data_5217 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5217 _Entry.Title ; Solution Structure and DNA Binding Properties of the C-Terminal Domain of UvrC from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-23 _Entry.Accession_date 2001-11-26 _Entry.Last_release_date 2003-01-14 _Entry.Original_release_date 2003-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shanteri Singh . . . 5217 2 Gert Folkers . E . 5217 3 Alexandre Bonvin . 'M. J. J.' . 5217 4 Rainer Wechselberger . . . 5217 5 Alidin Niztayev . . . 5217 6 Rolf Boelens . . . 5217 7 Robert Kaptein . . . 5217 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5217 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 5217 '15N chemical shifts' 67 5217 '1H chemical shifts' 447 5217 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-01-14 2001-11-23 original author . 5217 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5217 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22313337 _Citation.DOI . _Citation.PubMed_ID 12426397 _Citation.Full_citation . _Citation.Title ; Solution Structure and DNA-binding Properties of the C-Terminal Domain of UvrC from E. coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 22 _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 6257 _Citation.Page_last 6266 _Citation.Year 2002 _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 Shanteri Singh . . . 5217 1 2 Gert Folkers . E. . 5217 1 3 Alexandre Bonvin . M. . 5217 1 4 Rolf Boelens . . . 5217 1 5 Rainer Wechselberger . . . 5217 1 6 Alidin Niztayev . . . 5217 1 7 Robert Kaptein . . . 5217 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA binding domain' 5217 1 'Helix-hairpin-helix motif' 5217 1 'NER Protein' 5217 1 'UvrC CTD' 5217 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_UvrC_CTD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_UvrC_CTD _Assembly.Entry_ID 5217 _Assembly.ID 1 _Assembly.Name 'UvrC C-terminal domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5217 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'UvrC CTD' 1 $UvrC . . . native . . . . . 5217 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'UvrC CTD' abbreviation 5217 1 'UvrC C-terminal domain' system 5217 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Binds to bubble DNA with minimum 6 unpaired bases in the middle' 5217 1 'Non-Sequence Specific DNA binding' 5217 1 'Participates in the 5- incision of the DNA in Nuclear Excision Repair' 5217 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UvrC _Entity.Sf_category entity _Entity.Sf_framecode UvrC _Entity.Entry_ID 5217 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UV Repair protein C' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MNTSSLETIEGVGPKRRQML LKYMGGLQGLRNASVEEIAK VPGISQGLAEKIFWSLKH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8562.82 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; HhH domain, Binds to bubble type DNA with minimum 6 unpaired bubble Structurally resembles HhH domains of RuvA protein and DNA Ligase protein. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1KFT . "Solution Structure Of The C-Terminal Domain Of Uvrc From E- Coli" . . . . . 100.00 78 100.00 100.00 2.91e-47 . . . . 5217 1 2 no GB AHR43889 . "excinuclease ABC subunit C [Salmonella enterica subsp. enterica serovar Enteritidis str. SA20095440]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 3 no GB AHS24459 . "excinuclease ABC subunit C [Salmonella enterica subsp. enterica serovar Enteritidis str. EC20120677]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 4 no GB AHS50436 . "excinuclease ABC subunit C [Salmonella enterica subsp. enterica serovar Enteritidis str. EC20121004]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 5 no GB AHS52317 . "excinuclease ABC subunit C [Salmonella enterica subsp. enterica serovar Enteritidis str. EC20121541]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 6 no GB EFZ51080 . "uvrABC system C domain protein [Shigella sonnei 53G]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 7 no REF WP_001345512 . "MULTISPECIES: excinuclease ABC subunit C [Enterobacteriaceae]" . . . . . 51.28 40 100.00 100.00 9.44e-19 . . . . 5217 1 8 no REF WP_023252848 . "excinuclease ABC subunit C [Salmonella enterica]" . . . . . 64.10 50 98.00 100.00 4.92e-26 . . . . 5217 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Exi-nuclease abbreviation 5217 1 UvrC variant 5217 1 'UV Repair protein C' common 5217 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 . 5217 1 2 . GLY . 5217 1 3 . SER . 5217 1 4 . SER . 5217 1 5 . HIS . 5217 1 6 . HIS . 5217 1 7 . HIS . 5217 1 8 . HIS . 5217 1 9 . HIS . 5217 1 10 . HIS . 5217 1 11 . SER . 5217 1 12 . SER . 5217 1 13 . GLY . 5217 1 14 . LEU . 5217 1 15 . VAL . 5217 1 16 . PRO . 5217 1 17 . ARG . 5217 1 18 . GLY . 5217 1 19 . SER . 5217 1 20 . HIS . 5217 1 21 . MET . 5217 1 22 . ASN . 5217 1 23 . THR . 5217 1 24 . SER . 5217 1 25 . SER . 5217 1 26 . LEU . 5217 1 27 . GLU . 5217 1 28 . THR . 5217 1 29 . ILE . 5217 1 30 . GLU . 5217 1 31 . GLY . 5217 1 32 . VAL . 5217 1 33 . GLY . 5217 1 34 . PRO . 5217 1 35 . LYS . 5217 1 36 . ARG . 5217 1 37 . ARG . 5217 1 38 . GLN . 5217 1 39 . MET . 5217 1 40 . LEU . 5217 1 41 . LEU . 5217 1 42 . LYS . 5217 1 43 . TYR . 5217 1 44 . MET . 5217 1 45 . GLY . 5217 1 46 . GLY . 5217 1 47 . LEU . 5217 1 48 . GLN . 5217 1 49 . GLY . 5217 1 50 . LEU . 5217 1 51 . ARG . 5217 1 52 . ASN . 5217 1 53 . ALA . 5217 1 54 . SER . 5217 1 55 . VAL . 5217 1 56 . GLU . 5217 1 57 . GLU . 5217 1 58 . ILE . 5217 1 59 . ALA . 5217 1 60 . LYS . 5217 1 61 . VAL . 5217 1 62 . PRO . 5217 1 63 . GLY . 5217 1 64 . ILE . 5217 1 65 . SER . 5217 1 66 . GLN . 5217 1 67 . GLY . 5217 1 68 . LEU . 5217 1 69 . ALA . 5217 1 70 . GLU . 5217 1 71 . LYS . 5217 1 72 . ILE . 5217 1 73 . PHE . 5217 1 74 . TRP . 5217 1 75 . SER . 5217 1 76 . LEU . 5217 1 77 . LYS . 5217 1 78 . HIS . 5217 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 5217 1 . GLY 2 2 5217 1 . SER 3 3 5217 1 . SER 4 4 5217 1 . HIS 5 5 5217 1 . HIS 6 6 5217 1 . HIS 7 7 5217 1 . HIS 8 8 5217 1 . HIS 9 9 5217 1 . HIS 10 10 5217 1 . SER 11 11 5217 1 . SER 12 12 5217 1 . GLY 13 13 5217 1 . LEU 14 14 5217 1 . VAL 15 15 5217 1 . PRO 16 16 5217 1 . ARG 17 17 5217 1 . GLY 18 18 5217 1 . SER 19 19 5217 1 . HIS 20 20 5217 1 . MET 21 21 5217 1 . ASN 22 22 5217 1 . THR 23 23 5217 1 . SER 24 24 5217 1 . SER 25 25 5217 1 . LEU 26 26 5217 1 . GLU 27 27 5217 1 . THR 28 28 5217 1 . ILE 29 29 5217 1 . GLU 30 30 5217 1 . GLY 31 31 5217 1 . VAL 32 32 5217 1 . GLY 33 33 5217 1 . PRO 34 34 5217 1 . LYS 35 35 5217 1 . ARG 36 36 5217 1 . ARG 37 37 5217 1 . GLN 38 38 5217 1 . MET 39 39 5217 1 . LEU 40 40 5217 1 . LEU 41 41 5217 1 . LYS 42 42 5217 1 . TYR 43 43 5217 1 . MET 44 44 5217 1 . GLY 45 45 5217 1 . GLY 46 46 5217 1 . LEU 47 47 5217 1 . GLN 48 48 5217 1 . GLY 49 49 5217 1 . LEU 50 50 5217 1 . ARG 51 51 5217 1 . ASN 52 52 5217 1 . ALA 53 53 5217 1 . SER 54 54 5217 1 . VAL 55 55 5217 1 . GLU 56 56 5217 1 . GLU 57 57 5217 1 . ILE 58 58 5217 1 . ALA 59 59 5217 1 . LYS 60 60 5217 1 . VAL 61 61 5217 1 . PRO 62 62 5217 1 . GLY 63 63 5217 1 . ILE 64 64 5217 1 . SER 65 65 5217 1 . GLN 66 66 5217 1 . GLY 67 67 5217 1 . LEU 68 68 5217 1 . ALA 69 69 5217 1 . GLU 70 70 5217 1 . LYS 71 71 5217 1 . ILE 72 72 5217 1 . PHE 73 73 5217 1 . TRP 74 74 5217 1 . SER 75 75 5217 1 . LEU 76 76 5217 1 . LYS 77 77 5217 1 . HIS 78 78 5217 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 5217 _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 $UvrC . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Eubacteria . Escherichia coli K-12 . . . . . . . . . . . . . DE3 . UvrC . 'Nuclear Excision Repair protein C.' . . 5217 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 5217 _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 $UvrC . