data_5357 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5357 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for tm1112 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-04-25 _Entry.Accession_date 2002-04-29 _Entry.Last_release_date 2006-04-06 _Entry.Original_release_date 2006-04-06 _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 Cheryl Arrowsmith . H. . 5357 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5357 coupling_constants 1 5357 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 388 5357 '1H chemical shifts' 616 5357 '15N chemical shifts' 89 5357 'coupling constants' 60 5357 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 . . 2006-04-06 2002-04-25 original author . 5357 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5357 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and fold of tm1112' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cheryl Arrowsmith . H. . 5357 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tm1112 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tm1112 _Assembly.Entry_ID 5357 _Assembly.ID 1 _Assembly.Name tm1112 _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 5357 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 'tm1112 1 monomer' 1 $tm1112 . . . native . . . . . 5357 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LKN . . . . . . 5357 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID tm1112 system 5357 1 tm1112 abbreviation 5357 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tm1112 _Entity.Sf_category entity _Entity.Sf_framecode tm1112 _Entity.Entry_ID 5357 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name tm1112 _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 ; MEVKIEKPTPEKLKELSVEK WPIWEKEVSEFDWYYDTNET CYILEGKVEVTTEDGKKYVI EKGDLVTFPKGLRCRWKVLE PVRKHYNLF ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . REF NP_228918 . 'hypothetical protein TM1112 [Thermotoga maritima MSB8]' . . . . . 100.00 89 100.00 100.00 2.25e-43 . . . . 5357 1 . . REF YP_001245213 . 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' . . . . . 97.75 87 98.85 100.00 6.43e-42 . . . . 5357 1 . . GenBank AAD36188 . 'hypothetical protein TM_1112 [Thermotoga maritima MSB8]' . . . . . 100.00 89 100.00 100.00 2.25e-43 . . . . 5357 1 . . GenBank ABQ47637 . 'protein of unknown function DUF861, cupin_3 [Thermotoga petrophila RKU-1]' . . . . . 97.75 87 98.85 100.00 6.43e-42 . . . . 5357 1 . . PDB 1LKN . 'Solution Nmr Structure Of Protein Tm_1112 From Thermotoga Maritima. Ontario Centre For Structural Proteomics Target Tm1112_1_89; Northeast Structural Genomics Consortium Target Vt74.' . . . . . 100.00 89 100.00 100.00 2.25e-43 . . . . 5357 1 . . PDB 1O5U . 'Crystal Structure Of A Novel Thermotoga Maritima Enzyme (Tm1112) From Thermotoga Maritima At 1.83 A Resolution' . . . . . 100.00 101 100.00 100.00 8.25e-44 . . . . 5357 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID tm1112 common 5357 1 tm1112 abbreviation 5357 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 . 5357 1 2 . GLU . 5357 1 3 . VAL . 5357 1 4 . LYS . 5357 1 5 . ILE . 5357 1 6 . GLU . 5357 1 7 . LYS . 5357 1 8 . PRO . 5357 1 9 . THR . 5357 1 10 . PRO . 5357 1 11 . GLU . 5357 1 12 . LYS . 5357 1 13 . LEU . 5357 1 14 . LYS . 5357 1 15 . GLU . 5357 1 16 . LEU . 5357 1 17 . SER . 5357 1 18 . VAL . 5357 1 19 . GLU . 5357 1 20 . LYS . 5357 1 21 . TRP . 5357 1 22 . PRO . 5357 1 23 . ILE . 5357 1 24 . TRP . 5357 1 25 . GLU . 5357 1 26 . LYS . 5357 1 27 . GLU . 5357 1 28 . VAL . 5357 1 29 . SER . 5357 1 30 . GLU . 5357 1 31 . PHE . 5357 1 32 . ASP . 5357 1 33 . TRP . 5357 1 34 . TYR . 5357 1 35 . TYR . 5357 1 36 . ASP . 5357 1 37 . THR . 5357 1 38 . ASN . 5357 1 39 . GLU . 5357 1 40 . THR . 5357 1 41 . CYS . 5357 1 42 . TYR . 5357 1 43 . ILE . 5357 1 44 . LEU . 5357 1 45 . GLU . 5357 1 46 . GLY . 5357 1 47 . LYS . 5357 1 48 . VAL . 5357 1 49 . GLU . 5357 1 50 . VAL . 5357 1 51 . THR . 5357 1 52 . THR . 5357 1 53 . GLU . 5357 1 54 . ASP . 5357 1 55 . GLY . 5357 1 56 . LYS . 5357 1 57 . LYS . 5357 1 58 . TYR . 5357 1 59 . VAL . 5357 1 60 . ILE . 5357 1 61 . GLU . 5357 1 62 . LYS . 5357 1 63 . GLY . 5357 1 64 . ASP . 5357 1 65 . LEU . 5357 1 66 . VAL . 5357 1 67 . THR . 5357 1 68 . PHE . 5357 1 69 . PRO . 5357 1 70 . LYS . 5357 1 71 . GLY . 5357 1 72 . LEU . 5357 1 73 . ARG . 5357 1 74 . CYS . 5357 1 75 . ARG . 5357 1 76 . TRP . 5357 1 77 . LYS . 5357 1 78 . VAL . 5357 1 79 . LEU . 5357 1 80 . GLU . 5357 1 81 . PRO . 5357 1 82 . VAL . 5357 1 83 . ARG . 5357 1 84 . LYS . 5357 1 85 . HIS . 5357 1 86 . TYR . 5357 1 87 . ASN . 5357 1 88 . LEU . 5357 1 89 . PHE . 5357 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 5357 1 . GLU 2 2 5357 1 . VAL 3 3 5357 1 . LYS 4 4 5357 1 . ILE 5 5 5357 1 . GLU 6 6 5357 1 . LYS 7 7 5357 1 . PRO 8 8 5357 1 . THR 9 9 5357 1 . PRO 10 10 5357 1 . GLU 11 11 5357 1 . LYS 12 12 5357 1 . LEU 13 13 5357 1 . LYS 14 14 5357 1 . GLU 15 15 5357 1 . LEU 16 16 5357 1 . SER 17 17 5357 1 . VAL 18 18 5357 1 . GLU 19 19 5357 1 . LYS 20 20 5357 1 . TRP 21 21 5357 1 . PRO 22 22 5357 1 . ILE 23 23 5357 1 . TRP 24 24 5357 1 . GLU 25 25 5357 1 . LYS 26 26 5357 1 . GLU 27 27 5357 1 . VAL 28 28 5357 1 . SER 29 29 5357 1 . GLU 30 30 5357 1 . PHE 31 31 5357 1 . ASP 32 32 5357 1 . TRP 33 33 5357 1 . TYR 34 34 5357 1 . TYR 35 35 5357 1 . ASP 36 36 5357 1 . THR 37 37 5357 1 . ASN 38 38 5357 1 . GLU 39 39 5357 1 . THR 40 40 5357 1 . CYS 41 41 5357 1 . TYR 42 42 5357 1 . ILE 43 43 5357 1 . LEU 44 44 5357 1 . GLU 45 45 5357 1 . GLY 46 46 5357 1 . LYS 47 47 5357 1 . VAL 48 48 5357 1 . GLU 49 49 5357 1 . VAL 50 50 5357 1 . THR 51 51 5357 1 . THR 52 52 5357 1 . GLU 53 53 5357 1 . ASP 54 54 5357 1 . GLY 55 55 5357 1 . LYS 56 56 5357 1 . LYS 57 57 5357 1 . TYR 58 58 5357 1 . VAL 59 59 5357 1 . ILE 60 60 5357 1 . GLU 61 61 5357 1 . LYS 62 62 5357 1 . GLY 63 63 5357 1 . ASP 64 64 5357 1 . LEU 65 65 5357 1 . VAL 66 66 5357 1 . THR 67 67 5357 1 . PHE 68 68 5357 1 . PRO 69 69 5357 1 . LYS 70 70 5357 1 . GLY 71 71 5357 1 . LEU 72 72 5357 1 . ARG 73 73 5357 1 . CYS 74 74 5357 1 . ARG 75 75 5357 1 . TRP 76 76 5357 1 . LYS 77 77 5357 1 . VAL 78 78 5357 1 . LEU 79 79 5357 1 . GLU 80 80 5357 1 . PRO 81 81 5357 1 . VAL 82 82 5357 1 . ARG 83 83 5357 1 . LYS 84 84 5357 1 . HIS 85 85 5357 1 . TYR 86 86 5357 1 . ASN 87 87 5357 1 . LEU 88 88 5357 1 . PHE 89 89 5357 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 5357 _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 $tm1112 . 2336 organism . 'Thermotoga maritima' . . . Eubacteria . Thermotoga maritima . . . . . . . . . . . . . . . . . . . . . 5357 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 5357 _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 $tm1112 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5357 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5357 _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 tm1112 '[U-13C; U-15N]' . . 1 $tm1112 . . 1.0 . . mM . . . . 5357 1 stop_ save_ ####################### # Sample conditions # ####################### save_experimental_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode experimental_conditions _Sample_condition_list.Entry_ID 5357 _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 6.5 0.2 pH 5357 1 temperature 298 1 K 5357 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5357 _Software.ID 1 _Software.Name ARIA _Software.Version 3.851 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solving' 5357 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5357 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5357 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5357 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 5357 1 2 spectrometer_2 Varian INOVA . 600 . . . 5357 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 5357 _Experiment_list.ID 1 _Experiment_list.Details 'A triple-resonance probe (1H,13C, 15N) including shielded Z-gradient was employed.' 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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $experimental_conditions . . . . . . . . . . . . . . . . . . . . . 5357 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 5357 _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 1.000000000 . . . . . . . . . 5357 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5357 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5357 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_chemical_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift1 _Assigned_chem_shift_list.Entry_ID 5357 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental_conditions _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 . 5357 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 54.94 0.03 . 1 . . . . . . . . 5357 1 2 . 1 1 1 1 MET CB C 13 32.97 0.05 . 1 . . . . . . . . 5357 1 3 . 1 1 1 1 MET CG C 13 32.38 0.06 . 1 . . . . . . . . 5357 1 4 . 1 1 1 1 MET C C 13 174.73 0.00 . 1 . . . . . . . . 5357 1 5 . 1 1 1 1 MET HA H 1 4.49 0.01 . 1 . . . . . . . . 5357 1 6 . 1 1 1 1 MET HB3 H 1 2.01 0.01 . 2 . . . . . . . . 5357 1 7 . 1 1 1 1 MET HG2 H 1 2.31 0.01 . 2 . . . . . . . . 5357 1 8 . 1 1 1 1 MET HG3 H 1 2.55 0.01 . 2 . . . . . . . . 5357 1 9 . 1 1 1 1 MET H H 1 8.37 0.01 . 1 . . . . . . . . 5357 1 10 . 1 1 1 1 MET N N 15 121.89 0.00 . 1 . . . . . . . . 5357 1 11 . 1 1 2 2 GLU CA C 13 55.81 0.04 . 1 . . . . . . . . 5357 1 12 . 1 1 2 2 GLU CB C 13 32.06 0.04 . 1 . . . . . . . . 5357 1 13 . 1 1 2 2 GLU CG C 13 36.24 0.12 . 1 . . . . . . . . 5357 1 14 . 1 1 2 2 GLU C C 13 175.34 0.00 . 1 . . . . . . . . 5357 1 15 . 1 1 2 2 GLU HA H 1 4.42 0.01 . 1 . . . . . . . . 5357 1 16 . 1 1 2 2 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 5357 1 17 . 1 1 2 2 GLU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 5357 1 18 . 1 1 2 2 GLU HG2 H 1 2.26 0.02 . 2 . . . . . . . . 5357 1 19 . 1 1 2 2 GLU HG3 H 1 2.18 0.02 . 2 . . . . . . . . 5357 1 20 . 1 1 2 2 GLU H H 1 7.98 0.01 . 1 . . . . . . . . 5357 1 21 . 1 1 2 2 GLU N N 15 121.33 0.05 . 1 . . . . . . . . 5357 1 22 . 1 1 3 3 VAL CA C 13 62.40 0.01 . 1 . . . . . . . . 5357 1 23 . 1 1 3 3 VAL CB C 13 31.96 0.02 . 1 . . . . . . . . 5357 1 24 . 1 1 3 3 VAL CG1 C 13 23.04 0.04 . 2 . . . . . . . . 5357 1 25 . 1 1 3 3 VAL CG2 C 13 20.81 0.06 . 2 . . . . . . . . 5357 1 26 . 1 1 3 3 VAL C C 13 174.37 0.00 . 1 . . . . . . . . 5357 1 27 . 1 1 3 3 VAL HA H 1 3.69 0.01 . 1 . . . . . . . . 5357 1 28 . 1 1 3 3 VAL HB H 1 0.41 0.01 . 1 . . . . . . . . 5357 1 29 . 1 1 3 3 VAL HG11 H 1 0.50 0.01 . 1 . . . . . . . . 5357 1 30 . 1 1 3 3 VAL HG12 H 1 0.50 0.01 . 1 . . . . . . . . 5357 1 31 . 1 1 3 3 VAL HG13 H 1 0.50 0.01 . 1 . . . . . . . . 5357 1 32 . 1 1 3 3 VAL HG21 H 1 -0.18 0.01 . 1 . . . . . . . . 5357 1 33 . 1 1 3 3 VAL HG22 H 1 -0.18 0.01 . 1 . . . . . . . . 5357 1 34 . 1 1 3 3 VAL HG23 H 1 -0.18 0.01 . 1 . . . . . . . . 5357 1 35 . 1 1 3 3 VAL H H 1 6.96 0.01 . 1 . . . . . . . . 5357 1 36 . 1 1 3 3 VAL N N 15 123.75 0.06 . 1 . . . . . . . . 5357 1 37 . 