data_51073 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51073 _Entry.Title ; The 1H, 15N, and 13C resonance assignments of the truncated Dengue Virus capsid protein with the deletion of the intrinsically disordered N-terminal region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-29 _Entry.Accession_date 2021-08-29 _Entry.Last_release_date 2021-08-30 _Entry.Original_release_date 2021-08-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Glauce Barbosa . M. . 0000-0003-4285-4170 51073 2 Andrea 'Da Poian' . T. . 0000-0002-3969-704X 51073 3 Fabio Almeida . C.L. . 0000-0001-6046-7006 51073 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51073 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 51073 '15N chemical shifts' 58 51073 '1H chemical shifts' 254 51073 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-09-06 2021-08-29 update BMRB 'update entry citation' 51073 1 . . 2022-11-28 2021-08-29 original author 'original release' 51073 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51073 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36723824 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The 1H, 15N, and 13C resonance assignments of the truncated Dengue Virus capsid protein with the deletion of the intrinsically disordered N-terminal region ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 23 _Citation.Page_last 26 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Glauce Barbosa G. M. . . 51073 1 2 Maria Morando M. A. . . 51073 1 3 Andrea 'Da Poian' A. T. . . 51073 1 4 Fabio Almeida . . . . 51073 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51073 _Assembly.ID 1 _Assembly.Name 'Dengue Virus capsid protein with the deletion of the intrinsically disordered N-terminal region' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Monomer 1 $entity_1 . . yes native no no . . . 51073 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51073 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MRNRVSTVQQLTKRFSLGML QGRGPLKLFMALVAFLRFLT IPPTAGILKRWGTIKKSKAI NVLRGFRKEIGRMLNILNRR RR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . _Entity.DB_query_revised_last_date . 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 19 MET . 51073 1 2 20 ARG . 51073 1 3 21 ASN . 51073 1 4 22 ARG . 51073 1 5 23 VAL . 51073 1 6 24 SER . 51073 1 7 25 THR . 51073 1 8 26 VAL . 51073 1 9 27 GLN . 51073 1 10 28 GLN . 51073 1 11 29 LEU . 51073 1 12 30 THR . 51073 1 13 31 LYS . 51073 1 14 32 ARG . 51073 1 15 33 PHE . 51073 1 16 34 SER . 51073 1 17 35 LEU . 51073 1 18 36 GLY . 51073 1 19 37 MET . 51073 1 20 38 LEU . 51073 1 21 39 GLN . 51073 1 22 40 GLY . 51073 1 23 41 ARG . 51073 1 24 42 GLY . 51073 1 25 43 PRO . 51073 1 26 44 LEU . 51073 1 27 45 LYS . 51073 1 28 46 LEU . 51073 1 29 47 PHE . 51073 1 30 48 MET . 51073 1 31 49 ALA . 51073 1 32 50 LEU . 51073 1 33 51 VAL . 51073 1 34 52 ALA . 51073 1 35 53 PHE . 51073 1 36 54 LEU . 51073 1 37 55 ARG . 51073 1 38 56 PHE . 51073 1 39 57 LEU . 51073 1 40 58 THR . 51073 1 41 59 ILE . 51073 1 42 60 PRO . 51073 1 43 61 PRO . 51073 1 44 62 THR . 51073 1 45 63 ALA . 51073 1 46 64 GLY . 51073 1 47 65 ILE . 51073 1 48 66 LEU . 51073 1 49 67 LYS . 51073 1 50 68 ARG . 51073 1 51 69 TRP . 51073 1 52 70 GLY . 51073 1 53 71 THR . 51073 1 54 72 ILE . 51073 1 55 73 LYS . 51073 1 56 74 LYS . 51073 1 57 75 SER . 51073 1 58 76 LYS . 51073 1 59 77 ALA . 51073 1 60 78 ILE . 51073 1 61 79 ASN . 51073 1 62 80 VAL . 51073 1 63 81 LEU . 51073 1 64 82 ARG . 51073 1 65 83 GLY . 51073 1 66 84 PHE . 51073 1 67 85 ARG . 51073 1 68 86 LYS . 51073 1 69 87 GLU . 51073 1 70 88 ILE . 51073 1 71 89 GLY . 51073 1 72 90 ARG . 51073 1 73 91 MET . 51073 1 74 92 LEU . 51073 1 75 93 ASN . 51073 1 76 94 ILE . 51073 1 77 95 LEU . 51073 1 78 96 ASN . 51073 1 79 97 ARG . 51073 1 80 98 ARG . 51073 1 81 99 ARG . 51073 1 82 100 ARG . 51073 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 51073 1 . ARG 2 2 51073 1 . ASN 3 3 51073 1 . ARG 4 4 51073 1 . VAL 5 5 51073 1 . SER 6 6 51073 1 . THR 7 7 51073 1 . VAL 8 8 51073 1 . GLN 9 9 51073 1 . GLN 10 10 51073 1 . LEU 11 11 51073 1 . THR 12 12 51073 1 . LYS 13 13 51073 1 . ARG 14 14 51073 1 . PHE 15 15 51073 1 . SER 16 16 51073 1 . LEU 17 17 51073 1 . GLY 18 18 51073 1 . MET 19 19 51073 1 . LEU 20 20 51073 1 . GLN 21 21 51073 1 . GLY 22 22 51073 1 . ARG 23 23 51073 1 . GLY 24 24 51073 1 . PRO 25 25 51073 1 . LEU 26 26 51073 1 . LYS 27 27 51073 1 . LEU 28 28 51073 1 . PHE 29 29 51073 1 . MET 30 30 51073 1 . ALA 31 31 51073 1 . LEU 32 32 51073 1 . VAL 33 33 51073 1 . ALA 34 34 51073 1 . PHE 35 35 51073 1 . LEU 36 36 51073 1 . ARG 37 37 51073 1 . PHE 38 38 51073 1 . LEU 39 39 51073 1 . THR 40 40 51073 1 . ILE 41 41 51073 1 . PRO 42 42 51073 1 . PRO 43 43 51073 1 . THR 44 44 51073 1 . ALA 45 45 51073 1 . GLY 46 46 51073 1 . ILE 47 47 51073 1 . LEU 48 48 51073 1 . LYS 49 49 51073 1 . ARG 50 50 51073 1 . TRP 51 51 51073 1 . GLY 52 52 51073 1 . THR 53 53 51073 1 . ILE 54 54 51073 1 . LYS 55 55 51073 1 . LYS 56 56 51073 1 . SER 57 57 51073 1 . LYS 58 58 51073 1 . ALA 59 59 51073 1 . ILE 60 60 51073 1 . ASN 61 61 51073 1 . VAL 62 62 51073 1 . LEU 63 63 51073 1 . ARG 64 64 51073 1 . GLY 65 65 51073 1 . PHE 66 66 51073 1 . ARG 67 67 51073 1 . LYS 68 68 51073 1 . GLU 69 69 51073 1 . ILE 70 70 51073 1 . GLY 71 71 51073 1 . ARG 72 72 51073 1 . MET 73 73 51073 1 . LEU 74 74 51073 1 . ASN 75 75 51073 1 . ILE 76 76 51073 1 . LEU 77 77 51073 1 . ASN 78 78 51073 1 . ARG 79 79 51073 1 . ARG 80 80 51073 1 . ARG 81 81 51073 1 . ARG 82 82 51073 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51073 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51073 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51073 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET3a . . . 51073 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51073 _Sample.ID 1 _Sample.Name 'Recombinant dengue virus capsid protein with the deletion of the intrinsically disordered N-terminal region' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dengue Virus capsid protein with the deletion of the intrinsically disordered N-terminal region' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51073 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51073 1 3 PMSF 'natural abundance' . . . . . . 