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5217 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5217 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'A complete protease inhibitor was added to the sample.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'UV Repair protein C' [U-15N] . . 1 $UvrC . . 1.0 . . mM . . . . 5217 1 2 NaCl . . . . . . . 300 . . mM . . . . 5217 1 3 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5217 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5217 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'A complete protease inhibitor was added to the sample.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'UV Repair protein C' '[U-15N; U-13C]' . . 1 $UvrC . . 1.0 . . mM . . . . 5217 2 2 NaCl . . . . . . . 300 . . mM . . . . 5217 2 3 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5217 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5217 _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' 0.3 0.05 M 5217 1 pH 6.8 0.2 na 5217 1 temperature 300 1.0 K 5217 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5217 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio, F., Grzesiek, S., Vuister, G., Zhu, G., Pfeifer, J., and Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5217 1 stop_ save_ save_NmrView _Software.Sf_category software _Software.Sf_framecode NmrView _Software.Entry_ID 5217 _Software.ID 2 _Software.Name NMRView _Software.Version 4.1.3 _Software.Details 'Bruce A. Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data analysis' 5217 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5217 _Software.ID 3 _Software.Name ARIA _Software.Version 1.0 _Software.Details 'S.,Jens Linge, Michael Nilges' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'ambiguous NOE assignment' 5217 3 'structure calculation' 5217 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5217 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details ; A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano,P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang,J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5217 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5217 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5217 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5217 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5217 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 5217 1 2 NMR_spectrometer_2 Bruker AMX . 600 . . . 5217 1 3 NMR_spectrometer_3 Varian INOVA . 750 . . . 5217 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 5217 _Experiment_list.ID 1 _Experiment_list.Details ; 100ms mixing time for NOESY and temperature for TOCSY experiments were calibrated to compensate for the heating effects. ; 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 HNCA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 2 HNCO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 3 HN(CO)CA . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 4 CBCANH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 5 '1H-15N TOCSY HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 6 '1H-15N NOESY HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 7 '1H-13C-H(C)CH TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 8 '1H-13C-(H)CCH TOCSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 9 '1H-15N NOESY HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 10 2D-NOESY . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5217 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5217 _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 0.0 . indirect 0.251449530 . . . . . . . . . 5217 1 H 1 H2O protons . . . . ppm 4.75 internal direct 1.000000000 internal . parallel . . . . . . 5217 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5217 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_Shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shift_1 _Assigned_chem_shift_list.Entry_ID 5217 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The unassigned signals may correspond to the residues from His-tag region. ; _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 $sample_1 . 5217 1 . . 2 $sample_2 . 5217 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 12 12 SER N N 15 110.537 0.5 . 1 . . . . . . . . 5217 1 2 . 1 1 12 12 SER CA C 13 58.600 0.5 . 1 . . . . . . . . 5217 1 3 . 1 1 12 12 SER CB C 13 63.800 0.5 . 1 . . . . . . . . 5217 1 4 . 1 1 13 13 GLY N N 15 110.539 0.5 . 1 . . . . . . . . 5217 1 5 . 1 1 13 13 GLY H H 1 8.368 0.04 . 1 . . . . . . . . 5217 1 6 . 1 1 13 13 GLY CA C 13 45.352 0.5 . 1 . . . . . . . . 5217 1 7 . 1 1 13 13 GLY HA3 H 1 3.936 0.04 . 2 . . . . . . . . 5217 1 8 . 1 1 14 14 LEU N N 15 121.527 0.5 . 1 . . . . . . . . 5217 1 9 . 1 1 14 14 LEU H H 1 8.018 0.04 . 1 . . . . . . . . 5217 1 10 . 1 1 14 14 LEU CA C 13 55.133 0.5 . 1 . . . . . . . . 5217 1 11 . 1 1 14 14 LEU HA H 1 4.327 0.04 . 1 . . . . . . . . 5217 1 12 . 1 1 14 14 LEU CB C 13 42.324 0.5 . 1 . . . . . . . . 5217 1 13 . 1 1 14 14 LEU CG C 13 24.614 0.5 . 1 . . . . . . . . 5217 1 14 . 1 1 14 14 LEU HG H 1 1.527 0.04 . 1 . . . . . . . . 5217 1 15 . 1 1 14 14 LEU CD1 C 13 23.372 0.5 . 1 . . . . . . . . 5217 1 16 . 1 1 14 14 LEU HD11 H 1 0.830 0.04 . 2 . . . . . . . . 5217 1 17 . 1 1 14 14 LEU HD12 H 1 0.830 0.04 . 2 . . . . . . . . 5217 1 18 . 1 1 14 14 LEU HD13 H 1 0.830 0.04 . 2 . . . . . . . . 5217 1 19 . 1 1 14 14 LEU HD21 H 1 0.775 0.04 . 2 . . . . . . . . 5217 1 20 . 1 1 14 14 LEU HD22 H 1 0.775 0.04 . 2 . . . . . . . . 5217 1 21 . 1 1 14 14 LEU HD23 H 1 0.775 0.04 . 2 . . . . . . . . 5217 1 22 . 1 1 14 14 LEU C C 13 173.844 0.5 . 1 . . . . . . . . 5217 1 23 . 1 1 15 15 VAL N N 15 122.506 0.5 . 1 . . . . . . . . 5217 1 24 . 1 1 15 15 VAL H H 1 8.045 0.04 . 1 . . . . . . . . 5217 1 25 . 1 1 15 15 VAL CA C 13 59.681 0.5 . 1 . . . . . . . . 5217 1 26 . 1 1 15 15 VAL HA H 1 4.344 0.04 . 1 . . . . . . . . 5217 1 27 . 1 1 15 15 VAL CB C 13 32.645 0.5 . 1 . . . . . . . . 5217 1 28 . 1 1 15 15 VAL HB H 1 2.028 0.04 . 1 . . . . . . . . 5217 1 29 . 1 1 15 15 VAL CG2 C 13 20.300 0.5 . 1 . . . . . . . . 5217 1 30 . 1 1 15 15 VAL HG21 H 1 0.889 0.04 . 2 . . . . . . . . 5217 1 31 . 1 1 15 15 VAL HG22 H 1 0.889 0.04 . 2 . . . . . . . . 5217 1 32 . 1 1 15 15 VAL HG23 H 1 0.889 0.04 . 2 . . . . . . . . 5217 1 33 . 1 1 15 15 VAL C C 13 177.077 0.5 . 1 . . . . . . . . 5217 1 34 . 1 1 16 16 PRO CA C 13 63.084 0.5 . 1 . . . . . . . . 5217 1 35 . 1 1 16 16 PRO CB C 13 31.900 0.5 . 1 . . . . . . . . 5217 1 36 . 1 1 16 16 PRO HB3 H 1 2.227 0.04 . 2 . . . . . . . . 5217 1 37 . 1 1 16 16 PRO HB2 H 1 1.784 0.04 . 2 . . . . . . . . 5217 1 38 . 1 1 16 16 PRO CG C 13 27.300 0.5 . 1 . . . . . . . . 5217 1 39 . 1 1 16 16 PRO CD C 13 50.800 0.5 . 1 . . . . . . . . 5217 1 40 . 1 1 16 16 PRO HD3 H 1 3.820 0.04 . 2 . . . . . . . . 5217 1 41 . 1 1 16 16 PRO HD2 H 1 3.620 0.04 . 2 . . . . . . . . 5217 1 42 . 1 1 17 17 ARG N N 15 122.016 0.5 . 1 . . . . . . . . 5217 1 43 . 1 1 17 17 ARG H H 1 8.440 0.04 . 1 . . . . . . . . 5217 1 44 . 1 1 17 17 ARG CA C 13 56.335 0.5 . 1 . . . . . . . . 5217 1 45 . 1 1 17 17 ARG HA H 1 4.383 0.04 . 1 . . . . . . . . 5217 1 46 . 1 1 17 17 ARG CB C 13 30.890 0.5 . 1 . . . . . . . . 5217 1 47 . 1 1 17 17 ARG HB3 H 1 1.795 0.04 . 2 . . . . . . . . 5217 1 48 . 1 1 17 17 ARG HB2 H 1 1.700 0.04 . 2 . . . . . . . . 5217 1 49 . 1 1 17 17 ARG CG C 13 26.544 0.5 . 1 . . . . . . . . 5217 1 50 . 1 1 17 17 ARG CD C 13 43.451 0.5 . 1 . . . . . . . . 5217 1 51 . 1 1 17 17 ARG HD3 H 1 3.207 0.04 . 2 . . . . . . . . 5217 1 52 . 1 1 17 17 ARG HD2 H 1 3.166 0.04 . 2 . . . . . . . . 5217 1 53 . 1 1 17 17 ARG C C 13 176.870 0.5 . 1 . . . . . . . . 5217 1 54 . 1 1 18 18 GLY N N 15 110.207 0.5 . 1 . . . . . . . . 5217 1 55 . 1 1 18 18 GLY H H 1 8.453 0.04 . 1 . . . . . . . . 5217 1 56 . 1 1 18 18 GLY CA C 13 45.500 0.5 . 1 . . . . . . . . 5217 1 57 . 1 1 18 18 GLY HA3 H 1 4.136 0.04 . 2 . . . . . . . . 5217 1 58 . 1 1 18 18 GLY HA2 H 1 3.615 0.04 . 