data_5920 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5920 _Entry.Title ; 1H, 13C and 15N backbone and side-chain chemical shift assignments of PrrA effector domain from R. sphaeroides ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-08-26 _Entry.Accession_date 2003-08-26 _Entry.Last_release_date 2003-12-19 _Entry.Original_release_date 2003-12-19 _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 Cedric Laguri . . . 5920 2 Mary Phillips-jones . K. . 5920 3 Mike Williamson . P. . 5920 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5920 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 548 5920 '13C chemical shifts' 344 5920 '15N chemical shifts' 89 5920 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 . . 2003-12-19 2003-08-26 original author . 5920 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5920 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14627811 _Citation.Full_citation . _Citation.Title ; Solution structure and DNA binding of the effector domain from the global regulator PrrA (RegA) from R. sphaeroides: insights into binding specificity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 23 _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 6778 _Citation.Page_last 6787 _Citation.Year 2003 _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 Cedric Laguri . . . 5920 1 2 Mary Phillips-jones . K. . 5920 1 3 Mike Williamson . P. . 5920 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PrrAC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PrrAC _Assembly.Entry_ID 5920 _Assembly.ID 1 _Assembly.Name 'PrrA 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 reported' _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 5920 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 PrrAC 1 $PrrAC . . . native . . . . . 5920 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 . PDB 1UMQ . . . . . . 5920 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PrrA C-terminal domain' system 5920 1 PrrAC abbreviation 5920 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding domain' 5920 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PrrAC _Entity.Sf_category entity _Entity.Sf_framecode PrrAC _Entity.Entry_ID 5920 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PrrA _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 MLAKGESLPPPPENPMSADR VRWEHIQRIYEMCDRNVSET ARRLNMHRRTLQRILAKRSP R ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1UMQ . "Solution Structure And Dna Binding Of The Effector Domain From The Global Regulator Prra(Rega) From R. Sphaeroides: Insights In" . . . . . 100.00 81 100.00 100.00 2.35e-50 . . . . 5920 1 2 no EMBL CAA54059 . "regA [Rhodobacter sphaeroides]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 3 no GB AAA16649 . "putative [Rhodobacter sphaeroides]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 4 no GB ABA77661 . "PrrA (RegA), Response regulator involved in oxygen regulation of photosynthesis genes [Rhodobacter sphaeroides 2.4.1]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 5 no GB ABN75289 . "two component transcriptional regulator, Fis family [Rhodobacter sphaeroides ATCC 17029]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 6 no GB ABP71845 . "two component transcriptional regulator, Fis family [Rhodobacter sphaeroides ATCC 17025]" . . . . . 75.31 184 98.36 100.00 2.07e-35 . . . . 5920 1 7 no GB ACM02772 . "Photosynthetic apparatus regulatory protein regA [Rhodobacter sphaeroides KD131]" . . . . . 75.31 167 98.36 100.00 2.21e-35 . . . . 5920 1 8 no REF WP_002722225 . "MULTISPECIES: chemotaxis protein CheY [Rhodobacter]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 9 no REF WP_011909904 . "chemotaxis protein CheY [Rhodobacter sphaeroides]" . . . . . 75.31 184 98.36 100.00 2.07e-35 . . . . 5920 1 10 no REF WP_015921751 . "chemotaxis protein CheY [Rhodobacter sphaeroides]" . . . . . 75.31 167 98.36 100.00 2.21e-35 . . . . 5920 1 11 no REF YP_001042061 . "two component Fis family transcriptional regulator [Rhodobacter sphaeroides ATCC 17029]" . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 12 no REF YP_001169150 . "two component Fis family transcriptional regulator [Rhodobacter sphaeroides ATCC 17025]" . . . . . 75.31 184 98.36 100.00 2.07e-35 . . . . 5920 1 13 no SP Q53228 . "RecName: Full=Photosynthetic apparatus regulatory protein RegA; AltName: Full=Response regulator PrrA [Rhodobacter sphaeroides " . . . . . 75.31 184 98.36 100.00 1.92e-35 . . . . 5920 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID PrrA common 5920 1 'PrrA or RegA' abbreviation 5920 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 . 5920 1 2 . GLY . 5920 1 3 . SER . 5920 1 4 . SER . 5920 1 5 . HIS . 5920 1 6 . HIS . 5920 1 7 . HIS . 5920 1 8 . HIS . 5920 1 9 . HIS . 5920 1 10 . HIS . 5920 1 11 . SER . 5920 1 12 . SER . 5920 1 13 . GLY . 5920 1 14 . LEU . 5920 1 15 . VAL . 5920 1 16 . PRO . 5920 1 17 . ARG . 5920 1 18 . GLY . 5920 1 19 . SER . 5920 1 20 . HIS . 5920 1 21 . MET . 5920 1 22 . LEU . 5920 1 23 . ALA . 5920 1 24 . LYS . 5920 1 25 . GLY . 5920 1 26 . GLU . 5920 1 27 . SER . 5920 1 28 . LEU . 5920 1 29 . PRO . 5920 1 30 . PRO . 5920 1 31 . PRO . 5920 1 32 . PRO . 5920 1 33 . GLU . 5920 1 34 . ASN . 5920 1 35 . PRO . 5920 1 36 . MET . 5920 1 37 . SER . 5920 1 38 . ALA . 5920 1 39 . ASP . 5920 1 40 . ARG . 5920 1 41 . VAL . 5920 1 42 . ARG . 5920 1 43 . TRP . 5920 1 44 . GLU . 5920 1 45 . HIS . 5920 1 46 . ILE . 5920 1 47 . GLN . 5920 1 48 . ARG . 5920 1 49 . ILE . 5920 1 50 . TYR . 5920 1 51 . GLU . 5920 1 52 . MET . 5920 1 53 . CYS . 5920 1 54 . ASP . 5920 1 55 . ARG . 5920 1 56 . ASN . 5920 1 57 . VAL . 5920 1 58 . SER . 5920 1 59 . GLU . 5920 1 60 . THR . 5920 1 61 . ALA . 5920 1 62 . ARG . 5920 1 63 . ARG . 5920 1 64 . LEU . 5920 1 65 . ASN . 5920 1 66 . MET . 5920 1 67 . HIS . 5920 1 68 . ARG . 5920 1 69 . ARG . 5920 1 70 . THR . 5920 1 71 . LEU . 5920 1 72 . GLN . 5920 1 73 . ARG . 5920 1 74 . ILE . 5920 1 75 . LEU . 5920 1 76 . ALA . 5920 1 77 . LYS . 5920 1 78 . ARG . 5920 1 79 . SER . 5920 1 80 . PRO . 5920 1 81 . ARG . 5920 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 5920 1 . GLY 2 2 5920 1 . SER 3 3 5920 1 . SER 4 4 5920 1 . HIS 5 5 5920 1 . HIS 6 6 5920 1 . HIS 7 7 5920 1 . HIS 8 8 5920 1 . HIS 9 9 5920 1 . HIS 10 10 5920 1 . SER 11 11 5920 1 . SER 12 12 5920 1 . GLY 13 13 5920 1 . LEU 14 14 5920 1 . VAL 15 15 5920 1 . PRO 16 16 5920 1 . ARG 17 17 5920 1 . GLY 18 18 5920 1 . SER 19 19 5920 1 . HIS 20 20 5920 1 . MET 21 21 5920 1 . LEU 22 22 5920 1 . ALA 23 23 5920 1 . LYS 24 24 5920 1 . GLY 25 25 5920 1 . GLU 26 26 5920 1 . SER 27 27 5920 1 . LEU 28 28 5920 1 . PRO 29 29 5920 1 . PRO 30 30 5920 1 . PRO 31 31 5920 1 . PRO 32 32 5920 1 . GLU 33 33 5920 1 . ASN 34 34 5920 1 . PRO 35 35 5920 1 . MET 36 36 5920 1 . SER 37 37 5920 1 . ALA 38 38 5920 1 . ASP 39 39 5920 1 . ARG 40 40 5920 1 . VAL 41 41 5920 1 . ARG 42 42 5920 1 . TRP 43 43 5920 1 . GLU 44 44 5920 1 . HIS 45 45 5920 1 . ILE 46 46 5920 1 . GLN 47 47 5920 1 . ARG 48 48 5920 1 . ILE 49 49 5920 1 . TYR 50 50 5920 1 . GLU 51 51 5920 1 . MET 52 52 5920 1 . CYS 53 53 5920 1 . ASP 54 54 5920 1 . ARG 55 55 5920 1 . ASN 56 56 5920 1 . VAL 57 57 5920 1 . SER 58 58 5920 1 . GLU 59 59 5920 1 . THR 60 60 5920 1 . ALA 61 61 5920 1 . ARG 62 62 5920 1 . ARG 63 63 5920 1 . LEU 64 64 5920 1 . ASN 65 65 5920 1 . MET 66 66 5920 1 . HIS 67 67 5920 1 . ARG 68 68 5920 1 . ARG 69 69 5920 1 . THR 70 70 5920 1 . LEU 71 71 5920 1 . GLN 72 72 5920 1 . ARG 73 73 5920 1 . ILE 74 74 5920 1 . LEU 75 75 5920 1 . ALA 76 76 5920 1 . LYS 77 77 5920 1 . ARG 78 78 5920 1 . SER 79 79 5920 1 . PRO 80 80 5920 1 . ARG 81 81 5920 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 5920 _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 $PrrAC . 1063 . . 'Rhodobacter sphaeroides' 'Rhodobacter sphaeroides' . . Eubacteria . Rhodobacter sphaeroides . . . . . . . . . . . . . . . . . . . . . 5920 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 5920 _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 $PrrAC . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . PET14a . . . . . . 5920 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5920 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PrrA '[U-95% 13C; U-95% 15N]' . . 1 $PrrAC . . 1.0 . . mM . . . . 5920 1 2 'ammonium sulfate' . . . . . . . 200 . . mM . . . . 5920 1 3 NaCl . . . . . . . 50 . . mM . . . . 5920 1 4 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5920 1 5 DTT . . . . . . . 10 . . mM . . . . 5920 1 stop_ save_ ####################### # Sample conditions # ####################### save_Standard_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Standard_condition _Sample_condition_list.Entry_ID 5920 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 5920 1 temperature 275 0.5 K 5920 1 'ionic strength' 0.6 . M 5920 1 stop_ save_ ############################ # Computer software used # ############################ save_felix _Software.Sf_category software _Software.Sf_framecode felix _Software.Entry_ID 5920 _Software.ID 1 _Software.Name felix _Software.Version 2000 _Software.Details . 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 5920 _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 5920 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5920 _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 . . . 