1 1 4 4 LYS CA C 13 55.09 0.00 . 1 . . . . . . . . 5357 1 38 . 1 1 4 4 LYS CB C 13 34.62 0.05 . 1 . . . . . . . . 5357 1 39 . 1 1 4 4 LYS CD C 13 29.20 0.09 . 1 . . . . . . . . 5357 1 40 . 1 1 4 4 LYS CE C 13 41.80 0.00 . 1 . . . . . . . . 5357 1 41 . 1 1 4 4 LYS CG C 13 24.48 0.03 . 1 . . . . . . . . 5357 1 42 . 1 1 4 4 LYS C C 13 174.71 0.00 . 1 . . . . . . . . 5357 1 43 . 1 1 4 4 LYS HA H 1 4.46 0.01 . 1 . . . . . . . . 5357 1 44 . 1 1 4 4 LYS HB2 H 1 1.61 0.01 . 2 . . . . . . . . 5357 1 45 . 1 1 4 4 LYS HB3 H 1 1.75 0.01 . 2 . . . . . . . . 5357 1 46 . 1 1 4 4 LYS HD3 H 1 1.60 0.01 . 2 . . . . . . . . 5357 1 47 . 1 1 4 4 LYS HE3 H 1 2.89 0.02 . 2 . . . . . . . . 5357 1 48 . 1 1 4 4 LYS HG2 H 1 1.40 0.01 . 2 . . . . . . . . 5357 1 49 . 1 1 4 4 LYS HG3 H 1 1.30 0.01 . 2 . . . . . . . . 5357 1 50 . 1 1 4 4 LYS H H 1 7.69 0.01 . 1 . . . . . . . . 5357 1 51 . 1 1 4 4 LYS N N 15 128.30 0.05 . 1 . . . . . . . . 5357 1 52 . 1 1 5 5 ILE CA C 13 61.57 0.03 . 1 . . . . . . . . 5357 1 53 . 1 1 5 5 ILE CB C 13 40.84 0.01 . 1 . . . . . . . . 5357 1 54 . 1 1 5 5 ILE CD1 C 13 15.29 0.71 . 1 . . . . . . . . 5357 1 55 . 1 1 5 5 ILE CG1 C 13 28.55 0.06 . 1 . . . . . . . . 5357 1 56 . 1 1 5 5 ILE CG2 C 13 17.97 0.05 . 1 . . . . . . . . 5357 1 57 . 1 1 5 5 ILE C C 13 175.15 0.00 . 1 . . . . . . . . 5357 1 58 . 1 1 5 5 ILE HA H 1 4.55 0.01 . 1 . . . . . . . . 5357 1 59 . 1 1 5 5 ILE HB H 1 1.61 0.01 . 1 . . . . . . . . 5357 1 60 . 1 1 5 5 ILE HD11 H 1 0.81 0.01 . 1 . . . . . . . . 5357 1 61 . 1 1 5 5 ILE HD12 H 1 0.81 0.01 . 1 . . . . . . . . 5357 1 62 . 1 1 5 5 ILE HD13 H 1 0.81 0.01 . 1 . . . . . . . . 5357 1 63 . 1 1 5 5 ILE HG12 H 1 1.32 0.02 . 2 . . . . . . . . 5357 1 64 . 1 1 5 5 ILE HG13 H 1 0.68 0.01 . 2 . . . . . . . . 5357 1 65 . 1 1 5 5 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 5357 1 66 . 1 1 5 5 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 5357 1 67 . 1 1 5 5 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 5357 1 68 . 1 1 5 5 ILE H H 1 8.40 0.01 . 1 . . . . . . . . 5357 1 69 . 1 1 5 5 ILE N N 15 125.35 0.04 . 1 . . . . . . . . 5357 1 70 . 1 1 6 6 GLU CA C 13 54.20 0.00 . 1 . . . . . . . . 5357 1 71 . 1 1 6 6 GLU CB C 13 34.37 0.04 . 1 . . . . . . . . 5357 1 72 . 1 1 6 6 GLU CG C 13 36.90 0.06 . 1 . . . . . . . . 5357 1 73 . 1 1 6 6 GLU C C 13 173.91 0.00 . 1 . . . . . . . . 5357 1 74 . 1 1 6 6 GLU HA H 1 4.80 0.02 . 1 . . . . . . . . 5357 1 75 . 1 1 6 6 GLU HB3 H 1 2.06 0.01 . 2 . . . . . . . . 5357 1 76 . 1 1 6 6 GLU HG2 H 1 2.05 0.00 . 2 . . . . . . . . 5357 1 77 . 1 1 6 6 GLU HG3 H 1 2.19 0.01 . 2 . . . . . . . . 5357 1 78 . 1 1 6 6 GLU H H 1 9.17 0.01 . 1 . . . . . . . . 5357 1 79 . 1 1 6 6 GLU N N 15 127.81 0.04 . 1 . . . . . . . . 5357 1 80 . 1 1 7 7 LYS CA C 13 52.42 0.03 . 1 . . . . . . . . 5357 1 81 . 1 1 7 7 LYS CB C 13 32.06 0.10 . 1 . . . . . . . . 5357 1 82 . 1 1 7 7 LYS CD C 13 28.87 0.08 . 1 . . . . . . . . 5357 1 83 . 1 1 7 7 LYS CE C 13 42.66 0.00 . 1 . . . . . . . . 5357 1 84 . 1 1 7 7 LYS CG C 13 24.74 0.04 . 1 . . . . . . . . 5357 1 85 . 1 1 7 7 LYS C C 13 174.91 0.00 . 1 . . . . . . . . 5357 1 86 . 1 1 7 7 LYS HA H 1 5.35 0.01 . 1 . . . . . . . . 5357 1 87 . 1 1 7 7 LYS HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5357 1 88 . 1 1 7 7 LYS HD2 H 1 1.70 0.02 . 2 . . . . . . . . 5357 1 89 . 1 1 7 7 LYS HD3 H 1 1.85 0.01 . 2 . . . . . . . . 5357 1 90 . 1 1 7 7 LYS HE2 H 1 3.06 0.01 . 2 . . . . . . . . 5357 1 91 . 1 1 7 7 LYS HE3 H 1 2.97 0.01 . 2 . . . . . . . . 5357 1 92 . 1 1 7 7 LYS HG2 H 1 1.48 0.01 . 2 . . . . . . . . 5357 1 93 . 1 1 7 7 LYS HG3 H 1 1.58 0.01 . 2 . . . . . . . . 5357 1 94 . 1 1 7 7 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 5357 1 95 . 1 1 7 7 LYS N N 15 122.73 0.03 . 1 . . . . . . . . 5357 1 96 . 1 1 8 8 PRO CA C 13 62.28 0.01 . 1 . . . . . . . . 5357 1 97 . 1 1 8 8 PRO CB C 13 32.34 0.08 . 1 . . . . . . . . 5357 1 98 . 1 1 8 8 PRO CD C 13 51.15 0.05 . 1 . . . . . . . . 5357 1 99 . 1 1 8 8 PRO CG C 13 27.91 0.07 . 1 . . . . . . . . 5357 1 100 . 1 1 8 8 PRO C C 13 176.74 0.00 . 1 . . . . . . . . 5357 1 101 . 1 1 8 8 PRO HA H 1 4.81 0.01 . 1 . . . . . . . . 5357 1 102 . 1 1 8 8 PRO HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5357 1 103 . 1 1 8 8 PRO HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5357 1 104 . 1 1 8 8 PRO HD2 H 1 3.94 0.01 . 2 . . . . . . . . 5357 1 105 . 1 1 8 8 PRO HD3 H 1 4.50 0.01 . 2 . . . . . . . . 5357 1 106 . 1 1 8 8 PRO HG2 H 1 2.05 0.02 . 2 . . . . . . . . 5357 1 107 . 1 1 8 8 PRO HG3 H 1 1.95 0.01 . 2 . . . . . . . . 5357 1 108 . 1 1 9 9 THR CA C 13 59.66 0.00 . 1 . . . . . . . . 5357 1 109 . 1 1 9 9 THR CB C 13 68.62 0.00 . 1 . . . . . . . . 5357 1 110 . 1 1 9 9 THR CG2 C 13 22.54 0.04 . 1 . . . . . . . . 5357 1 111 . 1 1 9 9 THR C C 13 173.72 0.00 . 1 . . . . . . . . 5357 1 112 . 1 1 9 9 THR HA H 1 4.69 0.02 . 1 . . . . . . . . 5357 1 113 . 1 1 9 9 THR HB H 1 4.82 0.01 . 1 . . . . . . . . 5357 1 114 . 1 1 9 9 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 115 . 1 1 9 9 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 116 . 1 1 9 9 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 117 . 1 1 9 9 THR H H 1 7.91 0.23 . 1 . . . . . . . . 5357 1 118 . 1 1 9 9 THR N N 15 111.85 1.23 . 1 . . . . . . . . 5357 1 119 . 1 1 10 10 PRO CA C 13 65.54 0.05 . 1 . . . . . . . . 5357 1 120 . 1 1 10 10 PRO CB C 13 31.79 0.02 . 1 . . . . . . . . 5357 1 121 . 1 1 10 10 PRO CD C 13 50.42 0.02 . 1 . . . . . . . . 5357 1 122 . 1 1 10 10 PRO CG C 13 28.15 0.11 . 1 . . . . . . . . 5357 1 123 . 1 1 10 10 PRO C C 13 179.95 0.00 . 1 . . . . . . . . 5357 1 124 . 1 1 10 10 PRO HA H 1 4.12 0.01 . 1 . . . . . . . . 5357 1 125 . 1 1 10 10 PRO HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5357 1 126 . 1 1 10 10 PRO HB3 H 1 2.38 0.01 . 2 . . . . . . . . 5357 1 127 . 1 1 10 10 PRO HD3 H 1 3.93 0.01 . 2 . . . . . . . . 5357 1 128 . 1 1 10 10 PRO HG2 H 1 2.25 0.01 . 2 . . . . . . . . 5357 1 129 . 1 1 10 10 PRO HG3 H 1 2.05 0.01 . 2 . . . . . . . . 5357 1 130 . 1 1 11 11 GLU CA C 13 60.51 0.04 . 1 . . . . . . . . 5357 1 131 . 1 1 11 11 GLU CB C 13 28.83 0.05 . 1 . . . . . . . . 5357 1 132 . 1 1 11 11 GLU CG C 13 37.25 0.05 . 1 . . . . . . . . 5357 1 133 . 1 1 11 11 GLU C C 13 178.70 0.00 . 1 . . . . . . . . 5357 1 134 . 1 1 11 11 GLU HA H 1 3.93 0.01 . 1 . . . . . . . . 5357 1 135 . 1 1 11 11 GLU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5357 1 136 . 1 1 11 11 GLU HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5357 1 137 . 1 1 11 11 GLU HG2 H 1 2.45 0.01 . 2 . . . . . . . . 5357 1 138 . 1 1 11 11 GLU HG3 H 1 2.25 0.01 . 2 . . . . . . . . 5357 1 139 . 1 1 11 11 GLU H H 1 8.62 0.01 . 1 . . . . . . . . 5357 1 140 . 1 1 11 11 GLU N N 15 117.67 0.06 . 1 . . . . . . . . 5357 1 141 . 1 1 12 12 LYS CA C 13 58.37 0.03 . 1 . . . . . . . . 5357 1 142 . 1 1 12 12 LYS CB C 13 31.56 0.00 . 1 . . . . . . . . 5357 1 143 . 1 1 12 12 LYS CD C 13 28.61 0.08 . 1 . . . . . . . . 5357 1 144 . 1 1 12 12 LYS CE C 13 41.97 0.00 . 1 . . . . . . . . 5357 1 145 . 1 1 12 12 LYS CG C 13 24.46 0.00 . 1 . . . . . . . . 5357 1 146 . 1 1 12 12 LYS C C 13 178.30 0.00 . 1 . . . . . . . . 5357 1 147 . 1 1 12 12 LYS HA H 1 4.12 0.01 . 1 . . . . . . . . 5357 1 148 . 1 1 12 12 LYS HB2 H 1 1.96 0.01 . 2 . . . . . . . . 5357 1 149 . 1 1 12 12 LYS HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5357 1 150 . 1 1 12 12 LYS HD2 H 1 1.75 0.01 . 2 . . . . . . . . 5357 1 151 . 1 1 12 12 LYS HD3 H 1 1.69 0.03 . 2 . . . . . . . . 5357 1 152 . 1 1 12 12 LYS HE2 H 1 2.90 0.00 . 2 . . . . . . . . 5357 1 153 . 1 1 12 12 LYS HE3 H 1 2.85 0.01 . 2 . . . . . . . . 5357 1 154 . 1 1 12 12 LYS HG2 H 1 1.30 0.02 . 2 . . . . . . . . 5357 1 155 . 1 1 12 12 LYS HG3 H 1 1.41 0.02 . 2 . . . . . . . . 5357 1 156 . 1 1 12 12 LYS H H 1 7.82 0.01 . 1 . . . . . . . . 5357 1 157 . 1 1 12 12 LYS N N 15 123.92 0.05 . 1 . . . . . . . . 5357 1 158 . 1 1 13 13 LEU CA C 13 57.87 0.04 . 1 . . . . . . . . 5357 1 159 . 1 1 13 13 LEU CB C 13 41.28 0.02 . 1 . . . . . . . . 5357 1 160 . 1 1 13 13 LEU CD1 C 13 25.35 0.09 . 2 . . . . . . . . 5357 1 161 . 1 1 13 13 LEU CD2 C 13 22.33 0.07 . 2 . . . . . . . . 5357 1 162 . 1 1 13 13 LEU CG C 13 26.47 0.09 . 1 . . . . . . . . 5357 1 163 . 1 1 13 13 LEU C C 13 179.96 0.00 . 1 . . . . . . . . 5357 1 164 . 1 1 13 13 LEU HA H 1 3.60 0.01 . 1 . . . . . . . . 5357 1 165 . 1 1 13 13 LEU HB2 H 1 1.71 0.01 . 2 . . . . . . . . 5357 1 166 . 1 1 13 13 LEU HB3 H 1 1.06 0.01 . 2 . . . . . . . . 5357 1 167 . 1 1 13 13 LEU HD11 H 1 0.44 0.01 . 1 . . . . . . . . 5357 1 168 . 1 1 13 13 LEU HD12 H 1 0.44 0.01 . 1 . . . . . . . . 5357 1 169 . 1 1 13 13 LEU HD13 H 1 0.44 0.01 . 1 . . . . . . . . 5357 1 170 . 1 1 13 13 LEU HD21 H 1 0.07 0.01 . 1 . . . . . . . . 5357 1 171 . 1 1 13 13 LEU HD22 H 1 0.07 0.01 . 1 . . . . . . . . 5357 1 172 . 1 1 13 13 LEU HD23 H 1 0.07 0.01 . 1 . . . . . . . . 5357 1 173 . 1 1 13 13 LEU HG H 1 1.40 0.01 . 1 . . . . . . . . 5357 1 174 . 1 1 13 13 LEU H H 1 7.66 0.01 . 1 . . . . . . . . 5357 1 175 . 1 1 13 13 LEU N N 15 117.53 0.04 . 1 . . . . . . . . 5357 1 176 . 1 1 14 14 LYS CA C 13 59.01 0.10 . 1 . . . . . . . . 5357 1 177 . 1 1 14 14 LYS CB C 13 32.20 0.05 . 1 . . . . . . . . 5357 1 178 . 1 1 14 14 LYS CD C 13 28.97 0.16 . 1 . . . . . . . . 5357 1 179 . 1 1 14 14 LYS CE C 13 42.15 0.06 . 1 . . . . . . . . 5357 1 180 . 1 1 14 14 LYS CG C 13 24.85 0.07 . 1 . . . . . . . . 5357 1 181 . 1 1 14 14 LYS C C 13 179.53 0.00 . 1 . . . . . . . . 5357 1 182 . 1 1 14 14 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 5357 1 183 . 1 1 14 14 LYS HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5357 1 184 . 1 1 14 14 LYS HD3 H 1 1.66 0.01 . 2 . . . . . . . . 5357 1 185 . 1 1 14 14 LYS HE3 H 1 2.95 0.01 . 2 . . . . . . . . 5357 1 186 . 1 1 14 14 LYS HG2 H 1 1.48 0.02 . 2 . . . . . . . . 5357 1 187 . 1 1 14 14 LYS HG3 H 1 1.42 0.02 . 2 . . . . . . . . 5357 1 188 . 1 1 14 14 LYS H H 1 7.63 0.01 . 1 . . . . . . . . 5357 1 189 . 1 1 14 14 LYS N N 15 119.62 0.04 . 1 . . . . . . . . 5357 1 190 . 1 1 15 15 GLU CA C 13 59.20 0.05 . 1 . . . . . . . . 5357 1 191 . 1 1 15 15 GLU CB C 13 29.84 0.01 . 1 . . . . . . . . 5357 1 192 . 1 1 15 15 GLU CG C 13 36.20 0.09 . 1 . . . . . . . . 5357 1 193 . 1 1 15 15 GLU C C 13 178.60 0.00 . 1 . . . . . . . . 5357 1 194 . 1 1 15 15 GLU HA H 1 3.97 0.01 . 1 . . . . . . . . 5357 1 195 . 1 1 15 15 GLU HB3 H 1 2.17 0.03 . 2 . . . . . . . . 5357 1 196 . 1 1 15 15 GLU HG2 H 1 2.38 0.01 . 2 . . . . . . . . 5357 1 197 . 1 1 15 15 GLU HG3 H 1 2.21 0.01 . 2 . . . . . . . . 5357 1 198 . 1 1 15 15 GLU H H 1 8.02 0.00 . 1 . . . . . . . . 5357 1 199 . 1 1 15 15 GLU N N 15 122.60 0.06 . 1 . . . . . . . . 5357 1 200 . 1 1 16 16 LEU CA C 13 55.61 0.05 . 1 . . . . . . . . 5357 1 201 . 1 1 16 16 LEU CB C 13 43.99 0.02 . 1 . . . . . . . . 5357 1 202 . 1 1 16 16 LEU CD1 C 13 22.70 0.06 . 2 . . . . . . . . 5357 1 203 . 1 1 16 16 LEU CD2 C 13 26.15 0.07 . 2 . . . . . . . . 5357 1 204 . 1 1 16 16 LEU CG C 13 27.02 0.14 . 1 . . . . . . . . 5357 1 205 . 1 1 16 16 LEU C C 13 176.46 0.00 . 