2 . . . . . . . . 5217 1 59 . 1 1 18 18 GLY C C 13 174.983 0.5 . 1 . . . . . . . . 5217 1 60 . 1 1 19 19 SER N N 15 115.658 0.5 . 1 . . . . . . . . 5217 1 61 . 1 1 19 19 SER H H 1 8.189 0.04 . 1 . . . . . . . . 5217 1 62 . 1 1 19 19 SER CA C 13 58.300 0.5 . 1 . . . . . . . . 5217 1 63 . 1 1 19 19 SER HA H 1 4.400 0.04 . 1 . . . . . . . . 5217 1 64 . 1 1 19 19 SER CB C 13 63.900 0.5 . 1 . . . . . . . . 5217 1 65 . 1 1 19 19 SER HB3 H 1 3.777 0.04 . 1 . . . . . . . . 5217 1 66 . 1 1 19 19 SER HB2 H 1 3.777 0.04 . 1 . . . . . . . . 5217 1 67 . 1 1 21 21 MET CA C 13 55.400 0.5 . 1 . . . . . . . . 5217 1 68 . 1 1 21 21 MET CB C 13 32.800 0.5 . 1 . . . . . . . . 5217 1 69 . 1 1 22 22 ASN N N 15 120.006 0.5 . 1 . . . . . . . . 5217 1 70 . 1 1 22 22 ASN CA C 13 53.500 0.5 . 1 . . . . . . . . 5217 1 71 . 1 1 22 22 ASN CB C 13 38.900 0.5 . 1 . . . . . . . . 5217 1 72 . 1 1 22 22 ASN HB3 H 1 2.872 0.04 . 2 . . . . . . . . 5217 1 73 . 1 1 22 22 ASN HB2 H 1 2.808 0.04 . 2 . . . . . . . . 5217 1 74 . 1 1 23 23 THR N N 15 113.929 0.5 . 1 . . . . . . . . 5217 1 75 . 1 1 23 23 THR H H 1 8.230 0.04 . 1 . . . . . . . . 5217 1 76 . 1 1 23 23 THR CA C 13 62.200 0.5 . 1 . . . . . . . . 5217 1 77 . 1 1 23 23 THR CB C 13 69.400 0.5 . 1 . . . . . . . . 5217 1 78 . 1 1 23 23 THR HB H 1 4.265 0.04 . 1 . . . . . . . . 5217 1 79 . 1 1 23 23 THR HG21 H 1 1.162 0.04 . 1 . . . . . . . . 5217 1 80 . 1 1 23 23 THR HG22 H 1 1.162 0.04 . 1 . . . . . . . . 5217 1 81 . 1 1 23 23 THR HG23 H 1 1.162 0.04 . 1 . . . . . . . . 5217 1 82 . 1 1 24 24 SER N N 15 118.280 0.5 . 1 . . . . . . . . 5217 1 83 . 1 1 24 24 SER H H 1 8.391 0.04 . 1 . . . . . . . . 5217 1 84 . 1 1 24 24 SER CA C 13 59.000 0.5 . 1 . . . . . . . . 5217 1 85 . 1 1 24 24 SER HA H 1 4.274 0.04 . 1 . . . . . . . . 5217 1 86 . 1 1 24 24 SER CB C 13 63.600 0.5 . 1 . . . . . . . . 5217 1 87 . 1 1 24 24 SER HB3 H 1 4.000 0.04 . 2 . . . . . . . . 5217 1 88 . 1 1 24 24 SER HB2 H 1 4.041 0.04 . 2 . . . . . . . . 5217 1 89 . 1 1 25 25 SER N N 15 117.507 0.5 . 1 . . . . . . . . 5217 1 90 . 1 1 25 25 SER H H 1 8.306 0.04 . 1 . . . . . . . . 5217 1 91 . 1 1 25 25 SER CA C 13 59.011 0.5 . 1 . . . . . . . . 5217 1 92 . 1 1 25 25 SER HA H 1 4.400 0.04 . 1 . . . . . . . . 5217 1 93 . 1 1 25 25 SER CB C 13 63.641 0.5 . 1 . . . . . . . . 5217 1 94 . 1 1 25 25 SER HB3 H 1 3.793 0.04 . 1 . . . . . . . . 5217 1 95 . 1 1 25 25 SER HB2 H 1 3.793 0.04 . 1 . . . . . . . . 5217 1 96 . 1 1 25 25 SER C C 13 174.973 0.5 . 1 . . . . . . . . 5217 1 97 . 1 1 26 26 LEU N N 15 122.457 0.5 . 1 . . . . . . . . 5217 1 98 . 1 1 26 26 LEU H H 1 8.279 0.04 . 1 . . . . . . . . 5217 1 99 . 1 1 26 26 LEU CA C 13 56.605 0.5 . 1 . . . . . . . . 5217 1 100 . 1 1 26 26 LEU HA H 1 4.143 0.04 . 1 . . . . . . . . 5217 1 101 . 1 1 26 26 LEU CB C 13 42.216 0.5 . 1 . . . . . . . . 5217 1 102 . 1 1 26 26 LEU HB3 H 1 1.600 0.04 . 1 . . . . . . . . 5217 1 103 . 1 1 26 26 LEU HB2 H 1 1.600 0.04 . 1 . . . . . . . . 5217 1 104 . 1 1 26 26 LEU CG C 13 27.500 0.5 . 1 . . . . . . . . 5217 1 105 . 1 1 26 26 LEU HG H 1 1.625 0.04 . 1 . . . . . . . . 5217 1 106 . 1 1 26 26 LEU CD1 C 13 25.100 0.5 . 1 . . . . . . . . 5217 1 107 . 1 1 26 26 LEU HD11 H 1 0.865 0.04 . 2 . . . . . . . . 5217 1 108 . 1 1 26 26 LEU HD12 H 1 0.865 0.04 . 2 . . . . . . . . 5217 1 109 . 1 1 26 26 LEU HD13 H 1 0.865 0.04 . 2 . . . . . . . . 5217 1 110 . 1 1 26 26 LEU CD2 C 13 25.100 0.5 . 1 . . . . . . . . 5217 1 111 . 1 1 26 26 LEU HD21 H 1 0.805 0.04 . 2 . . . . . . . . 5217 1 112 . 1 1 26 26 LEU HD22 H 1 0.805 0.04 . 2 . . . . . . . . 5217 1 113 . 1 1 26 26 LEU HD23 H 1 0.805 0.04 . 2 . . . . . . . . 5217 1 114 . 1 1 26 26 LEU C C 13 175.267 0.5 . 1 . . . . . . . . 5217 1 115 . 1 1 27 27 GLU N N 15 116.497 0.5 . 1 . . . . . . . . 5217 1 116 . 1 1 27 27 GLU H H 1 8.310 0.04 . 1 . . . . . . . . 5217 1 117 . 1 1 27 27 GLU CA C 13 58.200 0.5 . 1 . . . . . . . . 5217 1 118 . 1 1 27 27 GLU HA H 1 3.865 0.04 . 1 . . . . . . . . 5217 1 119 . 1 1 27 27 GLU CB C 13 29.600 0.5 . 1 . . . . . . . . 5217 1 120 . 1 1 27 27 GLU HB3 H 1 1.981 0.04 . 2 . . . . . . . . 5217 1 121 . 1 1 27 27 GLU HB2 H 1 1.853 0.04 . 2 . . . . . . . . 5217 1 122 . 1 1 27 27 GLU CG C 13 36.900 0.5 . 1 . . . . . . . . 5217 1 123 . 1 1 27 27 GLU HG3 H 1 2.294 0.04 . 2 . . . . . . . . 5217 1 124 . 1 1 27 27 GLU HG2 H 1 2.218 0.04 . 2 . . . . . . . . 5217 1 125 . 1 1 27 27 GLU C C 13 177.537 0.5 . 1 . . . . . . . . 5217 1 126 . 1 1 28 28 THR N N 15 109.239 0.5 . 1 . . . . . . . . 5217 1 127 . 1 1 28 28 THR H H 1 7.621 0.04 . 1 . . . . . . . . 5217 1 128 . 1 1 28 28 THR CA C 13 61.838 0.5 . 1 . . . . . . . . 5217 1 129 . 1 1 28 28 THR HA H 1 4.300 0.04 . 1 . . . . . . . . 5217 1 130 . 1 1 28 28 THR CB C 13 69.134 0.5 . 1 . . . . . . . . 5217 1 131 . 1 1 28 28 THR HB H 1 4.350 0.04 . 1 . . . . . . . . 5217 1 132 . 1 1 28 28 THR CG2 C 13 21.800 0.5 . 1 . . . . . . . . 5217 1 133 . 1 1 28 28 THR HG21 H 1 1.177 0.04 . 1 . . . . . . . . 5217 1 134 . 1 1 28 28 THR HG22 H 1 1.177 0.04 . 1 . . . . . . . . 5217 1 135 . 1 1 28 28 THR HG23 H 1 1.177 0.04 . 1 . . . . . . . . 5217 1 136 . 1 1 28 28 THR C C 13 176.808 0.5 . 1 . . . . . . . . 5217 1 137 . 1 1 29 29 ILE N N 15 123.557 0.5 . 1 . . . . . . . . 5217 1 138 . 1 1 29 29 ILE H H 1 7.566 0.04 . 1 . . . . . . . . 5217 1 139 . 1 1 29 29 ILE CA C 13 61.583 0.5 . 1 . . . . . . . . 5217 1 140 . 1 1 29 29 ILE HA H 1 4.007 0.04 . 1 . . . . . . . . 5217 1 141 . 1 1 29 29 ILE CB C 13 38.182 0.5 . 1 . . . . . . . . 5217 1 142 . 1 1 29 29 ILE HB H 1 1.743 0.04 . 1 . . . . . . . . 5217 1 143 . 1 1 29 29 ILE CG1 C 13 27.300 0.5 . 2 . . . . . . . . 5217 1 144 . 1 1 29 29 ILE HG13 H 1 1.000 0.04 . 1 . . . . . . . . 5217 1 145 . 1 1 29 29 ILE HG12 H 1 1.755 0.04 . 1 . . . . . . . . 5217 1 146 . 1 1 29 29 ILE CD1 C 13 14.600 0.5 . 1 . . . . . . . . 5217 1 147 . 1 1 29 29 ILE HD11 H 1 0.845 0.04 . 1 . . . . . . . . 5217 1 148 . 1 1 29 29 ILE HD12 H 1 0.845 0.04 . 1 . . . . . . . . 5217 1 149 . 1 1 29 29 ILE HD13 H 1 0.845 0.04 . 1 . . . . . . . . 5217 1 150 . 1 1 29 29 ILE CG2 C 13 17.600 0.5 . 1 . . . . . . . . 5217 1 151 . 1 1 29 29 ILE HG21 H 1 0.815 0.04 . 1 . . . . . . . . 5217 1 152 . 1 1 29 29 ILE HG22 H 1 0.815 0.04 . 1 . . . . . . . . 5217 1 153 . 1 1 29 29 ILE HG23 H 1 0.815 0.04 . 1 . . . . . . . . 5217 1 154 . 1 1 29 29 ILE C C 13 174.498 0.5 . 1 . . . . . . . . 5217 1 155 . 1 1 30 30 GLU N N 15 130.032 0.5 . 1 . . . . . . . . 5217 1 156 . 1 1 30 30 GLU H H 1 8.686 0.04 . 1 . . . . . . . . 5217 1 157 . 1 1 30 30 GLU CA C 13 58.144 0.5 . 1 . . . . . . . . 5217 1 158 . 1 1 30 30 GLU HA H 1 4.004 0.04 . 1 . . . . . . . . 5217 1 159 . 1 1 30 30 GLU CB C 13 29.688 0.5 . 1 . . . . . . . . 5217 1 160 . 1 1 30 30 GLU HB3 H 1 1.958 0.04 . 1 . . . . . . . . 5217 1 161 . 1 1 30 30 GLU HB2 H 1 1.958 0.04 . 1 . . . . . . . . 5217 1 162 . 1 1 30 30 GLU CG C 13 36.100 0.5 . 1 . . . . . . . . 5217 1 163 . 1 1 30 30 GLU HG3 H 1 2.290 0.04 . 2 . . . . . . . . 5217 1 164 . 1 1 30 30 GLU HG2 H 1 2.225 0.04 . 2 . . . . . . . . 5217 1 165 . 1 1 30 30 GLU C C 13 175.956 0.5 . 1 . . . . . . . . 5217 1 166 . 1 1 31 31 GLY N N 15 111.124 0.5 . 1 . . . . . . . . 5217 1 167 . 1 1 31 31 GLY H H 1 8.582 0.04 . 1 . . . . . . . . 5217 1 168 . 1 1 31 31 GLY CA C 13 44.987 0.5 . 1 . . . . . . . . 5217 1 169 . 1 1 31 31 GLY HA3 H 1 4.231 0.04 . 2 . . . . . . . . 5217 1 170 . 1 1 31 31 GLY HA2 H 1 3.717 0.04 . 2 . . . . . . . . 5217 1 171 . 1 1 31 31 GLY C C 13 176.813 0.5 . 1 . . . . . . . . 5217 1 172 . 1 1 32 32 VAL N N 15 119.904 0.5 . 1 . . . . . . . . 5217 1 173 . 1 1 32 32 VAL H H 1 7.754 0.04 . 1 . . . . . . . . 5217 1 174 . 1 1 32 32 VAL CA C 13 62.451 0.5 . 1 . . . . . . . . 5217 1 175 . 1 1 32 32 VAL HA H 1 4.077 0.04 . 1 . . . . . . . . 5217 1 176 . 1 1 32 32 VAL CB C 13 30.975 0.5 . 1 . . . . . . . . 5217 1 177 . 1 1 32 32 VAL HB H 1 2.290 0.04 . 1 . . . . . . . . 5217 1 178 . 1 1 32 32 VAL CG2 C 13 22.160 0.5 . 1 . . . . . . . . 