data_50839 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50839 _Entry.Title ; NMR backbone resonance assignment of Japanese encephalitis virus capsid protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-21 _Entry.Accession_date 2021-03-21 _Entry.Last_release_date 2021-03-21 _Entry.Original_release_date 2021-03-21 _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 'NMR assignment of JEVplease' _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 Yuting Guo . . . . 50839 2 Kai Cheng . . . . 50839 3 Qiong Wu . . . . 50839 4 Guohua Xu . . . . 50839 5 Ling Jiang . . . . 50839 6 Conggang Li . . . . 50839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 50839 '15N chemical shifts' 103 50839 '1H chemical shifts' 104 50839 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 . . 2021-11-14 2021-03-21 update BMRB 'update entry citation' 50839 1 . . 2021-04-05 2021-03-21 original author 'original release' 50839 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50839 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34170495 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR backbone resonance assignment of Japanese encephalitis virus capsid protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 2 _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 403 _Citation.Page_last 407 _Citation.Year 2021 _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 Yuting Guo Y. . . . 50839 1 2 Chendie Yao C. . . . 50839 1 3 Kai Cheng K. . . . 50839 1 4 Qiong Wu Q. . . . 50839 1 5 Guohua Xu G. . . . 50839 1 6 Ling Jiang L. . . . 50839 1 7 Conggang Li C. . . . 50839 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50839 _Assembly.ID 1 _Assembly.Name 'Japanese encephalitis virus capsid protein' _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 'Japanese encephalitis virus capsid protein' 1 $entity_1 . . yes native no no . . . 50839 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50839 _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 ; HHHHHHMTKKPGGPGKNRAI NMLKRGLPRVFPLVGVKRVV MSLLDGRGPVRFVLALITFF KFTALAPTKALLGRWKAVEK SVAMKHLTSFKRELGTLIDA VNKRGRKQNKRGGNEGSIM ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 HIS . 50839 1 2 2 HIS . 50839 1 3 3 HIS . 50839 1 4 4 HIS . 50839 1 5 5 HIS . 50839 1 6 6 HIS . 50839 1 7 7 MET . 50839 1 8 8 THR . 50839 1 9 9 LYS . 50839 1 10 10 LYS . 50839 1 11 11 PRO . 50839 1 12 12 GLY . 50839 1 13 13 GLY . 50839 1 14 14 PRO . 50839 1 15 15 GLY . 50839 1 16 16 LYS . 50839 1 17 17 ASN . 50839 1 18 18 ARG . 50839 1 19 19 ALA . 50839 1 20 20 ILE . 50839 1 21 21 ASN . 50839 1 22 22 MET . 50839 1 23 23 LEU . 50839 1 24 24 LYS . 50839 1 25 25 ARG . 50839 1 26 26 GLY . 50839 1 27 27 LEU . 50839 1 28 28 PRO . 50839 1 29 29 ARG . 50839 1 30 30 VAL . 50839 1 31 31 PHE . 50839 1 32 32 PRO . 50839 1 33 33 LEU . 50839 1 34 34 VAL . 50839 1 35 35 GLY . 50839 1 36 36 VAL . 50839 1 37 37 LYS . 50839 1 38 38 ARG . 50839 1 39 39 VAL . 50839 1 40 40 VAL . 50839 1 41 41 MET . 50839 1 42 42 SER . 50839 1 43 43 LEU . 50839 1 44 44 LEU . 50839 1 45 45 ASP . 50839 1 46 46 GLY . 50839 1 47 47 ARG . 50839 1 48 48 GLY . 50839 1 49 49 PRO . 50839 1 50 50 VAL . 50839 1 51 51 ARG . 50839 1 52 52 PHE . 50839 1 53 53 VAL . 50839 1 54 54 LEU . 50839 1 55 55 ALA . 50839 1 56 56 LEU . 50839 1 57 57 ILE . 50839 1 58 58 THR . 50839 1 59 59 PHE . 50839 1 60 60 PHE . 50839 1 61 61 LYS . 50839 1 62 62 PHE . 50839 1 63 63 THR . 50839 1 64 64 ALA . 50839 1 65 65 LEU . 50839 1 66 66 ALA . 50839 1 67 67 PRO . 50839 1 68 68 THR . 50839 1 69 69 LYS . 50839 1 70 70 ALA . 50839 1 71 71 LEU . 50839 1 72 72 LEU . 50839 1 73 73 GLY . 50839 1 74 74 ARG . 50839 1 75 75 TRP . 50839 1 76 76 LYS . 50839 1 77 77 ALA . 50839 1 78 78 VAL . 50839 1 79 79 GLU . 50839 1 80 80 LYS . 50839 1 81 81 SER . 50839 1 82 82 VAL . 50839 1 83 83 ALA . 50839 1 84 84 MET . 50839 1 85 85 LYS . 50839 1 86 86 HIS . 50839 1 87 87 LEU . 50839 1 88 88 THR . 50839 1 89 89 SER . 50839 1 90 90 PHE . 50839 1 91 91 LYS . 50839 1 92 92 ARG . 50839 1 93 93 GLU . 50839 1 94 94 LEU . 50839 1 95 95 GLY . 50839 1 96 96 THR . 50839 1 97 97 LEU . 50839 1 98 98 ILE . 50839 1 99 99 ASP . 50839 1 100 100 ALA . 50839 1 101 101 VAL . 50839 1 102 102 ASN . 50839 1 103 103 LYS . 50839 1 104 104 ARG . 50839 1 105 105 GLY . 50839 1 106 106 ARG . 50839 1 107 107 LYS . 50839 1 108 108 GLN . 50839 1 109 109 ASN . 50839 1 110 110 LYS . 50839 1 111 111 ARG . 50839 1 112 112 GLY . 50839 1 113 113 GLY . 50839 1 114 114 ASN . 50839 1 115 115 GLU . 50839 1 116 116 GLY . 50839 1 117 117 SER . 50839 1 118 118 ILE . 50839 1 119 119 MET . 50839 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 . HIS 1 1 50839 1 . HIS 2 2 50839 1 . HIS 3 3 50839 1 . HIS 4 4 50839 1 . HIS 5 5 50839 1 . HIS 6 6 50839 1 . MET 7 7 50839 1 . THR 8 8 50839 1 . LYS 9 9 50839 1 . LYS 10 10 50839 1 . PRO 11 11 50839 1 . GLY 12 12 50839 1 . GLY 13 13 50839 1 . PRO 14 14 50839 1 . GLY 15 15 50839 1 . LYS 16 16 50839 1 . ASN 17 17 50839 1 . ARG 18 18 50839 1 . ALA 19 19 50839 1 . ILE 20 20 50839 1 . ASN 21 21 50839 1 . MET 22 22 50839 1 . LEU 23 23 50839 1 . LYS 24 24 50839 1 . ARG 25 25 50839 1 . GLY 26 26 50839 1 . LEU 27 27 50839 1 . PRO 28 28 50839 1 . ARG 29 29 50839 1 . VAL 30 30 50839 1 . PHE 31 31 50839 1 . PRO 32 32 50839 1 . LEU 33 33 50839 1 . VAL 34 34 50839 1 . GLY 35 35 50839 1 . VAL 36 36 50839 1 . LYS 37 37 50839 1 . ARG 38 38 50839 1 . VAL 39 39 50839 1 . VAL 40 40 50839 1 . MET 41 41 50839 1 . SER 42 42 50839 1 . LEU 43 43 50839 1 . LEU 44 44 50839 1 . ASP 45 45 50839 1 . GLY 46 46 50839 1 . ARG 47 47 50839 1 . GLY 48 48 50839 1 . PRO 49 49 50839 1 . VAL 50 50 50839 1 . ARG 51 51 50839 1 . PHE 52 52 50839 1 . VAL 53 53 50839 1 . LEU 54 54 50839 1 . ALA 55 55 50839 1 . LEU 56 56 50839 1 . ILE 57 57 50839 1 . THR 58 58 50839 1 . PHE 59 59 50839 1 . PHE 60 60 50839 1 . LYS 61 61 50839 1 . PHE 62 62 50839 1 . THR 63 63 50839 1 . ALA 64 64 50839 1 . LEU 65 65 50839 1 . ALA 66 66 50839 1 . PRO 67 67 50839 1 . THR 