1 . . . . . . . . 5357 1 206 . 1 1 16 16 LEU HA H 1 4.17 0.01 . 1 . . . . . . . . 5357 1 207 . 1 1 16 16 LEU HB3 H 1 1.49 0.01 . 2 . . . . . . . . 5357 1 208 . 1 1 16 16 LEU HD11 H 1 0.92 0.01 . 1 . . . . . . . . 5357 1 209 . 1 1 16 16 LEU HD12 H 1 0.92 0.01 . 1 . . . . . . . . 5357 1 210 . 1 1 16 16 LEU HD13 H 1 0.92 0.01 . 1 . . . . . . . . 5357 1 211 . 1 1 16 16 LEU HD21 H 1 0.74 0.01 . 1 . . . . . . . . 5357 1 212 . 1 1 16 16 LEU HD22 H 1 0.74 0.01 . 1 . . . . . . . . 5357 1 213 . 1 1 16 16 LEU HD23 H 1 0.74 0.01 . 1 . . . . . . . . 5357 1 214 . 1 1 16 16 LEU HG H 1 1.79 0.01 . 1 . . . . . . . . 5357 1 215 . 1 1 16 16 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 5357 1 216 . 1 1 16 16 LEU N N 15 117.79 0.03 . 1 . . . . . . . . 5357 1 217 . 1 1 17 17 SER CA C 13 58.47 0.01 . 1 . . . . . . . . 5357 1 218 . 1 1 17 17 SER CB C 13 61.77 0.03 . 1 . . . . . . . . 5357 1 219 . 1 1 17 17 SER C C 13 174.80 0.00 . 1 . . . . . . . . 5357 1 220 . 1 1 17 17 SER HA H 1 3.98 0.01 . 1 . . . . . . . . 5357 1 221 . 1 1 17 17 SER HB2 H 1 4.04 0.01 . 2 . . . . . . . . 5357 1 222 . 1 1 17 17 SER HB3 H 1 3.96 0.00 . 2 . . . . . . . . 5357 1 223 . 1 1 17 17 SER H H 1 7.59 0.01 . 1 . . . . . . . . 5357 1 224 . 1 1 17 17 SER N N 15 111.51 0.03 . 1 . . . . . . . . 5357 1 225 . 1 1 18 18 VAL CA C 13 63.41 0.03 . 1 . . . . . . . . 5357 1 226 . 1 1 18 18 VAL CB C 13 31.08 0.00 . 1 . . . . . . . . 5357 1 227 . 1 1 18 18 VAL CG2 C 13 21.32 0.08 . 2 . . . . . . . . 5357 1 228 . 1 1 18 18 VAL C C 13 175.79 0.00 . 1 . . . . . . . . 5357 1 229 . 1 1 18 18 VAL HA H 1 1.18 0.01 . 1 . . . . . . . . 5357 1 230 . 1 1 18 18 VAL HB H 1 0.96 0.01 . 1 . . . . . . . . 5357 1 231 . 1 1 18 18 VAL HG21 H 1 -0.04 0.01 . 2 . . . . . . . . 5357 1 232 . 1 1 18 18 VAL HG22 H 1 -0.04 0.01 . 2 . . . . . . . . 5357 1 233 . 1 1 18 18 VAL HG23 H 1 -0.04 0.01 . 2 . . . . . . . . 5357 1 234 . 1 1 18 18 VAL H H 1 6.57 0.01 . 1 . . . . . . . . 5357 1 235 . 1 1 18 18 VAL N N 15 115.06 0.04 . 1 . . . . . . . . 5357 1 236 . 1 1 19 19 GLU CA C 13 57.69 0.02 . 1 . . . . . . . . 5357 1 237 . 1 1 19 19 GLU CB C 13 28.32 0.02 . 1 . . . . . . . . 5357 1 238 . 1 1 19 19 GLU CG C 13 36.03 0.03 . 1 . . . . . . . . 5357 1 239 . 1 1 19 19 GLU C C 13 177.23 0.00 . 1 . . . . . . . . 5357 1 240 . 1 1 19 19 GLU HA H 1 3.42 0.01 . 1 . . . . . . . . 5357 1 241 . 1 1 19 19 GLU HB3 H 1 1.86 0.01 . 2 . . . . . . . . 5357 1 242 . 1 1 19 19 GLU HG2 H 1 2.05 0.01 . 2 . . . . . . . . 5357 1 243 . 1 1 19 19 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5357 1 244 . 1 1 19 19 GLU H H 1 8.28 0.01 . 1 . . . . . . . . 5357 1 245 . 1 1 19 19 GLU N N 15 115.36 0.03 . 1 . . . . . . . . 5357 1 246 . 1 1 20 20 LYS CA C 13 55.75 0.02 . 1 . . . . . . . . 5357 1 247 . 1 1 20 20 LYS CB C 13 32.69 0.05 . 1 . . . . . . . . 5357 1 248 . 1 1 20 20 LYS CD C 13 29.12 0.03 . 1 . . . . . . . . 5357 1 249 . 1 1 20 20 LYS CE C 13 42.37 0.05 . 1 . . . . . . . . 5357 1 250 . 1 1 20 20 LYS CG C 13 25.59 0.08 . 1 . . . . . . . . 5357 1 251 . 1 1 20 20 LYS C C 13 177.41 0.00 . 1 . . . . . . . . 5357 1 252 . 1 1 20 20 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 5357 1 253 . 1 1 20 20 LYS HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5357 1 254 . 1 1 20 20 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5357 1 255 . 1 1 20 20 LYS HD2 H 1 1.73 0.02 . 2 . . . . . . . . 5357 1 256 . 1 1 20 20 LYS HD3 H 1 1.70 0.01 . 2 . . . . . . . . 5357 1 257 . 1 1 20 20 LYS HE3 H 1 3.03 0.01 . 2 . . . . . . . . 5357 1 258 . 1 1 20 20 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . 5357 1 259 . 1 1 20 20 LYS HG3 H 1 1.43 0.02 . 2 . . . . . . . . 5357 1 260 . 1 1 20 20 LYS H H 1 7.55 0.01 . 1 . . . . . . . . 5357 1 261 . 1 1 20 20 LYS N N 15 118.13 0.05 . 1 . . . . . . . . 5357 1 262 . 1 1 21 21 TRP CA C 13 54.01 0.05 . 1 . . . . . . . . 5357 1 263 . 1 1 21 21 TRP CB C 13 28.45 0.03 . 1 . . . . . . . . 5357 1 264 . 1 1 21 21 TRP C C 13 175.32 0.00 . 1 . . . . . . . . 5357 1 265 . 1 1 21 21 TRP HA H 1 5.04 0.01 . 1 . . . . . . . . 5357 1 266 . 1 1 21 21 TRP HB2 H 1 3.70 0.01 . 2 . . . . . . . . 5357 1 267 . 1 1 21 21 TRP HB3 H 1 3.53 0.02 . 2 . . . . . . . . 5357 1 268 . 1 1 21 21 TRP HD1 H 1 6.90 0.01 . 1 . . . . . . . . 5357 1 269 . 1 1 21 21 TRP HE1 H 1 9.38 0.01 . 1 . . . . . . . . 5357 1 270 . 1 1 21 21 TRP HE3 H 1 7.11 0.01 . 1 . . . . . . . . 5357 1 271 . 1 1 21 21 TRP HH2 H 1 6.94 0.00 . 1 . . . . . . . . 5357 1 272 . 1 1 21 21 TRP H H 1 8.08 0.00 . 1 . . . . . . . . 5357 1 273 . 1 1 21 21 TRP HZ2 H 1 7.42 0.00 . 1 . . . . . . . . 5357 1 274 . 1 1 21 21 TRP HZ3 H 1 6.91 0.00 . 1 . . . . . . . . 5357 1 275 . 1 1 21 21 TRP N N 15 124.95 0.04 . 1 . . . . . . . . 5357 1 276 . 1 1 21 21 TRP NE1 N 15 127.53 0.05 . 1 . . . . . . . . 5357 1 277 . 1 1 22 22 PRO CA C 13 63.07 0.00 . 1 . . . . . . . . 5357 1 278 . 1 1 22 22 PRO CB C 13 32.59 0.02 . 1 . . . . . . . . 5357 1 279 . 1 1 22 22 PRO CD C 13 50.47 0.04 . 1 . . . . . . . . 5357 1 280 . 1 1 22 22 PRO CG C 13 26.97 0.06 . 1 . . . . . . . . 5357 1 281 . 1 1 22 22 PRO C C 13 173.79 0.00 . 1 . . . . . . . . 5357 1 282 . 1 1 22 22 PRO HA H 1 4.64 0.01 . 1 . . . . . . . . 5357 1 283 . 1 1 22 22 PRO HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5357 1 284 . 1 1 22 22 PRO HB3 H 1 1.89 0.01 . 2 . . . . . . . . 5357 1 285 . 1 1 22 22 PRO HD2 H 1 4.10 0.01 . 2 . . . . . . . . 5357 1 286 . 1 1 22 22 PRO HD3 H 1 3.71 0.01 . 2 . . . . . . . . 5357 1 287 . 1 1 22 22 PRO HG2 H 1 1.77 0.01 . 2 . . . . . . . . 5357 1 288 . 1 1 22 22 PRO HG3 H 1 1.26 0.02 . 2 . . . . . . . . 5357 1 289 . 1 1 23 23 ILE CA C 13 59.28 0.05 . 1 . . . . . . . . 5357 1 290 . 1 1 23 23 ILE CB C 13 41.05 0.05 . 1 . . . . . . . . 5357 1 291 . 1 1 23 23 ILE CD1 C 13 13.20 0.10 . 1 . . . . . . . . 5357 1 292 . 1 1 23 23 ILE CG1 C 13 28.43 0.12 . 1 . . . . . . . . 5357 1 293 . 1 1 23 23 ILE CG2 C 13 17.80 0.06 . 1 . . . . . . . . 5357 1 294 . 1 1 23 23 ILE C C 13 176.45 0.00 . 1 . . . . . . . . 5357 1 295 . 1 1 23 23 ILE HA H 1 5.52 0.01 . 1 . . . . . . . . 5357 1 296 . 1 1 23 23 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . 5357 1 297 . 1 1 23 23 ILE HD11 H 1 0.63 0.01 . 1 . . . . . . . . 5357 1 298 . 1 1 23 23 ILE HD12 H 1 0.63 0.01 . 1 . . . . . . . . 5357 1 299 . 1 1 23 23 ILE HD13 H 1 0.63 0.01 . 1 . . . . . . . . 5357 1 300 . 1 1 23 23 ILE HG12 H 1 1.64 0.02 . 2 . . . . . . . . 5357 1 301 . 1 1 23 23 ILE HG13 H 1 0.54 0.01 . 2 . . . . . . . . 5357 1 302 . 1 1 23 23 ILE HG21 H 1 0.77 0.01 . 1 . . . . . . . . 5357 1 303 . 1 1 23 23 ILE HG22 H 1 0.77 0.01 . 1 . . . . . . . . 5357 1 304 . 1 1 23 23 ILE HG23 H 1 0.77 0.01 . 1 . . . . . . . . 5357 1 305 . 1 1 23 23 ILE H H 1 8.21 0.01 . 1 . . . . . . . . 5357 1 306 . 1 1 23 23 ILE N N 15 118.63 0.04 . 1 . . . . . . . . 5357 1 307 . 1 1 24 24 TRP CA C 13 56.77 0.06 . 1 . . . . . . . . 5357 1 308 . 1 1 24 24 TRP CB C 13 34.65 0.06 . 1 . . . . . . . . 5357 1 309 . 1 1 24 24 TRP C C 13 173.98 0.00 . 1 . . . . . . . . 5357 1 310 . 1 1 24 24 TRP HA H 1 5.00 0.01 . 1 . . . . . . . . 5357 1 311 . 1 1 24 24 TRP HB2 H 1 2.73 0.01 . 2 . . . . . . . . 5357 1 312 . 1 1 24 24 TRP HB3 H 1 3.16 0.01 . 2 . . . . . . . . 5357 1 313 . 1 1 24 24 TRP HD1 H 1 7.28 0.01 . 1 . . . . . . . . 5357 1 314 . 1 1 24 24 TRP HE1 H 1 9.90 0.00 . 1 . . . . . . . . 5357 1 315 . 1 1 24 24 TRP HE3 H 1 6.66 0.01 . 1 . . . . . . . . 5357 1 316 . 1 1 24 24 TRP HH2 H 1 7.07 0.00 . 1 . . . . . . . . 5357 1 317 . 1 1 24 24 TRP H H 1 9.27 0.01 . 1 . . . . . . . . 5357 1 318 . 1 1 24 24 TRP HZ2 H 1 6.82 0.00 . 1 . . . . . . . . 5357 1 319 . 1 1 24 24 TRP HZ3 H 1 6.93 0.00 . 1 . . . . . . . . 5357 1 320 . 1 1 24 24 TRP N N 15 130.59 0.06 . 1 . . . . . . . . 5357 1 321 . 1 1 24 24 TRP NE1 N 15 131.37 0.00 . 1 . . . . . . . . 5357 1 322 . 1 1 25 25 GLU CA C 13 53.96 0.02 . 1 . . . . . . . . 5357 1 323 . 1 1 25 25 GLU CB C 13 34.04 0.02 . 1 . . . . . . . . 5357 1 324 . 1 1 25 25 GLU CG C 13 36.47 0.05 . 1 . . . . . . . . 5357 1 325 . 1 1 25 25 GLU C C 13 173.54 0.00 . 1 . . . . . . . . 5357 1 326 . 1 1 25 25 GLU HA H 1 5.27 0.01 . 1 . . . . . . . . 5357 1 327 . 1 1 25 25 GLU HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5357 1 328 . 1 1 25 25 GLU HG2 H 1 2.09 0.01 . 2 . . . . . . . . 5357 1 329 . 1 1 25 25 GLU HG3 H 1 2.02 0.02 . 2 . . . . . . . . 5357 1 330 . 1 1 25 25 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 5357 1 331 . 1 1 25 25 GLU N N 15 126.50 0.05 . 1 . . . . . . . . 5357 1 332 . 1 1 26 26 LYS CA C 13 54.88 0.03 . 1 . . . . . . . . 5357 1 333 . 1 1 26 26 LYS CB C 13 37.13 0.07 . 1 . . . . . . . . 5357 1 334 . 1 1 26 26 LYS CD C 13 27.98 0.09 . 1 . . . . . . . . 5357 1 335 . 1 1 26 26 LYS CE C 13 42.40 0.05 . 1 . . . . . . . . 5357 1 336 . 1 1 26 26 LYS CG C 13 24.01 0.06 . 1 . . . . . . . . 5357 1 337 . 1 1 26 26 LYS C C 13 173.24 0.00 . 1 . . . . . . . . 5357 1 338 . 1 1 26 26 LYS HA H 1 3.88 0.01 . 1 . . . . . . . . 5357 1 339 . 1 1 26 26 LYS HB2 H 1 1.30 0.02 . 2 . . . . . . . . 5357 1 340 . 1 1 26 26 LYS HB3 H 1 0.20 0.01 . 2 . . . . . . . . 5357 1 341 . 1 1 26 26 LYS HD2 H 1 1.57 0.01 . 2 . . . . . . . . 5357 1 342 . 1 1 26 26 LYS HD3 H 1 1.09 0.01 . 2 . . . . . . . . 5357 1 343 . 1 1 26 26 LYS HE2 H 1 2.54 0.01 . 2 . . . . . . . . 5357 1 344 . 1 1 26 26 LYS HE3 H 1 2.37 0.01 . 2 . . . . . . . . 5357 1 345 . 1 1 26 26 LYS HG2 H 1 1.76 0.01 . 2 . . . . . . . . 5357 1 346 . 1 1 26 26 LYS HG3 H 1 1.23 0.02 . 2 . . . . . . . . 5357 1 347 . 1 1 26 26 LYS H H 1 8.15 0.01 . 1 . . . . . . . . 5357 1 348 . 1 1 26 26 LYS N N 15 121.55 0.02 . 1 . . . . . . . . 5357 1 349 . 1 1 27 27 GLU CA C 13 55.52 0.05 . 1 . . . . . . . . 5357 1 350 . 1 1 27 27 GLU CB C 13 29.81 0.08 . 1 . . . . . . . . 5357 1 351 . 1 1 27 27 GLU CG C 13 35.37 0.06 . 1 . . . . . . . . 5357 1 352 . 1 1 27 27 GLU C C 13 175.16 0.00 . 1 . . . . . . . . 5357 1 353 . 1 1 27 27 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5357 1 354 . 1 1 27 27 GLU HB3 H 1 2.16 0.01 . 2 . . . . . . . . 5357 1 355 . 1 1 27 27 GLU HG2 H 1 2.41 0.01 . 2 . . . . . . . . 5357 1 356 . 1 1 27 27 GLU HG3 H 1 2.20 0.01 . 2 . . . . . . . . 5357 1 357 . 1 1 27 27 GLU H H 1 8.67 0.01 . 1 . . . . . . . . 5357 1 358 . 1 1 27 27 GLU N N 15 125.90 0.05 . 1 . . . . . . . . 5357 1 359 . 1 1 28 28 VAL CA C 13 66.04 0.05 . 1 . . . . . . . . 5357 1 360 . 1 1 28 28 VAL CB C 13 31.50 0.02 . 1 . . . . . . . . 5357 1 361 . 1 1 28 28 VAL CG1 C 13 20.44 0.09 . 2 . . . . . . . . 5357 1 362 . 1 1 28 28 VAL CG2 C 13 22.06 0.07 . 2 . . . . . . . . 5357 1 363 . 1 1 28 28 VAL C C 13 176.69 0.00 . 1 . . . . . . . . 5357 1 364 . 1 1 28 28 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 5357 1 365 . 1 1 28 28 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5357 1 366 . 1 1 28 28 VAL HG11 H 1 1.11 0.02 . 1 . . . . . . . . 5357 1 367 . 1 1 28 28 VAL HG12 H 1 1.11 0.02 . 1 . . . . . . . . 5357 1 368 . 1 1 28 28 VAL HG13 H 1 1.11 0.02 . 1 . . . . . . . . 5357 1 369 . 1 1 28 28 VAL HG21 H 1 0.93 0.01 . 1 . . . . . . . . 5357 1 370 . 1 1 28 28 VAL HG22 H 1 0.93 0.01 . 