5217 1 179 . 1 1 32 32 VAL HG21 H 1 0.848 0.04 . 2 . . . . . . . . 5217 1 180 . 1 1 32 32 VAL HG22 H 1 0.848 0.04 . 2 . . . . . . . . 5217 1 181 . 1 1 32 32 VAL HG23 H 1 0.848 0.04 . 2 . . . . . . . . 5217 1 182 . 1 1 32 32 VAL CG1 C 13 22.400 0.5 . 1 . . . . . . . . 5217 1 183 . 1 1 32 32 VAL HG11 H 1 0.756 0.04 . 2 . . . . . . . . 5217 1 184 . 1 1 32 32 VAL HG12 H 1 0.756 0.04 . 2 . . . . . . . . 5217 1 185 . 1 1 32 32 VAL HG13 H 1 0.756 0.04 . 2 . . . . . . . . 5217 1 186 . 1 1 32 32 VAL C C 13 174.158 0.5 . 1 . . . . . . . . 5217 1 187 . 1 1 33 33 GLY N N 15 111.949 0.5 . 1 . . . . . . . . 5217 1 188 . 1 1 33 33 GLY H H 1 7.967 0.04 . 1 . . . . . . . . 5217 1 189 . 1 1 33 33 GLY CA C 13 44.980 0.5 . 1 . . . . . . . . 5217 1 190 . 1 1 33 33 GLY HA3 H 1 4.320 0.04 . 2 . . . . . . . . 5217 1 191 . 1 1 33 33 GLY HA2 H 1 4.187 0.04 . 2 . . . . . . . . 5217 1 192 . 1 1 33 33 GLY C C 13 175.289 0.5 . 1 . . . . . . . . 5217 1 193 . 1 1 34 34 PRO CA C 13 65.900 0.5 . 1 . . . . . . . . 5217 1 194 . 1 1 34 34 PRO HA H 1 4.411 0.04 . 1 . . . . . . . . 5217 1 195 . 1 1 34 34 PRO CB C 13 32.300 0.5 . 1 . . . . . . . . 5217 1 196 . 1 1 34 34 PRO HB3 H 1 2.375 0.04 . 2 . . . . . . . . 5217 1 197 . 1 1 34 34 PRO HB2 H 1 1.987 0.04 . 2 . . . . . . . . 5217 1 198 . 1 1 34 34 PRO CG C 13 27.400 0.5 . 1 . . . . . . . . 5217 1 199 . 1 1 34 34 PRO HG3 H 1 2.162 0.04 . 2 . . . . . . . . 5217 1 200 . 1 1 34 34 PRO HG2 H 1 2.050 0.04 . 2 . . . . . . . . 5217 1 201 . 1 1 34 34 PRO CD C 13 49.500 0.5 . 1 . . . . . . . . 5217 1 202 . 1 1 34 34 PRO HD3 H 1 3.660 0.04 . 2 . . . . . . . . 5217 1 203 . 1 1 34 34 PRO HD2 H 1 3.825 0.04 . 2 . . . . . . . . 5217 1 204 . 1 1 35 35 LYS N N 15 118.766 0.5 . 1 . . . . . . . . 5217 1 205 . 1 1 35 35 LYS H H 1 8.203 0.04 . 1 . . . . . . . . 5217 1 206 . 1 1 35 35 LYS CA C 13 59.521 0.5 . 1 . . . . . . . . 5217 1 207 . 1 1 35 35 LYS HA H 1 4.158 0.04 . 1 . . . . . . . . 5217 1 208 . 1 1 35 35 LYS CB C 13 31.817 0.5 . 1 . . . . . . . . 5217 1 209 . 1 1 35 35 LYS HB3 H 1 1.963 0.04 . 2 . . . . . . . . 5217 1 210 . 1 1 35 35 LYS HB2 H 1 1.885 0.04 . 2 . . . . . . . . 5217 1 211 . 1 1 35 35 LYS CG C 13 29.200 0.5 . 1 . . . . . . . . 5217 1 212 . 1 1 35 35 LYS HG3 H 1 1.720 0.04 . 1 . . . . . . . . 5217 1 213 . 1 1 35 35 LYS HG2 H 1 1.720 0.04 . 1 . . . . . . . . 5217 1 214 . 1 1 35 35 LYS CD C 13 25.200 0.5 . 1 . . . . . . . . 5217 1 215 . 1 1 35 35 LYS HD3 H 1 1.400 0.04 . 2 . . . . . . . . 5217 1 216 . 1 1 35 35 LYS HD2 H 1 1.510 0.04 . 2 . . . . . . . . 5217 1 217 . 1 1 35 35 LYS CE C 13 42.200 0.5 . 1 . . . . . . . . 5217 1 218 . 1 1 35 35 LYS HE3 H 1 3.000 0.04 . 1 . . . . . . . . 5217 1 219 . 1 1 35 35 LYS HE2 H 1 3.000 0.04 . 1 . . . . . . . . 5217 1 220 . 1 1 35 35 LYS C C 13 179.206 0.5 . 1 . . . . . . . . 5217 1 221 . 1 1 36 36 ARG N N 15 120.327 0.5 . 1 . . . . . . . . 5217 1 222 . 1 1 36 36 ARG H H 1 8.099 0.04 . 1 . . . . . . . . 5217 1 223 . 1 1 36 36 ARG CA C 13 59.466 0.5 . 1 . . . . . . . . 5217 1 224 . 1 1 36 36 ARG HA H 1 4.074 0.04 . 1 . . . . . . . . 5217 1 225 . 1 1 36 36 ARG CB C 13 30.269 0.5 . 1 . . . . . . . . 5217 1 226 . 1 1 36 36 ARG HB3 H 1 1.913 0.04 . 2 . . . . . . . . 5217 1 227 . 1 1 36 36 ARG HB2 H 1 1.585 0.04 . 2 . . . . . . . . 5217 1 228 . 1 1 36 36 ARG CG C 13 28.800 0.5 . 1 . . . . . . . . 5217 1 229 . 1 1 36 36 ARG HG3 H 1 1.583 0.04 . 2 . . . . . . . . 5217 1 230 . 1 1 36 36 ARG HG2 H 1 1.878 0.04 . 2 . . . . . . . . 5217 1 231 . 1 1 36 36 ARG CD C 13 43.636 0.5 . 1 . . . . . . . . 5217 1 232 . 1 1 36 36 ARG HD3 H 1 3.420 0.04 . 2 . . . . . . . . 5217 1 233 . 1 1 36 36 ARG HD2 H 1 3.050 0.04 . 2 . . . . . . . . 5217 1 234 . 1 1 36 36 ARG C C 13 179.592 0.5 . 1 . . . . . . . . 5217 1 235 . 1 1 37 37 ARG N N 15 119.188 0.5 . 1 . . . . . . . . 5217 1 236 . 1 1 37 37 ARG H H 1 8.544 0.04 . 1 . . . . . . . . 5217 1 237 . 1 1 37 37 ARG CA C 13 60.594 0.5 . 1 . . . . . . . . 5217 1 238 . 1 1 37 37 ARG HA H 1 3.671 0.04 . 1 . . . . . . . . 5217 1 239 . 1 1 37 37 ARG CB C 13 29.903 0.5 . 1 . . . . . . . . 5217 1 240 . 1 1 37 37 ARG HB3 H 1 1.889 0.04 . 2 . . . . . . . . 5217 1 241 . 1 1 37 37 ARG HB2 H 1 1.831 0.04 . 2 . . . . . . . . 5217 1 242 . 1 1 37 37 ARG CG C 13 27.700 0.5 . 1 . . . . . . . . 5217 1 243 . 1 1 37 37 ARG HG3 H 1 1.580 0.04 . 2 . . . . . . . . 5217 1 244 . 1 1 37 37 ARG HG2 H 1 1.450 0.04 . 2 . . . . . . . . 5217 1 245 . 1 1 37 37 ARG CD C 13 43.800 0.5 . 1 . . . . . . . . 5217 1 246 . 1 1 37 37 ARG HD3 H 1 3.180 0.04 . 2 . . . . . . . . 5217 1 247 . 1 1 37 37 ARG HD2 H 1 3.132 0.04 . 2 . . . . . . . . 5217 1 248 . 1 1 37 37 ARG C C 13 178.213 0.5 . 1 . . . . . . . . 5217 1 249 . 1 1 38 38 GLN N N 15 116.587 0.5 . 1 . . . . . . . . 5217 1 250 . 1 1 38 38 GLN H H 1 7.780 0.04 . 1 . . . . . . . . 5217 1 251 . 1 1 38 38 GLN CA C 13 59.000 0.5 . 1 . . . . . . . . 5217 1 252 . 1 1 38 38 GLN HA H 1 4.014 0.04 . 1 . . . . . . . . 5217 1 253 . 1 1 38 38 GLN CB C 13 28.412 0.5 . 1 . . . . . . . . 5217 1 254 . 1 1 38 38 GLN HB3 H 1 2.211 0.04 . 1 . . . . . . . . 5217 1 255 . 1 1 38 38 GLN HB2 H 1 2.211 0.04 . 1 . . . . . . . . 5217 1 256 . 1 1 38 38 GLN CG C 13 33.900 0.5 . 1 . . . . . . . . 5217 1 257 . 1 1 38 38 GLN HG3 H 1 2.570 0.04 . 2 . . . . . . . . 5217 1 258 . 1 1 38 38 GLN HG2 H 1 2.435 0.04 . 2 . . . . . . . . 5217 1 259 . 1 1 38 38 GLN NE2 N 15 111.670 0.5 . 1 . . . . . . . . 5217 1 260 . 1 1 38 38 GLN HE21 H 1 7.409 0.04 . 2 . . . . . . . . 5217 1 261 . 1 1 38 38 GLN HE22 H 1 6.847 0.04 . 2 . . . . . . . . 5217 1 262 . 1 1 38 38 GLN C C 13 177.215 0.5 . 1 . . . . . . . . 5217 1 263 . 1 1 39 39 MET N N 15 119.254 0.5 . 1 . . . . . . . . 5217 1 264 . 1 1 39 39 MET H H 1 7.902 0.04 . 1 . . . . . . . . 5217 1 265 . 1 1 39 39 MET CA C 13 59.032 0.5 . 1 . . . . . . . . 5217 1 266 . 1 1 39 39 MET HA H 1 4.284 0.04 . 1 . . . . . . . . 5217 1 267 . 1 1 39 39 MET CB C 13 32.304 0.5 . 1 . . . . . . . . 5217 1 268 . 1 1 39 39 MET HB3 H 1 2.747 0.04 . 2 . . . . . . . . 5217 1 269 . 1 1 39 39 MET HB2 H 1 2.675 0.04 . 2 . . . . . . . . 5217 1 270 . 1 1 39 39 MET CG C 13 32.304 0.5 . 1 . . . . . . . . 5217 1 271 . 1 1 39 39 MET HG3 H 1 2.225 0.04 . 2 . . . . . . . . 5217 1 272 . 1 1 39 39 MET HG2 H 1 2.090 0.04 . 2 . . . . . . . . 5217 1 273 . 1 1 39 39 MET C C 13 178.950 0.5 . 1 . . . . . . . . 5217 1 274 . 1 1 40 40 LEU N N 15 120.411 0.5 . 1 . . . . . . . . 5217 1 275 . 1 1 40 40 LEU H H 1 8.487 0.04 . 1 . . . . . . . . 5217 1 276 . 1 1 40 40 LEU CA C 13 58.605 0.5 . 1 . . . . . . . . 5217 1 277 . 1 1 40 40 LEU HA H 1 3.960 0.04 . 1 . . . . . . . . 5217 1 278 . 1 1 40 40 LEU CB C 13 42.756 0.5 . 1 . . . . . . . . 5217 1 279 . 1 1 40 40 LEU HB3 H 1 1.908 0.04 . 2 . . . . . . . . 5217 1 280 . 1 1 40 40 LEU HB2 H 1 1.593 0.04 . 2 . . . . . . . . 5217 1 281 . 1 1 40 40 LEU CG C 13 27.300 0.5 . 1 . . . . . . . . 5217 1 282 . 1 1 40 40 LEU HG H 1 1.672 0.04 . 1 . . . . . . . . 5217 1 283 . 1 1 40 40 LEU CD1 C 13 25.810 0.5 . 1 . . . . . . . . 5217 1 284 . 1 1 40 40 LEU HD11 H 1 0.860 0.04 . 2 . . . . . . . . 5217 1 285 . 1 1 40 40 LEU HD12 H 1 0.860 0.04 . 2 . . . . . . . . 5217 1 286 . 1 1 40 40 LEU HD13 H 1 0.860 0.04 . 2 . . . . . . . . 5217 1 287 . 1 1 40 40 LEU CD2 C 13 25.200 0.5 . 1 . . . . . . . . 5217 1 288 . 1 1 40 40 LEU HD21 H 1 0.870 0.04 . 2 . . . . . . . . 5217 1 289 . 1 1 40 40 LEU HD22 H 1 0.870 0.04 . 2 . . . . . . . . 5217 1 290 . 1 1 40 40 LEU HD23 H 1 0.870 0.04 . 2 . . . . . . . . 5217 1 291 . 1 1 40 40 LEU C C 13 178.302 0.5 . 1 . . . . . . . . 5217 1 292 . 1 1 41 41 LEU N N 15 116.672 0.5 . 1 . . . . . . . . 5217 1 293 . 1 1 41 41 LEU H H 1 7.994 0.04 . 1 . . . . . . . . 5217 1 294 . 1 1 41 41 LEU CA C 13 58.270 0.5 . 1 . . . . . . . . 5217 1 295 . 1 1 41 41 LEU HA H 1 3.774 0.04 . 1 . . . . . . . . 5217 1 296 . 1 1 41 41 LEU CB C 13 41.242 0.5 . 1 . . . . . . . . 5217 1 297 . 1 1 41 41 LEU HB3 H 1 1.885 0.04 . 2 . . . . . . . . 5217 1 298 . 1 1 41 41 LEU HB2 H 1 1.460 0.04 . 