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 357 _Citation.Page_last 371 _Citation.Year 2001 _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 A. Viguera . R. . 16622 2 2 L. Serrano . . . 16622 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16622 _Assembly.ID 1 _Assembly.Name 'SH3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'SH3 monomer' 1 $SHA-D A . yes native no no . . . 16622 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2rmo . . . . . . 16622 1 yes PDB 2rot . . . . . . 16622 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signal transduction' 16622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SHA-D _Entity.Sf_category entity _Entity.Sf_framecode SHA-D _Entity.Entry_ID 16622 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SHA-D _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 ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVKATANDKTYERQGF VPAAYVKKLD ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'This is analogue of SHA protein where the sequence KATANGKTYE is substituted for KATANDKTYE' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8124.332 _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 no BMRB 11026 . "alpha-spectrin SH3-bergerac" . . . . . 100.00 70 98.57 98.57 6.52e-41 . . . . 16622 1 2 no PDB 2KR3 . "Solution Structure Of Sha-D" . . . . . 100.00 70 100.00 100.00 6.36e-42 . . . . 16622 1 3 no PDB 2RMO . "Solution Structure Of Alpha-Spectrin_sh3-Bergerac From Chicken" . . . . . 100.00 70 98.57 98.57 6.52e-41 . . . . 16622 1 4 no REF XP_011816868 . "PREDICTED: spectrin alpha chain, non-erythrocytic 1-like, partial [Colobus angolensis palliatus]" . . . . . 54.29 447 100.00 100.00 2.33e-15 . . . . 16622 1 5 no REF XP_012717136 . "PREDICTED: spectrin alpha chain, non-erythrocytic 1 [Fundulus heteroclitus]" . . . . . 54.29 2013 100.00 100.00 1.09e-14 . . . . 16622 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signal transduction' 16622 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 16622 1 2 . ASP . 16622 1 3 . GLU . 16622 1 4 . THR . 16622 1 5 . GLY . 16622 1 6 . LYS . 16622 1 7 . GLU . 16622 1 8 . LEU . 16622 1 9 . VAL . 16622 1 10 . LEU . 16622 1 11 . ALA . 16622 1 12 . LEU . 16622 1 13 . TYR . 16622 1 14 . ASP . 16622 1 15 . TYR . 16622 1 16 . GLN . 16622 1 17 . GLU . 16622 1 18 . LYS . 16622 1 19 . SER . 16622 1 20 . PRO . 16622 1 21 . ARG . 16622 1 22 . GLU . 16622 1 23 . VAL . 16622 1 24 . THR . 16622 1 25 . MET . 16622 1 26 . LYS . 16622 1 27 . LYS . 16622 1 28 . GLY . 16622 1 29 . ASP . 16622 1 30 . ILE . 16622 1 31 . LEU . 16622 1 32 . THR . 16622 1 33 . LEU . 16622 1 34 . LEU . 16622 1 35 . ASN . 16622 1 36 . SER . 16622 1 37 . THR . 16622 1 38 . ASN . 16622 1 39 . LYS . 16622 1 40 . ASP . 16622 1 41 . TRP . 16622 1 42 . TRP . 16622 1 43 . LYS . 16622 1 44 . VAL . 16622 1 45 . GLU . 16622 1 46 . VAL . 16622 1 47 . LYS . 16622 1 48 . ALA . 16622 1 49 . THR . 16622 1 50 . ALA . 16622 1 51 . ASN . 16622 1 52 . ASP . 16622 1 53 . LYS . 16622 1 54 . THR . 16622 1 55 . TYR . 16622 1 56 . GLU . 16622 1 57 . ARG . 16622 1 58 . GLN . 16622 1 59 . GLY . 16622 1 60 . PHE . 16622 1 61 . VAL . 16622 1 62 . PRO . 16622 1 63 . ALA . 16622 1 64 . ALA . 16622 1 65 . TYR . 16622 1 66 . VAL . 16622 1 67 . LYS . 16622 1 68 . LYS . 16622 1 69 . LEU . 16622 1 70 . ASP . 16622 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16622 1 . ASP 2 2 16622 1 . GLU 3 3 16622 1 . THR 4 4 16622 1 . GLY 5 5 16622 1 . LYS 6 6 16622 1 . GLU 7 7 16622 1 . LEU 8 8 16622 1 . VAL 9 9 16622 1 . LEU 10 10 16622 1 . ALA 11 11 16622 1 . LEU 12 12 16622 1 . TYR 13 13 16622 1 . ASP 14 14 16622 1 . TYR 15 15 16622 1 . GLN 16 16 16622 1 . GLU 17 17 16622 1 . LYS 18 18 16622 1 . SER 19 19 16622 1 . PRO 20 20 16622 1 . ARG 21 21 16622 1 . GLU 22 22 16622 1 . VAL 23 23 16622 1 . THR 24 24 16622 1 . MET 25 25 16622 1 . LYS 26 26 16622 1 . LYS 27 27 16622 1 . GLY 28 28 16622 1 . ASP 29 29 16622 1 . ILE 30 30 16622 1 . LEU 31 31 16622 1 . THR 32 32 16622 1 . LEU 33 33 16622 1 . LEU 34 34 16622 1 . ASN 35 35 16622 1 . SER 36 36 16622 1 . THR 37 37 16622 1 . ASN 38 38 16622 1 . LYS 39 39 16622 1 . ASP 40 40 16622 1 . TRP 41 41 16622 1 . TRP 42 42 16622 1 . LYS 43 43 16622 1 . VAL 44 44 16622 1 . GLU 45 45 16622 1 . VAL 46 46 16622 1 . LYS 47 47 16622 1 . ALA 48 48 16622 1 . THR 49 49 16622 1 . ALA 50 50 16622 1 . ASN 51 51 16622 1 . ASP 52 52 16622 1 . LYS 53 53 16622 1 . THR 54 54 16622 1 . TYR 55 55 16622 1 . GLU 56 56 16622 1 . ARG 57 57 16622 1 . GLN 58 58 16622 1 . GLY 59 59 16622 1 . PHE 60 60 16622 1 . VAL 61 61 16622 1 . PRO 62 62 16622 1 . ALA 63 63 16622 1 . ALA 64 64 16622 1 . TYR 65 65 16622 1 . VAL 66 66 16622 1 . LYS 67 67 16622 1 . LYS 68 68 16622 1 . LEU 69 69 16622 1 . ASP 70 70 16622 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 16622 _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 $SHA-D . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus BL21DE3 . . . . . . . . . . . . . . . sha-d . . . . 16622 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 16622 _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 $SHA-D . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBAT-4 . . . . . . 16622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16622 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM sodium acetate pH=3.5' _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 SHA-D '[U-98% 13C; U-98% 15N]' . . 1 $SHA-D . . 1,5 . . mM . . . . 16622 1 2 'sodium acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 16622 1 3 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 16622 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16622 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16622 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16622 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 16622 1 pH 3.5 . pH 16622 1 pressure 1 . atm 16622 1 temperature 298 . K 16622 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16622 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P.GUNTERT ET AL.' . . 16622 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16622 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16622 _Software.ID 2 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16622 2 'Bruker Biospin' . . 16622 2 'Cornilescu, Delaglio and Bax' . . 16622 2 'Guntert, Mumenthaler and Wuthrich' . . 16622 2 'Keller and Wuthrich' . . 16622 2 'Koradi, Billeter and Wuthrich' . . 16622 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16622 2 collection 16622 2 'data analysis' 16622 2 'dihedral angle prediction' 16622 2 processing 16622 2 'structure solution' 16622 2 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 16622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16622 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 16622 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 16622 _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 . . . . . . . . . . . . . . . . 16622 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 3 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 4 '3D HCCH-TOCSY-ali' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 5 '3D HCCH-TOCSY-aro' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 8 '3D 1H-13C NOESY-ali' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 9 '3D 1H-13C NOESY-aro' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 1 10 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16622 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 16622 _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 . . . . . . . . . 16622 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16622 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16622 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 16622 _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' . . . 16622 1 2 '3D HNCACB' . . . 16622 1 3 '3D CC(CO)NH' . . . 16622 1 4 '3D HCCH-TOCSY-ali' . . . 16622 1 5 '3D HCCH-TOCSY-aro' . . . 16622 1 6 '3D 1H-15N TOCSY' . . . 16622 1 7 '3D 1H-15N NOESY' . . . 16622 1 8 '3D 1H-13C NOESY-ali' . . . 16622 1 9 '3D 1H-13C NOESY-aro' . . . 16622 1 10 '3D HNCO' . . . 16622 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $xwinnmr . . 16622 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.148 0.020 . 1 . . . . 1 MET HA . 16622 1 2 . 1 1 1 1 MET HB2 H 1 2.146 0.020 . 2 . . . . 1 MET HB2 . 16622 1 3 . 1 1 1 1 MET HB3 H 1 2.146 0.020 . 2 . . . . 1 MET HB3 . 16622 1 4 . 1 1 1 1 MET HG2 H 1 2.566 0.020 . 2 . . . . 1 MET HG2 . 16622 1 5 . 1 1 1 1 MET HG3 H 1 2.566 0.020 . 2 . . . . 1 MET HG3 . 16622 1 6 . 1 1 1 1 MET C C 13 171.891 0.400 . 1 . . . . 1 MET C . 16622 1 7 . 1 1 1 1 MET CA C 13 55.112 0.400 . 1 . . . . 1 MET CA . 16622 1 8 . 1 1 1 1 MET CB C 13 32.584 0.400 . 1 . . . . 1 MET CB . 16622 1 9 . 1 1 1 1 MET CG C 13 30.578 0.400 . 1 . . . . 1 MET CG . 16622 1 10 . 1 1 2 2 ASP H H 1 8.844 0.020 . 1 . . . . 2 ASP H . 16622 1 11 . 1 1 2 2 ASP HA H 1 4.687 0.020 . 1 . . . . 2 ASP HA . 16622 1 12 . 1 1 2 2 ASP HB2 H 1 2.795 0.020 . 2 . . . . 2 ASP HB2 . 16622 1 13 . 1 1 2 2 ASP HB3 H 1 2.696 0.020 . 2 . . . . 2 ASP HB3 . 16622 1 14 . 1 1 2 2 ASP C C 13 175.574 0.400 . 