68 68 50839 1 . LYS 69 69 50839 1 . ALA 70 70 50839 1 . LEU 71 71 50839 1 . LEU 72 72 50839 1 . GLY 73 73 50839 1 . ARG 74 74 50839 1 . TRP 75 75 50839 1 . LYS 76 76 50839 1 . ALA 77 77 50839 1 . VAL 78 78 50839 1 . GLU 79 79 50839 1 . LYS 80 80 50839 1 . SER 81 81 50839 1 . VAL 82 82 50839 1 . ALA 83 83 50839 1 . MET 84 84 50839 1 . LYS 85 85 50839 1 . HIS 86 86 50839 1 . LEU 87 87 50839 1 . THR 88 88 50839 1 . SER 89 89 50839 1 . PHE 90 90 50839 1 . LYS 91 91 50839 1 . ARG 92 92 50839 1 . GLU 93 93 50839 1 . LEU 94 94 50839 1 . GLY 95 95 50839 1 . THR 96 96 50839 1 . LEU 97 97 50839 1 . ILE 98 98 50839 1 . ASP 99 99 50839 1 . ALA 100 100 50839 1 . VAL 101 101 50839 1 . ASN 102 102 50839 1 . LYS 103 103 50839 1 . ARG 104 104 50839 1 . GLY 105 105 50839 1 . ARG 106 106 50839 1 . LYS 107 107 50839 1 . GLN 108 108 50839 1 . ASN 109 109 50839 1 . LYS 110 110 50839 1 . ARG 111 111 50839 1 . GLY 112 112 50839 1 . GLY 113 113 50839 1 . ASN 114 114 50839 1 . GLU 115 115 50839 1 . GLY 116 116 50839 1 . SER 117 117 50839 1 . ILE 118 118 50839 1 . MET 119 119 50839 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 50839 _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 . 11072 organism . Flavivirus Flavivirus . . Viruses . Flavivirus 'Japanese encephalitis virus' . . . . . . . . . . . . . 50839 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 50839 _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 'BL21 (DE3)' . . plasmid . . pET-28a . . . 50839 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50839 _Sample.ID 1 _Sample.Name 'Japanese encephalitis virus capsid protein' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 entity_1 '[U-2H; U-13C; U-15N]' . . 1 $entity_1 . . 0.42 . . mM . . . . 50839 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50839 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 50839 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 50839 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298K, pH 6.0' _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' 200 . mM 50839 1 pH 6.0 . pH 50839 1 pressure 1 . atm 50839 1 temperature 298 . K 50839 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50839 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50839 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50839 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50839 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50839 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50839 3 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 50839 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800_NMR_spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50839 _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 TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 4 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50839 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 50839 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_reference_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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 50839 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50839 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 50839 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 50839 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '_Assigned_chem_shift_list' _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 TROSY' . . . 50839 1 2 '3D HNCACB' . . . 50839 1 3 '3D HNCA' . . . 50839 1 4 '3D HN(CO)CACB' . . . 50839 1 5 '3D HN(CO)CA' . . . 50839 1 6 '3D HNCACO' . . . 50839 1 7 '3D HNCO' . . . 50839 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 . . 50839 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 8 8 THR H H 1 8.087 0.000 . . . . . . . 8 T H . 50839 1 2 . 1 . 1 8 8 THR C C 13 176.15 0.000 . . . . . . . 8 T CO . 50839 1 3 . 1 . 1 8 8 THR CA C 13 61.572 0.000 . . . . . . . 8 T CA . 50839 1 4 . 1 . 1 8 8 THR CB C 13 69.346 0.000 . . . . . . . 8 T CB . 50839 1 5 . 1 . 1 8 8 THR N N 15 117.072 0.000 . . . . . . . 8 T N . 50839 1 6 . 1 . 1 9 9 LYS H H 1 8.267 0.005 . . . . . . . 9 K H . 50839 1 7 . 1 . 1 9 9 LYS CA C 13 55.066 0.139 . . . . . . . 9 K CA . 50839 1 8 . 1 . 1 9 9 LYS CB C 13 31.517 0.128 . . . . . . . 9 K CB . 50839 1 9 . 1 . 1 9 9 LYS N N 15 124.925 0.081 . . . . . . . 9 K N . 50839 1 10 . 1 . 1 10 10 LYS H H 1 8.291 0.003 . . . . . . . 10 K H . 50839 1 11 . 1 . 1 10 10 LYS CA C 13 53.864 0.138 . . . . . . . 10 K CA . 50839 1 12 . 1 . 1 10 10 LYS CB C 13 31.389 0.000 . . . . . . . 10 K CB . 50839 1 13 . 1 . 1 10 10 LYS N N 15 125.291 0.077 . . . . . . . 10 K N . 50839 1 14 . 1 . 1 11 11 PRO C C 13 177.548 0.049 . . . . . . . 11 P CO . 50839 1 15 . 1 . 1 11 11 PRO CA C 13 63.12 0.002 . . . . . . . 11 P CA . 50839 1 16 . 1 . 1 11 11 PRO CB C 13 31.046 0.000 . . . . . . . 11 P CB . 50839 1 17 . 1 . 1 12 12 GLY H H 1 8.338 0.001 . . . . . . . 12 G H . 50839 1 18 . 1 . 1 12 12 GLY C C 13 174.209 0.146 . . . . . . . 12 G CO . 50839 1 19 . 1 . 1 12 12 GLY CA C 13 44.165 0.053 . . . . . . . 12 G CA . 50839 1 20 . 1 . 1 12 12 GLY N N 15 109.734 0.092 . . . . . . . 12 G N . 50839 1 21 . 1 . 1 13 13 GLY H H 1 8.006 0.004 . . . . . . . 13 G H . 50839 1 22 . 1 . 1 13 13 GLY C C 13 171.851 0.000 . . . . . . . 13 G CO . 50839 1 23 . 1 . 1 13 13 GLY CA C 13 44.119 0.017 . . . . . . . 13 G CA . 50839 1 24 . 1 . 1 13 13 GLY N N 15 109.245 0.033 . . . . . . . 13 G N . 50839 1 25 . 1 . 1 14 14 PRO C C 13 177.245 0.041 . . . . . . . 14 P CO . 50839 1 26 . 1 . 1 14 14 PRO CA C 13 62.69 0.045 . . . . . . . 14 P CA . 50839 1 27 . 1 . 1 14 14 PRO CB C 13 30.865 0.000 . . . . . . . 14 P CB . 50839 1 28 . 1 . 1 15 15 GLY H H 1 8.336 0.005 . . . . . . . 15 G H . 50839 1 29 . 1 . 1 15 15 GLY C C 13 173.812 0.000 . . . . . . . 15 G CO . 50839 1 30 . 1 . 1 15 15 GLY CA C 13 44.631 0.040 . . . . . . . 15 G CA . 50839 1 31 . 1 . 1 15 15 GLY N N 15 109.753 0.059 . . . . . . . 15 G N . 50839 1 32 . 1 . 1 16 16 LYS H H 1 8.033 0.004 . . . . . . . 