2 . . mM . . . . 51073 1 4 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 51073 1 5 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 51073 1 6 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 51073 1 7 'sodium phosphate' 'natural abundance' . . . . . . 55 . . mM . . . . 51073 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51073 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51073 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Room temperature condition' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.25 . M 51073 1 pH 6 . pH 51073 1 pressure 1 . atm 51073 1 temperature 293 . K 51073 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51073 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51073 1 'data analysis' . 51073 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51073 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51073 2 processing . 51073 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51073 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51073 3 'data analysis' . 51073 3 'peak picking' . 51073 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51073 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51073 4 'geometry optimization' . 51073 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51073 _Software.ID 5 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51073 5 collection . 51073 5 'data analysis' . 51073 5 'geometry optimization' . 51073 5 'peak picking' . 51073 5 processing . 51073 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51073 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51073 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 4 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51073 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51073 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DENV2C D1-19' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51073 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51073 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51073 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51073 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DENV2C_D1-19_str_file _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51073 1 2 '2D 1H-13C HSQC aliphatic' . . . 51073 1 3 '2D 1H-13C HSQC aromatic' . . . 51073 1 4 '3D CBCACONH' . . . 51073 1 5 '3D HNCO' . . . 51073 1 6 '3D HNCA' . . . 51073 1 7 '3D HBHA(CO)NH' . . . 51073 1 8 '3D HCCH-TOCSY' . . . 51073 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51073 1 2 $software_2 . . 51073 1 3 $software_3 . . 51073 1 5 $software_5 . . 51073 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HA H 1 4.819 0.000 . 1 . . . . . 19 MET HA . 51073 1 2 . 1 . 1 1 1 MET HB2 H 1 2.780 0.000 . 1 . . . . . 19 MET HB2 . 51073 1 3 . 1 . 1 1 1 MET HB3 H 1 2.780 0.000 . 1 . . . . . 19 MET HB3 . 51073 1 4 . 1 . 1 1 1 MET C C 13 174.352 0.043 . 1 . . . . . 19 MET C . 51073 1 5 . 1 . 1 1 1 MET CA C 13 53.624 0.012 . 1 . . . . . 19 MET CA . 51073 1 6 . 1 . 1 1 1 MET CB C 13 39.272 0.017 . 1 . . . . . 19 MET CB . 51073 1 7 . 1 . 1 3 3 ASN HA H 1 4.835 0.000 . 1 . . . . . 21 ASN HA . 51073 1 8 . 1 . 1 3 3 ASN C C 13 174.398 0.037 . 1 . . . . . 21 ASN C . 51073 1 9 . 1 . 1 3 3 ASN CA C 13 53.535 0.118 . 1 . . . . . 21 ASN CA . 51073 1 10 . 1 . 1 4 4 ARG H H 1 8.343 0.008 . 1 . . . . . 22 ARG H . 51073 1 11 . 1 . 1 4 4 ARG C C 13 175.180 0.026 . 1 . . . . . 22 ARG C . 51073 1 12 . 1 . 1 4 4 ARG N N 15 122.184 0.036 . 1 . . . . . 22 ARG N . 51073 1 13 . 1 . 1 5 5 VAL H H 1 7.844 0.008 . 1 . . . . . 23 VAL H . 51073 1 14 . 1 . 1 5 5 VAL HA H 1 4.781 0.002 . 1 . . . . . 23 VAL HA . 51073 1 15 . 1 . 1 5 5 VAL HB H 1 2.232 0.012 . 1 . . . . . 23 VAL HB . 51073 1 16 . 1 . 1 5 5 VAL C C 13 176.780 0.023 . 1 . . . . . 23 VAL C . 51073 1 17 . 1 . 1 5 5 VAL CA C 13 60.159 0.251 . 1 . . . . . 23 VAL CA . 51073 1 18 . 1 . 1 5 5 VAL CB C 13 35.195 0.282 . 1 . . . . . 23 VAL CB . 51073 1 19 . 1 . 1 5 5 VAL N N 15 116.113 0.092 . 1 . . . . . 23 VAL N . 51073 1 20 . 1 . 1 6 6 SER H H 1 8.092 0.009 . 1 . . . . . 24 SER H . 51073 1 21 . 1 . 1 6 6 SER HA H 1 4.899 0.007 . 1 . . . . . 24 SER HA . 51073 1 22 . 1 . 1 6 6 SER HB2 H 1 3.834 0.010 . 1 . . . . . 24 SER HB2 . 51073 1 23 . 1 . 1 6 6 SER C C 13 175.006 0.025 . 1 . . . . . 24 SER C . 51073 1 24 . 1 . 1 6 6 SER CA C 13 58.173 0.124 . 1 . . . . . 24 SER CA . 51073 1 25 . 1 . 1 6 6 SER CB C 13 65.348 0.220 . 1 . . . . . 24 SER CB . 51073 1 26 . 1 . 1 6 6 SER N N 15 119.787 0.052 . 1 . . . . . 24 SER N . 51073 1 27 . 1 . 1 7 7 THR H H 1 8.471 0.008 . 1 . . . . . 25 THR H . 51073 1 28 . 1 . 1 7 7 THR HA H 1 3.906 0.000 . 1 . . . . . 25 THR HA . 51073 1 29 . 1 . 1 7 7 THR HB H 1 4.300 0.003 . 1 . . . . . 25 THR HB . 51073 1 30 . 1 . 1 7 7 THR HG21 H 1 1.288 0.028 . 1 . . . . . 25 THR HG21 . 51073 1 31 . 1 . 1 7 7 THR HG22 H 1 1.288 0.028 . 1 . . . . . 25 THR HG22 . 51073 1 32 . 1 . 1 7 7 THR HG23 H 1 1.288 0.028 . 1 . . . . . 25 THR HG23 . 51073 1 33 . 1 . 1 7 7 THR C C 13 175.930 0.008 . 1 . . . . . 25 THR C . 51073 1 34 . 1 . 1 7 7 THR CA C 13 66.618 0.000 . 1 . . . . . 25 THR CA . 51073 1 35 . 1 . 1 7 7 THR CB C 13 68.739 0.000 . 1 . . . . . 25 THR CB . 51073 1 36 . 1 . 1 7 7 THR CG2 C 13 21.773 0.037 . 1 . . . . . 25 THR CG2 . 51073 1 37 . 1 . 1 7 7 THR N N 15 113.280 0.075 . 1 . . . . . 25 THR N . 51073 1 38 . 1 . 1 8 8 VAL H H 1 8.951 0.011 . 1 . . . . . 26 VAL H . 51073 1 39 . 1 . 1 8 8 VAL HA H 1 3.583 0.000 . 1 . . . . . 26 VAL HA . 51073 1 40 . 1 . 1 8 8 VAL C C 13 178.382 0.000 . 1 . . . . . 26 VAL C . 51073 1 41 . 1 . 1 8 8 VAL CA C 13 67.293 0.040 . 1 . . . . . 26 VAL CA . 51073 1 42 . 1 . 1 8 8 VAL N N 15 121.884 0.028 . 1 . . . . . 26 VAL N . 51073 1 43 . 1 . 1 9 9 GLN HG2 H 1 2.532 0.000 . 2 . . . . . 27 GLN HG2 . 51073 1 44 . 1 . 1 9 9 GLN HG3 H 1 2.475 0.000 . 