1 . . . . 2 ASP C . 16622 1 15 . 1 1 2 2 ASP CA C 13 54.239 0.400 . 1 . . . . 2 ASP CA . 16622 1 16 . 1 1 2 2 ASP CB C 13 40.012 0.400 . 1 . . . . 2 ASP CB . 16622 1 17 . 1 1 2 2 ASP N N 15 123.344 0.400 . 1 . . . . 2 ASP N . 16622 1 18 . 1 1 3 3 GLU H H 1 8.653 0.020 . 1 . . . . 3 GLU H . 16622 1 19 . 1 1 3 3 GLU HA H 1 4.426 0.020 . 1 . . . . 3 GLU HA . 16622 1 20 . 1 1 3 3 GLU HB2 H 1 1.942 0.020 . 2 . . . . 3 GLU HB2 . 16622 1 21 . 1 1 3 3 GLU HB3 H 1 2.160 0.020 . 2 . . . . 3 GLU HB3 . 16622 1 22 . 1 1 3 3 GLU HG2 H 1 2.404 0.020 . 2 . . . . 3 GLU HG2 . 16622 1 23 . 1 1 3 3 GLU HG3 H 1 2.404 0.020 . 2 . . . . 3 GLU HG3 . 16622 1 24 . 1 1 3 3 GLU C C 13 176.398 0.400 . 1 . . . . 3 GLU C . 16622 1 25 . 1 1 3 3 GLU CA C 13 56.162 0.400 . 1 . . . . 3 GLU CA . 16622 1 26 . 1 1 3 3 GLU CB C 13 28.669 0.400 . 1 . . . . 3 GLU CB . 16622 1 27 . 1 1 3 3 GLU CG C 13 34.618 0.400 . 1 . . . . 3 GLU CG . 16622 1 28 . 1 1 3 3 GLU N N 15 121.905 0.400 . 1 . . . . 3 GLU N . 16622 1 29 . 1 1 4 4 THR H H 1 8.272 0.020 . 1 . . . . 4 THR H . 16622 1 30 . 1 1 4 4 THR HA H 1 4.266 0.020 . 1 . . . . 4 THR HA . 16622 1 31 . 1 1 4 4 THR HB H 1 4.242 0.020 . 1 . . . . 4 THR HB . 16622 1 32 . 1 1 4 4 THR HG21 H 1 1.199 0.020 . 1 . . . . 4 THR HG2 . 16622 1 33 . 1 1 4 4 THR HG22 H 1 1.199 0.020 . 1 . . . . 4 THR HG2 . 16622 1 34 . 1 1 4 4 THR HG23 H 1 1.199 0.020 . 1 . . . . 4 THR HG2 . 16622 1 35 . 1 1 4 4 THR C C 13 175.314 0.400 . 1 . . . . 4 THR C . 16622 1 36 . 1 1 4 4 THR CA C 13 62.571 0.400 . 1 . . . . 4 THR CA . 16622 1 37 . 1 1 4 4 THR CB C 13 69.672 0.400 . 1 . . . . 4 THR CB . 16622 1 38 . 1 1 4 4 THR CG2 C 13 21.284 0.400 . 1 . . . . 4 THR CG2 . 16622 1 39 . 1 1 4 4 THR N N 15 114.687 0.400 . 1 . . . . 4 THR N . 16622 1 40 . 1 1 5 5 GLY H H 1 8.437 0.020 . 1 . . . . 5 GLY H . 16622 1 41 . 1 1 5 5 GLY HA2 H 1 3.955 0.020 . 2 . . . . 5 GLY HA2 . 16622 1 42 . 1 1 5 5 GLY HA3 H 1 3.955 0.020 . 2 . . . . 5 GLY HA3 . 16622 1 43 . 1 1 5 5 GLY C C 13 173.711 0.400 . 1 . . . . 5 GLY C . 16622 1 44 . 1 1 5 5 GLY CA C 13 45.302 0.400 . 1 . . . . 5 GLY CA . 16622 1 45 . 1 1 5 5 GLY N N 15 111.411 0.400 . 1 . . . . 5 GLY N . 16622 1 46 . 1 1 6 6 LYS H H 1 8.028 0.020 . 1 . . . . 6 LYS H . 16622 1 47 . 1 1 6 6 LYS HA H 1 4.388 0.020 . 1 . . . . 6 LYS HA . 16622 1 48 . 1 1 6 6 LYS HB2 H 1 1.733 0.020 . 2 . . . . 6 LYS HB2 . 16622 1 49 . 1 1 6 6 LYS HB3 H 1 1.733 0.020 . 2 . . . . 6 LYS HB3 . 16622 1 50 . 1 1 6 6 LYS HD2 H 1 1.617 0.020 . 2 . . . . 6 LYS HD2 . 16622 1 51 . 1 1 6 6 LYS HD3 H 1 1.617 0.020 . 2 . . . . 6 LYS HD3 . 16622 1 52 . 1 1 6 6 LYS HE2 H 1 2.984 0.020 . 2 . . . . 6 LYS HE2 . 16622 1 53 . 1 1 6 6 LYS HE3 H 1 2.984 0.020 . 2 . . . . 6 LYS HE3 . 16622 1 54 . 1 1 6 6 LYS HG2 H 1 1.428 0.020 . 2 . . . . 6 LYS HG2 . 16622 1 55 . 1 1 6 6 LYS HG3 H 1 1.428 0.020 . 2 . . . . 6 LYS HG3 . 16622 1 56 . 1 1 6 6 LYS C C 13 176.116 0.400 . 1 . . . . 6 LYS C . 16622 1 57 . 1 1 6 6 LYS CA C 13 55.401 0.400 . 1 . . . . 6 LYS CA . 16622 1 58 . 1 1 6 6 LYS CB C 13 33.440 0.400 . 1 . . . . 6 LYS CB . 16622 1 59 . 1 1 6 6 LYS CD C 13 28.762 0.400 . 1 . . . . 6 LYS CD . 16622 1 60 . 1 1 6 6 LYS CE C 13 41.786 0.400 . 1 . . . . 6 LYS CE . 16622 1 61 . 1 1 6 6 LYS CG C 13 24.283 0.400 . 1 . . . . 6 LYS CG . 16622 1 62 . 1 1 6 6 LYS N N 15 119.885 0.400 . 1 . . . . 6 LYS N . 16622 1 63 . 1 1 7 7 GLU H H 1 8.590 0.020 . 1 . . . . 7 GLU H . 16622 1 64 . 1 1 7 7 GLU HA H 1 4.477 0.020 . 1 . . . . 7 GLU HA . 16622 1 65 . 1 1 7 7 GLU HB2 H 1 1.974 0.020 . 2 . . . . 7 GLU HB2 . 16622 1 66 . 1 1 7 7 GLU HB3 H 1 1.974 0.020 . 2 . . . . 7 GLU HB3 . 16622 1 67 . 1 1 7 7 GLU HG2 H 1 2.402 0.020 . 2 . . . . 7 GLU HG2 . 16622 1 68 . 1 1 7 7 GLU HG3 H 1 2.402 0.020 . 2 . . . . 7 GLU HG3 . 16622 1 69 . 1 1 7 7 GLU C C 13 174.123 0.400 . 1 . . . . 7 GLU C . 16622 1 70 . 1 1 7 7 GLU CA C 13 55.404 0.400 . 1 . . . . 7 GLU CA . 16622 1 71 . 1 1 7 7 GLU CB C 13 29.960 0.400 . 1 . . . . 7 GLU CB . 16622 1 72 . 1 1 7 7 GLU CG C 13 33.910 0.400 . 1 . . . . 7 GLU CG . 16622 1 73 . 1 1 7 7 GLU N N 15 122.407 0.400 . 1 . . . . 7 GLU N . 16622 1 74 . 1 1 8 8 LEU H H 1 8.373 0.020 . 1 . . . . 8 LEU H . 16622 1 75 . 1 1 8 8 LEU HA H 1 5.382 0.020 . 1 . . . . 8 LEU HA . 16622 1 76 . 1 1 8 8 LEU HB2 H 1 1.681 0.020 . 2 . . . . 8 LEU HB2 . 16622 1 77 . 1 1 8 8 LEU HB3 H 1 1.339 0.020 . 2 . . . . 8 LEU HB3 . 16622 1 78 . 1 1 8 8 LEU HD11 H 1 0.835 0.020 . 2 . . . . 8 LEU HD1 . 16622 1 79 . 1 1 8 8 LEU HD12 H 1 0.835 0.020 . 2 . . . . 8 LEU HD1 . 16622 1 80 . 1 1 8 8 LEU HD13 H 1 0.835 0.020 . 2 . . . . 8 LEU HD1 . 16622 1 81 . 1 1 8 8 LEU HD21 H 1 0.760 0.020 . 2 . . . . 8 LEU HD2 . 16622 1 82 . 1 1 8 8 LEU HD22 H 1 0.760 0.020 . 2 . . . . 8 LEU HD2 . 16622 1 83 . 1 1 8 8 LEU HD23 H 1 0.760 0.020 . 2 . . . . 8 LEU HD2 . 16622 1 84 . 1 1 8 8 LEU HG H 1 1.607 0.020 . 1 . . . . 8 LEU HG . 16622 1 85 . 1 1 8 8 LEU C C 13 177.416 0.400 . 1 . . . . 8 LEU C . 16622 1 86 . 1 1 8 8 LEU CA C 13 53.132 0.400 . 1 . . . . 8 LEU CA . 16622 1 87 . 1 1 8 8 LEU CB C 13 45.097 0.400 . 1 . . . . 8 LEU CB . 16622 1 88 . 1 1 8 8 LEU CD1 C 13 25.093 0.400 . 1 . . . . 8 LEU CD1 . 16622 1 89 . 1 1 8 8 LEU CD2 C 13 22.836 0.400 . 1 . . . . 8 LEU CD2 . 16622 1 90 . 1 1 8 8 LEU CG C 13 26.032 0.400 . 1 . . . . 8 LEU CG . 16622 1 91 . 1 1 8 8 LEU N N 15 122.982 0.400 . 1 . . . . 8 LEU N . 16622 1 92 . 1 1 9 9 VAL H H 1 9.133 0.020 . 1 . . . . 9 VAL H . 16622 1 93 . 1 1 9 9 VAL HA H 1 5.218 0.020 . 1 . . . . 9 VAL HA . 16622 1 94 . 1 1 9 9 VAL HB H 1 1.995 0.020 . 1 . . . . 9 VAL HB . 16622 1 95 . 1 1 9 9 VAL HG11 H 1 1.026 0.020 . 2 . . . . 9 VAL HG1 . 16622 1 96 . 1 1 9 9 VAL HG12 H 1 1.026 0.020 . 2 . . . . 9 VAL HG1 . 16622 1 97 . 1 1 9 9 VAL HG13 H 1 1.026 0.020 . 2 . . . . 9 VAL HG1 . 16622 1 98 . 1 1 9 9 VAL HG21 H 1 0.803 0.020 . 2 . . . . 9 VAL HG2 . 16622 1 99 . 1 1 9 9 VAL HG22 H 1 0.803 0.020 . 2 . . . . 9 VAL HG2 . 16622 1 100 . 1 1 9 9 VAL HG23 H 1 0.803 0.020 . 2 . . . . 9 VAL HG2 . 16622 1 101 . 1 1 9 9 VAL C C 13 172.454 0.400 . 1 . . . . 9 VAL C . 16622 1 102 . 1 1 9 9 VAL CA C 13 57.754 0.400 . 1 . . . . 9 VAL CA . 16622 1 103 . 1 1 9 9 VAL CB C 13 35.864 0.400 . 1 . . . . 9 VAL CB . 16622 1 104 . 1 1 9 9 VAL CG1 C 13 23.331 0.400 . 1 . . . . 9 VAL CG1 . 16622 1 105 . 1 1 9 9 VAL CG2 C 13 20.257 0.400 . 1 . . . . 9 VAL CG2 . 16622 1 106 . 1 1 9 9 VAL N N 15 111.825 0.400 . 1 . . . . 9 VAL N . 16622 1 107 . 1 1 10 10 LEU H H 1 8.985 0.020 . 1 . . . . 10 LEU H . 16622 1 108 . 1 1 10 10 LEU HA H 1 5.108 0.020 . 1 . . . . 10 LEU HA . 16622 1 109 . 1 1 10 10 LEU HB2 H 1 1.714 0.020 . 2 . . . . 10 LEU HB2 . 16622 1 110 . 1 1 10 10 LEU HB3 H 1 1.378 0.020 . 2 . . . . 10 LEU HB3 . 16622 1 111 . 1 1 10 10 LEU HD11 H 1 0.842 0.020 . 2 . . . . 10 LEU HD1 . 16622 1 112 . 1 1 10 10 LEU HD12 H 1 0.842 0.020 . 2 . . . . 10 LEU HD1 . 16622 1 113 . 1 1 10 10 LEU HD13 H 1 0.842 0.020 . 2 . . . . 10 LEU HD1 . 16622 1 114 . 1 1 10 10 LEU HD21 H 1 0.803 0.020 . 2 . . . . 10 LEU HD2 . 16622 1 115 . 1 1 10 10 LEU HD22 H 1 0.803 0.020 . 2 . . . . 10 LEU HD2 . 16622 1 116 . 1 1 10 10 LEU HD23 H 1 0.803 0.020 . 2 . . . . 10 LEU HD2 . 16622 1 117 . 1 1 10 10 LEU HG H 1 1.250 0.020 . 1 . . . . 10 LEU HG . 16622 1 118 . 1 1 10 10 LEU C C 13 176.593 0.400 . 1 . . . . 10 LEU C . 16622 1 119 . 1 1 10 10 LEU CA C 13 52.296 0.400 . 1 . . . . 10 LEU CA . 16622 1 120 . 1 1 10 10 LEU CB C 13 46.510 0.400 . 1 . . . . 10 LEU CB . 16622 1 121 . 1 1 10 10 LEU CD1 C 13 26.040 0.400 . 1 . . . . 10 LEU CD1 . 16622 1 122 . 1 1 10 10 LEU CD2 C 13 23.620 0.400 . 1 . . . . 10 LEU CD2 . 16622 1 123 . 1 1 10 10 LEU CG C 13 26.819 0.400 . 1 . . . . 10 LEU CG . 16622 1 124 . 1 1 10 10 LEU N N 15 123.468 0.400 . 1 . . . . 10 LEU N . 16622 1 125 . 1 1 11 11 ALA H H 1 9.153 0.020 . 1 . . . . 11 ALA H . 16622 1 126 . 1 1 11 11 ALA HA H 1 4.605 0.020 . 1 . . . . 11 ALA HA . 16622 1 127 . 1 1 11 11 ALA HB1 H 1 1.663 0.020 . 1 . . . . 11 ALA HB . 16622 1 128 . 1 1 11 11 ALA HB2 H 1 1.663 0.020 . 1 . . . . 11 ALA HB . 16622 1 129 . 1 1 11 11 ALA HB3 H 1 1.663 0.020 . 1 . . . . 11 ALA HB . 16622 1 130 . 1 1 11 11 ALA C C 13 178.348 0.400 . 1 . . . . 11 ALA C . 16622 1 131 . 1 1 11 11 ALA CA C 13 52.261 0.400 . 1 . . . . 11 ALA CA . 16622 1 132 . 1 1 11 11 ALA CB C 13 19.163 0.400 . 1 . . . . 11 ALA CB . 16622 1 133 . 1 1 11 11 ALA N N 15 127.224 0.400 . 1 . . . . 11 ALA N . 16622 1 134 . 1 1 12 12 LEU H H 1 9.254 0.020 . 1 . . . . 12 LEU H . 16622 1 135 . 1 1 12 12 LEU HA H 1 3.884 0.020 . 1 . . . . 12 LEU HA . 16622 1 136 . 1 1 12 12 LEU HB2 H 1 1.148 0.020 . 2 . . . . 12 LEU HB2 . 16622 1 137 . 1 1 12 12 LEU HB3 H 1 0.678 0.020 . 2 . . . . 12 LEU HB3 . 16622 1 138 . 1 1 12 12 LEU HD11 H 1 0.609 0.020 . 2 . . . . 12 LEU HD1 . 16622 1 139 . 1 1 12 12 LEU HD12 H 1 0.609 0.020 . 2 . . . . 12 LEU HD1 . 16622 1 140 . 1 1 12 12 LEU HD13 H 1 0.609 0.020 . 2 . . . . 12 LEU HD1 . 16622 1 141 . 1 1 12 12 LEU HD21 H 1 0.609 0.020 . 2 . . . . 12 LEU HD2 . 16622 1 142 . 1 1 12 12 LEU HD22 H 1 0.609 0.020 . 2 . . . . 12 LEU HD2 . 16622 1 143 . 1 1 12 12 LEU HD23 H 1 0.609 0.020 . 2 . . . . 12 LEU HD2 . 16622 1 144 . 1 1 12 12 LEU HG H 1 1.367 0.020 . 1 . . . . 12 LEU HG . 16622 1 145 . 