16 K H . 50839 1 33 . 1 . 1 16 16 LYS CA C 13 55.915 0.131 . . . . . . . 16 K CA . 50839 1 34 . 1 . 1 16 16 LYS CB C 13 31.571 0.086 . . . . . . . 16 K CB . 50839 1 35 . 1 . 1 16 16 LYS N N 15 121.145 0.128 . . . . . . . 16 K N . 50839 1 36 . 1 . 1 17 17 ASN H H 1 8.297 0.002 . . . . . . . 17 N H . 50839 1 37 . 1 . 1 17 17 ASN CA C 13 52.971 0.085 . . . . . . . 17 N CA . 50839 1 38 . 1 . 1 17 17 ASN CB C 13 37.947 0.101 . . . . . . . 17 N CB . 50839 1 39 . 1 . 1 17 17 ASN N N 15 119.746 0.076 . . . . . . . 17 N N . 50839 1 40 . 1 . 1 18 18 ARG H H 1 8.115 0.002 . . . . . . . 18 R H . 50839 1 41 . 1 . 1 18 18 ARG C C 13 176.957 0.000 . . . . . . . 18 R CO . 50839 1 42 . 1 . 1 18 18 ARG CA C 13 55.657 0.083 . . . . . . . 18 R CA . 50839 1 43 . 1 . 1 18 18 ARG CB C 13 29.381 0.048 . . . . . . . 18 R CB . 50839 1 44 . 1 . 1 18 18 ARG N N 15 122.153 0.060 . . . . . . . 18 R N . 50839 1 45 . 1 . 1 19 19 ALA H H 1 8.137 0.002 . . . . . . . 19 A H . 50839 1 46 . 1 . 1 19 19 ALA CA C 13 52.128 0.055 . . . . . . . 19 A CA . 50839 1 47 . 1 . 1 19 19 ALA CB C 13 17.909 0.001 . . . . . . . 19 A CB . 50839 1 48 . 1 . 1 19 19 ALA N N 15 125.38 0.075 . . . . . . . 19 A N . 50839 1 49 . 1 . 1 20 20 ILE H H 1 7.891 0.001 . . . . . . . 20 I H . 50839 1 50 . 1 . 1 20 20 ILE CA C 13 60.922 0.067 . . . . . . . 20 I CA . 50839 1 51 . 1 . 1 20 20 ILE CB C 13 37.619 0.094 . . . . . . . 20 I CB . 50839 1 52 . 1 . 1 20 20 ILE N N 15 119.933 0.083 . . . . . . . 20 I N . 50839 1 53 . 1 . 1 21 21 ASN H H 1 8.245 0.002 . . . . . . . 21 N H . 50839 1 54 . 1 . 1 21 21 ASN C C 13 177.433 0.018 . . . . . . . 21 N CO . 50839 1 55 . 1 . 1 21 21 ASN CA C 13 52.97 0.095 . . . . . . . 21 N CA . 50839 1 56 . 1 . 1 21 21 ASN CB C 13 38.039 0.133 . . . . . . . 21 N CB . 50839 1 57 . 1 . 1 21 21 ASN N N 15 122.006 0.099 . . . . . . . 21 N N . 50839 1 58 . 1 . 1 22 22 MET H H 1 8.162 0.001 . . . . . . . 22 M H . 50839 1 59 . 1 . 1 22 22 MET C C 13 175.573 0.000 . . . . . . . 22 M CO . 50839 1 60 . 1 . 1 22 22 MET CA C 13 54.685 0.016 . . . . . . . 22 M CA . 50839 1 61 . 1 . 1 22 22 MET CB C 13 31.565 0.108 . . . . . . . 22 M CB . 50839 1 62 . 1 . 1 22 22 MET N N 15 121.469 0.062 . . . . . . . 22 M N . 50839 1 63 . 1 . 1 23 23 LEU H H 1 7.954 0.000 . . . . . . . 23 L H . 50839 1 64 . 1 . 1 23 23 LEU C C 13 176.147 0.059 . . . . . . . 23 L CO . 50839 1 65 . 1 . 1 23 23 LEU CA C 13 55.242 0.049 . . . . . . . 23 L CA . 50839 1 66 . 1 . 1 23 23 LEU CB C 13 40.848 0.073 . . . . . . . 23 L CB . 50839 1 67 . 1 . 1 23 23 LEU N N 15 122.833 0.037 . . . . . . . 23 L N . 50839 1 68 . 1 . 1 24 24 LYS H H 1 8.023 0.003 . . . . . . . 24 K H . 50839 1 69 . 1 . 1 24 24 LYS C C 13 176.375 0.034 . . . . . . . 24 K CO . 50839 1 70 . 1 . 1 24 24 LYS CA C 13 55.901 0.119 . . . . . . . 24 K CA . 50839 1 71 . 1 . 1 24 24 LYS CB C 13 30.994 0.128 . . . . . . . 24 K CB . 50839 1 72 . 1 . 1 24 24 LYS N N 15 122.176 0.099 . . . . . . . 24 K N . 50839 1 73 . 1 . 1 25 25 ARG H H 1 8.084 0.001 . . . . . . . 25 R H . 50839 1 74 . 1 . 1 25 25 ARG C C 13 175.76 0.000 . . . . . . . 25 R CO . 50839 1 75 . 1 . 1 25 25 ARG CA C 13 55.569 0.089 . . . . . . . 25 R CA . 50839 1 76 . 1 . 1 25 25 ARG CB C 13 29.821 0.039 . . . . . . . 25 R CB . 50839 1 77 . 1 . 1 25 25 ARG N N 15 122.288 0.081 . . . . . . . 25 R N . 50839 1 78 . 1 . 1 26 26 GLY H H 1 8.196 0.001 . . . . . . . 26 G H . 50839 1 79 . 1 . 1 26 26 GLY CA C 13 44.45 0.085 . . . . . . . 26 G CA . 50839 1 80 . 1 . 1 26 26 GLY N N 15 110.096 0.158 . . . . . . . 26 G N . 50839 1 81 . 1 . 1 27 27 LEU H H 1 7.941 0.001 . . . . . . . 27 L H . 50839 1 82 . 1 . 1 27 27 LEU CA C 13 52.577 0.084 . . . . . . . 27 L CA . 50839 1 83 . 1 . 1 27 27 LEU CB C 13 40.369 0.000 . . . . . . . 27 L CB . 50839 1 84 . 1 . 1 27 27 LEU N N 15 123.286 0.061 . . . . . . . 27 L N . 50839 1 85 . 1 . 1 28 28 PRO C C 13 176.4 0.029 . . . . . . . 28 P CO . 50839 1 86 . 1 . 1 28 28 PRO CA C 13 62.56 0.083 . . . . . . . 28 P CA . 50839 1 87 . 1 . 1 28 28 PRO CB C 13 30.824 0.000 . . . . . . . 28 P CB . 50839 1 88 . 1 . 1 29 29 ARG H H 1 8.199 0.001 . . . . . . . 29 R H . 50839 1 89 . 1 . 1 29 29 ARG C C 13 175.755 0.153 . . . . . . . 29 R CO . 50839 1 90 . 1 . 1 29 29 ARG CA C 13 55.572 0.084 . . . . . . . 29 R CA . 50839 1 91 . 1 . 1 29 29 ARG CB C 13 29.538 0.129 . . . . . . . 29 R CB . 50839 1 92 . 1 . 1 29 29 ARG N N 15 121.964 0.034 . . . . . . . 29 R N . 50839 1 93 . 1 . 1 30 30 VAL H H 1 7.846 0.017 . . . . . . . 30 V H . 50839 1 94 . 1 . 1 30 30 VAL C C 13 175.263 0.088 . . . . . . . 30 V CO . 50839 1 95 . 1 . 1 30 30 VAL CA C 13 61.106 0.078 . . . . . . . 30 V CA . 50839 1 96 . 1 . 1 30 30 VAL CB C 13 31.993 0.034 . . . . . . . 30 V CB . 50839 1 97 . 1 . 1 30 30 VAL N N 15 121.719 0.076 . . . . . . . 30 V N . 50839 1 98 . 1 . 1 31 31 PHE H H 1 8.322 0.002 . . . . . . . 31 F H . 50839 1 99 . 1 . 1 31 31 PHE C C 13 173.664 0.000 . . . . . . . 31 F CO . 50839 1 100 . 1 . 1 31 31 PHE CA C 13 55.211 0.049 . . . . . . . 31 F CA . 50839 1 101 . 1 . 1 31 31 PHE CB C 13 38.273 0.000 . . . . . . . 31 F CB . 50839 1 102 . 1 . 1 31 31 PHE N N 15 126.052 0.028 . . . . . . . 31 F N . 50839 1 103 . 1 . 1 32 32 PRO C C 13 176.343 0.066 . . . . . . . 32 P CO . 50839 1 104 . 1 . 1 32 32 PRO CA C 13 62.545 0.169 . . . . . . . 32 P CA . 50839 1 105 . 1 . 1 32 32 PRO CB C 13 30.987 0.000 . . . . . . . 32 P CB . 50839 1 106 . 1 . 1 33 33 LEU H H 1 8.145 0.001 . . . . . . . 33 L H . 50839 1 107 . 1 . 1 33 33 LEU C C 13 176.409 0.054 . . . . . . . 33 L CO . 50839 1 108 . 1 . 1 33 33 LEU CA C 13 54.575 0.038 . . . . . . . 33 L CA . 50839 1 109 . 1 . 1 33 33 LEU CB C 13 41.384 0.019 . . . . . . . 33 L CB . 50839 1 110 . 1 . 1 33 33 LEU N N 15 122.816 0.015 . . . . . . . 33 L N . 50839 1 111 . 1 . 1 34 34 VAL H H 1 7.965 0.001 . . . . . . . 34 V H . 50839 1 112 . 1 . 1 34 34 VAL C C 13 176.687 0.033 . . . . . . . 34 V CO . 50839 1 113 . 1 . 1 34 34 VAL CA C 13 60.503 0.006 . . . . . . . 34 V CA . 