2 . . . . . 27 GLN HG3 . 51073 1 45 . 1 . 1 9 9 GLN C C 13 178.614 0.044 . 1 . . . . . 27 GLN C . 51073 1 46 . 1 . 1 9 9 GLN CG C 13 34.220 0.000 . 1 . . . . . 27 GLN CG . 51073 1 47 . 1 . 1 10 10 GLN H H 1 7.801 0.004 . 1 . . . . . 28 GLN H . 51073 1 48 . 1 . 1 10 10 GLN HG2 H 1 2.531 0.001 . 2 . . . . . 28 GLN HG2 . 51073 1 49 . 1 . 1 10 10 GLN HG3 H 1 2.472 0.002 . 2 . . . . . 28 GLN HG3 . 51073 1 50 . 1 . 1 10 10 GLN HE21 H 1 7.501 0.000 . 1 . . . . . 28 GLN HE21 . 51073 1 51 . 1 . 1 10 10 GLN HE22 H 1 6.893 0.000 . 1 . . . . . 28 GLN HE22 . 51073 1 52 . 1 . 1 10 10 GLN C C 13 179.413 0.038 . 1 . . . . . 28 GLN C . 51073 1 53 . 1 . 1 10 10 GLN CG C 13 34.460 0.058 . 1 . . . . . 28 GLN CG . 51073 1 54 . 1 . 1 10 10 GLN N N 15 118.386 0.005 . 1 . . . . . 28 GLN N . 51073 1 55 . 1 . 1 10 10 GLN NE2 N 15 111.229 0.000 . 1 . . . . . 28 GLN NE2 . 51073 1 56 . 1 . 1 11 11 LEU H H 1 7.916 0.008 . 1 . . . . . 29 LEU H . 51073 1 57 . 1 . 1 11 11 LEU HA H 1 3.984 0.010 . 1 . . . . . 29 LEU HA . 51073 1 58 . 1 . 1 11 11 LEU HG H 1 0.763 0.044 . 1 . . . . . 29 LEU HG . 51073 1 59 . 1 . 1 11 11 LEU C C 13 178.461 0.164 . 1 . . . . . 29 LEU C . 51073 1 60 . 1 . 1 11 11 LEU CA C 13 57.679 0.076 . 1 . . . . . 29 LEU CA . 51073 1 61 . 1 . 1 11 11 LEU CG C 13 27.128 0.000 . 1 . . . . . 29 LEU CG . 51073 1 62 . 1 . 1 11 11 LEU N N 15 118.776 0.082 . 1 . . . . . 29 LEU N . 51073 1 63 . 1 . 1 12 12 THR H H 1 8.288 0.006 . 1 . . . . . 30 THR H . 51073 1 64 . 1 . 1 12 12 THR HA H 1 3.906 0.000 . 1 . . . . . 30 THR HA . 51073 1 65 . 1 . 1 12 12 THR HB H 1 4.300 0.003 . 1 . . . . . 30 THR HB . 51073 1 66 . 1 . 1 12 12 THR HG21 H 1 1.286 0.007 . 1 . . . . . 30 THR HG21 . 51073 1 67 . 1 . 1 12 12 THR HG22 H 1 1.286 0.007 . 1 . . . . . 30 THR HG22 . 51073 1 68 . 1 . 1 12 12 THR HG23 H 1 1.286 0.007 . 1 . . . . . 30 THR HG23 . 51073 1 69 . 1 . 1 12 12 THR C C 13 176.301 0.000 . 1 . . . . . 30 THR C . 51073 1 70 . 1 . 1 12 12 THR CA C 13 66.618 0.000 . 1 . . . . . 30 THR CA . 51073 1 71 . 1 . 1 12 12 THR CB C 13 68.739 0.000 . 1 . . . . . 30 THR CB . 51073 1 72 . 1 . 1 12 12 THR CG2 C 13 21.810 0.000 . 1 . . . . . 30 THR CG2 . 51073 1 73 . 1 . 1 12 12 THR N N 15 115.918 0.030 . 1 . . . . . 30 THR N . 51073 1 74 . 1 . 1 13 13 LYS HG2 H 1 1.555 0.000 . 1 . . . . . 31 LYS HG2 . 51073 1 75 . 1 . 1 13 13 LYS HG3 H 1 1.555 0.000 . 1 . . . . . 31 LYS HG3 . 51073 1 76 . 1 . 1 13 13 LYS HE2 H 1 3.000 0.000 . 1 . . . . . 31 LYS HE2 . 51073 1 77 . 1 . 1 13 13 LYS HE3 H 1 3.000 0.000 . 1 . . . . . 31 LYS HE3 . 51073 1 78 . 1 . 1 13 13 LYS C C 13 177.916 0.001 . 1 . . . . . 31 LYS C . 51073 1 79 . 1 . 1 13 13 LYS CG C 13 25.431 0.000 . 1 . . . . . 31 LYS CG . 51073 1 80 . 1 . 1 13 13 LYS CE C 13 42.530 0.000 . 1 . . . . . 31 LYS CE . 51073 1 81 . 1 . 1 14 14 ARG H H 1 7.467 0.005 . 1 . . . . . 32 ARG H . 51073 1 82 . 1 . 1 14 14 ARG C C 13 176.717 0.000 . 1 . . . . . 32 ARG C . 51073 1 83 . 1 . 1 14 14 ARG CA C 13 56.799 0.005 . 1 . . . . . 32 ARG CA . 51073 1 84 . 1 . 1 14 14 ARG CB C 13 30.318 0.000 . 1 . . . . . 32 ARG CB . 51073 1 85 . 1 . 1 14 14 ARG N N 15 116.969 0.077 . 1 . . . . . 32 ARG N . 51073 1 86 . 1 . 1 20 20 LEU C C 13 176.290 0.000 . 1 . . . . . 38 LEU C . 51073 1 87 . 1 . 1 20 20 LEU CD1 C 13 23.800 0.000 . 1 . . . . . 38 LEU CD1 . 51073 1 88 . 1 . 1 21 21 GLN H H 1 7.525 0.000 . 1 . . . . . 39 GLN H . 51073 1 89 . 1 . 1 21 21 GLN C C 13 175.731 0.000 . 1 . . . . . 39 GLN C . 51073 1 90 . 1 . 1 21 21 GLN CA C 13 55.278 0.000 . 1 . . . . . 39 GLN CA . 51073 1 91 . 1 . 1 21 21 GLN N N 15 115.085 0.000 . 1 . . . . . 39 GLN N . 51073 1 92 . 1 . 1 23 23 ARG H H 1 7.954 0.000 . 1 . . . . . 41 ARG H . 51073 1 93 . 1 . 1 23 23 ARG HG2 H 1 1.543 0.000 . 1 . . . . . 41 ARG HG2 . 51073 1 94 . 1 . 1 23 23 ARG HG3 H 1 1.543 0.000 . 1 . . . . . 41 ARG HG3 . 51073 1 95 . 1 . 1 23 23 ARG C C 13 176.693 0.033 . 1 . . . . . 41 ARG C . 51073 1 96 . 1 . 1 23 23 ARG CG C 13 27.403 0.000 . 1 . . . . . 41 ARG CG . 51073 1 97 . 1 . 1 23 23 ARG N N 15 121.708 0.000 . 1 . . . . . 41 ARG N . 51073 1 98 . 1 . 1 24 24 GLY H H 1 8.595 0.009 . 1 . . . . . 42 GLY H . 51073 1 99 . 1 . 1 24 24 GLY HA2 H 1 3.984 0.000 . 2 . . . . . 42 GLY HA2 . 51073 1 100 . 1 . 1 24 24 GLY HA3 H 1 4.659 0.000 . 2 . . . . . 42 GLY HA3 . 51073 1 101 . 1 . 1 24 24 GLY C C 13 171.582 0.000 . 1 . . . . . 42 GLY C . 51073 1 102 . 1 . 1 24 24 GLY CA C 13 43.967 0.025 . 1 . . . . . 42 GLY CA . 51073 1 103 . 1 . 1 24 24 GLY N N 15 109.341 0.020 . 1 . . . . . 42 GLY N . 51073 1 104 . 1 . 1 25 25 PRO HA H 1 4.599 0.009 . 1 . . . . . 43 PRO HA . 51073 1 105 . 1 . 1 25 25 PRO HG2 H 1 2.190 0.005 . 1 . . . . . 43 PRO HG2 . 51073 1 106 . 1 . 1 25 25 PRO HG3 H 1 2.190 0.005 . 1 . . . . . 43 PRO HG3 . 51073 1 107 . 1 . 1 25 25 PRO HD2 H 1 3.820 0.006 . 2 . . . . . 43 PRO HD2 . 51073 1 108 . 1 . 1 25 25 PRO HD3 H 1 3.580 0.001 . 2 . . . . . 43 PRO HD3 . 51073 1 109 . 1 . 1 25 25 PRO C C 13 176.624 0.028 . 1 . . . . . 43 PRO C . 51073 1 110 . 1 . 1 25 25 PRO CA C 13 63.225 0.192 . 1 . . . . . 43 PRO CA . 51073 1 111 . 1 . 1 25 25 PRO CG C 13 27.400 0.108 . 1 . . . . . 43 PRO CG . 51073 1 112 . 1 . 1 25 25 PRO CD C 13 49.768 0.158 . 1 . . . . . 43 PRO CD . 51073 1 113 . 1 . 1 26 26 LEU H H 1 8.695 0.029 . 1 . . . . . 44 LEU H . 51073 1 114 . 1 . 1 26 26 LEU C C 13 178.170 0.000 . 1 . . . . . 44 LEU C . 51073 1 115 . 1 . 1 26 26 LEU N N 15 123.996 0.087 . 1 . . . . . 44 LEU N . 51073 1 116 . 1 . 1 27 27 LYS HA H 1 3.859 0.000 . 1 . . . . . 45 LYS HA . 51073 1 117 . 1 . 1 27 27 LYS HE2 H 1 3.129 0.000 . 1 . . . . . 45 LYS HE2 . 51073 1 118 . 1 . 1 27 27 LYS C C 13 177.251 0.000 . 1 . . . . . 45 LYS C . 51073 1 119 . 1 . 1 27 27 LYS CA C 13 61.535 0.000 . 1 . . . . . 45 LYS CA . 51073 1 120 . 1 . 1 27 27 LYS CE C 13 42.524 0.000 . 1 . . . . . 45 LYS CE . 51073 1 121 . 1 . 1 28 28 LEU HA H 1 4.124 0.005 . 1 . . . . . 46 LEU HA . 51073 1 122 . 1 . 1 28 28 LEU C C 13 177.126 0.008 . 1 . . . . . 46 LEU C . 51073 1 123 . 1 . 1 28 28 LEU CA C 13 58.482 0.146 . 1 . . . . . 46 LEU CA . 51073 1 124 . 1 . 