1 1 12 12 LEU C C 13 175.011 0.400 . 1 . . . . 12 LEU C . 16622 1 146 . 1 1 12 12 LEU CA C 13 55.585 0.400 . 1 . . . . 12 LEU CA . 16622 1 147 . 1 1 12 12 LEU CB C 13 42.835 0.400 . 1 . . . . 12 LEU CB . 16622 1 148 . 1 1 12 12 LEU CD1 C 13 24.683 0.400 . 1 . . . . 12 LEU CD1 . 16622 1 149 . 1 1 12 12 LEU CD2 C 13 21.292 0.400 . 1 . . . . 12 LEU CD2 . 16622 1 150 . 1 1 12 12 LEU CG C 13 26.222 0.400 . 1 . . . . 12 LEU CG . 16622 1 151 . 1 1 12 12 LEU N N 15 127.758 0.400 . 1 . . . . 12 LEU N . 16622 1 152 . 1 1 13 13 TYR H H 1 7.118 0.020 . 1 . . . . 13 TYR H . 16622 1 153 . 1 1 13 13 TYR HA H 1 4.610 0.020 . 1 . . . . 13 TYR HA . 16622 1 154 . 1 1 13 13 TYR HB2 H 1 3.071 0.020 . 2 . . . . 13 TYR HB2 . 16622 1 155 . 1 1 13 13 TYR HB3 H 1 2.101 0.020 . 2 . . . . 13 TYR HB3 . 16622 1 156 . 1 1 13 13 TYR HD1 H 1 6.665 0.020 . 1 . . . . 13 TYR HD1 . 16622 1 157 . 1 1 13 13 TYR HD2 H 1 6.665 0.020 . 1 . . . . 13 TYR HD2 . 16622 1 158 . 1 1 13 13 TYR HE1 H 1 6.612 0.020 . 1 . . . . 13 TYR HE1 . 16622 1 159 . 1 1 13 13 TYR HE2 H 1 6.612 0.020 . 1 . . . . 13 TYR HE2 . 16622 1 160 . 1 1 13 13 TYR C C 13 173.754 0.400 . 1 . . . . 13 TYR C . 16622 1 161 . 1 1 13 13 TYR CA C 13 57.326 0.400 . 1 . . . . 13 TYR CA . 16622 1 162 . 1 1 13 13 TYR CB C 13 42.760 0.400 . 1 . . . . 13 TYR CB . 16622 1 163 . 1 1 13 13 TYR CD1 C 13 133.652 0.400 . 1 . . . . 13 TYR CD1 . 16622 1 164 . 1 1 13 13 TYR CD2 C 13 133.691 0.400 . 1 . . . . 13 TYR CD2 . 16622 1 165 . 1 1 13 13 TYR CE1 C 13 117.223 0.400 . 1 . . . . 13 TYR CE1 . 16622 1 166 . 1 1 13 13 TYR CE2 C 13 117.223 0.400 . 1 . . . . 13 TYR CE2 . 16622 1 167 . 1 1 13 13 TYR N N 15 111.637 0.400 . 1 . . . . 13 TYR N . 16622 1 168 . 1 1 14 14 ASP H H 1 8.370 0.020 . 1 . . . . 14 ASP H . 16622 1 169 . 1 1 14 14 ASP HA H 1 4.613 0.020 . 1 . . . . 14 ASP HA . 16622 1 170 . 1 1 14 14 ASP HB2 H 1 2.878 0.020 . 2 . . . . 14 ASP HB2 . 16622 1 171 . 1 1 14 14 ASP HB3 H 1 2.627 0.020 . 2 . . . . 14 ASP HB3 . 16622 1 172 . 1 1 14 14 ASP C C 13 176.008 0.400 . 1 . . . . 14 ASP C . 16622 1 173 . 1 1 14 14 ASP CA C 13 54.165 0.400 . 1 . . . . 14 ASP CA . 16622 1 174 . 1 1 14 14 ASP CB C 13 40.993 0.400 . 1 . . . . 14 ASP CB . 16622 1 175 . 1 1 14 14 ASP N N 15 117.669 0.400 . 1 . . . . 14 ASP N . 16622 1 176 . 1 1 15 15 TYR H H 1 8.739 0.020 . 1 . . . . 15 TYR H . 16622 1 177 . 1 1 15 15 TYR HA H 1 4.644 0.020 . 1 . . . . 15 TYR HA . 16622 1 178 . 1 1 15 15 TYR HB2 H 1 2.998 0.020 . 2 . . . . 15 TYR HB2 . 16622 1 179 . 1 1 15 15 TYR HB3 H 1 2.826 0.020 . 2 . . . . 15 TYR HB3 . 16622 1 180 . 1 1 15 15 TYR HD1 H 1 7.306 0.020 . 1 . . . . 15 TYR HD1 . 16622 1 181 . 1 1 15 15 TYR HD2 H 1 7.306 0.020 . 1 . . . . 15 TYR HD2 . 16622 1 182 . 1 1 15 15 TYR HE1 H 1 6.986 0.020 . 1 . . . . 15 TYR HE1 . 16622 1 183 . 1 1 15 15 TYR HE2 H 1 6.986 0.020 . 1 . . . . 15 TYR HE2 . 16622 1 184 . 1 1 15 15 TYR C C 13 172.844 0.400 . 1 . . . . 15 TYR C . 16622 1 185 . 1 1 15 15 TYR CA C 13 59.526 0.400 . 1 . . . . 15 TYR CA . 16622 1 186 . 1 1 15 15 TYR CB C 13 43.400 0.400 . 1 . . . . 15 TYR CB . 16622 1 187 . 1 1 15 15 TYR CD1 C 13 133.126 0.400 . 1 . . . . 15 TYR CD1 . 16622 1 188 . 1 1 15 15 TYR CD2 C 13 133.126 0.400 . 1 . . . . 15 TYR CD2 . 16622 1 189 . 1 1 15 15 TYR CE1 C 13 118.046 0.400 . 1 . . . . 15 TYR CE1 . 16622 1 190 . 1 1 15 15 TYR CE2 C 13 118.080 0.400 . 1 . . . . 15 TYR CE2 . 16622 1 191 . 1 1 15 15 TYR N N 15 120.309 0.400 . 1 . . . . 15 TYR N . 16622 1 192 . 1 1 16 16 GLN H H 1 7.575 0.020 . 1 . . . . 16 GLN H . 16622 1 193 . 1 1 16 16 GLN HA H 1 4.482 0.020 . 1 . . . . 16 GLN HA . 16622 1 194 . 1 1 16 16 GLN HB2 H 1 1.667 0.020 . 2 . . . . 16 GLN HB2 . 16622 1 195 . 1 1 16 16 GLN HB3 H 1 1.667 0.020 . 2 . . . . 16 GLN HB3 . 16622 1 196 . 1 1 16 16 GLN HE21 H 1 7.498 0.020 . 2 . . . . 16 GLN HE21 . 16622 1 197 . 1 1 16 16 GLN HE22 H 1 6.822 0.020 . 2 . . . . 16 GLN HE22 . 16622 1 198 . 1 1 16 16 GLN HG2 H 1 2.247 0.020 . 2 . . . . 16 GLN HG2 . 16622 1 199 . 1 1 16 16 GLN HG3 H 1 2.247 0.020 . 2 . . . . 16 GLN HG3 . 16622 1 200 . 1 1 16 16 GLN C C 13 174.014 0.400 . 1 . . . . 16 GLN C . 16622 1 201 . 1 1 16 16 GLN CA C 13 53.534 0.400 . 1 . . . . 16 GLN CA . 16622 1 202 . 1 1 16 16 GLN CB C 13 29.100 0.400 . 1 . . . . 16 GLN CB . 16622 1 203 . 1 1 16 16 GLN CG C 13 33.489 0.400 . 1 . . . . 16 GLN CG . 16622 1 204 . 1 1 16 16 GLN N N 15 127.113 0.400 . 1 . . . . 16 GLN N . 16622 1 205 . 1 1 16 16 GLN NE2 N 15 112.066 0.400 . 1 . . . . 16 GLN NE2 . 16622 1 206 . 1 1 17 17 GLU H H 1 8.012 0.020 . 1 . . . . 17 GLU H . 16622 1 207 . 1 1 17 17 GLU HA H 1 4.430 0.020 . 1 . . . . 17 GLU HA . 16622 1 208 . 1 1 17 17 GLU HB2 H 1 2.150 0.020 . 2 . . . . 17 GLU HB2 . 16622 1 209 . 1 1 17 17 GLU HB3 H 1 2.150 0.020 . 2 . . . . 17 GLU HB3 . 16622 1 210 . 1 1 17 17 GLU HG2 H 1 2.335 0.020 . 2 . . . . 17 GLU HG2 . 16622 1 211 . 1 1 17 17 GLU HG3 H 1 2.335 0.020 . 2 . . . . 17 GLU HG3 . 16622 1 212 . 1 1 17 17 GLU C C 13 176.008 0.400 . 1 . . . . 17 GLU C . 16622 1 213 . 1 1 17 17 GLU CA C 13 55.792 0.400 . 1 . . . . 17 GLU CA . 16622 1 214 . 1 1 17 17 GLU CB C 13 28.590 0.400 . 1 . . . . 17 GLU CB . 16622 1 215 . 1 1 17 17 GLU CG C 13 33.867 0.400 . 1 . . . . 17 GLU CG . 16622 1 216 . 1 1 17 17 GLU N N 15 122.998 0.400 . 1 . . . . 17 GLU N . 16622 1 217 . 1 1 18 18 LYS H H 1 8.727 0.020 . 1 . . . . 18 LYS H . 16622 1 218 . 1 1 18 18 LYS HA H 1 4.253 0.020 . 1 . . . . 18 LYS HA . 16622 1 219 . 1 1 18 18 LYS HB2 H 1 1.825 0.020 . 2 . . . . 18 LYS HB2 . 16622 1 220 . 1 1 18 18 LYS HB3 H 1 1.825 0.020 . 2 . . . . 18 LYS HB3 . 16622 1 221 . 1 1 18 18 LYS HD2 H 1 1.690 0.020 . 2 . . . . 18 LYS HD2 . 16622 1 222 . 1 1 18 18 LYS HD3 H 1 1.690 0.020 . 2 . . . . 18 LYS HD3 . 16622 1 223 . 1 1 18 18 LYS HE2 H 1 2.985 0.020 . 2 . . . . 18 LYS HE2 . 16622 1 224 . 1 1 18 18 LYS HE3 H 1 2.985 0.020 . 2 . . . . 18 LYS HE3 . 16622 1 225 . 1 1 18 18 LYS HG2 H 1 1.439 0.020 . 2 . . . . 18 LYS HG2 . 16622 1 226 . 1 1 18 18 LYS HG3 H 1 1.439 0.020 . 2 . . . . 18 LYS HG3 . 16622 1 227 . 1 1 18 18 LYS C C 13 176.203 0.400 . 1 . . . . 18 LYS C . 16622 1 228 . 1 1 18 18 LYS CA C 13 57.309 0.400 . 1 . . . . 18 LYS CA . 16622 1 229 . 1 1 18 18 LYS CB C 13 33.328 0.400 . 1 . . . . 18 LYS CB . 16622 1 230 . 1 1 18 18 LYS CD C 13 28.816 0.400 . 1 . . . . 18 LYS CD . 16622 1 231 . 1 1 18 18 LYS CE C 13 42.215 0.400 . 1 . . . . 18 LYS CE . 16622 1 232 . 1 1 18 18 LYS CG C 13 24.247 0.400 . 1 . . . . 18 LYS CG . 16622 1 233 . 1 1 18 18 LYS N N 15 120.770 0.400 . 1 . . . . 18 LYS N . 16622 1 234 . 1 1 19 19 SER H H 1 7.674 0.020 . 1 . . . . 19 SER H . 16622 1 235 . 1 1 19 19 SER HA H 1 4.863 0.020 . 1 . . . . 19 SER HA . 16622 1 236 . 1 1 19 19 SER HB2 H 1 4.080 0.020 . 2 . . . . 19 SER HB2 . 16622 1 237 . 1 1 19 19 SER HB3 H 1 3.701 0.020 . 2 . . . . 19 SER HB3 . 16622 1 238 . 1 1 19 19 SER CA C 13 57.036 0.400 . 1 . . . . 19 SER CA . 16622 1 239 . 1 1 19 19 SER CB C 13 64.212 0.400 . 1 . . . . 19 SER CB . 16622 1 240 . 1 1 19 19 SER N N 15 115.247 0.400 . 1 . . . . 19 SER N . 16622 1 241 . 1 1 20 20 PRO HA H 1 4.514 0.020 . 1 . . . . 20 PRO HA . 16622 1 242 . 1 1 20 20 PRO HB2 H 1 2.451 0.020 . 2 . . . . 20 PRO HB2 . 16622 1 243 . 1 1 20 20 PRO HB3 H 1 2.451 0.020 . 2 . . . . 20 PRO HB3 . 16622 1 244 . 1 1 20 20 PRO HD2 H 1 3.875 0.020 . 2 . . . . 20 PRO HD2 . 16622 1 245 . 1 1 20 20 PRO HD3 H 1 3.761 0.020 . 2 . . . . 20 PRO HD3 . 16622 1 246 . 1 1 20 20 PRO HG2 H 1 2.062 0.020 . 2 . . . . 20 PRO HG2 . 16622 1 247 . 1 1 20 20 PRO HG3 H 1 1.967 0.020 . 2 . . . . 20 PRO HG3 . 16622 1 248 . 1 1 20 20 PRO C C 13 176.745 0.400 . 1 . . . . 20 PRO C . 16622 1 249 . 1 1 20 20 PRO CA C 13 64.803 0.400 . 1 . . . . 20 PRO CA . 16622 1 250 . 1 1 20 20 PRO CB C 13 31.894 0.400 . 1 . . . . 20 PRO CB . 16622 1 251 . 1 1 20 20 PRO CD C 13 51.147 0.400 . 1 . . . . 20 PRO CD . 16622 1 252 . 1 1 20 20 PRO CG C 13 27.351 0.400 . 1 . . . . 20 PRO CG . 16622 1 253 . 1 1 21 21 ARG H H 1 7.706 0.020 . 1 . . . . 21 ARG H . 16622 1 254 . 1 1 21 21 ARG HA H 1 4.572 0.020 . 1 . . . . 21 ARG HA . 16622 1 255 . 1 1 21 21 ARG HB2 H 1 1.903 0.020 . 2 . . . . 21 ARG HB2 . 16622 1 256 . 1 1 21 21 ARG HB3 H 1 1.903 0.020 . 2 . . . . 21 ARG HB3 . 16622 1 257 . 1 1 21 21 ARG HD2 H 1 3.005 0.020 . 2 . . . . 21 ARG HD2 . 16622 1 258 . 1 1 21 21 ARG HD3 H 1 3.005 0.020 . 2 . . . . 21 ARG HD3 . 16622 1 259 . 1 1 21 21 ARG HG2 H 1 1.631 0.020 . 2 . . . . 21 ARG HG2 . 16622 1 260 . 1 1 21 21 ARG HG3 H 1 1.631 0.020 . 2 . . . . 21 ARG HG3 . 16622 1 261 . 1 1 21 21 ARG C C 13 176.506 0.400 . 1 . . . . 21 ARG C . 16622 1 262 . 1 1 21 21 ARG CA C 13 56.262 0.400 . 1 . . . . 21 ARG CA . 16622 1 263 . 1 1 21 21 ARG CB C 13 30.299 0.400 . 1 . . . . 21 ARG CB . 16622 1 264 . 1 1 21 21 ARG CD C 13 43.367 0.400 . 1 . . . . 21 ARG CD . 16622 1 265 . 1 1 21 21 ARG CG C 13 26.998 0.400 . 1 . . . . 21 ARG CG . 16622 1 266 . 1 1 21 21 ARG N N 15 113.730 0.400 . 1 . . . . 21 ARG N . 16622 1 267 . 1 1 22 22 GLU H H 1 7.848 0.020 . 1 . . . . 22 GLU H . 16622 1 268 . 1 1 22 22 GLU HA H 1 5.497 0.020 . 1 . . . . 22 GLU HA . 16622 1 269 . 1 1 22 22 GLU HB2 H 1 2.237 0.020 . 2 . . . . 22 GLU HB2 . 16622 1 270 . 1 1 22 22 GLU HB3 H 1 2.237 0.020 . 2 . . . . 