1 . . . . . . . . 5357 1 371 . 1 1 28 28 VAL HG23 H 1 0.93 0.01 . 1 . . . . . . . . 5357 1 372 . 1 1 28 28 VAL H H 1 8.06 0.01 . 1 . . . . . . . . 5357 1 373 . 1 1 28 28 VAL N N 15 120.75 0.08 . 1 . . . . . . . . 5357 1 374 . 1 1 29 29 SER CA C 13 58.70 0.00 . 1 . . . . . . . . 5357 1 375 . 1 1 29 29 SER CB C 13 64.14 0.07 . 1 . . . . . . . . 5357 1 376 . 1 1 29 29 SER C C 13 172.46 0.00 . 1 . . . . . . . . 5357 1 377 . 1 1 29 29 SER HA H 1 4.73 0.01 . 1 . . . . . . . . 5357 1 378 . 1 1 29 29 SER HB2 H 1 4.51 0.02 . 2 . . . . . . . . 5357 1 379 . 1 1 29 29 SER HB3 H 1 3.90 0.01 . 2 . . . . . . . . 5357 1 380 . 1 1 29 29 SER H H 1 7.85 0.01 . 1 . . . . . . . . 5357 1 381 . 1 1 29 29 SER N N 15 119.47 0.04 . 1 . . . . . . . . 5357 1 382 . 1 1 30 30 GLU CA C 13 55.47 0.03 . 1 . . . . . . . . 5357 1 383 . 1 1 30 30 GLU CB C 13 33.63 0.08 . 1 . . . . . . . . 5357 1 384 . 1 1 30 30 GLU CG C 13 36.61 0.11 . 1 . . . . . . . . 5357 1 385 . 1 1 30 30 GLU C C 13 175.67 0.00 . 1 . . . . . . . . 5357 1 386 . 1 1 30 30 GLU HA H 1 5.72 0.01 . 1 . . . . . . . . 5357 1 387 . 1 1 30 30 GLU HB3 H 1 2.07 0.01 . 2 . . . . . . . . 5357 1 388 . 1 1 30 30 GLU HG2 H 1 2.33 0.02 . 2 . . . . . . . . 5357 1 389 . 1 1 30 30 GLU HG3 H 1 2.23 0.01 . 2 . . . . . . . . 5357 1 390 . 1 1 30 30 GLU H H 1 8.57 0.01 . 1 . . . . . . . . 5357 1 391 . 1 1 30 30 GLU N N 15 118.74 0.06 . 1 . . . . . . . . 5357 1 392 . 1 1 31 31 PHE CA C 13 56.41 0.00 . 1 . . . . . . . . 5357 1 393 . 1 1 31 31 PHE CB C 13 39.85 0.03 . 1 . . . . . . . . 5357 1 394 . 1 1 31 31 PHE C C 13 172.82 0.00 . 1 . . . . . . . . 5357 1 395 . 1 1 31 31 PHE HA H 1 5.06 0.01 . 1 . . . . . . . . 5357 1 396 . 1 1 31 31 PHE HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5357 1 397 . 1 1 31 31 PHE HB3 H 1 3.49 0.01 . 2 . . . . . . . . 5357 1 398 . 1 1 31 31 PHE HD1 H 1 7.12 0.00 . 2 . . . . . . . . 5357 1 399 . 1 1 31 31 PHE HE1 H 1 6.82 0.00 . 2 . . . . . . . . 5357 1 400 . 1 1 31 31 PHE H H 1 8.69 0.01 . 1 . . . . . . . . 5357 1 401 . 1 1 31 31 PHE HZ H 1 6.71 0.00 . 1 . . . . . . . . 5357 1 402 . 1 1 31 31 PHE N N 15 120.23 0.04 . 1 . . . . . . . . 5357 1 403 . 1 1 32 32 ASP CA C 13 54.64 0.06 . 1 . . . . . . . . 5357 1 404 . 1 1 32 32 ASP CB C 13 43.17 0.02 . 1 . . . . . . . . 5357 1 405 . 1 1 32 32 ASP C C 13 175.73 0.00 . 1 . . . . . . . . 5357 1 406 . 1 1 32 32 ASP HA H 1 5.44 0.01 . 1 . . . . . . . . 5357 1 407 . 1 1 32 32 ASP HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5357 1 408 . 1 1 32 32 ASP HB3 H 1 2.80 0.01 . 2 . . . . . . . . 5357 1 409 . 1 1 32 32 ASP H H 1 8.79 0.01 . 1 . . . . . . . . 5357 1 410 . 1 1 32 32 ASP N N 15 121.83 0.03 . 1 . . . . . . . . 5357 1 411 . 1 1 33 33 TRP CA C 13 57.59 0.04 . 1 . . . . . . . . 5357 1 412 . 1 1 33 33 TRP CB C 13 34.43 0.08 . 1 . . . . . . . . 5357 1 413 . 1 1 33 33 TRP C C 13 173.16 0.00 . 1 . . . . . . . . 5357 1 414 . 1 1 33 33 TRP HA H 1 4.50 0.01 . 1 . . . . . . . . 5357 1 415 . 1 1 33 33 TRP HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5357 1 416 . 1 1 33 33 TRP HD1 H 1 7.44 0.00 . 1 . . . . . . . . 5357 1 417 . 1 1 33 33 TRP HE1 H 1 9.35 0.00 . 1 . . . . . . . . 5357 1 418 . 1 1 33 33 TRP HE3 H 1 6.47 0.01 . 1 . . . . . . . . 5357 1 419 . 1 1 33 33 TRP HH2 H 1 6.95 0.00 . 1 . . . . . . . . 5357 1 420 . 1 1 33 33 TRP H H 1 9.37 0.01 . 1 . . . . . . . . 5357 1 421 . 1 1 33 33 TRP HZ2 H 1 6.88 0.00 . 1 . . . . . . . . 5357 1 422 . 1 1 33 33 TRP HZ3 H 1 6.57 0.00 . 1 . . . . . . . . 5357 1 423 . 1 1 33 33 TRP N N 15 123.13 0.02 . 1 . . . . . . . . 5357 1 424 . 1 1 33 33 TRP NE1 N 15 130.43 0.03 . 1 . . . . . . . . 5357 1 425 . 1 1 34 34 TYR CA C 13 55.36 0.08 . 1 . . . . . . . . 5357 1 426 . 1 1 34 34 TYR CB C 13 40.71 0.07 . 1 . . . . . . . . 5357 1 427 . 1 1 34 34 TYR C C 13 173.75 0.00 . 1 . . . . . . . . 5357 1 428 . 1 1 34 34 TYR HA H 1 5.25 0.01 . 1 . . . . . . . . 5357 1 429 . 1 1 34 34 TYR HB2 H 1 2.81 0.01 . 2 . . . . . . . . 5357 1 430 . 1 1 34 34 TYR HB3 H 1 2.48 0.01 . 2 . . . . . . . . 5357 1 431 . 1 1 34 34 TYR HD1 H 1 6.81 0.01 . 2 . . . . . . . . 5357 1 432 . 1 1 34 34 TYR HE1 H 1 6.66 0.00 . 2 . . . . . . . . 5357 1 433 . 1 1 34 34 TYR H H 1 7.01 0.01 . 1 . . . . . . . . 5357 1 434 . 1 1 34 34 TYR N N 15 127.21 0.03 . 1 . . . . . . . . 5357 1 435 . 1 1 35 35 TYR CA C 13 59.34 0.04 . 1 . . . . . . . . 5357 1 436 . 1 1 35 35 TYR CB C 13 36.66 0.06 . 1 . . . . . . . . 5357 1 437 . 1 1 35 35 TYR C C 13 174.46 0.00 . 1 . . . . . . . . 5357 1 438 . 1 1 35 35 TYR HA H 1 4.12 0.01 . 1 . . . . . . . . 5357 1 439 . 1 1 35 35 TYR HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5357 1 440 . 1 1 35 35 TYR HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5357 1 441 . 1 1 35 35 TYR HD1 H 1 7.14 0.02 . 2 . . . . . . . . 5357 1 442 . 1 1 35 35 TYR HE1 H 1 6.68 0.01 . 2 . . . . . . . . 5357 1 443 . 1 1 35 35 TYR H H 1 7.99 0.01 . 1 . . . . . . . . 5357 1 444 . 1 1 35 35 TYR N N 15 127.85 0.02 . 1 . . . . . . . . 5357 1 445 . 1 1 36 36 ASP CA C 13 55.09 0.00 . 1 . . . . . . . . 5357 1 446 . 1 1 36 36 ASP CB C 13 40.89 0.03 . 1 . . . . . . . . 5357 1 447 . 1 1 36 36 ASP C C 13 175.35 0.00 . 1 . . . . . . . . 5357 1 448 . 1 1 36 36 ASP HA H 1 4.29 0.01 . 1 . . . . . . . . 5357 1 449 . 1 1 36 36 ASP HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5357 1 450 . 1 1 36 36 ASP HB3 H 1 2.54 0.01 . 2 . . . . . . . . 5357 1 451 . 1 1 36 36 ASP H H 1 8.15 0.01 . 1 . . . . . . . . 5357 1 452 . 1 1 36 36 ASP N N 15 126.25 0.02 . 1 . . . . . . . . 5357 1 453 . 1 1 37 37 THR CA C 13 59.86 0.04 . 1 . . . . . . . . 5357 1 454 . 1 1 37 37 THR CB C 13 71.24 0.07 . 1 . . . . . . . . 5357 1 455 . 1 1 37 37 THR CG2 C 13 20.38 0.10 . 1 . . . . . . . . 5357 1 456 . 1 1 37 37 THR C C 13 173.30 0.00 . 1 . . . . . . . . 5357 1 457 . 1 1 37 37 THR HA H 1 4.28 0.01 . 1 . . . . . . . . 5357 1 458 . 1 1 37 37 THR HB H 1 4.19 0.01 . 1 . . . . . . . . 5357 1 459 . 1 1 37 37 THR HG21 H 1 1.12 0.01 . 1 . . . . . . . . 5357 1 460 . 1 1 37 37 THR HG22 H 1 1.12 0.01 . 1 . . . . . . . . 5357 1 461 . 1 1 37 37 THR HG23 H 1 1.12 0.01 . 1 . . . . . . . . 5357 1 462 . 1 1 37 37 THR H H 1 7.78 0.01 . 1 . . . . . . . . 5357 1 463 . 1 1 37 37 THR N N 15 110.51 0.03 . 1 . . . . . . . . 5357 1 464 . 1 1 38 38 ASN CA C 13 53.67 0.04 . 1 . . . . . . . . 5357 1 465 . 1 1 38 38 ASN CB C 13 39.32 0.05 . 1 . . . . . . . . 5357 1 466 . 1 1 38 38 ASN C C 13 175.78 0.00 . 1 . . . . . . . . 5357 1 467 . 1 1 38 38 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . 5357 1 468 . 1 1 38 38 ASN HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5357 1 469 . 1 1 38 38 ASN HB3 H 1 1.29 0.01 . 2 . . . . . . . . 5357 1 470 . 1 1 38 38 ASN HD21 H 1 6.91 0.00 . 2 . . . . . . . . 5357 1 471 . 1 1 38 38 ASN HD22 H 1 7.54 0.00 . 2 . . . . . . . . 5357 1 472 . 1 1 38 38 ASN H H 1 7.82 0.01 . 1 . . . . . . . . 5357 1 473 . 1 1 38 38 ASN N N 15 116.84 0.03 . 1 . . . . . . . . 5357 1 474 . 1 1 39 39 GLU CA C 13 55.56 0.04 . 1 . . . . . . . . 5357 1 475 . 1 1 39 39 GLU CB C 13 34.32 0.12 . 1 . . . . . . . . 5357 1 476 . 1 1 39 39 GLU CG C 13 36.81 0.00 . 1 . . . . . . . . 5357 1 477 . 1 1 39 39 GLU C C 13 175.53 0.00 . 1 . . . . . . . . 5357 1 478 . 1 1 39 39 GLU HA H 1 5.29 0.02 . 1 . . . . . . . . 5357 1 479 . 1 1 39 39 GLU HB3 H 1 2.10 0.01 . 2 . . . . . . . . 5357 1 480 . 1 1 39 39 GLU HG2 H 1 2.25 0.01 . 2 . . . . . . . . 5357 1 481 . 1 1 39 39 GLU HG3 H 1 1.99 0.01 . 2 . . . . . . . . 5357 1 482 . 1 1 39 39 GLU H H 1 8.68 0.01 . 1 . . . . . . . . 5357 1 483 . 1 1 39 39 GLU N N 15 123.14 0.05 . 1 . . . . . . . . 5357 1 484 . 1 1 40 40 THR CA C 13 61.56 0.05 . 1 . . . . . . . . 5357 1 485 . 1 1 40 40 THR CB C 13 70.94 0.11 . 1 . . . . . . . . 5357 1 486 . 1 1 40 40 THR CG2 C 13 23.00 0.04 . 1 . . . . . . . . 5357 1 487 . 1 1 40 40 THR C C 13 173.37 0.00 . 1 . . . . . . . . 5357 1 488 . 1 1 40 40 THR HA H 1 6.02 0.01 . 1 . . . . . . . . 5357 1 489 . 1 1 40 40 THR HB H 1 3.86 0.01 . 1 . . . . . . . . 5357 1 490 . 1 1 40 40 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 491 . 1 1 40 40 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 492 . 1 1 40 40 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . 5357 1 493 . 1 1 40 40 THR H H 1 8.93 0.01 . 1 . . . . . . . . 5357 1 494 . 1 1 40 40 THR N N 15 125.03 0.04 . 1 . . . . . . . . 5357 1 495 . 1 1 41 41 CYS CA C 13 54.86 0.03 . 1 . . . . . . . . 5357 1 496 . 1 1 41 41 CYS CB C 13 32.92 0.04 . 1 . . . . . . . . 5357 1 497 . 1 1 41 41 CYS C C 13 171.88 0.00 . 1 . . . . . . . . 5357 1 498 . 1 1 41 41 CYS HA H 1 6.31 0.01 . 1 . . . . . . . . 5357 1 499 . 1 1 41 41 CYS HB2 H 1 3.80 0.01 . 2 . . . . . . . . 5357 1 500 . 1 1 41 41 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5357 1 501 . 1 1 41 41 CYS H H 1 10.32 0.01 . 1 . . . . . . . . 5357 1 502 . 1 1 41 41 CYS N N 15 122.58 0.04 . 1 . . . . . . . . 5357 1 503 . 1 1 42 42 TYR CA C 13 55.55 0.04 . 1 . . . . . . . . 5357 1 504 . 1 1 42 42 TYR CB C 13 42.89 0.03 . 1 . . . . . . . . 5357 1 505 . 1 1 42 42 TYR C C 13 175.07 0.00 . 1 . . . . . . . . 5357 1 506 . 1 1 42 42 TYR HA H 1 5.88 0.01 . 1 . . . . . . . . 5357 1 507 . 1 1 42 42 TYR HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5357 1 508 . 1 1 42 42 TYR HB3 H 1 2.74 0.02 . 2 . . . . . . . . 5357 1 509 . 1 1 42 42 TYR HD1 H 1 6.85 0.01 . 2 . . . . . . . . 5357 1 510 . 1 1 42 42 TYR HE1 H 1 6.75 0.02 . 2 . . . . . . . . 5357 1 511 . 1 1 42 42 TYR H H 1 9.60 0.01 . 1 . . . . . . . . 5357 1 512 . 1 1 42 42 TYR N N 15 122.87 0.04 . 1 . . . . . . . . 5357 1 513 . 1 1 43 43 ILE CA C 13 59.56 0.03 . 1 . . . . . . . . 5357 1 514 . 1 1 43 43 ILE CB C 13 34.68 0.03 . 1 . . . . . . . . 5357 1 515 . 1 1 43 43 ILE CD1 C 13 9.25 0.07 . 1 . . . . . . . . 5357 1 516 . 1 1 43 43 ILE CG1 C 13 25.95 0.10 . 1 . . . . . . . . 5357 1 517 . 1 1 43 43 ILE CG2 C 13 18.18 0.01 . 1 . . . . . . . . 5357 1 518 . 1 1 43 43 ILE C C 13 174.87 0.00 . 1 . . . . . . . . 5357 1 519 . 1 1 43 43 ILE HA H 1 4.05 0.01 . 1 . . . . . . . . 5357 1 520 . 1 1 43 43 ILE HB H 1 2.24 0.01 . 1 . . . . . . . . 5357 1 521 . 1 1 43 43 ILE HD11 H 1 0.70 0.02 . 1 . . . . . . . . 5357 1 522 . 1 1 43 43 ILE HD12 H 1 0.70 0.02 . 1 . . . . . . . . 5357 1 523 . 1 1 43 43 ILE HD13 H 1 0.70 0.02 . 1 . . . . . . . . 5357 1 524 . 1 1 43 43 ILE HG12 H 1 1.70 0.02 . 2 . . . . . . . . 5357 1 525 . 1 1 43 43 ILE HG13 H 1 1.18 0.01 . 2 . . . . . . . . 5357 1 526 . 1 1 43 43 ILE HG21 H 1 0.56 0.01 . 1 . . . . . . . . 5357 1 527 . 1 1 43 43 ILE HG22 H 1 0.56 0.01 . 1 . . . . . . . . 5357 1 528 . 1 1 43 43 ILE HG23 H 1 0.56 0.01 . 1 . . . . . . . . 5357 1 529 . 1 1 43 43 ILE H H 1 8.36 0.01 . 1 . . . . . . . . 5357 1 530 . 1 1 43 43 ILE N N 15 127.83 0.03 . 1 . . . . . . . . 5357 1 531 . 1 1 44 44 LEU CA C 13 56.92 0.11 . 1 . . . . . . . . 5357 1 532 . 1 1 44 44 LEU CB C 13 44.35 0.02 . 1 . . . . . . . . 5357 1 533 . 1 1 44 44 LEU CD1 C 13 25.71 0.07 . 2 . . . . . . . . 5357 1 534 . 1 1 44 44 LEU CD2 C 13 23.82 0.08 . 2 . . . . . . . . 5357 1 535 . 1 1 44 44 LEU CG C 13 27.05 0.04 . 