1 29 29 PHE H H 1 8.215 0.015 . 1 . . . . . 47 PHE H . 51073 1 125 . 1 . 1 29 29 PHE HA H 1 4.374 0.008 . 1 . . . . . 47 PHE HA . 51073 1 126 . 1 . 1 29 29 PHE HB2 H 1 3.059 0.008 . 1 . . . . . 47 PHE HB2 . 51073 1 127 . 1 . 1 29 29 PHE HB3 H 1 3.059 0.008 . 1 . . . . . 47 PHE HB3 . 51073 1 128 . 1 . 1 29 29 PHE HE1 H 1 7.682 0.000 . 1 . . . . . 47 PHE HE1 . 51073 1 129 . 1 . 1 29 29 PHE HE2 H 1 7.682 0.000 . 1 . . . . . 47 PHE HE2 . 51073 1 130 . 1 . 1 29 29 PHE C C 13 177.375 0.479 . 1 . . . . . 47 PHE C . 51073 1 131 . 1 . 1 29 29 PHE CA C 13 61.425 0.107 . 1 . . . . . 47 PHE CA . 51073 1 132 . 1 . 1 29 29 PHE CB C 13 39.174 0.211 . 1 . . . . . 47 PHE CB . 51073 1 133 . 1 . 1 29 29 PHE CE1 C 13 129.703 0.000 . 1 . . . . . 47 PHE CE1 . 51073 1 134 . 1 . 1 29 29 PHE CE2 C 13 129.703 0.000 . 1 . . . . . 47 PHE CE2 . 51073 1 135 . 1 . 1 29 29 PHE N N 15 118.938 0.049 . 1 . . . . . 47 PHE N . 51073 1 136 . 1 . 1 30 30 MET H H 1 9.069 0.006 . 1 . . . . . 48 MET H . 51073 1 137 . 1 . 1 30 30 MET HA H 1 4.180 0.000 . 1 . . . . . 48 MET HA . 51073 1 138 . 1 . 1 30 30 MET HG2 H 1 2.985 0.000 . 1 . . . . . 48 MET HG2 . 51073 1 139 . 1 . 1 30 30 MET C C 13 178.735 0.046 . 1 . . . . . 48 MET C . 51073 1 140 . 1 . 1 30 30 MET CA C 13 56.350 0.197 . 1 . . . . . 48 MET CA . 51073 1 141 . 1 . 1 30 30 MET CG C 13 32.658 0.000 . 1 . . . . . 48 MET CG . 51073 1 142 . 1 . 1 30 30 MET N N 15 114.805 0.028 . 1 . . . . . 48 MET N . 51073 1 143 . 1 . 1 31 31 ALA H H 1 8.410 0.008 . 1 . . . . . 49 ALA H . 51073 1 144 . 1 . 1 31 31 ALA HA H 1 4.015 0.000 . 1 . . . . . 49 ALA HA . 51073 1 145 . 1 . 1 31 31 ALA C C 13 179.494 0.000 . 1 . . . . . 49 ALA C . 51073 1 146 . 1 . 1 31 31 ALA CA C 13 55.810 0.000 . 1 . . . . . 49 ALA CA . 51073 1 147 . 1 . 1 31 31 ALA N N 15 123.095 0.077 . 1 . . . . . 49 ALA N . 51073 1 148 . 1 . 1 32 32 LEU H H 1 8.482 0.000 . 1 . . . . . 50 LEU H . 51073 1 149 . 1 . 1 32 32 LEU HA H 1 4.129 0.000 . 1 . . . . . 50 LEU HA . 51073 1 150 . 1 . 1 32 32 LEU C C 13 178.021 0.000 . 1 . . . . . 50 LEU C . 51073 1 151 . 1 . 1 32 32 LEU CA C 13 57.707 0.000 . 1 . . . . . 50 LEU CA . 51073 1 152 . 1 . 1 33 33 VAL H H 1 8.430 0.008 . 1 . . . . . 51 VAL H . 51073 1 153 . 1 . 1 33 33 VAL HA H 1 3.150 0.000 . 1 . . . . . 51 VAL HA . 51073 1 154 . 1 . 1 33 33 VAL C C 13 178.246 0.021 . 1 . . . . . 51 VAL C . 51073 1 155 . 1 . 1 33 33 VAL CA C 13 67.601 0.184 . 1 . . . . . 51 VAL CA . 51073 1 156 . 1 . 1 33 33 VAL N N 15 118.895 0.044 . 1 . . . . . 51 VAL N . 51073 1 157 . 1 . 1 34 34 ALA H H 1 8.177 0.006 . 1 . . . . . 52 ALA H . 51073 1 158 . 1 . 1 34 34 ALA HA H 1 3.445 0.000 . 1 . . . . . 52 ALA HA . 51073 1 159 . 1 . 1 34 34 ALA C C 13 175.812 0.000 . 1 . . . . . 52 ALA C . 51073 1 160 . 1 . 1 34 34 ALA CA C 13 55.753 0.149 . 1 . . . . . 52 ALA CA . 51073 1 161 . 1 . 1 34 34 ALA N N 15 120.672 0.048 . 1 . . . . . 52 ALA N . 51073 1 162 . 1 . 1 35 35 PHE HB2 H 1 3.335 0.000 . 2 . . . . . 53 PHE HB2 . 51073 1 163 . 1 . 1 35 35 PHE HB3 H 1 3.146 0.000 . 2 . . . . . 53 PHE HB3 . 51073 1 164 . 1 . 1 35 35 PHE C C 13 176.123 0.000 . 1 . . . . . 53 PHE C . 51073 1 165 . 1 . 1 35 35 PHE CB C 13 39.821 0.247 . 1 . . . . . 53 PHE CB . 51073 1 166 . 1 . 1 36 36 LEU H H 1 8.231 0.009 . 1 . . . . . 54 LEU H . 51073 1 167 . 1 . 1 36 36 LEU HA H 1 3.701 0.009 . 1 . . . . . 54 LEU HA . 51073 1 168 . 1 . 1 36 36 LEU HB2 H 1 1.763 0.005 . 1 . . . . . 54 LEU HB2 . 51073 1 169 . 1 . 1 36 36 LEU HB3 H 1 1.763 0.005 . 1 . . . . . 54 LEU HB3 . 51073 1 170 . 1 . 1 36 36 LEU HG H 1 2.114 0.000 . 1 . . . . . 54 LEU HG . 51073 1 171 . 1 . 1 36 36 LEU C C 13 180.069 0.000 . 1 . . . . . 54 LEU C . 51073 1 172 . 1 . 1 36 36 LEU CA C 13 58.179 0.000 . 1 . . . . . 54 LEU CA . 51073 1 173 . 1 . 1 36 36 LEU CB C 13 39.645 0.000 . 1 . . . . . 54 LEU CB . 51073 1 174 . 1 . 1 36 36 LEU CG C 13 26.268 0.000 . 1 . . . . . 54 LEU CG . 51073 1 175 . 1 . 1 36 36 LEU N N 15 115.370 0.034 . 1 . . . . . 54 LEU N . 51073 1 176 . 1 . 1 37 37 ARG HG2 H 1 1.743 0.000 . 1 . . . . . 55 ARG HG2 . 51073 1 177 . 1 . 1 37 37 ARG C C 13 181.675 0.034 . 1 . . . . . 55 ARG C . 51073 1 178 . 1 . 1 37 37 ARG CG C 13 29.618 0.000 . 1 . . . . . 55 ARG CG . 51073 1 179 . 1 . 1 38 38 PHE H H 1 9.152 0.009 . 1 . . . . . 56 PHE H . 51073 1 180 . 1 . 1 38 38 PHE HB2 H 1 2.599 0.000 . 2 . . . . . 56 PHE HB2 . 51073 1 181 . 1 . 1 38 38 PHE HB3 H 1 3.064 0.000 . 2 . . . . . 56 PHE HB3 . 51073 1 182 . 1 . 1 38 38 PHE HD1 H 1 6.871 0.000 . 1 . . . . . 56 PHE HD1 . 51073 1 183 . 1 . 1 38 38 PHE HD2 H 1 6.871 0.000 . 1 . . . . . 56 PHE HD2 . 51073 1 184 . 1 . 1 38 38 PHE HE1 H 1 7.257 0.000 . 1 . . . . . 56 PHE HE1 . 51073 1 185 . 1 . 1 38 38 PHE HE2 H 1 7.257 0.000 . 1 . . . . . 56 PHE HE2 . 51073 1 186 . 1 . 1 38 38 PHE C C 13 177.738 0.001 . 1 . . . . . 56 PHE C . 51073 1 187 . 1 . 1 38 38 PHE CA C 13 56.472 0.199 . 1 . . . . . 56 PHE CA . 51073 1 188 . 1 . 1 38 38 PHE CB C 13 37.174 0.000 . 1 . . . . . 56 PHE CB . 51073 1 189 . 1 . 1 38 38 PHE CD1 C 13 130.535 0.000 . 1 . . . . . 56 PHE CD1 . 51073 1 190 . 1 . 1 38 38 PHE CD2 C 13 130.535 0.000 . 1 . . . . . 56 PHE CD2 . 51073 1 191 . 1 . 1 38 38 PHE CE1 C 13 128.988 0.000 . 1 . . . . . 56 PHE CE1 . 51073 1 192 . 1 . 1 38 38 PHE CE2 C 13 128.988 0.000 . 1 . . . . . 56 PHE CE2 . 51073 1 193 . 1 . 1 38 38 PHE N N 15 120.958 0.070 . 1 . . . . . 56 PHE N . 51073 1 194 . 1 . 1 39 39 LEU H H 1 6.937 0.012 . 1 . . . . . 57 LEU H . 51073 1 195 . 1 . 1 39 39 LEU HA H 1 4.339 0.008 . 1 . . . . . 57 LEU HA . 51073 1 196 . 1 . 1 39 39 LEU HB2 H 1 1.357 0.014 . 2 . . . . . 57 LEU HB2 . 51073 1 197 . 1 . 1 39 39 LEU HB3 H 1 1.507 0.008 . 2 . . . . . 57 LEU HB3 . 51073 1 198 . 1 . 1 39 39 LEU HG H 1 1.294 0.007 . 1 . . . . . 57 LEU HG . 51073 1 199 . 1 . 1 39 39 LEU C C 13 176.355 0.049 . 1 . . . . . 57 LEU C . 51073 1 200 . 1 . 1 39 39 LEU CA C 13 53.916 0.186 . 1 . . . . . 57 LEU CA . 51073 1 201 . 1 . 1 39 39 LEU CB C 13 42.665 0.156 . 1 . . . . . 57 LEU CB . 51073 1 202 . 1 . 1 39 39 LEU CG C 13 26.631 0.334 . 1 . . . . . 57 LEU CG . 51073 1 203 . 1 . 