2 . . . . . . . . 5217 1 299 . 1 1 41 41 LEU CG C 13 27.100 0.5 . 1 . . . . . . . . 5217 1 300 . 1 1 41 41 LEU HG H 1 1.765 0.04 . 1 . . . . . . . . 5217 1 301 . 1 1 41 41 LEU CD1 C 13 25.300 0.5 . 1 . . . . . . . . 5217 1 302 . 1 1 41 41 LEU HD11 H 1 0.859 0.04 . 2 . . . . . . . . 5217 1 303 . 1 1 41 41 LEU HD12 H 1 0.859 0.04 . 2 . . . . . . . . 5217 1 304 . 1 1 41 41 LEU HD13 H 1 0.859 0.04 . 2 . . . . . . . . 5217 1 305 . 1 1 41 41 LEU CD2 C 13 22.500 0.5 . 1 . . . . . . . . 5217 1 306 . 1 1 41 41 LEU HD21 H 1 0.692 0.04 . 2 . . . . . . . . 5217 1 307 . 1 1 41 41 LEU HD22 H 1 0.692 0.04 . 2 . . . . . . . . 5217 1 308 . 1 1 41 41 LEU HD23 H 1 0.692 0.04 . 2 . . . . . . . . 5217 1 309 . 1 1 41 41 LEU C C 13 178.198 0.5 . 1 . . . . . . . . 5217 1 310 . 1 1 42 42 LYS N N 15 120.081 0.5 . 1 . . . . . . . . 5217 1 311 . 1 1 42 42 LYS H H 1 8.119 0.04 . 1 . . . . . . . . 5217 1 312 . 1 1 42 42 LYS CA C 13 59.373 0.5 . 1 . . . . . . . . 5217 1 313 . 1 1 42 42 LYS HA H 1 4.093 0.04 . 1 . . . . . . . . 5217 1 314 . 1 1 42 42 LYS CB C 13 32.600 0.5 . 1 . . . . . . . . 5217 1 315 . 1 1 42 42 LYS HB3 H 1 2.000 0.04 . 1 . . . . . . . . 5217 1 316 . 1 1 42 42 LYS HB2 H 1 2.000 0.04 . 1 . . . . . . . . 5217 1 317 . 1 1 42 42 LYS CG C 13 29.230 0.5 . 1 . . . . . . . . 5217 1 318 . 1 1 42 42 LYS HG3 H 1 1.647 0.04 . 1 . . . . . . . . 5217 1 319 . 1 1 42 42 LYS HG2 H 1 1.647 0.04 . 1 . . . . . . . . 5217 1 320 . 1 1 42 42 LYS CD C 13 24.700 0.5 . 1 . . . . . . . . 5217 1 321 . 1 1 42 42 LYS HD3 H 1 1.450 0.04 . 2 . . . . . . . . 5217 1 322 . 1 1 42 42 LYS HD2 H 1 1.274 0.04 . 2 . . . . . . . . 5217 1 323 . 1 1 42 42 LYS CE C 13 42.300 0.5 . 1 . . . . . . . . 5217 1 324 . 1 1 42 42 LYS HE3 H 1 3.000 0.04 . 1 . . . . . . . . 5217 1 325 . 1 1 42 42 LYS HE2 H 1 3.000 0.04 . 1 . . . . . . . . 5217 1 326 . 1 1 42 42 LYS C C 13 175.651 0.5 . 1 . . . . . . . . 5217 1 327 . 1 1 43 43 TYR N N 15 118.667 0.5 . 1 . . . . . . . . 5217 1 328 . 1 1 43 43 TYR H H 1 8.612 0.04 . 1 . . . . . . . . 5217 1 329 . 1 1 43 43 TYR CA C 13 61.726 0.5 . 1 . . . . . . . . 5217 1 330 . 1 1 43 43 TYR HA H 1 4.118 0.04 . 1 . . . . . . . . 5217 1 331 . 1 1 43 43 TYR CB C 13 39.203 0.5 . 1 . . . . . . . . 5217 1 332 . 1 1 43 43 TYR HB3 H 1 3.181 0.04 . 2 . . . . . . . . 5217 1 333 . 1 1 43 43 TYR HB2 H 1 3.031 0.04 . 2 . . . . . . . . 5217 1 334 . 1 1 43 43 TYR HD1 H 1 7.309 0.04 . 1 . . . . . . . . 5217 1 335 . 1 1 43 43 TYR HE1 H 1 6.876 0.04 . 1 . . . . . . . . 5217 1 336 . 1 1 43 43 TYR HE2 H 1 6.876 0.04 . 1 . . . . . . . . 5217 1 337 . 1 1 43 43 TYR HD2 H 1 7.309 0.04 . 1 . . . . . . . . 5217 1 338 . 1 1 43 43 TYR C C 13 179.482 0.5 . 1 . . . . . . . . 5217 1 339 . 1 1 44 44 MET N N 15 112.842 0.5 . 1 . . . . . . . . 5217 1 340 . 1 1 44 44 MET H H 1 7.931 0.04 . 1 . . . . . . . . 5217 1 341 . 1 1 44 44 MET CA C 13 54.370 0.5 . 1 . . . . . . . . 5217 1 342 . 1 1 44 44 MET HA H 1 4.665 0.04 . 1 . . . . . . . . 5217 1 343 . 1 1 44 44 MET CB C 13 32.583 0.5 . 1 . . . . . . . . 5217 1 344 . 1 1 44 44 MET HB3 H 1 1.970 0.04 . 2 . . . . . . . . 5217 1 345 . 1 1 44 44 MET HB2 H 1 2.110 0.04 . 2 . . . . . . . . 5217 1 346 . 1 1 44 44 MET CG C 13 33.800 0.5 . 1 . . . . . . . . 5217 1 347 . 1 1 44 44 MET HG3 H 1 2.615 0.04 . 2 . . . . . . . . 5217 1 348 . 1 1 44 44 MET HG2 H 1 2.656 0.04 . 2 . . . . . . . . 5217 1 349 . 1 1 44 44 MET HE1 H 1 1.981 0.04 . 1 . . . . . . . . 5217 1 350 . 1 1 44 44 MET HE2 H 1 1.981 0.04 . 1 . . . . . . . . 5217 1 351 . 1 1 44 44 MET HE3 H 1 1.981 0.04 . 1 . . . . . . . . 5217 1 352 . 1 1 44 44 MET C C 13 178.101 0.5 . 1 . . . . . . . . 5217 1 353 . 1 1 45 45 GLY N N 15 107.234 0.5 . 1 . . . . . . . . 5217 1 354 . 1 1 45 45 GLY H H 1 7.536 0.04 . 1 . . . . . . . . 5217 1 355 . 1 1 45 45 GLY CA C 13 46.381 0.5 . 1 . . . . . . . . 5217 1 356 . 1 1 45 45 GLY HA3 H 1 4.100 0.04 . 2 . . . . . . . . 5217 1 357 . 1 1 45 45 GLY HA2 H 1 3.900 0.04 . 2 . . . . . . . . 5217 1 358 . 1 1 45 45 GLY C C 13 176.266 0.5 . 1 . . . . . . . . 5217 1 359 . 1 1 46 46 GLY N N 15 108.188 0.5 . 1 . . . . . . . . 5217 1 360 . 1 1 46 46 GLY H H 1 8.526 0.04 . 1 . . . . . . . . 5217 1 361 . 1 1 46 46 GLY CA C 13 43.889 0.5 . 1 . . . . . . . . 5217 1 362 . 1 1 46 46 GLY HA3 H 1 4.533 0.04 . 2 . . . . . . . . 5217 1 363 . 1 1 46 46 GLY HA2 H 1 3.688 0.04 . 2 . . . . . . . . 5217 1 364 . 1 1 46 46 GLY C C 13 175.537 0.5 . 1 . . . . . . . . 5217 1 365 . 1 1 47 47 LEU N N 15 121.189 0.5 . 1 . . . . . . . . 5217 1 366 . 1 1 47 47 LEU H H 1 8.674 0.04 . 1 . . . . . . . . 5217 1 367 . 1 1 47 47 LEU CA C 13 58.055 0.5 . 1 . . . . . . . . 5217 1 368 . 1 1 47 47 LEU HA H 1 3.875 0.04 . 1 . . . . . . . . 5217 1 369 . 1 1 47 47 LEU CB C 13 41.770 0.5 . 1 . . . . . . . . 5217 1 370 . 1 1 47 47 LEU HB3 H 1 1.683 0.04 . 2 . . . . . . . . 5217 1 371 . 1 1 47 47 LEU HB2 H 1 1.543 0.04 . 2 . . . . . . . . 5217 1 372 . 1 1 47 47 LEU CG C 13 27.200 0.5 . 1 . . . . . . . . 5217 1 373 . 1 1 47 47 LEU HG H 1 1.540 0.04 . 1 . . . . . . . . 5217 1 374 . 1 1 47 47 LEU CD1 C 13 25.100 0.5 . 1 . . . . . . . . 5217 1 375 . 1 1 47 47 LEU HD11 H 1 0.850 0.04 . 2 . . . . . . . . 5217 1 376 . 1 1 47 47 LEU HD12 H 1 0.850 0.04 . 2 . . . . . . . . 5217 1 377 . 1 1 47 47 LEU HD13 H 1 0.850 0.04 . 2 . . . . . . . . 5217 1 378 . 1 1 47 47 LEU CD2 C 13 23.600 0.5 . 1 . . . . . . . . 5217 1 379 . 1 1 47 47 LEU HD21 H 1 0.920 0.04 . 2 . . . . . . . . 5217 1 380 . 1 1 47 47 LEU HD22 H 1 0.920 0.04 . 2 . . . . . . . . 5217 1 381 . 1 1 47 47 LEU HD23 H 1 0.920 0.04 . 2 . . . . . . . . 5217 1 382 . 1 1 47 47 LEU C C 13 173.199 0.5 . 1 . . . . . . . . 5217 1 383 . 1 1 48 48 GLN N N 15 117.348 0.5 . 1 . . . . . . . . 5217 1 384 . 1 1 48 48 GLN H H 1 8.714 0.04 . 1 . . . . . . . . 5217 1 385 . 1 1 48 48 GLN CA C 13 58.909 0.5 . 1 . . . . . . . . 5217 1 386 . 1 1 48 48 GLN HA H 1 3.906 0.04 . 1 . . . . . . . . 5217 1 387 . 1 1 48 48 GLN CB C 13 27.818 0.5 . 1 . . . . . . . . 5217 1 388 . 1 1 48 48 GLN HB3 H 1 2.005 0.04 . 2 . . . . . . . . 5217 1 389 . 1 1 48 48 GLN HB2 H 1 2.075 0.04 . 2 . . . . . . . . 5217 1 390 . 1 1 48 48 GLN CG C 13 33.800 0.5 . 1 . . . . . . . . 5217 1 391 . 1 1 48 48 GLN HG3 H 1 2.391 0.04 . 1 . . . . . . . . 5217 1 392 . 1 1 48 48 GLN HG2 H 1 2.391 0.04 . 1 . . . . . . . . 5217 1 393 . 1 1 48 48 GLN NE2 N 15 113.123 0.5 . 1 . . . . . . . . 5217 1 394 . 1 1 48 48 GLN HE21 H 1 7.475 0.04 . 2 . . . . . . . . 5217 1 395 . 1 1 48 48 GLN HE22 H 1 6.932 0.04 . 2 . . . . . . . . 5217 1 396 . 1 1 48 48 GLN C C 13 178.603 0.5 . 1 . . . . . . . . 5217 1 397 . 1 1 49 49 GLY N N 15 106.202 0.5 . 1 . . . . . . . . 5217 1 398 . 1 1 49 49 GLY H H 1 7.379 0.04 . 1 . . . . . . . . 5217 1 399 . 1 1 49 49 GLY CA C 13 46.510 0.5 . 1 . . . . . . . . 5217 1 400 . 1 1 49 49 GLY HA3 H 1 4.154 0.04 . 2 . . . . . . . . 5217 1 401 . 1 1 49 49 GLY HA2 H 1 3.837 0.04 . 2 . . . . . . . . 5217 1 402 . 1 1 49 49 GLY C C 13 178.375 0.5 . 1 . . . . . . . . 5217 1 403 . 1 1 50 50 LEU N N 15 123.135 0.5 . 1 . . . . . . . . 5217 1 404 . 1 1 50 50 LEU H H 1 7.951 0.04 . 1 . . . . . . . . 5217 1 405 . 1 1 50 50 LEU CA C 13 57.704 0.5 . 1 . . . . . . . . 5217 1 406 . 1 1 50 50 LEU HA H 1 4.100 0.04 . 1 . . . . . . . . 5217 1 407 . 1 1 50 50 LEU CB C 13 41.756 0.5 . 1 . . . . . . . . 5217 1 408 . 1 1 50 50 LEU HB3 H 1 1.960 0.04 . 2 . . . . . . . . 5217 1 409 . 1 1 50 50 LEU HB2 H 1 1.285 0.04 . 2 . . . . . . . . 5217 1 410 . 1 1 50 50 LEU CG C 13 27.100 0.5 . 1 . . . . . . . . 5217 1 411 . 1 1 50 50 LEU HG H 1 1.554 0.04 . 1 . . . . . . . . 5217 1 412 . 1 1 50 50 LEU CD1 C 13 27.100 0.5 . 1 . . . . . . . . 5217 1 413 . 1 1 50 50 LEU HD11 H 1 0.790 0.04 . 2 . . . . . . . . 5217 1 414 . 1 1 50 50 LEU HD12 H 1 0.790 0.04 . 2 . . . . . . . . 5217 1 415 . 1 1 50 50 LEU HD13 H 1 0.790 0.04 . 2 . . . . . . . . 5217 1 416 . 1 1 50 50 LEU CD2 C 13 24.100 0.5 . 1 . . . . . . . . 5217 1 417 . 1 1 50 50 LEU HD21 H 1 0.880 0.04 . 2 . . . . . . . . 5217 1 418 . 