5920 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 5920 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 5920 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5920 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5920 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5920 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5920 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5920 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5920 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 2 2 GLY N N 15 111.265 0.1 . 1 . . . . . . . . 5920 1 2 . 1 1 2 2 GLY H H 1 8.7404 0.02 . 1 . . . . . . . . 5920 1 3 . 1 1 2 2 GLY C C 13 174.622 0.1 . 1 . . . . . . . . 5920 1 4 . 1 1 2 2 GLY CA C 13 44.8614 0.1 . 1 . . . . . . . . 5920 1 5 . 1 1 2 2 GLY HA2 H 1 4.0785 0.02 . 1 . . . . . . . . 5920 1 6 . 1 1 2 2 GLY HA3 H 1 4.0785 0.02 . 1 . . . . . . . . 5920 1 7 . 1 1 3 3 SER N N 15 115.954 0.1 . 1 . . . . . . . . 5920 1 8 . 1 1 3 3 SER H H 1 8.4674 0.02 . 1 . . . . . . . . 5920 1 9 . 1 1 3 3 SER C C 13 174.677 0.1 . 1 . . . . . . . . 5920 1 10 . 1 1 3 3 SER CA C 13 58.1934 0.1 . 1 . . . . . . . . 5920 1 11 . 1 1 3 3 SER HA H 1 4.5004 0.02 . 1 . . . . . . . . 5920 1 12 . 1 1 3 3 SER CB C 13 63.5469 0.1 . 1 . . . . . . . . 5920 1 13 . 1 1 3 3 SER HB2 H 1 3.9095 0.02 . 1 . . . . . . . . 5920 1 14 . 1 1 3 3 SER HB3 H 1 3.9095 0.02 . 1 . . . . . . . . 5920 1 15 . 1 1 4 4 SER N N 15 118.179 0.1 . 1 . . . . . . . . 5920 1 16 . 1 1 4 4 SER H H 1 8.6534 0.02 . 1 . . . . . . . . 5920 1 17 . 1 1 4 4 SER C C 13 174.348 0.1 . 1 . . . . . . . . 5920 1 18 . 1 1 4 4 SER CA C 13 58.2044 0.1 . 1 . . . . . . . . 5920 1 19 . 1 1 4 4 SER HA H 1 4.4057 0.02 . 1 . . . . . . . . 5920 1 20 . 1 1 4 4 SER CB C 13 63.3309 0.1 . 1 . . . . . . . . 5920 1 21 . 1 1 4 4 SER HB2 H 1 3.8191 0.02 . 1 . . . . . . . . 5920 1 22 . 1 1 4 4 SER HB3 H 1 3.8191 0.02 . 1 . . . . . . . . 5920 1 23 . 1 1 5 5 HIS N N 15 120.224 0.1 . 1 . . . . . . . . 5920 1 24 . 1 1 5 5 HIS H H 1 8.6074 0.02 . 1 . . . . . . . . 5920 1 25 . 1 1 5 5 HIS C C 13 174.282 0.1 . 1 . . . . . . . . 5920 1 26 . 1 1 5 5 HIS CA C 13 55.1344 0.1 . 1 . . . . . . . . 5920 1 27 . 1 1 5 5 HIS HA H 1 4.6596 0.02 . 1 . . . . . . . . 5920 1 28 . 1 1 5 5 HIS CB C 13 28.9534 0.1 . 1 . . . . . . . . 5920 1 29 . 1 1 5 5 HIS HB2 H 1 3.0738 0.02 . 2 . . . . . . . . 5920 1 30 . 1 1 5 5 HIS HB3 H 1 3.1833 0.02 . 2 . . . . . . . . 5920 1 31 . 1 1 5 5 HIS CD2 C 13 120.071 0.1 . 1 . . . . . . . . 5920 1 32 . 1 1 5 5 HIS HD2 H 1 7.2414 0.02 . 1 . . . . . . . . 5920 1 33 . 1 1 5 5 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 34 . 1 1 5 5 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 35 . 1 1 6 6 HIS N N 15 119.818 0.1 . 1 . . . . . . . . 5920 1 36 . 1 1 6 6 HIS H H 1 8.6664 0.02 . 1 . . . . . . . . 5920 1 37 . 1 1 6 6 HIS C C 13 174.313 0.1 . 1 . . . . . . . . 5920 1 38 . 1 1 6 6 HIS CA C 13 55.1699 0.1 . 1 . . . . . . . . 5920 1 39 . 1 1 6 6 HIS HA H 1 4.6593 0.02 . 1 . . . . . . . . 5920 1 40 . 1 1 6 6 HIS CB C 13 29.0739 0.1 . 1 . . . . . . . . 5920 1 41 . 1 1 6 6 HIS HB2 H 1 3.0826 0.02 . 2 . . . . . . . . 5920 1 42 . 1 1 6 6 HIS HB3 H 1 3.1884 0.02 . 2 . . . . . . . . 5920 1 43 . 1 1 6 6 HIS CD2 C 13 120.071 0.1 . 1 . . . . . . . . 5920 1 44 . 1 1 6 6 HIS HD2 H 1 7.2414 0.02 . 1 . . . . . . . . 5920 1 45 . 1 1 6 6 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 46 . 1 1 6 6 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 47 . 1 1 7 7 HIS N N 15 120.307 0.1 . 1 . . . . . . . . 5920 1 48 . 1 1 7 7 HIS H H 1 8.8314 0.02 . 1 . . . . . . . . 5920 1 49 . 1 1 7 7 HIS C C 13 174.388 0.1 . 1 . . . . . . . . 5920 1 50 . 1 1 7 7 HIS CA C 13 55.2464 0.1 . 1 . . . . . . . . 5920 1 51 . 1 1 7 7 HIS HA H 1 4.6593 0.02 . 1 . . . . . . . . 5920 1 52 . 1 1 7 7 HIS CB C 13 29.0929 0.1 . 1 . . . . . . . . 5920 1 53 . 1 1 7 7 HIS HB2 H 1 3.1082 0.02 . 2 . . . . . . . . 5920 1 54 . 1 1 7 7 HIS HB3 H 1 3.1935 0.02 . 2 . . . . . . . . 5920 1 55 . 1 1 7 7 HIS CD2 C 13 120.071 0.1 . 1 . . . . . . . . 5920 1 56 . 1 1 7 7 HIS HD2 H 1 7.2414 0.02 . 1 . . . . . . . . 5920 1 57 . 1 1 7 7 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 58 . 1 1 7 7 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 59 . 1 1 8 8 HIS N N 15 120.526 0.1 . 1 . . . . . . . . 5920 1 60 . 1 1 8 8 HIS H H 1 8.8824 0.02 . 1 . . . . . . . . 5920 1 61 . 1 1 8 8 HIS C C 13 174.449 0.1 . 1 . . . . . . . . 5920 1 62 . 1 1 8 8 HIS CA C 13 55.3029 0.1 . 1 . . . . . . . . 5920 1 63 . 1 1 8 8 HIS HA H 1 4.6628 0.02 . 1 . . . . . . . . 5920 1 64 . 1 1 8 8 HIS CB C 13 29.1384 0.1 . 1 . . . . . . . . 5920 1 65 . 1 1 8 8 HIS HB2 H 1 3.0811 0.02 . 2 . . . . . . . . 5920 1 66 . 1 1 8 8 HIS HB3 H 1 3.1899 0.02 . 2 . . . . . . . . 5920 1 67 . 1 1 8 8 HIS CD2 C 13 120.071 0.1 . 1 . . . . . . . . 5920 1 68 . 1 1 8 8 HIS HD2 H 1 7.2414 0.02 . 1 . . . . . . . . 5920 1 69 . 1 1 8 8 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 70 . 1 1 8 8 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 71 . 1 1 9 9 HIS N N 15 120.785 0.1 . 1 . . . . . . . . 5920 1 72 . 1 1 9 9 HIS H H 1 8.9114 0.02 . 1 . . . . . . . . 5920 1 73 . 1 1 9 9 HIS C C 13 174.507 0.1 . 1 . . . . . . . . 5920 1 74 . 1 1 9 9 HIS CA C 13 55.3884 0.1 . 1 . . . . . . . . 5920 1 75 . 1 1 9 9 HIS HA H 1 4.6628 0.02 . 1 . . . . . . . . 5920 1 76 . 1 1 9 9 HIS CB C 13 29.1494 0.1 . 1 . . . . . . . . 5920 1 77 . 1 1 9 9 HIS HB2 H 1 3.0811 0.02 . 2 . . . . . . . . 5920 1 78 . 1 1 9 9 HIS HB3 H 1 3.1899 0.02 . 2 . . . . . . . . 5920 1 79 . 1 1 9 9 HIS CD2 C 13 120.071 0.1 . 1 . . . . . . . . 5920 1 80 . 1 1 9 9 HIS HD2 H 1 7.2414 0.02 . 1 . . . . . . . . 5920 1 81 . 1 1 9 9 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 82 . 1 1 9 9 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 83 . 1 1 10 10 HIS N N 15 121.309 0.1 . 1 . . . . . . . . 5920 1 84 . 1 1 10 10 HIS H H 1 8.9204 0.02 . 1 . . . . . . . . 5920 1 85 . 1 1 10 10 HIS C C 13 174.653 0.1 . 1 . . . . . . . . 5920 1 86 . 1 1 10 10 HIS CA C 13 55.4049 0.1 . 1 . . . . . . . . 5920 1 87 . 1 1 10 10 HIS HA H 1 4.7188 0.02 . 1 . . . . . . . . 5920 1 88 . 1 1 10 10 HIS CB C 13 29.1954 0.1 . 1 . . . . . . . . 5920 1 89 . 1 1 10 10 HIS HB2 H 1 3.2952 0.02 . 1 . . . . . . . . 5920 1 90 . 1 1 10 10 HIS HB3 H 1 3.2952 0.02 . 1 . . . . . . . . 5920 1 91 . 1 1 10 10 HIS CD2 C 13 120.251 0.1 . 1 . . . . . . . . 5920 1 92 . 1 1 10 10 HIS HD2 H 1 7.2914 0.02 . 1 . . . . . . . . 5920 1 93 . 1 1 10 10 HIS CE1 C 13 136.721 0.1 . 1 . . . . . . . . 5920 1 94 . 1 1 10 10 HIS HE1 H 1 8.5293 0.02 . 1 . . . . . . . . 5920 1 95 . 1 1 11 11 SER N N 15 118.335 0.1 . 1 . . . . . . . . 5920 1 96 . 1 1 11 11 SER H H 1 8.7434 0.02 . 1 . . . . . . . . 5920 1 97 . 1 1 11 11 SER C C 13 174.708 0.1 . 1 . . . . . . . . 5920 1 98 . 1 1 11 11 SER CA C 13 58.2244 0.1 . 1 . . . . . . . . 5920 1 99 . 1 1 11 11 SER HA H 1 4.5269 0.02 . 1 . . . . . . . . 5920 1 100 . 1 1 11 11 SER CB C 13 63.4829 0.1 . 1 . . . . . . . . 5920 1 101 . 1 1 11 11 SER HB2 H 1 3.8992 0.02 . 1 . . . . . . . . 5920 1 102 . 1 1 11 11 SER HB3 H 1 3.8992 0.02 . 1 . . . . . . . . 5920 1 103 . 1 1 12 12 SER N N 15 118.717 0.1 . 1 . . . . . . . . 5920 1 104 . 1 1 12 12 SER H H 1 8.7164 0.02 . 1 . . . . . . . . 5920 1 105 . 1 1 12 12 SER C C 13 175.08 0.1 . 1 . . . . . . . . 5920 1 106 . 1 1 12 12 SER CA C 13 58.4534 0.1 . 1 . . . . . . . . 5920 1 107 . 1 1 12 12 SER HA H 1 4.4839 0.02 . 1 . . . . . . . . 5920 1 108 . 1 1 12 12 SER CB C 13 63.5059 0.1 . 1 . . . . . . . . 5920 1 109 . 1 1 12 12 SER HB2 H 1 3.921 0.02 . 1 . . . . . . . . 5920 1 110 . 1 1 12 12 SER HB3 H 1 3.921 0.02 . 1 . . . . . . . . 5920 1 111 . 1 1 13 13 GLY N N 15 110.917 0.1 . 1 . . . . . . . . 5920 1 112 . 1 1 13 13 GLY H H 1 8.5584 0.02 . 1 . . . . . . . . 5920 1 113 . 1 1 13 13 GLY C C 13 173.926 0.1 . 1 . . . . . . . . 5920 1 114 . 1 1 13 13 GLY CA C 13 45.0054 0.1 . 1 . . . . . . . . 5920 1 115 . 1 1 13 13 GLY HA2 H 1 3.9813 0.02 . 1 . . . . . . . . 5920 1 116 . 1 1 13 13 GLY HA3 H 1 3.9813 0.02 . 1 . . . . . . . . 5920 1 117 . 1 1 14 14 LEU N N 15 121.656 0.1 . 1 . . . . . . . . 5920 1 118 . 1 1 14 14 LEU H H 1 8.2164 0.02 . 1 . . . . . . . . 5920 1 119 . 1 1 14 14 LEU C C 13 177.316 0.1 . 1 . . . . . . . . 5920 1 120 . 1 1 14 14 LEU CA C 13 54.8549 0.1 . 1 . . . . . . . . 5920 1 121 . 1 1 14 14 LEU HA H 1 4.3506 0.02 . 1 . . . . . . . . 5920 1 122 . 1 1 14 14 LEU CB C 13 42.1689 0.1 . 1 . . . . . . . . 5920 1 123 . 1 1 14 14 LEU HB2 H 1 1.5594 0.02 . 2 . . . . . . . . 5920 1 124 . 1 1 14 14 LEU HB3 H 1 1.6343 0.02 . 2 . . . . . . . . 5920 1 125 . 1 1 14 14 LEU CG C 13 26.7818 0.1 . 1 . . . . . . . . 5920 1 126 . 1 1 14 14 LEU HG H 1 1.5578 0.02 . 1 . . . . . . . . 5920 1 127 . 1 1 14 14 LEU CD1 C 13 24.6304 0.1 . 2 . . . . . . . . 5920 1 128 . 1 1 14 14 LEU HD11 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 129 . 1 1 14 14 LEU HD12 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 130 . 1 1 14 14 LEU HD13 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 131 . 1 1 14 14 LEU CD2 C 13 23.1165 0.1 . 2 . . . . . . . . 5920 1 132 . 1 1 14 14 LEU HD21 H 1 0.8524 0.02 . 2 . . . . . . . . 5920 1 133 . 1 1 14 14 LEU HD22 H 1 0.8524 0.02 . 2 . . . . . . . . 5920 1 134 . 1 1 14 14 LEU HD23 H 1 0.8524 0.02 . 2 . . . . . . . . 5920 1 135 . 1 1 15 15 VAL N N 15 123.214 0.1 . 1 . . . . . . . . 5920 1 136 . 1 1 15 15 VAL H H 1 8.2934 0.02 . 1 . . . . . . . . 5920 1 137 . 1 1 15 15 VAL C C 13 174.372 0.1 . 1 . . . . . . . . 5920 1 138 . 