50839 1 114 . 1 . 1 34 34 VAL CB C 13 33.522 0.005 . . . . . . . 34 V CB . 50839 1 115 . 1 . 1 34 34 VAL N N 15 118.474 0.057 . . . . . . . 34 V N . 50839 1 116 . 1 . 1 35 35 GLY H H 1 8.464 0.002 . . . . . . . 35 G H . 50839 1 117 . 1 . 1 35 35 GLY C C 13 176.228 0.000 . . . . . . . 35 G CO . 50839 1 118 . 1 . 1 35 35 GLY CA C 13 45.491 0.066 . . . . . . . 35 G CA . 50839 1 119 . 1 . 1 35 35 GLY N N 15 111.54 0.034 . . . . . . . 35 G N . 50839 1 120 . 1 . 1 36 36 VAL H H 1 8.703 0.004 . . . . . . . 36 V H . 50839 1 121 . 1 . 1 36 36 VAL C C 13 177.659 0.115 . . . . . . . 36 V CO . 50839 1 122 . 1 . 1 36 36 VAL CA C 13 65.001 0.043 . . . . . . . 36 V CA . 50839 1 123 . 1 . 1 36 36 VAL CB C 13 31.329 0.051 . . . . . . . 36 V CB . 50839 1 124 . 1 . 1 36 36 VAL N N 15 122.949 0.093 . . . . . . . 36 V N . 50839 1 125 . 1 . 1 37 37 LYS H H 1 8.153 0.007 . . . . . . . 37 K H . 50839 1 126 . 1 . 1 37 37 LYS C C 13 177.86 0.021 . . . . . . . 37 K CO . 50839 1 127 . 1 . 1 37 37 LYS CA C 13 60.864 0.090 . . . . . . . 37 K CA . 50839 1 128 . 1 . 1 37 37 LYS CB C 13 31.659 0.114 . . . . . . . 37 K CB . 50839 1 129 . 1 . 1 37 37 LYS N N 15 120.061 0.049 . . . . . . . 37 K N . 50839 1 130 . 1 . 1 38 38 ARG H H 1 6.978 0.006 . . . . . . . 38 R H . 50839 1 131 . 1 . 1 38 38 ARG C C 13 178.62 0.019 . . . . . . . 38 R CO . 50839 1 132 . 1 . 1 38 38 ARG CA C 13 58.593 0.063 . . . . . . . 38 R CA . 50839 1 133 . 1 . 1 38 38 ARG CB C 13 28.374 0.066 . . . . . . . 38 R CB . 50839 1 134 . 1 . 1 38 38 ARG N N 15 117.975 0.073 . . . . . . . 38 R N . 50839 1 135 . 1 . 1 39 39 VAL H H 1 7.439 0.003 . . . . . . . 39 V H . 50839 1 136 . 1 . 1 39 39 VAL C C 13 178.904 0.074 . . . . . . . 39 V CO . 50839 1 137 . 1 . 1 39 39 VAL CA C 13 66.168 0.021 . . . . . . . 39 V CA . 50839 1 138 . 1 . 1 39 39 VAL CB C 13 30.848 0.106 . . . . . . . 39 V CB . 50839 1 139 . 1 . 1 39 39 VAL N N 15 120.31 0.060 . . . . . . . 39 V N . 50839 1 140 . 1 . 1 40 40 VAL H H 1 8.186 0.000 . . . . . . . 40 V H . 50839 1 141 . 1 . 1 40 40 VAL C C 13 177.3 0.010 . . . . . . . 40 V CO . 50839 1 142 . 1 . 1 40 40 VAL CA C 13 66.638 0.077 . . . . . . . 40 V CA . 50839 1 143 . 1 . 1 40 40 VAL CB C 13 30.173 0.114 . . . . . . . 40 V CB . 50839 1 144 . 1 . 1 40 40 VAL N N 15 119.051 0.047 . . . . . . . 40 V N . 50839 1 145 . 1 . 1 41 41 MET H H 1 8.087 0.001 . . . . . . . 41 M H . 50839 1 146 . 1 . 1 41 41 MET C C 13 179.062 0.047 . . . . . . . 41 M CO . 50839 1 147 . 1 . 1 41 41 MET CA C 13 57.394 0.054 . . . . . . . 41 M CA . 50839 1 148 . 1 . 1 41 41 MET CB C 13 30.231 0.077 . . . . . . . 41 M CB . 50839 1 149 . 1 . 1 41 41 MET N N 15 118.01 0.016 . . . . . . . 41 M N . 50839 1 150 . 1 . 1 42 42 SER H H 1 8.022 0.014 . . . . . . . 42 S H . 50839 1 151 . 1 . 1 42 42 SER C C 13 177.096 0.000 . . . . . . . 42 S CO . 50839 1 152 . 1 . 1 42 42 SER CA C 13 62.205 0.081 . . . . . . . 42 S CA . 50839 1 153 . 1 . 1 42 42 SER N N 15 115.158 0.045 . . . . . . . 42 S N . 50839 1 154 . 1 . 1 43 43 LEU H H 1 7.727 0.004 . . . . . . . 43 L H . 50839 1 155 . 1 . 1 43 43 LEU C C 13 180.991 0.028 . . . . . . . 43 L CO . 50839 1 156 . 1 . 1 43 43 LEU CA C 13 57.339 0.074 . . . . . . . 43 L CA . 50839 1 157 . 1 . 1 43 43 LEU CB C 13 41.928 0.004 . . . . . . . 43 L CB . 50839 1 158 . 1 . 1 43 43 LEU N N 15 123.882 0.041 . . . . . . . 43 L N . 50839 1 159 . 1 . 1 44 44 LEU H H 1 7.683 0.001 . . . . . . . 44 L H . 50839 1 160 . 1 . 1 44 44 LEU C C 13 177.814 0.084 . . . . . . . 44 L CO . 50839 1 161 . 1 . 1 44 44 LEU CA C 13 57.236 0.036 . . . . . . . 44 L CA . 50839 1 162 . 1 . 1 44 44 LEU CB C 13 39.587 0.074 . . . . . . . 44 L CB . 50839 1 163 . 1 . 1 44 44 LEU N N 15 119.108 0.035 . . . . . . . 44 L N . 50839 1 164 . 1 . 1 45 45 ASP H H 1 7.248 0.001 . . . . . . . 45 D H . 50839 1 165 . 1 . 1 45 45 ASP C C 13 175.67 0.085 . . . . . . . 45 D CO . 50839 1 166 . 1 . 1 45 45 ASP CA C 13 53.882 0.039 . . . . . . . 45 D CA . 50839 1 167 . 1 . 1 45 45 ASP CB C 13 40.015 0.005 . . . . . . . 45 D CB . 50839 1 168 . 1 . 1 45 45 ASP N N 15 119.013 0.031 . . . . . . . 45 D N . 50839 1 169 . 1 . 1 46 46 GLY H H 1 8.019 0.001 . . . . . . . 46 G H . 50839 1 170 . 1 . 1 46 46 GLY C C 13 173.253 0.012 . . . . . . . 46 G CO . 50839 1 171 . 1 . 1 46 46 GLY CA C 13 45.325 0.045 . . . . . . . 46 G CA . 50839 1 172 . 1 . 1 46 46 GLY N N 15 107.637 0.077 . . . . . . . 46 G N . 50839 1 173 . 1 . 1 47 47 ARG H H 1 8.201 0.002 . . . . . . . 47 R H . 50839 1 174 . 1 . 1 47 47 ARG C C 13 174.896 0.092 . . . . . . . 47 R CO . 50839 1 175 . 1 . 1 47 47 ARG CA C 13 54.895 0.119 . . . . . . . 47 R CA . 50839 1 176 . 1 . 1 47 47 ARG CB C 13 30.541 0.056 . . . . . . . 47 R CB . 50839 1 177 . 1 . 1 47 47 ARG N N 15 123.038 0.077 . . . . . . . 47 R N . 50839 1 178 . 1 . 1 48 48 GLY H H 1 8.437 0.001 . . . . . . . 48 G H . 50839 1 179 . 1 . 1 48 48 GLY C C 13 170.609 0.000 . . . . . . . 48 G CO . 50839 1 180 . 1 . 1 48 48 GLY CA C 13 43.346 0.027 . . . . . . . 48 G CA . 50839 1 181 . 1 . 1 48 48 GLY N N 15 109.777 0.040 . . . . . . . 48 G N . 50839 1 182 . 1 . 1 49 49 PRO C C 13 178.467 0.050 . . . . . . . 49 P CO . 50839 1 183 . 1 . 1 49 49 PRO CA C 13 62.122 0.046 . . . . . . . 49 P CA . 50839 1 184 . 1 . 1 49 49 PRO CB C 13 30.814 0.000 . . . . . . . 49 P CB . 50839 1 185 . 1 . 1 50 50 VAL H H 1 8.67 0.001 . . . . . . . 50 V H . 50839 1 186 . 1 . 1 50 50 VAL C C 13 176.672 0.051 . . . . . . . 50 V CO . 50839 1 187 . 1 . 1 50 50 VAL CA C 13 66.126 0.016 . . . . . . . 50 V CA . 50839 1 188 . 1 . 1 50 50 VAL CB C 13 29.545 0.113 . . . . . . . 50 V CB . 50839 1 189 . 1 . 1 50 50 VAL N N 15 125.013 0.029 . . . . . . . 50 V N . 50839 1 190 . 1 . 1 51 51 ARG H H 1 8.857 0.006 . . . . . . . 51 R H . 50839 1 191 . 1 . 1 51 51 ARG C C 13 177.399 0.047 . . . . . . . 51 R CO . 50839 1 192 . 1 . 1 51 51 ARG CA C 13 60.171 0.038 . . . . . . . 51 R CA . 50839 1 193 . 1 . 1 51 51 ARG CB C 13 28.829 0.025 . . . . . . . 51 R CB . 50839 1 194 . 1 . 1 51 51 ARG N N 15 120.363 0.039 . . . . . . . 