1 1 50 50 LEU HD22 H 1 0.880 0.04 . 2 . . . . . . . . 5217 1 419 . 1 1 50 50 LEU HD23 H 1 0.880 0.04 . 2 . . . . . . . . 5217 1 420 . 1 1 50 50 LEU C C 13 177.365 0.5 . 1 . . . . . . . . 5217 1 421 . 1 1 51 51 ARG N N 15 116.649 0.5 . 1 . . . . . . . . 5217 1 422 . 1 1 51 51 ARG H H 1 8.338 0.04 . 1 . . . . . . . . 5217 1 423 . 1 1 51 51 ARG CA C 13 59.316 0.5 . 1 . . . . . . . . 5217 1 424 . 1 1 51 51 ARG HA H 1 3.840 0.04 . 1 . . . . . . . . 5217 1 425 . 1 1 51 51 ARG CB C 13 30.300 0.5 . 1 . . . . . . . . 5217 1 426 . 1 1 51 51 ARG HB3 H 1 1.830 0.04 . 1 . . . . . . . . 5217 1 427 . 1 1 51 51 ARG HB2 H 1 1.830 0.04 . 1 . . . . . . . . 5217 1 428 . 1 1 51 51 ARG CG C 13 28.800 0.5 . 1 . . . . . . . . 5217 1 429 . 1 1 51 51 ARG HG3 H 1 1.830 0.04 . 2 . . . . . . . . 5217 1 430 . 1 1 51 51 ARG HG2 H 1 1.575 0.04 . 2 . . . . . . . . 5217 1 431 . 1 1 51 51 ARG CD C 13 43.800 0.5 . 1 . . . . . . . . 5217 1 432 . 1 1 51 51 ARG HD3 H 1 3.114 0.04 . 1 . . . . . . . . 5217 1 433 . 1 1 51 51 ARG HD2 H 1 3.114 0.04 . 1 . . . . . . . . 5217 1 434 . 1 1 51 51 ARG C C 13 178.322 0.5 . 1 . . . . . . . . 5217 1 435 . 1 1 52 52 ASN N N 15 114.780 0.5 . 1 . . . . . . . . 5217 1 436 . 1 1 52 52 ASN H H 1 7.331 0.04 . 1 . . . . . . . . 5217 1 437 . 1 1 52 52 ASN CA C 13 52.776 0.5 . 1 . . . . . . . . 5217 1 438 . 1 1 52 52 ASN HA H 1 4.815 0.04 . 1 . . . . . . . . 5217 1 439 . 1 1 52 52 ASN CB C 13 39.801 0.5 . 1 . . . . . . . . 5217 1 440 . 1 1 52 52 ASN HB3 H 1 3.002 0.04 . 2 . . . . . . . . 5217 1 441 . 1 1 52 52 ASN HB2 H 1 2.700 0.04 . 2 . . . . . . . . 5217 1 442 . 1 1 52 52 ASN ND2 N 15 112.640 0.5 . 1 . . . . . . . . 5217 1 443 . 1 1 52 52 ASN HD21 H 1 7.598 0.04 . 2 . . . . . . . . 5217 1 444 . 1 1 52 52 ASN HD22 H 1 6.883 0.04 . 2 . . . . . . . . 5217 1 445 . 1 1 52 52 ASN C C 13 176.524 0.5 . 1 . . . . . . . . 5217 1 446 . 1 1 53 53 ALA N N 15 124.021 0.5 . 1 . . . . . . . . 5217 1 447 . 1 1 53 53 ALA H H 1 7.290 0.04 . 1 . . . . . . . . 5217 1 448 . 1 1 53 53 ALA CA C 13 52.316 0.5 . 1 . . . . . . . . 5217 1 449 . 1 1 53 53 ALA HA H 1 4.546 0.04 . 1 . . . . . . . . 5217 1 450 . 1 1 53 53 ALA CB C 13 20.665 0.5 . 1 . . . . . . . . 5217 1 451 . 1 1 53 53 ALA HB1 H 1 1.596 0.04 . 1 . . . . . . . . 5217 1 452 . 1 1 53 53 ALA HB2 H 1 1.596 0.04 . 1 . . . . . . . . 5217 1 453 . 1 1 53 53 ALA HB3 H 1 1.596 0.04 . 1 . . . . . . . . 5217 1 454 . 1 1 53 53 ALA C C 13 174.578 0.5 . 1 . . . . . . . . 5217 1 455 . 1 1 54 54 SER N N 15 116.936 0.5 . 1 . . . . . . . . 5217 1 456 . 1 1 54 54 SER H H 1 8.568 0.04 . 1 . . . . . . . . 5217 1 457 . 1 1 54 54 SER CA C 13 56.555 0.5 . 1 . . . . . . . . 5217 1 458 . 1 1 54 54 SER HA H 1 4.620 0.04 . 1 . . . . . . . . 5217 1 459 . 1 1 54 54 SER CB C 13 65.817 0.5 . 1 . . . . . . . . 5217 1 460 . 1 1 54 54 SER HB3 H 1 4.240 0.04 . 2 . . . . . . . . 5217 1 461 . 1 1 54 54 SER HB2 H 1 3.980 0.04 . 2 . . . . . . . . 5217 1 462 . 1 1 54 54 SER C C 13 177.335 0.5 . 1 . . . . . . . . 5217 1 463 . 1 1 55 55 VAL N N 15 120.830 0.5 . 1 . . . . . . . . 5217 1 464 . 1 1 55 55 VAL H H 1 8.163 0.04 . 1 . . . . . . . . 5217 1 465 . 1 1 55 55 VAL CA C 13 67.294 0.5 . 1 . . . . . . . . 5217 1 466 . 1 1 55 55 VAL HA H 1 3.244 0.04 . 1 . . . . . . . . 5217 1 467 . 1 1 55 55 VAL CB C 13 31.345 0.5 . 1 . . . . . . . . 5217 1 468 . 1 1 55 55 VAL HB H 1 1.448 0.04 . 1 . . . . . . . . 5217 1 469 . 1 1 55 55 VAL CG2 C 13 21.500 0.5 . 1 . . . . . . . . 5217 1 470 . 1 1 55 55 VAL HG21 H 1 0.715 0.04 . 2 . . . . . . . . 5217 1 471 . 1 1 55 55 VAL HG22 H 1 0.715 0.04 . 2 . . . . . . . . 5217 1 472 . 1 1 55 55 VAL HG23 H 1 0.715 0.04 . 2 . . . . . . . . 5217 1 473 . 1 1 55 55 VAL CG1 C 13 22.800 0.5 . 1 . . . . . . . . 5217 1 474 . 1 1 55 55 VAL HG11 H 1 0.419 0.04 . 2 . . . . . . . . 5217 1 475 . 1 1 55 55 VAL HG12 H 1 0.419 0.04 . 2 . . . . . . . . 5217 1 476 . 1 1 55 55 VAL HG13 H 1 0.419 0.04 . 2 . . . . . . . . 5217 1 477 . 1 1 55 55 VAL C C 13 175.091 0.5 . 1 . . . . . . . . 5217 1 478 . 1 1 56 56 GLU N N 15 116.610 0.5 . 1 . . . . . . . . 5217 1 479 . 1 1 56 56 GLU H H 1 8.241 0.04 . 1 . . . . . . . . 5217 1 480 . 1 1 56 56 GLU CA C 13 59.605 0.5 . 1 . . . . . . . . 5217 1 481 . 1 1 56 56 GLU HA H 1 3.865 0.04 . 1 . . . . . . . . 5217 1 482 . 1 1 56 56 GLU CB C 13 29.090 0.5 . 1 . . . . . . . . 5217 1 483 . 1 1 56 56 GLU HB3 H 1 1.820 0.04 . 2 . . . . . . . . 5217 1 484 . 1 1 56 56 GLU HB2 H 1 1.950 0.04 . 2 . . . . . . . . 5217 1 485 . 1 1 56 56 GLU CG C 13 37.100 0.5 . 1 . . . . . . . . 5217 1 486 . 1 1 56 56 GLU HG3 H 1 2.295 0.04 . 2 . . . . . . . . 5217 1 487 . 1 1 56 56 GLU HG2 H 1 2.250 0.04 . 2 . . . . . . . . 5217 1 488 . 1 1 56 56 GLU C C 13 176.965 0.5 . 1 . . . . . . . . 5217 1 489 . 1 1 57 57 GLU N N 15 117.791 0.5 . 1 . . . . . . . . 5217 1 490 . 1 1 57 57 GLU H H 1 7.493 0.04 . 1 . . . . . . . . 5217 1 491 . 1 1 57 57 GLU CA C 13 59.062 0.5 . 1 . . . . . . . . 5217 1 492 . 1 1 57 57 GLU HA H 1 3.903 0.04 . 1 . . . . . . . . 5217 1 493 . 1 1 57 57 GLU CB C 13 30.092 0.5 . 1 . . . . . . . . 5217 1 494 . 1 1 57 57 GLU HB3 H 1 2.306 0.04 . 2 . . . . . . . . 5217 1 495 . 1 1 57 57 GLU HB2 H 1 2.006 0.04 . 2 . . . . . . . . 5217 1 496 . 1 1 57 57 GLU CG C 13 36.900 0.5 . 1 . . . . . . . . 5217 1 497 . 1 1 57 57 GLU HG3 H 1 2.290 0.04 . 2 . . . . . . . . 5217 1 498 . 1 1 57 57 GLU HG2 H 1 2.210 0.04 . 2 . . . . . . . . 5217 1 499 . 1 1 57 57 GLU C C 13 178.867 0.5 . 1 . . . . . . . . 5217 1 500 . 1 1 58 58 ILE N N 15 121.646 0.5 . 1 . . . . . . . . 5217 1 501 . 1 1 58 58 ILE H H 1 8.018 0.04 . 1 . . . . . . . . 5217 1 502 . 1 1 58 58 ILE CA C 13 65.555 0.5 . 1 . . . . . . . . 5217 1 503 . 1 1 58 58 ILE HA H 1 3.485 0.04 . 1 . . . . . . . . 5217 1 504 . 1 1 58 58 ILE CB C 13 38.323 0.5 . 1 . . . . . . . . 5217 1 505 . 1 1 58 58 ILE HB H 1 1.825 0.04 . 1 . . . . . . . . 5217 1 506 . 1 1 58 58 ILE CG1 C 13 29.900 0.5 . 2 . . . . . . . . 5217 1 507 . 1 1 58 58 ILE HG13 H 1 2.040 0.04 . 1 . . . . . . . . 5217 1 508 . 1 1 58 58 ILE HG12 H 1 0.634 0.04 . 1 . . . . . . . . 5217 1 509 . 1 1 58 58 ILE CD1 C 13 13.600 0.5 . 1 . . . . . . . . 5217 1 510 . 1 1 58 58 ILE HD11 H 1 0.958 0.04 . 1 . . . . . . . . 5217 1 511 . 1 1 58 58 ILE HD12 H 1 0.958 0.04 . 1 . . . . . . . . 5217 1 512 . 1 1 58 58 ILE HD13 H 1 0.958 0.04 . 1 . . . . . . . . 5217 1 513 . 1 1 58 58 ILE CG2 C 13 18.700 0.5 . 1 . . . . . . . . 5217 1 514 . 1 1 58 58 ILE HG21 H 1 0.880 0.04 . 1 . . . . . . . . 5217 1 515 . 1 1 58 58 ILE HG22 H 1 0.880 0.04 . 1 . . . . . . . . 5217 1 516 . 1 1 58 58 ILE HG23 H 1 0.880 0.04 . 1 . . . . . . . . 5217 1 517 . 1 1 58 58 ILE C C 13 179.599 0.5 . 1 . . . . . . . . 5217 1 518 . 1 1 59 59 ALA N N 15 116.806 0.5 . 1 . . . . . . . . 5217 1 519 . 1 1 59 59 ALA H H 1 7.994 0.04 . 1 . . . . . . . . 5217 1 520 . 1 1 59 59 ALA CA C 13 52.916 0.5 . 1 . . . . . . . . 5217 1 521 . 1 1 59 59 ALA HA H 1 3.886 0.04 . 1 . . . . . . . . 5217 1 522 . 1 1 59 59 ALA CB C 13 17.894 0.5 . 1 . . . . . . . . 5217 1 523 . 1 1 59 59 ALA HB1 H 1 1.270 0.04 . 1 . . . . . . . . 5217 1 524 . 1 1 59 59 ALA HB2 H 1 1.270 0.04 . 1 . . . . . . . . 5217 1 525 . 1 1 59 59 ALA HB3 H 1 1.270 0.04 . 1 . . . . . . . . 5217 1 526 . 1 1 59 59 ALA C C 13 176.571 0.5 . 1 . . . . . . . . 5217 1 527 . 1 1 60 60 LYS N N 15 115.965 0.5 . 1 . . . . . . . . 5217 1 528 . 1 1 60 60 LYS H H 1 7.037 0.04 . 1 . . . . . . . . 5217 1 529 . 1 1 60 60 LYS CA C 13 56.396 0.5 . 1 . . . . . . . . 5217 1 530 . 1 1 60 60 LYS HA H 1 4.164 0.04 . 1 . . . . . . . . 5217 1 531 . 1 1 60 60 LYS CB C 13 32.791 0.5 . 1 . . . . . . . . 5217 1 532 . 1 1 60 60 LYS HB3 H 1 1.949 0.04 . 2 . . . . . . . . 5217 1 533 . 1 1 60 60 LYS HB2 H 1 1.800 0.04 . 2 . . . . . . . . 5217 1 534 . 1 1 60 60 LYS CG C 13 29.300 0.5 . 1 . . . . . . . . 5217 1 535 . 1 1 60 60 LYS HG3 H 1 1.710 0.04 . 1 . . . . . . . . 5217 1 536 . 1 1 60 60 LYS HG2 H 1 1.710 0.04 . 1 . . . . . . . . 5217 1 537 . 1 1 60 60 LYS CD C 13 25.300 0.5 . 1 . . . . . . . . 