1 1 15 15 VAL CA C 13 59.6124 0.1 . 1 . . . . . . . . 5920 1 139 . 1 1 15 15 VAL HA H 1 4.4148 0.02 . 1 . . . . . . . . 5920 1 140 . 1 1 15 15 VAL CB C 13 32.5894 0.1 . 1 . . . . . . . . 5920 1 141 . 1 1 15 15 VAL HB H 1 2.0651 0.02 . 1 . . . . . . . . 5920 1 142 . 1 1 15 15 VAL CG1 C 13 20.5347 0.1 . 1 . . . . . . . . 5920 1 143 . 1 1 15 15 VAL HG11 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 144 . 1 1 15 15 VAL HG12 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 145 . 1 1 15 15 VAL HG13 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 146 . 1 1 15 15 VAL CG2 C 13 20.5347 0.1 . 1 . . . . . . . . 5920 1 147 . 1 1 15 15 VAL HG21 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 148 . 1 1 15 15 VAL HG22 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 149 . 1 1 15 15 VAL HG23 H 1 0.9515 0.02 . 1 . . . . . . . . 5920 1 150 . 1 1 16 16 PRO C C 13 176.961 0.1 . 1 . . . . . . . . 5920 1 151 . 1 1 16 16 PRO CA C 13 62.8434 0.1 . 1 . . . . . . . . 5920 1 152 . 1 1 16 16 PRO HA H 1 4.4239 0.02 . 1 . . . . . . . . 5920 1 153 . 1 1 16 16 PRO CB C 13 31.9234 0.1 . 1 . . . . . . . . 5920 1 154 . 1 1 16 16 PRO HB2 H 1 1.8846 0.02 . 2 . . . . . . . . 5920 1 155 . 1 1 16 16 PRO HB3 H 1 2.3137 0.02 . 2 . . . . . . . . 5920 1 156 . 1 1 16 16 PRO CG C 13 27.3306 0.1 . 1 . . . . . . . . 5920 1 157 . 1 1 16 16 PRO HG2 H 1 1.9639 0.02 . 2 . . . . . . . . 5920 1 158 . 1 1 16 16 PRO HG3 H 1 2.0336 0.02 . 2 . . . . . . . . 5920 1 159 . 1 1 16 16 PRO CD C 13 50.4855 0.1 . 1 . . . . . . . . 5920 1 160 . 1 1 16 16 PRO HD2 H 1 3.6678 0.02 . 2 . . . . . . . . 5920 1 161 . 1 1 16 16 PRO HD3 H 1 3.8961 0.02 . 2 . . . . . . . . 5920 1 162 . 1 1 17 17 ARG N N 15 122.517 0.1 . 1 . . . . . . . . 5920 1 163 . 1 1 17 17 ARG H H 1 8.6874 0.02 . 1 . . . . . . . . 5920 1 164 . 1 1 17 17 ARG C C 13 177.228 0.1 . 1 . . . . . . . . 5920 1 165 . 1 1 17 17 ARG CA C 13 56.2374 0.1 . 1 . . . . . . . . 5920 1 166 . 1 1 17 17 ARG HA H 1 4.3184 0.02 . 1 . . . . . . . . 5920 1 167 . 1 1 17 17 ARG CB C 13 30.7199 0.1 . 1 . . . . . . . . 5920 1 168 . 1 1 17 17 ARG HB2 H 1 1.8743 0.02 . 2 . . . . . . . . 5920 1 169 . 1 1 17 17 ARG HB3 H 1 1.8309 0.02 . 2 . . . . . . . . 5920 1 170 . 1 1 17 17 ARG CG C 13 26.9125 0.1 . 1 . . . . . . . . 5920 1 171 . 1 1 17 17 ARG HG2 H 1 1.7211 0.02 . 1 . . . . . . . . 5920 1 172 . 1 1 17 17 ARG HG3 H 1 1.7211 0.02 . 1 . . . . . . . . 5920 1 173 . 1 1 17 17 ARG CD C 13 43.1737 0.1 . 1 . . . . . . . . 5920 1 174 . 1 1 17 17 ARG HD2 H 1 3.2226 0.02 . 1 . . . . . . . . 5920 1 175 . 1 1 17 17 ARG HD3 H 1 3.2226 0.02 . 1 . . . . . . . . 5920 1 176 . 1 1 18 18 GLY N N 15 110.701 0.1 . 1 . . . . . . . . 5920 1 177 . 1 1 18 18 GLY H H 1 8.6914 0.02 . 1 . . . . . . . . 5920 1 178 . 1 1 18 18 GLY C C 13 174.342 0.1 . 1 . . . . . . . . 5920 1 179 . 1 1 18 18 GLY CA C 13 45.0529 0.1 . 1 . . . . . . . . 5920 1 180 . 1 1 18 18 GLY HA2 H 1 3.9881 0.02 . 1 . . . . . . . . 5920 1 181 . 1 1 18 18 GLY HA3 H 1 3.9881 0.02 . 1 . . . . . . . . 5920 1 182 . 1 1 19 19 SER N N 15 115.776 0.1 . 1 . . . . . . . . 5920 1 183 . 1 1 19 19 SER H H 1 8.3654 0.02 . 1 . . . . . . . . 5920 1 184 . 1 1 19 19 SER C C 13 174.658 0.1 . 1 . . . . . . . . 5920 1 185 . 1 1 19 19 SER CA C 13 58.3739 0.1 . 1 . . . . . . . . 5920 1 186 . 1 1 19 19 SER HA H 1 4.4014 0.02 . 1 . . . . . . . . 5920 1 187 . 1 1 19 19 SER CB C 13 63.4014 0.1 . 1 . . . . . . . . 5920 1 188 . 1 1 19 19 SER HB2 H 1 3.8173 0.02 . 1 . . . . . . . . 5920 1 189 . 1 1 19 19 SER HB3 H 1 3.8173 0.02 . 1 . . . . . . . . 5920 1 190 . 1 1 20 20 HIS N N 15 120.601 0.1 . 1 . . . . . . . . 5920 1 191 . 1 1 20 20 HIS H H 1 8.7124 0.02 . 1 . . . . . . . . 5920 1 192 . 1 1 20 20 HIS C C 13 174.506 0.1 . 1 . . . . . . . . 5920 1 193 . 1 1 20 20 HIS CA C 13 55.3734 0.1 . 1 . . . . . . . . 5920 1 194 . 1 1 20 20 HIS HA H 1 4.71888 0.02 . 1 . . . . . . . . 5920 1 195 . 1 1 20 20 HIS CB C 13 28.9299 0.1 . 1 . . . . . . . . 5920 1 196 . 1 1 20 20 HIS HB2 H 1 3.1935 0.02 . 2 . . . . . . . . 5920 1 197 . 1 1 20 20 HIS HB3 H 1 3.2862 0.02 . 2 . . . . . . . . 5920 1 198 . 1 1 21 21 MET N N 15 121.531 0.1 . 1 . . . . . . . . 5920 1 199 . 1 1 21 21 MET H H 1 8.4404 0.02 . 1 . . . . . . . . 5920 1 200 . 1 1 21 21 MET C C 13 176.071 0.1 . 1 . . . . . . . . 5920 1 201 . 1 1 21 21 MET CA C 13 55.3484 0.1 . 1 . . . . . . . . 5920 1 202 . 1 1 21 21 MET HA H 1 4.4268 0.02 . 1 . . . . . . . . 5920 1 203 . 1 1 21 21 MET CB C 13 32.5414 0.1 . 1 . . . . . . . . 5920 1 204 . 1 1 21 21 MET HB2 H 1 1.993 0.02 . 2 . . . . . . . . 5920 1 205 . 1 1 21 21 MET HB3 H 1 2.0534 0.02 . 2 . . . . . . . . 5920 1 206 . 1 1 21 21 MET CG C 13 31.7975 0.1 . 1 . . . . . . . . 5920 1 207 . 1 1 21 21 MET HG2 H 1 2.4997 0.02 . 2 . . . . . . . . 5920 1 208 . 1 1 21 21 MET HG3 H 1 2.5635 0.02 . 2 . . . . . . . . 5920 1 209 . 1 1 22 22 LEU N N 15 123.907 0.1 . 1 . . . . . . . . 5920 1 210 . 1 1 22 22 LEU H H 1 8.3674 0.02 . 1 . . . . . . . . 5920 1 211 . 1 1 22 22 LEU C C 13 177.064 0.1 . 1 . . . . . . . . 5920 1 212 . 1 1 22 22 LEU CA C 13 54.7459 0.1 . 1 . . . . . . . . 5920 1 213 . 1 1 22 22 LEU HA H 1 4.3506 0.02 . 1 . . . . . . . . 5920 1 214 . 1 1 22 22 LEU CB C 13 42.1739 0.1 . 1 . . . . . . . . 5920 1 215 . 1 1 22 22 LEU HB2 H 1 1.5578 0.02 . 2 . . . . . . . . 5920 1 216 . 1 1 22 22 LEU HB3 H 1 1.6332 0.02 . 2 . . . . . . . . 5920 1 217 . 1 1 22 22 LEU CG C 13 26.8388 0.1 . 1 . . . . . . . . 5920 1 218 . 1 1 22 22 LEU HG H 1 1.6343 0.02 . 1 . . . . . . . . 5920 1 219 . 1 1 22 22 LEU CD1 C 13 24.7112 0.1 . 2 . . . . . . . . 5920 1 220 . 1 1 22 22 LEU HD11 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 221 . 1 1 22 22 LEU HD12 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 222 . 1 1 22 22 LEU HD13 H 1 0.9174 0.02 . 2 . . . . . . . . 5920 1 223 . 1 1 22 22 LEU CD2 C 13 23.1417 0.1 . 2 . . . . . . . . 5920 1 224 . 1 1 22 22 LEU HD21 H 1 0.8691 0.02 . 2 . . . . . . . . 5920 1 225 . 1 1 22 22 LEU HD22 H 1 0.8691 0.02 . 2 . . . . . . . . 5920 1 226 . 1 1 22 22 LEU HD23 H 1 0.8691 0.02 . 2 . . . . . . . . 5920 1 227 . 1 1 23 23 ALA N N 15 125.745 0.1 . 1 . . . . . . . . 5920 1 228 . 1 1 23 23 ALA H H 1 8.4654 0.02 . 1 . . . . . . . . 5920 1 229 . 1 1 23 23 ALA C C 13 177.723 0.1 . 1 . . . . . . . . 5920 1 230 . 1 1 23 23 ALA CA C 13 51.8919 0.1 . 1 . . . . . . . . 5920 1 231 . 1 1 23 23 ALA HA H 1 4.3214 0.02 . 1 . . . . . . . . 5920 1 232 . 1 1 23 23 ALA CB C 13 19.1884 0.1 . 1 . . . . . . . . 5920 1 233 . 1 1 23 23 ALA HB1 H 1 1.3961 0.02 . 1 . . . . . . . . 5920 1 234 . 1 1 23 23 ALA HB2 H 1 1.3961 0.02 . 1 . . . . . . . . 5920 1 235 . 1 1 23 23 ALA HB3 H 1 1.3961 0.02 . 1 . . . . . . . . 5920 1 236 . 1 1 24 24 LYS N N 15 121.333 0.1 . 1 . . . . . . . . 5920 1 237 . 1 1 24 24 LYS H H 1 8.4614 0.02 . 1 . . . . . . . . 5920 1 238 . 1 1 24 24 LYS C C 13 177.489 0.1 . 1 . . . . . . . . 5920 1 239 . 1 1 24 24 LYS CA C 13 56.6409 0.1 . 1 . . . . . . . . 5920 1 240 . 1 1 24 24 LYS HA H 1 4.2529 0.02 . 1 . . . . . . . . 5920 1 241 . 1 1 24 24 LYS CB C 13 32.7159 0.1 . 1 . . . . . . . . 5920 1 242 . 1 1 24 24 LYS HB2 H 1 1.821 0.02 . 1 . . . . . . . . 5920 1 243 . 1 1 24 24 LYS HB3 H 1 1.821 0.02 . 1 . . . . . . . . 5920 1 244 . 1 1 24 24 LYS CG C 13 24.5982 0.1 . 1 . . . . . . . . 5920 1 245 . 1 1 24 24 LYS HG2 H 1 1.4322 0.02 . 2 . . . . . . . . 5920 1 246 . 1 1 24 24 LYS HG3 H 1 1.478 0.02 . 2 . . . . . . . . 5920 1 247 . 1 1 24 24 LYS CD C 13 28.9861 0.1 . 1 . . . . . . . . 5920 1 248 . 1 1 24 24 LYS HD2 H 1 1.7002 0.02 . 1 . . . . . . . . 5920 1 249 . 1 1 24 24 LYS HD3 H 1 1.7002 0.02 . 1 . . . . . . . . 5920 1 250 . 1 1 24 24 LYS CE C 13 41.9043 0.1 . 1 . . . . . . . . 5920 1 251 . 1 1 24 24 LYS HE2 H 1 3.0107 0.02 . 1 . . . . . . . . 5920 1 252 . 1 1 24 24 LYS HE3 H 1 3.0107 0.02 . 1 . . . . . . . . 5920 1 253 . 1 1 25 25 GLY N N 15 110.992 0.1 . 1 . . . . . . . . 5920 1 254 . 1 1 25 25 GLY H H 1 8.6084 0.02 . 1 . . . . . . . . 5920 1 255 . 1 1 25 25 GLY C C 13 174.092 0.1 . 1 . . . . . . . . 5920 1 256 . 1 1 25 25 GLY CA C 13 45.0279 0.1 . 1 . . . . . . . . 5920 1 257 . 1 1 25 25 GLY HA2 H 1 3.9514 0.02 . 1 . . . . . . . . 5920 1 258 . 1 1 25 25 GLY HA3 H 1 3.9914 0.02 . 1 . . . . . . . . 5920 1 259 . 1 1 26 26 GLU N N 15 120.733 0.1 . 1 . . . . . . . . 5920 1 260 . 1 1 26 26 GLU H H 1 8.2704 0.02 . 1 . . . . . . . . 5920 1 261 . 1 1 26 26 GLU C C 13 176.395 0.1 . 1 . . . . . . . . 5920 1 262 . 1 1 26 26 GLU CA C 13 56.0129 0.1 . 1 . . . . . . . . 5920 1 263 . 1 1 26 26 GLU HA H 1 4.367 0.02 . 1 . . . . . . . . 5920 1 264 . 1 1 26 26 GLU CB C 13 30.5669 0.1 . 1 . . . . . . . . 5920 1 265 . 1 1 26 26 GLU HB2 H 1 1.9681 0.02 . 2 . . . . . . . . 5920 1 266 . 1 1 26 26 GLU HB3 H 1 2.0876 0.02 . 2 . . . . . . . . 5920 1 267 . 1 1 26 26 GLU CG C 13 36.0601 0.1 . 1 . . . . . . . . 5920 1 268 . 1 1 26 26 GLU HG2 H 1 2.2702 0.02 . 1 . . . . . . . . 5920 1 269 . 1 1 26 26 GLU HG3 H 1 2.2702 0.02 . 1 . . . . . . . . 5920 1 270 . 1 1 27 27 SER N N 15 117.562 0.1 . 1 . . . . . . . . 5920 1 271 . 1 1 27 27 SER H H 1 8.5214 0.02 . 1 . . . . . . . . 5920 1 272 . 1 1 27 27 SER C C 13 173.972 0.1 . 1 . . . . . . . . 5920 1 273 . 1 1 27 27 SER CA C 13 57.8474 0.1 . 1 . . . . . . . . 5920 1 274 . 1 1 27 27 SER HA H 1 4.4984 0.02 . 1 . . . . . . . . 5920 1 275 . 1 1 27 27 SER CB C 13 63.5904 0.1 . 1 . . . . . . . . 5920 1 276 . 1 1 27 27 SER HB2 H 1 3.8214 0.02 . 2 . . . . . . . . 5920 1 277 . 1 1 27 27 SER HB3 H 1 3.8714 0.02 . 2 . . . . . . . . 