22 GLU HB3 . 16622 1 271 . 1 1 22 22 GLU HG2 H 1 2.708 0.020 . 2 . . . . 22 GLU HG2 . 16622 1 272 . 1 1 22 22 GLU HG3 H 1 2.708 0.020 . 2 . . . . 22 GLU HG3 . 16622 1 273 . 1 1 22 22 GLU C C 13 174.578 0.400 . 1 . . . . 22 GLU C . 16622 1 274 . 1 1 22 22 GLU CA C 13 55.109 0.400 . 1 . . . . 22 GLU CA . 16622 1 275 . 1 1 22 22 GLU CB C 13 33.249 0.400 . 1 . . . . 22 GLU CB . 16622 1 276 . 1 1 22 22 GLU CG C 13 36.174 0.400 . 1 . . . . 22 GLU CG . 16622 1 277 . 1 1 22 22 GLU N N 15 121.238 0.400 . 1 . . . . 22 GLU N . 16622 1 278 . 1 1 23 23 VAL H H 1 7.431 0.020 . 1 . . . . 23 VAL H . 16622 1 279 . 1 1 23 23 VAL HA H 1 4.519 0.020 . 1 . . . . 23 VAL HA . 16622 1 280 . 1 1 23 23 VAL HB H 1 1.796 0.020 . 1 . . . . 23 VAL HB . 16622 1 281 . 1 1 23 23 VAL HG11 H 1 0.612 0.020 . 2 . . . . 23 VAL HG1 . 16622 1 282 . 1 1 23 23 VAL HG12 H 1 0.612 0.020 . 2 . . . . 23 VAL HG1 . 16622 1 283 . 1 1 23 23 VAL HG13 H 1 0.612 0.020 . 2 . . . . 23 VAL HG1 . 16622 1 284 . 1 1 23 23 VAL HG21 H 1 0.612 0.020 . 2 . . . . 23 VAL HG2 . 16622 1 285 . 1 1 23 23 VAL HG22 H 1 0.612 0.020 . 2 . . . . 23 VAL HG2 . 16622 1 286 . 1 1 23 23 VAL HG23 H 1 0.612 0.020 . 2 . . . . 23 VAL HG2 . 16622 1 287 . 1 1 23 23 VAL C C 13 172.606 0.400 . 1 . . . . 23 VAL C . 16622 1 288 . 1 1 23 23 VAL CA C 13 59.601 0.400 . 1 . . . . 23 VAL CA . 16622 1 289 . 1 1 23 23 VAL CB C 13 34.667 0.400 . 1 . . . . 23 VAL CB . 16622 1 290 . 1 1 23 23 VAL CG1 C 13 21.284 0.400 . 1 . . . . 23 VAL CG1 . 16622 1 291 . 1 1 23 23 VAL CG2 C 13 20.158 0.400 . 1 . . . . 23 VAL CG2 . 16622 1 292 . 1 1 23 23 VAL N N 15 113.671 0.400 . 1 . . . . 23 VAL N . 16622 1 293 . 1 1 24 24 THR H H 1 7.433 0.020 . 1 . . . . 24 THR H . 16622 1 294 . 1 1 24 24 THR HA H 1 5.069 0.020 . 1 . . . . 24 THR HA . 16622 1 295 . 1 1 24 24 THR HB H 1 3.994 0.020 . 1 . . . . 24 THR HB . 16622 1 296 . 1 1 24 24 THR HG21 H 1 1.333 0.020 . 1 . . . . 24 THR HG2 . 16622 1 297 . 1 1 24 24 THR HG22 H 1 1.333 0.020 . 1 . . . . 24 THR HG2 . 16622 1 298 . 1 1 24 24 THR HG23 H 1 1.333 0.020 . 1 . . . . 24 THR HG2 . 16622 1 299 . 1 1 24 24 THR C C 13 174.404 0.400 . 1 . . . . 24 THR C . 16622 1 300 . 1 1 24 24 THR CA C 13 61.597 0.400 . 1 . . . . 24 THR CA . 16622 1 301 . 1 1 24 24 THR CB C 13 71.005 0.400 . 1 . . . . 24 THR CB . 16622 1 302 . 1 1 24 24 THR CG2 C 13 21.443 0.400 . 1 . . . . 24 THR CG2 . 16622 1 303 . 1 1 24 24 THR N N 15 118.760 0.400 . 1 . . . . 24 THR N . 16622 1 304 . 1 1 25 25 MET H H 1 9.543 0.020 . 1 . . . . 25 MET H . 16622 1 305 . 1 1 25 25 MET HA H 1 4.900 0.020 . 1 . . . . 25 MET HA . 16622 1 306 . 1 1 25 25 MET HB2 H 1 2.190 0.020 . 2 . . . . 25 MET HB2 . 16622 1 307 . 1 1 25 25 MET HB3 H 1 1.893 0.020 . 2 . . . . 25 MET HB3 . 16622 1 308 . 1 1 25 25 MET HE1 H 1 0.770 0.020 . 1 . . . . 25 MET HE . 16622 1 309 . 1 1 25 25 MET HE2 H 1 0.770 0.020 . 1 . . . . 25 MET HE . 16622 1 310 . 1 1 25 25 MET HE3 H 1 0.770 0.020 . 1 . . . . 25 MET HE . 16622 1 311 . 1 1 25 25 MET C C 13 173.971 0.400 . 1 . . . . 25 MET C . 16622 1 312 . 1 1 25 25 MET CA C 13 54.533 0.400 . 1 . . . . 25 MET CA . 16622 1 313 . 1 1 25 25 MET CB C 13 36.287 0.400 . 1 . . . . 25 MET CB . 16622 1 314 . 1 1 25 25 MET CG C 13 31.443 0.400 . 1 . . . . 25 MET CG . 16622 1 315 . 1 1 25 25 MET N N 15 122.048 0.400 . 1 . . . . 25 MET N . 16622 1 316 . 1 1 26 26 LYS H H 1 8.745 0.020 . 1 . . . . 26 LYS H . 16622 1 317 . 1 1 26 26 LYS HA H 1 4.870 0.020 . 1 . . . . 26 LYS HA . 16622 1 318 . 1 1 26 26 LYS HB2 H 1 1.693 0.020 . 2 . . . . 26 LYS HB2 . 16622 1 319 . 1 1 26 26 LYS HB3 H 1 1.693 0.020 . 2 . . . . 26 LYS HB3 . 16622 1 320 . 1 1 26 26 LYS HE2 H 1 2.983 0.020 . 2 . . . . 26 LYS HE2 . 16622 1 321 . 1 1 26 26 LYS HE3 H 1 2.983 0.020 . 2 . . . . 26 LYS HE3 . 16622 1 322 . 1 1 26 26 LYS HG2 H 1 1.437 0.020 . 2 . . . . 26 LYS HG2 . 16622 1 323 . 1 1 26 26 LYS HG3 H 1 1.437 0.020 . 2 . . . . 26 LYS HG3 . 16622 1 324 . 1 1 26 26 LYS C C 13 174.989 0.400 . 1 . . . . 26 LYS C . 16622 1 325 . 1 1 26 26 LYS CA C 13 53.476 0.400 . 1 . . . . 26 LYS CA . 16622 1 326 . 1 1 26 26 LYS CB C 13 34.240 0.400 . 1 . . . . 26 LYS CB . 16622 1 327 . 1 1 26 26 LYS CD C 13 28.480 0.400 . 1 . . . . 26 LYS CD . 16622 1 328 . 1 1 26 26 LYS CE C 13 41.885 0.400 . 1 . . . . 26 LYS CE . 16622 1 329 . 1 1 26 26 LYS CG C 13 24.035 0.400 . 1 . . . . 26 LYS CG . 16622 1 330 . 1 1 26 26 LYS N N 15 124.243 0.400 . 1 . . . . 26 LYS N . 16622 1 331 . 1 1 27 27 LYS H H 1 8.970 0.020 . 1 . . . . 27 LYS H . 16622 1 332 . 1 1 27 27 LYS HA H 1 4.663 0.020 . 1 . . . . 27 LYS HA . 16622 1 333 . 1 1 27 27 LYS HB2 H 1 1.800 0.020 . 2 . . . . 27 LYS HB2 . 16622 1 334 . 1 1 27 27 LYS HB3 H 1 1.800 0.020 . 2 . . . . 27 LYS HB3 . 16622 1 335 . 1 1 27 27 LYS HD2 H 1 1.627 0.020 . 2 . . . . 27 LYS HD2 . 16622 1 336 . 1 1 27 27 LYS HD3 H 1 1.627 0.020 . 2 . . . . 27 LYS HD3 . 16622 1 337 . 1 1 27 27 LYS HE2 H 1 2.987 0.020 . 2 . . . . 27 LYS HE2 . 16622 1 338 . 1 1 27 27 LYS HE3 H 1 2.987 0.020 . 2 . . . . 27 LYS HE3 . 16622 1 339 . 1 1 27 27 LYS HG2 H 1 1.432 0.020 . 2 . . . . 27 LYS HG2 . 16622 1 340 . 1 1 27 27 LYS HG3 H 1 1.432 0.020 . 2 . . . . 27 LYS HG3 . 16622 1 341 . 1 1 27 27 LYS C C 13 177.286 0.400 . 1 . . . . 27 LYS C . 16622 1 342 . 1 1 27 27 LYS CA C 13 58.716 0.400 . 1 . . . . 27 LYS CA . 16622 1 343 . 1 1 27 27 LYS CB C 13 32.202 0.400 . 1 . . . . 27 LYS CB . 16622 1 344 . 1 1 27 27 LYS CD C 13 28.584 0.400 . 1 . . . . 27 LYS CD . 16622 1 345 . 1 1 27 27 LYS CE C 13 42.097 0.400 . 1 . . . . 27 LYS CE . 16622 1 346 . 1 1 27 27 LYS CG C 13 24.176 0.400 . 1 . . . . 27 LYS CG . 16622 1 347 . 1 1 27 27 LYS N N 15 122.617 0.400 . 1 . . . . 27 LYS N . 16622 1 348 . 1 1 28 28 GLY H H 1 8.889 0.020 . 1 . . . . 28 GLY H . 16622 1 349 . 1 1 28 28 GLY HA2 H 1 3.523 0.020 . 2 . . . . 28 GLY HA2 . 16622 1 350 . 1 1 28 28 GLY HA3 H 1 4.469 0.020 . 2 . . . . 28 GLY HA3 . 16622 1 351 . 1 1 28 28 GLY C C 13 174.101 0.400 . 1 . . . . 28 GLY C . 16622 1 352 . 1 1 28 28 GLY CA C 13 44.636 0.400 . 1 . . . . 28 GLY CA . 16622 1 353 . 1 1 28 28 GLY N N 15 115.727 0.400 . 1 . . . . 28 GLY N . 16622 1 354 . 1 1 29 29 ASP H H 1 8.503 0.020 . 1 . . . . 29 ASP H . 16622 1 355 . 1 1 29 29 ASP HA H 1 4.520 0.020 . 1 . . . . 29 ASP HA . 16622 1 356 . 1 1 29 29 ASP HB2 H 1 2.872 0.020 . 2 . . . . 29 ASP HB2 . 16622 1 357 . 1 1 29 29 ASP HB3 H 1 2.637 0.020 . 2 . . . . 29 ASP HB3 . 16622 1 358 . 1 1 29 29 ASP C C 13 174.296 0.400 . 1 . . . . 29 ASP C . 16622 1 359 . 1 1 29 29 ASP CA C 13 55.282 0.400 . 1 . . . . 29 ASP CA . 16622 1 360 . 1 1 29 29 ASP CB C 13 41.075 0.400 . 1 . . . . 29 ASP CB . 16622 1 361 . 1 1 29 29 ASP N N 15 122.086 0.400 . 1 . . . . 29 ASP N . 16622 1 362 . 1 1 30 30 ILE H H 1 8.225 0.020 . 1 . . . . 30 ILE H . 16622 1 363 . 1 1 30 30 ILE HA H 1 5.019 0.020 . 1 . . . . 30 ILE HA . 16622 1 364 . 1 1 30 30 ILE HB H 1 1.781 0.020 . 1 . . . . 30 ILE HB . 16622 1 365 . 1 1 30 30 ILE HG12 H 1 1.107 0.020 . 2 . . . . 30 ILE HG12 . 16622 1 366 . 1 1 30 30 ILE HG13 H 1 1.676 0.020 . 2 . . . . 30 ILE HG13 . 16622 1 367 . 1 1 30 30 ILE HG21 H 1 0.882 0.020 . 1 . . . . 30 ILE HG2 . 16622 1 368 . 1 1 30 30 ILE HG22 H 1 0.882 0.020 . 1 . . . . 30 ILE HG2 . 16622 1 369 . 1 1 30 30 ILE HG23 H 1 0.882 0.020 . 1 . . . . 30 ILE HG2 . 16622 1 370 . 1 1 30 30 ILE C C 13 176.354 0.400 . 1 . . . . 30 ILE C . 16622 1 371 . 1 1 30 30 ILE CA C 13 60.450 0.400 . 1 . . . . 30 ILE CA . 16622 1 372 . 1 1 30 30 ILE CB C 13 38.114 0.400 . 1 . . . . 30 ILE CB . 16622 1 373 . 1 1 30 30 ILE CG1 C 13 27.572 0.400 . 1 . . . . 30 ILE CG1 . 16622 1 374 . 1 1 30 30 ILE CG2 C 13 18.603 0.400 . 1 . . . . 30 ILE CG2 . 16622 1 375 . 1 1 30 30 ILE N N 15 120.590 0.400 . 1 . . . . 30 ILE N . 16622 1 376 . 1 1 31 31 LEU H H 1 9.346 0.020 . 1 . . . . 31 LEU H . 16622 1 377 . 1 1 31 31 LEU HA H 1 4.993 0.020 . 1 . . . . 31 LEU HA . 16622 1 378 . 1 1 31 31 LEU HB2 H 1 1.657 0.020 . 2 . . . . 31 LEU HB2 . 16622 1 379 . 1 1 31 31 LEU HB3 H 1 1.433 0.020 . 2 . . . . 31 LEU HB3 . 16622 1 380 . 1 1 31 31 LEU HD11 H 1 0.890 0.020 . 2 . . . . 31 LEU HD1 . 16622 1 381 . 1 1 31 31 LEU HD12 H 1 0.890 0.020 . 2 . . . . 31 LEU HD1 . 16622 1 382 . 1 1 31 31 LEU HD13 H 1 0.890 0.020 . 2 . . . . 31 LEU HD1 . 16622 1 383 . 1 1 31 31 LEU HD21 H 1 0.890 0.020 . 2 . . . . 31 LEU HD2 . 16622 1 384 . 1 1 31 31 LEU HD22 H 1 0.890 0.020 . 2 . . . . 31 LEU HD2 . 16622 1 385 . 1 1 31 31 LEU HD23 H 1 0.890 0.020 . 2 . . . . 31 LEU HD2 . 16622 1 386 . 1 1 31 31 LEU C C 13 175.661 0.400 . 1 . . . . 31 LEU C . 16622 1 387 . 1 1 31 31 LEU CA C 13 53.535 0.400 . 1 . . . . 31 LEU CA . 16622 1 388 . 1 1 31 31 LEU CB C 13 44.108 0.400 . 1 . . . . 31 LEU CB . 16622 1 389 . 1 1 31 31 LEU CD1 C 13 26.575 0.400 . 1 . . . . 31 LEU CD1 . 16622 1 390 . 1 1 31 31 LEU CG C 13 27.845 0.400 . 1 . . . . 31 LEU CG . 16622 1 391 . 1 1 31 31 LEU N N 15 128.181 0.400 . 1 . . . . 31 LEU N . 16622 1 392 . 1 1 32 32 THR H H 1 8.241 0.020 . 1 . . . . 32 THR H . 16622 1 393 . 1 1 32 32 THR HA H 1 4.622 0.020 . 1 . . . . 32 THR HA . 16622 1 394 . 1 1 32 32 THR HB H 1 4.009 0.020 . 1 . . . . 32 THR HB . 16622 1 395 . 1 1 32 32 THR HG21 H 1 1.121 0.020 . 1 . . . . 32 THR HG2 . 16622 1 396 . 1 1 32 32 THR HG22 H 1 1.121 0.020 . 