51 R N . 50839 1 195 . 1 . 1 52 52 PHE H H 1 6.92 0.003 . . . . . . . 52 F H . 50839 1 196 . 1 . 1 52 52 PHE C C 13 177.733 0.060 . . . . . . . 52 F CO . 50839 1 197 . 1 . 1 52 52 PHE CA C 13 57.085 0.142 . . . . . . . 52 F CA . 50839 1 198 . 1 . 1 52 52 PHE CB C 13 36.045 0.005 . . . . . . . 52 F CB . 50839 1 199 . 1 . 1 52 52 PHE N N 15 115.452 0.045 . . . . . . . 52 F N . 50839 1 200 . 1 . 1 53 53 VAL H H 1 7.724 0.002 . . . . . . . 53 V H . 50839 1 201 . 1 . 1 53 53 VAL C C 13 177.524 0.049 . . . . . . . 53 V CO . 50839 1 202 . 1 . 1 53 53 VAL CA C 13 66.226 0.073 . . . . . . . 53 V CA . 50839 1 203 . 1 . 1 53 53 VAL CB C 13 30.659 0.016 . . . . . . . 53 V CB . 50839 1 204 . 1 . 1 53 53 VAL N N 15 121.294 0.094 . . . . . . . 53 V N . 50839 1 205 . 1 . 1 54 54 LEU H H 1 8.3 0.003 . . . . . . . 54 L H . 50839 1 206 . 1 . 1 54 54 LEU C C 13 178.521 0.000 . . . . . . . 54 L CO . 50839 1 207 . 1 . 1 54 54 LEU CA C 13 57.452 0.014 . . . . . . . 54 L CA . 50839 1 208 . 1 . 1 54 54 LEU CB C 13 40.047 0.000 . . . . . . . 54 L CB . 50839 1 209 . 1 . 1 54 54 LEU N N 15 118.093 0.048 . . . . . . . 54 L N . 50839 1 210 . 1 . 1 55 55 ALA H H 1 8.244 0.001 . . . . . . . 55 A H . 50839 1 211 . 1 . 1 55 55 ALA C C 13 180.072 0.033 . . . . . . . 55 A CO . 50839 1 212 . 1 . 1 55 55 ALA CA C 13 54.682 0.034 . . . . . . . 55 A CA . 50839 1 213 . 1 . 1 55 55 ALA CB C 13 18.495 0.120 . . . . . . . 55 A CB . 50839 1 214 . 1 . 1 55 55 ALA N N 15 120.568 0.101 . . . . . . . 55 A N . 50839 1 215 . 1 . 1 56 56 LEU H H 1 8.552 0.002 . . . . . . . 56 L H . 50839 1 216 . 1 . 1 56 56 LEU CA C 13 56.19 0.000 . . . . . . . 56 L CA . 50839 1 217 . 1 . 1 56 56 LEU CB C 13 39.308 0.000 . . . . . . . 56 L CB . 50839 1 218 . 1 . 1 56 56 LEU N N 15 122.562 0.080 . . . . . . . 56 L N . 50839 1 219 . 1 . 1 57 57 ILE C C 13 178.764 0.000 . . . . . . . 57 I CO . 50839 1 220 . 1 . 1 57 57 ILE CA C 13 62.326 0.000 . . . . . . . 57 I CA . 50839 1 221 . 1 . 1 58 58 THR H H 1 7.529 0.002 . . . . . . . 58 T H . 50839 1 222 . 1 . 1 58 58 THR C C 13 173.637 0.000 . . . . . . . 58 T CO . 50839 1 223 . 1 . 1 58 58 THR CA C 13 66.186 0.066 . . . . . . . 58 T CA . 50839 1 224 . 1 . 1 58 58 THR N N 15 112.263 0.080 . . . . . . . 58 T N . 50839 1 225 . 1 . 1 59 59 PHE H H 1 6.812 0.002 . . . . . . . 59 F H . 50839 1 226 . 1 . 1 59 59 PHE C C 13 177.706 0.039 . . . . . . . 59 F CO . 50839 1 227 . 1 . 1 59 59 PHE CA C 13 61.587 0.082 . . . . . . . 59 F CA . 50839 1 228 . 1 . 1 59 59 PHE CB C 13 36.423 0.007 . . . . . . . 59 F CB . 50839 1 229 . 1 . 1 59 59 PHE N N 15 122.937 0.047 . . . . . . . 59 F N . 50839 1 230 . 1 . 1 60 60 PHE H H 1 7.575 0.004 . . . . . . . 60 F H . 50839 1 231 . 1 . 1 60 60 PHE C C 13 177.084 0.083 . . . . . . . 60 F CO . 50839 1 232 . 1 . 1 60 60 PHE CA C 13 63.306 0.070 . . . . . . . 60 F CA . 50839 1 233 . 1 . 1 60 60 PHE CB C 13 36.433 0.000 . . . . . . . 60 F CB . 50839 1 234 . 1 . 1 60 60 PHE N N 15 120.487 0.106 . . . . . . . 60 F N . 50839 1 235 . 1 . 1 61 61 LYS H H 1 7.628 0.001 . . . . . . . 61 K H . 50839 1 236 . 1 . 1 61 61 LYS C C 13 179.73 0.121 . . . . . . . 61 K CO . 50839 1 237 . 1 . 1 61 61 LYS CA C 13 56.836 0.128 . . . . . . . 61 K CA . 50839 1 238 . 1 . 1 61 61 LYS CB C 13 30.013 0.184 . . . . . . . 61 K CB . 50839 1 239 . 1 . 1 61 61 LYS N N 15 120.066 0.067 . . . . . . . 61 K N . 50839 1 240 . 1 . 1 62 62 PHE H H 1 8.413 0.002 . . . . . . . 62 F H . 50839 1 241 . 1 . 1 62 62 PHE C C 13 176.522 0.019 . . . . . . . 62 F CO . 50839 1 242 . 1 . 1 62 62 PHE CA C 13 55.882 0.042 . . . . . . . 62 F CA . 50839 1 243 . 1 . 1 62 62 PHE CB C 13 36.554 0.000 . . . . . . . 62 F CB . 50839 1 244 . 1 . 1 62 62 PHE N N 15 117.849 0.090 . . . . . . . 62 F N . 50839 1 245 . 1 . 1 63 63 THR H H 1 6.995 0.005 . . . . . . . 63 T H . 50839 1 246 . 1 . 1 63 63 THR C C 13 174.11 0.160 . . . . . . . 63 T CO . 50839 1 247 . 1 . 1 63 63 THR CA C 13 62.049 0.109 . . . . . . . 63 T CA . 50839 1 248 . 1 . 1 63 63 THR CB C 13 69.48 0.006 . . . . . . . 63 T CB . 50839 1 249 . 1 . 1 63 63 THR N N 15 105.465 0.112 . . . . . . . 63 T N . 50839 1 250 . 1 . 1 64 64 ALA H H 1 7.642 0.005 . . . . . . . 64 A H . 50839 1 251 . 1 . 1 64 64 ALA C C 13 176.474 0.091 . . . . . . . 64 A CO . 50839 1 252 . 1 . 1 64 64 ALA CA C 13 53.242 0.032 . . . . . . . 64 A CA . 50839 1 253 . 1 . 1 64 64 ALA CB C 13 15.949 0.169 . . . . . . . 64 A CB . 50839 1 254 . 1 . 1 64 64 ALA N N 15 122.04 0.056 . . . . . . . 64 A N . 50839 1 255 . 1 . 1 65 65 LEU H H 1 7.136 0.014 . . . . . . . 65 L H . 50839 1 256 . 1 . 1 65 65 LEU C C 13 175.74 0.048 . . . . . . . 65 L CO . 50839 1 257 . 1 . 1 65 65 LEU CA C 13 53.599 0.068 . . . . . . . 65 L CA . 50839 1 258 . 1 . 1 65 65 LEU CB C 13 43.048 0.031 . . . . . . . 65 L CB . 50839 1 259 . 1 . 1 65 65 LEU N N 15 120.073 0.025 . . . . . . . 65 L N . 50839 1 260 . 1 . 1 66 66 ALA H H 1 8.16 0.001 . . . . . . . 66 A H . 50839 1 261 . 1 . 1 66 66 ALA C C 13 174.937 0.000 . . . . . . . 66 A CO . 50839 1 262 . 1 . 1 66 66 ALA CA C 13 48.988 0.008 . . . . . . . 66 A CA . 50839 1 263 . 1 . 1 66 66 ALA CB C 13 17.359 0.000 . . . . . . . 66 A CB . 50839 1 264 . 1 . 1 66 66 ALA N N 15 125.66 0.015 . . . . . . . 66 A N . 50839 1 265 . 1 . 1 68 68 THR H H 1 5.333 0.000 . . . . . . . 68 T H . 50839 1 266 . 1 . 1 68 68 THR C C 13 174.824 0.005 . . . . . . . 68 T CO . 50839 1 267 . 1 . 1 68 68 THR CA C 13 59.971 0.060 . . . . . . . 68 T CA . 50839 1 268 . 1 . 1 68 68 THR CB C 13 68.911 0.000 . . . . . . . 68 T CB . 50839 1 269 . 1 . 1 68 68 THR N N 15 105.157 0.000 . . . . . . . 68 T N . 50839 1 270 . 1 . 1 69 69 LYS H H 1 8.694 0.001 . . . . . . . 69 K H . 50839 1 271 . 1 . 1 69 69 LYS C C 13 180.177 0.016 . . . . . . . 69 K CO . 50839 1 272 . 1 . 1 69 69 LYS CA C 13 59.442 0.063 . . . . . . . 69 K CA . 50839 1 273 . 1 . 1 69 69 LYS CB C 13 30.618 0.021 . . . . . . . 69 K CB . 50839 1 274 . 1 . 1 69 69 LYS N N 15 123.13 0.033 . . . . . . . 69 K N . 50839 1 275 . 1 . 