5920 1 278 . 1 1 28 28 LEU N N 15 125.62 0.1 . 1 . . . . . . . . 5920 1 279 . 1 1 28 28 LEU H H 1 8.4414 0.02 . 1 . . . . . . . . 5920 1 280 . 1 1 28 28 LEU C C 13 174.816 0.1 . 1 . . . . . . . . 5920 1 281 . 1 1 28 28 LEU CA C 13 52.7514 0.1 . 1 . . . . . . . . 5920 1 282 . 1 1 28 28 LEU HA H 1 4.622 0.02 . 1 . . . . . . . . 5920 1 283 . 1 1 28 28 LEU CB C 13 41.5434 0.1 . 1 . . . . . . . . 5920 1 284 . 1 1 28 28 LEU HB2 H 1 1.5812 0.02 . 1 . . . . . . . . 5920 1 285 . 1 1 28 28 LEU HB3 H 1 1.5812 0.02 . 1 . . . . . . . . 5920 1 286 . 1 1 28 28 LEU CG C 13 26.7299 0.1 . 1 . . . . . . . . 5920 1 287 . 1 1 28 28 LEU HG H 1 1.6737 0.02 . 1 . . . . . . . . 5920 1 288 . 1 1 28 28 LEU CD1 C 13 24.9775 0.1 . 2 . . . . . . . . 5920 1 289 . 1 1 28 28 LEU HD11 H 1 0.9434 0.02 . 2 . . . . . . . . 5920 1 290 . 1 1 28 28 LEU HD12 H 1 0.9434 0.02 . 2 . . . . . . . . 5920 1 291 . 1 1 28 28 LEU HD13 H 1 0.9434 0.02 . 2 . . . . . . . . 5920 1 292 . 1 1 28 28 LEU CD2 C 13 23.0498 0.1 . 2 . . . . . . . . 5920 1 293 . 1 1 28 28 LEU HD21 H 1 0.9165 0.02 . 2 . . . . . . . . 5920 1 294 . 1 1 28 28 LEU HD22 H 1 0.9165 0.02 . 2 . . . . . . . . 5920 1 295 . 1 1 28 28 LEU HD23 H 1 0.9165 0.02 . 2 . . . . . . . . 5920 1 296 . 1 1 29 29 PRO CA C 13 61.1306 0.1 . 1 . . . . . . . . 5920 1 297 . 1 1 29 29 PRO HA H 1 4.7147 0.02 . 1 . . . . . . . . 5920 1 298 . 1 1 29 29 PRO CB C 13 30.5199 0.1 . 1 . . . . . . . . 5920 1 299 . 1 1 29 29 PRO HB2 H 1 1.8991 0.02 . 2 . . . . . . . . 5920 1 300 . 1 1 29 29 PRO HB3 H 1 2.34 0.02 . 2 . . . . . . . . 5920 1 301 . 1 1 29 29 PRO CG C 13 27.1327 0.1 . 1 . . . . . . . . 5920 1 302 . 1 1 29 29 PRO HG2 H 1 2.0412 0.02 . 1 . . . . . . . . 5920 1 303 . 1 1 29 29 PRO HG3 H 1 2.0412 0.02 . 1 . . . . . . . . 5920 1 304 . 1 1 29 29 PRO CD C 13 50.1892 0.1 . 1 . . . . . . . . 5920 1 305 . 1 1 29 29 PRO HD2 H 1 3.6284 0.02 . 2 . . . . . . . . 5920 1 306 . 1 1 29 29 PRO HD3 H 1 3.8714 0.02 . 2 . . . . . . . . 5920 1 307 . 1 1 30 30 PRO CA C 13 61.1306 0.1 . 1 . . . . . . . . 5920 1 308 . 1 1 30 30 PRO HA H 1 4.7214 0.02 . 1 . . . . . . . . 5920 1 309 . 1 1 30 30 PRO CB C 13 30.5199 0.1 . 1 . . . . . . . . 5920 1 310 . 1 1 30 30 PRO HB2 H 1 1.9114 0.02 . 2 . . . . . . . . 5920 1 311 . 1 1 30 30 PRO HB3 H 1 2.3414 0.02 . 2 . . . . . . . . 5920 1 312 . 1 1 30 30 PRO CG C 13 27.1327 0.1 . 1 . . . . . . . . 5920 1 313 . 1 1 30 30 PRO HG2 H 1 2.0314 0.02 . 1 . . . . . . . . 5920 1 314 . 1 1 30 30 PRO HG3 H 1 2.0314 0.02 . 1 . . . . . . . . 5920 1 315 . 1 1 30 30 PRO CD C 13 50.1892 0.1 . 1 . . . . . . . . 5920 1 316 . 1 1 30 30 PRO HD2 H 1 3.6214 0.02 . 2 . . . . . . . . 5920 1 317 . 1 1 30 30 PRO HD3 H 1 3.8214 0.02 . 2 . . . . . . . . 5920 1 318 . 1 1 31 31 PRO CA C 13 62.6114 0.1 . 1 . . . . . . . . 5920 1 319 . 1 1 31 31 PRO HA H 1 4.7944 0.02 . 1 . . . . . . . . 5920 1 320 . 1 1 31 31 PRO CB C 13 34.2894 0.1 . 1 . . . . . . . . 5920 1 321 . 1 1 31 31 PRO HB2 H 1 2.1183 0.02 . 2 . . . . . . . . 5920 1 322 . 1 1 31 31 PRO HB3 H 1 2.3827 0.02 . 2 . . . . . . . . 5920 1 323 . 1 1 31 31 PRO CG C 13 24.6083 0.1 . 1 . . . . . . . . 5920 1 324 . 1 1 31 31 PRO HG2 H 1 1.8528 0.02 . 2 . . . . . . . . 5920 1 325 . 1 1 31 31 PRO HG3 H 1 1.9542 0.02 . 2 . . . . . . . . 5920 1 326 . 1 1 31 31 PRO CD C 13 50.0313 0.1 . 1 . . . . . . . . 5920 1 327 . 1 1 31 31 PRO HD2 H 1 3.5781 0.02 . 1 . . . . . . . . 5920 1 328 . 1 1 31 31 PRO HD3 H 1 3.5781 0.02 . 1 . . . . . . . . 5920 1 329 . 1 1 32 32 PRO C C 13 176.912 0.1 . 1 . . . . . . . . 5920 1 330 . 1 1 32 32 PRO CA C 13 62.5194 0.1 . 1 . . . . . . . . 5920 1 331 . 1 1 32 32 PRO HA H 1 4.4237 0.02 . 1 . . . . . . . . 5920 1 332 . 1 1 32 32 PRO CB C 13 31.9694 0.1 . 1 . . . . . . . . 5920 1 333 . 1 1 32 32 PRO HB2 H 1 1.8879 0.02 . 2 . . . . . . . . 5920 1 334 . 1 1 32 32 PRO HB3 H 1 2.3098 0.02 . 2 . . . . . . . . 5920 1 335 . 1 1 32 32 PRO CG C 13 27.3068 0.1 . 1 . . . . . . . . 5920 1 336 . 1 1 32 32 PRO HG2 H 1 1.9631 0.02 . 2 . . . . . . . . 5920 1 337 . 1 1 32 32 PRO HG3 H 1 2.0294 0.02 . 2 . . . . . . . . 5920 1 338 . 1 1 32 32 PRO CD C 13 50.7403 0.1 . 1 . . . . . . . . 5920 1 339 . 1 1 32 32 PRO HD2 H 1 3.6284 0.02 . 2 . . . . . . . . 5920 1 340 . 1 1 32 32 PRO HD3 H 1 3.8314 0.02 . 2 . . . . . . . . 5920 1 341 . 1 1 33 33 GLU N N 15 121.289 0.1 . 1 . . . . . . . . 5920 1 342 . 1 1 33 33 GLU H H 1 8.5864 0.02 . 1 . . . . . . . . 5920 1 343 . 1 1 33 33 GLU C C 13 176.045 0.1 . 1 . . . . . . . . 5920 1 344 . 1 1 33 33 GLU CA C 13 56.2044 0.1 . 1 . . . . . . . . 5920 1 345 . 1 1 33 33 GLU HA H 1 4.2142 0.02 . 1 . . . . . . . . 5920 1 346 . 1 1 33 33 GLU CB C 13 30.2244 0.1 . 1 . . . . . . . . 5920 1 347 . 1 1 33 33 GLU HB2 H 1 1.9262 0.02 . 2 . . . . . . . . 5920 1 348 . 1 1 33 33 GLU HB3 H 1 1.9907 0.02 . 2 . . . . . . . . 5920 1 349 . 1 1 33 33 GLU CG C 13 35.9441 0.1 . 1 . . . . . . . . 5920 1 350 . 1 1 33 33 GLU HG2 H 1 2.2514 0.02 . 2 . . . . . . . . 5920 1 351 . 1 1 33 33 GLU HG3 H 1 2.3014 0.02 . 2 . . . . . . . . 5920 1 352 . 1 1 34 34 ASN N N 15 120.914 0.1 . 1 . . . . . . . . 5920 1 353 . 1 1 34 34 ASN H H 1 8.6354 0.02 . 1 . . . . . . . . 5920 1 354 . 1 1 34 34 ASN C C 13 173.499 0.1 . 1 . . . . . . . . 5920 1 355 . 1 1 34 34 ASN CA C 13 50.9254 0.1 . 1 . . . . . . . . 5920 1 356 . 1 1 34 34 ASN HA H 1 4.9759 0.02 . 1 . . . . . . . . 5920 1 357 . 1 1 34 34 ASN CB C 13 38.7534 0.1 . 1 . . . . . . . . 5920 1 358 . 1 1 34 34 ASN HB2 H 1 2.7241 0.02 . 2 . . . . . . . . 5920 1 359 . 1 1 34 34 ASN HB3 H 1 2.8817 0.02 . 2 . . . . . . . . 5920 1 360 . 1 1 34 34 ASN ND2 N 15 113.64 0.1 . 1 . . . . . . . . 5920 1 361 . 1 1 34 34 ASN HD21 H 1 7.0454 0.02 . 2 . . . . . . . . 5920 1 362 . 1 1 34 34 ASN HD22 H 1 7.7814 0.02 . 2 . . . . . . . . 5920 1 363 . 1 1 35 35 PRO C C 13 177.148 0.1 . 1 . . . . . . . . 5920 1 364 . 1 1 35 35 PRO CA C 13 63.3464 0.1 . 1 . . . . . . . . 5920 1 365 . 1 1 35 35 PRO HA H 1 4.4232 0.02 . 1 . . . . . . . . 5920 1 366 . 1 1 35 35 PRO CB C 13 31.8524 0.1 . 1 . . . . . . . . 5920 1 367 . 1 1 35 35 PRO HB2 H 1 1.9506 0.02 . 2 . . . . . . . . 5920 1 368 . 1 1 35 35 PRO HB3 H 1 2.3027 0.02 . 2 . . . . . . . . 5920 1 369 . 1 1 35 35 PRO CG C 13 27.1501 0.1 . 1 . . . . . . . . 5920 1 370 . 1 1 35 35 PRO HG2 H 1 2.0267 0.02 . 1 . . . . . . . . 5920 1 371 . 1 1 35 35 PRO CD C 13 50.4536 0.1 . 1 . . . . . . . . 5920 1 372 . 1 1 35 35 PRO HD2 H 1 3.7714 0.02 . 2 . . . . . . . . 5920 1 373 . 1 1 35 35 PRO HD3 H 1 3.8114 0.02 . 2 . . . . . . . . 5920 1 374 . 1 1 36 36 MET N N 15 119.673 0.1 . 1 . . . . . . . . 5920 1 375 . 1 1 36 36 MET H H 1 8.4654 0.02 . 1 . . . . . . . . 5920 1 376 . 1 1 36 36 MET C C 13 176.544 0.1 . 1 . . . . . . . . 5920 1 377 . 1 1 36 36 MET CA C 13 55.3544 0.1 . 1 . . . . . . . . 5920 1 378 . 1 1 36 36 MET HA H 1 4.4795 0.02 . 1 . . . . . . . . 5920 1 379 . 1 1 36 36 MET CB C 13 32.4794 0.1 . 1 . . . . . . . . 5920 1 380 . 1 1 36 36 MET HB2 H 1 2.0559 0.02 . 1 . . . . . . . . 5920 1 381 . 1 1 36 36 MET HB3 H 1 2.0559 0.02 . 1 . . . . . . . . 5920 1 382 . 1 1 36 36 MET CG C 13 32.0773 0.1 . 1 . . . . . . . . 5920 1 383 . 1 1 36 36 MET HG2 H 1 2.567 0.02 . 2 . . . . . . . . 5920 1 384 . 1 1 36 36 MET HG3 H 1 2.6478 0.02 . 2 . . . . . . . . 5920 1 385 . 1 1 37 37 SER N N 15 118.16 0.1 . 1 . . . . . . . . 5920 1 386 . 1 1 37 37 SER H H 1 8.3674 0.02 . 1 . . . . . . . . 5920 1 387 . 1 1 37 37 SER C C 13 174.83 0.1 . 1 . . . . . . . . 5920 1 388 . 1 1 37 37 SER CA C 13 58.2849 0.1 . 1 . . . . . . . . 5920 1 389 . 1 1 37 37 SER HA H 1 4.3821 0.02 . 1 . . . . . . . . 5920 1 390 . 1 1 37 37 SER CB C 13 63.6004 0.1 . 1 . . . . . . . . 5920 1 391 . 1 1 37 37 SER HB2 H 1 3.9825 0.02 . 2 . . . . . . . . 5920 1 392 . 1 1 37 37 SER HB3 H 1 4.1127 0.02 . 2 . . . . . . . . 5920 1 393 . 1 1 38 38 ALA N N 15 125.479 0.1 . 1 . . . . . . . . 5920 1 394 . 1 1 38 38 ALA H H 1 8.6714 0.02 . 1 . . . . . . . . 5920 1 395 . 1 1 38 38 ALA C C 13 179.489 0.1 . 1 . . . . . . . . 5920 1 396 . 1 1 38 38 ALA CA C 13 54.1494 0.1 . 1 . . . . . . . . 5920 1 397 . 1 1 38 38 ALA HA H 1 4.2021 0.02 . 1 . . . . . . . . 5920 1 398 . 1 1 38 38 ALA CB C 13 18.5019 0.1 . 1 . . . . . . . . 5920 1 399 . 1 1 38 38 ALA HB1 H 1 1.4737 0.02 . 1 . . . . . . . . 5920 1 400 . 1 1 38 38 ALA HB2 H 1 1.4737 0.02 . 1 . . . . . . . . 5920 1 401 . 1 1 38 38 ALA HB3 H 1 1.4737 0.02 . 1 . . . . . . . . 5920 1 402 . 1 1 39 39 ASP N N 15 118.172 0.1 . 1 . . . . . . . . 5920 1 403 . 1 1 39 39 ASP H H 1 8.4164 0.02 . 1 . . . . . . . . 5920 1 404 . 1 1 39 39 ASP C C 13 177.606 0.1 . 1 . . . . . . . . 5920 1 405 . 1 1 39 39 ASP CA C 13 55.8269 0.1 . 1 . . . . . . . . 5920 1 406 . 1 1 39 39 ASP HA H 1 4.5015 0.02 . 1 . . . . . . . . 5920 1 407 . 1 1 39 39 ASP CB C 13 40.5784 0.1 . 1 . . . . . . . . 5920 1 408 . 1 1 39 39 ASP HB2 H 1 2.6588 0.02 . 1 . . . . . . . . 5920 1 409 . 1 1 39 39 ASP HB3 H 1 2.6588 0.02 . 1 . . . . . . . . 5920 1 410 . 1 1 40 40 ARG N N 15 122.172 0.1 . 1 . . . . . . . . 5920 1 411 . 1 1 40 40 ARG H H 1 8.1104 0.02 . 1 . . . . . . . . 5920 1 412 . 1 1 40 40 ARG C C 13 177.537 0.1 . 1 . . . . . . . . 5920 1 413 . 1 1 40 40 ARG CA C 13 58.2314 0.1 . 1 . . . . . . . . 5920 1 414 . 1 1 40 40 ARG HA H 1 4.2142 0.02 . 1 . . . . . . . . 5920 1 415 . 1 1 40 40 ARG CB C 13 29.8739 0.1 . 1 . . . . . . . . 5920 1 416 . 1 1 40 40 ARG HB2 H 1 1.8984 0.02 . 2 . . . . . . . . 5920 1 417 . 1 1 40 40 ARG HB3 H 1 2.0254 0.02 . 2 . . . . . . . . 5920 1 418 . 1 1 40 40 ARG CG C 13 27.2339 0.1 . 1 . . . . . . . . 