1 . . . . 32 THR HG2 . 16622 1 397 . 1 1 32 32 THR HG23 H 1 1.121 0.020 . 1 . . . . 32 THR HG2 . 16622 1 398 . 1 1 32 32 THR C C 13 173.733 0.400 . 1 . . . . 32 THR C . 16622 1 399 . 1 1 32 32 THR CA C 13 63.086 0.400 . 1 . . . . 32 THR CA . 16622 1 400 . 1 1 32 32 THR CB C 13 69.867 0.400 . 1 . . . . 32 THR CB . 16622 1 401 . 1 1 32 32 THR CG2 C 13 21.919 0.400 . 1 . . . . 32 THR CG2 . 16622 1 402 . 1 1 32 32 THR N N 15 117.181 0.400 . 1 . . . . 32 THR N . 16622 1 403 . 1 1 33 33 LEU H H 1 9.052 0.020 . 1 . . . . 33 LEU H . 16622 1 404 . 1 1 33 33 LEU HA H 1 4.308 0.020 . 1 . . . . 33 LEU HA . 16622 1 405 . 1 1 33 33 LEU HB2 H 1 1.804 0.020 . 2 . . . . 33 LEU HB2 . 16622 1 406 . 1 1 33 33 LEU HB3 H 1 1.804 0.020 . 2 . . . . 33 LEU HB3 . 16622 1 407 . 1 1 33 33 LEU HD11 H 1 0.376 0.020 . 2 . . . . 33 LEU HD1 . 16622 1 408 . 1 1 33 33 LEU HD12 H 1 0.376 0.020 . 2 . . . . 33 LEU HD1 . 16622 1 409 . 1 1 33 33 LEU HD13 H 1 0.376 0.020 . 2 . . . . 33 LEU HD1 . 16622 1 410 . 1 1 33 33 LEU HD21 H 1 0.376 0.020 . 2 . . . . 33 LEU HD2 . 16622 1 411 . 1 1 33 33 LEU HD22 H 1 0.376 0.020 . 2 . . . . 33 LEU HD2 . 16622 1 412 . 1 1 33 33 LEU HD23 H 1 0.376 0.020 . 2 . . . . 33 LEU HD2 . 16622 1 413 . 1 1 33 33 LEU HG H 1 1.149 0.020 . 1 . . . . 33 LEU HG . 16622 1 414 . 1 1 33 33 LEU C C 13 174.621 0.400 . 1 . . . . 33 LEU C . 16622 1 415 . 1 1 33 33 LEU CA C 13 55.029 0.400 . 1 . . . . 33 LEU CA . 16622 1 416 . 1 1 33 33 LEU CB C 13 42.868 0.400 . 1 . . . . 33 LEU CB . 16622 1 417 . 1 1 33 33 LEU CD1 C 13 25.164 0.400 . 1 . . . . 33 LEU CD1 . 16622 1 418 . 1 1 33 33 LEU CD2 C 13 25.148 0.400 . 1 . . . . 33 LEU CD2 . 16622 1 419 . 1 1 33 33 LEU CG C 13 26.434 0.400 . 1 . . . . 33 LEU CG . 16622 1 420 . 1 1 33 33 LEU N N 15 129.212 0.400 . 1 . . . . 33 LEU N . 16622 1 421 . 1 1 34 34 LEU H H 1 9.054 0.020 . 1 . . . . 34 LEU H . 16622 1 422 . 1 1 34 34 LEU HA H 1 4.517 0.020 . 1 . . . . 34 LEU HA . 16622 1 423 . 1 1 34 34 LEU HB2 H 1 1.413 0.020 . 2 . . . . 34 LEU HB2 . 16622 1 424 . 1 1 34 34 LEU HB3 H 1 1.146 0.020 . 2 . . . . 34 LEU HB3 . 16622 1 425 . 1 1 34 34 LEU HD11 H 1 0.707 0.020 . 2 . . . . 34 LEU HD1 . 16622 1 426 . 1 1 34 34 LEU HD12 H 1 0.707 0.020 . 2 . . . . 34 LEU HD1 . 16622 1 427 . 1 1 34 34 LEU HD13 H 1 0.707 0.020 . 2 . . . . 34 LEU HD1 . 16622 1 428 . 1 1 34 34 LEU HD21 H 1 0.668 0.020 . 2 . . . . 34 LEU HD2 . 16622 1 429 . 1 1 34 34 LEU HD22 H 1 0.668 0.020 . 2 . . . . 34 LEU HD2 . 16622 1 430 . 1 1 34 34 LEU HD23 H 1 0.668 0.020 . 2 . . . . 34 LEU HD2 . 16622 1 431 . 1 1 34 34 LEU C C 13 177.568 0.400 . 1 . . . . 34 LEU C . 16622 1 432 . 1 1 34 34 LEU CA C 13 55.026 0.400 . 1 . . . . 34 LEU CA . 16622 1 433 . 1 1 34 34 LEU CB C 13 42.580 0.400 . 1 . . . . 34 LEU CB . 16622 1 434 . 1 1 34 34 LEU CD1 C 13 25.587 0.400 . 1 . . . . 34 LEU CD1 . 16622 1 435 . 1 1 34 34 LEU CD2 C 13 21.707 0.400 . 1 . . . . 34 LEU CD2 . 16622 1 436 . 1 1 34 34 LEU CG C 13 26.646 0.400 . 1 . . . . 34 LEU CG . 16622 1 437 . 1 1 34 34 LEU N N 15 125.863 0.400 . 1 . . . . 34 LEU N . 16622 1 438 . 1 1 35 35 ASN H H 1 7.612 0.020 . 1 . . . . 35 ASN H . 16622 1 439 . 1 1 35 35 ASN HA H 1 4.721 0.020 . 1 . . . . 35 ASN HA . 16622 1 440 . 1 1 35 35 ASN HB2 H 1 2.651 0.020 . 2 . . . . 35 ASN HB2 . 16622 1 441 . 1 1 35 35 ASN HB3 H 1 2.651 0.020 . 2 . . . . 35 ASN HB3 . 16622 1 442 . 1 1 35 35 ASN HD21 H 1 7.964 0.020 . 2 . . . . 35 ASN HD21 . 16622 1 443 . 1 1 35 35 ASN HD22 H 1 7.207 0.020 . 2 . . . . 35 ASN HD22 . 16622 1 444 . 1 1 35 35 ASN C C 13 174.404 0.400 . 1 . . . . 35 ASN C . 16622 1 445 . 1 1 35 35 ASN CA C 13 54.543 0.400 . 1 . . . . 35 ASN CA . 16622 1 446 . 1 1 35 35 ASN CB C 13 40.958 0.400 . 1 . . . . 35 ASN CB . 16622 1 447 . 1 1 35 35 ASN N N 15 114.029 0.400 . 1 . . . . 35 ASN N . 16622 1 448 . 1 1 35 35 ASN ND2 N 15 115.030 0.400 . 1 . . . . 35 ASN ND2 . 16622 1 449 . 1 1 36 36 SER H H 1 9.163 0.020 . 1 . . . . 36 SER H . 16622 1 450 . 1 1 36 36 SER HA H 1 3.955 0.020 . 1 . . . . 36 SER HA . 16622 1 451 . 1 1 36 36 SER HB2 H 1 2.853 0.020 . 2 . . . . 36 SER HB2 . 16622 1 452 . 1 1 36 36 SER HB3 H 1 2.033 0.020 . 2 . . . . 36 SER HB3 . 16622 1 453 . 1 1 36 36 SER C C 13 173.451 0.400 . 1 . . . . 36 SER C . 16622 1 454 . 1 1 36 36 SER CA C 13 56.576 0.400 . 1 . . . . 36 SER CA . 16622 1 455 . 1 1 36 36 SER CB C 13 62.046 0.400 . 1 . . . . 36 SER CB . 16622 1 456 . 1 1 36 36 SER N N 15 123.552 0.400 . 1 . . . . 36 SER N . 16622 1 457 . 1 1 37 37 THR H H 1 8.187 0.020 . 1 . . . . 37 THR H . 16622 1 458 . 1 1 37 37 THR HA H 1 3.976 0.020 . 1 . . . . 37 THR HA . 16622 1 459 . 1 1 37 37 THR HB H 1 3.982 0.020 . 1 . . . . 37 THR HB . 16622 1 460 . 1 1 37 37 THR HG21 H 1 1.195 0.020 . 1 . . . . 37 THR HG2 . 16622 1 461 . 1 1 37 37 THR HG22 H 1 1.195 0.020 . 1 . . . . 37 THR HG2 . 16622 1 462 . 1 1 37 37 THR HG23 H 1 1.195 0.020 . 1 . . . . 37 THR HG2 . 16622 1 463 . 1 1 37 37 THR C C 13 175.314 0.400 . 1 . . . . 37 THR C . 16622 1 464 . 1 1 37 37 THR CA C 13 65.424 0.400 . 1 . . . . 37 THR CA . 16622 1 465 . 1 1 37 37 THR CB C 13 69.653 0.400 . 1 . . . . 37 THR CB . 16622 1 466 . 1 1 37 37 THR CG2 C 13 21.636 0.400 . 1 . . . . 37 THR CG2 . 16622 1 467 . 1 1 37 37 THR N N 15 115.202 0.400 . 1 . . . . 37 THR N . 16622 1 468 . 1 1 38 38 ASN H H 1 8.690 0.020 . 1 . . . . 38 ASN H . 16622 1 469 . 1 1 38 38 ASN HA H 1 4.852 0.020 . 1 . . . . 38 ASN HA . 16622 1 470 . 1 1 38 38 ASN HB2 H 1 3.721 0.020 . 2 . . . . 38 ASN HB2 . 16622 1 471 . 1 1 38 38 ASN HB3 H 1 2.900 0.020 . 2 . . . . 38 ASN HB3 . 16622 1 472 . 1 1 38 38 ASN HD21 H 1 7.953 0.020 . 2 . . . . 38 ASN HD21 . 16622 1 473 . 1 1 38 38 ASN HD22 H 1 7.320 0.020 . 2 . . . . 38 ASN HD22 . 16622 1 474 . 1 1 38 38 ASN C C 13 174.664 0.400 . 1 . . . . 38 ASN C . 16622 1 475 . 1 1 38 38 ASN CA C 13 53.403 0.400 . 1 . . . . 38 ASN CA . 16622 1 476 . 1 1 38 38 ASN CB C 13 40.444 0.400 . 1 . . . . 38 ASN CB . 16622 1 477 . 1 1 38 38 ASN N N 15 122.494 0.400 . 1 . . . . 38 ASN N . 16622 1 478 . 1 1 38 38 ASN ND2 N 15 114.294 0.400 . 1 . . . . 38 ASN ND2 . 16622 1 479 . 1 1 39 39 LYS H H 1 8.510 0.020 . 1 . . . . 39 LYS H . 16622 1 480 . 1 1 39 39 LYS HA H 1 4.247 0.020 . 1 . . . . 39 LYS HA . 16622 1 481 . 1 1 39 39 LYS HB2 H 1 1.813 0.020 . 2 . . . . 39 LYS HB2 . 16622 1 482 . 1 1 39 39 LYS HB3 H 1 1.813 0.020 . 2 . . . . 39 LYS HB3 . 16622 1 483 . 1 1 39 39 LYS HE2 H 1 3.050 0.020 . 2 . . . . 39 LYS HE2 . 16622 1 484 . 1 1 39 39 LYS HE3 H 1 3.050 0.020 . 2 . . . . 39 LYS HE3 . 16622 1 485 . 1 1 39 39 LYS HG2 H 1 1.431 0.020 . 2 . . . . 39 LYS HG2 . 16622 1 486 . 1 1 39 39 LYS HG3 H 1 1.431 0.020 . 2 . . . . 39 LYS HG3 . 16622 1 487 . 1 1 39 39 LYS C C 13 176.398 0.400 . 1 . . . . 39 LYS C . 16622 1 488 . 1 1 39 39 LYS CA C 13 58.215 0.400 . 1 . . . . 39 LYS CA . 16622 1 489 . 1 1 39 39 LYS CB C 13 32.520 0.400 . 1 . . . . 39 LYS CB . 16622 1 490 . 1 1 39 39 LYS CD C 13 29.044 0.400 . 1 . . . . 39 LYS CD . 16622 1 491 . 1 1 39 39 LYS CE C 13 42.097 0.400 . 1 . . . . 39 LYS CE . 16622 1 492 . 1 1 39 39 LYS CG C 13 23.965 0.400 . 1 . . . . 39 LYS CG . 16622 1 493 . 1 1 39 39 LYS N N 15 120.915 0.400 . 1 . . . . 39 LYS N . 16622 1 494 . 1 1 40 40 ASP H H 1 8.228 0.020 . 1 . . . . 40 ASP H . 16622 1 495 . 1 1 40 40 ASP HA H 1 4.553 0.020 . 1 . . . . 40 ASP HA . 16622 1 496 . 1 1 40 40 ASP HB2 H 1 2.675 0.020 . 2 . . . . 40 ASP HB2 . 16622 1 497 . 1 1 40 40 ASP HB3 H 1 2.299 0.020 . 2 . . . . 40 ASP HB3 . 16622 1 498 . 1 1 40 40 ASP C C 13 176.788 0.400 . 1 . . . . 40 ASP C . 16622 1 499 . 1 1 40 40 ASP CA C 13 54.978 0.400 . 1 . . . . 40 ASP CA . 16622 1 500 . 1 1 40 40 ASP CB C 13 42.620 0.400 . 1 . . . . 40 ASP CB . 16622 1 501 . 1 1 40 40 ASP N N 15 114.387 0.400 . 1 . . . . 40 ASP N . 16622 1 502 . 1 1 41 41 TRP H H 1 8.202 0.020 . 1 . . . . 41 TRP H . 16622 1 503 . 1 1 41 41 TRP HA H 1 5.074 0.020 . 1 . . . . 41 TRP HA . 16622 1 504 . 1 1 41 41 TRP HB2 H 1 2.803 0.020 . 2 . . . . 41 TRP HB2 . 16622 1 505 . 1 1 41 41 TRP HB3 H 1 2.950 0.020 . 2 . . . . 41 TRP HB3 . 16622 1 506 . 1 1 41 41 TRP HD1 H 1 7.083 0.020 . 1 . . . . 41 TRP HD1 . 16622 1 507 . 1 1 41 41 TRP HE1 H 1 10.088 0.020 . 1 . . . . 41 TRP HE1 . 16622 1 508 . 1 1 41 41 TRP HE3 H 1 7.084 0.020 . 1 . . . . 41 TRP HE3 . 16622 1 509 . 1 1 41 41 TRP HH2 H 1 7.222 0.020 . 1 . . . . 41 TRP HH2 . 16622 1 510 . 1 1 41 41 TRP HZ2 H 1 7.384 0.020 . 1 . . . . 41 TRP HZ2 . 16622 1 511 . 1 1 41 41 TRP HZ3 H 1 6.612 0.020 . 1 . . . . 41 TRP HZ3 . 16622 1 512 . 1 1 41 41 TRP C C 13 174.274 0.400 . 1 . . . . 41 TRP C . 16622 1 513 . 1 1 41 41 TRP CA C 13 55.758 0.400 . 1 . . . . 41 TRP CA . 16622 1 514 . 1 1 41 41 TRP CB C 13 32.019 0.400 . 1 . . . . 41 TRP CB . 16622 1 515 . 1 1 41 41 TRP CD1 C 13 127.653 0.400 . 1 . . . . 41 TRP CD1 . 16622 1 516 . 1 1 41 41 TRP CE3 C 13 120.323 0.400 . 1 . . . . 41 TRP CE3 . 16622 1 517 . 1 1 41 41 TRP CH2 C 13 125.357 0.400 . 1 . . . . 41 TRP CH2 . 16622 1 518 . 1 1 41 41 TRP CZ2 C 13 114.278 0.400 . 1 . . . . 41 TRP CZ2 . 16622 1 519 . 1 1 41 41 TRP CZ3 C 13 120.537 0.400 . 1 . . . . 41 TRP CZ3 . 16622 1 520 . 1 1 41 41 TRP N N 15 122.746 0.400 . 1 . . . . 41 TRP N . 16622 1 521 . 1 1 41 41 TRP NE1 N 15 128.905 0.400 . 