1 . . . . . . . . 5357 1 536 . 1 1 44 44 LEU C C 13 177.29 0.00 . 1 . . . . . . . . 5357 1 537 . 1 1 44 44 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 5357 1 538 . 1 1 44 44 LEU HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5357 1 539 . 1 1 44 44 LEU HD11 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 540 . 1 1 44 44 LEU HD12 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 541 . 1 1 44 44 LEU HD13 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 542 . 1 1 44 44 LEU HD21 H 1 1.19 0.01 . 1 . . . . . . . . 5357 1 543 . 1 1 44 44 LEU HD22 H 1 1.19 0.01 . 1 . . . . . . . . 5357 1 544 . 1 1 44 44 LEU HD23 H 1 1.19 0.01 . 1 . . . . . . . . 5357 1 545 . 1 1 44 44 LEU HG H 1 1.77 0.01 . 1 . . . . . . . . 5357 1 546 . 1 1 44 44 LEU H H 1 8.62 0.01 . 1 . . . . . . . . 5357 1 547 . 1 1 44 44 LEU N N 15 131.56 0.04 . 1 . . . . . . . . 5357 1 548 . 1 1 45 45 GLU CA C 13 55.40 0.07 . 1 . . . . . . . . 5357 1 549 . 1 1 45 45 GLU CB C 13 34.38 0.06 . 1 . . . . . . . . 5357 1 550 . 1 1 45 45 GLU CG C 13 35.93 0.07 . 1 . . . . . . . . 5357 1 551 . 1 1 45 45 GLU C C 13 174.00 0.00 . 1 . . . . . . . . 5357 1 552 . 1 1 45 45 GLU HA H 1 4.42 0.01 . 1 . . . . . . . . 5357 1 553 . 1 1 45 45 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5357 1 554 . 1 1 45 45 GLU HB3 H 1 1.93 0.01 . 2 . . . . . . . . 5357 1 555 . 1 1 45 45 GLU HG3 H 1 2.26 0.01 . 2 . . . . . . . . 5357 1 556 . 1 1 45 45 GLU H H 1 7.79 0.01 . 1 . . . . . . . . 5357 1 557 . 1 1 45 45 GLU N N 15 113.98 0.03 . 1 . . . . . . . . 5357 1 558 . 1 1 46 46 GLY CA C 13 45.30 0.04 . 1 . . . . . . . . 5357 1 559 . 1 1 46 46 GLY C C 13 172.26 0.00 . 1 . . . . . . . . 5357 1 560 . 1 1 46 46 GLY HA2 H 1 4.55 0.01 . 2 . . . . . . . . 5357 1 561 . 1 1 46 46 GLY HA3 H 1 3.46 0.01 . 2 . . . . . . . . 5357 1 562 . 1 1 46 46 GLY H H 1 8.63 0.01 . 1 . . . . . . . . 5357 1 563 . 1 1 46 46 GLY N N 15 109.49 0.03 . 1 . . . . . . . . 5357 1 564 . 1 1 47 47 LYS CA C 13 56.63 0.05 . 1 . . . . . . . . 5357 1 565 . 1 1 47 47 LYS CB C 13 36.66 0.04 . 1 . . . . . . . . 5357 1 566 . 1 1 47 47 LYS CD C 13 29.73 0.08 . 1 . . . . . . . . 5357 1 567 . 1 1 47 47 LYS CE C 13 42.07 0.09 . 1 . . . . . . . . 5357 1 568 . 1 1 47 47 LYS CG C 13 25.67 0.14 . 1 . . . . . . . . 5357 1 569 . 1 1 47 47 LYS C C 13 174.88 0.00 . 1 . . . . . . . . 5357 1 570 . 1 1 47 47 LYS HA H 1 5.11 0.01 . 1 . . . . . . . . 5357 1 571 . 1 1 47 47 LYS HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5357 1 572 . 1 1 47 47 LYS HB3 H 1 1.55 0.01 . 2 . . . . . . . . 5357 1 573 . 1 1 47 47 LYS HD3 H 1 1.63 0.01 . 2 . . . . . . . . 5357 1 574 . 1 1 47 47 LYS HE3 H 1 2.84 0.01 . 2 . . . . . . . . 5357 1 575 . 1 1 47 47 LYS HG2 H 1 1.24 0.01 . 2 . . . . . . . . 5357 1 576 . 1 1 47 47 LYS HG3 H 1 1.42 0.01 . 2 . . . . . . . . 5357 1 577 . 1 1 47 47 LYS H H 1 7.33 0.01 . 1 . . . . . . . . 5357 1 578 . 1 1 47 47 LYS N N 15 117.39 0.03 . 1 . . . . . . . . 5357 1 579 . 1 1 48 48 VAL CA C 13 60.02 0.04 . 1 . . . . . . . . 5357 1 580 . 1 1 48 48 VAL CB C 13 36.76 0.02 . 1 . . . . . . . . 5357 1 581 . 1 1 48 48 VAL CG1 C 13 21.62 0.03 . 2 . . . . . . . . 5357 1 582 . 1 1 48 48 VAL CG2 C 13 21.61 0.10 . 2 . . . . . . . . 5357 1 583 . 1 1 48 48 VAL C C 13 173.60 0.00 . 1 . . . . . . . . 5357 1 584 . 1 1 48 48 VAL HA H 1 4.97 0.01 . 1 . . . . . . . . 5357 1 585 . 1 1 48 48 VAL HB H 1 1.63 0.02 . 1 . . . . . . . . 5357 1 586 . 1 1 48 48 VAL HG11 H 1 0.39 0.01 . 1 . . . . . . . . 5357 1 587 . 1 1 48 48 VAL HG12 H 1 0.39 0.01 . 1 . . . . . . . . 5357 1 588 . 1 1 48 48 VAL HG13 H 1 0.39 0.01 . 1 . . . . . . . . 5357 1 589 . 1 1 48 48 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 5357 1 590 . 1 1 48 48 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 5357 1 591 . 1 1 48 48 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 5357 1 592 . 1 1 48 48 VAL H H 1 9.33 0.01 . 1 . . . . . . . . 5357 1 593 . 1 1 48 48 VAL N N 15 126.84 0.04 . 1 . . . . . . . . 5357 1 594 . 1 1 49 49 GLU CA C 13 54.62 0.04 . 1 . . . . . . . . 5357 1 595 . 1 1 49 49 GLU CB C 13 32.93 0.06 . 1 . . . . . . . . 5357 1 596 . 1 1 49 49 GLU CG C 13 37.12 0.08 . 1 . . . . . . . . 5357 1 597 . 1 1 49 49 GLU C C 13 175.83 0.00 . 1 . . . . . . . . 5357 1 598 . 1 1 49 49 GLU HA H 1 5.17 0.01 . 1 . . . . . . . . 5357 1 599 . 1 1 49 49 GLU HB3 H 1 1.99 0.00 . 2 . . . . . . . . 5357 1 600 . 1 1 49 49 GLU HG2 H 1 2.16 0.01 . 2 . . . . . . . . 5357 1 601 . 1 1 49 49 GLU HG3 H 1 1.99 0.01 . 2 . . . . . . . . 5357 1 602 . 1 1 49 49 GLU H H 1 9.03 0.01 . 1 . . . . . . . . 5357 1 603 . 1 1 49 49 GLU N N 15 125.76 0.02 . 1 . . . . . . . . 5357 1 604 . 1 1 50 50 VAL CA C 13 60.80 0.04 . 1 . . . . . . . . 5357 1 605 . 1 1 50 50 VAL CB C 13 34.34 0.08 . 1 . . . . . . . . 5357 1 606 . 1 1 50 50 VAL CG1 C 13 21.53 0.06 . 2 . . . . . . . . 5357 1 607 . 1 1 50 50 VAL CG2 C 13 20.39 0.05 . 2 . . . . . . . . 5357 1 608 . 1 1 50 50 VAL C C 13 175.43 0.00 . 1 . . . . . . . . 5357 1 609 . 1 1 50 50 VAL HA H 1 4.98 0.01 . 1 . . . . . . . . 5357 1 610 . 1 1 50 50 VAL HB H 1 1.90 0.01 . 1 . . . . . . . . 5357 1 611 . 1 1 50 50 VAL HG11 H 1 0.84 0.01 . 1 . . . . . . . . 5357 1 612 . 1 1 50 50 VAL HG12 H 1 0.84 0.01 . 1 . . . . . . . . 5357 1 613 . 1 1 50 50 VAL HG13 H 1 0.84 0.01 . 1 . . . . . . . . 5357 1 614 . 1 1 50 50 VAL HG21 H 1 0.09 0.01 . 1 . . . . . . . . 5357 1 615 . 1 1 50 50 VAL HG22 H 1 0.09 0.01 . 1 . . . . . . . . 5357 1 616 . 1 1 50 50 VAL HG23 H 1 0.09 0.01 . 1 . . . . . . . . 5357 1 617 . 1 1 50 50 VAL H H 1 9.56 0.01 . 1 . . . . . . . . 5357 1 618 . 1 1 50 50 VAL N N 15 131.17 0.04 . 1 . . . . . . . . 5357 1 619 . 1 1 51 51 THR CA C 13 60.75 0.02 . 1 . . . . . . . . 5357 1 620 . 1 1 51 51 THR CB C 13 70.51 0.03 . 1 . . . . . . . . 5357 1 621 . 1 1 51 51 THR CG2 C 13 21.16 0.06 . 1 . . . . . . . . 5357 1 622 . 1 1 51 51 THR C C 13 176.44 0.00 . 1 . . . . . . . . 5357 1 623 . 1 1 51 51 THR HA H 1 5.63 0.01 . 1 . . . . . . . . 5357 1 624 . 1 1 51 51 THR HB H 1 4.02 0.01 . 1 . . . . . . . . 5357 1 625 . 1 1 51 51 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . 5357 1 626 . 1 1 51 51 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . 5357 1 627 . 1 1 51 51 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . 5357 1 628 . 1 1 51 51 THR H H 1 9.00 0.01 . 1 . . . . . . . . 5357 1 629 . 1 1 51 51 THR N N 15 122.73 0.04 . 1 . . . . . . . . 5357 1 630 . 1 1 52 52 THR CA C 13 61.76 0.00 . 1 . . . . . . . . 5357 1 631 . 1 1 52 52 THR CB C 13 70.53 0.07 . 1 . . . . . . . . 5357 1 632 . 1 1 52 52 THR CG2 C 13 23.68 0.06 . 1 . . . . . . . . 5357 1 633 . 1 1 52 52 THR C C 13 176.89 0.00 . 1 . . . . . . . . 5357 1 634 . 1 1 52 52 THR HA H 1 4.76 0.02 . 1 . . . . . . . . 5357 1 635 . 1 1 52 52 THR HB H 1 5.01 0.00 . 1 . . . . . . . . 5357 1 636 . 1 1 52 52 THR HG21 H 1 1.58 0.01 . 1 . . . . . . . . 5357 1 637 . 1 1 52 52 THR HG22 H 1 1.58 0.01 . 1 . . . . . . . . 5357 1 638 . 1 1 52 52 THR HG23 H 1 1.58 0.01 . 1 . . . . . . . . 5357 1 639 . 1 1 52 52 THR H H 1 9.63 0.01 . 1 . . . . . . . . 5357 1 640 . 1 1 52 52 THR N N 15 119.76 0.08 . 1 . . . . . . . . 5357 1 641 . 1 1 53 53 GLU CA C 13 59.36 0.02 . 1 . . . . . . . . 5357 1 642 . 1 1 53 53 GLU CB C 13 29.80 0.14 . 1 . . . . . . . . 5357 1 643 . 1 1 53 53 GLU CG C 13 36.23 0.08 . 1 . . . . . . . . 5357 1 644 . 1 1 53 53 GLU C C 13 176.63 0.00 . 1 . . . . . . . . 5357 1 645 . 1 1 53 53 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 5357 1 646 . 1 1 53 53 GLU HB2 H 1 2.20 0.01 . 2 . . . . . . . . 5357 1 647 . 1 1 53 53 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5357 1 648 . 1 1 53 53 GLU HG3 H 1 2.39 0.02 . 2 . . . . . . . . 5357 1 649 . 1 1 53 53 GLU H H 1 8.59 0.01 . 1 . . . . . . . . 5357 1 650 . 1 1 53 53 GLU N N 15 122.48 0.03 . 1 . . . . . . . . 5357 1 651 . 1 1 54 54 ASP CA C 13 53.77 0.00 . 1 . . . . . . . . 5357 1 652 . 1 1 54 54 ASP CB C 13 40.35 0.01 . 1 . . . . . . . . 5357 1 653 . 1 1 54 54 ASP C C 13 176.47 0.00 . 1 . . . . . . . . 5357 1 654 . 1 1 54 54 ASP HA H 1 4.71 0.01 . 1 . . . . . . . . 5357 1 655 . 1 1 54 54 ASP HB2 H 1 2.71 0.01 . 2 . . . . . . . . 5357 1 656 . 1 1 54 54 ASP HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5357 1 657 . 1 1 54 54 ASP H H 1 8.24 0.01 . 1 . . . . . . . . 5357 1 658 . 1 1 54 54 ASP N N 15 115.44 0.02 . 1 . . . . . . . . 5357 1 659 . 1 1 55 55 GLY CA C 13 45.80 0.04 . 1 . . . . . . . . 5357 1 660 . 1 1 55 55 GLY C C 13 174.65 0.00 . 1 . . . . . . . . 5357 1 661 . 1 1 55 55 GLY HA2 H 1 4.23 0.01 . 2 . . . . . . . . 5357 1 662 . 1 1 55 55 GLY HA3 H 1 3.61 0.01 . 2 . . . . . . . . 5357 1 663 . 1 1 55 55 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 5357 1 664 . 1 1 55 55 GLY N N 15 108.53 0.05 . 1 . . . . . . . . 5357 1 665 . 1 1 56 56 LYS CA C 13 56.55 0.02 . 1 . . . . . . . . 5357 1 666 . 1 1 56 56 LYS CB C 13 33.01 0.07 . 1 . . . . . . . . 5357 1 667 . 1 1 56 56 LYS CD C 13 29.11 0.08 . 1 . . . . . . . . 5357 1 668 . 1 1 56 56 LYS CE C 13 42.34 0.00 . 1 . . . . . . . . 5357 1 669 . 1 1 56 56 LYS CG C 13 25.51 0.07 . 1 . . . . . . . . 5357 1 670 . 1 1 56 56 LYS C C 13 174.73 0.00 . 1 . . . . . . . . 5357 1 671 . 1 1 56 56 LYS HA H 1 4.22 0.01 . 1 . . . . . . . . 5357 1 672 . 1 1 56 56 LYS HB2 H 1 1.92 0.01 . 2 . . . . . . . . 5357 1 673 . 1 1 56 56 LYS HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5357 1 674 . 1 1 56 56 LYS HD3 H 1 1.69 0.01 . 2 . . . . . . . . 5357 1 675 . 1 1 56 56 LYS HE3 H 1 2.95 0.00 . 2 . . . . . . . . 5357 1 676 . 1 1 56 56 LYS HG2 H 1 1.32 0.01 . 2 . . . . . . . . 5357 1 677 . 1 1 56 56 LYS HG3 H 1 1.20 0.01 . 2 . . . . . . . . 5357 1 678 . 1 1 56 56 LYS H H 1 7.56 0.01 . 1 . . . . . . . . 5357 1 679 . 1 1 56 56 LYS N N 15 122.23 0.02 . 1 . . . . . . . . 5357 1 680 . 1 1 57 57 LYS CA C 13 54.98 0.08 . 1 . . . . . . . . 5357 1 681 . 1 1 57 57 LYS CB C 13 35.52 0.05 . 1 . . . . . . . . 5357 1 682 . 1 1 57 57 LYS CD C 13 29.39 0.02 . 1 . . . . . . . . 5357 1 683 . 1 1 57 57 LYS CE C 13 41.98 0.00 . 1 . . . . . . . . 5357 1 684 . 1 1 57 57 LYS CG C 13 25.12 0.09 . 1 . . . . . . . . 5357 1 685 . 1 1 57 57 LYS C C 13 175.48 0.00 . 1 . . . . . . . . 5357 1 686 . 1 1 57 57 LYS HA H 1 5.33 0.01 . 1 . . . . . . . . 5357 1 687 . 1 1 57 57 LYS HB3 H 1 1.55 0.01 . 2 . . . . . . . . 5357 1 688 . 1 1 57 57 LYS HD3 H 1 1.55 0.01 . 2 . . . . . . . . 5357 1 689 . 1 1 57 57 LYS HE3 H 1 2.86 0.02 . 2 . . . . . . . . 5357 1 690 . 1 1 57 57 LYS HG3 H 1 1.28 0.01 . 2 . . . . . . . . 5357 1 691 . 1 1 57 57 LYS H H 1 7.94 0.01 . 1 . . . . . . . . 5357 1 692 . 1 1 57 57 LYS N N 15 122.53 0.04 . 1 . . . . . . . . 5357 1 693 . 1 1 58 58 TYR CA C 13 56.64 0.00 . 1 . . . . . . . . 5357 1 694 . 1 1 58 58 TYR CB C 13 41.53 0.05 . 1 . . . . . . . . 5357 1 695 . 1 1 58 58 TYR C C 13 174.52 0.00 . 1 . . . . . . . . 5357 1 696 . 1 1 58 58 TYR HA H 1 4.69 0.01 . 1 . . . . . . . . 5357 1 697 . 1 1 58 58 TYR HB2 H 1 2.75 0.01 . 2 . . . . . . . . 5357 1 698 . 1 1 58 58 TYR HB3 H 1 2.51 0.01 . 2 . . . . . . . . 5357 1 699 . 1 1 58 58 TYR HD1 H 1 6.96 0.01 . 2 . . . . . . . . 