1 70 70 ALA H H 1 8.722 0.001 . . . . . . . 70 A H . 50839 1 276 . 1 . 1 70 70 ALA C C 13 180.845 0.063 . . . . . . . 70 A CO . 50839 1 277 . 1 . 1 70 70 ALA CA C 13 54.083 0.065 . . . . . . . 70 A CA . 50839 1 278 . 1 . 1 70 70 ALA CB C 13 16.935 0.061 . . . . . . . 70 A CB . 50839 1 279 . 1 . 1 70 70 ALA N N 15 120.953 0.030 . . . . . . . 70 A N . 50839 1 280 . 1 . 1 71 71 LEU H H 1 7.152 0.001 . . . . . . . 71 L H . 50839 1 281 . 1 . 1 71 71 LEU CA C 13 57.772 0.109 . . . . . . . 71 L CA . 50839 1 282 . 1 . 1 71 71 LEU CB C 13 40.735 0.094 . . . . . . . 71 L CB . 50839 1 283 . 1 . 1 71 71 LEU N N 15 119.889 0.050 . . . . . . . 71 L N . 50839 1 284 . 1 . 1 72 72 LEU H H 1 8.133 0.004 . . . . . . . 72 L H . 50839 1 285 . 1 . 1 72 72 LEU C C 13 179.375 0.072 . . . . . . . 72 L CO . 50839 1 286 . 1 . 1 72 72 LEU CA C 13 57.701 0.030 . . . . . . . 72 L CA . 50839 1 287 . 1 . 1 72 72 LEU CB C 13 40.258 0.031 . . . . . . . 72 L CB . 50839 1 288 . 1 . 1 72 72 LEU N N 15 120.13 0.033 . . . . . . . 72 L N . 50839 1 289 . 1 . 1 73 73 GLY H H 1 8.204 0.006 . . . . . . . 73 G H . 50839 1 290 . 1 . 1 73 73 GLY C C 13 176.898 0.130 . . . . . . . 73 G CO . 50839 1 291 . 1 . 1 73 73 GLY CA C 13 46.619 0.043 . . . . . . . 73 G CA . 50839 1 292 . 1 . 1 73 73 GLY N N 15 105.58 0.073 . . . . . . . 73 G N . 50839 1 293 . 1 . 1 74 74 ARG H H 1 7.154 0.004 . . . . . . . 74 R H . 50839 1 294 . 1 . 1 74 74 ARG C C 13 179.07 0.000 . . . . . . . 74 R CO . 50839 1 295 . 1 . 1 74 74 ARG CA C 13 57.236 0.023 . . . . . . . 74 R CA . 50839 1 296 . 1 . 1 74 74 ARG CB C 13 27.771 0.000 . . . . . . . 74 R CB . 50839 1 297 . 1 . 1 74 74 ARG N N 15 119.951 0.055 . . . . . . . 74 R N . 50839 1 298 . 1 . 1 75 75 TRP C C 13 176.934 0.000 . . . . . . . 75 W CO . 50839 1 299 . 1 . 1 75 75 TRP CA C 13 58.653 0.057 . . . . . . . 75 W CA . 50839 1 300 . 1 . 1 75 75 TRP CB C 13 30.101 0.000 . . . . . . . 75 W CB . 50839 1 301 . 1 . 1 76 76 LYS H H 1 8.19 0.003 . . . . . . . 76 K H . 50839 1 302 . 1 . 1 76 76 LYS C C 13 176.587 0.018 . . . . . . . 76 K CO . 50839 1 303 . 1 . 1 76 76 LYS CA C 13 58.178 0.057 . . . . . . . 76 K CA . 50839 1 304 . 1 . 1 76 76 LYS CB C 13 31.305 0.035 . . . . . . . 76 K CB . 50839 1 305 . 1 . 1 76 76 LYS N N 15 117.684 0.092 . . . . . . . 76 K N . 50839 1 306 . 1 . 1 77 77 ALA H H 1 6.906 0.003 . . . . . . . 77 A H . 50839 1 307 . 1 . 1 77 77 ALA C C 13 177.568 0.043 . . . . . . . 77 A CO . 50839 1 308 . 1 . 1 77 77 ALA CA C 13 51.487 0.066 . . . . . . . 77 A CA . 50839 1 309 . 1 . 1 77 77 ALA CB C 13 18.83 0.036 . . . . . . . 77 A CB . 50839 1 310 . 1 . 1 77 77 ALA N N 15 118.191 0.038 . . . . . . . 77 A N . 50839 1 311 . 1 . 1 78 78 VAL H H 1 6.894 0.003 . . . . . . . 78 V H . 50839 1 312 . 1 . 1 78 78 VAL C C 13 175.187 0.042 . . . . . . . 78 V CO . 50839 1 313 . 1 . 1 78 78 VAL CA C 13 62.77 0.022 . . . . . . . 78 V CA . 50839 1 314 . 1 . 1 78 78 VAL CB C 13 30.473 0.042 . . . . . . . 78 V CB . 50839 1 315 . 1 . 1 78 78 VAL N N 15 120.328 0.027 . . . . . . . 78 V N . 50839 1 316 . 1 . 1 79 79 GLU H H 1 8.7 0.003 . . . . . . . 79 E H . 50839 1 317 . 1 . 1 79 79 GLU C C 13 177.207 0.040 . . . . . . . 79 E CO . 50839 1 318 . 1 . 1 79 79 GLU CA C 13 56.811 0.086 . . . . . . . 79 E CA . 50839 1 319 . 1 . 1 79 79 GLU CB C 13 29.058 0.128 . . . . . . . 79 E CB . 50839 1 320 . 1 . 1 79 79 GLU N N 15 130.149 0.034 . . . . . . . 79 E N . 50839 1 321 . 1 . 1 80 80 LYS H H 1 8.571 0.001 . . . . . . . 80 K H . 50839 1 322 . 1 . 1 80 80 LYS C C 13 177.527 0.047 . . . . . . . 80 K CO . 50839 1 323 . 1 . 1 80 80 LYS CA C 13 60.519 0.020 . . . . . . . 80 K CA . 50839 1 324 . 1 . 1 80 80 LYS CB C 13 31.489 0.020 . . . . . . . 80 K CB . 50839 1 325 . 1 . 1 80 80 LYS N N 15 126.022 0.028 . . . . . . . 80 K N . 50839 1 326 . 1 . 1 81 81 SER H H 1 8.713 0.001 . . . . . . . 81 S H . 50839 1 327 . 1 . 1 81 81 SER C C 13 177.194 0.107 . . . . . . . 81 S CO . 50839 1 328 . 1 . 1 81 81 SER CA C 13 61.074 0.105 . . . . . . . 81 S CA . 50839 1 329 . 1 . 1 81 81 SER N N 15 113.469 0.023 . . . . . . . 81 S N . 50839 1 330 . 1 . 1 82 82 VAL H H 1 6.795 0.001 . . . . . . . 82 V H . 50839 1 331 . 1 . 1 82 82 VAL C C 13 177.5 0.041 . . . . . . . 82 V CO . 50839 1 332 . 1 . 1 82 82 VAL CA C 13 65.23 0.084 . . . . . . . 82 V CA . 50839 1 333 . 1 . 1 82 82 VAL CB C 13 30.964 0.051 . . . . . . . 82 V CB . 50839 1 334 . 1 . 1 82 82 VAL N N 15 125.454 0.058 . . . . . . . 82 V N . 50839 1 335 . 1 . 1 83 83 ALA H H 1 8.038 0.004 . . . . . . . 83 A H . 50839 1 336 . 1 . 1 83 83 ALA C C 13 179.514 0.079 . . . . . . . 83 A CO . 50839 1 337 . 1 . 1 83 83 ALA CA C 13 54.724 0.025 . . . . . . . 83 A CA . 50839 1 338 . 1 . 1 83 83 ALA CB C 13 16.542 0.017 . . . . . . . 83 A CB . 50839 1 339 . 1 . 1 83 83 ALA N N 15 121.107 0.095 . . . . . . . 83 A N . 50839 1 340 . 1 . 1 84 84 MET H H 1 8.593 0.001 . . . . . . . 84 M H . 50839 1 341 . 1 . 1 84 84 MET C C 13 179.043 0.095 . . . . . . . 84 M CO . 50839 1 342 . 1 . 1 84 84 MET CA C 13 56.695 0.100 . . . . . . . 84 M CA . 50839 1 343 . 1 . 1 84 84 MET CB C 13 29.757 0.024 . . . . . . . 84 M CB . 50839 1 344 . 1 . 1 84 84 MET N N 15 114.871 0.076 . . . . . . . 84 M N . 50839 1 345 . 1 . 1 85 85 LYS H H 1 7.449 0.003 . . . . . . . 85 K H . 50839 1 346 . 1 . 1 85 85 LYS C C 13 179.255 0.068 . . . . . . . 85 K CO . 50839 1 347 . 1 . 1 85 85 LYS CA C 13 59.291 0.024 . . . . . . . 85 K CA . 50839 1 348 . 1 . 1 85 85 LYS CB C 13 30.382 0.115 . . . . . . . 85 K CB . 50839 1 349 . 1 . 1 85 85 LYS N N 15 121.898 0.035 . . . . . . . 85 K N . 50839 1 350 . 1 . 1 86 86 HIS H H 1 7.19 0.002 . . . . . . . 86 H H . 50839 1 351 . 1 . 1 86 86 HIS C C 13 177.304 0.044 . . . . . . . 86 H CO . 50839 1 352 . 1 . 1 86 86 HIS CA C 13 58.744 0.133 . . . . . . . 86 H CA . 50839 1 353 . 1 . 1 86 86 HIS CB C 13 30.534 0.006 . . . . . . . 86 H CB . 50839 1 354 . 1 . 1 86 86 HIS N N 15 116.669 0.024 . . . . . . . 86 H N . 50839 1 355 . 1 . 1 87 87 LEU H H 1 8.626 0.001 . . . . . . . 