1 . . . . 41 TRP NE1 . 16622 1 522 . 1 1 42 42 TRP H H 1 9.377 0.020 . 1 . . . . 42 TRP H . 16622 1 523 . 1 1 42 42 TRP HA H 1 5.513 0.020 . 1 . . . . 42 TRP HA . 16622 1 524 . 1 1 42 42 TRP HB2 H 1 2.983 0.020 . 2 . . . . 42 TRP HB2 . 16622 1 525 . 1 1 42 42 TRP HB3 H 1 2.796 0.020 . 2 . . . . 42 TRP HB3 . 16622 1 526 . 1 1 42 42 TRP HD1 H 1 7.535 0.020 . 1 . . . . 42 TRP HD1 . 16622 1 527 . 1 1 42 42 TRP HE1 H 1 9.305 0.020 . 1 . . . . 42 TRP HE1 . 16622 1 528 . 1 1 42 42 TRP HE3 H 1 7.082 0.020 . 1 . . . . 42 TRP HE3 . 16622 1 529 . 1 1 42 42 TRP HH2 H 1 7.212 0.020 . 1 . . . . 42 TRP HH2 . 16622 1 530 . 1 1 42 42 TRP HZ2 H 1 7.538 0.020 . 1 . . . . 42 TRP HZ2 . 16622 1 531 . 1 1 42 42 TRP HZ3 H 1 6.697 0.020 . 1 . . . . 42 TRP HZ3 . 16622 1 532 . 1 1 42 42 TRP C C 13 174.253 0.400 . 1 . . . . 42 TRP C . 16622 1 533 . 1 1 42 42 TRP CA C 13 53.899 0.400 . 1 . . . . 42 TRP CA . 16622 1 534 . 1 1 42 42 TRP CB C 13 31.447 0.400 . 1 . . . . 42 TRP CB . 16622 1 535 . 1 1 42 42 TRP CD1 C 13 125.082 0.400 . 1 . . . . 42 TRP CD1 . 16622 1 536 . 1 1 42 42 TRP CE3 C 13 119.289 0.400 . 1 . . . . 42 TRP CE3 . 16622 1 537 . 1 1 42 42 TRP CH2 C 13 124.317 0.400 . 1 . . . . 42 TRP CH2 . 16622 1 538 . 1 1 42 42 TRP CZ2 C 13 114.273 0.400 . 1 . . . . 42 TRP CZ2 . 16622 1 539 . 1 1 42 42 TRP CZ3 C 13 120.571 0.400 . 1 . . . . 42 TRP CZ3 . 16622 1 540 . 1 1 42 42 TRP N N 15 124.907 0.400 . 1 . . . . 42 TRP N . 16622 1 541 . 1 1 42 42 TRP NE1 N 15 129.330 0.400 . 1 . . . . 42 TRP NE1 . 16622 1 542 . 1 1 43 43 LYS H H 1 8.892 0.020 . 1 . . . . 43 LYS H . 16622 1 543 . 1 1 43 43 LYS HA H 1 4.394 0.020 . 1 . . . . 43 LYS HA . 16622 1 544 . 1 1 43 43 LYS HB2 H 1 1.855 0.020 . 2 . . . . 43 LYS HB2 . 16622 1 545 . 1 1 43 43 LYS HB3 H 1 1.855 0.020 . 2 . . . . 43 LYS HB3 . 16622 1 546 . 1 1 43 43 LYS HD2 H 1 1.687 0.020 . 2 . . . . 43 LYS HD2 . 16622 1 547 . 1 1 43 43 LYS HD3 H 1 1.687 0.020 . 2 . . . . 43 LYS HD3 . 16622 1 548 . 1 1 43 43 LYS HE2 H 1 3.006 0.020 . 2 . . . . 43 LYS HE2 . 16622 1 549 . 1 1 43 43 LYS HE3 H 1 3.006 0.020 . 2 . . . . 43 LYS HE3 . 16622 1 550 . 1 1 43 43 LYS HG2 H 1 1.429 0.020 . 2 . . . . 43 LYS HG2 . 16622 1 551 . 1 1 43 43 LYS HG3 H 1 1.429 0.020 . 2 . . . . 43 LYS HG3 . 16622 1 552 . 1 1 43 43 LYS C C 13 175.488 0.400 . 1 . . . . 43 LYS C . 16622 1 553 . 1 1 43 43 LYS CA C 13 55.378 0.400 . 1 . . . . 43 LYS CA . 16622 1 554 . 1 1 43 43 LYS CB C 13 34.366 0.400 . 1 . . . . 43 LYS CB . 16622 1 555 . 1 1 43 43 LYS CD C 13 28.764 0.400 . 1 . . . . 43 LYS CD . 16622 1 556 . 1 1 43 43 LYS CE C 13 41.885 0.400 . 1 . . . . 43 LYS CE . 16622 1 557 . 1 1 43 43 LYS CG C 13 24.187 0.400 . 1 . . . . 43 LYS CG . 16622 1 558 . 1 1 43 43 LYS N N 15 124.120 0.400 . 1 . . . . 43 LYS N . 16622 1 559 . 1 1 44 44 VAL H H 1 9.420 0.020 . 1 . . . . 44 VAL H . 16622 1 560 . 1 1 44 44 VAL HA H 1 5.375 0.020 . 1 . . . . 44 VAL HA . 16622 1 561 . 1 1 44 44 VAL HB H 1 2.130 0.020 . 1 . . . . 44 VAL HB . 16622 1 562 . 1 1 44 44 VAL HG11 H 1 0.832 0.020 . 2 . . . . 44 VAL HG1 . 16622 1 563 . 1 1 44 44 VAL HG12 H 1 0.832 0.020 . 2 . . . . 44 VAL HG1 . 16622 1 564 . 1 1 44 44 VAL HG13 H 1 0.832 0.020 . 2 . . . . 44 VAL HG1 . 16622 1 565 . 1 1 44 44 VAL HG21 H 1 0.832 0.020 . 2 . . . . 44 VAL HG2 . 16622 1 566 . 1 1 44 44 VAL HG22 H 1 0.832 0.020 . 2 . . . . 44 VAL HG2 . 16622 1 567 . 1 1 44 44 VAL HG23 H 1 0.832 0.020 . 2 . . . . 44 VAL HG2 . 16622 1 568 . 1 1 44 44 VAL C C 13 173.386 0.400 . 1 . . . . 44 VAL C . 16622 1 569 . 1 1 44 44 VAL CA C 13 58.825 0.400 . 1 . . . . 44 VAL CA . 16622 1 570 . 1 1 44 44 VAL CB C 13 36.482 0.400 . 1 . . . . 44 VAL CB . 16622 1 571 . 1 1 44 44 VAL CG1 C 13 21.064 0.400 . 1 . . . . 44 VAL CG1 . 16622 1 572 . 1 1 44 44 VAL CG2 C 13 18.466 0.400 . 1 . . . . 44 VAL CG2 . 16622 1 573 . 1 1 44 44 VAL N N 15 121.954 0.400 . 1 . . . . 44 VAL N . 16622 1 574 . 1 1 45 45 GLU H H 1 8.737 0.020 . 1 . . . . 45 GLU H . 16622 1 575 . 1 1 45 45 GLU HA H 1 5.398 0.020 . 1 . . . . 45 GLU HA . 16622 1 576 . 1 1 45 45 GLU HB2 H 1 1.979 0.020 . 2 . . . . 45 GLU HB2 . 16622 1 577 . 1 1 45 45 GLU HB3 H 1 1.865 0.020 . 2 . . . . 45 GLU HB3 . 16622 1 578 . 1 1 45 45 GLU HG2 H 1 2.200 0.020 . 2 . . . . 45 GLU HG2 . 16622 1 579 . 1 1 45 45 GLU HG3 H 1 2.200 0.020 . 2 . . . . 45 GLU HG3 . 16622 1 580 . 1 1 45 45 GLU C C 13 174.708 0.400 . 1 . . . . 45 GLU C . 16622 1 581 . 1 1 45 45 GLU CA C 13 53.896 0.400 . 1 . . . . 45 GLU CA . 16622 1 582 . 1 1 45 45 GLU CB C 13 32.625 0.400 . 1 . . . . 45 GLU CB . 16622 1 583 . 1 1 45 45 GLU CG C 13 35.878 0.400 . 1 . . . . 45 GLU CG . 16622 1 584 . 1 1 45 45 GLU N N 15 118.030 0.400 . 1 . . . . 45 GLU N . 16622 1 585 . 1 1 46 46 VAL H H 1 8.989 0.020 . 1 . . . . 46 VAL H . 16622 1 586 . 1 1 46 46 VAL HA H 1 4.578 0.020 . 1 . . . . 46 VAL HA . 16622 1 587 . 1 1 46 46 VAL HB H 1 2.070 0.020 . 1 . . . . 46 VAL HB . 16622 1 588 . 1 1 46 46 VAL HG11 H 1 0.981 0.020 . 2 . . . . 46 VAL HG1 . 16622 1 589 . 1 1 46 46 VAL HG12 H 1 0.981 0.020 . 2 . . . . 46 VAL HG1 . 16622 1 590 . 1 1 46 46 VAL HG13 H 1 0.981 0.020 . 2 . . . . 46 VAL HG1 . 16622 1 591 . 1 1 46 46 VAL HG21 H 1 0.981 0.020 . 2 . . . . 46 VAL HG2 . 16622 1 592 . 1 1 46 46 VAL HG22 H 1 0.981 0.020 . 2 . . . . 46 VAL HG2 . 16622 1 593 . 1 1 46 46 VAL HG23 H 1 0.981 0.020 . 2 . . . . 46 VAL HG2 . 16622 1 594 . 1 1 46 46 VAL C C 13 173.884 0.400 . 1 . . . . 46 VAL C . 16622 1 595 . 1 1 46 46 VAL CA C 13 60.118 0.400 . 1 . . . . 46 VAL CA . 16622 1 596 . 1 1 46 46 VAL CB C 13 34.850 0.400 . 1 . . . . 46 VAL CB . 16622 1 597 . 1 1 46 46 VAL CG1 C 13 20.297 0.400 . 1 . . . . 46 VAL CG1 . 16622 1 598 . 1 1 46 46 VAL N N 15 123.623 0.400 . 1 . . . . 46 VAL N . 16622 1 599 . 1 1 47 47 LYS H H 1 8.498 0.020 . 1 . . . . 47 LYS H . 16622 1 600 . 1 1 47 47 LYS HA H 1 4.674 0.020 . 1 . . . . 47 LYS HA . 16622 1 601 . 1 1 47 47 LYS HB2 H 1 1.731 0.020 . 2 . . . . 47 LYS HB2 . 16622 1 602 . 1 1 47 47 LYS HB3 H 1 1.615 0.020 . 2 . . . . 47 LYS HB3 . 16622 1 603 . 1 1 47 47 LYS HE2 H 1 2.969 0.020 . 2 . . . . 47 LYS HE2 . 16622 1 604 . 1 1 47 47 LYS HE3 H 1 2.969 0.020 . 2 . . . . 47 LYS HE3 . 16622 1 605 . 1 1 47 47 LYS HG2 H 1 1.408 0.020 . 2 . . . . 47 LYS HG2 . 16622 1 606 . 1 1 47 47 LYS HG3 H 1 1.303 0.020 . 2 . . . . 47 LYS HG3 . 16622 1 607 . 1 1 47 47 LYS C C 13 175.553 0.400 . 1 . . . . 47 LYS C . 16622 1 608 . 1 1 47 47 LYS CA C 13 56.272 0.400 . 1 . . . . 47 LYS CA . 16622 1 609 . 1 1 47 47 LYS CB C 13 33.450 0.400 . 1 . . . . 47 LYS CB . 16622 1 610 . 1 1 47 47 LYS CD C 13 29.115 0.400 . 1 . . . . 47 LYS CD . 16622 1 611 . 1 1 47 47 LYS CE C 13 41.746 0.400 . 1 . . . . 47 LYS CE . 16622 1 612 . 1 1 47 47 LYS CG C 13 24.882 0.400 . 1 . . . . 47 LYS CG . 16622 1 613 . 1 1 47 47 LYS N N 15 125.547 0.400 . 1 . . . . 47 LYS N . 16622 1 614 . 1 1 48 48 ALA H H 1 8.732 0.020 . 1 . . . . 48 ALA H . 16622 1 615 . 1 1 48 48 ALA HA H 1 4.585 0.020 . 1 . . . . 48 ALA HA . 16622 1 616 . 1 1 48 48 ALA HB1 H 1 1.140 0.020 . 1 . . . . 48 ALA HB . 16622 1 617 . 1 1 48 48 ALA HB2 H 1 1.140 0.020 . 1 . . . . 48 ALA HB . 16622 1 618 . 1 1 48 48 ALA HB3 H 1 1.140 0.020 . 1 . . . . 48 ALA HB . 16622 1 619 . 1 1 48 48 ALA C C 13 175.791 0.400 . 1 . . . . 48 ALA C . 16622 1 620 . 1 1 48 48 ALA CA C 13 51.238 0.400 . 1 . . . . 48 ALA CA . 16622 1 621 . 1 1 48 48 ALA CB C 13 21.301 0.400 . 1 . . . . 48 ALA CB . 16622 1 622 . 1 1 48 48 ALA N N 15 128.412 0.400 . 1 . . . . 48 ALA N . 16622 1 623 . 1 1 49 49 THR H H 1 8.307 0.020 . 1 . . . . 49 THR H . 16622 1 624 . 1 1 49 49 THR HA H 1 5.031 0.020 . 1 . . . . 49 THR HA . 16622 1 625 . 1 1 49 49 THR HB H 1 3.997 0.020 . 1 . . . . 49 THR HB . 16622 1 626 . 1 1 49 49 THR HG21 H 1 1.074 0.020 . 1 . . . . 49 THR HG2 . 16622 1 627 . 1 1 49 49 THR HG22 H 1 1.074 0.020 . 1 . . . . 49 THR HG2 . 16622 1 628 . 1 1 49 49 THR HG23 H 1 1.074 0.020 . 1 . . . . 49 THR HG2 . 16622 1 629 . 1 1 49 49 THR C C 13 174.339 0.400 . 1 . . . . 49 THR C . 16622 1 630 . 1 1 49 49 THR CA C 13 60.826 0.400 . 1 . . . . 49 THR CA . 16622 1 631 . 1 1 49 49 THR CB C 13 71.045 0.400 . 1 . . . . 49 THR CB . 16622 1 632 . 1 1 49 49 THR CG2 C 13 21.059 0.400 . 1 . . . . 49 THR CG2 . 16622 1 633 . 1 1 49 49 THR N N 15 113.499 0.400 . 1 . . . . 49 THR N . 16622 1 634 . 1 1 50 50 ALA H H 1 8.762 0.020 . 1 . . . . 50 ALA H . 16622 1 635 . 1 1 50 50 ALA HA H 1 4.514 0.020 . 1 . . . . 50 ALA HA . 16622 1 636 . 1 1 50 50 ALA HB1 H 1 1.373 0.020 . 1 . . . . 50 ALA HB . 16622 1 637 . 1 1 50 50 ALA HB2 H 1 1.373 0.020 . 1 . . . . 50 ALA HB . 16622 1 638 . 1 1 50 50 ALA HB3 H 1 1.373 0.020 . 1 . . . . 50 ALA HB . 16622 1 639 . 1 1 50 50 ALA C C 13 177.395 0.400 . 1 . . . . 50 ALA C . 16622 1 640 . 1 1 50 50 ALA CA C 13 52.477 0.400 . 1 . . . . 50 ALA CA . 16622 1 641 . 1 1 50 50 ALA CB C 13 20.421 0.400 . 1 . . . . 50 ALA CB . 16622 1 642 . 1 1 50 50 ALA N N 15 126.864 0.400 . 1 . . . . 50 ALA N . 16622 1 643 . 1 1 51 51 ASN H H 1 9.178 0.020 . 1 . . . . 51 ASN H . 16622 1 644 . 1 1 51 51 ASN HA H 1 4.395 0.020 . 1 . . . . 51 ASN HA . 16622 1 645 . 1 1 51 51 ASN HB2 H 1 2.943 0.020 . 2 . . . . 51 ASN HB2 . 16622 1 646 . 1 1 51 51 ASN HB3 H 1 2.764 0.020 . 2 . . . . 51 ASN HB3 . 16622 1 647 . 