5357 1 700 . 1 1 58 58 TYR HE1 H 1 6.81 0.01 . 2 . . . . . . . . 5357 1 701 . 1 1 58 58 TYR H H 1 9.31 0.01 . 1 . . . . . . . . 5357 1 702 . 1 1 58 58 TYR N N 15 124.10 0.05 . 1 . . . . . . . . 5357 1 703 . 1 1 59 59 VAL CA C 13 62.22 0.00 . 1 . . . . . . . . 5357 1 704 . 1 1 59 59 VAL CB C 13 32.80 0.08 . 1 . . . . . . . . 5357 1 705 . 1 1 59 59 VAL CG1 C 13 21.40 0.09 . 2 . . . . . . . . 5357 1 706 . 1 1 59 59 VAL CG2 C 13 21.43 0.09 . 2 . . . . . . . . 5357 1 707 . 1 1 59 59 VAL C C 13 175.11 0.00 . 1 . . . . . . . . 5357 1 708 . 1 1 59 59 VAL HA H 1 4.82 0.01 . 1 . . . . . . . . 5357 1 709 . 1 1 59 59 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5357 1 710 . 1 1 59 59 VAL HG11 H 1 0.83 0.01 . 1 . . . . . . . . 5357 1 711 . 1 1 59 59 VAL HG12 H 1 0.83 0.01 . 1 . . . . . . . . 5357 1 712 . 1 1 59 59 VAL HG13 H 1 0.83 0.01 . 1 . . . . . . . . 5357 1 713 . 1 1 59 59 VAL HG21 H 1 0.92 0.02 . 1 . . . . . . . . 5357 1 714 . 1 1 59 59 VAL HG22 H 1 0.92 0.02 . 1 . . . . . . . . 5357 1 715 . 1 1 59 59 VAL HG23 H 1 0.92 0.02 . 1 . . . . . . . . 5357 1 716 . 1 1 59 59 VAL H H 1 8.54 0.01 . 1 . . . . . . . . 5357 1 717 . 1 1 59 59 VAL N N 15 124.55 0.02 . 1 . . . . . . . . 5357 1 718 . 1 1 60 60 ILE CA C 13 59.67 0.00 . 1 . . . . . . . . 5357 1 719 . 1 1 60 60 ILE CB C 13 40.88 0.04 . 1 . . . . . . . . 5357 1 720 . 1 1 60 60 ILE CD1 C 13 17.95 0.00 . 1 . . . . . . . . 5357 1 721 . 1 1 60 60 ILE CG1 C 13 27.10 0.07 . 1 . . . . . . . . 5357 1 722 . 1 1 60 60 ILE CG2 C 13 13.98 0.06 . 1 . . . . . . . . 5357 1 723 . 1 1 60 60 ILE C C 13 173.72 0.00 . 1 . . . . . . . . 5357 1 724 . 1 1 60 60 ILE HA H 1 4.64 0.02 . 1 . . . . . . . . 5357 1 725 . 1 1 60 60 ILE HB H 1 1.60 0.01 . 1 . . . . . . . . 5357 1 726 . 1 1 60 60 ILE HD11 H 1 0.59 0.08 . 1 . . . . . . . . 5357 1 727 . 1 1 60 60 ILE HD12 H 1 0.59 0.08 . 1 . . . . . . . . 5357 1 728 . 1 1 60 60 ILE HD13 H 1 0.59 0.08 . 1 . . . . . . . . 5357 1 729 . 1 1 60 60 ILE HG12 H 1 1.28 0.01 . 2 . . . . . . . . 5357 1 730 . 1 1 60 60 ILE HG13 H 1 0.84 0.01 . 2 . . . . . . . . 5357 1 731 . 1 1 60 60 ILE HG21 H 1 0.41 0.01 . 1 . . . . . . . . 5357 1 732 . 1 1 60 60 ILE HG22 H 1 0.41 0.01 . 1 . . . . . . . . 5357 1 733 . 1 1 60 60 ILE HG23 H 1 0.41 0.01 . 1 . . . . . . . . 5357 1 734 . 1 1 60 60 ILE H H 1 8.95 0.01 . 1 . . . . . . . . 5357 1 735 . 1 1 60 60 ILE N N 15 126.27 0.04 . 1 . . . . . . . . 5357 1 736 . 1 1 61 61 GLU CA C 13 54.04 0.04 . 1 . . . . . . . . 5357 1 737 . 1 1 61 61 GLU CB C 13 34.83 0.13 . 1 . . . . . . . . 5357 1 738 . 1 1 61 61 GLU CG C 13 35.11 0.11 . 1 . . . . . . . . 5357 1 739 . 1 1 61 61 GLU C C 13 173.78 0.00 . 1 . . . . . . . . 5357 1 740 . 1 1 61 61 GLU HA H 1 5.10 0.01 . 1 . . . . . . . . 5357 1 741 . 1 1 61 61 GLU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5357 1 742 . 1 1 61 61 GLU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 5357 1 743 . 1 1 61 61 GLU HG2 H 1 2.22 0.02 . 2 . . . . . . . . 5357 1 744 . 1 1 61 61 GLU HG3 H 1 2.13 0.01 . 2 . . . . . . . . 5357 1 745 . 1 1 61 61 GLU H H 1 9.43 0.02 . 1 . . . . . . . . 5357 1 746 . 1 1 61 61 GLU N N 15 124.23 0.05 . 1 . . . . . . . . 5357 1 747 . 1 1 62 62 LYS CA C 13 58.22 0.04 . 1 . . . . . . . . 5357 1 748 . 1 1 62 62 LYS CB C 13 33.51 0.03 . 1 . . . . . . . . 5357 1 749 . 1 1 62 62 LYS CD C 13 30.13 0.10 . 1 . . . . . . . . 5357 1 750 . 1 1 62 62 LYS CE C 13 42.31 0.04 . 1 . . . . . . . . 5357 1 751 . 1 1 62 62 LYS CG C 13 24.05 0.15 . 1 . . . . . . . . 5357 1 752 . 1 1 62 62 LYS C C 13 176.63 0.00 . 1 . . . . . . . . 5357 1 753 . 1 1 62 62 LYS HA H 1 3.53 0.01 . 1 . . . . . . . . 5357 1 754 . 1 1 62 62 LYS HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5357 1 755 . 1 1 62 62 LYS HD2 H 1 1.84 0.02 . 2 . . . . . . . . 5357 1 756 . 1 1 62 62 LYS HD3 H 1 1.77 0.01 . 2 . . . . . . . . 5357 1 757 . 1 1 62 62 LYS HE3 H 1 3.13 0.01 . 2 . . . . . . . . 5357 1 758 . 1 1 62 62 LYS HG2 H 1 1.46 0.01 . 2 . . . . . . . . 5357 1 759 . 1 1 62 62 LYS HG3 H 1 1.21 0.01 . 2 . . . . . . . . 5357 1 760 . 1 1 62 62 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 5357 1 761 . 1 1 62 62 LYS N N 15 118.58 0.04 . 1 . . . . . . . . 5357 1 762 . 1 1 63 63 GLY CA C 13 44.72 0.03 . 1 . . . . . . . . 5357 1 763 . 1 1 63 63 GLY C C 13 173.79 0.00 . 1 . . . . . . . . 5357 1 764 . 1 1 63 63 GLY HA2 H 1 4.45 0.01 . 2 . . . . . . . . 5357 1 765 . 1 1 63 63 GLY HA3 H 1 3.69 0.01 . 2 . . . . . . . . 5357 1 766 . 1 1 63 63 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 5357 1 767 . 1 1 63 63 GLY N N 15 116.78 0.04 . 1 . . . . . . . . 5357 1 768 . 1 1 64 64 ASP CA C 13 55.31 0.05 . 1 . . . . . . . . 5357 1 769 . 1 1 64 64 ASP CB C 13 42.06 0.04 . 1 . . . . . . . . 5357 1 770 . 1 1 64 64 ASP C C 13 174.55 0.00 . 1 . . . . . . . . 5357 1 771 . 1 1 64 64 ASP HA H 1 5.10 0.01 . 1 . . . . . . . . 5357 1 772 . 1 1 64 64 ASP HB2 H 1 2.30 0.01 . 2 . . . . . . . . 5357 1 773 . 1 1 64 64 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5357 1 774 . 1 1 64 64 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 5357 1 775 . 1 1 64 64 ASP N N 15 121.65 0.02 . 1 . . . . . . . . 5357 1 776 . 1 1 65 65 LEU CA C 13 53.72 0.04 . 1 . . . . . . . . 5357 1 777 . 1 1 65 65 LEU CB C 13 45.84 0.06 . 1 . . . . . . . . 5357 1 778 . 1 1 65 65 LEU CD1 C 13 26.87 0.07 . 2 . . . . . . . . 5357 1 779 . 1 1 65 65 LEU CD2 C 13 24.76 0.07 . 2 . . . . . . . . 5357 1 780 . 1 1 65 65 LEU CG C 13 27.30 0.15 . 1 . . . . . . . . 5357 1 781 . 1 1 65 65 LEU C C 13 175.80 0.00 . 1 . . . . . . . . 5357 1 782 . 1 1 65 65 LEU HA H 1 5.67 0.01 . 1 . . . . . . . . 5357 1 783 . 1 1 65 65 LEU HB2 H 1 1.15 0.01 . 2 . . . . . . . . 5357 1 784 . 1 1 65 65 LEU HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5357 1 785 . 1 1 65 65 LEU HD11 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 786 . 1 1 65 65 LEU HD12 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 787 . 1 1 65 65 LEU HD13 H 1 0.78 0.01 . 1 . . . . . . . . 5357 1 788 . 1 1 65 65 LEU HD21 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 789 . 1 1 65 65 LEU HD22 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 790 . 1 1 65 65 LEU HD23 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 791 . 1 1 65 65 LEU HG H 1 1.52 0.02 . 1 . . . . . . . . 5357 1 792 . 1 1 65 65 LEU H H 1 9.15 0.01 . 1 . . . . . . . . 5357 1 793 . 1 1 65 65 LEU N N 15 124.03 0.04 . 1 . . . . . . . . 5357 1 794 . 1 1 66 66 VAL CA C 13 60.54 0.01 . 1 . . . . . . . . 5357 1 795 . 1 1 66 66 VAL CB C 13 34.55 0.10 . 1 . . . . . . . . 5357 1 796 . 1 1 66 66 VAL CG1 C 13 22.38 0.06 . 2 . . . . . . . . 5357 1 797 . 1 1 66 66 VAL CG2 C 13 22.25 0.05 . 2 . . . . . . . . 5357 1 798 . 1 1 66 66 VAL C C 13 175.17 0.00 . 1 . . . . . . . . 5357 1 799 . 1 1 66 66 VAL HA H 1 5.06 0.01 . 1 . . . . . . . . 5357 1 800 . 1 1 66 66 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5357 1 801 . 1 1 66 66 VAL HG11 H 1 0.79 0.01 . 1 . . . . . . . . 5357 1 802 . 1 1 66 66 VAL HG12 H 1 0.79 0.01 . 1 . . . . . . . . 5357 1 803 . 1 1 66 66 VAL HG13 H 1 0.79 0.01 . 1 . . . . . . . . 5357 1 804 . 1 1 66 66 VAL HG21 H 1 -0.01 0.01 . 1 . . . . . . . . 5357 1 805 . 1 1 66 66 VAL HG22 H 1 -0.01 0.01 . 1 . . . . . . . . 5357 1 806 . 1 1 66 66 VAL HG23 H 1 -0.01 0.01 . 1 . . . . . . . . 5357 1 807 . 1 1 66 66 VAL H H 1 9.73 0.01 . 1 . . . . . . . . 5357 1 808 . 1 1 66 66 VAL N N 15 131.16 0.05 . 1 . . . . . . . . 5357 1 809 . 1 1 67 67 THR CA C 13 61.87 0.05 . 1 . . . . . . . . 5357 1 810 . 1 1 67 67 THR CB C 13 70.97 0.07 . 1 . . . . . . . . 5357 1 811 . 1 1 67 67 THR CG2 C 13 20.75 0.10 . 1 . . . . . . . . 5357 1 812 . 1 1 67 67 THR C C 13 173.11 0.00 . 1 . . . . . . . . 5357 1 813 . 1 1 67 67 THR HA H 1 5.45 0.01 . 1 . . . . . . . . 5357 1 814 . 1 1 67 67 THR HB H 1 3.85 0.01 . 1 . . . . . . . . 5357 1 815 . 1 1 67 67 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . 5357 1 816 . 1 1 67 67 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . 5357 1 817 . 1 1 67 67 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . 5357 1 818 . 1 1 67 67 THR H H 1 8.94 0.01 . 1 . . . . . . . . 5357 1 819 . 1 1 67 67 THR N N 15 122.28 0.05 . 1 . . . . . . . . 5357 1 820 . 1 1 68 68 PHE CA C 13 54.20 0.04 . 1 . . . . . . . . 5357 1 821 . 1 1 68 68 PHE CB C 13 39.72 0.07 . 1 . . . . . . . . 5357 1 822 . 1 1 68 68 PHE C C 13 172.89 0.00 . 1 . . . . . . . . 5357 1 823 . 1 1 68 68 PHE HA H 1 4.53 0.01 . 1 . . . . . . . . 5357 1 824 . 1 1 68 68 PHE HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5357 1 825 . 1 1 68 68 PHE HB3 H 1 1.37 0.01 . 2 . . . . . . . . 5357 1 826 . 1 1 68 68 PHE HD1 H 1 6.69 0.01 . 2 . . . . . . . . 5357 1 827 . 1 1 68 68 PHE HE1 H 1 6.81 0.00 . 2 . . . . . . . . 5357 1 828 . 1 1 68 68 PHE H H 1 9.69 0.01 . 1 . . . . . . . . 5357 1 829 . 1 1 68 68 PHE HZ H 1 6.58 0.00 . 1 . . . . . . . . 5357 1 830 . 1 1 68 68 PHE N N 15 129.39 0.06 . 1 . . . . . . . . 5357 1 831 . 1 1 69 69 PRO CA C 13 61.19 0.00 . 1 . . . . . . . . 5357 1 832 . 1 1 69 69 PRO CB C 13 32.38 0.03 . 1 . . . . . . . . 5357 1 833 . 1 1 69 69 PRO CD C 13 50.80 0.06 . 1 . . . . . . . . 5357 1 834 . 1 1 69 69 PRO CG C 13 27.02 0.15 . 1 . . . . . . . . 5357 1 835 . 1 1 69 69 PRO C C 13 174.19 0.00 . 1 . . . . . . . . 5357 1 836 . 1 1 69 69 PRO HA H 1 4.66 0.01 . 1 . . . . . . . . 5357 1 837 . 1 1 69 69 PRO HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5357 1 838 . 1 1 69 69 PRO HB3 H 1 1.93 0.01 . 2 . . . . . . . . 5357 1 839 . 1 1 69 69 PRO HD2 H 1 3.49 0.01 . 2 . . . . . . . . 5357 1 840 . 1 1 69 69 PRO HD3 H 1 3.74 0.01 . 2 . . . . . . . . 5357 1 841 . 1 1 69 69 PRO HG2 H 1 1.89 0.01 . 2 . . . . . . . . 5357 1 842 . 1 1 69 69 PRO HG3 H 1 2.09 0.01 . 2 . . . . . . . . 5357 1 843 . 1 1 70 70 LYS CA C 13 57.25 0.05 . 1 . . . . . . . . 5357 1 844 . 1 1 70 70 LYS CB C 13 33.04 0.06 . 1 . . . . . . . . 5357 1 845 . 1 1 70 70 LYS CD C 13 30.23 0.04 . 1 . . . . . . . . 5357 1 846 . 1 1 70 70 LYS CE C 13 42.21 0.07 . 1 . . . . . . . . 5357 1 847 . 1 1 70 70 LYS CG C 13 24.45 0.08 . 1 . . . . . . . . 5357 1 848 . 1 1 70 70 LYS C C 13 177.93 0.00 . 1 . . . . . . . . 5357 1 849 . 1 1 70 70 LYS HA H 1 3.47 0.01 . 1 . . . . . . . . 5357 1 850 . 1 1 70 70 LYS HB2 H 1 1.45 0.01 . 2 . . . . . . . . 5357 1 851 . 1 1 70 70 LYS HB3 H 1 1.35 0.01 . 2 . . . . . . . . 5357 1 852 . 1 1 70 70 LYS HD3 H 1 1.59 0.01 . 2 . . . . . . . . 5357 1 853 . 1 1 70 70 LYS HE3 H 1 2.97 0.02 . 2 . . . . . . . . 5357 1 854 . 1 1 70 70 LYS HG3 H 1 1.08 0.01 . 2 . . . . . . . . 5357 1 855 . 1 1 70 70 LYS H H 1 7.63 0.01 . 1 . . . . . . . . 5357 1 856 . 1 1 70 70 LYS N N 15 119.70 0.04 . 1 . . . . . . . . 5357 1 857 . 1 1 71 71 GLY CA C 13 44.27 0.03 . 1 . . . . . . . . 5357 1 858 . 1 1 71 71 GLY C C 13 174.06 0.00 . 1 . . . . . . . . 5357 1 859 . 1 1 71 71 GLY HA2 H 1 4.39 0.01 . 2 . . . . . . . . 5357 1 860 . 1 1 71 71 GLY HA3 H 1 3.60 0.01 . 2 . . . . . . . . 5357 1 861 . 1 1 71 71 GLY H H 1 9.37 0.01 . 1 . . . . . . . . 5357 1 862 . 1 1 71 71 GLY N N 15 115.31 0.09 . 1 . . . . . . . . 5357 1 863 . 1 1 72 72 LEU CA C 13 56.17 0.03 . 