5217 1 538 . 1 1 60 60 LYS HD3 H 1 1.515 0.04 . 2 . . . . . . . . 5217 1 539 . 1 1 60 60 LYS HD2 H 1 1.420 0.04 . 2 . . . . . . . . 5217 1 540 . 1 1 60 60 LYS CE C 13 42.300 0.5 . 1 . . . . . . . . 5217 1 541 . 1 1 60 60 LYS HE3 H 1 2.931 0.04 . 1 . . . . . . . . 5217 1 542 . 1 1 60 60 LYS HE2 H 1 2.931 0.04 . 1 . . . . . . . . 5217 1 543 . 1 1 60 60 LYS C C 13 177.126 0.5 . 1 . . . . . . . . 5217 1 544 . 1 1 61 61 VAL N N 15 124.962 0.5 . 1 . . . . . . . . 5217 1 545 . 1 1 61 61 VAL H H 1 7.544 0.04 . 1 . . . . . . . . 5217 1 546 . 1 1 61 61 VAL CA C 13 61.193 0.5 . 1 . . . . . . . . 5217 1 547 . 1 1 61 61 VAL HA H 1 3.417 0.04 . 1 . . . . . . . . 5217 1 548 . 1 1 61 61 VAL CB C 13 31.441 0.5 . 1 . . . . . . . . 5217 1 549 . 1 1 61 61 VAL HB H 1 2.053 0.04 . 1 . . . . . . . . 5217 1 550 . 1 1 61 61 VAL CG2 C 13 23.330 0.5 . 1 . . . . . . . . 5217 1 551 . 1 1 61 61 VAL HG21 H 1 0.826 0.04 . 2 . . . . . . . . 5217 1 552 . 1 1 61 61 VAL HG22 H 1 0.826 0.04 . 2 . . . . . . . . 5217 1 553 . 1 1 61 61 VAL HG23 H 1 0.826 0.04 . 2 . . . . . . . . 5217 1 554 . 1 1 61 61 VAL CG1 C 13 19.910 0.5 . 1 . . . . . . . . 5217 1 555 . 1 1 61 61 VAL HG11 H 1 0.600 0.04 . 2 . . . . . . . . 5217 1 556 . 1 1 61 61 VAL HG12 H 1 0.600 0.04 . 2 . . . . . . . . 5217 1 557 . 1 1 61 61 VAL HG13 H 1 0.600 0.04 . 2 . . . . . . . . 5217 1 558 . 1 1 61 61 VAL C C 13 177.450 0.5 . 1 . . . . . . . . 5217 1 559 . 1 1 62 62 PRO CA C 13 64.050 0.5 . 1 . . . . . . . . 5217 1 560 . 1 1 62 62 PRO HA H 1 4.400 0.04 . 1 . . . . . . . . 5217 1 561 . 1 1 62 62 PRO CB C 13 31.700 0.5 . 1 . . . . . . . . 5217 1 562 . 1 1 62 62 PRO HB3 H 1 2.220 0.04 . 2 . . . . . . . . 5217 1 563 . 1 1 62 62 PRO HB2 H 1 1.757 0.04 . 2 . . . . . . . . 5217 1 564 . 1 1 62 62 PRO CG C 13 27.800 0.5 . 1 . . . . . . . . 5217 1 565 . 1 1 62 62 PRO HG3 H 1 2.011 0.04 . 2 . . . . . . . . 5217 1 566 . 1 1 62 62 PRO HG2 H 1 1.887 0.04 . 2 . . . . . . . . 5217 1 567 . 1 1 62 62 PRO CD C 13 51.100 0.5 . 1 . . . . . . . . 5217 1 568 . 1 1 62 62 PRO HD3 H 1 3.644 0.04 . 2 . . . . . . . . 5217 1 569 . 1 1 62 62 PRO HD2 H 1 2.936 0.04 . 2 . . . . . . . . 5217 1 570 . 1 1 63 63 GLY N N 15 109.923 0.5 . 1 . . . . . . . . 5217 1 571 . 1 1 63 63 GLY H H 1 8.399 0.04 . 1 . . . . . . . . 5217 1 572 . 1 1 63 63 GLY CA C 13 45.224 0.5 . 1 . . . . . . . . 5217 1 573 . 1 1 63 63 GLY HA3 H 1 4.138 0.04 . 2 . . . . . . . . 5217 1 574 . 1 1 63 63 GLY HA2 H 1 3.648 0.04 . 2 . . . . . . . . 5217 1 575 . 1 1 63 63 GLY C C 13 176.742 0.5 . 1 . . . . . . . . 5217 1 576 . 1 1 64 64 ILE N N 15 121.746 0.5 . 1 . . . . . . . . 5217 1 577 . 1 1 64 64 ILE H H 1 7.658 0.04 . 1 . . . . . . . . 5217 1 578 . 1 1 64 64 ILE CA C 13 58.876 0.5 . 1 . . . . . . . . 5217 1 579 . 1 1 64 64 ILE HA H 1 4.168 0.04 . 1 . . . . . . . . 5217 1 580 . 1 1 64 64 ILE CB C 13 35.231 0.5 . 1 . . . . . . . . 5217 1 581 . 1 1 64 64 ILE HB H 1 2.379 0.04 . 1 . . . . . . . . 5217 1 582 . 1 1 64 64 ILE CG1 C 13 26.600 0.5 . 2 . . . . . . . . 5217 1 583 . 1 1 64 64 ILE HG13 H 1 1.215 0.04 . 1 . . . . . . . . 5217 1 584 . 1 1 64 64 ILE HG12 H 1 1.124 0.04 . 1 . . . . . . . . 5217 1 585 . 1 1 64 64 ILE CD1 C 13 9.930 0.5 . 1 . . . . . . . . 5217 1 586 . 1 1 64 64 ILE HD11 H 1 0.570 0.04 . 1 . . . . . . . . 5217 1 587 . 1 1 64 64 ILE HD12 H 1 0.570 0.04 . 1 . . . . . . . . 5217 1 588 . 1 1 64 64 ILE HD13 H 1 0.570 0.04 . 1 . . . . . . . . 5217 1 589 . 1 1 64 64 ILE CG2 C 13 17.300 0.5 . 1 . . . . . . . . 5217 1 590 . 1 1 64 64 ILE HG21 H 1 0.772 0.04 . 1 . . . . . . . . 5217 1 591 . 1 1 64 64 ILE HG22 H 1 0.772 0.04 . 1 . . . . . . . . 5217 1 592 . 1 1 64 64 ILE HG23 H 1 0.772 0.04 . 1 . . . . . . . . 5217 1 593 . 1 1 64 64 ILE C C 13 174.358 0.5 . 1 . . . . . . . . 5217 1 594 . 1 1 65 65 SER N N 15 121.391 0.5 . 1 . . . . . . . . 5217 1 595 . 1 1 65 65 SER H H 1 7.614 0.04 . 1 . . . . . . . . 5217 1 596 . 1 1 65 65 SER CA C 13 57.046 0.5 . 1 . . . . . . . . 5217 1 597 . 1 1 65 65 SER HA H 1 4.510 0.04 . 1 . . . . . . . . 5217 1 598 . 1 1 65 65 SER CB C 13 65.538 0.5 . 1 . . . . . . . . 5217 1 599 . 1 1 65 65 SER HB3 H 1 4.325 0.04 . 2 . . . . . . . . 5217 1 600 . 1 1 65 65 SER HB2 H 1 4.060 0.04 . 2 . . . . . . . . 5217 1 601 . 1 1 65 65 SER C C 13 173.958 0.5 . 1 . . . . . . . . 5217 1 602 . 1 1 66 66 GLN N N 15 121.071 0.5 . 1 . . . . . . . . 5217 1 603 . 1 1 66 66 GLN H H 1 8.924 0.04 . 1 . . . . . . . . 5217 1 604 . 1 1 66 66 GLN CA C 13 59.638 0.5 . 1 . . . . . . . . 5217 1 605 . 1 1 66 66 GLN HA H 1 3.803 0.04 . 1 . . . . . . . . 5217 1 606 . 1 1 66 66 GLN CB C 13 27.778 0.5 . 1 . . . . . . . . 5217 1 607 . 1 1 66 66 GLN HB3 H 1 2.210 0.04 . 1 . . . . . . . . 5217 1 608 . 1 1 66 66 GLN HB2 H 1 2.210 0.04 . 1 . . . . . . . . 5217 1 609 . 1 1 66 66 GLN CG C 13 32.200 0.5 . 1 . . . . . . . . 5217 1 610 . 1 1 66 66 GLN HG3 H 1 2.325 0.04 . 1 . . . . . . . . 5217 1 611 . 1 1 66 66 GLN HG2 H 1 2.325 0.04 . 1 . . . . . . . . 5217 1 612 . 1 1 66 66 GLN NE2 N 15 111.670 0.5 . 1 . . . . . . . . 5217 1 613 . 1 1 66 66 GLN HE21 H 1 7.754 0.04 . 2 . . . . . . . . 5217 1 614 . 1 1 66 66 GLN HE22 H 1 6.439 0.04 . 2 . . . . . . . . 5217 1 615 . 1 1 66 66 GLN C C 13 174.278 0.5 . 1 . . . . . . . . 5217 1 616 . 1 1 67 67 GLY N N 15 104.866 0.5 . 1 . . . . . . . . 5217 1 617 . 1 1 67 67 GLY H H 1 8.586 0.04 . 1 . . . . . . . . 5217 1 618 . 1 1 67 67 GLY CA C 13 46.765 0.5 . 1 . . . . . . . . 5217 1 619 . 1 1 67 67 GLY HA3 H 1 3.826 0.04 . 1 . . . . . . . . 5217 1 620 . 1 1 67 67 GLY HA2 H 1 3.826 0.04 . 1 . . . . . . . . 5217 1 621 . 1 1 67 67 GLY C C 13 178.092 0.5 . 1 . . . . . . . . 5217 1 622 . 1 1 68 68 LEU N N 15 124.593 0.5 . 1 . . . . . . . . 5217 1 623 . 1 1 68 68 LEU H H 1 7.810 0.04 . 1 . . . . . . . . 5217 1 624 . 1 1 68 68 LEU CA C 13 57.135 0.5 . 1 . . . . . . . . 5217 1 625 . 1 1 68 68 LEU HA H 1 4.249 0.04 . 1 . . . . . . . . 5217 1 626 . 1 1 68 68 LEU CB C 13 41.483 0.5 . 1 . . . . . . . . 5217 1 627 . 1 1 68 68 LEU HB3 H 1 1.806 0.04 . 2 . . . . . . . . 5217 1 628 . 1 1 68 68 LEU HB2 H 1 1.594 0.04 . 2 . . . . . . . . 5217 1 629 . 1 1 68 68 LEU CG C 13 26.500 0.5 . 1 . . . . . . . . 5217 1 630 . 1 1 68 68 LEU HG H 1 0.971 0.04 . 1 . . . . . . . . 5217 1 631 . 1 1 68 68 LEU CD1 C 13 23.100 0.5 . 1 . . . . . . . . 5217 1 632 . 1 1 68 68 LEU HD11 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 633 . 1 1 68 68 LEU HD12 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 634 . 1 1 68 68 LEU HD13 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 635 . 1 1 68 68 LEU CD2 C 13 23.100 0.5 . 1 . . . . . . . . 5217 1 636 . 1 1 68 68 LEU HD21 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 637 . 1 1 68 68 LEU HD22 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 638 . 1 1 68 68 LEU HD23 H 1 0.979 0.04 . 1 . . . . . . . . 5217 1 639 . 1 1 68 68 LEU C C 13 177.111 0.5 . 1 . . . . . . . . 5217 1 640 . 1 1 69 69 ALA N N 15 122.621 0.5 . 1 . . . . . . . . 5217 1 641 . 1 1 69 69 ALA H H 1 8.724 0.04 . 1 . . . . . . . . 5217 1 642 . 1 1 69 69 ALA CA C 13 55.696 0.5 . 1 . . . . . . . . 5217 1 643 . 1 1 69 69 ALA HA H 1 3.800 0.04 . 1 . . . . . . . . 5217 1 644 . 1 1 69 69 ALA CB C 13 18.667 0.5 . 1 . . . . . . . . 5217 1 645 . 1 1 69 69 ALA HB1 H 1 1.450 0.04 . 1 . . . . . . . . 5217 1 646 . 1 1 69 69 ALA HB2 H 1 1.450 0.04 . 1 . . . . . . . . 5217 1 647 . 1 1 69 69 ALA HB3 H 1 1.450 0.04 . 1 . . . . . . . . 5217 1 648 . 1 1 69 69 ALA C C 13 178.135 0.5 . 1 . . . . . . . . 5217 1 649 . 1 1 70 70 GLU N N 15 116.169 0.5 . 1 . . . . . . . . 5217 1 650 . 1 1 70 70 GLU H H 1 7.949 0.04 . 1 . . . . . . . . 5217 1 651 . 1 1 70 70 GLU CA C 13 59.919 0.5 . 1 . . . . . . . . 5217 1 652 . 1 1 70 70 GLU HA H 1 3.946 0.04 . 1 . . . . . . . . 5217 1 653 . 1 1 70 70 GLU CB C 13 29.729 0.5 . 1 . . . . . . . . 5217 1 654 . 1 1 70 70 GLU HB3 H 1 2.204 0.04 . 2 . . . . . . . . 5217 1 655 . 1 1 70 70 GLU HB2 H 1 2.180 0.04 . 2 . . . . . . . . 5217 1 656 . 1 1 70 70 GLU CG C 13 37.000 0.5 . 