87 L H . 50839 1 356 . 1 . 1 87 87 LEU C C 13 179.233 0.054 . . . . . . . 87 L CO . 50839 1 357 . 1 . 1 87 87 LEU CA C 13 58.532 0.128 . . . . . . . 87 L CA . 50839 1 358 . 1 . 1 87 87 LEU CB C 13 40.784 0.000 . . . . . . . 87 L CB . 50839 1 359 . 1 . 1 87 87 LEU N N 15 117.491 0.019 . . . . . . . 87 L N . 50839 1 360 . 1 . 1 88 88 THR H H 1 7.87 0.002 . . . . . . . 88 T H . 50839 1 361 . 1 . 1 88 88 THR C C 13 177.406 0.046 . . . . . . . 88 T CO . 50839 1 362 . 1 . 1 88 88 THR CA C 13 66.2 0.132 . . . . . . . 88 T CA . 50839 1 363 . 1 . 1 88 88 THR CB C 13 68.116 0.003 . . . . . . . 88 T CB . 50839 1 364 . 1 . 1 88 88 THR N N 15 111.785 0.048 . . . . . . . 88 T N . 50839 1 365 . 1 . 1 89 89 SER H H 1 7.053 0.002 . . . . . . . 89 S H . 50839 1 366 . 1 . 1 89 89 SER CA C 13 61.184 0.000 . . . . . . . 89 S CA . 50839 1 367 . 1 . 1 89 89 SER CB C 13 62.228 0.000 . . . . . . . 89 S CB . 50839 1 368 . 1 . 1 89 89 SER N N 15 120.258 0.066 . . . . . . . 89 S N . 50839 1 369 . 1 . 1 90 90 PHE H H 1 8.169 0.000 . . . . . . . 90 F H . 50839 1 370 . 1 . 1 90 90 PHE C C 13 177.466 0.028 . . . . . . . 90 F CO . 50839 1 371 . 1 . 1 90 90 PHE CA C 13 55.942 0.012 . . . . . . . 90 F CA . 50839 1 372 . 1 . 1 90 90 PHE CB C 13 34.376 0.000 . . . . . . . 90 F CB . 50839 1 373 . 1 . 1 91 91 LYS H H 1 7.791 0.007 . . . . . . . 91 K H . 50839 1 374 . 1 . 1 91 91 LYS C C 13 179.21 0.063 . . . . . . . 91 K CO . 50839 1 375 . 1 . 1 91 91 LYS CA C 13 60.414 0.024 . . . . . . . 91 K CA . 50839 1 376 . 1 . 1 91 91 LYS CB C 13 31.126 0.009 . . . . . . . 91 K CB . 50839 1 377 . 1 . 1 91 91 LYS N N 15 120.226 0.060 . . . . . . . 91 K N . 50839 1 378 . 1 . 1 92 92 ARG H H 1 7.374 0.004 . . . . . . . 92 R H . 50839 1 379 . 1 . 1 92 92 ARG C C 13 179.878 0.000 . . . . . . . 92 R CO . 50839 1 380 . 1 . 1 92 92 ARG CA C 13 59.2 0.074 . . . . . . . 92 R CA . 50839 1 381 . 1 . 1 92 92 ARG CB C 13 28.694 0.053 . . . . . . . 92 R CB . 50839 1 382 . 1 . 1 92 92 ARG N N 15 120.45 0.058 . . . . . . . 92 R N . 50839 1 383 . 1 . 1 93 93 GLU H H 1 8.15 0.009 . . . . . . . 93 E H . 50839 1 384 . 1 . 1 93 93 GLU C C 13 179.945 0.020 . . . . . . . 93 E CO . 50839 1 385 . 1 . 1 93 93 GLU CA C 13 58.921 0.060 . . . . . . . 93 E CA . 50839 1 386 . 1 . 1 93 93 GLU CB C 13 28.724 0.023 . . . . . . . 93 E CB . 50839 1 387 . 1 . 1 93 93 GLU N N 15 120.117 0.067 . . . . . . . 93 E N . 50839 1 388 . 1 . 1 94 94 LEU H H 1 9.017 0.004 . . . . . . . 94 L H . 50839 1 389 . 1 . 1 94 94 LEU C C 13 178.623 0.110 . . . . . . . 94 L CO . 50839 1 390 . 1 . 1 94 94 LEU CA C 13 57.69 0.096 . . . . . . . 94 L CA . 50839 1 391 . 1 . 1 94 94 LEU CB C 13 40.891 0.011 . . . . . . . 94 L CB . 50839 1 392 . 1 . 1 94 94 LEU N N 15 121.163 0.062 . . . . . . . 94 L N . 50839 1 393 . 1 . 1 95 95 GLY H H 1 7.901 0.014 . . . . . . . 95 G H . 50839 1 394 . 1 . 1 95 95 GLY C C 13 176.358 0.000 . . . . . . . 95 G CO . 50839 1 395 . 1 . 1 95 95 GLY CA C 13 47.111 0.040 . . . . . . . 95 G CA . 50839 1 396 . 1 . 1 95 95 GLY N N 15 106.461 0.019 . . . . . . . 95 G N . 50839 1 397 . 1 . 1 96 96 THR H H 1 7.96 0.003 . . . . . . . 96 T H . 50839 1 398 . 1 . 1 96 96 THR C C 13 176.891 0.000 . . . . . . . 96 T CO . 50839 1 399 . 1 . 1 96 96 THR CA C 13 65.71 0.034 . . . . . . . 96 T CA . 50839 1 400 . 1 . 1 96 96 THR CB C 13 68.101 0.021 . . . . . . . 96 T CB . 50839 1 401 . 1 . 1 96 96 THR N N 15 118.206 0.066 . . . . . . . 96 T N . 50839 1 402 . 1 . 1 97 97 LEU H H 1 7.8 0.000 . . . . . . . 97 L H . 50839 1 403 . 1 . 1 97 97 LEU C C 13 178.266 0.021 . . . . . . . 97 L CO . 50839 1 404 . 1 . 1 97 97 LEU CA C 13 57.613 0.120 . . . . . . . 97 L CA . 50839 1 405 . 1 . 1 97 97 LEU CB C 13 41.409 0.067 . . . . . . . 97 L CB . 50839 1 406 . 1 . 1 97 97 LEU N N 15 125.142 0.055 . . . . . . . 97 L N . 50839 1 407 . 1 . 1 98 98 ILE H H 1 8.233 0.001 . . . . . . . 98 I H . 50839 1 408 . 1 . 1 98 98 ILE C C 13 177.647 0.118 . . . . . . . 98 I CO . 50839 1 409 . 1 . 1 98 98 ILE CA C 13 66.093 0.022 . . . . . . . 98 I CA . 50839 1 410 . 1 . 1 98 98 ILE CB C 13 37.132 0.012 . . . . . . . 98 I CB . 50839 1 411 . 1 . 1 98 98 ILE N N 15 120.271 0.022 . . . . . . . 98 I N . 50839 1 412 . 1 . 1 99 99 ASP H H 1 7.882 0.002 . . . . . . . 99 D H . 50839 1 413 . 1 . 1 99 99 ASP C C 13 178.087 0.063 . . . . . . . 99 D CO . 50839 1 414 . 1 . 1 99 99 ASP CA C 13 56.98 0.050 . . . . . . . 99 D CA . 50839 1 415 . 1 . 1 99 99 ASP CB C 13 40.132 0.006 . . . . . . . 99 D CB . 50839 1 416 . 1 . 1 99 99 ASP N N 15 119.128 0.034 . . . . . . . 99 D N . 50839 1 417 . 1 . 1 100 100 ALA H H 1 7.777 0.005 . . . . . . . 100 A H . 50839 1 418 . 1 . 1 100 100 ALA C C 13 181.19 0.071 . . . . . . . 100 A CO . 50839 1 419 . 1 . 1 100 100 ALA CA C 13 54.672 0.088 . . . . . . . 100 A CA . 50839 1 420 . 1 . 1 100 100 ALA CB C 13 17.111 0.023 . . . . . . . 100 A CB . 50839 1 421 . 1 . 1 100 100 ALA N N 15 121.26 0.049 . . . . . . . 100 A N . 50839 1 422 . 1 . 1 101 101 VAL H H 1 8.119 0.004 . . . . . . . 101 V H . 50839 1 423 . 1 . 1 101 101 VAL C C 13 177.84 0.107 . . . . . . . 101 V CO . 50839 1 424 . 1 . 1 101 101 VAL CA C 13 65.703 0.122 . . . . . . . 101 V CA . 50839 1 425 . 1 . 1 101 101 VAL CB C 13 30.115 0.041 . . . . . . . 101 V CB . 50839 1 426 . 1 . 1 101 101 VAL N N 15 120.073 0.055 . . . . . . . 101 V N . 50839 1 427 . 1 . 1 102 102 ASN H H 1 8.187 0.010 . . . . . . . 102 N H . 50839 1 428 . 1 . 1 102 102 ASN C C 13 176.938 0.069 . . . . . . . 102 N CO . 50839 1 429 . 1 . 1 102 102 ASN CA C 13 55.191 0.061 . . . . . . . 102 N CA . 50839 1 430 . 1 . 1 102 102 ASN CB C 13 38.399 0.065 . . . . . . . 102 N CB . 50839 1 431 . 1 . 1 102 102 ASN N N 15 117.777 0.094 . . . . . . . 102 N N . 50839 1 432 . 1 . 1 103 103 LYS H H 1 7.498 0.007 . . . . . . . 103 K H . 50839 1 433 . 1 . 1 103 103 LYS C C 13 177.007 0.110 . . . . . . . 103 K CO . 50839 1 434 . 1 . 1 103 103 LYS CA C 13 56.168 0.071 . . . . . . . 103 K CA . 50839 1 435 . 1 . 1 103 103 LYS CB C 13 31.729 0.047 . . . . . . . 