5920 1 419 . 1 1 40 40 ARG HG2 H 1 1.7242 0.02 . 2 . . . . . . . . 5920 1 420 . 1 1 40 40 ARG HG3 H 1 1.7227 0.02 . 2 . . . . . . . . 5920 1 421 . 1 1 40 40 ARG CD C 13 42.6757 0.1 . 1 . . . . . . . . 5920 1 422 . 1 1 40 40 ARG HD2 H 1 3.2684 0.02 . 1 . . . . . . . . 5920 1 423 . 1 1 40 40 ARG HD3 H 1 3.2684 0.02 . 1 . . . . . . . . 5920 1 424 . 1 1 40 40 ARG NE N 15 84.573 0.1 . 1 . . . . . . . . 5920 1 425 . 1 1 40 40 ARG HE H 1 7.6318 0.02 . 1 . . . . . . . . 5920 1 426 . 1 1 41 41 VAL N N 15 120.526 0.1 . 1 . . . . . . . . 5920 1 427 . 1 1 41 41 VAL H H 1 8.1914 0.02 . 1 . . . . . . . . 5920 1 428 . 1 1 41 41 VAL C C 13 178.21 0.1 . 1 . . . . . . . . 5920 1 429 . 1 1 41 41 VAL CA C 13 65.0344 0.1 . 1 . . . . . . . . 5920 1 430 . 1 1 41 41 VAL HA H 1 3.8459 0.02 . 1 . . . . . . . . 5920 1 431 . 1 1 41 41 VAL CB C 13 32.1274 0.1 . 1 . . . . . . . . 5920 1 432 . 1 1 41 41 VAL HB H 1 2.1203 0.02 . 1 . . . . . . . . 5920 1 433 . 1 1 41 41 VAL CG1 C 13 21.1804 0.1 . 2 . . . . . . . . 5920 1 434 . 1 1 41 41 VAL HG11 H 1 0.9698 0.02 . 2 . . . . . . . . 5920 1 435 . 1 1 41 41 VAL HG12 H 1 0.9698 0.02 . 2 . . . . . . . . 5920 1 436 . 1 1 41 41 VAL HG13 H 1 0.9698 0.02 . 2 . . . . . . . . 5920 1 437 . 1 1 41 41 VAL CG2 C 13 22.1528 0.1 . 2 . . . . . . . . 5920 1 438 . 1 1 41 41 VAL HG21 H 1 1.0428 0.02 . 2 . . . . . . . . 5920 1 439 . 1 1 41 41 VAL HG22 H 1 1.0428 0.02 . 2 . . . . . . . . 5920 1 440 . 1 1 41 41 VAL HG23 H 1 1.0428 0.02 . 2 . . . . . . . . 5920 1 441 . 1 1 42 42 ARG N N 15 122.119 0.1 . 1 . . . . . . . . 5920 1 442 . 1 1 42 42 ARG H H 1 8.2214 0.02 . 1 . . . . . . . . 5920 1 443 . 1 1 42 42 ARG C C 13 178.169 0.1 . 1 . . . . . . . . 5920 1 444 . 1 1 42 42 ARG CA C 13 57.9309 0.1 . 1 . . . . . . . . 5920 1 445 . 1 1 42 42 ARG HA H 1 4.3427 0.02 . 1 . . . . . . . . 5920 1 446 . 1 1 42 42 ARG CB C 13 30.1779 0.1 . 1 . . . . . . . . 5920 1 447 . 1 1 42 42 ARG HB2 H 1 1.9764 0.02 . 2 . . . . . . . . 5920 1 448 . 1 1 42 42 ARG HB3 H 1 2.0778 0.02 . 2 . . . . . . . . 5920 1 449 . 1 1 42 42 ARG CG C 13 27.193 0.1 . 1 . . . . . . . . 5920 1 450 . 1 1 42 42 ARG HG2 H 1 1.7224 0.02 . 2 . . . . . . . . 5920 1 451 . 1 1 42 42 ARG HG3 H 1 1.8418 0.02 . 2 . . . . . . . . 5920 1 452 . 1 1 42 42 ARG CD C 13 43.4434 0.1 . 1 . . . . . . . . 5920 1 453 . 1 1 42 42 ARG HD2 H 1 3.2874 0.02 . 1 . . . . . . . . 5920 1 454 . 1 1 42 42 ARG HD3 H 1 3.2874 0.02 . 1 . . . . . . . . 5920 1 455 . 1 1 42 42 ARG NE N 15 84.393 0.1 . 1 . . . . . . . . 5920 1 456 . 1 1 42 42 ARG HE H 1 7.5334 0.02 . 1 . . . . . . . . 5920 1 457 . 1 1 43 43 TRP N N 15 121.884 0.1 . 1 . . . . . . . . 5920 1 458 . 1 1 43 43 TRP H H 1 8.6504 0.02 . 1 . . . . . . . . 5920 1 459 . 1 1 43 43 TRP C C 13 177.251 0.1 . 1 . . . . . . . . 5920 1 460 . 1 1 43 43 TRP CA C 13 60.1734 0.1 . 1 . . . . . . . . 5920 1 461 . 1 1 43 43 TRP HA H 1 4.3992 0.02 . 1 . . . . . . . . 5920 1 462 . 1 1 43 43 TRP CB C 13 29.3054 0.1 . 1 . . . . . . . . 5920 1 463 . 1 1 43 43 TRP HB2 H 1 3.3744 0.02 . 2 . . . . . . . . 5920 1 464 . 1 1 43 43 TRP HB3 H 1 3.4471 0.02 . 2 . . . . . . . . 5920 1 465 . 1 1 43 43 TRP CD1 C 13 127.246 0.1 . 1 . . . . . . . . 5920 1 466 . 1 1 43 43 TRP HD1 H 1 7.1843 0.02 . 1 . . . . . . . . 5920 1 467 . 1 1 43 43 TRP NE1 N 15 129.171 0.1 . 1 . . . . . . . . 5920 1 468 . 1 1 43 43 TRP HE1 H 1 10.1396 0.02 . 1 . . . . . . . . 5920 1 469 . 1 1 43 43 TRP CE3 C 13 120.951 0.1 . 1 . . . . . . . . 5920 1 470 . 1 1 43 43 TRP HE3 H 1 7.38927 0.02 . 1 . . . . . . . . 5920 1 471 . 1 1 43 43 TRP CZ2 C 13 114.92 0.1 . 1 . . . . . . . . 5920 1 472 . 1 1 43 43 TRP HZ2 H 1 7.4049 0.02 . 1 . . . . . . . . 5920 1 473 . 1 1 43 43 TRP CZ3 C 13 121.051 0.1 . 1 . . . . . . . . 5920 1 474 . 1 1 43 43 TRP HZ3 H 1 6.8774 0.02 . 1 . . . . . . . . 5920 1 475 . 1 1 43 43 TRP CH2 C 13 123.951 0.1 . 1 . . . . . . . . 5920 1 476 . 1 1 43 43 TRP HH2 H 1 7.047 0.02 . 1 . . . . . . . . 5920 1 477 . 1 1 44 44 GLU N N 15 117.188 0.1 . 1 . . . . . . . . 5920 1 478 . 1 1 44 44 GLU H H 1 8.9144 0.02 . 1 . . . . . . . . 5920 1 479 . 1 1 44 44 GLU C C 13 179.108 0.1 . 1 . . . . . . . . 5920 1 480 . 1 1 44 44 GLU CA C 13 59.5694 0.1 . 1 . . . . . . . . 5920 1 481 . 1 1 44 44 GLU HA H 1 3.7379 0.02 . 1 . . . . . . . . 5920 1 482 . 1 1 44 44 GLU CB C 13 28.7214 0.1 . 1 . . . . . . . . 5920 1 483 . 1 1 44 44 GLU HB2 H 1 2.0657 0.02 . 2 . . . . . . . . 5920 1 484 . 1 1 44 44 GLU HB3 H 1 2.1388 0.02 . 2 . . . . . . . . 5920 1 485 . 1 1 44 44 GLU CG C 13 36.5885 0.1 . 1 . . . . . . . . 5920 1 486 . 1 1 44 44 GLU HG2 H 1 2.4318 0.02 . 2 . . . . . . . . 5920 1 487 . 1 1 44 44 GLU HG3 H 1 2.5794 0.02 . 2 . . . . . . . . 5920 1 488 . 1 1 45 45 HIS N N 15 118.534 0.1 . 1 . . . . . . . . 5920 1 489 . 1 1 45 45 HIS H H 1 7.7514 0.02 . 1 . . . . . . . . 5920 1 490 . 1 1 45 45 HIS C C 13 176.25 0.1 . 1 . . . . . . . . 5920 1 491 . 1 1 45 45 HIS CA C 13 58.6259 0.1 . 1 . . . . . . . . 5920 1 492 . 1 1 45 45 HIS HA H 1 4.4375 0.02 . 1 . . . . . . . . 5920 1 493 . 1 1 45 45 HIS CB C 13 29.0469 0.1 . 1 . . . . . . . . 5920 1 494 . 1 1 45 45 HIS HB2 H 1 3.3203 0.02 . 2 . . . . . . . . 5920 1 495 . 1 1 45 45 HIS HB3 H 1 3.4804 0.02 . 2 . . . . . . . . 5920 1 496 . 1 1 45 45 HIS CD2 C 13 118.991 0.1 . 1 . . . . . . . . 5920 1 497 . 1 1 45 45 HIS HD2 H 1 7.0721 0.02 . 1 . . . . . . . . 5920 1 498 . 1 1 46 46 ILE N N 15 119.499 0.1 . 1 . . . . . . . . 5920 1 499 . 1 1 46 46 ILE H H 1 8.0714 0.02 . 1 . . . . . . . . 5920 1 500 . 1 1 46 46 ILE C C 13 177.133 0.1 . 1 . . . . . . . . 5920 1 501 . 1 1 46 46 ILE CA C 13 65.5534 0.1 . 1 . . . . . . . . 5920 1 502 . 1 1 46 46 ILE HA H 1 3.2736 0.02 . 1 . . . . . . . . 5920 1 503 . 1 1 46 46 ILE CB C 13 37.5989 0.1 . 1 . . . . . . . . 5920 1 504 . 1 1 46 46 ILE HB H 1 1.7819 0.02 . 1 . . . . . . . . 5920 1 505 . 1 1 46 46 ILE CG1 C 13 28.9535 0.1 . 1 . . . . . . . . 5920 1 506 . 1 1 46 46 ILE HG12 H 1 1.8674 0.02 . 2 . . . . . . . . 5920 1 507 . 1 1 46 46 ILE HG13 H 1 0.9634 0.02 . 2 . . . . . . . . 5920 1 508 . 1 1 46 46 ILE CG2 C 13 16.5163 0.1 . 1 . . . . . . . . 5920 1 509 . 1 1 46 46 ILE HG21 H 1 0.5338 0.02 . 1 . . . . . . . . 5920 1 510 . 1 1 46 46 ILE HG22 H 1 0.5338 0.02 . 1 . . . . . . . . 5920 1 511 . 1 1 46 46 ILE HG23 H 1 0.5338 0.02 . 1 . . . . . . . . 5920 1 512 . 1 1 46 46 ILE CD1 C 13 13.8926 0.1 . 1 . . . . . . . . 5920 1 513 . 1 1 46 46 ILE HD11 H 1 0.8911 0.02 . 1 . . . . . . . . 5920 1 514 . 1 1 46 46 ILE HD12 H 1 0.8911 0.02 . 1 . . . . . . . . 5920 1 515 . 1 1 46 46 ILE HD13 H 1 0.8911 0.02 . 1 . . . . . . . . 5920 1 516 . 1 1 47 47 GLN N N 15 117.033 0.1 . 1 . . . . . . . . 5920 1 517 . 1 1 47 47 GLN H H 1 8.2284 0.02 . 1 . . . . . . . . 5920 1 518 . 1 1 47 47 GLN C C 13 177.639 0.1 . 1 . . . . . . . . 5920 1 519 . 1 1 47 47 GLN CA C 13 58.7024 0.1 . 1 . . . . . . . . 5920 1 520 . 1 1 47 47 GLN HA H 1 3.4703 0.02 . 1 . . . . . . . . 5920 1 521 . 1 1 47 47 GLN CB C 13 27.8784 0.1 . 1 . . . . . . . . 5920 1 522 . 1 1 47 47 GLN HB2 H 1 1.2289 0.02 . 1 . . . . . . . . 5920 1 523 . 1 1 47 47 GLN HB3 H 1 1.2289 0.02 . 1 . . . . . . . . 5920 1 524 . 1 1 47 47 GLN CG C 13 33.1652 0.1 . 1 . . . . . . . . 5920 1 525 . 1 1 47 47 GLN HG2 H 1 1.6952 0.02 . 1 . . . . . . . . 5920 1 526 . 1 1 47 47 GLN HG3 H 1 1.6952 0.02 . 1 . . . . . . . . 5920 1 527 . 1 1 47 47 GLN NE2 N 15 110.791 0.1 . 1 . . . . . . . . 5920 1 528 . 1 1 47 47 GLN HE21 H 1 6.5314 0.02 . 2 . . . . . . . . 5920 1 529 . 1 1 47 47 GLN HE22 H 1 6.6656 0.02 . 2 . . . . . . . . 5920 1 530 . 1 1 48 48 ARG N N 15 118.189 0.1 . 1 . . . . . . . . 5920 1 531 . 1 1 48 48 ARG H H 1 7.6204 0.02 . 1 . . . . . . . . 5920 1 532 . 1 1 48 48 ARG C C 13 179.518 0.1 . 1 . . . . . . . . 5920 1 533 . 1 1 48 48 ARG CA C 13 59.1259 0.1 . 1 . . . . . . . . 5920 1 534 . 1 1 48 48 ARG HA H 1 4.0365 0.02 . 1 . . . . . . . . 5920 1 535 . 1 1 48 48 ARG CB C 13 30.0069 0.1 . 1 . . . . . . . . 5920 1 536 . 1 1 48 48 ARG HB2 H 1 1.899 0.02 . 2 . . . . . . . . 5920 1 537 . 1 1 48 48 ARG HB3 H 1 1.9906 0.02 . 2 . . . . . . . . 5920 1 538 . 1 1 48 48 ARG CG C 13 27.4962 0.1 . 1 . . . . . . . . 5920 1 539 . 1 1 48 48 ARG HG2 H 1 1.6212 0.02 . 2 . . . . . . . . 5920 1 540 . 1 1 48 48 ARG HG3 H 1 1.7565 0.02 . 2 . . . . . . . . 5920 1 541 . 1 1 48 48 ARG CD C 13 43.2305 0.1 . 1 . . . . . . . . 5920 1 542 . 1 1 48 48 ARG HD2 H 1 3.2627 0.02 . 1 . . . . . . . . 5920 1 543 . 1 1 48 48 ARG HD3 H 1 3.2627 0.02 . 1 . . . . . . . . 5920 1 544 . 1 1 48 48 ARG NE N 15 84.393 0.1 . 1 . . . . . . . . 5920 1 545 . 1 1 48 48 ARG HE H 1 7.5334 0.02 . 1 . . . . . . . . 5920 1 546 . 1 1 49 49 ILE N N 15 120.402 0.1 . 1 . . . . . . . . 5920 1 547 . 1 1 49 49 ILE H H 1 7.7684 0.02 . 1 . . . . . . . . 5920 1 548 . 1 1 49 49 ILE C C 13 177.258 0.1 . 1 . . . . . . . . 5920 1 549 . 1 1 49 49 ILE CA C 13 62.4594 0.1 . 1 . . . . . . . . 5920 1 550 . 1 1 49 49 ILE HA H 1 3.7545 0.02 . 1 . . . . . . . . 5920 1 551 . 1 1 49 49 ILE CB C 13 35.5809 0.1 . 1 . . . . . . . . 5920 1 552 . 1 1 49 49 ILE HB H 1 1.9381 0.02 . 1 . . . . . . . . 5920 1 553 . 1 1 49 49 ILE CG1 C 13 27.092 0.1 . 1 . . . . . . . . 5920 1 554 . 1 1 49 49 ILE HG12 H 1 1.1139 0.02 . 2 . . . . . . . . 5920 1 555 . 1 1 49 49 ILE HG13 H 1 1.3589 0.02 . 2 . . . . . . . . 5920 1 556 . 1 1 49 49 ILE CG2 C 13 18.5883 0.1 . 1 . . . . . . . . 5920 1 557 . 1 1 49 49 ILE HG21 H 1 0.9444 0.02 . 1 . . . . . . . . 5920 1 558 . 1 1 49 49 ILE HG22 H 1 0.9444 0.02 . 1 . . . . . . . . 5920 1 559 . 1 1 49 49 ILE HG23 H 1 0.9444 0.02 . 