1 . . . . . . . . 5357 1 864 . 1 1 72 72 LEU CB C 13 43.08 0.03 . 1 . . . . . . . . 5357 1 865 . 1 1 72 72 LEU CD2 C 13 24.49 0.05 . 2 . . . . . . . . 5357 1 866 . 1 1 72 72 LEU CG C 13 27.79 0.05 . 1 . . . . . . . . 5357 1 867 . 1 1 72 72 LEU C C 13 174.66 0.00 . 1 . . . . . . . . 5357 1 868 . 1 1 72 72 LEU HA H 1 4.44 0.01 . 1 . . . . . . . . 5357 1 869 . 1 1 72 72 LEU HB2 H 1 2.20 0.01 . 2 . . . . . . . . 5357 1 870 . 1 1 72 72 LEU HB3 H 1 1.60 0.01 . 2 . . . . . . . . 5357 1 871 . 1 1 72 72 LEU HD21 H 1 1.17 0.01 . 2 . . . . . . . . 5357 1 872 . 1 1 72 72 LEU HD22 H 1 1.17 0.01 . 2 . . . . . . . . 5357 1 873 . 1 1 72 72 LEU HD23 H 1 1.17 0.01 . 2 . . . . . . . . 5357 1 874 . 1 1 72 72 LEU HG H 1 1.01 0.01 . 1 . . . . . . . . 5357 1 875 . 1 1 72 72 LEU H H 1 7.69 0.01 . 1 . . . . . . . . 5357 1 876 . 1 1 72 72 LEU N N 15 123.46 0.03 . 1 . . . . . . . . 5357 1 877 . 1 1 73 73 ARG CA C 13 55.49 0.04 . 1 . . . . . . . . 5357 1 878 . 1 1 73 73 ARG CB C 13 32.47 0.03 . 1 . . . . . . . . 5357 1 879 . 1 1 73 73 ARG CD C 13 43.34 0.12 . 1 . . . . . . . . 5357 1 880 . 1 1 73 73 ARG CG C 13 28.99 0.06 . 1 . . . . . . . . 5357 1 881 . 1 1 73 73 ARG C C 13 175.59 0.00 . 1 . . . . . . . . 5357 1 882 . 1 1 73 73 ARG HA H 1 5.34 0.01 . 1 . . . . . . . . 5357 1 883 . 1 1 73 73 ARG HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5357 1 884 . 1 1 73 73 ARG HB3 H 1 2.01 0.02 . 2 . . . . . . . . 5357 1 885 . 1 1 73 73 ARG HD3 H 1 3.22 0.01 . 2 . . . . . . . . 5357 1 886 . 1 1 73 73 ARG HG2 H 1 1.86 0.01 . 2 . . . . . . . . 5357 1 887 . 1 1 73 73 ARG HG3 H 1 1.72 0.01 . 2 . . . . . . . . 5357 1 888 . 1 1 73 73 ARG H H 1 8.57 0.01 . 1 . . . . . . . . 5357 1 889 . 1 1 73 73 ARG N N 15 127.67 0.04 . 1 . . . . . . . . 5357 1 890 . 1 1 74 74 CYS CA C 13 56.13 0.04 . 1 . . . . . . . . 5357 1 891 . 1 1 74 74 CYS CB C 13 32.59 0.02 . 1 . . . . . . . . 5357 1 892 . 1 1 74 74 CYS C C 13 170.97 0.00 . 1 . . . . . . . . 5357 1 893 . 1 1 74 74 CYS HA H 1 5.47 0.01 . 1 . . . . . . . . 5357 1 894 . 1 1 74 74 CYS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5357 1 895 . 1 1 74 74 CYS HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5357 1 896 . 1 1 74 74 CYS H H 1 9.09 0.01 . 1 . . . . . . . . 5357 1 897 . 1 1 74 74 CYS N N 15 118.05 0.03 . 1 . . . . . . . . 5357 1 898 . 1 1 75 75 ARG CA C 13 55.43 0.13 . 1 . . . . . . . . 5357 1 899 . 1 1 75 75 ARG CB C 13 33.48 0.07 . 1 . . . . . . . . 5357 1 900 . 1 1 75 75 ARG CD C 13 43.77 0.11 . 1 . . . . . . . . 5357 1 901 . 1 1 75 75 ARG CG C 13 27.58 0.10 . 1 . . . . . . . . 5357 1 902 . 1 1 75 75 ARG C C 13 175.65 0.00 . 1 . . . . . . . . 5357 1 903 . 1 1 75 75 ARG HA H 1 5.22 0.01 . 1 . . . . . . . . 5357 1 904 . 1 1 75 75 ARG HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5357 1 905 . 1 1 75 75 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . 5357 1 906 . 1 1 75 75 ARG HD3 H 1 3.20 0.01 . 2 . . . . . . . . 5357 1 907 . 1 1 75 75 ARG HG3 H 1 1.55 0.01 . 2 . . . . . . . . 5357 1 908 . 1 1 75 75 ARG H H 1 9.05 0.01 . 1 . . . . . . . . 5357 1 909 . 1 1 75 75 ARG N N 15 121.53 0.06 . 1 . . . . . . . . 5357 1 910 . 1 1 76 76 TRP CA C 13 58.09 0.05 . 1 . . . . . . . . 5357 1 911 . 1 1 76 76 TRP CB C 13 30.74 0.04 . 1 . . . . . . . . 5357 1 912 . 1 1 76 76 TRP C C 13 174.28 0.00 . 1 . . . . . . . . 5357 1 913 . 1 1 76 76 TRP HA H 1 4.43 0.01 . 1 . . . . . . . . 5357 1 914 . 1 1 76 76 TRP HB2 H 1 2.25 0.01 . 2 . . . . . . . . 5357 1 915 . 1 1 76 76 TRP HB3 H 1 1.81 0.01 . 2 . . . . . . . . 5357 1 916 . 1 1 76 76 TRP HD1 H 1 7.07 0.01 . 1 . . . . . . . . 5357 1 917 . 1 1 76 76 TRP HE1 H 1 8.69 0.00 . 1 . . . . . . . . 5357 1 918 . 1 1 76 76 TRP HE3 H 1 7.33 0.00 . 1 . . . . . . . . 5357 1 919 . 1 1 76 76 TRP HH2 H 1 6.94 0.01 . 1 . . . . . . . . 5357 1 920 . 1 1 76 76 TRP H H 1 9.35 0.01 . 1 . . . . . . . . 5357 1 921 . 1 1 76 76 TRP HZ2 H 1 6.83 0.01 . 1 . . . . . . . . 5357 1 922 . 1 1 76 76 TRP HZ3 H 1 7.11 0.00 . 1 . . . . . . . . 5357 1 923 . 1 1 76 76 TRP N N 15 127.83 0.05 . 1 . . . . . . . . 5357 1 924 . 1 1 76 76 TRP NE1 N 15 127.42 0.02 . 1 . . . . . . . . 5357 1 925 . 1 1 77 77 LYS CA C 13 55.74 0.00 . 1 . . . . . . . . 5357 1 926 . 1 1 77 77 LYS CB C 13 34.79 0.07 . 1 . . . . . . . . 5357 1 927 . 1 1 77 77 LYS CD C 13 30.15 0.05 . 1 . . . . . . . . 5357 1 928 . 1 1 77 77 LYS CE C 13 42.26 0.05 . 1 . . . . . . . . 5357 1 929 . 1 1 77 77 LYS CG C 13 25.77 0.04 . 1 . . . . . . . . 5357 1 930 . 1 1 77 77 LYS C C 13 174.99 0.00 . 1 . . . . . . . . 5357 1 931 . 1 1 77 77 LYS HA H 1 4.85 0.01 . 1 . . . . . . . . 5357 1 932 . 1 1 77 77 LYS HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5357 1 933 . 1 1 77 77 LYS HB3 H 1 1.60 0.01 . 2 . . . . . . . . 5357 1 934 . 1 1 77 77 LYS HD3 H 1 1.71 0.03 . 2 . . . . . . . . 5357 1 935 . 1 1 77 77 LYS HE3 H 1 2.91 0.01 . 2 . . . . . . . . 5357 1 936 . 1 1 77 77 LYS HG2 H 1 1.37 0.02 . 2 . . . . . . . . 5357 1 937 . 1 1 77 77 LYS HG3 H 1 1.18 0.01 . 2 . . . . . . . . 5357 1 938 . 1 1 77 77 LYS H H 1 8.68 0.01 . 1 . . . . . . . . 5357 1 939 . 1 1 77 77 LYS N N 15 123.11 0.03 . 1 . . . . . . . . 5357 1 940 . 1 1 78 78 VAL CA C 13 63.98 0.04 . 1 . . . . . . . . 5357 1 941 . 1 1 78 78 VAL CB C 13 32.51 0.02 . 1 . . . . . . . . 5357 1 942 . 1 1 78 78 VAL CG1 C 13 22.97 0.06 . 2 . . . . . . . . 5357 1 943 . 1 1 78 78 VAL CG2 C 13 22.13 0.06 . 2 . . . . . . . . 5357 1 944 . 1 1 78 78 VAL C C 13 175.36 0.00 . 1 . . . . . . . . 5357 1 945 . 1 1 78 78 VAL HA H 1 4.12 0.01 . 1 . . . . . . . . 5357 1 946 . 1 1 78 78 VAL HB H 1 2.56 0.01 . 1 . . . . . . . . 5357 1 947 . 1 1 78 78 VAL HG11 H 1 0.98 0.01 . 1 . . . . . . . . 5357 1 948 . 1 1 78 78 VAL HG12 H 1 0.98 0.01 . 1 . . . . . . . . 5357 1 949 . 1 1 78 78 VAL HG13 H 1 0.98 0.01 . 1 . . . . . . . . 5357 1 950 . 1 1 78 78 VAL HG21 H 1 1.40 0.01 . 1 . . . . . . . . 5357 1 951 . 1 1 78 78 VAL HG22 H 1 1.40 0.01 . 1 . . . . . . . . 5357 1 952 . 1 1 78 78 VAL HG23 H 1 1.40 0.01 . 1 . . . . . . . . 5357 1 953 . 1 1 78 78 VAL H H 1 9.28 0.01 . 1 . . . . . . . . 5357 1 954 . 1 1 78 78 VAL N N 15 128.51 0.04 . 1 . . . . . . . . 5357 1 955 . 1 1 79 79 LEU CA C 13 56.31 0.03 . 1 . . . . . . . . 5357 1 956 . 1 1 79 79 LEU CB C 13 43.63 0.04 . 1 . . . . . . . . 5357 1 957 . 1 1 79 79 LEU CD1 C 13 25.88 0.06 . 2 . . . . . . . . 5357 1 958 . 1 1 79 79 LEU CD2 C 13 23.13 0.05 . 2 . . . . . . . . 5357 1 959 . 1 1 79 79 LEU CG C 13 27.27 0.12 . 1 . . . . . . . . 5357 1 960 . 1 1 79 79 LEU C C 13 177.66 0.00 . 1 . . . . . . . . 5357 1 961 . 1 1 79 79 LEU HA H 1 4.42 0.01 . 1 . . . . . . . . 5357 1 962 . 1 1 79 79 LEU HB2 H 1 1.50 0.01 . 2 . . . . . . . . 5357 1 963 . 1 1 79 79 LEU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5357 1 964 . 1 1 79 79 LEU HD11 H 1 0.89 0.01 . 1 . . . . . . . . 5357 1 965 . 1 1 79 79 LEU HD12 H 1 0.89 0.01 . 1 . . . . . . . . 5357 1 966 . 1 1 79 79 LEU HD13 H 1 0.89 0.01 . 1 . . . . . . . . 5357 1 967 . 1 1 79 79 LEU HD21 H 1 0.86 0.01 . 1 . . . . . . . . 5357 1 968 . 1 1 79 79 LEU HD22 H 1 0.86 0.01 . 1 . . . . . . . . 5357 1 969 . 1 1 79 79 LEU HD23 H 1 0.86 0.01 . 1 . . . . . . . . 5357 1 970 . 1 1 79 79 LEU HG H 1 1.77 0.01 . 1 . . . . . . . . 5357 1 971 . 1 1 79 79 LEU H H 1 8.72 0.01 . 1 . . . . . . . . 5357 1 972 . 1 1 79 79 LEU N N 15 130.01 0.04 . 1 . . . . . . . . 5357 1 973 . 1 1 80 80 GLU CA C 13 53.62 0.03 . 1 . . . . . . . . 5357 1 974 . 1 1 80 80 GLU CB C 13 32.16 0.04 . 1 . . . . . . . . 5357 1 975 . 1 1 80 80 GLU CG C 13 36.00 0.20 . 1 . . . . . . . . 5357 1 976 . 1 1 80 80 GLU C C 13 172.87 0.00 . 1 . . . . . . . . 5357 1 977 . 1 1 80 80 GLU HA H 1 4.66 0.01 . 1 . . . . . . . . 5357 1 978 . 1 1 80 80 GLU HB2 H 1 1.68 0.01 . 2 . . . . . . . . 5357 1 979 . 1 1 80 80 GLU HB3 H 1 2.13 0.01 . 2 . . . . . . . . 5357 1 980 . 1 1 80 80 GLU HG2 H 1 2.18 0.01 . 2 . . . . . . . . 5357 1 981 . 1 1 80 80 GLU HG3 H 1 2.37 0.01 . 2 . . . . . . . . 5357 1 982 . 1 1 80 80 GLU H H 1 8.04 0.01 . 1 . . . . . . . . 5357 1 983 . 1 1 80 80 GLU N N 15 119.78 0.02 . 1 . . . . . . . . 5357 1 984 . 1 1 81 81 PRO CA C 13 64.85 0.02 . 1 . . . . . . . . 5357 1 985 . 1 1 81 81 PRO CB C 13 32.42 0.06 . 1 . . . . . . . . 5357 1 986 . 1 1 81 81 PRO CD C 13 50.74 0.10 . 1 . . . . . . . . 5357 1 987 . 1 1 81 81 PRO CG C 13 28.01 0.14 . 1 . . . . . . . . 5357 1 988 . 1 1 81 81 PRO C C 13 175.53 0.00 . 1 . . . . . . . . 5357 1 989 . 1 1 81 81 PRO HA H 1 4.11 0.01 . 1 . . . . . . . . 5357 1 990 . 1 1 81 81 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . 5357 1 991 . 1 1 81 81 PRO HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5357 1 992 . 1 1 81 81 PRO HD3 H 1 3.71 0.01 . 2 . . . . . . . . 5357 1 993 . 1 1 81 81 PRO HG2 H 1 2.23 0.01 . 2 . . . . . . . . 5357 1 994 . 1 1 81 81 PRO HG3 H 1 2.06 0.01 . 2 . . . . . . . . 5357 1 995 . 1 1 82 82 VAL CA C 13 58.90 0.03 . 1 . . . . . . . . 5357 1 996 . 1 1 82 82 VAL CB C 13 35.72 0.04 . 1 . . . . . . . . 5357 1 997 . 1 1 82 82 VAL CG1 C 13 23.43 0.05 . 2 . . . . . . . . 5357 1 998 . 1 1 82 82 VAL CG2 C 13 22.29 0.05 . 2 . . . . . . . . 5357 1 999 . 1 1 82 82 VAL C C 13 175.08 0.00 . 1 . . . . . . . . 5357 1 1000 . 1 1 82 82 VAL HA H 1 5.25 0.01 . 1 . . . . . . . . 5357 1 1001 . 1 1 82 82 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 5357 1 1002 . 1 1 82 82 VAL HG11 H 1 1.37 0.01 . 1 . . . . . . . . 5357 1 1003 . 1 1 82 82 VAL HG12 H 1 1.37 0.01 . 1 . . . . . . . . 5357 1 1004 . 1 1 82 82 VAL HG13 H 1 1.37 0.01 . 1 . . . . . . . . 5357 1 1005 . 1 1 82 82 VAL HG21 H 1 1.33 0.02 . 1 . . . . . . . . 5357 1 1006 . 1 1 82 82 VAL HG22 H 1 1.33 0.02 . 1 . . . . . . . . 5357 1 1007 . 1 1 82 82 VAL HG23 H 1 1.33 0.02 . 1 . . . . . . . . 5357 1 1008 . 1 1 82 82 VAL H H 1 8.40 0.01 . 1 . . . . . . . . 5357 1 1009 . 1 1 82 82 VAL N N 15 123.07 0.05 . 1 . . . . . . . . 5357 1 1010 . 1 1 83 83 ARG CA C 13 55.71 0.02 . 1 . . . . . . . . 5357 1 1011 . 1 1 83 83 ARG CB C 13 34.30 0.01 . 1 . . . . . . . . 5357 1 1012 . 1 1 83 83 ARG CD C 13 43.47 0.05 . 1 . . . . . . . . 5357 1 1013 . 1 1 83 83 ARG CG C 13 28.70 0.14 . 1 . . . . . . . . 5357 1 1014 . 1 1 83 83 ARG C C 13 175.09 0.00 . 1 . . . . . . . . 5357 1 1015 . 1 1 83 83 ARG HA H 1 5.28 0.01 . 1 . . . . . . . . 5357 1 1016 . 1 1 83 83 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5357 1 1017 . 1 1 83 83 ARG HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5357 1 1018 . 1 1 83 83 ARG HD2 H 1 3.15 0.02 . 2 . . . . . . . . 5357 1 1019 . 1 1 83 83 ARG HD3 H 1 3.21 0.01 . 2 . . . . . . . . 5357 1 1020 . 1 1 83 83 ARG HG2 H 1 1.50 0.01 . 2 . . . . . . . . 5357 1 1021 . 1 1 83 83 ARG HG3 H 1 1.62 0.00 . 2 . . . . . . . . 5357 1 1022 . 1 1 83 83 ARG H H 1 8.26 0.01 . 1 . . . . . . . . 5357 1 1023 . 1 1 83 83 ARG N N 15 126.12 0.04 . 1 . . . . . . . . 5357 1 1024 . 1 1 84 84 LYS CA C 13 53.95 0.06 . 1 . . . . . . . . 5357 1 1025 . 1 1 84 84 LYS CB C 13 37.09 0.08 . 1 . . . . . . . . 5357 1 1026 . 1 1 84 84 LYS CD C 13 30.88 0.00 . 1 . . . . . . . . 5357 1 1027 . 1 1 84 84 LYS CE C 13 41.31 0.00 . 1 . . . . . . . . 