103 K CB . 50839 1 436 . 1 . 1 103 103 LYS N N 15 117.102 0.086 . . . . . . . 103 K N . 50839 1 437 . 1 . 1 104 104 ARG H H 1 7.516 0.002 . . . . . . . 104 R H . 50839 1 438 . 1 . 1 104 104 ARG C C 13 177.015 0.048 . . . . . . . 104 R CO . 50839 1 439 . 1 . 1 104 104 ARG CA C 13 57.207 0.054 . . . . . . . 104 R CA . 50839 1 440 . 1 . 1 104 104 ARG CB C 13 29.507 0.027 . . . . . . . 104 R CB . 50839 1 441 . 1 . 1 104 104 ARG N N 15 121.145 0.050 . . . . . . . 104 R N . 50839 1 442 . 1 . 1 105 105 GLY H H 1 8.429 0.007 . . . . . . . 105 G H . 50839 1 443 . 1 . 1 105 105 GLY C C 13 174.159 0.100 . . . . . . . 105 G CO . 50839 1 444 . 1 . 1 105 105 GLY CA C 13 44.658 0.129 . . . . . . . 105 G CA . 50839 1 445 . 1 . 1 105 105 GLY N N 15 111.012 0.082 . . . . . . . 105 G N . 50839 1 446 . 1 . 1 106 106 ARG H H 1 7.916 0.001 . . . . . . . 106 R H . 50839 1 447 . 1 . 1 106 106 ARG C C 13 176.533 0.104 . . . . . . . 106 R CO . 50839 1 448 . 1 . 1 106 106 ARG CA C 13 55.974 0.124 . . . . . . . 106 R CA . 50839 1 449 . 1 . 1 106 106 ARG CB C 13 29.676 0.005 . . . . . . . 106 R CB . 50839 1 450 . 1 . 1 106 106 ARG N N 15 120.92 0.033 . . . . . . . 106 R N . 50839 1 451 . 1 . 1 107 107 LYS H H 1 8.307 0.001 . . . . . . . 107 K H . 50839 1 452 . 1 . 1 107 107 LYS C C 13 176.48 0.099 . . . . . . . 107 K CO . 50839 1 453 . 1 . 1 107 107 LYS CA C 13 55.597 0.140 . . . . . . . 107 K CA . 50839 1 454 . 1 . 1 107 107 LYS CB C 13 31.541 0.105 . . . . . . . 107 K CB . 50839 1 455 . 1 . 1 107 107 LYS N N 15 122.998 0.124 . . . . . . . 107 K N . 50839 1 456 . 1 . 1 108 108 GLN H H 1 8.337 0.003 . . . . . . . 108 Q H . 50839 1 457 . 1 . 1 108 108 GLN C C 13 175.568 0.054 . . . . . . . 108 Q CO . 50839 1 458 . 1 . 1 108 108 GLN CA C 13 54.828 0.140 . . . . . . . 108 Q CA . 50839 1 459 . 1 . 1 108 108 GLN CB C 13 28.627 0.021 . . . . . . . 108 Q CB . 50839 1 460 . 1 . 1 108 108 GLN N N 15 122.121 0.088 . . . . . . . 108 Q N . 50839 1 461 . 1 . 1 109 109 ASN H H 1 8.366 0.002 . . . . . . . 109 N H . 50839 1 462 . 1 . 1 109 109 ASN C C 13 175.485 0.041 . . . . . . . 109 N CO . 50839 1 463 . 1 . 1 109 109 ASN CA C 13 52.886 0.069 . . . . . . . 109 N CA . 50839 1 464 . 1 . 1 109 109 ASN CB C 13 38.07 0.021 . . . . . . . 109 N CB . 50839 1 465 . 1 . 1 109 109 ASN N N 15 120.791 0.074 . . . . . . . 109 N N . 50839 1 466 . 1 . 1 110 110 LYS H H 1 8.214 0.001 . . . . . . . 110 K H . 50839 1 467 . 1 . 1 110 110 LYS C C 13 176.47 0.143 . . . . . . . 110 K CO . 50839 1 468 . 1 . 1 110 110 LYS CA C 13 56.152 0.117 . . . . . . . 110 K CA . 50839 1 469 . 1 . 1 110 110 LYS CB C 13 30.824 0.063 . . . . . . . 110 K CB . 50839 1 470 . 1 . 1 110 110 LYS N N 15 122.34 0.042 . . . . . . . 110 K N . 50839 1 471 . 1 . 1 111 111 ARG H H 1 8.279 0.001 . . . . . . . 111 R H . 50839 1 472 . 1 . 1 111 111 ARG C C 13 176.809 0.135 . . . . . . . 111 R CO . 50839 1 473 . 1 . 1 111 111 ARG CA C 13 55.846 0.111 . . . . . . . 111 R CA . 50839 1 474 . 1 . 1 111 111 ARG CB C 13 29.461 0.033 . . . . . . . 111 R CB . 50839 1 475 . 1 . 1 111 111 ARG N N 15 122.609 0.040 . . . . . . . 111 R N . 50839 1 476 . 1 . 1 112 112 GLY H H 1 8.309 0.002 . . . . . . . 112 G H . 50839 1 477 . 1 . 1 112 112 GLY C C 13 174.331 0.026 . . . . . . . 112 G CO . 50839 1 478 . 1 . 1 112 112 GLY CA C 13 44.723 0.042 . . . . . . . 112 G CA . 50839 1 479 . 1 . 1 112 112 GLY N N 15 110.668 0.077 . . . . . . . 112 G N . 50839 1 480 . 1 . 1 113 113 GLY H H 1 8.176 0.009 . . . . . . . 113 G H . 50839 1 481 . 1 . 1 113 113 GLY C C 13 173.979 0.009 . . . . . . . 113 G CO . 50839 1 482 . 1 . 1 113 113 GLY CA C 13 44.732 0.038 . . . . . . . 113 G CA . 50839 1 483 . 1 . 1 113 113 GLY N N 15 109.175 0.043 . . . . . . . 113 G N . 50839 1 484 . 1 . 1 114 114 ASN H H 1 8.308 0.022 . . . . . . . 114 N H . 50839 1 485 . 1 . 1 114 114 ASN C C 13 175.454 0.028 . . . . . . . 114 N CO . 50839 1 486 . 1 . 1 114 114 ASN CA C 13 52.817 0.016 . . . . . . . 114 N CA . 50839 1 487 . 1 . 1 114 114 ASN CB C 13 38.163 0.049 . . . . . . . 114 N CB . 50839 1 488 . 1 . 1 114 114 ASN N N 15 119.133 0.111 . . . . . . . 114 N N . 50839 1 489 . 1 . 1 115 115 GLU H H 1 8.46 0.004 . . . . . . . 115 E H . 50839 1 490 . 1 . 1 115 115 GLU C C 13 177.033 0.032 . . . . . . . 115 E CO . 50839 1 491 . 1 . 1 115 115 GLU CA C 13 56.885 0.102 . . . . . . . 115 E CA . 50839 1 492 . 1 . 1 115 115 GLU CB C 13 28.731 0.032 . . . . . . . 115 E CB . 50839 1 493 . 1 . 1 115 115 GLU N N 15 121.741 0.052 . . . . . . . 115 E N . 50839 1 494 . 1 . 1 116 116 GLY H H 1 8.295 0.003 . . . . . . . 116 G H . 50839 1 495 . 1 . 1 116 116 GLY C C 13 173.983 0.088 . . . . . . . 116 G CO . 50839 1 496 . 1 . 1 116 116 GLY CA C 13 44.759 0.032 . . . . . . . 116 G CA . 50839 1 497 . 1 . 1 116 116 GLY N N 15 109.905 0.111 . . . . . . . 116 G N . 50839 1 498 . 1 . 1 117 117 SER H H 1 7.904 0.001 . . . . . . . 117 S H . 50839 1 499 . 1 . 1 117 117 SER C C 13 174.188 0.076 . . . . . . . 117 S CO . 50839 1 500 . 1 . 1 117 117 SER CA C 13 57.7 0.049 . . . . . . . 117 S CA . 50839 1 501 . 1 . 1 117 117 SER CB C 13 63.534 0.096 . . . . . . . 117 S CB . 50839 1 502 . 1 . 1 117 117 SER N N 15 115.682 0.046 . . . . . . . 117 S N . 50839 1 503 . 1 . 1 118 118 ILE H H 1 8.113 0.005 . . . . . . . 118 I H . 50839 1 504 . 1 . 1 118 118 ILE C C 13 175.26 0.048 . . . . . . . 118 I CO . 50839 1 505 . 1 . 1 118 118 ILE CA C 13 61.478 0.067 . . . . . . . 118 I CA . 50839 1 506 . 1 . 1 118 118 ILE CB C 13 37.405 0.020 . . . . . . . 118 I CB . 50839 1 507 . 1 . 1 118 118 ILE N N 15 122.788 0.060 . . . . . . . 118 I N . 50839 1 508 . 1 . 1 119 119 MET H H 1 7.788 0.001 . . . . . . . 119 M H . 50839 1 509 . 1 . 1 119 119 MET C C 13 180.483 0.000 . . . . . . . 119 M CO . 50839 1 510 . 1 . 1 119 119 MET CA C 13 56.485 0.033 . . . . . . . 119 M CA . 50839 1 511 . 1 . 1 119 119 MET CB C 13 32.805 0.000 . . . . . . . 119 M CB . 50839 1 512 . 1 . 1 119 119 MET N N 15 128.084 0.009 . . . . . . . 119 M N . 50839 1 stop_ save_