1 39 39 LEU N N 15 115.791 0.020 . 1 . . . . . 57 LEU N . 51073 1 204 . 1 . 1 40 40 THR H H 1 7.841 0.007 . 1 . . . . . 58 THR H . 51073 1 205 . 1 . 1 40 40 THR HA H 1 4.428 0.000 . 1 . . . . . 58 THR HA . 51073 1 206 . 1 . 1 40 40 THR HB H 1 4.428 0.000 . 1 . . . . . 58 THR HB . 51073 1 207 . 1 . 1 40 40 THR HG21 H 1 1.267 0.000 . 1 . . . . . 58 THR HG21 . 51073 1 208 . 1 . 1 40 40 THR HG22 H 1 1.267 0.000 . 1 . . . . . 58 THR HG22 . 51073 1 209 . 1 . 1 40 40 THR HG23 H 1 1.267 0.000 . 1 . . . . . 58 THR HG23 . 51073 1 210 . 1 . 1 40 40 THR C C 13 173.384 0.027 . 1 . . . . . 58 THR C . 51073 1 211 . 1 . 1 40 40 THR CA C 13 62.475 0.000 . 1 . . . . . 58 THR CA . 51073 1 212 . 1 . 1 40 40 THR CB C 13 68.451 0.004 . 1 . . . . . 58 THR CB . 51073 1 213 . 1 . 1 40 40 THR CG2 C 13 23.074 0.000 . 1 . . . . . 58 THR CG2 . 51073 1 214 . 1 . 1 40 40 THR N N 15 116.064 0.072 . 1 . . . . . 58 THR N . 51073 1 215 . 1 . 1 41 41 ILE H H 1 8.218 0.006 . 1 . . . . . 59 ILE H . 51073 1 216 . 1 . 1 41 41 ILE HA H 1 4.359 0.000 . 1 . . . . . 59 ILE HA . 51073 1 217 . 1 . 1 41 41 ILE HB H 1 1.531 0.005 . 1 . . . . . 59 ILE HB . 51073 1 218 . 1 . 1 41 41 ILE HG12 H 1 0.790 0.000 . 1 . . . . . 59 ILE HG12 . 51073 1 219 . 1 . 1 41 41 ILE HG21 H 1 0.799 0.000 . 1 . . . . . 59 ILE HG21 . 51073 1 220 . 1 . 1 41 41 ILE HG22 H 1 0.799 0.000 . 1 . . . . . 59 ILE HG22 . 51073 1 221 . 1 . 1 41 41 ILE HG23 H 1 0.799 0.000 . 1 . . . . . 59 ILE HG23 . 51073 1 222 . 1 . 1 41 41 ILE HD11 H 1 0.682 0.000 . 1 . . . . . 59 ILE HD11 . 51073 1 223 . 1 . 1 41 41 ILE HD12 H 1 0.682 0.000 . 1 . . . . . 59 ILE HD12 . 51073 1 224 . 1 . 1 41 41 ILE HD13 H 1 0.682 0.000 . 1 . . . . . 59 ILE HD13 . 51073 1 225 . 1 . 1 41 41 ILE C C 13 173.823 0.000 . 1 . . . . . 59 ILE C . 51073 1 226 . 1 . 1 41 41 ILE CA C 13 58.081 0.011 . 1 . . . . . 59 ILE CA . 51073 1 227 . 1 . 1 41 41 ILE CB C 13 39.821 0.137 . 1 . . . . . 59 ILE CB . 51073 1 228 . 1 . 1 41 41 ILE CG2 C 13 17.256 0.000 . 1 . . . . . 59 ILE CG2 . 51073 1 229 . 1 . 1 41 41 ILE CD1 C 13 14.061 0.000 . 1 . . . . . 59 ILE CD1 . 51073 1 230 . 1 . 1 41 41 ILE N N 15 123.365 0.045 . 1 . . . . . 59 ILE N . 51073 1 231 . 1 . 1 42 42 PRO HA H 1 4.534 0.000 . 1 . . . . . 60 PRO HA . 51073 1 232 . 1 . 1 42 42 PRO CA C 13 61.082 0.000 . 1 . . . . . 60 PRO CA . 51073 1 233 . 1 . 1 43 43 PRO HD2 H 1 3.853 0.002 . 2 . . . . . 61 PRO HD2 . 51073 1 234 . 1 . 1 43 43 PRO HD3 H 1 3.696 0.000 . 2 . . . . . 61 PRO HD3 . 51073 1 235 . 1 . 1 43 43 PRO C C 13 175.877 0.000 . 1 . . . . . 61 PRO C . 51073 1 236 . 1 . 1 43 43 PRO CD C 13 49.892 0.037 . 1 . . . . . 61 PRO CD . 51073 1 237 . 1 . 1 44 44 THR H H 1 6.029 0.008 . 1 . . . . . 62 THR H . 51073 1 238 . 1 . 1 44 44 THR HA H 1 5.071 0.004 . 1 . . . . . 62 THR HA . 51073 1 239 . 1 . 1 44 44 THR HB H 1 4.873 0.010 . 1 . . . . . 62 THR HB . 51073 1 240 . 1 . 1 44 44 THR C C 13 175.906 0.033 . 1 . . . . . 62 THR C . 51073 1 241 . 1 . 1 44 44 THR CA C 13 59.705 0.116 . 1 . . . . . 62 THR CA . 51073 1 242 . 1 . 1 44 44 THR CB C 13 71.432 0.353 . 1 . . . . . 62 THR CB . 51073 1 243 . 1 . 1 44 44 THR N N 15 104.729 0.025 . 1 . . . . . 62 THR N . 51073 1 244 . 1 . 1 45 45 ALA H H 1 9.326 0.006 . 1 . . . . . 63 ALA H . 51073 1 245 . 1 . 1 45 45 ALA HA H 1 4.125 0.009 . 1 . . . . . 63 ALA HA . 51073 1 246 . 1 . 1 45 45 ALA HB1 H 1 1.557 0.007 . 1 . . . . . 63 ALA HB1 . 51073 1 247 . 1 . 1 45 45 ALA HB2 H 1 1.557 0.007 . 1 . . . . . 63 ALA HB2 . 51073 1 248 . 1 . 1 45 45 ALA HB3 H 1 1.557 0.007 . 1 . . . . . 63 ALA HB3 . 51073 1 249 . 1 . 1 45 45 ALA C C 13 181.108 0.017 . 1 . . . . . 63 ALA C . 51073 1 250 . 1 . 1 45 45 ALA CA C 13 55.694 0.109 . 1 . . . . . 63 ALA CA . 51073 1 251 . 1 . 1 45 45 ALA CB C 13 18.118 0.152 . 1 . . . . . 63 ALA CB . 51073 1 252 . 1 . 1 45 45 ALA N N 15 123.629 0.075 . 1 . . . . . 63 ALA N . 51073 1 253 . 1 . 1 46 46 GLY H H 1 9.029 0.005 . 1 . . . . . 64 GLY H . 51073 1 254 . 1 . 1 46 46 GLY C C 13 177.686 0.000 . 1 . . . . . 64 GLY C . 51073 1 255 . 1 . 1 46 46 GLY N N 15 106.711 0.042 . 1 . . . . . 64 GLY N . 51073 1 256 . 1 . 1 47 47 ILE HA H 1 4.030 0.007 . 1 . . . . . 65 ILE HA . 51073 1 257 . 1 . 1 47 47 ILE HB H 1 1.953 0.008 . 1 . . . . . 65 ILE HB . 51073 1 258 . 1 . 1 47 47 ILE HG12 H 1 1.915 0.014 . 1 . . . . . 65 ILE HG12 . 51073 1 259 . 1 . 1 47 47 ILE HG13 H 1 1.915 0.014 . 1 . . . . . 65 ILE HG13 . 51073 1 260 . 1 . 1 47 47 ILE C C 13 177.329 0.043 . 1 . . . . . 65 ILE C . 51073 1 261 . 1 . 1 47 47 ILE CA C 13 66.032 0.113 . 1 . . . . . 65 ILE CA . 51073 1 262 . 1 . 1 47 47 ILE CB C 13 38.111 0.171 . 1 . . . . . 65 ILE CB . 51073 1 263 . 1 . 1 47 47 ILE CG1 C 13 29.537 0.134 . 1 . . . . . 65 ILE CG1 . 51073 1 264 . 1 . 1 48 48 LEU H H 1 8.239 0.005 . 1 . . . . . 66 LEU H . 51073 1 265 . 1 . 1 48 48 LEU HA H 1 4.152 0.007 . 1 . . . . . 66 LEU HA . 51073 1 266 . 1 . 1 48 48 LEU C C 13 179.902 0.041 . 1 . . . . . 66 LEU C . 51073 1 267 . 1 . 1 48 48 LEU CA C 13 58.384 0.139 . 1 . . . . . 66 LEU CA . 51073 1 268 . 1 . 1 48 48 LEU N N 15 120.534 0.111 . 1 . . . . . 66 LEU N . 51073 1 269 . 1 . 1 49 49 LYS H H 1 8.376 0.009 . 1 . . . . . 67 LYS H . 51073 1 270 . 1 . 1 49 49 LYS C C 13 179.523 0.000 . 1 . . . . . 67 LYS C . 51073 1 271 . 1 . 1 49 49 LYS CA C 13 59.491 0.089 . 1 . . . . . 67 LYS CA . 51073 1 272 . 1 . 1 49 49 LYS N N 15 120.016 0.036 . 1 . . . . . 67 LYS N . 51073 1 273 . 1 . 1 51 51 TRP H H 1 9.028 0.002 . 1 . . . . . 69 TRP H . 51073 1 274 . 1 . 1 51 51 TRP HA H 1 4.582 0.010 . 1 . . . . . 69 TRP HA . 51073 1 275 . 1 . 1 51 51 TRP HB3 H 1 3.635 0.000 . 1 . . . . . 69 TRP HB3 . 51073 1 276 . 1 . 1 51 51 TRP HD1 H 1 7.670 0.000 . 1 . . . . . 69 TRP HD1 . 51073 1 277 . 1 . 1 51 51 TRP HE1 H 1 10.142 0.000 . 1 . . . . . 69 TRP HE1 . 51073 1 278 . 1 . 1 51 51 TRP HE3 H 1 7.416 0.000 . 1 . . . . . 69 TRP HE3 . 51073 1 279 . 1 . 1 51 51 TRP HZ2 H 1 7.325 0.000 . 1 . . . . . 69 TRP HZ2 . 51073 1 280 . 1 . 1 51 51 TRP HZ3 H 1 6.870 0.000 . 1 . . . . . 69 TRP HZ3 . 51073 1 281 . 1 . 1 51 51 TRP HH2 H 1 6.870 0.000 . 1 . . . . . 69 TRP HH2 . 51073 1 282 . 