1 1 51 51 ASN HD21 H 1 7.598 0.020 . 2 . . . . 51 ASN HD21 . 16622 1 648 . 1 1 51 51 ASN HD22 H 1 6.938 0.020 . 2 . . . . 51 ASN HD22 . 16622 1 649 . 1 1 51 51 ASN C C 13 174.404 0.400 . 1 . . . . 51 ASN C . 16622 1 650 . 1 1 51 51 ASN CA C 13 54.705 0.400 . 1 . . . . 51 ASN CA . 16622 1 651 . 1 1 51 51 ASN CB C 13 37.413 0.400 . 1 . . . . 51 ASN CB . 16622 1 652 . 1 1 51 51 ASN N N 15 120.276 0.400 . 1 . . . . 51 ASN N . 16622 1 653 . 1 1 51 51 ASN ND2 N 15 113.130 0.400 . 1 . . . . 51 ASN ND2 . 16622 1 654 . 1 1 52 52 ASP H H 1 8.624 0.020 . 1 . . . . 52 ASP H . 16622 1 655 . 1 1 52 52 ASP HA H 1 4.327 0.020 . 1 . . . . 52 ASP HA . 16622 1 656 . 1 1 52 52 ASP HB2 H 1 2.999 0.020 . 2 . . . . 52 ASP HB2 . 16622 1 657 . 1 1 52 52 ASP HB3 H 1 2.879 0.020 . 2 . . . . 52 ASP HB3 . 16622 1 658 . 1 1 52 52 ASP C C 13 173.711 0.400 . 1 . . . . 52 ASP C . 16622 1 659 . 1 1 52 52 ASP CA C 13 54.643 0.400 . 1 . . . . 52 ASP CA . 16622 1 660 . 1 1 52 52 ASP CB C 13 38.237 0.400 . 1 . . . . 52 ASP CB . 16622 1 661 . 1 1 52 52 ASP N N 15 112.978 0.400 . 1 . . . . 52 ASP N . 16622 1 662 . 1 1 53 53 LYS H H 1 8.029 0.020 . 1 . . . . 53 LYS H . 16622 1 663 . 1 1 53 53 LYS HA H 1 4.598 0.020 . 1 . . . . 53 LYS HA . 16622 1 664 . 1 1 53 53 LYS HB2 H 1 1.823 0.020 . 2 . . . . 53 LYS HB2 . 16622 1 665 . 1 1 53 53 LYS HB3 H 1 1.823 0.020 . 2 . . . . 53 LYS HB3 . 16622 1 666 . 1 1 53 53 LYS HD2 H 1 1.611 0.020 . 2 . . . . 53 LYS HD2 . 16622 1 667 . 1 1 53 53 LYS HD3 H 1 1.611 0.020 . 2 . . . . 53 LYS HD3 . 16622 1 668 . 1 1 53 53 LYS HE2 H 1 2.997 0.020 . 2 . . . . 53 LYS HE2 . 16622 1 669 . 1 1 53 53 LYS HE3 H 1 2.997 0.020 . 2 . . . . 53 LYS HE3 . 16622 1 670 . 1 1 53 53 LYS HG2 H 1 1.434 0.020 . 2 . . . . 53 LYS HG2 . 16622 1 671 . 1 1 53 53 LYS HG3 H 1 1.434 0.020 . 2 . . . . 53 LYS HG3 . 16622 1 672 . 1 1 53 53 LYS C C 13 175.618 0.400 . 1 . . . . 53 LYS C . 16622 1 673 . 1 1 53 53 LYS CA C 13 55.247 0.400 . 1 . . . . 53 LYS CA . 16622 1 674 . 1 1 53 53 LYS CB C 13 34.223 0.400 . 1 . . . . 53 LYS CB . 16622 1 675 . 1 1 53 53 LYS CD C 13 28.692 0.400 . 1 . . . . 53 LYS CD . 16622 1 676 . 1 1 53 53 LYS CE C 13 42.238 0.400 . 1 . . . . 53 LYS CE . 16622 1 677 . 1 1 53 53 LYS CG C 13 24.317 0.400 . 1 . . . . 53 LYS CG . 16622 1 678 . 1 1 53 53 LYS N N 15 120.105 0.400 . 1 . . . . 53 LYS N . 16622 1 679 . 1 1 54 54 THR H H 1 8.336 0.020 . 1 . . . . 54 THR H . 16622 1 680 . 1 1 54 54 THR HA H 1 4.927 0.020 . 1 . . . . 54 THR HA . 16622 1 681 . 1 1 54 54 THR HB H 1 3.996 0.020 . 1 . . . . 54 THR HB . 16622 1 682 . 1 1 54 54 THR HG21 H 1 1.131 0.020 . 1 . . . . 54 THR HG2 . 16622 1 683 . 1 1 54 54 THR HG22 H 1 1.131 0.020 . 1 . . . . 54 THR HG2 . 16622 1 684 . 1 1 54 54 THR HG23 H 1 1.131 0.020 . 1 . . . . 54 THR HG2 . 16622 1 685 . 1 1 54 54 THR C C 13 173.819 0.400 . 1 . . . . 54 THR C . 16622 1 686 . 1 1 54 54 THR CA C 13 61.881 0.400 . 1 . . . . 54 THR CA . 16622 1 687 . 1 1 54 54 THR CB C 13 70.294 0.400 . 1 . . . . 54 THR CB . 16622 1 688 . 1 1 54 54 THR CG2 C 13 21.566 0.400 . 1 . . . . 54 THR CG2 . 16622 1 689 . 1 1 54 54 THR N N 15 116.861 0.400 . 1 . . . . 54 THR N . 16622 1 690 . 1 1 55 55 TYR H H 1 8.860 0.020 . 1 . . . . 55 TYR H . 16622 1 691 . 1 1 55 55 TYR HA H 1 4.779 0.020 . 1 . . . . 55 TYR HA . 16622 1 692 . 1 1 55 55 TYR HB2 H 1 3.004 0.020 . 2 . . . . 55 TYR HB2 . 16622 1 693 . 1 1 55 55 TYR HB3 H 1 2.966 0.020 . 2 . . . . 55 TYR HB3 . 16622 1 694 . 1 1 55 55 TYR HD1 H 1 7.006 0.020 . 1 . . . . 55 TYR HD1 . 16622 1 695 . 1 1 55 55 TYR HD2 H 1 7.006 0.020 . 1 . . . . 55 TYR HD2 . 16622 1 696 . 1 1 55 55 TYR HE1 H 1 6.691 0.020 . 1 . . . . 55 TYR HE1 . 16622 1 697 . 1 1 55 55 TYR HE2 H 1 6.691 0.020 . 1 . . . . 55 TYR HE2 . 16622 1 698 . 1 1 55 55 TYR C C 13 173.494 0.400 . 1 . . . . 55 TYR C . 16622 1 699 . 1 1 55 55 TYR CA C 13 56.736 0.400 . 1 . . . . 55 TYR CA . 16622 1 700 . 1 1 55 55 TYR CB C 13 40.090 0.400 . 1 . . . . 55 TYR CB . 16622 1 701 . 1 1 55 55 TYR CD1 C 13 133.553 0.400 . 1 . . . . 55 TYR CD1 . 16622 1 702 . 1 1 55 55 TYR CD2 C 13 133.588 0.400 . 1 . . . . 55 TYR CD2 . 16622 1 703 . 1 1 55 55 TYR CE1 C 13 117.732 0.400 . 1 . . . . 55 TYR CE1 . 16622 1 704 . 1 1 55 55 TYR CE2 C 13 117.663 0.400 . 1 . . . . 55 TYR CE2 . 16622 1 705 . 1 1 55 55 TYR N N 15 124.150 0.400 . 1 . . . . 55 TYR N . 16622 1 706 . 1 1 56 56 GLU H H 1 8.474 0.020 . 1 . . . . 56 GLU H . 16622 1 707 . 1 1 56 56 GLU HA H 1 4.922 0.020 . 1 . . . . 56 GLU HA . 16622 1 708 . 1 1 56 56 GLU HB2 H 1 1.919 0.020 . 2 . . . . 56 GLU HB2 . 16622 1 709 . 1 1 56 56 GLU HB3 H 1 1.919 0.020 . 2 . . . . 56 GLU HB3 . 16622 1 710 . 1 1 56 56 GLU HG3 H 1 2.326 0.020 . 2 . . . . 56 GLU HG3 . 16622 1 711 . 1 1 56 56 GLU C C 13 175.358 0.400 . 1 . . . . 56 GLU C . 16622 1 712 . 1 1 56 56 GLU CA C 13 54.886 0.400 . 1 . . . . 56 GLU CA . 16622 1 713 . 1 1 56 56 GLU CB C 13 29.783 0.400 . 1 . . . . 56 GLU CB . 16622 1 714 . 1 1 56 56 GLU CG C 13 32.896 0.400 . 1 . . . . 56 GLU CG . 16622 1 715 . 1 1 56 56 GLU N N 15 120.183 0.400 . 1 . . . . 56 GLU N . 16622 1 716 . 1 1 57 57 ARG H H 1 8.775 0.020 . 1 . . . . 57 ARG H . 16622 1 717 . 1 1 57 57 ARG HA H 1 4.598 0.020 . 1 . . . . 57 ARG HA . 16622 1 718 . 1 1 57 57 ARG HB2 H 1 1.794 0.020 . 2 . . . . 57 ARG HB2 . 16622 1 719 . 1 1 57 57 ARG HB3 H 1 1.794 0.020 . 2 . . . . 57 ARG HB3 . 16622 1 720 . 1 1 57 57 ARG HG2 H 1 1.621 0.020 . 2 . . . . 57 ARG HG2 . 16622 1 721 . 1 1 57 57 ARG HG3 H 1 1.621 0.020 . 2 . . . . 57 ARG HG3 . 16622 1 722 . 1 1 57 57 ARG C C 13 174.361 0.400 . 1 . . . . 57 ARG C . 16622 1 723 . 1 1 57 57 ARG CA C 13 55.164 0.400 . 1 . . . . 57 ARG CA . 16622 1 724 . 1 1 57 57 ARG CB C 13 32.884 0.400 . 1 . . . . 57 ARG CB . 16622 1 725 . 1 1 57 57 ARG CD C 13 43.578 0.400 . 1 . . . . 57 ARG CD . 16622 1 726 . 1 1 57 57 ARG CG C 13 27.069 0.400 . 1 . . . . 57 ARG CG . 16622 1 727 . 1 1 57 57 ARG N N 15 123.527 0.400 . 1 . . . . 57 ARG N . 16622 1 728 . 1 1 58 58 GLN H H 1 8.585 0.020 . 1 . . . . 58 GLN H . 16622 1 729 . 1 1 58 58 GLN HA H 1 5.561 0.020 . 1 . . . . 58 GLN HA . 16622 1 730 . 1 1 58 58 GLN HB2 H 1 1.899 0.020 . 2 . . . . 58 GLN HB2 . 16622 1 731 . 1 1 58 58 GLN HB3 H 1 1.899 0.020 . 2 . . . . 58 GLN HB3 . 16622 1 732 . 1 1 58 58 GLN HE21 H 1 7.368 0.020 . 2 . . . . 58 GLN HE21 . 16622 1 733 . 1 1 58 58 GLN HE22 H 1 6.738 0.020 . 2 . . . . 58 GLN HE22 . 16622 1 734 . 1 1 58 58 GLN HG2 H 1 2.325 0.020 . 2 . . . . 58 GLN HG2 . 16622 1 735 . 1 1 58 58 GLN HG3 H 1 2.194 0.020 . 2 . . . . 58 GLN HG3 . 16622 1 736 . 1 1 58 58 GLN C C 13 175.661 0.400 . 1 . . . . 58 GLN C . 16622 1 737 . 1 1 58 58 GLN CA C 13 53.394 0.400 . 1 . . . . 58 GLN CA . 16622 1 738 . 1 1 58 58 GLN CB C 13 31.274 0.400 . 1 . . . . 58 GLN CB . 16622 1 739 . 1 1 58 58 GLN CG C 13 33.419 0.400 . 1 . . . . 58 GLN CG . 16622 1 740 . 1 1 58 58 GLN N N 15 119.760 0.400 . 1 . . . . 58 GLN N . 16622 1 741 . 1 1 58 58 GLN NE2 N 15 110.498 0.400 . 1 . . . . 58 GLN NE2 . 16622 1 742 . 1 1 59 59 GLY H H 1 8.631 0.020 . 1 . . . . 59 GLY H . 16622 1 743 . 1 1 59 59 GLY HA2 H 1 3.947 0.020 . 2 . . . . 59 GLY HA2 . 16622 1 744 . 1 1 59 59 GLY HA3 H 1 3.947 0.020 . 2 . . . . 59 GLY HA3 . 16622 1 745 . 1 1 59 59 GLY C C 13 170.396 0.400 . 1 . . . . 59 GLY C . 16622 1 746 . 1 1 59 59 GLY CA C 13 45.583 0.400 . 1 . . . . 59 GLY CA . 16622 1 747 . 1 1 59 59 GLY N N 15 107.190 0.400 . 1 . . . . 59 GLY N . 16622 1 748 . 1 1 60 60 PHE H H 1 9.194 0.020 . 1 . . . . 60 PHE H . 16622 1 749 . 1 1 60 60 PHE HA H 1 5.666 0.020 . 1 . . . . 60 PHE HA . 16622 1 750 . 1 1 60 60 PHE HB2 H 1 3.181 0.020 . 2 . . . . 60 PHE HB2 . 16622 1 751 . 1 1 60 60 PHE HB3 H 1 2.616 0.020 . 2 . . . . 60 PHE HB3 . 16622 1 752 . 1 1 60 60 PHE HD1 H 1 7.153 0.020 . 1 . . . . 60 PHE HD1 . 16622 1 753 . 1 1 60 60 PHE HD2 H 1 7.153 0.020 . 1 . . . . 60 PHE HD2 . 16622 1 754 . 1 1 60 60 PHE HE1 H 1 7.431 0.020 . 1 . . . . 60 PHE HE1 . 16622 1 755 . 1 1 60 60 PHE HE2 H 1 7.431 0.020 . 1 . . . . 60 PHE HE2 . 16622 1 756 . 1 1 60 60 PHE HZ H 1 7.372 0.020 . 1 . . . . 60 PHE HZ . 16622 1 757 . 1 1 60 60 PHE C C 13 175.574 0.400 . 1 . . . . 60 PHE C . 16622 1 758 . 1 1 60 60 PHE CA C 13 58.544 0.400 . 1 . . . . 60 PHE CA . 16622 1 759 . 1 1 60 60 PHE CB C 13 42.423 0.400 . 1 . . . . 60 PHE CB . 16622 1 760 . 1 1 60 60 PHE CD1 C 13 131.528 0.400 . 1 . . . . 60 PHE CD1 . 16622 1 761 . 1 1 60 60 PHE CD2 C 13 131.528 0.400 . 1 . . . . 60 PHE CD2 . 16622 1 762 . 1 1 60 60 PHE CE1 C 13 131.562 0.400 . 1 . . . . 60 PHE CE1 . 16622 1 763 . 1 1 60 60 PHE CE2 C 13 131.562 0.400 . 1 . . . . 60 PHE CE2 . 16622 1 764 . 1 1 60 60 PHE CZ C 13 129.714 0.400 . 1 . . . . 60 PHE CZ . 16622 1 765 . 1 1 60 60 PHE N N 15 119.093 0.400 . 1 . . . . 60 PHE N . 16622 1 766 . 1 1 61 61 VAL H H 1 9.095 0.020 . 1 . . . . 61 VAL H . 16622 1 767 . 1 1 61 61 VAL HA H 1 4.840 0.020 . 1 . . . . 61 VAL HA . 16622 1 768 . 1 1 61 61 VAL HB H 1 1.789 0.020 . 1 . . . . 61 VAL HB . 16622 1 769 . 1 1 61 61 VAL HG11 H 1 1.098 0.020 . 2 . . . . 61 VAL HG1 . 16622 1 770 . 1 1 61 61 VAL HG12 H 1 1.098 0.020 . 2 . . . . 61 VAL HG1 . 16622 1 771 . 1 1 61 61 VAL HG13 H 1 1.098 0.020 . 2 . . . . 61 VAL HG1 . 16622 1 772 . 1 1 61 61 VAL HG21 H 1 0.683 0.020 . 2 . . . . 