1 . . . . . . . . 5920 1 560 . 1 1 49 49 ILE CD1 C 13 9.1124 0.1 . 1 . . . . . . . . 5920 1 561 . 1 1 49 49 ILE HD11 H 1 0.6317 0.02 . 1 . . . . . . . . 5920 1 562 . 1 1 49 49 ILE HD12 H 1 0.6317 0.02 . 1 . . . . . . . . 5920 1 563 . 1 1 49 49 ILE HD13 H 1 0.6317 0.02 . 1 . . . . . . . . 5920 1 564 . 1 1 50 50 TYR N N 15 122.351 0.1 . 1 . . . . . . . . 5920 1 565 . 1 1 50 50 TYR H H 1 8.7344 0.02 . 1 . . . . . . . . 5920 1 566 . 1 1 50 50 TYR C C 13 178.955 0.1 . 1 . . . . . . . . 5920 1 567 . 1 1 50 50 TYR CA C 13 58.7909 0.1 . 1 . . . . . . . . 5920 1 568 . 1 1 50 50 TYR HA H 1 4.8715 0.02 . 1 . . . . . . . . 5920 1 569 . 1 1 50 50 TYR CB C 13 38.8829 0.1 . 1 . . . . . . . . 5920 1 570 . 1 1 50 50 TYR HB2 H 1 2.9189 0.02 . 2 . . . . . . . . 5920 1 571 . 1 1 50 50 TYR HB3 H 1 3.0933 0.02 . 2 . . . . . . . . 5920 1 572 . 1 1 50 50 TYR CD1 C 13 132.251 0.1 . 1 . . . . . . . . 5920 1 573 . 1 1 50 50 TYR HD1 H 1 7.1076 0.02 . 1 . . . . . . . . 5920 1 574 . 1 1 50 50 TYR CE1 C 13 118.469 0.1 . 1 . . . . . . . . 5920 1 575 . 1 1 50 50 TYR HE1 H 1 6.5762 0.02 . 1 . . . . . . . . 5920 1 576 . 1 1 51 51 GLU N N 15 117.118 0.1 . 1 . . . . . . . . 5920 1 577 . 1 1 51 51 GLU H H 1 8.2614 0.02 . 1 . . . . . . . . 5920 1 578 . 1 1 51 51 GLU C C 13 181.057 0.1 . 1 . . . . . . . . 5920 1 579 . 1 1 51 51 GLU CA C 13 58.6164 0.1 . 1 . . . . . . . . 5920 1 580 . 1 1 51 51 GLU HA H 1 3.8913 0.02 . 1 . . . . . . . . 5920 1 581 . 1 1 51 51 GLU CB C 13 28.8784 0.1 . 1 . . . . . . . . 5920 1 582 . 1 1 51 51 GLU HB2 H 1 2.0638 0.02 . 1 . . . . . . . . 5920 1 583 . 1 1 51 51 GLU HB3 H 1 2.0638 0.02 . 1 . . . . . . . . 5920 1 584 . 1 1 51 51 GLU CG C 13 35.5674 0.1 . 1 . . . . . . . . 5920 1 585 . 1 1 51 51 GLU HG2 H 1 2.4179 0.02 . 2 . . . . . . . . 5920 1 586 . 1 1 51 51 GLU HG3 H 1 2.4441 0.02 . 2 . . . . . . . . 5920 1 587 . 1 1 52 52 MET N N 15 121.939 0.1 . 1 . . . . . . . . 5920 1 588 . 1 1 52 52 MET H H 1 8.1984 0.02 . 1 . . . . . . . . 5920 1 589 . 1 1 52 52 MET C C 13 177.949 0.1 . 1 . . . . . . . . 5920 1 590 . 1 1 52 52 MET CA C 13 58.4149 0.1 . 1 . . . . . . . . 5920 1 591 . 1 1 52 52 MET HA H 1 4.2218 0.02 . 1 . . . . . . . . 5920 1 592 . 1 1 52 52 MET CB C 13 32.8839 0.1 . 1 . . . . . . . . 5920 1 593 . 1 1 52 52 MET HB2 H 1 2.3396 0.02 . 1 . . . . . . . . 5920 1 594 . 1 1 52 52 MET HB3 H 1 2.3396 0.02 . 1 . . . . . . . . 5920 1 595 . 1 1 52 52 MET CG C 13 31.6432 0.1 . 1 . . . . . . . . 5920 1 596 . 1 1 52 52 MET HG2 H 1 2.652 0.02 . 2 . . . . . . . . 5920 1 597 . 1 1 52 52 MET HG3 H 1 2.7607 0.02 . 2 . . . . . . . . 5920 1 598 . 1 1 53 53 CYS N N 15 116.437 0.1 . 1 . . . . . . . . 5920 1 599 . 1 1 53 53 CYS H H 1 7.8074 0.02 . 1 . . . . . . . . 5920 1 600 . 1 1 53 53 CYS C C 13 174.678 0.1 . 1 . . . . . . . . 5920 1 601 . 1 1 53 53 CYS CA C 13 59.1129 0.1 . 1 . . . . . . . . 5920 1 602 . 1 1 53 53 CYS HA H 1 4.4687 0.02 . 1 . . . . . . . . 5920 1 603 . 1 1 53 53 CYS CB C 13 26.8034 0.1 . 1 . . . . . . . . 5920 1 604 . 1 1 53 53 CYS HB2 H 1 2.9784 0.02 . 2 . . . . . . . . 5920 1 605 . 1 1 53 53 CYS HB3 H 1 3.0951 0.02 . 2 . . . . . . . . 5920 1 606 . 1 1 54 54 ASP N N 15 119.553 0.1 . 1 . . . . . . . . 5920 1 607 . 1 1 54 54 ASP H H 1 8.0244 0.02 . 1 . . . . . . . . 5920 1 608 . 1 1 54 54 ASP C C 13 174.718 0.1 . 1 . . . . . . . . 5920 1 609 . 1 1 54 54 ASP CA C 13 55.1804 0.1 . 1 . . . . . . . . 5920 1 610 . 1 1 54 54 ASP HA H 1 4.2467 0.02 . 1 . . . . . . . . 5920 1 611 . 1 1 54 54 ASP CB C 13 38.6374 0.1 . 1 . . . . . . . . 5920 1 612 . 1 1 54 54 ASP HB2 H 1 2.5344 0.02 . 2 . . . . . . . . 5920 1 613 . 1 1 54 54 ASP HB3 H 1 2.9326 0.02 . 2 . . . . . . . . 5920 1 614 . 1 1 55 55 ARG N N 15 108.587 0.1 . 1 . . . . . . . . 5920 1 615 . 1 1 55 55 ARG H H 1 8.3104 0.02 . 1 . . . . . . . . 5920 1 616 . 1 1 55 55 ARG C C 13 174.006 0.1 . 1 . . . . . . . . 5920 1 617 . 1 1 55 55 ARG CA C 13 56.7304 0.1 . 1 . . . . . . . . 5920 1 618 . 1 1 55 55 ARG HA H 1 2.0529 0.02 . 1 . . . . . . . . 5920 1 619 . 1 1 55 55 ARG CB C 13 25.8719 0.1 . 1 . . . . . . . . 5920 1 620 . 1 1 55 55 ARG HB2 H 1 1.4445 0.02 . 2 . . . . . . . . 5920 1 621 . 1 1 55 55 ARG HB3 H 1 1.7407 0.02 . 2 . . . . . . . . 5920 1 622 . 1 1 55 55 ARG CG C 13 27.6418 0.1 . 1 . . . . . . . . 5920 1 623 . 1 1 55 55 ARG HG2 H 1 0.3234 0.02 . 2 . . . . . . . . 5920 1 624 . 1 1 55 55 ARG HG3 H 1 1.1295 0.02 . 2 . . . . . . . . 5920 1 625 . 1 1 55 55 ARG CD C 13 43.4708 0.1 . 1 . . . . . . . . 5920 1 626 . 1 1 55 55 ARG HD2 H 1 3.0313 0.02 . 1 . . . . . . . . 5920 1 627 . 1 1 55 55 ARG HD3 H 1 3.0313 0.02 . 1 . . . . . . . . 5920 1 628 . 1 1 55 55 ARG NE N 15 85.675 0.1 . 1 . . . . . . . . 5920 1 629 . 1 1 55 55 ARG HE H 1 7.732 0.02 . 1 . . . . . . . . 5920 1 630 . 1 1 56 56 ASN N N 15 116.099 0.1 . 1 . . . . . . . . 5920 1 631 . 1 1 56 56 ASN H H 1 7.0204 0.02 . 1 . . . . . . . . 5920 1 632 . 1 1 56 56 ASN C C 13 177.292 0.1 . 1 . . . . . . . . 5920 1 633 . 1 1 56 56 ASN CA C 13 52.4784 0.1 . 1 . . . . . . . . 5920 1 634 . 1 1 56 56 ASN HA H 1 4.8535 0.02 . 1 . . . . . . . . 5920 1 635 . 1 1 56 56 ASN CB C 13 39.3074 0.1 . 1 . . . . . . . . 5920 1 636 . 1 1 56 56 ASN HB2 H 1 2.803 0.02 . 2 . . . . . . . . 5920 1 637 . 1 1 56 56 ASN HB3 H 1 3.0779 0.02 . 2 . . . . . . . . 5920 1 638 . 1 1 56 56 ASN ND2 N 15 114.121 0.1 . 1 . . . . . . . . 5920 1 639 . 1 1 56 56 ASN HD21 H 1 7.2824 0.02 . 2 . . . . . . . . 5920 1 640 . 1 1 56 56 ASN HD22 H 1 7.8294 0.02 . 2 . . . . . . . . 5920 1 641 . 1 1 57 57 VAL N N 15 133.201 0.1 . 1 . . . . . . . . 5920 1 642 . 1 1 57 57 VAL H H 1 9.5834 0.02 . 1 . . . . . . . . 5920 1 643 . 1 1 57 57 VAL C C 13 176.553 0.1 . 1 . . . . . . . . 5920 1 644 . 1 1 57 57 VAL CA C 13 67.5874 0.1 . 1 . . . . . . . . 5920 1 645 . 1 1 57 57 VAL HA H 1 3.5238 0.02 . 1 . . . . . . . . 5920 1 646 . 1 1 57 57 VAL CB C 13 31.8029 0.1 . 1 . . . . . . . . 5920 1 647 . 1 1 57 57 VAL HB H 1 2.2153 0.02 . 1 . . . . . . . . 5920 1 648 . 1 1 57 57 VAL CG1 C 13 20.9108 0.1 . 2 . . . . . . . . 5920 1 649 . 1 1 57 57 VAL HG11 H 1 0.9535 0.02 . 2 . . . . . . . . 5920 1 650 . 1 1 57 57 VAL HG12 H 1 0.9535 0.02 . 2 . . . . . . . . 5920 1 651 . 1 1 57 57 VAL HG13 H 1 0.9535 0.02 . 2 . . . . . . . . 5920 1 652 . 1 1 57 57 VAL CG2 C 13 23.5081 0.1 . 2 . . . . . . . . 5920 1 653 . 1 1 57 57 VAL HG21 H 1 1.207 0.02 . 2 . . . . . . . . 5920 1 654 . 1 1 57 57 VAL HG22 H 1 1.207 0.02 . 2 . . . . . . . . 5920 1 655 . 1 1 57 57 VAL HG23 H 1 1.207 0.02 . 2 . . . . . . . . 5920 1 656 . 1 1 58 58 SER N N 15 116.736 0.1 . 1 . . . . . . . . 5920 1 657 . 1 1 58 58 SER H H 1 8.5384 0.02 . 1 . . . . . . . . 5920 1 658 . 1 1 58 58 SER C C 13 177.239 0.1 . 1 . . . . . . . . 5920 1 659 . 1 1 58 58 SER CA C 13 62.3619 0.1 . 1 . . . . . . . . 5920 1 660 . 1 1 58 58 SER HA H 1 4.1287 0.02 . 1 . . . . . . . . 5920 1 661 . 1 1 58 58 SER CB C 13 62.3908 0.1 . 1 . . . . . . . . 5920 1 662 . 1 1 58 58 SER HB2 H 1 4.0065 0.02 . 1 . . . . . . . . 5920 1 663 . 1 1 58 58 SER HB3 H 1 4.0065 0.02 . 1 . . . . . . . . 5920 1 664 . 1 1 59 59 GLU N N 15 122.968 0.1 . 1 . . . . . . . . 5920 1 665 . 1 1 59 59 GLU H H 1 8.4644 0.02 . 1 . . . . . . . . 5920 1 666 . 1 1 59 59 GLU C C 13 178.057 0.1 . 1 . . . . . . . . 5920 1 667 . 1 1 59 59 GLU CA C 13 58.0784 0.1 . 1 . . . . . . . . 5920 1 668 . 1 1 59 59 GLU HA H 1 4.2344 0.02 . 1 . . . . . . . . 5920 1 669 . 1 1 59 59 GLU CB C 13 29.4924 0.1 . 1 . . . . . . . . 5920 1 670 . 1 1 59 59 GLU HB2 H 1 1.8733 0.02 . 2 . . . . . . . . 5920 1 671 . 1 1 59 59 GLU HB3 H 1 2.0477 0.02 . 2 . . . . . . . . 5920 1 672 . 1 1 59 59 GLU CG C 13 34.8965 0.1 . 1 . . . . . . . . 5920 1 673 . 1 1 59 59 GLU HG2 H 1 2.4524 0.02 . 1 . . . . . . . . 5920 1 674 . 1 1 59 59 GLU HG3 H 1 2.4524 0.02 . 1 . . . . . . . . 5920 1 675 . 1 1 60 60 THR N N 15 117.431 0.1 . 1 . . . . . . . . 5920 1 676 . 1 1 60 60 THR H H 1 8.1704 0.02 . 1 . . . . . . . . 5920 1 677 . 1 1 60 60 THR C C 13 175.811 0.1 . 1 . . . . . . . . 5920 1 678 . 1 1 60 60 THR CA C 13 67.3254 0.1 . 1 . . . . . . . . 5920 1 679 . 1 1 60 60 THR HA H 1 3.8878 0.02 . 1 . . . . . . . . 5920 1 680 . 1 1 60 60 THR CB C 13 67.1904 0.1 . 1 . . . . . . . . 5920 1 681 . 1 1 60 60 THR HB H 1 4.2301 0.02 . 1 . . . . . . . . 5920 1 682 . 1 1 60 60 THR CG2 C 13 21.5835 0.1 . 1 . . . . . . . . 5920 1 683 . 1 1 60 60 THR HG21 H 1 1.1213 0.02 . 1 . . . . . . . . 5920 1 684 . 1 1 60 60 THR HG22 H 1 1.1213 0.02 . 1 . . . . . . . . 5920 1 685 . 1 1 60 60 THR HG23 H 1 1.1213 0.02 . 1 . . . . . . . . 5920 1 686 . 1 1 60 60 THR HG1 H 1 4.7004 0.02 . 1 . . . . . . . . 5920 1 687 . 1 1 61 61 ALA N N 15 122.528 0.1 . 1 . . . . . . . . 5920 1 688 . 1 1 61 61 ALA H H 1 8.4804 0.02 . 1 . . . . . . . . 5920 1 689 . 1 1 61 61 ALA C C 13 179.138 0.1 . 1 . . . . . . . . 5920 1 690 . 1 1 61 61 ALA CA C 13 55.8569 0.1 . 1 . . . . . . . . 5920 1 691 . 1 1 61 61 ALA HA H 1 3.7428 0.02 . 1 . . . . . . . . 5920 1 692 . 1 1 61 61 ALA CB C 13 16.7859 0.1 . 1 . . . . . . . . 5920 1 693 . 1 1 61 61 ALA HB1 H 1 1.4818 0.02 . 1 . . . . . . . . 5920 1 694 . 1 1 61 61 ALA HB2 H 1 1.4818 0.02 . 1 . . . . . . . . 5920 1 695 . 1 1 61 61 ALA HB3 H 1 1.4818 0.02 . 1 . . . . . . . . 5920 1 696 . 1 1 62 62 ARG N N 15 117.251 0.1 . 1 . . . . . . . . 5920 1 697 . 1 1 62 62 ARG H H 1 7.7344 0.02 . 1 . . . . . . . . 5920 1 698 . 1 1 62 62 ARG C C 13 180.827 0.1 . 1 . . . . . . . . 5920 1 699 . 1 1 62 62 ARG CA C 13 59.3744 0.1 . 1 . . . . . . . . 5920 1 700 . 1 1 62 62 ARG HA H 1 4.142 0.02 . 