1 . 1 51 51 TRP C C 13 176.931 0.028 . 1 . . . . . 69 TRP C . 51073 1 283 . 1 . 1 51 51 TRP CA C 13 60.146 0.125 . 1 . . . . . 69 TRP CA . 51073 1 284 . 1 . 1 51 51 TRP CD1 C 13 121.039 0.000 . 1 . . . . . 69 TRP CD1 . 51073 1 285 . 1 . 1 51 51 TRP CE3 C 13 127.972 0.000 . 1 . . . . . 69 TRP CE3 . 51073 1 286 . 1 . 1 51 51 TRP CZ2 C 13 113.956 0.000 . 1 . . . . . 69 TRP CZ2 . 51073 1 287 . 1 . 1 51 51 TRP CZ3 C 13 120.926 0.000 . 1 . . . . . 69 TRP CZ3 . 51073 1 288 . 1 . 1 51 51 TRP CH2 C 13 122.851 0.000 . 1 . . . . . 69 TRP CH2 . 51073 1 289 . 1 . 1 51 51 TRP N N 15 120.994 0.039 . 1 . . . . . 69 TRP N . 51073 1 290 . 1 . 1 51 51 TRP NE1 N 15 129.444 0.000 . 1 . . . . . 69 TRP NE1 . 51073 1 291 . 1 . 1 52 52 GLY H H 1 7.695 0.008 . 1 . . . . . 70 GLY H . 51073 1 292 . 1 . 1 52 52 GLY HA2 H 1 4.016 0.009 . 2 . . . . . 70 GLY HA2 . 51073 1 293 . 1 . 1 52 52 GLY HA3 H 1 4.028 0.000 . 2 . . . . . 70 GLY HA3 . 51073 1 294 . 1 . 1 52 52 GLY CA C 13 46.315 0.153 . 1 . . . . . 70 GLY CA . 51073 1 295 . 1 . 1 52 52 GLY N N 15 102.103 0.058 . 1 . . . . . 70 GLY N . 51073 1 296 . 1 . 1 53 53 THR H H 1 7.823 0.006 . 1 . . . . . 71 THR H . 51073 1 297 . 1 . 1 53 53 THR HA H 1 4.534 0.018 . 1 . . . . . 71 THR HA . 51073 1 298 . 1 . 1 53 53 THR HB H 1 4.442 0.006 . 1 . . . . . 71 THR HB . 51073 1 299 . 1 . 1 53 53 THR C C 13 175.358 0.020 . 1 . . . . . 71 THR C . 51073 1 300 . 1 . 1 53 53 THR CA C 13 61.838 0.150 . 1 . . . . . 71 THR CA . 51073 1 301 . 1 . 1 53 53 THR CB C 13 70.527 0.369 . 1 . . . . . 71 THR CB . 51073 1 302 . 1 . 1 53 53 THR N N 15 109.023 0.096 . 1 . . . . . 71 THR N . 51073 1 303 . 1 . 1 54 54 ILE H H 1 7.018 0.010 . 1 . . . . . 72 ILE H . 51073 1 304 . 1 . 1 54 54 ILE HA H 1 4.185 0.009 . 1 . . . . . 72 ILE HA . 51073 1 305 . 1 . 1 54 54 ILE HB H 1 1.814 0.011 . 1 . . . . . 72 ILE HB . 51073 1 306 . 1 . 1 54 54 ILE HG12 H 1 1.305 0.017 . 2 . . . . . 72 ILE HG12 . 51073 1 307 . 1 . 1 54 54 ILE HG13 H 1 1.166 0.012 . 2 . . . . . 72 ILE HG13 . 51073 1 308 . 1 . 1 54 54 ILE HD11 H 1 0.675 0.023 . 1 . . . . . 72 ILE HD11 . 51073 1 309 . 1 . 1 54 54 ILE HD12 H 1 0.675 0.023 . 1 . . . . . 72 ILE HD12 . 51073 1 310 . 1 . 1 54 54 ILE HD13 H 1 0.675 0.023 . 1 . . . . . 72 ILE HD13 . 51073 1 311 . 1 . 1 54 54 ILE C C 13 175.151 0.039 . 1 . . . . . 72 ILE C . 51073 1 312 . 1 . 1 54 54 ILE CA C 13 61.771 0.157 . 1 . . . . . 72 ILE CA . 51073 1 313 . 1 . 1 54 54 ILE CB C 13 39.052 0.066 . 1 . . . . . 72 ILE CB . 51073 1 314 . 1 . 1 54 54 ILE CG1 C 13 24.846 0.073 . 1 . . . . . 72 ILE CG1 . 51073 1 315 . 1 . 1 54 54 ILE CD1 C 13 14.244 0.000 . 1 . . . . . 72 ILE CD1 . 51073 1 316 . 1 . 1 54 54 ILE N N 15 118.798 0.036 . 1 . . . . . 72 ILE N . 51073 1 317 . 1 . 1 55 55 LYS H H 1 8.457 0.004 . 1 . . . . . 73 LYS H . 51073 1 318 . 1 . 1 55 55 LYS HB2 H 1 1.860 0.013 . 2 . . . . . 73 LYS HB2 . 51073 1 319 . 1 . 1 55 55 LYS HB3 H 1 1.951 0.025 . 2 . . . . . 73 LYS HB3 . 51073 1 320 . 1 . 1 55 55 LYS C C 13 177.778 0.031 . 1 . . . . . 73 LYS C . 51073 1 321 . 1 . 1 55 55 LYS CB C 13 32.356 0.099 . 1 . . . . . 73 LYS CB . 51073 1 322 . 1 . 1 55 55 LYS N N 15 124.685 0.036 . 1 . . . . . 73 LYS N . 51073 1 323 . 1 . 1 56 56 LYS H H 1 8.868 0.007 . 1 . . . . . 74 LYS H . 51073 1 324 . 1 . 1 56 56 LYS HA H 1 3.708 0.007 . 1 . . . . . 74 LYS HA . 51073 1 325 . 1 . 1 56 56 LYS C C 13 177.697 0.000 . 1 . . . . . 74 LYS C . 51073 1 326 . 1 . 1 56 56 LYS CA C 13 61.081 0.083 . 1 . . . . . 74 LYS CA . 51073 1 327 . 1 . 1 56 56 LYS N N 15 127.882 0.089 . 1 . . . . . 74 LYS N . 51073 1 328 . 1 . 1 57 57 SER C C 13 177.065 0.000 . 1 . . . . . 75 SER C . 51073 1 329 . 1 . 1 58 58 LYS H H 1 6.893 0.002 . 1 . . . . . 76 LYS H . 51073 1 330 . 1 . 1 58 58 LYS HD2 H 1 1.769 0.000 . 1 . . . . . 76 LYS HD2 . 51073 1 331 . 1 . 1 58 58 LYS HD3 H 1 1.769 0.000 . 1 . . . . . 76 LYS HD3 . 51073 1 332 . 1 . 1 58 58 LYS C C 13 178.692 0.009 . 1 . . . . . 76 LYS C . 51073 1 333 . 1 . 1 58 58 LYS CD C 13 28.846 0.136 . 1 . . . . . 76 LYS CD . 51073 1 334 . 1 . 1 58 58 LYS N N 15 120.670 0.026 . 1 . . . . . 76 LYS N . 51073 1 335 . 1 . 1 59 59 ALA H H 1 8.113 0.015 . 1 . . . . . 77 ALA H . 51073 1 336 . 1 . 1 59 59 ALA HA H 1 3.844 0.011 . 1 . . . . . 77 ALA HA . 51073 1 337 . 1 . 1 59 59 ALA HB1 H 1 1.411 0.009 . 1 . . . . . 77 ALA HB1 . 51073 1 338 . 1 . 1 59 59 ALA HB2 H 1 1.411 0.009 . 1 . . . . . 77 ALA HB2 . 51073 1 339 . 1 . 1 59 59 ALA HB3 H 1 1.411 0.009 . 1 . . . . . 77 ALA HB3 . 51073 1 340 . 1 . 1 59 59 ALA C C 13 179.320 0.025 . 1 . . . . . 77 ALA C . 51073 1 341 . 1 . 1 59 59 ALA CA C 13 55.741 0.143 . 1 . . . . . 77 ALA CA . 51073 1 342 . 1 . 1 59 59 ALA CB C 13 20.043 0.080 . 1 . . . . . 77 ALA CB . 51073 1 343 . 1 . 1 59 59 ALA N N 15 121.919 0.143 . 1 . . . . . 77 ALA N . 51073 1 344 . 1 . 1 60 60 ILE HA H 1 3.476 0.011 . 1 . . . . . 78 ILE HA . 51073 1 345 . 1 . 1 60 60 ILE HB H 1 1.866 0.008 . 1 . . . . . 78 ILE HB . 51073 1 346 . 1 . 1 60 60 ILE HG12 H 1 1.022 0.000 . 1 . . . . . 78 ILE HG12 . 51073 1 347 . 1 . 1 60 60 ILE HG21 H 1 0.847 0.000 . 1 . . . . . 78 ILE HG21 . 51073 1 348 . 1 . 1 60 60 ILE HG22 H 1 0.847 0.000 . 1 . . . . . 78 ILE HG22 . 51073 1 349 . 1 . 1 60 60 ILE HG23 H 1 0.847 0.000 . 1 . . . . . 78 ILE HG23 . 51073 1 350 . 1 . 1 60 60 ILE C C 13 177.609 0.027 . 1 . . . . . 78 ILE C . 51073 1 351 . 1 . 1 60 60 ILE CA C 13 66.028 0.107 . 1 . . . . . 78 ILE CA . 51073 1 352 . 1 . 1 60 60 ILE CB C 13 38.263 0.604 . 1 . . . . . 78 ILE CB . 51073 1 353 . 1 . 1 60 60 ILE CG1 C 13 30.729 0.000 . 1 . . . . . 78 ILE CG1 . 51073 1 354 . 1 . 1 60 60 ILE CG2 C 13 16.135 0.000 . 1 . . . . . 78 ILE CG2 . 51073 1 355 . 1 . 1 61 61 ASN H H 1 7.434 0.005 . 1 . . . . . 79 ASN H . 51073 1 356 . 1 . 1 61 61 ASN HA H 1 4.356 0.000 . 1 . . . . . 79 ASN HA . 51073 1 357 . 1 . 1 61 61 ASN C C 13 178.778 0.045 . 1 . . . . . 79 ASN C . 51073 1 358 . 1 . 1 61 61 ASN CA C 13 56.981 0.156 . 1 . . . . . 79 ASN CA . 51073 1 359 . 1 . 1 61 61 ASN N N 15 118.071 0.074 . 1 . . . . . 79 ASN N . 51073 1 360 . 1 . 1 62 62 VAL H H 1 7.723 0.005 . 