61 VAL HG2 . 16622 1 773 . 1 1 61 61 VAL HG22 H 1 0.683 0.020 . 2 . . . . 61 VAL HG2 . 16622 1 774 . 1 1 61 61 VAL HG23 H 1 0.683 0.020 . 2 . . . . 61 VAL HG2 . 16622 1 775 . 1 1 61 61 VAL CA C 13 57.876 0.400 . 1 . . . . 61 VAL CA . 16622 1 776 . 1 1 61 61 VAL CB C 13 33.521 0.400 . 1 . . . . 61 VAL CB . 16622 1 777 . 1 1 61 61 VAL CG1 C 13 22.124 0.400 . 1 . . . . 61 VAL CG1 . 16622 1 778 . 1 1 61 61 VAL CG2 C 13 17.355 0.400 . 1 . . . . 61 VAL CG2 . 16622 1 779 . 1 1 61 61 VAL N N 15 111.129 0.400 . 1 . . . . 61 VAL N . 16622 1 780 . 1 1 62 62 PRO HA H 1 3.577 0.020 . 1 . . . . 62 PRO HA . 16622 1 781 . 1 1 62 62 PRO HB2 H 1 1.291 0.020 . 2 . . . . 62 PRO HB2 . 16622 1 782 . 1 1 62 62 PRO HB3 H 1 0.837 0.020 . 2 . . . . 62 PRO HB3 . 16622 1 783 . 1 1 62 62 PRO HD2 H 1 2.503 0.020 . 2 . . . . 62 PRO HD2 . 16622 1 784 . 1 1 62 62 PRO HD3 H 1 2.208 0.020 . 2 . . . . 62 PRO HD3 . 16622 1 785 . 1 1 62 62 PRO HG2 H 1 0.650 0.020 . 2 . . . . 62 PRO HG2 . 16622 1 786 . 1 1 62 62 PRO HG3 H 1 0.650 0.020 . 2 . . . . 62 PRO HG3 . 16622 1 787 . 1 1 62 62 PRO C C 13 177.871 0.400 . 1 . . . . 62 PRO C . 16622 1 788 . 1 1 62 62 PRO CA C 13 61.852 0.400 . 1 . . . . 62 PRO CA . 16622 1 789 . 1 1 62 62 PRO CB C 13 29.949 0.400 . 1 . . . . 62 PRO CB . 16622 1 790 . 1 1 62 62 PRO CD C 13 49.872 0.400 . 1 . . . . 62 PRO CD . 16622 1 791 . 1 1 62 62 PRO CG C 13 27.774 0.400 . 1 . . . . 62 PRO CG . 16622 1 792 . 1 1 63 63 ALA H H 1 7.460 0.020 . 1 . . . . 63 ALA H . 16622 1 793 . 1 1 63 63 ALA HA H 1 2.658 0.020 . 1 . . . . 63 ALA HA . 16622 1 794 . 1 1 63 63 ALA HB1 H 1 -0.071 0.020 . 1 . . . . 63 ALA HB . 16622 1 795 . 1 1 63 63 ALA HB2 H 1 -0.071 0.020 . 1 . . . . 63 ALA HB . 16622 1 796 . 1 1 63 63 ALA HB3 H 1 -0.071 0.020 . 1 . . . . 63 ALA HB . 16622 1 797 . 1 1 63 63 ALA C C 13 178.478 0.400 . 1 . . . . 63 ALA C . 16622 1 798 . 1 1 63 63 ALA CA C 13 54.472 0.400 . 1 . . . . 63 ALA CA . 16622 1 799 . 1 1 63 63 ALA CB C 13 15.666 0.400 . 1 . . . . 63 ALA CB . 16622 1 800 . 1 1 63 63 ALA N N 15 129.126 0.400 . 1 . . . . 63 ALA N . 16622 1 801 . 1 1 64 64 ALA H H 1 7.852 0.020 . 1 . . . . 64 ALA H . 16622 1 802 . 1 1 64 64 ALA HA H 1 4.006 0.020 . 1 . . . . 64 ALA HA . 16622 1 803 . 1 1 64 64 ALA HB1 H 1 1.187 0.020 . 1 . . . . 64 ALA HB . 16622 1 804 . 1 1 64 64 ALA HB2 H 1 1.187 0.020 . 1 . . . . 64 ALA HB . 16622 1 805 . 1 1 64 64 ALA HB3 H 1 1.187 0.020 . 1 . . . . 64 ALA HB . 16622 1 806 . 1 1 64 64 ALA C C 13 178.196 0.400 . 1 . . . . 64 ALA C . 16622 1 807 . 1 1 64 64 ALA CA C 13 52.612 0.400 . 1 . . . . 64 ALA CA . 16622 1 808 . 1 1 64 64 ALA CB C 13 17.681 0.400 . 1 . . . . 64 ALA CB . 16622 1 809 . 1 1 64 64 ALA N N 15 113.413 0.400 . 1 . . . . 64 ALA N . 16622 1 810 . 1 1 65 65 TYR H H 1 7.711 0.020 . 1 . . . . 65 TYR H . 16622 1 811 . 1 1 65 65 TYR HA H 1 4.732 0.020 . 1 . . . . 65 TYR HA . 16622 1 812 . 1 1 65 65 TYR HB2 H 1 3.381 0.020 . 2 . . . . 65 TYR HB2 . 16622 1 813 . 1 1 65 65 TYR HB3 H 1 2.990 0.020 . 2 . . . . 65 TYR HB3 . 16622 1 814 . 1 1 65 65 TYR HD1 H 1 6.751 0.020 . 1 . . . . 65 TYR HD1 . 16622 1 815 . 1 1 65 65 TYR HD2 H 1 6.751 0.020 . 1 . . . . 65 TYR HD2 . 16622 1 816 . 1 1 65 65 TYR HE1 H 1 6.873 0.020 . 1 . . . . 65 TYR HE1 . 16622 1 817 . 1 1 65 65 TYR HE2 H 1 6.873 0.020 . 1 . . . . 65 TYR HE2 . 16622 1 818 . 1 1 65 65 TYR C C 13 174.491 0.400 . 1 . . . . 65 TYR C . 16622 1 819 . 1 1 65 65 TYR CA C 13 56.328 0.400 . 1 . . . . 65 TYR CA . 16622 1 820 . 1 1 65 65 TYR CB C 13 37.765 0.400 . 1 . . . . 65 TYR CB . 16622 1 821 . 1 1 65 65 TYR CD1 C 13 130.815 0.400 . 1 . . . . 65 TYR CD1 . 16622 1 822 . 1 1 65 65 TYR CD2 C 13 130.815 0.400 . 1 . . . . 65 TYR CD2 . 16622 1 823 . 1 1 65 65 TYR CE1 C 13 118.094 0.400 . 1 . . . . 65 TYR CE1 . 16622 1 824 . 1 1 65 65 TYR CE2 C 13 118.059 0.400 . 1 . . . . 65 TYR CE2 . 16622 1 825 . 1 1 65 65 TYR N N 15 116.049 0.400 . 1 . . . . 65 TYR N . 16622 1 826 . 1 1 66 66 VAL H H 1 7.419 0.020 . 1 . . . . 66 VAL H . 16622 1 827 . 1 1 66 66 VAL HA H 1 5.552 0.020 . 1 . . . . 66 VAL HA . 16622 1 828 . 1 1 66 66 VAL HB H 1 1.879 0.020 . 1 . . . . 66 VAL HB . 16622 1 829 . 1 1 66 66 VAL HG11 H 1 0.738 0.020 . 2 . . . . 66 VAL HG1 . 16622 1 830 . 1 1 66 66 VAL HG12 H 1 0.738 0.020 . 2 . . . . 66 VAL HG1 . 16622 1 831 . 1 1 66 66 VAL HG13 H 1 0.738 0.020 . 2 . . . . 66 VAL HG1 . 16622 1 832 . 1 1 66 66 VAL HG21 H 1 0.738 0.020 . 2 . . . . 66 VAL HG2 . 16622 1 833 . 1 1 66 66 VAL HG22 H 1 0.738 0.020 . 2 . . . . 66 VAL HG2 . 16622 1 834 . 1 1 66 66 VAL HG23 H 1 0.738 0.020 . 2 . . . . 66 VAL HG2 . 16622 1 835 . 1 1 66 66 VAL C C 13 173.603 0.400 . 1 . . . . 66 VAL C . 16622 1 836 . 1 1 66 66 VAL CA C 13 58.119 0.400 . 1 . . . . 66 VAL CA . 16622 1 837 . 1 1 66 66 VAL CB C 13 35.809 0.400 . 1 . . . . 66 VAL CB . 16622 1 838 . 1 1 66 66 VAL CG1 C 13 22.412 0.400 . 1 . . . . 66 VAL CG1 . 16622 1 839 . 1 1 66 66 VAL CG2 C 13 19.052 0.400 . 1 . . . . 66 VAL CG2 . 16622 1 840 . 1 1 66 66 VAL N N 15 110.988 0.400 . 1 . . . . 66 VAL N . 16622 1 841 . 1 1 67 67 LYS H H 1 8.631 0.020 . 1 . . . . 67 LYS H . 16622 1 842 . 1 1 67 67 LYS HA H 1 4.832 0.020 . 1 . . . . 67 LYS HA . 16622 1 843 . 1 1 67 67 LYS HB2 H 1 1.732 0.020 . 2 . . . . 67 LYS HB2 . 16622 1 844 . 1 1 67 67 LYS HB3 H 1 1.732 0.020 . 2 . . . . 67 LYS HB3 . 16622 1 845 . 1 1 67 67 LYS HE2 H 1 2.951 0.020 . 2 . . . . 67 LYS HE2 . 16622 1 846 . 1 1 67 67 LYS HE3 H 1 2.951 0.020 . 2 . . . . 67 LYS HE3 . 16622 1 847 . 1 1 67 67 LYS HG2 H 1 1.429 0.020 . 2 . . . . 67 LYS HG2 . 16622 1 848 . 1 1 67 67 LYS HG3 H 1 1.373 0.020 . 2 . . . . 67 LYS HG3 . 16622 1 849 . 1 1 67 67 LYS C C 13 176.116 0.400 . 1 . . . . 67 LYS C . 16622 1 850 . 1 1 67 67 LYS CA C 13 54.035 0.400 . 1 . . . . 67 LYS CA . 16622 1 851 . 1 1 67 67 LYS CB C 13 36.779 0.400 . 1 . . . . 67 LYS CB . 16622 1 852 . 1 1 67 67 LYS CD C 13 29.397 0.400 . 1 . . . . 67 LYS CD . 16622 1 853 . 1 1 67 67 LYS CE C 13 42.167 0.400 . 1 . . . . 67 LYS CE . 16622 1 854 . 1 1 67 67 LYS CG C 13 24.035 0.400 . 1 . . . . 67 LYS CG . 16622 1 855 . 1 1 67 67 LYS N N 15 118.588 0.400 . 1 . . . . 67 LYS N . 16622 1 856 . 1 1 68 68 LYS H H 1 9.242 0.020 . 1 . . . . 68 LYS H . 16622 1 857 . 1 1 68 68 LYS HA H 1 4.503 0.020 . 1 . . . . 68 LYS HA . 16622 1 858 . 1 1 68 68 LYS HB2 H 1 1.825 0.020 . 2 . . . . 68 LYS HB2 . 16622 1 859 . 1 1 68 68 LYS HB3 H 1 1.734 0.020 . 2 . . . . 68 LYS HB3 . 16622 1 860 . 1 1 68 68 LYS HD2 H 1 1.665 0.020 . 2 . . . . 68 LYS HD2 . 16622 1 861 . 1 1 68 68 LYS HD3 H 1 1.665 0.020 . 2 . . . . 68 LYS HD3 . 16622 1 862 . 1 1 68 68 LYS HE2 H 1 2.974 0.020 . 2 . . . . 68 LYS HE2 . 16622 1 863 . 1 1 68 68 LYS HE3 H 1 2.974 0.020 . 2 . . . . 68 LYS HE3 . 16622 1 864 . 1 1 68 68 LYS HG2 H 1 1.363 0.020 . 2 . . . . 68 LYS HG2 . 16622 1 865 . 1 1 68 68 LYS HG3 H 1 1.363 0.020 . 2 . . . . 68 LYS HG3 . 16622 1 866 . 1 1 68 68 LYS C C 13 176.723 0.400 . 1 . . . . 68 LYS C . 16622 1 867 . 1 1 68 68 LYS CA C 13 58.356 0.400 . 1 . . . . 68 LYS CA . 16622 1 868 . 1 1 68 68 LYS CB C 13 32.893 0.400 . 1 . . . . 68 LYS CB . 16622 1 869 . 1 1 68 68 LYS CD C 13 29.397 0.400 . 1 . . . . 68 LYS CD . 16622 1 870 . 1 1 68 68 LYS CE C 13 41.815 0.400 . 1 . . . . 68 LYS CE . 16622 1 871 . 1 1 68 68 LYS CG C 13 25.870 0.400 . 1 . . . . 68 LYS CG . 16622 1 872 . 1 1 68 68 LYS N N 15 125.771 0.400 . 1 . . . . 68 LYS N . 16622 1 873 . 1 1 69 69 LEU H H 1 8.521 0.020 . 1 . . . . 69 LEU H . 16622 1 874 . 1 1 69 69 LEU HA H 1 4.396 0.020 . 1 . . . . 69 LEU HA . 16622 1 875 . 1 1 69 69 LEU HB2 H 1 1.557 0.020 . 2 . . . . 69 LEU HB2 . 16622 1 876 . 1 1 69 69 LEU HB3 H 1 1.557 0.020 . 2 . . . . 69 LEU HB3 . 16622 1 877 . 1 1 69 69 LEU HD11 H 1 0.871 0.020 . 2 . . . . 69 LEU HD1 . 16622 1 878 . 1 1 69 69 LEU HD12 H 1 0.871 0.020 . 2 . . . . 69 LEU HD1 . 16622 1 879 . 1 1 69 69 LEU HD13 H 1 0.871 0.020 . 2 . . . . 69 LEU HD1 . 16622 1 880 . 1 1 69 69 LEU HD21 H 1 0.871 0.020 . 2 . . . . 69 LEU HD2 . 16622 1 881 . 1 1 69 69 LEU HD22 H 1 0.871 0.020 . 2 . . . . 69 LEU HD2 . 16622 1 882 . 1 1 69 69 LEU HD23 H 1 0.871 0.020 . 2 . . . . 69 LEU HD2 . 16622 1 883 . 1 1 69 69 LEU HG H 1 1.644 0.020 . 1 . . . . 69 LEU HG . 16622 1 884 . 1 1 69 69 LEU C C 13 176.333 0.400 . 1 . . . . 69 LEU C . 16622 1 885 . 1 1 69 69 LEU CA C 13 54.873 0.400 . 1 . . . . 69 LEU CA . 16622 1 886 . 1 1 69 69 LEU CB C 13 42.403 0.400 . 1 . . . . 69 LEU CB . 16622 1 887 . 1 1 69 69 LEU CD1 C 13 24.621 0.400 . 1 . . . . 69 LEU CD1 . 16622 1 888 . 1 1 69 69 LEU CD2 C 13 22.836 0.400 . 1 . . . . 69 LEU CD2 . 16622 1 889 . 1 1 69 69 LEU CG C 13 26.233 0.400 . 1 . . . . 69 LEU CG . 16622 1 890 . 1 1 69 69 LEU N N 15 125.218 0.400 . 1 . . . . 69 LEU N . 16622 1 891 . 1 1 70 70 ASP H H 1 8.016 0.020 . 1 . . . . 70 ASP H . 16622 1 892 . 1 1 70 70 ASP HA H 1 4.526 0.020 . 1 . . . . 70 ASP HA . 16622 1 893 . 1 1 70 70 ASP HB2 H 1 2.936 0.020 . 2 . . . . 70 ASP HB2 . 16622 1 894 . 1 1 70 70 ASP HB3 H 1 2.936 0.020 . 2 . . . . 70 ASP HB3 . 16622 1 895 . 1 1 70 70 ASP CA C 13 53.457 0.400 . 1 . . . . 70 ASP CA . 16622 1 896 . 1 1 70 70 ASP CB C 13 39.049 0.400 . 1 . . . . 70 ASP CB . 16622 1 897 . 1 1 70 70 ASP N N 15 122.739 0.400 . 1 . . . . 70 ASP N . 16622 1 stop_ save_