1 . . . . . . . . 5920 1 701 . 1 1 62 62 ARG CB C 13 30.1879 0.1 . 1 . . . . . . . . 5920 1 702 . 1 1 62 62 ARG HB2 H 1 2.0183 0.02 . 1 . . . . . . . . 5920 1 703 . 1 1 62 62 ARG HB3 H 1 2.0183 0.02 . 1 . . . . . . . . 5920 1 704 . 1 1 62 62 ARG CG C 13 27.4742 0.1 . 1 . . . . . . . . 5920 1 705 . 1 1 62 62 ARG HG2 H 1 1.5744 0.02 . 2 . . . . . . . . 5920 1 706 . 1 1 62 62 ARG HG3 H 1 1.808 0.02 . 2 . . . . . . . . 5920 1 707 . 1 1 62 62 ARG CD C 13 42.6718 0.1 . 1 . . . . . . . . 5920 1 708 . 1 1 62 62 ARG HD2 H 1 3.2864 0.02 . 1 . . . . . . . . 5920 1 709 . 1 1 62 62 ARG HD3 H 1 3.2864 0.02 . 1 . . . . . . . . 5920 1 710 . 1 1 62 62 ARG NE N 15 83.2914 0.1 . 1 . . . . . . . . 5920 1 711 . 1 1 62 62 ARG HE H 1 7.6584 0.02 . 1 . . . . . . . . 5920 1 712 . 1 1 63 63 ARG N N 15 119.53 0.1 . 1 . . . . . . . . 5920 1 713 . 1 1 63 63 ARG H H 1 8.2474 0.02 . 1 . . . . . . . . 5920 1 714 . 1 1 63 63 ARG C C 13 178.419 0.1 . 1 . . . . . . . . 5920 1 715 . 1 1 63 63 ARG CA C 13 58.7004 0.1 . 1 . . . . . . . . 5920 1 716 . 1 1 63 63 ARG HA H 1 4.0639 0.02 . 1 . . . . . . . . 5920 1 717 . 1 1 63 63 ARG CB C 13 29.6809 0.1 . 1 . . . . . . . . 5920 1 718 . 1 1 63 63 ARG HB2 H 1 1.8667 0.02 . 1 . . . . . . . . 5920 1 719 . 1 1 63 63 ARG HB3 H 1 1.8667 0.02 . 1 . . . . . . . . 5920 1 720 . 1 1 63 63 ARG CG C 13 27.6796 0.1 . 1 . . . . . . . . 5920 1 721 . 1 1 63 63 ARG HG2 H 1 1.6624 0.02 . 2 . . . . . . . . 5920 1 722 . 1 1 63 63 ARG HG3 H 1 1.8802 0.02 . 2 . . . . . . . . 5920 1 723 . 1 1 63 63 ARG CD C 13 42.9514 0.1 . 1 . . . . . . . . 5920 1 724 . 1 1 63 63 ARG HD2 H 1 2.9873 0.02 . 2 . . . . . . . . 5920 1 725 . 1 1 63 63 ARG HD3 H 1 3.1395 0.02 . 2 . . . . . . . . 5920 1 726 . 1 1 63 63 ARG NE N 15 84.946 0.1 . 1 . . . . . . . . 5920 1 727 . 1 1 63 63 ARG HE H 1 7.8451 0.02 . 1 . . . . . . . . 5920 1 728 . 1 1 64 64 LEU N N 15 117.108 0.1 . 1 . . . . . . . . 5920 1 729 . 1 1 64 64 LEU H H 1 7.8534 0.02 . 1 . . . . . . . . 5920 1 730 . 1 1 64 64 LEU C C 13 175.984 0.1 . 1 . . . . . . . . 5920 1 731 . 1 1 64 64 LEU CA C 13 54.0669 0.1 . 1 . . . . . . . . 5920 1 732 . 1 1 64 64 LEU HA H 1 4.3382 0.02 . 1 . . . . . . . . 5920 1 733 . 1 1 64 64 LEU CB C 13 43.0734 0.1 . 1 . . . . . . . . 5920 1 734 . 1 1 64 64 LEU HB2 H 1 1.6384 0.02 . 2 . . . . . . . . 5920 1 735 . 1 1 64 64 LEU HB3 H 1 1.7262 0.02 . 2 . . . . . . . . 5920 1 736 . 1 1 64 64 LEU CG C 13 28.8569 0.1 . 1 . . . . . . . . 5920 1 737 . 1 1 64 64 LEU HG H 1 0.8573 0.02 . 1 . . . . . . . . 5920 1 738 . 1 1 64 64 LEU CD1 C 13 26.4682 0.1 . 2 . . . . . . . . 5920 1 739 . 1 1 64 64 LEU HD11 H 1 1.7948 0.02 . 2 . . . . . . . . 5920 1 740 . 1 1 64 64 LEU HD12 H 1 1.7948 0.02 . 2 . . . . . . . . 5920 1 741 . 1 1 64 64 LEU HD13 H 1 1.7948 0.02 . 2 . . . . . . . . 5920 1 742 . 1 1 64 64 LEU CD2 C 13 22.8505 0.1 . 2 . . . . . . . . 5920 1 743 . 1 1 64 64 LEU HD21 H 1 0.8347 0.02 . 2 . . . . . . . . 5920 1 744 . 1 1 64 64 LEU HD22 H 1 0.8347 0.02 . 2 . . . . . . . . 5920 1 745 . 1 1 64 64 LEU HD23 H 1 0.8347 0.02 . 2 . . . . . . . . 5920 1 746 . 1 1 65 65 ASN N N 15 117.974 0.1 . 1 . . . . . . . . 5920 1 747 . 1 1 65 65 ASN H H 1 8.0244 0.02 . 1 . . . . . . . . 5920 1 748 . 1 1 65 65 ASN C C 13 173.69 0.1 . 1 . . . . . . . . 5920 1 749 . 1 1 65 65 ASN CA C 13 53.8609 0.1 . 1 . . . . . . . . 5920 1 750 . 1 1 65 65 ASN HA H 1 4.3486 0.02 . 1 . . . . . . . . 5920 1 751 . 1 1 65 65 ASN CB C 13 36.9939 0.1 . 1 . . . . . . . . 5920 1 752 . 1 1 65 65 ASN HB2 H 1 2.7247 0.02 . 2 . . . . . . . . 5920 1 753 . 1 1 65 65 ASN HB3 H 1 3.164 0.02 . 2 . . . . . . . . 5920 1 754 . 1 1 65 65 ASN ND2 N 15 112.51 0.1 . 1 . . . . . . . . 5920 1 755 . 1 1 65 65 ASN HD21 H 1 6.8714 0.02 . 2 . . . . . . . . 5920 1 756 . 1 1 65 65 ASN HD22 H 1 7.6114 0.02 . 2 . . . . . . . . 5920 1 757 . 1 1 66 66 MET N N 15 116.154 0.1 . 1 . . . . . . . . 5920 1 758 . 1 1 66 66 MET H H 1 8.3794 0.02 . 1 . . . . . . . . 5920 1 759 . 1 1 66 66 MET C C 13 175.096 0.1 . 1 . . . . . . . . 5920 1 760 . 1 1 66 66 MET CA C 13 53.7249 0.1 . 1 . . . . . . . . 5920 1 761 . 1 1 66 66 MET HA H 1 4.7269 0.02 . 1 . . . . . . . . 5920 1 762 . 1 1 66 66 MET CB C 13 37.9864 0.1 . 1 . . . . . . . . 5920 1 763 . 1 1 66 66 MET HB2 H 1 1.7532 0.02 . 2 . . . . . . . . 5920 1 764 . 1 1 66 66 MET HB3 H 1 1.9989 0.02 . 2 . . . . . . . . 5920 1 765 . 1 1 66 66 MET CG C 13 30.5303 0.1 . 1 . . . . . . . . 5920 1 766 . 1 1 66 66 MET HG2 H 1 2.4275 0.02 . 2 . . . . . . . . 5920 1 767 . 1 1 66 66 MET HG3 H 1 2.5833 0.02 . 2 . . . . . . . . 5920 1 768 . 1 1 66 66 MET CE C 13 26.7120 0.1 . 1 . . . . . . . . 5920 1 769 . 1 1 66 66 MET HE1 H 1 2.0137 0.02 . 1 . . . . . . . . 5920 1 770 . 1 1 66 66 MET HE2 H 1 2.0137 0.02 . 1 . . . . . . . . 5920 1 771 . 1 1 66 66 MET HE3 H 1 2.0137 0.02 . 1 . . . . . . . . 5920 1 772 . 1 1 67 67 HIS N N 15 119.678 0.1 . 1 . . . . . . . . 5920 1 773 . 1 1 67 67 HIS H H 1 8.9024 0.02 . 1 . . . . . . . . 5920 1 774 . 1 1 67 67 HIS C C 13 176.895 0.1 . 1 . . . . . . . . 5920 1 775 . 1 1 67 67 HIS CA C 13 56.0079 0.1 . 1 . . . . . . . . 5920 1 776 . 1 1 67 67 HIS HA H 1 4.6709 0.02 . 1 . . . . . . . . 5920 1 777 . 1 1 67 67 HIS CB C 13 28.4259 0.1 . 1 . . . . . . . . 5920 1 778 . 1 1 67 67 HIS HB2 H 1 3.2969 0.02 . 2 . . . . . . . . 5920 1 779 . 1 1 67 67 HIS HB3 H 1 3.5716 0.02 . 2 . . . . . . . . 5920 1 780 . 1 1 68 68 ARG N N 15 127.078 0.1 . 1 . . . . . . . . 5920 1 781 . 1 1 68 68 ARG H H 1 9.5944 0.02 . 1 . . . . . . . . 5920 1 782 . 1 1 68 68 ARG C C 13 178.45 0.1 . 1 . . . . . . . . 5920 1 783 . 1 1 68 68 ARG CA C 13 60.6244 0.1 . 1 . . . . . . . . 5920 1 784 . 1 1 68 68 ARG HA H 1 3.6564 0.02 . 1 . . . . . . . . 5920 1 785 . 1 1 68 68 ARG CB C 13 29.5834 0.1 . 1 . . . . . . . . 5920 1 786 . 1 1 68 68 ARG HB2 H 1 1.876 0.02 . 2 . . . . . . . . 5920 1 787 . 1 1 68 68 ARG HB3 H 1 2.019 0.02 . 2 . . . . . . . . 5920 1 788 . 1 1 68 68 ARG CG C 13 27.4025 0.1 . 1 . . . . . . . . 5920 1 789 . 1 1 68 68 ARG HG2 H 1 1.5607 0.02 . 2 . . . . . . . . 5920 1 790 . 1 1 68 68 ARG HG3 H 1 1.6563 0.02 . 2 . . . . . . . . 5920 1 791 . 1 1 68 68 ARG CD C 13 43.1456 0.1 . 1 . . . . . . . . 5920 1 792 . 1 1 68 68 ARG HD2 H 1 3.2611 0.02 . 2 . . . . . . . . 5920 1 793 . 1 1 68 68 ARG HD3 H 1 3.2946 0.02 . 2 . . . . . . . . 5920 1 794 . 1 1 68 68 ARG NE N 15 83.843 0.1 . 1 . . . . . . . . 5920 1 795 . 1 1 68 68 ARG HE H 1 7.4876 0.02 . 1 . . . . . . . . 5920 1 796 . 1 1 69 69 ARG N N 15 117.551 0.1 . 1 . . . . . . . . 5920 1 797 . 1 1 69 69 ARG H H 1 9.3952 0.02 . 1 . . . . . . . . 5920 1 798 . 1 1 69 69 ARG C C 13 178.69 0.1 . 1 . . . . . . . . 5920 1 799 . 1 1 69 69 ARG CA C 13 58.9004 0.1 . 1 . . . . . . . . 5920 1 800 . 1 1 69 69 ARG HA H 1 4.1883 0.02 . 1 . . . . . . . . 5920 1 801 . 1 1 69 69 ARG CB C 13 29.4829 0.1 . 1 . . . . . . . . 5920 1 802 . 1 1 69 69 ARG HB2 H 1 1.8311 0.02 . 2 . . . . . . . . 5920 1 803 . 1 1 69 69 ARG HB3 H 1 1.8992 0.02 . 2 . . . . . . . . 5920 1 804 . 1 1 69 69 ARG CG C 13 27.2944 0.1 . 1 . . . . . . . . 5920 1 805 . 1 1 69 69 ARG HG2 H 1 1.6599 0.02 . 2 . . . . . . . . 5920 1 806 . 1 1 69 69 ARG HG3 H 1 1.7264 0.02 . 2 . . . . . . . . 5920 1 807 . 1 1 69 69 ARG CD C 13 42.7573 0.1 . 1 . . . . . . . . 5920 1 808 . 1 1 69 69 ARG HD2 H 1 3.2314 0.02 . 1 . . . . . . . . 5920 1 809 . 1 1 69 69 ARG HD3 H 1 3.2314 0.02 . 1 . . . . . . . . 5920 1 810 . 1 1 69 69 ARG NE N 15 84.7514 0.1 . 1 . . . . . . . . 5920 1 811 . 1 1 69 69 ARG HE H 1 7.4889 0.02 . 1 . . . . . . . . 5920 1 812 . 1 1 70 70 THR N N 15 116.904 0.1 . 1 . . . . . . . . 5920 1 813 . 1 1 70 70 THR H H 1 6.9814 0.02 . 1 . . . . . . . . 5920 1 814 . 1 1 70 70 THR C C 13 176.17 0.1 . 1 . . . . . . . . 5920 1 815 . 1 1 70 70 THR CA C 13 65.5209 0.1 . 1 . . . . . . . . 5920 1 816 . 1 1 70 70 THR HA H 1 3.9507 0.02 . 1 . . . . . . . . 5920 1 817 . 1 1 70 70 THR CB C 13 68.2234 0.1 . 1 . . . . . . . . 5920 1 818 . 1 1 70 70 THR HB H 1 4.3365 0.02 . 1 . . . . . . . . 5920 1 819 . 1 1 70 70 THR CG2 C 13 22.0488 0.1 . 1 . . . . . . . . 5920 1 820 . 1 1 70 70 THR HG21 H 1 1.3742 0.02 . 1 . . . . . . . . 5920 1 821 . 1 1 70 70 THR HG22 H 1 1.3742 0.02 . 1 . . . . . . . . 5920 1 822 . 1 1 70 70 THR HG23 H 1 1.3742 0.02 . 1 . . . . . . . . 5920 1 823 . 1 1 71 71 LEU N N 15 121.786 0.1 . 1 . . . . . . . . 5920 1 824 . 1 1 71 71 LEU H H 1 7.6664 0.02 . 1 . . . . . . . . 5920 1 825 . 1 1 71 71 LEU C C 13 177.998 0.1 . 1 . . . . . . . . 5920 1 826 . 1 1 71 71 LEU CA C 13 57.4874 0.1 . 1 . . . . . . . . 5920 1 827 . 1 1 71 71 LEU HA H 1 4.1047 0.02 . 1 . . . . . . . . 5920 1 828 . 1 1 71 71 LEU CB C 13 40.6429 0.1 . 1 . . . . . . . . 5920 1 829 . 1 1 71 71 LEU HB2 H 1 1.4452 0.02 . 2 . . . . . . . . 5920 1 830 . 1 1 71 71 LEU HB3 H 1 1.9007 0.02 . 2 . . . . . . . . 5920 1 831 . 1 1 71 71 LEU CG C 13 28.2144 0.1 . 1 . . . . . . . . 5920 1 832 . 1 1 71 71 LEU HG H 1 0.9319 0.02 . 1 . . . . . . . . 5920 1 833 . 1 1 71 71 LEU CD1 C 13 27.1161 0.1 . 2 . . . . . . . . 5920 1 834 . 1 1 71 71 LEU HD11 H 1 1.44332 0.02 . 2 . . . . . . . . 5920 1 835 . 1 1 71 71 LEU HD12 H 1 1.44332 0.02 . 2 . . . . . . . . 5920 1 836 . 1 1 71 71 LEU HD13 H 1 1.44332 0.02 . 2 . . . . . . . . 5920 1 837 . 1 1 71 71 LEU CD2 C 13 22.7776 0.1 . 2 . . . . . . . . 5920 1 838 . 1 1 71 71 LEU HD21 H 1 0.7965 0.02 . 2 . . . . . . . . 5920 1 839 . 1 1 71 71 LEU HD22 H 1 0.7965 0.02 . 2 . . . . . . . . 5920 1 840 . 1 1 71 71 LEU HD23 H 1 0.7965 0.02 . 2 . . . . . . . . 5920 1 841 . 