1 . . . . . 80 VAL H . 51073 1 361 . 1 . 1 62 62 VAL HA H 1 3.757 0.023 . 1 . . . . . 80 VAL HA . 51073 1 362 . 1 . 1 62 62 VAL HG11 H 1 0.304 0.000 . 1 . . . . . 80 VAL HG11 . 51073 1 363 . 1 . 1 62 62 VAL HG12 H 1 0.304 0.000 . 1 . . . . . 80 VAL HG12 . 51073 1 364 . 1 . 1 62 62 VAL HG13 H 1 0.304 0.000 . 1 . . . . . 80 VAL HG13 . 51073 1 365 . 1 . 1 62 62 VAL C C 13 178.659 0.051 . 1 . . . . . 80 VAL C . 51073 1 366 . 1 . 1 62 62 VAL CA C 13 65.788 0.116 . 1 . . . . . 80 VAL CA . 51073 1 367 . 1 . 1 62 62 VAL N N 15 120.139 0.067 . 1 . . . . . 80 VAL N . 51073 1 368 . 1 . 1 63 63 LEU H H 1 7.928 0.011 . 1 . . . . . 81 LEU H . 51073 1 369 . 1 . 1 63 63 LEU HA H 1 3.493 0.007 . 1 . . . . . 81 LEU HA . 51073 1 370 . 1 . 1 63 63 LEU HB2 H 1 2.068 0.003 . 2 . . . . . 81 LEU HB2 . 51073 1 371 . 1 . 1 63 63 LEU HB3 H 1 1.274 0.009 . 2 . . . . . 81 LEU HB3 . 51073 1 372 . 1 . 1 63 63 LEU HD11 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD11 . 51073 1 373 . 1 . 1 63 63 LEU HD12 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD12 . 51073 1 374 . 1 . 1 63 63 LEU HD13 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD13 . 51073 1 375 . 1 . 1 63 63 LEU HD21 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD21 . 51073 1 376 . 1 . 1 63 63 LEU HD22 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD22 . 51073 1 377 . 1 . 1 63 63 LEU HD23 H 1 0.960 0.021 . 1 . . . . . 81 LEU HD23 . 51073 1 378 . 1 . 1 63 63 LEU C C 13 179.389 0.000 . 1 . . . . . 81 LEU C . 51073 1 379 . 1 . 1 63 63 LEU CA C 13 57.892 0.107 . 1 . . . . . 81 LEU CA . 51073 1 380 . 1 . 1 63 63 LEU CB C 13 41.711 0.035 . 1 . . . . . 81 LEU CB . 51073 1 381 . 1 . 1 63 63 LEU CD1 C 13 22.976 0.065 . 1 . . . . . 81 LEU CD1 . 51073 1 382 . 1 . 1 63 63 LEU CD2 C 13 22.976 0.065 . 1 . . . . . 81 LEU CD2 . 51073 1 383 . 1 . 1 63 63 LEU N N 15 119.684 0.051 . 1 . . . . . 81 LEU N . 51073 1 384 . 1 . 1 64 64 ARG HA H 1 3.883 0.000 . 1 . . . . . 82 ARG HA . 51073 1 385 . 1 . 1 64 64 ARG C C 13 180.070 0.030 . 1 . . . . . 82 ARG C . 51073 1 386 . 1 . 1 64 64 ARG CA C 13 60.963 0.068 . 1 . . . . . 82 ARG CA . 51073 1 387 . 1 . 1 65 65 GLY H H 1 7.615 0.004 . 1 . . . . . 83 GLY H . 51073 1 388 . 1 . 1 65 65 GLY HA2 H 1 4.196 0.005 . 2 . . . . . 83 GLY HA2 . 51073 1 389 . 1 . 1 65 65 GLY HA3 H 1 4.011 0.003 . 2 . . . . . 83 GLY HA3 . 51073 1 390 . 1 . 1 65 65 GLY C C 13 177.321 0.052 . 1 . . . . . 83 GLY C . 51073 1 391 . 1 . 1 65 65 GLY CA C 13 47.370 0.103 . 1 . . . . . 83 GLY CA . 51073 1 392 . 1 . 1 65 65 GLY N N 15 108.405 0.069 . 1 . . . . . 83 GLY N . 51073 1 393 . 1 . 1 66 66 PHE H H 1 7.957 0.007 . 1 . . . . . 84 PHE H . 51073 1 394 . 1 . 1 66 66 PHE HD1 H 1 6.637 0.000 . 1 . . . . . 84 PHE HD1 . 51073 1 395 . 1 . 1 66 66 PHE HD2 H 1 6.637 0.000 . 1 . . . . . 84 PHE HD2 . 51073 1 396 . 1 . 1 66 66 PHE C C 13 178.479 0.037 . 1 . . . . . 84 PHE C . 51073 1 397 . 1 . 1 66 66 PHE CD1 C 13 129.607 0.000 . 1 . . . . . 84 PHE CD1 . 51073 1 398 . 1 . 1 66 66 PHE CD2 C 13 129.607 0.000 . 1 . . . . . 84 PHE CD2 . 51073 1 399 . 1 . 1 66 66 PHE N N 15 123.438 0.037 . 1 . . . . . 84 PHE N . 51073 1 400 . 1 . 1 67 67 ARG H H 1 8.657 0.005 . 1 . . . . . 85 ARG H . 51073 1 401 . 1 . 1 67 67 ARG HB2 H 1 2.315 0.000 . 2 . . . . . 85 ARG HB2 . 51073 1 402 . 1 . 1 67 67 ARG HB3 H 1 1.748 0.000 . 2 . . . . . 85 ARG HB3 . 51073 1 403 . 1 . 1 67 67 ARG C C 13 179.182 0.000 . 1 . . . . . 85 ARG C . 51073 1 404 . 1 . 1 67 67 ARG N N 15 120.646 0.031 . 1 . . . . . 85 ARG N . 51073 1 405 . 1 . 1 68 68 LYS HA H 1 4.259 0.000 . 1 . . . . . 86 LYS HA . 51073 1 406 . 1 . 1 68 68 LYS C C 13 178.688 0.000 . 1 . . . . . 86 LYS C . 51073 1 407 . 1 . 1 68 68 LYS CA C 13 59.834 0.000 . 1 . . . . . 86 LYS CA . 51073 1 408 . 1 . 1 69 69 GLU H H 1 8.170 0.018 . 1 . . . . . 87 GLU H . 51073 1 409 . 1 . 1 69 69 GLU HA H 1 4.387 0.004 . 1 . . . . . 87 GLU HA . 51073 1 410 . 1 . 1 69 69 GLU HB2 H 1 2.126 0.000 . 1 . . . . . 87 GLU HB2 . 51073 1 411 . 1 . 1 69 69 GLU HB3 H 1 2.126 0.000 . 1 . . . . . 87 GLU HB3 . 51073 1 412 . 1 . 1 69 69 GLU HG2 H 1 2.353 0.001 . 2 . . . . . 87 GLU HG2 . 51073 1 413 . 1 . 1 69 69 GLU HG3 H 1 2.527 0.007 . 2 . . . . . 87 GLU HG3 . 51073 1 414 . 1 . 1 69 69 GLU C C 13 179.341 0.000 . 1 . . . . . 87 GLU C . 51073 1 415 . 1 . 1 69 69 GLU CA C 13 59.073 0.136 . 1 . . . . . 87 GLU CA . 51073 1 416 . 1 . 1 69 69 GLU CB C 13 29.503 0.000 . 1 . . . . . 87 GLU CB . 51073 1 417 . 1 . 1 69 69 GLU CG C 13 35.725 0.000 . 1 . . . . . 87 GLU CG . 51073 1 418 . 1 . 1 69 69 GLU N N 15 121.899 0.065 . 1 . . . . . 87 GLU N . 51073 1 419 . 1 . 1 70 70 ILE HA H 1 4.073 0.003 . 1 . . . . . 88 ILE HA . 51073 1 420 . 1 . 1 70 70 ILE HB H 1 2.309 0.002 . 1 . . . . . 88 ILE HB . 51073 1 421 . 1 . 1 70 70 ILE HG21 H 1 1.091 0.001 . 1 . . . . . 88 ILE HG21 . 51073 1 422 . 1 . 1 70 70 ILE HG22 H 1 1.091 0.001 . 1 . . . . . 88 ILE HG22 . 51073 1 423 . 1 . 1 70 70 ILE HG23 H 1 1.091 0.001 . 1 . . . . . 88 ILE HG23 . 51073 1 424 . 1 . 1 70 70 ILE C C 13 178.362 0.000 . 1 . . . . . 88 ILE C . 51073 1 425 . 1 . 1 70 70 ILE CA C 13 64.300 0.000 . 1 . . . . . 88 ILE CA . 51073 1 426 . 1 . 1 70 70 ILE CB C 13 36.537 0.050 . 1 . . . . . 88 ILE CB . 51073 1 427 . 1 . 1 70 70 ILE CG2 C 13 18.343 0.000 . 1 . . . . . 88 ILE CG2 . 51073 1 428 . 1 . 1 71 71 GLY H H 1 8.114 0.000 . 1 . . . . . 89 GLY H . 51073 1 429 . 1 . 1 71 71 GLY HA2 H 1 4.156 0.009 . 2 . . . . . 89 GLY HA2 . 51073 1 430 . 1 . 1 71 71 GLY HA3 H 1 3.903 0.007 . 2 . . . . . 89 GLY HA3 . 51073 1 431 . 1 . 1 71 71 GLY C C 13 176.337 0.033 . 1 . . . . . 89 GLY C . 51073 1 432 . 1 . 1 71 71 GLY CA C 13 47.858 0.137 . 1 . . . . . 89 GLY CA . 51073 1 433 . 1 . 1 71 71 GLY N N 15 107.255 0.000 . 1 . . . . . 89 GLY N . 51073 1 434 . 1 . 1 72 72 ARG H H 1 8.229 0.005 . 1 . . . . . 90 ARG H . 51073 1 435 . 1 . 1 72 72 ARG HA H 1 4.225 0.007 . 1 . . . . . 90 ARG HA . 51073 1 436 . 1 . 1 72 72 ARG HD2 H 1 3.333 0.000 . 1 . . . . . 90 ARG HD2 . 51073 1 437 . 1 . 1 72 72 ARG HD3 H 1 3.333 0.000 . 1 . . . . . 90 ARG HD3 . 51073 1 438 . 1 . 