1 . . . . . . . . 5217 1 657 . 1 1 70 70 GLU HG3 H 1 2.586 0.04 . 2 . . . . . . . . 5217 1 658 . 1 1 70 70 GLU HG2 H 1 2.340 0.04 . 2 . . . . . . . . 5217 1 659 . 1 1 70 70 GLU C C 13 179.305 0.5 . 1 . . . . . . . . 5217 1 660 . 1 1 71 71 LYS N N 15 119.355 0.5 . 1 . . . . . . . . 5217 1 661 . 1 1 71 71 LYS H H 1 7.567 0.04 . 1 . . . . . . . . 5217 1 662 . 1 1 71 71 LYS CA C 13 59.648 0.5 . 1 . . . . . . . . 5217 1 663 . 1 1 71 71 LYS HA H 1 4.265 0.04 . 1 . . . . . . . . 5217 1 664 . 1 1 71 71 LYS CB C 13 32.672 0.5 . 1 . . . . . . . . 5217 1 665 . 1 1 71 71 LYS HB3 H 1 2.070 0.04 . 2 . . . . . . . . 5217 1 666 . 1 1 71 71 LYS HB2 H 1 2.040 0.04 . 2 . . . . . . . . 5217 1 667 . 1 1 71 71 LYS CG C 13 29.300 0.5 . 1 . . . . . . . . 5217 1 668 . 1 1 71 71 LYS HG3 H 1 1.688 0.04 . 2 . . . . . . . . 5217 1 669 . 1 1 71 71 LYS HG2 H 1 1.710 0.04 . 2 . . . . . . . . 5217 1 670 . 1 1 71 71 LYS CD C 13 24.800 0.5 . 1 . . . . . . . . 5217 1 671 . 1 1 71 71 LYS HD3 H 1 1.470 0.04 . 2 . . . . . . . . 5217 1 672 . 1 1 71 71 LYS HD2 H 1 1.656 0.04 . 2 . . . . . . . . 5217 1 673 . 1 1 71 71 LYS CE C 13 42.300 0.5 . 1 . . . . . . . . 5217 1 674 . 1 1 71 71 LYS HE3 H 1 2.983 0.04 . 1 . . . . . . . . 5217 1 675 . 1 1 71 71 LYS HE2 H 1 2.983 0.04 . 1 . . . . . . . . 5217 1 676 . 1 1 71 71 LYS C C 13 178.138 0.5 . 1 . . . . . . . . 5217 1 677 . 1 1 72 72 ILE N N 15 121.661 0.5 . 1 . . . . . . . . 5217 1 678 . 1 1 72 72 ILE H H 1 8.940 0.04 . 1 . . . . . . . . 5217 1 679 . 1 1 72 72 ILE CA C 13 65.640 0.5 . 1 . . . . . . . . 5217 1 680 . 1 1 72 72 ILE HA H 1 3.515 0.04 . 1 . . . . . . . . 5217 1 681 . 1 1 72 72 ILE CB C 13 38.370 0.5 . 1 . . . . . . . . 5217 1 682 . 1 1 72 72 ILE HB H 1 1.920 0.04 . 1 . . . . . . . . 5217 1 683 . 1 1 72 72 ILE CG1 C 13 29.500 0.5 . 2 . . . . . . . . 5217 1 684 . 1 1 72 72 ILE HG13 H 1 1.900 0.04 . 1 . . . . . . . . 5217 1 685 . 1 1 72 72 ILE HG12 H 1 0.800 0.04 . 1 . . . . . . . . 5217 1 686 . 1 1 72 72 ILE CD1 C 13 15.000 0.5 . 1 . . . . . . . . 5217 1 687 . 1 1 72 72 ILE HD11 H 1 0.720 0.04 . 1 . . . . . . . . 5217 1 688 . 1 1 72 72 ILE HD12 H 1 0.720 0.04 . 1 . . . . . . . . 5217 1 689 . 1 1 72 72 ILE HD13 H 1 0.720 0.04 . 1 . . . . . . . . 5217 1 690 . 1 1 72 72 ILE CG2 C 13 17.300 0.5 . 1 . . . . . . . . 5217 1 691 . 1 1 72 72 ILE HG21 H 1 0.830 0.04 . 1 . . . . . . . . 5217 1 692 . 1 1 72 72 ILE HG22 H 1 0.830 0.04 . 1 . . . . . . . . 5217 1 693 . 1 1 72 72 ILE HG23 H 1 0.830 0.04 . 1 . . . . . . . . 5217 1 694 . 1 1 72 72 ILE C C 13 180.448 0.5 . 1 . . . . . . . . 5217 1 695 . 1 1 73 73 PHE N N 15 119.403 0.5 . 1 . . . . . . . . 5217 1 696 . 1 1 73 73 PHE H H 1 8.515 0.04 . 1 . . . . . . . . 5217 1 697 . 1 1 73 73 PHE CA C 13 61.864 0.5 . 1 . . . . . . . . 5217 1 698 . 1 1 73 73 PHE HA H 1 3.864 0.04 . 1 . . . . . . . . 5217 1 699 . 1 1 73 73 PHE CB C 13 40.630 0.5 . 1 . . . . . . . . 5217 1 700 . 1 1 73 73 PHE HB3 H 1 3.062 0.04 . 2 . . . . . . . . 5217 1 701 . 1 1 73 73 PHE HB2 H 1 2.938 0.04 . 2 . . . . . . . . 5217 1 702 . 1 1 73 73 PHE HD1 H 1 6.493 0.04 . 1 . . . . . . . . 5217 1 703 . 1 1 73 73 PHE HE1 H 1 6.858 0.04 . 1 . . . . . . . . 5217 1 704 . 1 1 73 73 PHE HZ H 1 7.063 0.04 . 1 . . . . . . . . 5217 1 705 . 1 1 73 73 PHE HE2 H 1 6.858 0.04 . 1 . . . . . . . . 5217 1 706 . 1 1 73 73 PHE HD2 H 1 6.493 0.04 . 1 . . . . . . . . 5217 1 707 . 1 1 73 73 PHE C C 13 176.784 0.5 . 1 . . . . . . . . 5217 1 708 . 1 1 74 74 TRP N N 15 116.497 0.5 . 1 . . . . . . . . 5217 1 709 . 1 1 74 74 TRP H H 1 8.310 0.04 . 1 . . . . . . . . 5217 1 710 . 1 1 74 74 TRP CA C 13 60.100 0.5 . 1 . . . . . . . . 5217 1 711 . 1 1 74 74 TRP HA H 1 4.352 0.04 . 1 . . . . . . . . 5217 1 712 . 1 1 74 74 TRP CB C 13 29.300 0.5 . 1 . . . . . . . . 5217 1 713 . 1 1 74 74 TRP HB3 H 1 3.477 0.04 . 2 . . . . . . . . 5217 1 714 . 1 1 74 74 TRP HB2 H 1 3.357 0.04 . 2 . . . . . . . . 5217 1 715 . 1 1 74 74 TRP HD1 H 1 7.517 0.04 . 1 . . . . . . . . 5217 1 716 . 1 1 74 74 TRP NE1 N 15 129.057 0.5 . 1 . . . . . . . . 5217 1 717 . 1 1 74 74 TRP HE1 H 1 10.383 0.04 . 4 . . . . . . . . 5217 1 718 . 1 1 74 74 TRP HZ2 H 1 7.473 0.04 . 4 . . . . . . . . 5217 1 719 . 1 1 74 74 TRP HH2 H 1 7.285 0.04 . 1 . . . . . . . . 5217 1 720 . 1 1 74 74 TRP HZ3 H 1 7.181 0.04 . 4 . . . . . . . . 5217 1 721 . 1 1 74 74 TRP HE3 H 1 7.672 0.04 . 4 . . . . . . . . 5217 1 722 . 1 1 74 74 TRP C C 13 179.287 0.5 . 1 . . . . . . . . 5217 1 723 . 1 1 75 75 SER N N 15 116.497 0.5 . 1 . . . . . . . . 5217 1 724 . 1 1 75 75 SER H H 1 8.310 0.04 . 1 . . . . . . . . 5217 1 725 . 1 1 75 75 SER CA C 13 61.861 0.5 . 1 . . . . . . . . 5217 1 726 . 1 1 75 75 SER HA H 1 4.368 0.04 . 1 . . . . . . . . 5217 1 727 . 1 1 75 75 SER CB C 13 62.925 0.5 . 1 . . . . . . . . 5217 1 728 . 1 1 75 75 SER HB3 H 1 3.486 0.04 . 2 . . . . . . . . 5217 1 729 . 1 1 75 75 SER HB2 H 1 3.362 0.04 . 2 . . . . . . . . 5217 1 730 . 1 1 75 75 SER C C 13 177.553 0.5 . 1 . . . . . . . . 5217 1 731 . 1 1 76 76 LEU N N 15 119.018 0.5 . 1 . . . . . . . . 5217 1 732 . 1 1 76 76 LEU H H 1 7.382 0.04 . 1 . . . . . . . . 5217 1 733 . 1 1 76 76 LEU CA C 13 55.452 0.5 . 1 . . . . . . . . 5217 1 734 . 1 1 76 76 LEU HA H 1 4.198 0.04 . 1 . . . . . . . . 5217 1 735 . 1 1 76 76 LEU CB C 13 42.070 0.5 . 1 . . . . . . . . 5217 1 736 . 1 1 76 76 LEU HB3 H 1 1.712 0.04 . 2 . . . . . . . . 5217 1 737 . 1 1 76 76 LEU HB2 H 1 1.380 0.04 . 2 . . . . . . . . 5217 1 738 . 1 1 76 76 LEU CG C 13 26.400 0.5 . 1 . . . . . . . . 5217 1 739 . 1 1 76 76 LEU HG H 1 1.830 0.04 . 1 . . . . . . . . 5217 1 740 . 1 1 76 76 LEU CD1 C 13 22.700 0.5 . 1 . . . . . . . . 5217 1 741 . 1 1 76 76 LEU HD11 H 1 0.699 0.04 . 2 . . . . . . . . 5217 1 742 . 1 1 76 76 LEU HD12 H 1 0.699 0.04 . 2 . . . . . . . . 5217 1 743 . 1 1 76 76 LEU HD13 H 1 0.699 0.04 . 2 . . . . . . . . 5217 1 744 . 1 1 76 76 LEU CD2 C 13 26.600 0.5 . 1 . . . . . . . . 5217 1 745 . 1 1 76 76 LEU HD21 H 1 0.655 0.04 . 2 . . . . . . . . 5217 1 746 . 1 1 76 76 LEU HD22 H 1 0.655 0.04 . 2 . . . . . . . . 5217 1 747 . 1 1 76 76 LEU HD23 H 1 0.655 0.04 . 2 . . . . . . . . 5217 1 748 . 1 1 76 76 LEU C C 13 175.651 0.5 . 1 . . . . . . . . 5217 1 749 . 1 1 77 77 LYS N N 15 118.240 0.5 . 1 . . . . . . . . 5217 1 750 . 1 1 77 77 LYS H H 1 7.175 0.04 . 1 . . . . . . . . 5217 1 751 . 1 1 77 77 LYS CA C 13 55.748 0.5 . 1 . . . . . . . . 5217 1 752 . 1 1 77 77 LYS HA H 1 4.144 0.04 . 1 . . . . . . . . 5217 1 753 . 1 1 77 77 LYS CB C 13 32.718 0.5 . 1 . . . . . . . . 5217 1 754 . 1 1 77 77 LYS HB3 H 1 1.740 0.04 . 2 . . . . . . . . 5217 1 755 . 1 1 77 77 LYS HB2 H 1 1.596 0.04 . 2 . . . . . . . . 5217 1 756 . 1 1 77 77 LYS CG C 13 28.400 0.5 . 1 . . . . . . . . 5217 1 757 . 1 1 77 77 LYS HG3 H 1 1.319 0.04 . 1 . . . . . . . . 5217 1 758 . 1 1 77 77 LYS HG2 H 1 1.319 0.04 . 1 . . . . . . . . 5217 1 759 . 1 1 77 77 LYS CD C 13 24.200 0.5 . 1 . . . . . . . . 5217 1 760 . 1 1 77 77 LYS HD3 H 1 1.150 0.04 . 1 . . . . . . . . 5217 1 761 . 1 1 77 77 LYS HD2 H 1 1.150 0.04 . 1 . . . . . . . . 5217 1 762 . 1 1 77 77 LYS CE C 13 42.200 0.5 . 1 . . . . . . . . 5217 1 763 . 1 1 77 77 LYS HE3 H 1 2.610 0.04 . 2 . . . . . . . . 5217 1 764 . 1 1 77 77 LYS HE2 H 1 2.290 0.04 . 2 . . . . . . . . 5217 1 765 . 1 1 77 77 LYS C C 13 177.227 0.5 . 1 . . . . . . . . 5217 1 766 . 1 1 78 78 HIS N N 15 124.116 0.5 . 1 . . . . . . . . 5217 1 767 . 1 1 78 78 HIS H H 1 7.601 0.04 . 1 . . . . . . . . 5217 1 768 . 1 1 78 78 HIS CA C 13 57.214 0.5 . 1 . . . . . . . . 5217 1 769 . 1 1 78 78 HIS HA H 1 4.381 0.04 . 1 . . . . . . . . 5217 1 770 . 1 1 78 78 HIS CB C 13 30.397 0.5 . 1 . . . . . . . . 5217 1 771 . 1 1 78 78 HIS HB3 H 1 3.173 0.04 . 2 . . . . . . . . 5217 1 772 . 1 1 78 78 HIS HB2 H 1 2.796 0.04 . 2 . . . . . . . . 5217 1 773 . 1 1 78 78 HIS HD2 H 1 6.442 0.04 . 4 . . . . . . . . 5217 1 774 . 1 1 78 78 HIS HE1 H 1 7.762 0.04 . 4 . . . . . . . . 5217 1 775 . 1 1 78 78 HIS C C 13 175.548 0.5 . 1 . . . . . . . . 5217 1 stop_ save_