1 1 72 72 GLN N N 15 117.206 0.1 . 1 . . . . . . . . 5920 1 842 . 1 1 72 72 GLN H H 1 8.8094 0.02 . 1 . . . . . . . . 5920 1 843 . 1 1 72 72 GLN C C 13 178.72 0.1 . 1 . . . . . . . . 5920 1 844 . 1 1 72 72 GLN CA C 13 59.3194 0.1 . 1 . . . . . . . . 5920 1 845 . 1 1 72 72 GLN HA H 1 3.8743 0.02 . 1 . . . . . . . . 5920 1 846 . 1 1 72 72 GLN CB C 13 28.6684 0.1 . 1 . . . . . . . . 5920 1 847 . 1 1 72 72 GLN HB2 H 1 2.076 0.02 . 2 . . . . . . . . 5920 1 848 . 1 1 72 72 GLN HB3 H 1 2.2224 0.02 . 2 . . . . . . . . 5920 1 849 . 1 1 72 72 GLN CG C 13 34.4625 0.1 . 1 . . . . . . . . 5920 1 850 . 1 1 72 72 GLN HG2 H 1 2.3699 0.02 . 2 . . . . . . . . 5920 1 851 . 1 1 72 72 GLN HG3 H 1 2.4894 0.02 . 2 . . . . . . . . 5920 1 852 . 1 1 72 72 GLN NE2 N 15 112.225 0.1 . 1 . . . . . . . . 5920 1 853 . 1 1 72 72 GLN HE21 H 1 6.9814 0.02 . 2 . . . . . . . . 5920 1 854 . 1 1 72 72 GLN HE22 H 1 7.5414 0.02 . 2 . . . . . . . . 5920 1 855 . 1 1 73 73 ARG N N 15 118.666 0.1 . 1 . . . . . . . . 5920 1 856 . 1 1 73 73 ARG H H 1 7.6254 0.02 . 1 . . . . . . . . 5920 1 857 . 1 1 73 73 ARG C C 13 178.845 0.1 . 1 . . . . . . . . 5920 1 858 . 1 1 73 73 ARG CA C 13 59.2334 0.1 . 1 . . . . . . . . 5920 1 859 . 1 1 73 73 ARG HA H 1 4.1021 0.02 . 1 . . . . . . . . 5920 1 860 . 1 1 73 73 ARG CB C 13 29.9494 0.1 . 1 . . . . . . . . 5920 1 861 . 1 1 73 73 ARG HB2 H 1 1.9917 0.02 . 1 . . . . . . . . 5920 1 862 . 1 1 73 73 ARG HB3 H 1 1.9917 0.02 . 1 . . . . . . . . 5920 1 863 . 1 1 73 73 ARG CG C 13 27.5625 0.1 . 1 . . . . . . . . 5920 1 864 . 1 1 73 73 ARG HG2 H 1 1.6422 0.02 . 2 . . . . . . . . 5920 1 865 . 1 1 73 73 ARG HG3 H 1 1.8397 0.02 . 2 . . . . . . . . 5920 1 866 . 1 1 73 73 ARG CD C 13 42.8139 0.1 . 1 . . . . . . . . 5920 1 867 . 1 1 73 73 ARG HD2 H 1 3.2301 0.02 . 1 . . . . . . . . 5920 1 868 . 1 1 73 73 ARG HD3 H 1 3.2301 0.02 . 1 . . . . . . . . 5920 1 869 . 1 1 73 73 ARG NE N 15 84.203 0.1 . 1 . . . . . . . . 5920 1 870 . 1 1 73 73 ARG HE H 1 7.4424 0.02 . 1 . . . . . . . . 5920 1 871 . 1 1 74 74 ILE N N 15 120.916 0.1 . 1 . . . . . . . . 5920 1 872 . 1 1 74 74 ILE H H 1 7.6914 0.02 . 1 . . . . . . . . 5920 1 873 . 1 1 74 74 ILE C C 13 178.694 0.1 . 1 . . . . . . . . 5920 1 874 . 1 1 74 74 ILE CA C 13 65.2064 0.1 . 1 . . . . . . . . 5920 1 875 . 1 1 74 74 ILE HA H 1 3.7061 0.02 . 1 . . . . . . . . 5920 1 876 . 1 1 74 74 ILE CB C 13 38.7089 0.1 . 1 . . . . . . . . 5920 1 877 . 1 1 74 74 ILE HB H 1 1.989 0.02 . 1 . . . . . . . . 5920 1 878 . 1 1 74 74 ILE CG1 C 13 29.3762 0.1 . 1 . . . . . . . . 5920 1 879 . 1 1 74 74 ILE HG12 H 1 1.1074 0.02 . 2 . . . . . . . . 5920 1 880 . 1 1 74 74 ILE HG13 H 1 1.8626 0.02 . 2 . . . . . . . . 5920 1 881 . 1 1 74 74 ILE CG2 C 13 16.8653 0.1 . 1 . . . . . . . . 5920 1 882 . 1 1 74 74 ILE HG21 H 1 0.9675 0.02 . 1 . . . . . . . . 5920 1 883 . 1 1 74 74 ILE HG22 H 1 0.9675 0.02 . 1 . . . . . . . . 5920 1 884 . 1 1 74 74 ILE HG23 H 1 0.9675 0.02 . 1 . . . . . . . . 5920 1 885 . 1 1 74 74 ILE CD1 C 13 14.2288 0.1 . 1 . . . . . . . . 5920 1 886 . 1 1 74 74 ILE HD11 H 1 0.8591 0.02 . 1 . . . . . . . . 5920 1 887 . 1 1 74 74 ILE HD12 H 1 0.8591 0.02 . 1 . . . . . . . . 5920 1 888 . 1 1 74 74 ILE HD13 H 1 0.8591 0.02 . 1 . . . . . . . . 5920 1 889 . 1 1 75 75 LEU N N 15 118.269 0.1 . 1 . . . . . . . . 5920 1 890 . 1 1 75 75 LEU H H 1 8.4894 0.02 . 1 . . . . . . . . 5920 1 891 . 1 1 75 75 LEU C C 13 178.984 0.1 . 1 . . . . . . . . 5920 1 892 . 1 1 75 75 LEU CA C 13 57.0594 0.1 . 1 . . . . . . . . 5920 1 893 . 1 1 75 75 LEU HA H 1 3.9437 0.02 . 1 . . . . . . . . 5920 1 894 . 1 1 75 75 LEU CB C 13 41.2924 0.1 . 1 . . . . . . . . 5920 1 895 . 1 1 75 75 LEU HB2 H 1 1.2973 0.02 . 2 . . . . . . . . 5920 1 896 . 1 1 75 75 LEU HB3 H 1 1.7229 0.02 . 2 . . . . . . . . 5920 1 897 . 1 1 75 75 LEU CG C 13 25.9037 0.1 . 1 . . . . . . . . 5920 1 898 . 1 1 75 75 LEU HG H 1 1.5372 0.02 . 1 . . . . . . . . 5920 1 899 . 1 1 75 75 LEU CD1 C 13 25.789 0.1 . 2 . . . . . . . . 5920 1 900 . 1 1 75 75 LEU HD11 H 1 0.327 0.02 . 2 . . . . . . . . 5920 1 901 . 1 1 75 75 LEU HD12 H 1 0.327 0.02 . 2 . . . . . . . . 5920 1 902 . 1 1 75 75 LEU HD13 H 1 0.327 0.02 . 2 . . . . . . . . 5920 1 903 . 1 1 75 75 LEU CD2 C 13 20.996 0.1 . 2 . . . . . . . . 5920 1 904 . 1 1 75 75 LEU HD21 H 1 0.2784 0.02 . 2 . . . . . . . . 5920 1 905 . 1 1 75 75 LEU HD22 H 1 0.2784 0.02 . 2 . . . . . . . . 5920 1 906 . 1 1 75 75 LEU HD23 H 1 0.2784 0.02 . 2 . . . . . . . . 5920 1 907 . 1 1 76 76 ALA N N 15 119.448 0.1 . 1 . . . . . . . . 5920 1 908 . 1 1 76 76 ALA H H 1 7.7144 0.02 . 1 . . . . . . . . 5920 1 909 . 1 1 76 76 ALA C C 13 178.744 0.1 . 1 . . . . . . . . 5920 1 910 . 1 1 76 76 ALA CA C 13 53.4269 0.1 . 1 . . . . . . . . 5920 1 911 . 1 1 76 76 ALA HA H 1 4.1974 0.02 . 1 . . . . . . . . 5920 1 912 . 1 1 76 76 ALA CB C 13 18.5909 0.1 . 1 . . . . . . . . 5920 1 913 . 1 1 76 76 ALA HB1 H 1 1.4817 0.02 . 1 . . . . . . . . 5920 1 914 . 1 1 76 76 ALA HB2 H 1 1.4817 0.02 . 1 . . . . . . . . 5920 1 915 . 1 1 76 76 ALA HB3 H 1 1.4817 0.02 . 1 . . . . . . . . 5920 1 916 . 1 1 77 77 LYS N N 15 117.5 0.1 . 1 . . . . . . . . 5920 1 917 . 1 1 77 77 LYS H H 1 7.5404 0.02 . 1 . . . . . . . . 5920 1 918 . 1 1 77 77 LYS C C 13 177.054 0.1 . 1 . . . . . . . . 5920 1 919 . 1 1 77 77 LYS CA C 13 56.7679 0.1 . 1 . . . . . . . . 5920 1 920 . 1 1 77 77 LYS HA H 1 4.1917 0.02 . 1 . . . . . . . . 5920 1 921 . 1 1 77 77 LYS CB C 13 32.7934 0.1 . 1 . . . . . . . . 5920 1 922 . 1 1 77 77 LYS HB2 H 1 1.8599 0.02 . 1 . . . . . . . . 5920 1 923 . 1 1 77 77 LYS HB3 H 1 1.8599 0.02 . 1 . . . . . . . . 5920 1 924 . 1 1 77 77 LYS CG C 13 24.7071 0.1 . 1 . . . . . . . . 5920 1 925 . 1 1 77 77 LYS HG2 H 1 1.438 0.02 . 2 . . . . . . . . 5920 1 926 . 1 1 77 77 LYS HG3 H 1 1.5409 0.02 . 2 . . . . . . . . 5920 1 927 . 1 1 77 77 LYS CD C 13 28.9566 0.1 . 1 . . . . . . . . 5920 1 928 . 1 1 77 77 LYS HD2 H 1 1.6443 0.02 . 1 . . . . . . . . 5920 1 929 . 1 1 77 77 LYS HD3 H 1 1.6443 0.02 . 1 . . . . . . . . 5920 1 930 . 1 1 77 77 LYS CE C 13 41.8628 0.1 . 1 . . . . . . . . 5920 1 931 . 1 1 77 77 LYS HE2 H 1 2.9183 0.02 . 1 . . . . . . . . 5920 1 932 . 1 1 77 77 LYS HE3 H 1 2.9183 0.02 . 1 . . . . . . . . 5920 1 933 . 1 1 78 78 ARG N N 15 118.073 0.1 . 1 . . . . . . . . 5920 1 934 . 1 1 78 78 ARG H H 1 7.8804 0.02 . 1 . . . . . . . . 5920 1 935 . 1 1 78 78 ARG C C 13 175.89 0.1 . 1 . . . . . . . . 5920 1 936 . 1 1 78 78 ARG CA C 13 55.3799 0.1 . 1 . . . . . . . . 5920 1 937 . 1 1 78 78 ARG HA H 1 4.0724 0.02 . 1 . . . . . . . . 5920 1 938 . 1 1 78 78 ARG CB C 13 30.0199 0.1 . 1 . . . . . . . . 5920 1 939 . 1 1 78 78 ARG HB2 H 1 1.3291 0.02 . 1 . . . . . . . . 5920 1 940 . 1 1 78 78 ARG HB3 H 1 1.3291 0.02 . 1 . . . . . . . . 5920 1 941 . 1 1 78 78 ARG CG C 13 26.5145 0.1 . 1 . . . . . . . . 5920 1 942 . 1 1 78 78 ARG HG2 H 1 1.3185 0.02 . 2 . . . . . . . . 5920 1 943 . 1 1 78 78 ARG HG3 H 1 1.2083 0.02 . 2 . . . . . . . . 5920 1 944 . 1 1 78 78 ARG CD C 13 42.5314 0.1 . 1 . . . . . . . . 5920 1 945 . 1 1 78 78 ARG HD2 H 1 2.6576 0.02 . 1 . . . . . . . . 5920 1 946 . 1 1 78 78 ARG HD3 H 1 2.6576 0.02 . 1 . . . . . . . . 5920 1 947 . 1 1 78 78 ARG NE N 15 84.573 0.1 . 1 . . . . . . . . 5920 1 948 . 1 1 78 78 ARG HE H 1 7.0218 0.02 . 1 . . . . . . . . 5920 1 949 . 1 1 79 79 SER N N 15 116.889 0.1 . 1 . . . . . . . . 5920 1 950 . 1 1 79 79 SER H H 1 8.0114 0.02 . 1 . . . . . . . . 5920 1 951 . 1 1 79 79 SER C C 13 172.54 0.1 . 1 . . . . . . . . 5920 1 952 . 1 1 79 79 SER CA C 13 56.2344 0.1 . 1 . . . . . . . . 5920 1 953 . 1 1 79 79 SER HA H 1 4.3334 0.02 . 1 . . . . . . . . 5920 1 954 . 1 1 79 79 SER CB C 13 62.7404 0.1 . 1 . . . . . . . . 5920 1 955 . 1 1 79 79 SER HB2 H 1 3.639 0.02 . 2 . . . . . . . . 5920 1 956 . 1 1 79 79 SER HB3 H 1 3.7561 0.02 . 2 . . . . . . . . 5920 1 957 . 1 1 80 80 PRO C C 13 176.045 0.1 . 1 . . . . . . . . 5920 1 958 . 1 1 80 80 PRO CA C 13 63.1104 0.1 . 1 . . . . . . . . 5920 1 959 . 1 1 80 80 PRO HA H 1 4.4274 0.02 . 1 . . . . . . . . 5920 1 960 . 1 1 80 80 PRO CB C 13 31.8134 0.1 . 1 . . . . . . . . 5920 1 961 . 1 1 80 80 PRO HB2 H 1 1.9514 0.02 . 2 . . . . . . . . 5920 1 962 . 1 1 80 80 PRO HB3 H 1 2.2814 0.02 . 2 . . . . . . . . 5920 1 963 . 1 1 80 80 PRO CG C 13 27.1597 0.1 . 1 . . . . . . . . 5920 1 964 . 1 1 80 80 PRO HG2 H 1 1.9614 0.02 . 1 . . . . . . . . 5920 1 965 . 1 1 80 80 PRO CD C 13 50.6059 0.1 . 1 . . . . . . . . 5920 1 966 . 1 1 80 80 PRO HD2 H 1 3.5474 0.02 . 2 . . . . . . . . 5920 1 967 . 1 1 80 80 PRO HD3 H 1 3.6094 0.02 . 2 . . . . . . . . 5920 1 968 . 1 1 81 81 ARG N N 15 126.463 0.1 . 1 . . . . . . . . 5920 1 969 . 1 1 81 81 ARG H H 1 8.1214 0.02 . 1 . . . . . . . . 5920 1 970 . 1 1 81 81 ARG C C 13 181.268 0.1 . 1 . . . . . . . . 5920 1 971 . 1 1 81 81 ARG CA C 13 57.3604 0.1 . 1 . . . . . . . . 5920 1 972 . 1 1 81 81 ARG HA H 1 4.129 0.02 . 1 . . . . . . . . 5920 1 973 . 1 1 81 81 ARG CB C 13 31.1694 0.1 . 1 . . . . . . . . 5920 1 974 . 1 1 81 81 ARG HB2 H 1 1.7261 0.02 . 2 . . . . . . . . 5920 1 975 . 1 1 81 81 ARG HB3 H 1 1.8463 0.02 . 2 . . . . . . . . 5920 1 976 . 1 1 81 81 ARG CG C 13 27.0563 0.1 . 1 . . . . . . . . 5920 1 977 . 1 1 81 81 ARG HG2 H 1 1.6229 0.02 . 1 . . . . . . . . 5920 1 978 . 1 1 81 81 ARG HG3 H 1 1.6229 0.02 . 1 . . . . . . . . 5920 1 979 . 1 1 81 81 ARG CD C 13 43.2899 0.1 . 1 . . . . . . . . 5920 1 980 . 1 1 81 81 ARG HD2 H 1 3.1989 0.02 . 1 . . . . . . . . 5920 1 981 . 1 1 81 81 ARG HD3 H 1 3.1989 0.02 . 1 . . . . . . . . 5920 1 stop_ save_