1 72 72 ARG C C 13 179.428 0.029 . 1 . . . . . 90 ARG C . 51073 1 439 . 1 . 1 72 72 ARG CA C 13 60.037 0.195 . 1 . . . . . 90 ARG CA . 51073 1 440 . 1 . 1 72 72 ARG CD C 13 43.372 0.176 . 1 . . . . . 90 ARG CD . 51073 1 441 . 1 . 1 72 72 ARG N N 15 123.489 0.058 . 1 . . . . . 90 ARG N . 51073 1 442 . 1 . 1 73 73 MET H H 1 8.324 0.005 . 1 . . . . . 91 MET H . 51073 1 443 . 1 . 1 73 73 MET HA H 1 4.000 0.007 . 1 . . . . . 91 MET HA . 51073 1 444 . 1 . 1 73 73 MET C C 13 179.343 0.091 . 1 . . . . . 91 MET C . 51073 1 445 . 1 . 1 73 73 MET CA C 13 60.493 0.101 . 1 . . . . . 91 MET CA . 51073 1 446 . 1 . 1 73 73 MET N N 15 119.339 0.093 . 1 . . . . . 91 MET N . 51073 1 447 . 1 . 1 74 74 LEU H H 1 8.546 0.015 . 1 . . . . . 92 LEU H . 51073 1 448 . 1 . 1 74 74 LEU HA H 1 3.892 0.000 . 1 . . . . . 92 LEU HA . 51073 1 449 . 1 . 1 74 74 LEU C C 13 178.598 0.078 . 1 . . . . . 92 LEU C . 51073 1 450 . 1 . 1 74 74 LEU CA C 13 58.772 0.000 . 1 . . . . . 92 LEU CA . 51073 1 451 . 1 . 1 74 74 LEU N N 15 119.769 0.104 . 1 . . . . . 92 LEU N . 51073 1 452 . 1 . 1 75 75 ASN H H 1 8.112 0.005 . 1 . . . . . 93 ASN H . 51073 1 453 . 1 . 1 75 75 ASN HD21 H 1 7.616 0.000 . 1 . . . . . 93 ASN HD21 . 51073 1 454 . 1 . 1 75 75 ASN HD22 H 1 6.930 0.000 . 1 . . . . . 93 ASN HD22 . 51073 1 455 . 1 . 1 75 75 ASN C C 13 178.003 0.027 . 1 . . . . . 93 ASN C . 51073 1 456 . 1 . 1 75 75 ASN N N 15 118.634 0.072 . 1 . . . . . 93 ASN N . 51073 1 457 . 1 . 1 75 75 ASN ND2 N 15 112.988 0.000 . 1 . . . . . 93 ASN ND2 . 51073 1 458 . 1 . 1 76 76 ILE H H 1 8.076 0.007 . 1 . . . . . 94 ILE H . 51073 1 459 . 1 . 1 76 76 ILE HA H 1 3.809 0.080 . 1 . . . . . 94 ILE HA . 51073 1 460 . 1 . 1 76 76 ILE HB H 1 2.214 0.056 . 1 . . . . . 94 ILE HB . 51073 1 461 . 1 . 1 76 76 ILE HG21 H 1 1.149 0.000 . 1 . . . . . 94 ILE HG21 . 51073 1 462 . 1 . 1 76 76 ILE HG22 H 1 1.149 0.000 . 1 . . . . . 94 ILE HG22 . 51073 1 463 . 1 . 1 76 76 ILE HG23 H 1 1.149 0.000 . 1 . . . . . 94 ILE HG23 . 51073 1 464 . 1 . 1 76 76 ILE HD11 H 1 1.024 0.007 . 1 . . . . . 94 ILE HD11 . 51073 1 465 . 1 . 1 76 76 ILE HD12 H 1 1.024 0.007 . 1 . . . . . 94 ILE HD12 . 51073 1 466 . 1 . 1 76 76 ILE HD13 H 1 1.024 0.007 . 1 . . . . . 94 ILE HD13 . 51073 1 467 . 1 . 1 76 76 ILE C C 13 179.320 0.036 . 1 . . . . . 94 ILE C . 51073 1 468 . 1 . 1 76 76 ILE CA C 13 65.376 0.206 . 1 . . . . . 94 ILE CA . 51073 1 469 . 1 . 1 76 76 ILE CB C 13 38.636 0.228 . 1 . . . . . 94 ILE CB . 51073 1 470 . 1 . 1 76 76 ILE CG2 C 13 17.587 0.000 . 1 . . . . . 94 ILE CG2 . 51073 1 471 . 1 . 1 76 76 ILE CD1 C 13 13.952 0.094 . 1 . . . . . 94 ILE CD1 . 51073 1 472 . 1 . 1 76 76 ILE N N 15 119.798 0.037 . 1 . . . . . 94 ILE N . 51073 1 473 . 1 . 1 77 77 LEU H H 1 7.933 0.013 . 1 . . . . . 95 LEU H . 51073 1 474 . 1 . 1 77 77 LEU HA H 1 3.895 0.000 . 1 . . . . . 95 LEU HA . 51073 1 475 . 1 . 1 77 77 LEU HG H 1 0.646 0.000 . 1 . . . . . 95 LEU HG . 51073 1 476 . 1 . 1 77 77 LEU C C 13 178.773 0.097 . 1 . . . . . 95 LEU C . 51073 1 477 . 1 . 1 77 77 LEU CA C 13 57.897 0.187 . 1 . . . . . 95 LEU CA . 51073 1 478 . 1 . 1 77 77 LEU CG C 13 26.315 0.000 . 1 . . . . . 95 LEU CG . 51073 1 479 . 1 . 1 77 77 LEU N N 15 119.512 0.200 . 1 . . . . . 95 LEU N . 51073 1 480 . 1 . 1 78 78 ASN H H 1 8.491 0.005 . 1 . . . . . 96 ASN H . 51073 1 481 . 1 . 1 78 78 ASN C C 13 176.752 0.067 . 1 . . . . . 96 ASN C . 51073 1 482 . 1 . 1 78 78 ASN N N 15 116.083 0.047 . 1 . . . . . 96 ASN N . 51073 1 483 . 1 . 1 79 79 ARG H H 1 7.380 0.002 . 1 . . . . . 97 ARG H . 51073 1 484 . 1 . 1 79 79 ARG HB2 H 1 2.039 0.006 . 2 . . . . . 97 ARG HB2 . 51073 1 485 . 1 . 1 79 79 ARG HB3 H 1 1.866 0.019 . 2 . . . . . 97 ARG HB3 . 51073 1 486 . 1 . 1 79 79 ARG C C 13 177.152 0.035 . 1 . . . . . 97 ARG C . 51073 1 487 . 1 . 1 79 79 ARG CB C 13 30.864 0.144 . 1 . . . . . 97 ARG CB . 51073 1 488 . 1 . 1 79 79 ARG N N 15 116.326 0.022 . 1 . . . . . 97 ARG N . 51073 1 489 . 1 . 1 80 80 ARG H H 1 7.546 0.009 . 1 . . . . . 98 ARG H . 51073 1 490 . 1 . 1 80 80 ARG HA H 1 4.336 0.007 . 1 . . . . . 98 ARG HA . 51073 1 491 . 1 . 1 80 80 ARG HG2 H 1 1.879 0.000 . 1 . . . . . 98 ARG HG2 . 51073 1 492 . 1 . 1 80 80 ARG HG3 H 1 1.879 0.000 . 1 . . . . . 98 ARG HG3 . 51073 1 493 . 1 . 1 80 80 ARG C C 13 176.689 0.033 . 1 . . . . . 98 ARG C . 51073 1 494 . 1 . 1 80 80 ARG CA C 13 56.845 0.125 . 1 . . . . . 98 ARG CA . 51073 1 495 . 1 . 1 80 80 ARG CG C 13 27.162 0.033 . 1 . . . . . 98 ARG CG . 51073 1 496 . 1 . 1 80 80 ARG N N 15 120.101 0.050 . 1 . . . . . 98 ARG N . 51073 1 497 . 1 . 1 81 81 ARG H H 1 8.753 0.012 . 1 . . . . . 99 ARG H . 51073 1 498 . 1 . 1 81 81 ARG HA H 1 4.304 0.016 . 1 . . . . . 99 ARG HA . 51073 1 499 . 1 . 1 81 81 ARG HB2 H 1 1.906 0.017 . 1 . . . . . 99 ARG HB2 . 51073 1 500 . 1 . 1 81 81 ARG HB3 H 1 1.906 0.017 . 1 . . . . . 99 ARG HB3 . 51073 1 501 . 1 . 1 81 81 ARG HG2 H 1 1.698 0.002 . 1 . . . . . 99 ARG HG2 . 51073 1 502 . 1 . 1 81 81 ARG HG3 H 1 1.698 0.002 . 1 . . . . . 99 ARG HG3 . 51073 1 503 . 1 . 1 81 81 ARG HD2 H 1 3.256 0.001 . 1 . . . . . 99 ARG HD2 . 51073 1 504 . 1 . 1 81 81 ARG HD3 H 1 3.256 0.001 . 1 . . . . . 99 ARG HD3 . 51073 1 505 . 1 . 1 81 81 ARG C C 13 175.973 0.030 . 1 . . . . . 99 ARG C . 51073 1 506 . 1 . 1 81 81 ARG CA C 13 56.940 0.145 . 1 . . . . . 99 ARG CA . 51073 1 507 . 1 . 1 81 81 ARG CB C 13 30.813 0.232 . 1 . . . . . 99 ARG CB . 51073 1 508 . 1 . 1 81 81 ARG CG C 13 26.913 0.132 . 1 . . . . . 99 ARG CG . 51073 1 509 . 1 . 1 81 81 ARG CD C 13 42.902 0.124 . 1 . . . . . 99 ARG CD . 51073 1 510 . 1 . 1 81 81 ARG N N 15 121.945 0.059 . 1 . . . . . 99 ARG N . 51073 1 511 . 1 . 1 82 82 ARG H H 1 7.734 0.005 . 1 . . . . . 100 ARG H . 51073 1 512 . 1 . 1 82 82 ARG HB2 H 1 1.933 0.000 . 1 . . . . . 100 ARG HB2 . 51073 1 513 . 1 . 1 82 82 ARG HB3 H 1 1.933 0.000 . 1 . . . . . 100 ARG HB3 . 51073 1 514 . 1 . 1 82 82 ARG C C 13 179.946 0.000 . 1 . . . . . 100 ARG C . 51073 1 515 . 1 . 1 82 82 ARG CB C 13 31.506 0.000 . 1 . . . . . 100 ARG CB . 51073 1 516 . 1 . 1 82 82 ARG N N 15 123.344 0.040 . 1 . . . . . 100 ARG N . 51073 1 stop_ save_