5357 1 1028 . 1 1 84 84 LYS CG C 13 25.94 0.12 . 1 . . . . . . . . 5357 1 1029 . 1 1 84 84 LYS C C 13 174.69 0.00 . 1 . . . . . . . . 5357 1 1030 . 1 1 84 84 LYS HA H 1 5.88 0.01 . 1 . . . . . . . . 5357 1 1031 . 1 1 84 84 LYS HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5357 1 1032 . 1 1 84 84 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5357 1 1033 . 1 1 84 84 LYS HG2 H 1 2.10 0.01 . 2 . . . . . . . . 5357 1 1034 . 1 1 84 84 LYS HG3 H 1 1.37 0.01 . 2 . . . . . . . . 5357 1 1035 . 1 1 84 84 LYS H H 1 9.80 0.01 . 1 . . . . . . . . 5357 1 1036 . 1 1 84 84 LYS N N 15 123.00 0.05 . 1 . . . . . . . . 5357 1 1037 . 1 1 85 85 HIS CA C 13 55.89 0.06 . 1 . . . . . . . . 5357 1 1038 . 1 1 85 85 HIS CB C 13 33.10 0.03 . 1 . . . . . . . . 5357 1 1039 . 1 1 85 85 HIS C C 13 177.41 0.00 . 1 . . . . . . . . 5357 1 1040 . 1 1 85 85 HIS HA H 1 6.07 0.01 . 1 . . . . . . . . 5357 1 1041 . 1 1 85 85 HIS HB2 H 1 3.73 0.02 . 2 . . . . . . . . 5357 1 1042 . 1 1 85 85 HIS HB3 H 1 3.14 0.01 . 2 . . . . . . . . 5357 1 1043 . 1 1 85 85 HIS HD2 H 1 7.08 0.01 . 1 . . . . . . . . 5357 1 1044 . 1 1 85 85 HIS HE1 H 1 7.79 0.00 . 1 . . . . . . . . 5357 1 1045 . 1 1 85 85 HIS H H 1 8.99 0.01 . 1 . . . . . . . . 5357 1 1046 . 1 1 85 85 HIS N N 15 122.85 0.04 . 1 . . . . . . . . 5357 1 1047 . 1 1 86 86 TYR CA C 13 56.80 0.04 . 1 . . . . . . . . 5357 1 1048 . 1 1 86 86 TYR CB C 13 43.50 0.03 . 1 . . . . . . . . 5357 1 1049 . 1 1 86 86 TYR C C 13 171.02 0.00 . 1 . . . . . . . . 5357 1 1050 . 1 1 86 86 TYR HA H 1 5.96 0.01 . 1 . . . . . . . . 5357 1 1051 . 1 1 86 86 TYR HB2 H 1 3.08 0.02 . 2 . . . . . . . . 5357 1 1052 . 1 1 86 86 TYR HB3 H 1 2.68 0.01 . 2 . . . . . . . . 5357 1 1053 . 1 1 86 86 TYR HD1 H 1 6.83 0.01 . 2 . . . . . . . . 5357 1 1054 . 1 1 86 86 TYR HE1 H 1 6.66 0.01 . 2 . . . . . . . . 5357 1 1055 . 1 1 86 86 TYR H H 1 9.15 0.01 . 1 . . . . . . . . 5357 1 1056 . 1 1 86 86 TYR N N 15 121.32 0.07 . 1 . . . . . . . . 5357 1 1057 . 1 1 87 87 ASN CA C 13 51.97 0.05 . 1 . . . . . . . . 5357 1 1058 . 1 1 87 87 ASN CB C 13 39.89 0.04 . 1 . . . . . . . . 5357 1 1059 . 1 1 87 87 ASN C C 13 173.63 0.00 . 1 . . . . . . . . 5357 1 1060 . 1 1 87 87 ASN HA H 1 4.39 0.01 . 1 . . . . . . . . 5357 1 1061 . 1 1 87 87 ASN HB2 H 1 0.01 0.01 . 2 . . . . . . . . 5357 1 1062 . 1 1 87 87 ASN HB3 H 1 1.43 0.01 . 2 . . . . . . . . 5357 1 1063 . 1 1 87 87 ASN H H 1 8.81 0.01 . 1 . . . . . . . . 5357 1 1064 . 1 1 87 87 ASN N N 15 119.21 0.05 . 1 . . . . . . . . 5357 1 1065 . 1 1 87 87 ASN ND2 N 15 111.39 0.00 . 1 . . . . . . . . 5357 1 1066 . 1 1 88 88 LEU CA C 13 53.77 0.01 . 1 . . . . . . . . 5357 1 1067 . 1 1 88 88 LEU CB C 13 41.64 0.03 . 1 . . . . . . . . 5357 1 1068 . 1 1 88 88 LEU CD1 C 13 22.67 0.08 . 2 . . . . . . . . 5357 1 1069 . 1 1 88 88 LEU CD2 C 13 25.56 0.08 . 2 . . . . . . . . 5357 1 1070 . 1 1 88 88 LEU CG C 13 27.25 0.09 . 1 . . . . . . . . 5357 1 1071 . 1 1 88 88 LEU C C 13 176.88 0.00 . 1 . . . . . . . . 5357 1 1072 . 1 1 88 88 LEU HA H 1 5.22 0.01 . 1 . . . . . . . . 5357 1 1073 . 1 1 88 88 LEU HB2 H 1 1.76 0.02 . 2 . . . . . . . . 5357 1 1074 . 1 1 88 88 LEU HB3 H 1 1.58 0.01 . 2 . . . . . . . . 5357 1 1075 . 1 1 88 88 LEU HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 1076 . 1 1 88 88 LEU HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 1077 . 1 1 88 88 LEU HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5357 1 1078 . 1 1 88 88 LEU HD21 H 1 1.06 0.01 . 1 . . . . . . . . 5357 1 1079 . 1 1 88 88 LEU HD22 H 1 1.06 0.01 . 1 . . . . . . . . 5357 1 1080 . 1 1 88 88 LEU HD23 H 1 1.06 0.01 . 1 . . . . . . . . 5357 1 1081 . 1 1 88 88 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 5357 1 1082 . 1 1 88 88 LEU H H 1 7.96 0.01 . 1 . . . . . . . . 5357 1 1083 . 1 1 88 88 LEU N N 15 126.23 0.03 . 1 . . . . . . . . 5357 1 1084 . 1 1 89 89 PHE CA C 13 56.63 0.02 . 1 . . . . . . . . 5357 1 1085 . 1 1 89 89 PHE CB C 13 40.65 0.04 . 1 . . . . . . . . 5357 1 1086 . 1 1 89 89 PHE C C 13 174.65 0.00 . 1 . . . . . . . . 5357 1 1087 . 1 1 89 89 PHE HA H 1 4.95 0.00 . 1 . . . . . . . . 5357 1 1088 . 1 1 89 89 PHE HB3 H 1 3.05 0.01 . 2 . . . . . . . . 5357 1 1089 . 1 1 89 89 PHE HD1 H 1 7.13 0.01 . 2 . . . . . . . . 5357 1 1090 . 1 1 89 89 PHE HE1 H 1 7.40 0.01 . 2 . . . . . . . . 5357 1 1091 . 1 1 89 89 PHE H H 1 8.07 0.01 . 1 . . . . . . . . 5357 1 1092 . 1 1 89 89 PHE HZ H 1 7.13 0.00 . 1 . . . . . . . . 5357 1 1093 . 1 1 89 89 PHE N N 15 119.01 0.04 . 1 . . . . . . . . 5357 1 stop_ save_ ######################## # Coupling constants # ######################## save_tm1112_J _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode tm1112_J _Coupling_constant_list.Entry_ID 5357 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $experimental_conditions _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5357 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 VAL H H 1 . . 1 1 3 3 VAL HA H 1 . 6.5 . . 0.1 . . . . . . . . . . . 5357 1 2 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 7.9 . . 0.1 . . . . . . . . . . . 5357 1 3 3JHNHA . 1 1 5 5 ILE H H 1 . . 1 1 5 5 ILE HA H 1 . 7.7 . . 0.1 . . . . . . . . . . . 5357 1 4 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 8.2 . . 0.1 . . . . . . . . . . . 5357 1 5 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 5.8 . . 0.1 . . . . . . . . . . . 5357 1 6 3JHNHA . 1 1 11 11 GLU H H 1 . . 1 1 11 11 GLU HA H 1 . 3.9 . . 0.1 . . . . . . . . . . . 5357 1 7 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 4.2 . . 0.1 . . . . . . . . . . . 5357 1 8 3JHNHA . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU HA H 1 . 3.7 . . 0.1 . . . . . . . . . . . 5357 1 9 3JHNHA . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU HA H 1 . 5.6 . . 0.1 . . . . . . . . . . . 5357 1 10 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 5.6 . . 0.1 . . . . . . . . . . . 5357 1 11 3JHNHA . 1 1 20 20 LYS H H 1 . . 1 1 20 20 LYS HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . 5357 1 12 3JHNHA . 1 1 21 21 TRP H H 1 . . 1 1 21 21 TRP HA H 1 . 5.1 . . 0.1 . . . . . . . . . . . 5357 1 13 3JHNHA . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE HA H 1 . 8.3 . . 0.1 . . . . . . . . . . . 5357 1 14 3JHNHA . 1 1 24 24 TRP H H 1 . . 1 1 24 24 TRP HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 5357 1 15 3JHNHA . 1 1 25 25 GLU H H 1 . . 1 1 25 25 GLU HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . 5357 1 16 3JHNHA . 1 1 26 26 LYS H H 1 . . 1 1 26 26 LYS HA H 1 . 6.5 . . 0.1 . . . . . . . . . . . 5357 1 17 3JHNHA . 1 1 27 27 GLU H H 1 . . 1 1 27 27 GLU HA H 1 . 5.4 . . 0.1 . . . . . . . . . . . 5357 1 18 3JHNHA . 1 1 29 29 SER H H 1 . . 1 1 29 29 SER HA H 1 . 5.7 . . 0.1 . . . . . . . . . . . 5357 1 19 3JHNHA . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU HA H 1 . 7.8 . . 0.1 . . . . . . . . . . . 5357 1 20 3JHNHA . 1 1 31 31 PHE H H 1 . . 1 1 31 31 PHE HA H 1 . 6.2 . . 0.1 . . . . . . . . . . . 5357 1 21 3JHNHA . 1 1 33 33 TRP H H 1 . . 1 1 33 33 TRP HA H 1 . 7.6 . . 0.1 . . . . . . . . . . . 5357 1 22 3JHNHA . 1 1 34 34 TYR H H 1 . . 1 1 34 34 TYR HA H 1 . 7.9 . . 0.1 . . . . . . . . . . . 5357 1 23 3JHNHA . 1 1 35 35 TYR H H 1 . . 1 1 35 35 TYR HA H 1 . 7.1 . . 0.1 . . . . . . . . . . . 5357 1 24 3JHNHA . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP HA H 1 . 6.1 . . 0.1 . . . . . . . . . . . 5357 1 25 3JHNHA . 1 1 37 37 THR H H 1 . . 1 1 37 37 THR HA H 1 . 6.9 . . 0.1 . . . . . . . . . . . 5357 1 26 3JHNHA . 1 1 38 38 ASN H H 1 . . 1 1 38 38 ASN HA H 1 . 5.2 . . 0.1 . . . . . . . . . . . 5357 1 27 3JHNHA . 1 1 40 40 THR H H 1 . . 1 1 40 40 THR HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 5357 1 28 3JHNHA . 1 1 41 41 CYS H H 1 . . 1 1 41 41 CYS HA H 1 . 7.1 . . 0.1 . . . . . . . . . . . 5357 1 29 3JHNHA . 1 1 42 42 TYR H H 1 . . 1 1 42 42 TYR HA H 1 . 7.8 . . 0.1 . . . . . . . . . . . 5357 1 30 3JHNHA . 1 1 43 43 ILE H H 1 . . 1 1 43 43 ILE HA H 1 . 6.9 . . 0.1 . . . . . . . . . . . 5357 1 31 3JHNHA . 1 1 44 44 LEU H H 1 . . 1 1 44 44 LEU HA H 1 . 6.8 . . 0.1 . . . . . . . . . . . 5357 1 32 3JHNHA . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU HA H 1 . 6.6 . . 0.1 . . . . . . . . . . . 5357 1 33 3JHNHA . 1 1 47 47 LYS H H 1 . . 1 1 47 47 LYS HA H 1 . 6.5 . . 0.1 . . . . . . . . . . . 5357 1 34 3JHNHA . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 5357 1 35 3JHNHA . 1 1 49 49 GLU H H 1 . . 1 1 49 49 GLU HA H 1 . 8.6 . . 0.1 . . . . . . . . . . . 5357 1 36 3JHNHA . 1 1 50 50 VAL H H 1 . . 1 1 50 50 VAL HA H 1 . 8.3 . . 0.1 . . . . . . . . . . . 5357 1 37 3JHNHA . 1 1 52 52 THR H H 1 . . 1 1 52 52 THR HA H 1 . 6.1 . . 0.1 . . . . . . . . . . . 5357 1 38 3JHNHA . 1 1 56 56 LYS H H 1 . . 1 1 56 56 LYS HA H 1 . 7.1 . . 0.1 . . . . . . . . . . . 5357 1 39 3JHNHA . 1 1 57 57 LYS H H 1 . . 1 1 57 57 LYS HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 5357 1 40 3JHNHA . 1 1 58 58 TYR H H 1 . . 1 1 58 58 TYR HA H 1 . 8.5 . . 0.1 . . . . . . . . . . . 5357 1 41 3JHNHA . 1 1 59 59 VAL H H 1 . . 1 1 59 59 VAL HA H 1 . 7.8 . . 0.1 . . . . . . . . . . . 5357 1 42 3JHNHA . 1 1 60 60 ILE H H 1 . . 1 1 60 60 ILE HA H 1 . 8.8 . . 0.1 . . . . . . . . . . . 5357 1 43 3JHNHA . 1 1 61 61 GLU H H 1 . . 1 1 61 61 GLU HA H 1 . 7.2 . . 0.1 . . . . . . . . . . . 5357 1 44 3JHNHA . 1 1 64 64 ASP H H 1 . . 1 1 64 64 ASP HA H 1 . 5.4 . . 0.1 . . . . . . . . . . . 5357 1 45 3JHNHA . 1 1 65 65 LEU H H 1 . . 1 1 65 65 LEU HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . 5357 1 46 3JHNHA . 1 1 66 66 VAL H H 1 . . 1 1 66 66 VAL HA H 1 . 8.8 . . 0.1 . . . . . . . . . . . 5357 1 47 3JHNHA . 1 1 68 68 PHE H H 1 . . 1 1 68 68 PHE HA H 1 . 7.9 . . 0.1 . . . . . . . . . . . 5357 1 48 3JHNHA . 1 1 72 72 LEU H H 1 . . 1 1 72 72 LEU HA H 1 . 4.8 . . 0.1 . . . . . . . . . . . 5357 1 49 3JHNHA . 1 1 73 73 ARG H H 1 . . 1 1 73 73 ARG HA H 1 . 8.1 . . 0.1 . . . . . . . . . . . 5357 1 50 3JHNHA . 1 1 74 74 CYS H H 1 . . 1 1 74 74 CYS HA H 1 . 6.2 . . 0.1 . . . . . . . . . . . 5357 1 51 3JHNHA . 1 1 75 75 ARG H H 1 . . 1 1 75 75 ARG HA H 1 . 8.2 . . 0.1 . . . . . . . . . . . 5357 1 52 3JHNHA . 1 1 78 78 VAL H H 1 . . 1 1 78 78 VAL HA H 1 . 7.0 . . 0.1 . . . . . . . . . . . 5357 1 53 3JHNHA . 1 1 79 79 LEU H H 1 . . 1 1 79 79 LEU HA H 1 . 8.4 . . 0.1 . . . . . . . . . . . 5357 1 54 3JHNHA . 1 1 80 80 GLU H H 1 . . 1 1 80 80 GLU HA H 1 . 9.0 . . 0.1 . . . . . . . . . . . 5357 1 55 3JHNHA . 1 1 82 82 VAL H H 1 . . 1 1 82 82 VAL HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . 5357 1 56 3JHNHA . 1 1 83 83 ARG H H 1 . . 1 1 83 83 ARG HA H 1 . 8.0 . . 0.1 . . . . . . . . . . . 5357 1 57 3JHNHA . 1 1 84 84 LYS H H 1 . . 1 1 84 84 LYS HA H 1 . 7.9 . . 0.1 . . . . . . . . . . . 5357 1 58 3JHNHA . 1 1 86 86 TYR H H 1 . . 1 1 86 86 TYR HA H 1 . 6.8 . . 0.1 . . . . . . . . . . . 5357 1 59 3JHNHA . 1 1 88 88 LEU H H 1 . . 1 1 88 88 LEU HA H 1 . 8.8 . . 0.1 . . . . . . . . . . . 5357 1 60 3JHNHA . 1 1 89 89 PHE H H 1 . . 1 1 89 89 PHE HA H 1 . 7.6 . . 0.1 . . . . . . . . . . . 5357 1 stop_ save_